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 2oxw_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.987 3.960 0.046 0.000 0.244 106 G C 0.000 174.826 174.900 -0.124 0.000 0.946 106 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 107 P HA 0.536 nan 4.420 nan 0.000 0.271 107 P C -0.212 176.951 177.300 -0.227 0.000 1.218 107 P CA -0.216 62.773 63.100 -0.186 0.000 0.780 107 P CB 1.420 32.992 31.700 -0.212 0.000 0.901 108 V N -1.792 117.980 119.914 -0.236 0.000 3.078 108 V HA 0.540 4.687 4.120 0.046 0.000 0.311 108 V C -0.797 175.209 176.094 -0.147 0.000 1.138 108 V CA -1.442 60.736 62.300 -0.204 0.000 1.007 108 V CB 1.381 33.021 31.823 -0.305 0.000 1.045 108 V HN 0.509 nan 8.190 nan 0.000 0.432 109 W N 1.348 122.781 121.300 0.222 0.000 2.210 109 W HA 0.539 5.226 4.660 0.045 0.000 0.330 109 W C 1.254 177.853 176.519 0.132 0.000 1.334 109 W CA -0.366 57.082 57.345 0.172 0.000 1.227 109 W CB 0.523 30.090 29.460 0.178 0.000 1.178 109 W HN 0.517 nan 8.180 nan 0.000 0.560 110 R N 2.387 123.052 120.500 0.275 0.000 2.552 110 R HA 0.113 4.480 4.340 0.046 0.000 0.314 110 R C -0.142 176.168 176.300 0.017 0.000 1.041 110 R CA -0.183 55.980 56.100 0.104 0.000 1.076 110 R CB -0.059 30.274 30.300 0.054 0.000 1.290 110 R HN 0.440 nan 8.270 nan 0.000 0.563 111 K N -1.283 119.133 120.400 0.027 0.000 2.509 111 K HA 0.335 4.683 4.320 0.046 0.000 0.266 111 K C -0.260 176.231 176.600 -0.182 0.000 0.987 111 K CA -0.961 55.258 56.287 -0.113 0.000 0.868 111 K CB 1.369 33.880 32.500 0.018 0.000 1.421 111 K HN -0.156 nan 8.250 nan 0.000 0.444 112 H N -0.047 118.997 119.070 -0.044 0.000 2.553 112 H HA 0.105 4.688 4.556 0.045 0.000 0.276 112 H C -0.249 174.840 175.328 -0.397 0.000 0.979 112 H CA 0.470 56.378 56.048 -0.234 0.000 1.268 112 H CB 0.146 29.721 29.762 -0.311 0.000 1.450 112 H HN 0.442 nan 8.280 nan 0.000 0.527 113 Y N 1.632 121.888 120.300 -0.072 0.000 2.383 113 Y HA 0.235 4.812 4.550 0.045 0.000 0.344 113 Y C 0.235 176.003 175.900 -0.219 0.000 0.986 113 Y CA -0.411 57.599 58.100 -0.150 0.000 1.175 113 Y CB 0.839 39.245 38.460 -0.090 0.000 1.152 113 Y HN -0.089 nan 8.280 nan 0.000 0.511 114 I N 3.427 123.882 120.570 -0.192 0.000 2.474 114 I HA 0.314 4.511 4.170 0.046 0.000 0.294 114 I C 0.158 176.213 176.117 -0.102 0.000 1.005 114 I CA -0.814 60.331 61.300 -0.258 0.000 1.113 114 I CB 1.793 39.563 38.000 -0.382 0.000 1.289 114 I HN 0.517 nan 8.210 nan 0.000 0.436 115 T N 3.378 117.862 114.554 -0.117 0.000 2.925 115 T HA 0.760 5.137 4.350 0.046 0.000 0.285 115 T C -0.689 173.995 174.700 -0.027 0.000 1.021 115 T CA -0.572 61.476 62.100 -0.086 0.000 1.042 115 T CB 1.815 70.622 68.868 -0.102 0.000 1.037 115 T HN 0.499 nan 8.240 nan 0.000 0.481 116 Y N -0.327 119.863 120.300 -0.183 0.000 2.576 116 Y HA 0.839 5.418 4.550 0.048 0.000 0.346 116 Y C -0.574 175.293 175.900 -0.055 0.000 1.018 116 Y CA -1.585 56.438 58.100 -0.129 0.000 1.050 116 Y CB 1.814 40.130 38.460 -0.239 0.000 1.280 116 Y HN 0.962 nan 8.280 nan 0.000 0.474 117 R N 2.922 123.500 120.500 0.129 0.000 2.604 117 R HA 0.589 4.956 4.340 0.046 0.000 0.281 117 R C -2.027 174.351 176.300 0.131 0.000 1.020 117 R CA -0.753 55.374 56.100 0.044 0.000 0.899 117 R CB 1.596 31.908 30.300 0.020 0.000 1.205 117 R HN 0.961 nan 8.270 nan 0.000 0.450 118 I N 4.604 125.222 120.570 0.080 0.000 2.291 118 I HA 0.052 4.249 4.170 0.046 0.000 0.292 118 I C 1.080 177.163 176.117 -0.057 0.000 1.064 118 I CA -0.276 61.007 61.300 -0.028 0.000 1.269 118 I CB 1.172 39.058 38.000 -0.189 0.000 1.418 118 I HN 0.758 nan 8.210 nan 0.000 0.485 119 N N 5.590 124.285 118.700 -0.009 0.000 2.120 119 N HA -0.145 4.623 4.740 0.046 0.000 0.188 119 N C 0.153 175.688 175.510 0.041 0.000 1.024 119 N CA 1.268 54.337 53.050 0.033 0.000 0.852 119 N CB 0.283 38.801 38.487 0.052 0.000 1.003 119 N HN 0.794 nan 8.380 nan 0.000 0.424 120 N N -2.341 116.361 118.700 0.003 0.000 2.961 120 N HA 0.065 4.832 4.740 0.046 0.000 0.245 120 N C -1.915 173.573 175.510 -0.037 0.000 1.404 120 N CA -0.583 52.512 53.050 0.075 0.000 0.880 120 N CB 0.463 39.030 38.487 0.133 0.000 1.461 120 N HN -0.040 nan 8.380 nan 0.000 0.510 121 Y N -0.245 120.078 120.300 0.039 0.000 2.364 121 Y HA 0.361 4.940 4.550 0.049 0.000 0.340 121 Y C 0.975 176.651 175.900 -0.373 0.000 0.975 121 Y CA -0.603 57.404 58.100 -0.155 0.000 1.089 121 Y CB 2.033 40.431 38.460 -0.102 0.000 1.192 121 Y HN 0.584 nan 8.280 nan 0.000 0.454 122 T N 5.273 119.331 114.554 -0.827 0.000 2.928 122 T HA 0.069 4.447 4.350 0.046 0.000 0.305 122 T C -1.444 173.114 174.700 -0.236 0.000 1.035 122 T CA -1.290 60.419 62.100 -0.651 0.000 1.145 122 T CB 0.584 68.879 68.868 -0.955 0.000 0.963 122 T HN 0.510 nan 8.240 nan 0.000 0.545 123 P HA 0.093 nan 4.420 nan 0.000 0.245 123 P C 0.402 177.708 177.300 0.010 0.000 1.212 123 P CA 0.316 63.406 63.100 -0.017 0.000 0.774 123 P CB 0.259 31.976 31.700 0.028 0.000 0.999 124 D N -0.473 119.909 120.400 -0.029 0.000 2.269 124 D HA 0.027 4.695 4.640 0.046 0.000 0.208 124 D C 1.091 177.308 176.300 -0.138 0.000 0.963 124 D CA 1.118 55.076 54.000 -0.070 0.000 0.864 124 D CB -0.014 40.575 40.800 -0.351 0.000 0.936 124 D HN 0.302 nan 8.370 nan 0.000 0.505 125 M N -0.063 119.473 119.600 -0.107 0.000 2.658 125 M HA 0.246 4.753 4.480 0.046 0.000 0.295 125 M C -0.583 175.696 176.300 -0.034 0.000 1.248 125 M CA -0.933 54.324 55.300 -0.072 0.000 0.843 125 M CB 2.207 34.754 32.600 -0.089 0.000 1.749 125 M HN -0.347 nan 8.290 nan 0.000 0.464 126 N N 1.548 120.242 118.700 -0.010 0.000 2.454 126 N HA 0.089 4.856 4.740 0.046 0.000 0.254 126 N C 0.593 176.087 175.510 -0.026 0.000 1.228 126 N CA 0.008 53.047 53.050 -0.018 0.000 0.900 126 N CB 0.835 39.319 38.487 -0.005 0.000 1.089 126 N HN 0.511 nan 8.380 nan 0.000 0.449 127 R N 2.124 122.572 120.500 -0.086 0.000 2.096 127 R HA -0.207 4.160 4.340 0.046 0.000 0.240 127 R C 1.729 178.009 176.300 -0.033 0.000 1.139 127 R CA 1.585 57.583 56.100 -0.170 0.000 0.952 127 R CB -0.498 29.578 30.300 -0.374 0.000 0.854 127 R HN 0.789 nan 8.270 nan 0.000 0.436 128 E N 0.554 120.742 120.200 -0.021 0.000 2.153 128 E HA -0.169 4.208 4.350 0.046 0.000 0.194 128 E C 0.871 177.531 176.600 0.100 0.000 0.988 128 E CA 1.337 57.759 56.400 0.036 0.000 0.811 128 E CB -0.135 29.566 29.700 0.001 0.000 0.746 128 E HN 0.198 nan 8.360 nan 0.000 0.466 129 D N 0.962 121.411 120.400 0.081 0.000 2.183 129 D HA -0.076 4.591 4.640 0.046 0.000 0.203 129 D C 2.178 178.563 176.300 0.142 0.000 0.969 129 D CA 0.863 54.934 54.000 0.118 0.000 0.842 129 D CB 0.002 40.847 40.800 0.075 0.000 0.957 129 D HN 0.126 nan 8.370 nan 0.000 0.484 130 V N 1.606 121.599 119.914 0.131 0.000 2.295 130 V HA -0.220 3.927 4.120 0.046 0.000 0.246 130 V C 1.932 178.137 176.094 0.186 0.000 1.049 130 V CA 1.709 64.093 62.300 0.139 0.000 1.024 130 V CB -0.416 31.535 31.823 0.213 0.000 0.648 130 V HN 0.048 nan 8.190 nan 0.000 0.447 131 D N -1.056 119.508 120.400 0.275 0.000 2.116 131 D HA -0.229 4.438 4.640 0.046 0.000 0.193 131 D C 1.937 178.387 176.300 0.249 0.000 0.998 131 D CA 1.840 56.008 54.000 0.281 0.000 0.836 131 D CB -0.331 40.631 40.800 0.270 0.000 0.951 131 D HN 0.604 nan 8.370 nan 0.000 0.449 132 Y N 1.081 121.443 120.300 0.104 0.000 2.200 132 Y HA -0.138 4.441 4.550 0.047 0.000 0.290 132 Y C 2.325 178.265 175.900 0.066 0.000 1.137 132 Y CA 1.627 59.773 58.100 0.075 0.000 1.163 132 Y CB -0.092 38.391 38.460 0.038 0.000 0.988 132 Y HN -0.047 nan 8.280 nan 0.000 0.518 133 A N 0.519 123.378 122.820 0.065 0.000 1.908 133 A HA -0.203 4.145 4.320 0.046 0.000 0.218 133 A C 2.069 179.650 177.584 -0.005 0.000 1.181 133 A CA 1.962 54.011 52.037 0.020 0.000 0.627 133 A CB -0.888 18.157 19.000 0.076 0.000 0.818 133 A HN 0.512 nan 8.150 nan 0.000 0.445 134 I N -0.525 120.025 120.570 -0.033 0.000 2.252 134 I HA -0.167 4.030 4.170 0.046 0.000 0.245 134 I C 2.535 178.630 176.117 -0.037 0.000 1.102 134 I CA 1.678 62.917 61.300 -0.101 0.000 1.385 134 I CB -1.265 36.702 38.000 -0.056 0.000 1.064 134 I HN 0.466 nan 8.210 nan 0.000 0.414 135 R N 1.220 121.755 120.500 0.058 0.000 2.083 135 R HA -0.183 4.184 4.340 0.046 0.000 0.237 135 R C 2.264 178.567 176.300 0.005 0.000 1.137 135 R CA 1.399 57.567 56.100 0.113 0.000 0.951 135 R CB 0.034 30.412 30.300 0.129 0.000 0.851 135 R HN 0.134 nan 8.270 nan 0.000 0.434 136 K N 0.243 120.537 120.400 -0.177 0.000 2.097 136 K HA -0.079 4.269 4.320 0.046 0.000 0.206 136 K C 1.975 178.641 176.600 0.110 0.000 1.049 136 K CA 1.351 57.542 56.287 -0.160 0.000 0.933 136 K CB -0.350 31.856 32.500 -0.490 0.000 0.717 136 K HN 0.306 nan 8.250 nan 0.000 0.442 137 A N 0.381 123.249 122.820 0.079 0.000 1.898 137 A HA -0.101 4.247 4.320 0.046 0.000 0.216 137 A C 2.133 179.567 177.584 -0.250 0.000 1.181 137 A CA 1.101 53.028 52.037 -0.184 0.000 0.620 137 A CB -0.721 18.040 19.000 -0.399 0.000 0.819 137 A HN 0.208 nan 8.150 nan 0.000 0.442 138 F N 0.102 119.916 119.950 -0.226 0.000 2.171 138 F HA -0.214 4.343 4.527 0.049 0.000 0.300 138 F C 2.778 178.553 175.800 -0.042 0.000 1.090 138 F CA 1.791 59.577 58.000 -0.357 0.000 1.293 138 F CB -0.275 38.349 39.000 -0.627 0.000 1.013 138 F HN 0.277 nan 8.300 nan 0.000 0.486 139 Q N -0.243 119.672 119.800 0.191 0.000 2.124 139 Q HA -0.177 4.190 4.340 0.046 0.000 0.202 139 Q C 2.358 178.427 176.000 0.115 0.000 0.977 139 Q CA 1.545 57.457 55.803 0.182 0.000 0.850 139 Q CB -0.445 28.360 28.738 0.111 0.000 0.901 139 Q HN 0.276 nan 8.270 nan 0.000 0.429 140 V N -0.383 119.532 119.914 0.001 0.000 2.324 140 V HA -0.276 3.871 4.120 0.046 0.000 0.250 140 V C 1.502 177.473 176.094 -0.206 0.000 1.060 140 V CA 2.036 64.238 62.300 -0.164 0.000 1.042 140 V CB -0.521 31.065 31.823 -0.395 0.000 0.650 140 V HN 0.496 nan 8.190 nan 0.000 0.450 141 W N 0.037 121.402 121.300 0.108 0.000 2.539 141 W HA -0.052 4.636 4.660 0.046 0.000 0.281 141 W C 2.828 179.479 176.519 0.220 0.000 1.220 141 W CA 0.843 58.276 57.345 0.146 0.000 1.332 141 W CB -0.523 29.008 29.460 0.119 0.000 1.095 141 W HN 0.282 nan 8.180 nan 0.000 0.571 142 S N 0.359 116.377 115.700 0.530 0.000 2.419 142 S HA -0.194 4.303 4.470 0.046 0.000 0.233 142 S C 1.517 176.218 174.600 0.169 0.000 1.016 142 S CA 1.283 59.676 58.200 0.322 0.000 0.974 142 S CB -0.674 62.720 63.200 0.324 0.000 0.786 142 S HN 0.210 nan 8.310 nan 0.000 0.492 143 N N 1.791 120.581 118.700 0.150 0.000 2.289 143 N HA -0.048 4.719 4.740 0.046 0.000 0.184 143 N C 1.435 176.992 175.510 0.079 0.000 1.016 143 N CA 1.546 54.647 53.050 0.085 0.000 0.872 143 N CB -0.236 38.282 38.487 0.052 0.000 0.973 143 N HN 0.694 nan 8.380 nan 0.000 0.433 144 V N -3.600 116.387 119.914 0.123 0.000 3.253 144 V HA 0.385 4.533 4.120 0.046 0.000 0.320 144 V C 0.354 176.541 176.094 0.156 0.000 1.442 144 V CA -0.031 62.345 62.300 0.127 0.000 1.097 144 V CB -0.071 31.835 31.823 0.139 0.000 1.008 144 V HN 0.170 nan 8.190 nan 0.000 0.463 145 T N -3.558 111.076 114.554 0.133 0.000 2.812 145 T HA 0.643 5.021 4.350 0.046 0.000 0.294 145 T C -2.755 171.948 174.700 0.005 0.000 1.159 145 T CA -1.141 61.020 62.100 0.101 0.000 1.008 145 T CB 1.537 70.454 68.868 0.082 0.000 1.289 145 T HN -0.005 nan 8.240 nan 0.000 0.514 146 P HA 0.309 nan 4.420 nan 0.000 0.245 146 P C -0.034 177.115 177.300 -0.253 0.000 1.212 146 P CA -0.073 62.916 63.100 -0.185 0.000 0.774 146 P CB -0.162 31.351 31.700 -0.311 0.000 0.999 147 L N 0.173 121.253 121.223 -0.238 0.000 2.439 147 L HA 0.197 4.565 4.340 0.046 0.000 0.269 147 L C 0.880 177.413 176.870 -0.562 0.000 1.179 147 L CA 0.047 54.613 54.840 -0.456 0.000 0.828 147 L CB 0.357 42.034 42.059 -0.636 0.000 1.106 147 L HN -0.199 nan 8.230 nan 0.000 0.467 148 K N 3.030 123.020 120.400 -0.683 0.000 2.345 148 K HA 0.532 4.880 4.320 0.046 0.000 0.255 148 K C -1.216 175.030 176.600 -0.591 0.000 0.934 148 K CA -0.462 55.527 56.287 -0.496 0.000 0.801 148 K CB 2.063 34.354 32.500 -0.347 0.000 1.137 148 K HN 0.175 nan 8.250 nan 0.000 0.424 149 F N 0.312 120.243 119.950 -0.031 0.000 2.482 149 F HA 0.402 4.957 4.527 0.047 0.000 0.331 149 F C 0.391 176.174 175.800 -0.028 0.000 1.115 149 F CA -0.534 57.412 58.000 -0.090 0.000 0.955 149 F CB 2.081 40.950 39.000 -0.217 0.000 1.136 149 F HN 0.191 nan 8.300 nan 0.000 0.452 150 S N 2.071 117.820 115.700 0.082 0.000 2.538 150 S HA 0.378 4.875 4.470 0.046 0.000 0.288 150 S C -0.831 173.527 174.600 -0.404 0.000 1.108 150 S CA -1.056 57.103 58.200 -0.069 0.000 0.971 150 S CB 1.895 65.065 63.200 -0.050 0.000 1.041 150 S HN 0.542 nan 8.310 nan 0.000 0.483 151 K N 3.529 123.568 120.400 -0.602 0.000 2.276 151 K HA 0.489 4.837 4.320 0.046 0.000 0.283 151 K C -0.389 175.961 176.600 -0.418 0.000 1.044 151 K CA -0.411 55.321 56.287 -0.925 0.000 0.944 151 K CB 0.224 32.316 32.500 -0.681 0.000 1.012 151 K HN 0.720 nan 8.250 nan 0.000 0.472 152 I N 0.918 121.279 120.570 -0.348 0.000 2.797 152 I HA 0.363 4.561 4.170 0.046 0.000 0.307 152 I C -0.488 175.562 176.117 -0.111 0.000 1.033 152 I CA -0.836 60.361 61.300 -0.172 0.000 1.071 152 I CB 2.242 40.166 38.000 -0.127 0.000 1.255 152 I HN 0.662 nan 8.210 nan 0.000 0.445 153 N N 1.040 119.707 118.700 -0.056 0.000 2.184 153 N HA 0.140 4.908 4.740 0.046 0.000 0.206 153 N C -0.261 175.250 175.510 0.002 0.000 1.151 153 N CA -0.022 53.020 53.050 -0.012 0.000 0.878 153 N CB 0.979 39.468 38.487 0.003 0.000 1.014 153 N HN 0.742 nan 8.380 nan 0.000 0.512 154 T N -0.840 113.708 114.554 -0.010 0.000 2.821 154 T HA 0.580 4.958 4.350 0.046 0.000 0.306 154 T C -0.276 174.420 174.700 -0.005 0.000 1.313 154 T CA 0.278 62.377 62.100 -0.000 0.000 1.012 154 T CB 1.239 70.106 68.868 -0.000 0.000 1.298 154 T HN 0.304 nan 8.240 nan 0.000 0.502 155 G N 2.157 110.960 108.800 0.004 0.000 2.693 155 G HA2 -0.146 3.841 3.960 0.046 0.000 0.226 155 G HA3 -0.146 3.841 3.960 0.046 0.000 0.226 155 G C -0.230 174.676 174.900 0.009 0.000 1.354 155 G CA 0.011 45.113 45.100 0.004 0.000 0.873 155 G HN 0.970 nan 8.290 nan 0.000 0.562 156 M N 1.267 120.873 119.600 0.010 0.000 2.084 156 M HA 0.617 5.124 4.480 0.046 0.000 0.351 156 M C 0.658 176.966 176.300 0.013 0.000 1.240 156 M CA -0.002 55.311 55.300 0.021 0.000 1.083 156 M CB 0.438 33.054 32.600 0.027 0.000 1.593 156 M HN 1.434 nan 8.290 nan 0.000 0.463 157 A N 3.886 126.719 122.820 0.021 0.000 2.264 157 A HA 0.325 4.673 4.320 0.046 0.000 0.304 157 A C 0.454 178.058 177.584 0.033 0.000 1.100 157 A CA -0.641 51.401 52.037 0.009 0.000 0.839 157 A CB 0.484 19.494 19.000 0.018 0.000 1.121 157 A HN 0.906 nan 8.150 nan 0.000 0.496 158 D N -0.074 120.317 120.400 -0.016 0.000 2.084 158 D HA -0.033 4.635 4.640 0.046 0.000 0.196 158 D C 0.210 176.576 176.300 0.109 0.000 0.985 158 D CA 1.663 55.645 54.000 -0.029 0.000 0.826 158 D CB -0.010 40.538 40.800 -0.419 0.000 0.978 158 D HN 0.481 nan 8.370 nan 0.000 0.456 159 I N 1.708 122.343 120.570 0.107 0.000 2.359 159 I HA 0.137 4.334 4.170 0.046 0.000 0.284 159 I C -0.667 175.581 176.117 0.219 0.000 1.018 159 I CA -0.763 60.667 61.300 0.216 0.000 1.173 159 I CB 1.842 40.012 38.000 0.283 0.000 1.326 159 I HN -0.153 nan 8.210 nan 0.000 0.462 160 L N 8.445 129.785 121.223 0.196 0.000 2.276 160 L HA 0.443 4.810 4.340 0.046 0.000 0.286 160 L C -0.404 176.583 176.870 0.195 0.000 1.061 160 L CA -0.132 54.816 54.840 0.181 0.000 0.807 160 L CB 1.376 43.532 42.059 0.162 0.000 1.177 160 L HN 0.258 nan 8.230 nan 0.000 0.429 161 V N 6.258 126.270 119.914 0.163 0.000 2.370 161 V HA 0.526 4.674 4.120 0.046 0.000 0.279 161 V C -0.304 175.804 176.094 0.024 0.000 1.029 161 V CA -0.489 61.877 62.300 0.109 0.000 0.870 161 V CB 1.557 33.413 31.823 0.056 0.000 0.984 161 V HN 0.546 nan 8.190 nan 0.000 0.451 162 V N 5.458 125.375 119.914 0.007 0.000 2.709 162 V HA 0.539 4.687 4.120 0.046 0.000 0.308 162 V C -0.870 175.101 176.094 -0.205 0.000 1.062 162 V CA -0.680 61.586 62.300 -0.057 0.000 0.901 162 V CB 2.032 33.786 31.823 -0.115 0.000 1.003 162 V HN 0.650 nan 8.190 nan 0.000 0.425 163 F N 2.910 122.862 119.950 0.004 0.000 2.427 163 F HA 0.843 5.401 4.527 0.052 0.000 0.346 163 F C 0.496 176.313 175.800 0.028 0.000 1.120 163 F CA -0.162 57.850 58.000 0.020 0.000 1.033 163 F CB 1.824 40.801 39.000 -0.038 0.000 1.126 163 F HN 0.661 nan 8.300 nan 0.000 0.462 164 A N 3.990 126.924 122.820 0.190 0.000 2.609 164 A HA 0.921 5.268 4.320 0.046 0.000 0.291 164 A C -1.177 176.541 177.584 0.224 0.000 1.096 164 A CA -1.114 51.004 52.037 0.135 0.000 0.684 164 A CB 1.922 20.889 19.000 -0.056 0.000 1.282 164 A HN 0.814 nan 8.150 nan 0.000 0.412 165 R N 0.314 120.962 120.500 0.246 0.000 2.854 165 R HA 0.826 5.193 4.340 0.046 0.000 0.271 165 R C 0.627 177.140 176.300 0.355 0.000 0.994 165 R CA -0.198 56.081 56.100 0.298 0.000 0.945 165 R CB 0.985 31.401 30.300 0.193 0.000 1.194 165 R HN 2.426 nan 8.270 nan 0.000 0.476 166 G N 0.918 109.945 108.800 0.379 0.000 2.582 166 G HA2 -0.250 3.737 3.960 0.046 0.000 0.288 166 G HA3 -0.250 3.737 3.960 0.046 0.000 0.288 166 G C -0.100 175.004 174.900 0.339 0.000 1.247 166 G CA 0.036 45.318 45.100 0.303 0.000 0.972 166 G HN 1.075 nan 8.290 nan 0.000 0.557 167 A N 1.152 124.087 122.820 0.191 0.000 2.450 167 A HA 0.574 4.922 4.320 0.046 0.000 0.255 167 A C 0.772 178.448 177.584 0.152 0.000 1.096 167 A CA 1.053 53.145 52.037 0.090 0.000 0.778 167 A CB -0.154 18.864 19.000 0.030 0.000 1.031 167 A HN 1.954 nan 8.150 nan 0.000 0.494 168 H N 1.619 120.712 119.070 0.038 0.000 3.038 168 H HA 0.375 4.952 4.556 0.036 0.000 0.238 168 H C 0.605 175.959 175.328 0.044 0.000 1.246 168 H CA 0.205 56.280 56.048 0.046 0.000 0.966 168 H CB -0.425 29.371 29.762 0.056 0.000 2.394 168 H HN 1.602 nan 8.280 nan 0.000 0.633 169 G N 1.546 110.277 108.800 -0.114 0.000 2.141 169 G HA2 -0.257 3.730 3.960 0.046 0.000 0.231 169 G HA3 -0.257 3.730 3.960 0.046 0.000 0.231 169 G C -0.450 174.420 174.900 -0.049 0.000 0.984 169 G CA 0.331 45.403 45.100 -0.047 0.000 0.660 169 G HN 0.816 nan 8.290 nan 0.000 0.525 170 D N -1.580 118.733 120.400 -0.144 0.000 2.732 170 D HA 0.543 5.210 4.640 0.046 0.000 0.292 170 D C -0.062 176.189 176.300 -0.080 0.000 1.135 170 D CA -0.612 53.391 54.000 0.004 0.000 1.071 170 D CB -0.005 40.981 40.800 0.309 0.000 1.457 170 D HN -0.187 nan 8.370 nan 0.000 0.547 171 D N -1.774 118.616 120.400 -0.016 0.000 2.319 171 D HA 0.077 4.745 4.640 0.046 0.000 0.230 171 D C -0.319 175.661 176.300 -0.532 0.000 1.094 171 D CA 0.314 54.168 54.000 -0.244 0.000 0.856 171 D CB -0.053 40.594 40.800 -0.256 0.000 0.915 171 D HN 0.310 nan 8.370 nan 0.000 0.517 172 H N -0.184 118.684 119.070 -0.336 0.000 2.500 172 H HA 0.453 4.985 4.556 -0.040 0.000 0.243 172 H C 0.087 175.115 175.328 -0.500 0.000 1.318 172 H CA -0.621 55.111 56.048 -0.526 0.000 1.077 172 H CB 0.165 29.252 29.762 -1.124 0.000 1.748 172 H HN -0.011 nan 8.280 nan 0.000 0.556 173 A N 1.209 123.876 122.820 -0.254 0.000 2.561 173 A HA 0.126 4.474 4.320 0.046 0.000 0.234 173 A C 0.065 177.650 177.584 0.001 0.000 1.055 173 A CA 0.302 52.260 52.037 -0.133 0.000 0.756 173 A CB -0.146 18.821 19.000 -0.055 0.000 0.986 173 A HN 0.414 nan 8.150 nan 0.000 0.505 174 F N 0.254 120.360 119.950 0.260 0.000 2.368 174 F HA 0.337 4.881 4.527 0.029 0.000 0.308 174 F C 1.093 176.963 175.800 0.118 0.000 1.198 174 F CA 0.005 58.117 58.000 0.187 0.000 1.130 174 F CB 1.103 40.219 39.000 0.195 0.000 1.300 174 F HN 0.704 nan 8.300 nan 0.000 0.537 175 D N -0.642 119.953 120.400 0.325 0.000 2.636 175 D HA 0.345 5.013 4.640 0.046 0.000 0.270 175 D C 0.338 176.706 176.300 0.113 0.000 1.430 175 D CA 0.138 54.242 54.000 0.173 0.000 0.796 175 D CB 0.138 41.021 40.800 0.139 0.000 1.117 175 D HN 0.797 nan 8.370 nan 0.000 0.480 176 G N 1.107 109.976 108.800 0.113 0.000 2.741 176 G HA2 -0.261 3.726 3.960 0.046 0.000 0.222 176 G HA3 -0.261 3.726 3.960 0.046 0.000 0.222 176 G C -0.445 174.463 174.900 0.014 0.000 1.364 176 G CA -0.462 44.674 45.100 0.059 0.000 0.866 176 G HN 0.513 nan 8.290 nan 0.000 0.555 177 K N 0.794 121.189 120.400 -0.009 0.000 2.448 177 K HA 0.485 4.832 4.320 0.046 0.000 0.278 177 K C 1.194 177.767 176.600 -0.045 0.000 1.009 177 K CA 1.238 57.496 56.287 -0.049 0.000 0.995 177 K CB -0.119 32.353 32.500 -0.048 0.000 0.917 177 K HN 2.573 nan 8.250 nan 0.000 0.481 178 G N 2.430 111.183 108.800 -0.078 0.000 2.681 178 G HA2 0.018 4.005 3.960 0.046 0.000 0.220 178 G HA3 0.018 4.005 3.960 0.046 0.000 0.220 178 G C 0.524 175.408 174.900 -0.027 0.000 1.353 178 G CA -0.378 44.688 45.100 -0.057 0.000 0.872 178 G HN 1.419 nan 8.290 nan 0.000 0.557 179 G N -0.663 108.134 108.800 -0.006 0.000 2.622 179 G HA2 -0.080 3.907 3.960 0.046 0.000 0.307 179 G HA3 -0.080 3.907 3.960 0.046 0.000 0.307 179 G C 0.571 175.488 174.900 0.028 0.000 1.226 179 G CA 0.760 45.872 45.100 0.020 0.000 0.997 179 G HN 1.827 nan 8.290 nan 0.000 0.551 180 I N 2.491 123.106 120.570 0.076 0.000 2.587 180 I HA 0.153 4.350 4.170 0.046 0.000 0.284 180 I C 1.792 177.948 176.117 0.066 0.000 1.134 180 I CA 0.398 61.774 61.300 0.127 0.000 1.410 180 I CB 0.505 38.662 38.000 0.262 0.000 1.392 180 I HN 0.454 nan 8.210 nan 0.000 0.545 181 L N 5.377 126.622 121.223 0.037 0.000 2.298 181 L HA 0.328 4.695 4.340 0.046 0.000 0.209 181 L C 0.822 177.723 176.870 0.052 0.000 1.084 181 L CA 0.359 55.195 54.840 -0.006 0.000 0.816 181 L CB -0.077 41.980 42.059 -0.003 0.000 0.967 181 L HN 0.780 nan 8.230 nan 0.000 0.460 182 A N -0.974 121.910 122.820 0.105 0.000 2.567 182 A HA 0.601 4.949 4.320 0.046 0.000 0.291 182 A C -1.568 176.133 177.584 0.196 0.000 1.048 182 A CA -0.593 51.465 52.037 0.036 0.000 0.661 182 A CB 1.032 19.829 19.000 -0.338 0.000 1.288 182 A HN 0.264 nan 8.150 nan 0.000 0.424 183 H N -0.495 118.541 119.070 -0.056 0.000 3.017 183 H HA 0.880 5.465 4.556 0.048 0.000 0.346 183 H C -1.110 173.936 175.328 -0.470 0.000 1.286 183 H CA -0.391 55.515 56.048 -0.237 0.000 1.120 183 H CB 1.396 30.978 29.762 -0.300 0.000 1.860 183 H HN 1.895 nan 8.280 nan 0.000 0.542 184 A N 1.689 124.107 122.820 -0.670 0.000 2.572 184 A HA 0.590 4.937 4.320 0.046 0.000 0.295 184 A C -1.877 175.297 177.584 -0.684 0.000 1.072 184 A CA -0.744 50.883 52.037 -0.683 0.000 0.691 184 A CB 1.420 20.234 19.000 -0.309 0.000 1.291 184 A HN 0.374 nan 8.150 nan 0.000 0.404 185 F N 1.104 120.878 119.950 -0.293 0.000 2.385 185 F HA 0.552 5.134 4.527 0.092 0.000 0.336 185 F C 1.398 177.114 175.800 -0.141 0.000 1.100 185 F CA 0.319 58.196 58.000 -0.206 0.000 1.116 185 F CB 1.465 40.363 39.000 -0.170 0.000 1.166 185 F HN 0.758 nan 8.300 nan 0.000 0.511 186 G N 1.778 110.591 108.800 0.022 0.000 2.667 186 G HA2 0.350 4.338 3.960 0.046 0.000 0.250 186 G HA3 0.350 4.338 3.960 0.046 0.000 0.250 186 G C -2.750 172.057 174.900 -0.155 0.000 1.212 186 G CA -1.325 43.735 45.100 -0.067 0.000 0.874 186 G HN 0.333 nan 8.290 nan 0.000 0.561 187 P HA 0.348 nan 4.420 nan 0.000 0.264 187 P C 0.492 177.385 177.300 -0.678 0.000 1.183 187 P CA 0.963 63.484 63.100 -0.966 0.000 0.763 187 P CB 0.985 31.917 31.700 -1.279 0.000 0.807 188 G N 0.831 109.207 108.800 -0.707 0.000 2.321 188 G HA2 0.360 4.348 3.960 0.046 0.000 0.298 188 G HA3 0.360 4.348 3.960 0.046 0.000 0.298 188 G C -0.764 174.084 174.900 -0.087 0.000 1.385 188 G CA -0.380 44.537 45.100 -0.305 0.000 0.856 188 G HN 0.537 nan 8.290 nan 0.000 0.584 189 S N -0.476 115.209 115.700 -0.024 0.000 2.608 189 S HA 0.701 5.198 4.470 0.046 0.000 0.261 189 S C 1.578 176.186 174.600 0.013 0.000 1.314 189 S CA 1.015 59.240 58.200 0.042 0.000 0.992 189 S CB 0.998 64.211 63.200 0.021 0.000 0.935 189 S HN 2.837 nan 8.310 nan 0.000 0.564 190 G N 1.655 110.473 108.800 0.031 0.000 2.596 190 G HA2 -0.367 3.621 3.960 0.046 0.000 0.304 190 G HA3 -0.367 3.621 3.960 0.046 0.000 0.304 190 G C 0.680 175.567 174.900 -0.022 0.000 1.189 190 G CA 0.889 45.986 45.100 -0.005 0.000 0.986 190 G HN 1.768 nan 8.290 nan 0.000 0.548 191 I N 1.375 121.864 120.570 -0.134 0.000 2.756 191 I HA 0.389 4.587 4.170 0.046 0.000 0.262 191 I C 1.788 177.770 176.117 -0.225 0.000 1.225 191 I CA 0.992 62.137 61.300 -0.259 0.000 1.472 191 I CB -1.133 36.501 38.000 -0.609 0.000 1.094 191 I HN 0.980 nan 8.210 nan 0.000 0.454 192 G N 0.766 109.491 108.800 -0.125 0.000 2.287 192 G HA2 0.311 4.298 3.960 0.046 0.000 0.235 192 G HA3 0.311 4.298 3.960 0.046 0.000 0.235 192 G C 1.122 176.134 174.900 0.186 0.000 1.258 192 G CA 0.189 45.285 45.100 -0.007 0.000 0.884 192 G HN 1.063 nan 8.290 nan 0.000 0.518 193 G N 2.098 111.045 108.800 0.243 0.000 2.267 193 G HA2 -0.280 3.707 3.960 0.046 0.000 0.257 193 G HA3 -0.280 3.707 3.960 0.046 0.000 0.257 193 G C 0.321 175.386 174.900 0.276 0.000 0.998 193 G CA 0.539 45.891 45.100 0.421 0.000 0.620 193 G HN 0.834 nan 8.290 nan 0.000 0.529 194 D N 1.156 121.695 120.400 0.231 0.000 2.372 194 D HA 0.597 5.264 4.640 0.046 0.000 0.243 194 D C 0.492 176.766 176.300 -0.044 0.000 1.121 194 D CA 1.079 55.173 54.000 0.156 0.000 0.898 194 D CB 1.329 42.244 40.800 0.191 0.000 1.202 194 D HN 0.908 nan 8.370 nan 0.000 0.428 195 A N 2.265 125.051 122.820 -0.057 0.000 2.335 195 A HA 0.479 4.826 4.320 0.046 0.000 0.304 195 A C -1.034 176.446 177.584 -0.172 0.000 1.118 195 A CA -0.637 51.239 52.037 -0.268 0.000 0.757 195 A CB 0.635 19.542 19.000 -0.156 0.000 1.188 195 A HN 0.671 nan 8.150 nan 0.000 0.460 196 H N 0.978 119.701 119.070 -0.579 0.000 2.489 196 H HA 0.552 5.138 4.556 0.049 0.000 0.343 196 H C -1.552 173.488 175.328 -0.481 0.000 1.086 196 H CA -0.469 55.367 56.048 -0.353 0.000 1.198 196 H CB 1.833 31.472 29.762 -0.204 0.000 1.490 196 H HN 0.592 nan 8.280 nan 0.000 0.504 197 F N 1.129 120.969 119.950 -0.184 0.000 2.482 197 F HA 0.091 4.660 4.527 0.070 0.000 0.331 197 F C 0.319 175.983 175.800 -0.228 0.000 1.115 197 F CA -0.974 56.818 58.000 -0.347 0.000 0.955 197 F CB 1.388 39.759 39.000 -1.049 0.000 1.136 197 F HN 0.511 nan 8.300 nan 0.000 0.452 198 D N 2.609 122.809 120.400 -0.333 0.000 2.346 198 D HA -0.015 4.652 4.640 0.046 0.000 0.260 198 D C 1.019 177.436 176.300 0.195 0.000 1.252 198 D CA 0.327 53.934 54.000 -0.654 0.000 0.895 198 D CB 1.023 41.236 40.800 -0.979 0.000 1.097 198 D HN 0.576 nan 8.370 nan 0.000 0.489 199 E N 2.480 122.823 120.200 0.237 0.000 2.338 199 E HA -0.130 4.248 4.350 0.046 0.000 0.197 199 E C 0.663 177.372 176.600 0.182 0.000 1.007 199 E CA 0.838 57.445 56.400 0.345 0.000 0.849 199 E CB 0.150 30.009 29.700 0.264 0.000 0.774 199 E HN 0.424 nan 8.360 nan 0.000 0.506 200 D N 0.604 121.050 120.400 0.076 0.000 2.371 200 D HA -0.061 4.606 4.640 0.046 0.000 0.221 200 D C 0.028 176.286 176.300 -0.071 0.000 0.986 200 D CA 0.465 54.476 54.000 0.019 0.000 0.899 200 D CB 0.066 40.880 40.800 0.022 0.000 0.902 200 D HN 0.232 nan 8.370 nan 0.000 0.530 201 E N -0.030 120.056 120.200 -0.190 0.000 2.345 201 E HA 0.138 4.515 4.350 0.046 0.000 0.259 201 E C -0.351 175.974 176.600 -0.458 0.000 1.117 201 E CA -0.558 55.553 56.400 -0.481 0.000 0.913 201 E CB 0.715 29.803 29.700 -1.021 0.000 1.057 201 E HN -0.047 nan 8.360 nan 0.000 0.432 202 F N 1.561 121.154 119.950 -0.595 0.000 2.308 202 F HA 0.278 4.831 4.527 0.045 0.000 0.370 202 F C -1.001 174.526 175.800 -0.454 0.000 1.100 202 F CA -1.171 56.593 58.000 -0.392 0.000 1.108 202 F CB 0.310 39.184 39.000 -0.211 0.000 1.293 202 F HN 0.309 nan 8.300 nan 0.000 0.478 203 W N 4.949 125.917 121.300 -0.553 0.000 2.272 203 W HA 0.484 5.163 4.660 0.032 0.000 0.318 203 W C 0.361 176.502 176.519 -0.629 0.000 1.255 203 W CA -0.178 56.905 57.345 -0.436 0.000 1.200 203 W CB 1.316 30.615 29.460 -0.267 0.000 1.170 203 W HN 0.601 nan 8.180 nan 0.000 0.549 204 T N -2.276 112.167 114.554 -0.186 0.000 2.812 204 T HA 0.341 4.719 4.350 0.046 0.000 0.294 204 T C 0.653 175.281 174.700 -0.119 0.000 1.159 204 T CA -0.305 61.615 62.100 -0.300 0.000 1.008 204 T CB 1.374 69.842 68.868 -0.666 0.000 1.289 204 T HN 0.422 nan 8.240 nan 0.000 0.514 205 T N -1.546 112.957 114.554 -0.085 0.000 3.129 205 T HA 0.195 4.573 4.350 0.046 0.000 0.251 205 T C 0.886 175.681 174.700 0.157 0.000 1.117 205 T CA 0.586 62.740 62.100 0.090 0.000 1.034 205 T CB -0.762 68.205 68.868 0.166 0.000 0.968 205 T HN 0.933 nan 8.240 nan 0.000 0.526 206 H N -0.173 118.972 119.070 0.125 0.000 3.747 206 H HA 0.527 5.111 4.556 0.048 0.000 0.343 206 H C 1.036 176.346 175.328 -0.029 0.000 1.692 206 H CA -0.029 56.066 56.048 0.080 0.000 1.262 206 H CB 0.605 30.379 29.762 0.019 0.000 1.557 206 H HN 0.126 nan 8.280 nan 0.000 0.722 207 S N -0.532 115.067 115.700 -0.167 0.000 2.528 207 S HA 0.181 4.678 4.470 0.046 0.000 0.219 207 S C 1.158 175.682 174.600 -0.127 0.000 0.985 207 S CA 0.042 57.874 58.200 -0.612 0.000 0.914 207 S CB -0.573 62.042 63.200 -0.974 0.000 0.776 207 S HN 0.804 nan 8.310 nan 0.000 0.526 208 G N 0.402 109.258 108.800 0.094 0.000 2.539 208 G HA2 0.494 4.481 3.960 0.046 0.000 0.258 208 G HA3 0.494 4.481 3.960 0.046 0.000 0.258 208 G C 0.837 175.737 174.900 -0.000 0.000 1.202 208 G CA -0.111 45.055 45.100 0.111 0.000 0.851 208 G HN 1.012 nan 8.290 nan 0.000 0.556 209 G N -0.005 108.841 108.800 0.077 0.000 2.596 209 G HA2 -0.155 3.832 3.960 0.046 0.000 0.295 209 G HA3 -0.155 3.832 3.960 0.046 0.000 0.295 209 G C 0.226 175.063 174.900 -0.106 0.000 1.240 209 G CA 0.665 45.789 45.100 0.040 0.000 0.985 209 G HN 1.398 nan 8.290 nan 0.000 0.555 210 T N 1.741 116.122 114.554 -0.289 0.000 2.786 210 T HA 0.466 4.844 4.350 0.046 0.000 0.283 210 T C 0.212 174.845 174.700 -0.112 0.000 0.992 210 T CA -0.423 61.408 62.100 -0.447 0.000 0.954 210 T CB 1.322 69.667 68.868 -0.872 0.000 0.934 210 T HN 0.712 nan 8.240 nan 0.000 0.440 211 N N 3.239 122.027 118.700 0.147 0.000 2.452 211 N HA 0.005 4.772 4.740 0.046 0.000 0.266 211 N C 0.943 176.666 175.510 0.354 0.000 1.209 211 N CA -0.297 52.941 53.050 0.313 0.000 0.929 211 N CB 0.794 39.595 38.487 0.523 0.000 1.063 211 N HN 0.452 nan 8.380 nan 0.000 0.472 212 L N 6.780 128.190 121.223 0.313 0.000 2.017 212 L HA -0.068 4.299 4.340 0.046 0.000 0.208 212 L C 1.945 178.850 176.870 0.057 0.000 1.073 212 L CA 1.656 56.593 54.840 0.163 0.000 0.745 212 L CB -1.015 41.032 42.059 -0.020 0.000 0.894 212 L HN 0.688 nan 8.230 nan 0.000 0.432 213 F N -0.298 119.631 119.950 -0.035 0.000 2.065 213 F HA -0.278 4.281 4.527 0.053 0.000 0.298 213 F C 2.037 177.753 175.800 -0.140 0.000 1.112 213 F CA 2.078 60.002 58.000 -0.126 0.000 1.212 213 F CB -0.309 38.611 39.000 -0.134 0.000 0.975 213 F HN 0.070 nan 8.300 nan 0.000 0.476 214 L N -0.228 120.840 121.223 -0.259 0.000 2.046 214 L HA -0.212 4.156 4.340 0.046 0.000 0.208 214 L C 2.388 179.175 176.870 -0.138 0.000 1.077 214 L CA 1.787 56.390 54.840 -0.395 0.000 0.747 214 L CB -1.128 40.919 42.059 -0.021 0.000 0.896 214 L HN 0.207 nan 8.230 nan 0.000 0.432 215 T N -0.176 114.446 114.554 0.112 0.000 2.777 215 T HA -0.126 4.251 4.350 0.046 0.000 0.266 215 T C 2.013 176.813 174.700 0.167 0.000 1.040 215 T CA 1.219 63.451 62.100 0.219 0.000 1.141 215 T CB -0.207 68.908 68.868 0.411 0.000 0.868 215 T HN 0.431 nan 8.240 nan 0.000 0.444 216 A N 1.039 123.892 122.820 0.054 0.000 1.933 216 A HA -0.024 4.323 4.320 0.046 0.000 0.218 216 A C 2.566 180.048 177.584 -0.170 0.000 1.175 216 A CA 1.122 53.152 52.037 -0.011 0.000 0.628 216 A CB -0.987 17.878 19.000 -0.225 0.000 0.814 216 A HN 0.349 nan 8.150 nan 0.000 0.444 217 V N -0.470 119.247 119.914 -0.329 0.000 2.287 217 V HA -0.326 3.822 4.120 0.046 0.000 0.248 217 V C 2.450 178.627 176.094 0.137 0.000 1.053 217 V CA 2.583 64.744 62.300 -0.232 0.000 1.027 217 V CB -1.004 30.426 31.823 -0.655 0.000 0.646 217 V HN 0.873 nan 8.190 nan 0.000 0.447 218 H N 0.112 119.169 119.070 -0.023 0.000 2.321 218 H HA -0.144 4.424 4.556 0.021 0.000 0.300 218 H C 2.359 177.616 175.328 -0.118 0.000 1.087 218 H CA 1.956 58.003 56.048 -0.001 0.000 1.319 218 H CB 0.142 29.921 29.762 0.029 0.000 1.379 218 H HN 0.328 nan 8.280 nan 0.000 0.501 219 E N 0.488 120.732 120.200 0.073 0.000 2.077 219 E HA -0.132 4.245 4.350 0.046 0.000 0.193 219 E C 2.532 179.039 176.600 -0.155 0.000 0.989 219 E CA 1.095 57.475 56.400 -0.033 0.000 0.800 219 E CB -0.231 29.362 29.700 -0.179 0.000 0.746 219 E HN 0.621 nan 8.360 nan 0.000 0.452 220 I N 0.941 121.387 120.570 -0.206 0.000 2.286 220 I HA -0.189 4.008 4.170 0.046 0.000 0.248 220 I C 2.448 178.281 176.117 -0.474 0.000 1.115 220 I CA 1.169 62.267 61.300 -0.336 0.000 1.392 220 I CB -0.573 37.103 38.000 -0.541 0.000 1.065 220 I HN 0.111 nan 8.210 nan 0.000 0.418 221 G N 0.365 108.834 108.800 -0.552 0.000 2.476 221 G HA2 -0.282 3.705 3.960 0.046 0.000 0.218 221 G HA3 -0.282 3.705 3.960 0.046 0.000 0.218 221 G C 1.515 176.105 174.900 -0.518 0.000 1.164 221 G CA 0.905 45.490 45.100 -0.858 0.000 0.768 221 G HN 0.358 nan 8.290 nan 0.000 0.560 222 H N 0.788 119.652 119.070 -0.343 0.000 2.353 222 H HA -0.013 4.600 4.556 0.095 0.000 0.300 222 H C 3.042 178.263 175.328 -0.178 0.000 1.090 222 H CA 1.410 57.298 56.048 -0.267 0.000 1.327 222 H CB -0.564 29.041 29.762 -0.262 0.000 1.383 222 H HN 0.292 nan 8.280 nan 0.000 0.508 223 S N 0.498 116.192 115.700 -0.009 0.000 2.419 223 S HA -0.068 4.429 4.470 0.046 0.000 0.235 223 S C 2.189 176.938 174.600 0.248 0.000 1.019 223 S CA 0.667 58.934 58.200 0.111 0.000 0.982 223 S CB -0.127 63.151 63.200 0.130 0.000 0.789 223 S HN 0.295 nan 8.310 nan 0.000 0.490 224 L N -0.052 121.232 121.223 0.101 0.000 2.567 224 L HA 0.270 4.637 4.340 0.046 0.000 0.225 224 L C 1.656 178.624 176.870 0.163 0.000 1.119 224 L CA 0.453 55.434 54.840 0.236 0.000 0.871 224 L CB -0.103 41.961 42.059 0.010 0.000 1.036 224 L HN 0.496 nan 8.230 nan 0.000 0.459 225 G N 0.030 108.828 108.800 -0.004 0.000 2.175 225 G HA2 -0.186 3.801 3.960 0.046 0.000 0.182 225 G HA3 -0.186 3.801 3.960 0.046 0.000 0.182 225 G C 0.094 174.952 174.900 -0.069 0.000 1.003 225 G CA -0.600 44.467 45.100 -0.055 0.000 0.666 225 G HN 0.110 nan 8.290 nan 0.000 0.506 226 L N 1.002 122.162 121.223 -0.104 0.000 2.417 226 L HA 0.605 4.972 4.340 0.046 0.000 0.268 226 L C 1.457 178.300 176.870 -0.044 0.000 1.158 226 L CA 0.124 54.897 54.840 -0.113 0.000 0.819 226 L CB 0.925 42.852 42.059 -0.221 0.000 1.112 226 L HN 0.225 nan 8.230 nan 0.000 0.458 227 G N 0.007 108.784 108.800 -0.039 0.000 2.671 227 G HA2 0.349 4.337 3.960 0.046 0.000 0.275 227 G HA3 0.349 4.337 3.960 0.046 0.000 0.275 227 G C -0.747 174.152 174.900 -0.001 0.000 1.368 227 G CA -0.560 44.519 45.100 -0.037 0.000 1.044 227 G HN 0.633 nan 8.290 nan 0.000 0.543 228 H N -1.197 117.937 119.070 0.106 0.000 2.547 228 H HA 0.439 4.984 4.556 -0.018 0.000 0.362 228 H C 0.191 175.570 175.328 0.085 0.000 1.181 228 H CA 0.046 56.153 56.048 0.097 0.000 1.376 228 H CB 1.410 31.234 29.762 0.103 0.000 1.488 228 H HN 0.401 nan 8.280 nan 0.000 0.583 229 S N 0.175 116.041 115.700 0.278 0.000 2.549 229 S HA 0.106 4.603 4.470 0.046 0.000 0.297 229 S C 0.983 175.751 174.600 0.280 0.000 1.115 229 S CA -0.467 57.871 58.200 0.231 0.000 1.059 229 S CB 0.940 64.274 63.200 0.223 0.000 1.046 229 S HN 0.738 nan 8.310 nan 0.000 0.506 230 S N 1.985 117.825 115.700 0.234 0.000 2.562 230 S HA 0.073 4.570 4.470 0.046 0.000 0.221 230 S C 0.250 175.037 174.600 0.311 0.000 0.975 230 S CA -0.087 58.277 58.200 0.273 0.000 0.918 230 S CB -0.251 63.047 63.200 0.162 0.000 0.772 230 S HN 0.730 nan 8.310 nan 0.000 0.531 231 D N 3.366 123.900 120.400 0.223 0.000 2.336 231 D HA 0.242 4.910 4.640 0.046 0.000 0.249 231 D C -1.426 174.774 176.300 -0.167 0.000 1.213 231 D CA -2.342 51.684 54.000 0.043 0.000 0.870 231 D CB 1.627 42.448 40.800 0.035 0.000 1.076 231 D HN 0.046 nan 8.370 nan 0.000 0.483 232 P HA -0.152 nan 4.420 nan 0.000 0.221 232 P C 0.617 177.573 177.300 -0.574 0.000 1.145 232 P CA 1.038 63.388 63.100 -1.251 0.000 0.795 232 P CB 0.354 31.546 31.700 -0.848 0.000 0.775 233 K N -0.643 119.589 120.400 -0.280 0.000 2.418 233 K HA 0.201 4.548 4.320 0.046 0.000 0.195 233 K C 1.140 177.699 176.600 -0.068 0.000 1.035 233 K CA -0.044 56.152 56.287 -0.152 0.000 1.003 233 K CB 0.046 32.475 32.500 -0.118 0.000 0.793 233 K HN 0.076 nan 8.250 nan 0.000 0.494 234 A N 1.113 123.928 122.820 -0.008 0.000 2.388 234 A HA 0.090 4.437 4.320 0.046 0.000 0.257 234 A C 1.231 178.921 177.584 0.176 0.000 1.095 234 A CA -0.314 51.776 52.037 0.090 0.000 0.791 234 A CB 0.970 20.055 19.000 0.142 0.000 1.029 234 A HN 0.025 nan 8.150 nan 0.000 0.489 235 V N 2.707 122.741 119.914 0.199 0.000 2.626 235 V HA -0.141 4.006 4.120 0.046 0.000 0.252 235 V C 1.600 177.924 176.094 0.384 0.000 1.067 235 V CA 1.838 64.307 62.300 0.281 0.000 1.081 235 V CB -0.441 31.566 31.823 0.307 0.000 0.686 235 V HN 0.789 nan 8.190 nan 0.000 0.468 236 M N -0.728 119.053 119.600 0.303 0.000 2.618 236 M HA 0.157 4.664 4.480 0.046 0.000 0.240 236 M C 0.554 177.088 176.300 0.390 0.000 1.123 236 M CA -0.377 55.068 55.300 0.241 0.000 1.060 236 M CB -1.295 31.360 32.600 0.093 0.000 1.535 236 M HN 0.342 nan 8.290 nan 0.000 0.507 237 F N 4.140 124.203 119.950 0.188 0.000 2.572 237 F HA 0.135 4.706 4.527 0.074 0.000 0.370 237 F C -1.483 174.322 175.800 0.009 0.000 1.103 237 F CA -1.729 56.320 58.000 0.081 0.000 1.286 237 F CB 0.651 39.677 39.000 0.044 0.000 1.105 237 F HN 0.004 nan 8.300 nan 0.000 0.583 238 P HA 0.113 nan 4.420 nan 0.000 0.244 238 P C -0.925 176.095 177.300 -0.466 0.000 1.632 238 P CA 0.220 62.898 63.100 -0.703 0.000 0.944 238 P CB 0.053 31.180 31.700 -0.955 0.000 1.569 239 T N 0.110 114.503 114.554 -0.269 0.000 2.879 239 T HA 0.211 4.589 4.350 0.046 0.000 0.290 239 T C -1.180 173.600 174.700 0.134 0.000 0.993 239 T CA -0.448 61.647 62.100 -0.009 0.000 0.975 239 T CB 0.901 69.818 68.868 0.081 0.000 0.981 239 T HN -0.062 nan 8.240 nan 0.000 0.439 240 Y N 3.686 123.984 120.300 -0.003 0.000 2.620 240 Y HA 0.391 4.965 4.550 0.040 0.000 0.330 240 Y C 0.262 176.209 175.900 0.079 0.000 1.186 240 Y CA 0.369 58.486 58.100 0.028 0.000 1.467 240 Y CB 0.391 38.858 38.460 0.012 0.000 1.262 240 Y HN 0.485 nan 8.280 nan 0.000 0.550 241 K N 6.203 126.230 120.400 -0.622 0.000 2.501 241 K HA 0.193 4.540 4.320 0.046 0.000 0.252 241 K C -1.956 174.240 176.600 -0.673 0.000 0.934 241 K CA -0.914 55.060 56.287 -0.522 0.000 0.797 241 K CB 1.076 33.475 32.500 -0.167 0.000 1.270 241 K HN 0.698 nan 8.250 nan 0.000 0.431 242 Y N 4.075 124.055 120.300 -0.533 0.000 2.526 242 Y HA 0.285 4.862 4.550 0.044 0.000 0.330 242 Y C -0.518 175.331 175.900 -0.085 0.000 1.156 242 Y CA 0.303 58.262 58.100 -0.235 0.000 1.419 242 Y CB 0.680 39.132 38.460 -0.015 0.000 1.250 242 Y HN 0.274 nan 8.280 nan 0.000 0.540 243 V N 3.308 122.715 119.914 -0.846 0.000 2.962 243 V HA 0.347 4.494 4.120 0.046 0.000 0.313 243 V C -0.504 175.074 176.094 -0.860 0.000 1.099 243 V CA -1.324 60.653 62.300 -0.540 0.000 0.971 243 V CB 1.841 33.561 31.823 -0.171 0.000 1.028 243 V HN 0.772 nan 8.190 nan 0.000 0.430 244 D N 2.393 122.624 120.400 -0.282 0.000 2.502 244 D HA 0.010 4.678 4.640 0.046 0.000 0.249 244 D C 1.378 177.675 176.300 -0.005 0.000 1.188 244 D CA 0.750 54.737 54.000 -0.021 0.000 0.890 244 D CB 0.943 41.804 40.800 0.103 0.000 1.140 244 D HN 0.777 nan 8.370 nan 0.000 0.505 245 I N 1.592 122.190 120.570 0.048 0.000 2.676 245 I HA -0.127 4.071 4.170 0.046 0.000 0.259 245 I C 1.307 177.439 176.117 0.024 0.000 1.194 245 I CA 0.374 61.721 61.300 0.077 0.000 1.473 245 I CB -0.132 37.910 38.000 0.070 0.000 1.096 245 I HN 0.135 nan 8.210 nan 0.000 0.443 246 N N 1.413 120.145 118.700 0.054 0.000 2.409 246 N HA -0.066 4.701 4.740 0.046 0.000 0.179 246 N C 1.426 176.963 175.510 0.046 0.000 1.032 246 N CA 1.783 54.851 53.050 0.031 0.000 0.898 246 N CB -0.012 38.505 38.487 0.050 0.000 0.971 246 N HN 0.628 nan 8.380 nan 0.000 0.441 247 T N -2.658 111.938 114.554 0.070 0.000 3.182 247 T HA 0.184 4.562 4.350 0.046 0.000 0.277 247 T C 0.171 174.906 174.700 0.059 0.000 1.013 247 T CA -0.673 61.455 62.100 0.048 0.000 0.900 247 T CB -0.791 68.091 68.868 0.024 0.000 1.098 247 T HN -0.019 nan 8.240 nan 0.000 0.543 248 F N 3.268 123.209 119.950 -0.014 0.000 2.607 248 F HA 0.411 4.964 4.527 0.044 0.000 0.374 248 F C 0.473 176.265 175.800 -0.015 0.000 1.104 248 F CA -0.210 57.794 58.000 0.006 0.000 1.296 248 F CB 0.399 39.480 39.000 0.137 0.000 1.085 248 F HN 0.047 nan 8.300 nan 0.000 0.584 249 R N 6.600 126.535 120.500 -0.940 0.000 2.621 249 R HA 0.386 4.753 4.340 0.046 0.000 0.284 249 R C -1.123 174.554 176.300 -1.038 0.000 0.998 249 R CA -1.178 54.483 56.100 -0.732 0.000 0.895 249 R CB 1.878 31.966 30.300 -0.354 0.000 1.195 249 R HN 0.670 nan 8.270 nan 0.000 0.450 250 L N 2.103 122.924 121.223 -0.670 0.000 2.506 250 L HA 0.012 4.380 4.340 0.046 0.000 0.281 250 L C 1.115 177.813 176.870 -0.287 0.000 1.228 250 L CA 0.361 54.943 54.840 -0.430 0.000 0.850 250 L CB 0.497 42.395 42.059 -0.268 0.000 1.110 250 L HN 0.740 nan 8.230 nan 0.000 0.496 251 S N 1.909 117.499 115.700 -0.182 0.000 2.600 251 S HA 0.266 4.763 4.470 0.046 0.000 0.265 251 S C 1.089 175.657 174.600 -0.053 0.000 1.325 251 S CA -0.222 57.913 58.200 -0.108 0.000 1.002 251 S CB 1.513 64.677 63.200 -0.059 0.000 0.921 251 S HN 0.696 nan 8.310 nan 0.000 0.554 252 A N 0.902 123.698 122.820 -0.039 0.000 1.940 252 A HA -0.116 4.231 4.320 0.046 0.000 0.219 252 A C 1.792 179.388 177.584 0.020 0.000 1.176 252 A CA 2.077 54.108 52.037 -0.011 0.000 0.631 252 A CB -1.446 17.546 19.000 -0.013 0.000 0.814 252 A HN 1.022 nan 8.150 nan 0.000 0.446 253 D N -0.292 120.123 120.400 0.025 0.000 2.117 253 D HA -0.154 4.514 4.640 0.046 0.000 0.197 253 D C 1.353 177.706 176.300 0.090 0.000 0.987 253 D CA 1.539 55.571 54.000 0.053 0.000 0.829 253 D CB -0.085 40.748 40.800 0.056 0.000 0.961 253 D HN 0.415 nan 8.370 nan 0.000 0.460 254 D N -0.156 120.306 120.400 0.104 0.000 2.117 254 D HA -0.112 4.555 4.640 0.046 0.000 0.198 254 D C 2.295 178.729 176.300 0.223 0.000 0.982 254 D CA 0.662 54.777 54.000 0.192 0.000 0.828 254 D CB -0.133 40.777 40.800 0.184 0.000 0.967 254 D HN 0.391 nan 8.370 nan 0.000 0.464 255 I N 1.371 122.021 120.570 0.133 0.000 2.226 255 I HA -0.265 3.933 4.170 0.046 0.000 0.245 255 I C 2.697 178.892 176.117 0.130 0.000 1.100 255 I CA 1.031 62.412 61.300 0.134 0.000 1.374 255 I CB -0.189 37.848 38.000 0.063 0.000 1.057 255 I HN -0.009 nan 8.210 nan 0.000 0.413 256 R N 1.370 121.926 120.500 0.094 0.000 2.081 256 R HA -0.090 4.278 4.340 0.046 0.000 0.235 256 R C 2.259 178.612 176.300 0.089 0.000 1.131 256 R CA 1.673 57.820 56.100 0.078 0.000 0.960 256 R CB -1.334 28.999 30.300 0.055 0.000 0.856 256 R HN 0.284 nan 8.270 nan 0.000 0.436 257 G N 1.406 110.270 108.800 0.106 0.000 2.459 257 G HA2 -0.276 3.711 3.960 0.046 0.000 0.217 257 G HA3 -0.276 3.711 3.960 0.046 0.000 0.217 257 G C 1.367 176.330 174.900 0.105 0.000 1.183 257 G CA 0.921 46.076 45.100 0.093 0.000 0.776 257 G HN 0.318 nan 8.290 nan 0.000 0.552 258 I N 0.507 121.186 120.570 0.182 0.000 2.439 258 I HA -0.032 4.166 4.170 0.046 0.000 0.251 258 I C 2.685 178.942 176.117 0.234 0.000 1.139 258 I CA 1.053 62.490 61.300 0.229 0.000 1.438 258 I CB -0.118 38.103 38.000 0.368 0.000 1.085 258 I HN 0.227 nan 8.210 nan 0.000 0.427 259 Q N -0.593 119.316 119.800 0.182 0.000 2.435 259 Q HA -0.078 4.289 4.340 0.046 0.000 0.207 259 Q C 2.154 178.204 176.000 0.083 0.000 0.956 259 Q CA 1.132 57.022 55.803 0.145 0.000 0.917 259 Q CB -0.150 28.660 28.738 0.120 0.000 0.997 259 Q HN 0.649 nan 8.270 nan 0.000 0.497 260 S N -0.168 115.565 115.700 0.055 0.000 2.453 260 S HA -0.013 4.484 4.470 0.046 0.000 0.231 260 S C 1.706 176.273 174.600 -0.054 0.000 1.005 260 S CA 0.527 58.731 58.200 0.006 0.000 0.949 260 S CB -0.019 63.183 63.200 0.004 0.000 0.774 260 S HN 0.309 nan 8.310 nan 0.000 0.510 261 L N -1.555 119.615 121.223 -0.090 0.000 2.425 261 L HA 0.421 4.788 4.340 0.046 0.000 0.215 261 L C -0.163 176.375 176.870 -0.554 0.000 1.065 261 L CA 0.139 54.767 54.840 -0.353 0.000 0.842 261 L CB 0.101 41.888 42.059 -0.454 0.000 1.033 261 L HN 0.259 nan 8.230 nan 0.000 0.474 262 Y N -0.521 119.819 120.300 0.066 0.000 2.553 262 Y HA 0.633 5.209 4.550 0.042 0.000 0.347 262 Y C 0.737 176.683 175.900 0.077 0.000 1.019 262 Y CA -0.733 57.419 58.100 0.087 0.000 1.032 262 Y CB 1.387 39.915 38.460 0.114 0.000 1.284 262 Y HN 0.098 nan 8.280 nan 0.000 0.466 263 G N 0.000 108.945 108.800 0.241 0.000 5.446 263 G HA2 0.000 3.987 3.960 0.046 0.000 0.244 263 G HA3 0.000 3.987 3.960 0.046 0.000 0.244 263 G CA 0.000 45.183 45.100 0.138 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925