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 1kx3_1_D DATA FIRST_RESID 29 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSAK 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.689 174.700 -0.018 0.000 1.109 29 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 29 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 30 R N 3.726 124.213 120.500 -0.021 0.000 2.489 30 R HA 0.437 4.777 4.340 -0.000 0.000 0.287 30 R C -0.125 176.157 176.300 -0.031 0.000 1.053 30 R CA -0.463 55.621 56.100 -0.026 0.000 1.036 30 R CB 0.168 30.452 30.300 -0.027 0.000 0.966 30 R HN 0.596 nan 8.270 nan 0.000 0.432 31 K N 2.946 123.326 120.400 -0.033 0.000 2.339 31 K HA 0.250 4.570 4.320 -0.000 0.000 0.264 31 K C -1.017 175.552 176.600 -0.051 0.000 0.986 31 K CA -0.755 55.509 56.287 -0.039 0.000 0.866 31 K CB 1.807 34.290 32.500 -0.028 0.000 1.103 31 K HN 0.612 nan 8.250 nan 0.000 0.441 32 E N 1.514 121.671 120.200 -0.072 0.000 2.374 32 E HA 0.195 4.545 4.350 -0.000 0.000 0.260 32 E C -0.387 176.145 176.600 -0.113 0.000 1.101 32 E CA -0.527 55.812 56.400 -0.101 0.000 0.907 32 E CB 1.297 30.909 29.700 -0.148 0.000 1.014 32 E HN 0.772 nan 8.360 nan 0.000 0.427 33 S N 0.489 116.113 115.700 -0.127 0.000 2.565 33 S HA 0.209 4.679 4.470 -0.000 0.000 0.269 33 S C -0.818 173.740 174.600 -0.070 0.000 1.153 33 S CA -0.755 57.395 58.200 -0.085 0.000 0.835 33 S CB 0.283 63.484 63.200 0.003 0.000 1.122 33 S HN 0.545 nan 8.310 nan 0.000 0.462 34 Y N 1.537 121.910 120.300 0.123 0.000 2.529 34 Y HA 0.304 4.854 4.550 0.000 0.000 0.290 34 Y C 2.476 178.482 175.900 0.177 0.000 1.177 34 Y CA 0.395 58.649 58.100 0.257 0.000 1.305 34 Y CB -0.467 38.111 38.460 0.197 0.000 1.047 34 Y HN 0.881 nan 8.280 nan 0.000 0.522 35 A N 1.489 124.418 122.820 0.181 0.000 1.881 35 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 35 A C 2.195 179.810 177.584 0.053 0.000 1.215 35 A CA 2.539 54.641 52.037 0.108 0.000 0.648 35 A CB -1.213 17.810 19.000 0.038 0.000 0.832 35 A HN 0.677 nan 8.150 nan 0.000 0.455 36 I N -4.021 116.460 120.570 -0.148 0.000 2.454 36 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 36 I C 2.231 178.234 176.117 -0.190 0.000 1.156 36 I CA 1.753 62.916 61.300 -0.229 0.000 1.433 36 I CB -0.580 37.163 38.000 -0.427 0.000 1.082 36 I HN 0.394 nan 8.210 nan 0.000 0.432 37 Y N 0.986 121.379 120.300 0.155 0.000 2.337 37 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 37 Y C 2.687 178.669 175.900 0.137 0.000 1.123 37 Y CA 0.744 58.932 58.100 0.146 0.000 1.201 37 Y CB -0.562 38.004 38.460 0.176 0.000 1.011 37 Y HN -0.067 nan 8.280 nan 0.000 0.545 38 V N -0.718 119.362 119.914 0.278 0.000 2.343 38 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 38 V C 1.963 178.135 176.094 0.129 0.000 1.051 38 V CA 1.833 64.251 62.300 0.196 0.000 1.036 38 V CB -0.736 31.206 31.823 0.199 0.000 0.654 38 V HN 0.396 nan 8.190 nan 0.000 0.451 39 Y N 0.991 121.327 120.300 0.059 0.000 2.181 39 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 39 Y C 2.510 178.434 175.900 0.039 0.000 1.146 39 Y CA 1.765 59.885 58.100 0.034 0.000 1.164 39 Y CB -0.152 38.308 38.460 0.000 0.000 0.982 39 Y HN 0.180 nan 8.280 nan 0.000 0.515 40 K N -0.973 119.483 120.400 0.093 0.000 2.057 40 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 40 K C 1.958 178.559 176.600 0.001 0.000 1.049 40 K CA 1.694 58.016 56.287 0.059 0.000 0.931 40 K CB -0.423 32.148 32.500 0.118 0.000 0.714 40 K HN 0.160 nan 8.250 nan 0.000 0.440 41 V N 1.615 121.543 119.914 0.023 0.000 2.358 41 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 41 V C 2.160 178.219 176.094 -0.059 0.000 1.047 41 V CA 1.211 63.511 62.300 0.000 0.000 1.035 41 V CB -0.402 31.443 31.823 0.037 0.000 0.658 41 V HN 0.261 nan 8.190 nan 0.000 0.452 42 L N 0.473 121.632 121.223 -0.107 0.000 2.013 42 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 42 L C 2.364 179.139 176.870 -0.158 0.000 1.073 42 L CA 2.030 56.781 54.840 -0.149 0.000 0.753 42 L CB -0.832 41.059 42.059 -0.282 0.000 0.890 42 L HN 0.135 nan 8.230 nan 0.000 0.432 43 K N -0.208 120.056 120.400 -0.226 0.000 2.209 43 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 43 K C 2.114 178.671 176.600 -0.071 0.000 1.048 43 K CA 1.376 57.575 56.287 -0.147 0.000 0.940 43 K CB -0.380 32.043 32.500 -0.129 0.000 0.729 43 K HN 0.613 nan 8.250 nan 0.000 0.451 44 Q N 0.151 119.911 119.800 -0.066 0.000 2.123 44 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 44 Q C 2.064 178.013 176.000 -0.085 0.000 0.966 44 Q CA 1.477 57.247 55.803 -0.054 0.000 0.845 44 Q CB 0.016 28.730 28.738 -0.041 0.000 0.907 44 Q HN 0.276 nan 8.270 nan 0.000 0.439 45 V N -2.900 116.938 119.914 -0.127 0.000 2.725 45 V HA 0.007 4.127 4.120 -0.000 0.000 0.247 45 V C 0.590 176.468 176.094 -0.361 0.000 1.058 45 V CA 0.933 63.077 62.300 -0.260 0.000 1.080 45 V CB 0.027 31.644 31.823 -0.342 0.000 0.713 45 V HN 0.258 nan 8.190 nan 0.000 0.465 46 H N 0.120 119.156 119.070 -0.056 0.000 2.538 46 H HA 0.383 4.939 4.556 -0.000 0.000 0.239 46 H C -2.315 172.975 175.328 -0.063 0.000 1.401 46 H CA -1.950 54.066 56.048 -0.053 0.000 1.499 46 H CB 1.303 31.033 29.762 -0.054 0.000 1.624 46 H HN 0.245 nan 8.280 nan 0.000 0.524 47 P HA -0.164 nan 4.420 nan 0.000 0.218 47 P C 0.629 177.940 177.300 0.018 0.000 1.152 47 P CA 1.488 64.599 63.100 0.018 0.000 0.857 47 P CB 0.468 32.179 31.700 0.018 0.000 0.787 48 D N -2.242 118.174 120.400 0.026 0.000 2.463 48 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 48 D C -0.036 176.266 176.300 0.003 0.000 1.174 48 D CA 0.400 54.410 54.000 0.017 0.000 0.829 48 D CB 0.053 40.861 40.800 0.013 0.000 0.993 48 D HN 0.118 nan 8.370 nan 0.000 0.497 49 T N 0.201 114.751 114.554 -0.006 0.000 2.797 49 T HA 0.580 4.930 4.350 -0.000 0.000 0.279 49 T C 0.584 175.277 174.700 -0.011 0.000 0.991 49 T CA -0.616 61.464 62.100 -0.033 0.000 0.979 49 T CB 2.282 71.096 68.868 -0.089 0.000 0.943 49 T HN 0.039 nan 8.240 nan 0.000 0.444 50 G N 1.333 110.149 108.800 0.026 0.000 2.642 50 G HA2 0.811 4.771 3.960 -0.000 0.000 0.291 50 G HA3 0.811 4.771 3.960 -0.000 0.000 0.291 50 G C -1.197 173.754 174.900 0.085 0.000 1.345 50 G CA -0.666 44.494 45.100 0.100 0.000 1.043 50 G HN 0.789 nan 8.290 nan 0.000 0.528 51 I N -0.202 120.458 120.570 0.150 0.000 2.692 51 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 51 I C 0.271 176.445 176.117 0.094 0.000 1.200 51 I CA -0.760 60.604 61.300 0.106 0.000 1.036 51 I CB 2.092 40.164 38.000 0.121 0.000 1.258 51 I HN 0.712 nan 8.210 nan 0.000 0.421 52 S N 3.806 119.539 115.700 0.056 0.000 2.600 52 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 52 S C 1.247 175.873 174.600 0.042 0.000 1.325 52 S CA 0.151 58.375 58.200 0.040 0.000 1.002 52 S CB 1.498 64.713 63.200 0.025 0.000 0.921 52 S HN 0.815 nan 8.310 nan 0.000 0.554 53 S N 1.422 117.139 115.700 0.028 0.000 2.383 53 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 53 S C 1.539 176.158 174.600 0.032 0.000 1.026 53 S CA 0.823 59.039 58.200 0.027 0.000 0.981 53 S CB -0.635 62.572 63.200 0.012 0.000 0.818 53 S HN 0.784 nan 8.310 nan 0.000 0.472 54 K N 1.672 122.088 120.400 0.027 0.000 2.097 54 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 54 K C 2.515 179.135 176.600 0.035 0.000 1.050 54 K CA 1.110 57.414 56.287 0.028 0.000 0.938 54 K CB -0.480 32.033 32.500 0.020 0.000 0.718 54 K HN 0.495 nan 8.250 nan 0.000 0.442 55 A N 1.121 123.962 122.820 0.035 0.000 1.930 55 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 55 A C 2.095 179.713 177.584 0.055 0.000 1.175 55 A CA 1.273 53.332 52.037 0.036 0.000 0.627 55 A CB -0.334 18.683 19.000 0.030 0.000 0.815 55 A HN 0.222 nan 8.150 nan 0.000 0.443 56 M N -0.242 119.399 119.600 0.068 0.000 2.229 56 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 56 M C 2.173 178.527 176.300 0.090 0.000 1.063 56 M CA 1.980 57.335 55.300 0.091 0.000 1.114 56 M CB -0.637 32.019 32.600 0.093 0.000 1.387 56 M HN 0.333 nan 8.290 nan 0.000 0.420 57 S N -0.194 115.548 115.700 0.070 0.000 2.383 57 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 57 S C 1.885 176.536 174.600 0.085 0.000 1.026 57 S CA 1.412 59.655 58.200 0.071 0.000 0.981 57 S CB -0.443 62.787 63.200 0.051 0.000 0.818 57 S HN 0.588 nan 8.310 nan 0.000 0.472 58 I N 1.321 121.936 120.570 0.075 0.000 2.226 58 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 58 I C 2.457 178.649 176.117 0.125 0.000 1.100 58 I CA 1.009 62.358 61.300 0.082 0.000 1.374 58 I CB -0.250 37.779 38.000 0.048 0.000 1.057 58 I HN 0.337 nan 8.210 nan 0.000 0.413 59 M N -0.083 119.590 119.600 0.121 0.000 2.159 59 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 59 M C 2.069 178.503 176.300 0.224 0.000 1.063 59 M CA 1.624 57.031 55.300 0.178 0.000 1.110 59 M CB -1.656 31.030 32.600 0.142 0.000 1.374 59 M HN 0.253 nan 8.290 nan 0.000 0.411 60 N N 0.356 119.166 118.700 0.184 0.000 2.188 60 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 60 N C 1.616 177.230 175.510 0.174 0.000 1.018 60 N CA 1.611 54.784 53.050 0.205 0.000 0.858 60 N CB 0.029 38.623 38.487 0.179 0.000 0.989 60 N HN 0.159 nan 8.380 nan 0.000 0.426 61 S N -0.504 115.288 115.700 0.153 0.000 2.368 61 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 61 S C 1.532 176.220 174.600 0.147 0.000 1.030 61 S CA 0.834 59.112 58.200 0.131 0.000 0.999 61 S CB -0.486 62.786 63.200 0.120 0.000 0.844 61 S HN 0.488 nan 8.310 nan 0.000 0.459 62 F N 2.609 122.578 119.950 0.032 0.000 2.075 62 F HA -0.121 4.406 4.527 0.000 0.000 0.297 62 F C 2.127 177.923 175.800 -0.007 0.000 1.113 62 F CA 1.153 59.162 58.000 0.015 0.000 1.218 62 F CB -0.810 38.195 39.000 0.009 0.000 0.984 62 F HN -0.036 nan 8.300 nan 0.000 0.472 63 V N 1.305 121.117 119.914 -0.171 0.000 2.287 63 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 63 V C 2.324 178.249 176.094 -0.282 0.000 1.053 63 V CA 2.242 64.292 62.300 -0.417 0.000 1.027 63 V CB -0.951 30.562 31.823 -0.517 0.000 0.646 63 V HN 0.403 nan 8.190 nan 0.000 0.447 64 N N 0.114 118.770 118.700 -0.073 0.000 2.166 64 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 64 N C 1.695 177.237 175.510 0.054 0.000 1.019 64 N CA 1.792 54.869 53.050 0.045 0.000 0.856 64 N CB -0.448 38.092 38.487 0.087 0.000 0.993 64 N HN 0.582 nan 8.380 nan 0.000 0.426 65 D N 0.713 121.104 120.400 -0.015 0.000 2.084 65 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 65 D C 1.930 178.190 176.300 -0.068 0.000 0.990 65 D CA 0.771 54.762 54.000 -0.016 0.000 0.826 65 D CB -0.084 40.716 40.800 -0.000 0.000 0.971 65 D HN -0.049 nan 8.370 nan 0.000 0.453 66 V N 0.392 120.171 119.914 -0.225 0.000 2.427 66 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 66 V C 2.269 178.285 176.094 -0.129 0.000 1.051 66 V CA 1.608 63.762 62.300 -0.244 0.000 1.048 66 V CB -0.803 30.725 31.823 -0.491 0.000 0.666 66 V HN 0.234 nan 8.190 nan 0.000 0.456 67 F N 1.619 121.437 119.950 -0.219 0.000 2.069 67 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 67 F C 2.422 178.170 175.800 -0.086 0.000 1.113 67 F CA 2.366 60.283 58.000 -0.139 0.000 1.214 67 F CB -0.224 38.718 39.000 -0.095 0.000 0.978 67 F HN 0.204 nan 8.300 nan 0.000 0.474 68 E N 0.016 120.336 120.200 0.200 0.000 2.085 68 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 68 E C 2.308 178.873 176.600 -0.058 0.000 0.994 68 E CA 1.422 57.877 56.400 0.090 0.000 0.801 68 E CB -0.256 29.522 29.700 0.130 0.000 0.743 68 E HN 0.466 nan 8.360 nan 0.000 0.453 69 R N 0.428 120.892 120.500 -0.060 0.000 2.073 69 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 69 R C 2.465 178.695 176.300 -0.117 0.000 1.134 69 R CA 1.219 57.276 56.100 -0.071 0.000 0.952 69 R CB -0.369 29.897 30.300 -0.056 0.000 0.850 69 R HN 0.207 nan 8.270 nan 0.000 0.433 70 I N 0.575 121.045 120.570 -0.167 0.000 2.226 70 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 70 I C 2.628 178.600 176.117 -0.242 0.000 1.100 70 I CA 1.211 62.395 61.300 -0.192 0.000 1.374 70 I CB -0.390 37.480 38.000 -0.217 0.000 1.057 70 I HN 0.193 nan 8.210 nan 0.000 0.413 71 A N 0.855 123.459 122.820 -0.360 0.000 1.902 71 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 71 A C 2.428 179.889 177.584 -0.204 0.000 1.181 71 A CA 1.887 53.705 52.037 -0.365 0.000 0.623 71 A CB -1.386 17.276 19.000 -0.563 0.000 0.818 71 A HN 0.461 nan 8.150 nan 0.000 0.443 72 G N -0.559 108.151 108.800 -0.149 0.000 2.402 72 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 72 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 72 G C 1.400 176.235 174.900 -0.108 0.000 1.162 72 G CA 0.889 45.933 45.100 -0.093 0.000 0.777 72 G HN 0.489 nan 8.290 nan 0.000 0.539 73 E N 0.935 121.068 120.200 -0.111 0.000 2.077 73 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 73 E C 2.933 179.445 176.600 -0.147 0.000 0.989 73 E CA 1.058 57.391 56.400 -0.111 0.000 0.800 73 E CB -0.432 29.217 29.700 -0.085 0.000 0.746 73 E HN 0.375 nan 8.360 nan 0.000 0.452 74 A N 1.058 123.787 122.820 -0.151 0.000 1.902 74 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 74 A C 2.418 179.897 177.584 -0.176 0.000 1.181 74 A CA 1.926 53.869 52.037 -0.157 0.000 0.623 74 A CB -0.653 18.249 19.000 -0.164 0.000 0.818 74 A HN 0.258 nan 8.150 nan 0.000 0.443 75 S N -0.593 115.012 115.700 -0.158 0.000 2.359 75 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 75 S C 2.219 176.735 174.600 -0.141 0.000 1.035 75 S CA 1.710 59.831 58.200 -0.131 0.000 1.018 75 S CB -0.325 62.852 63.200 -0.038 0.000 0.876 75 S HN 0.615 nan 8.310 nan 0.000 0.448 76 R N 0.002 120.364 120.500 -0.231 0.000 2.073 76 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 76 R C 2.374 178.141 176.300 -0.888 0.000 1.134 76 R CA 1.524 57.287 56.100 -0.562 0.000 0.952 76 R CB -0.699 29.230 30.300 -0.618 0.000 0.850 76 R HN 0.383 nan 8.270 nan 0.000 0.433 77 L N 0.863 121.763 121.223 -0.538 0.000 1.990 77 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 77 L C 2.282 179.040 176.870 -0.187 0.000 1.072 77 L CA 2.231 56.889 54.840 -0.303 0.000 0.755 77 L CB -0.704 41.267 42.059 -0.147 0.000 0.889 77 L HN 0.190 nan 8.230 nan 0.000 0.432 78 A N -1.710 120.986 122.820 -0.207 0.000 1.902 78 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 78 A C 2.238 179.718 177.584 -0.173 0.000 1.181 78 A CA 1.785 53.707 52.037 -0.192 0.000 0.623 78 A CB -0.955 17.885 19.000 -0.268 0.000 0.818 78 A HN 0.686 nan 8.150 nan 0.000 0.443 79 H N -1.527 117.473 119.070 -0.117 0.000 2.321 79 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 79 H C 2.007 177.394 175.328 0.098 0.000 1.087 79 H CA 1.788 57.818 56.048 -0.031 0.000 1.319 79 H CB -0.605 29.125 29.762 -0.053 0.000 1.379 79 H HN 0.772 nan 8.280 nan 0.000 0.501 80 Y N 0.809 121.173 120.300 0.107 0.000 2.241 80 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 80 Y C 1.741 177.659 175.900 0.030 0.000 1.166 80 Y CA 0.419 58.551 58.100 0.054 0.000 1.203 80 Y CB 0.038 38.517 38.460 0.031 0.000 0.977 80 Y HN 0.206 nan 8.280 nan 0.000 0.529 81 N N 0.298 119.098 118.700 0.167 0.000 2.276 81 N HA 0.024 4.764 4.740 -0.000 0.000 0.212 81 N C -0.271 175.269 175.510 0.051 0.000 1.127 81 N CA 0.224 53.325 53.050 0.085 0.000 0.834 81 N CB 0.261 38.778 38.487 0.049 0.000 1.014 81 N HN 0.236 nan 8.380 nan 0.000 0.491 82 K N 0.687 121.128 120.400 0.069 0.000 3.077 82 K HA -0.185 4.135 4.320 -0.000 0.000 0.264 82 K C -0.577 176.028 176.600 0.008 0.000 1.008 82 K CA 0.661 56.978 56.287 0.051 0.000 0.740 82 K CB -0.597 31.932 32.500 0.048 0.000 1.273 82 K HN 0.125 nan 8.250 nan 0.000 0.477 83 R N 0.023 120.502 120.500 -0.034 0.000 2.514 83 R HA 0.181 4.521 4.340 -0.000 0.000 0.301 83 R C 1.076 177.308 176.300 -0.113 0.000 0.962 83 R CA -0.171 55.892 56.100 -0.061 0.000 0.882 83 R CB 1.617 31.877 30.300 -0.065 0.000 1.143 83 R HN 0.251 nan 8.270 nan 0.000 0.452 84 S N -0.448 115.203 115.700 -0.082 0.000 2.575 84 S HA 0.066 4.536 4.470 -0.000 0.000 0.215 84 S C 0.347 174.889 174.600 -0.098 0.000 0.966 84 S CA -0.135 58.009 58.200 -0.094 0.000 0.911 84 S CB 0.258 63.433 63.200 -0.042 0.000 0.780 84 S HN 0.450 nan 8.310 nan 0.000 0.514 85 T N 2.461 116.960 114.554 -0.091 0.000 2.807 85 T HA 0.548 4.898 4.350 -0.000 0.000 0.279 85 T C -0.480 174.164 174.700 -0.093 0.000 0.993 85 T CA -0.496 61.557 62.100 -0.078 0.000 0.970 85 T CB 1.451 70.289 68.868 -0.050 0.000 0.950 85 T HN 0.208 nan 8.240 nan 0.000 0.441 86 I N 4.155 124.670 120.570 -0.092 0.000 2.297 86 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 86 I C 1.111 177.182 176.117 -0.076 0.000 1.033 86 I CA -0.367 60.874 61.300 -0.099 0.000 1.253 86 I CB 0.902 38.836 38.000 -0.111 0.000 1.396 86 I HN 0.750 nan 8.210 nan 0.000 0.476 87 T N 0.785 115.298 114.554 -0.068 0.000 2.922 87 T HA 0.210 4.560 4.350 -0.000 0.000 0.281 87 T C 1.264 175.928 174.700 -0.060 0.000 1.005 87 T CA -0.167 61.900 62.100 -0.054 0.000 0.982 87 T CB 1.528 70.373 68.868 -0.039 0.000 1.158 87 T HN 0.537 nan 8.240 nan 0.000 0.566 88 S N -0.306 115.364 115.700 -0.050 0.000 2.442 88 S HA -0.163 4.307 4.470 -0.000 0.000 0.236 88 S C 2.009 176.581 174.600 -0.047 0.000 1.007 88 S CA 0.838 59.007 58.200 -0.053 0.000 0.965 88 S CB -0.699 62.476 63.200 -0.042 0.000 0.773 88 S HN 0.771 nan 8.310 nan 0.000 0.504 89 R N 1.050 121.527 120.500 -0.039 0.000 2.092 89 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 89 R C 1.946 178.219 176.300 -0.045 0.000 1.119 89 R CA 1.493 57.572 56.100 -0.034 0.000 0.970 89 R CB -0.142 30.142 30.300 -0.027 0.000 0.864 89 R HN 0.382 nan 8.270 nan 0.000 0.440 90 E N 0.183 120.348 120.200 -0.059 0.000 2.107 90 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 90 E C 1.729 178.279 176.600 -0.082 0.000 0.982 90 E CA 0.742 57.098 56.400 -0.073 0.000 0.809 90 E CB 0.013 29.656 29.700 -0.094 0.000 0.756 90 E HN 0.257 nan 8.360 nan 0.000 0.459 91 I N 0.872 121.390 120.570 -0.087 0.000 2.286 91 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 91 I C 2.411 178.482 176.117 -0.076 0.000 1.115 91 I CA 1.359 62.600 61.300 -0.098 0.000 1.392 91 I CB -1.060 36.879 38.000 -0.103 0.000 1.065 91 I HN 0.263 nan 8.210 nan 0.000 0.418 92 Q N 0.694 120.460 119.800 -0.057 0.000 2.084 92 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 92 Q C 2.088 178.065 176.000 -0.038 0.000 0.978 92 Q CA 2.399 58.177 55.803 -0.041 0.000 0.844 92 Q CB 0.034 28.754 28.738 -0.030 0.000 0.898 92 Q HN 0.403 nan 8.270 nan 0.000 0.426 93 T N 0.611 115.142 114.554 -0.038 0.000 2.821 93 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 93 T C 1.786 176.465 174.700 -0.036 0.000 1.046 93 T CA 1.091 63.173 62.100 -0.030 0.000 1.139 93 T CB -0.359 68.495 68.868 -0.024 0.000 0.871 93 T HN 0.477 nan 8.240 nan 0.000 0.454 94 A N 1.036 123.823 122.820 -0.055 0.000 1.902 94 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 94 A C 2.568 180.118 177.584 -0.056 0.000 1.181 94 A CA 1.309 53.307 52.037 -0.065 0.000 0.623 94 A CB -1.035 17.906 19.000 -0.098 0.000 0.818 94 A HN 0.354 nan 8.150 nan 0.000 0.443 95 V N -0.231 119.649 119.914 -0.057 0.000 2.343 95 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 95 V C 2.654 178.731 176.094 -0.029 0.000 1.051 95 V CA 2.333 64.605 62.300 -0.046 0.000 1.036 95 V CB -0.771 31.027 31.823 -0.042 0.000 0.654 95 V HN 0.532 nan 8.190 nan 0.000 0.451 96 R N -0.592 119.893 120.500 -0.025 0.000 2.092 96 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 96 R C 2.257 178.550 176.300 -0.013 0.000 1.119 96 R CA 1.235 57.325 56.100 -0.017 0.000 0.970 96 R CB -0.314 29.978 30.300 -0.015 0.000 0.864 96 R HN 0.419 nan 8.270 nan 0.000 0.440 97 L N 0.034 121.249 121.223 -0.013 0.000 2.093 97 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 97 L C 2.229 179.095 176.870 -0.007 0.000 1.085 97 L CA 0.752 55.588 54.840 -0.006 0.000 0.755 97 L CB -0.264 41.793 42.059 -0.003 0.000 0.904 97 L HN 0.198 nan 8.230 nan 0.000 0.435 98 L N -0.741 120.473 121.223 -0.016 0.000 2.162 98 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 98 L C 0.822 177.689 176.870 -0.004 0.000 1.086 98 L CA 1.066 55.898 54.840 -0.014 0.000 0.778 98 L CB 0.150 42.190 42.059 -0.031 0.000 0.928 98 L HN -0.037 nan 8.230 nan 0.000 0.446 99 L N 1.146 122.365 121.223 -0.005 0.000 2.334 99 L HA 0.361 4.700 4.340 -0.000 0.000 0.277 99 L C -1.948 174.924 176.870 0.003 0.000 1.075 99 L CA -2.078 52.766 54.840 0.005 0.000 0.804 99 L CB 0.310 42.373 42.059 0.007 0.000 1.174 99 L HN -0.003 nan 8.230 nan 0.000 0.438 100 P HA 0.058 nan 4.420 nan 0.000 0.270 100 P C 0.837 178.130 177.300 -0.011 0.000 1.223 100 P CA -0.120 62.981 63.100 0.002 0.000 0.785 100 P CB 0.643 32.349 31.700 0.009 0.000 0.923 101 G N 1.528 110.316 108.800 -0.019 0.000 3.026 101 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.247 101 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.247 101 G C 1.423 176.282 174.900 -0.067 0.000 1.106 101 G CA 1.384 46.462 45.100 -0.037 0.000 0.754 101 G HN 0.523 nan 8.290 nan 0.000 0.899 102 E N 0.356 120.506 120.200 -0.084 0.000 2.153 102 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 102 E C 2.757 179.259 176.600 -0.163 0.000 0.988 102 E CA 0.663 56.964 56.400 -0.165 0.000 0.811 102 E CB -0.365 29.255 29.700 -0.132 0.000 0.746 102 E HN 0.543 nan 8.360 nan 0.000 0.466 103 L N -0.685 120.510 121.223 -0.046 0.000 2.093 103 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 103 L C 2.358 179.234 176.870 0.009 0.000 1.085 103 L CA 1.010 55.861 54.840 0.017 0.000 0.755 103 L CB -0.482 41.603 42.059 0.044 0.000 0.904 103 L HN 0.145 nan 8.230 nan 0.000 0.435 104 A N 0.225 123.035 122.820 -0.017 0.000 1.902 104 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 104 A C 2.381 179.954 177.584 -0.019 0.000 1.181 104 A CA 2.012 54.041 52.037 -0.014 0.000 0.623 104 A CB -0.460 18.528 19.000 -0.020 0.000 0.818 104 A HN 0.338 nan 8.150 nan 0.000 0.443 105 K N -0.917 119.443 120.400 -0.066 0.000 2.009 105 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 105 K C 1.881 178.481 176.600 -0.000 0.000 1.049 105 K CA 2.018 58.258 56.287 -0.079 0.000 0.929 105 K CB -0.381 32.007 32.500 -0.186 0.000 0.714 105 K HN 0.759 nan 8.250 nan 0.000 0.440 106 H N -0.921 118.149 119.070 0.000 0.000 2.395 106 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 106 H C 2.051 177.378 175.328 -0.002 0.000 1.070 106 H CA 0.628 56.676 56.048 -0.000 0.000 1.356 106 H CB 0.113 29.877 29.762 0.002 0.000 1.401 106 H HN 0.399 nan 8.280 nan 0.000 0.524 107 A N 0.620 123.512 122.820 0.120 0.000 1.877 107 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 107 A C 2.573 180.178 177.584 0.035 0.000 1.186 107 A CA 1.461 53.533 52.037 0.058 0.000 0.620 107 A CB -0.872 18.146 19.000 0.031 0.000 0.822 107 A HN 0.206 nan 8.150 nan 0.000 0.443 108 V N 0.172 120.103 119.914 0.029 0.000 2.282 108 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 108 V C 2.846 178.954 176.094 0.024 0.000 1.057 108 V CA 2.496 64.805 62.300 0.015 0.000 1.032 108 V CB -0.873 30.954 31.823 0.007 0.000 0.645 108 V HN 0.592 nan 8.190 nan 0.000 0.447 109 S N -0.749 114.978 115.700 0.045 0.000 2.356 109 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 109 S C 1.929 176.546 174.600 0.029 0.000 1.032 109 S CA 1.421 59.647 58.200 0.044 0.000 1.005 109 S CB -0.323 62.920 63.200 0.072 0.000 0.867 109 S HN 0.638 nan 8.310 nan 0.000 0.449 110 E N 0.765 120.983 120.200 0.029 0.000 2.077 110 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 110 E C 2.369 178.973 176.600 0.007 0.000 0.989 110 E CA 1.175 57.583 56.400 0.013 0.000 0.800 110 E CB -0.527 29.179 29.700 0.010 0.000 0.746 110 E HN 0.573 nan 8.360 nan 0.000 0.452 111 G N 0.800 109.602 108.800 0.003 0.000 2.402 111 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 111 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 111 G C 1.681 176.580 174.900 -0.003 0.000 1.162 111 G CA 1.270 46.364 45.100 -0.009 0.000 0.777 111 G HN 0.191 nan 8.290 nan 0.000 0.539 112 T N 0.552 115.108 114.554 0.004 0.000 2.684 112 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 112 T C 2.226 176.937 174.700 0.017 0.000 1.036 112 T CA 1.647 63.752 62.100 0.009 0.000 1.148 112 T CB -0.173 68.701 68.868 0.011 0.000 0.863 112 T HN 0.417 nan 8.240 nan 0.000 0.436 113 K N 1.125 121.535 120.400 0.018 0.000 2.063 113 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 113 K C 2.470 179.089 176.600 0.031 0.000 1.048 113 K CA 1.285 57.585 56.287 0.022 0.000 0.928 113 K CB -0.350 32.160 32.500 0.017 0.000 0.713 113 K HN 0.280 nan 8.250 nan 0.000 0.442 114 A N 0.470 123.305 122.820 0.026 0.000 1.933 114 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 114 A C 2.197 179.822 177.584 0.067 0.000 1.175 114 A CA 1.599 53.658 52.037 0.036 0.000 0.628 114 A CB -0.473 18.532 19.000 0.007 0.000 0.814 114 A HN 0.185 nan 8.150 nan 0.000 0.444 115 V N -0.547 119.396 119.914 0.048 0.000 2.323 115 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 115 V C 2.711 178.875 176.094 0.117 0.000 1.041 115 V CA 2.334 64.682 62.300 0.080 0.000 1.025 115 V CB -1.270 30.573 31.823 0.033 0.000 0.656 115 V HN 0.576 nan 8.190 nan 0.000 0.451 116 T N -0.080 114.515 114.554 0.069 0.000 2.720 116 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 116 T C 1.930 176.666 174.700 0.060 0.000 1.037 116 T CA 2.082 64.215 62.100 0.055 0.000 1.144 116 T CB -0.219 68.669 68.868 0.034 0.000 0.864 116 T HN 0.480 nan 8.240 nan 0.000 0.444 117 K N -0.180 120.262 120.400 0.069 0.000 2.025 117 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 117 K C 2.218 178.864 176.600 0.077 0.000 1.049 117 K CA 1.118 57.441 56.287 0.061 0.000 0.933 117 K CB -0.356 32.180 32.500 0.061 0.000 0.714 117 K HN 0.362 nan 8.250 nan 0.000 0.438 118 Y N 1.743 122.042 120.300 -0.001 0.000 2.165 118 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 118 Y C 1.975 177.874 175.900 -0.001 0.000 1.155 118 Y CA 2.306 60.406 58.100 -0.001 0.000 1.164 118 Y CB -0.490 37.969 38.460 -0.002 0.000 0.978 118 Y HN 0.064 nan 8.280 nan 0.000 0.513 119 T N -0.771 113.800 114.554 0.028 0.000 3.035 119 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 119 T C 1.937 176.587 174.700 -0.083 0.000 1.109 119 T CA 1.161 63.232 62.100 -0.048 0.000 1.119 119 T CB -0.391 68.512 68.868 0.057 0.000 0.900 119 T HN 0.550 nan 8.240 nan 0.000 0.503 120 S N 0.914 116.577 115.700 -0.062 0.000 2.501 120 S HA 0.333 4.803 4.470 -0.000 0.000 0.220 120 S C 1.489 176.041 174.600 -0.080 0.000 0.997 120 S CA 0.064 58.233 58.200 -0.051 0.000 0.919 120 S CB -0.013 63.174 63.200 -0.022 0.000 0.778 120 S HN 0.353 nan 8.310 nan 0.000 0.523 121 A N 1.049 123.790 122.820 -0.132 0.000 3.258 121 A HA 0.693 5.013 4.320 -0.000 0.000 0.275 121 A C 0.146 177.627 177.584 -0.172 0.000 1.452 121 A CA -0.530 51.425 52.037 -0.137 0.000 1.120 121 A CB -0.550 18.374 19.000 -0.126 0.000 1.107 121 A HN 0.527 nan 8.150 nan 0.000 0.651 122 K N 0.000 120.317 120.400 -0.139 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.214 56.287 -0.121 0.000 0.838 122 K CB 0.000 32.395 32.500 -0.175 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543