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 3gjs_1_C DATA FIRST_RESID 35 DATA SEQUENCE NSYKMDYPEM GLCIIINNKN FHKSTGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDHSKRSSF VCVLLSHGEE GIIFGTNGPV DATA SEQUENCE DLKKITNFFR GDRCRSLTGK PKLFIIQACR GTELDCGIET 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.456 175.510 -0.090 0.000 1.280 35 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 35 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 36 S N 0.942 116.596 115.700 -0.077 0.000 2.595 36 S HA 0.571 5.048 4.470 0.012 0.000 0.281 36 S C -1.022 173.550 174.600 -0.046 0.000 1.117 36 S CA -0.726 57.427 58.200 -0.078 0.000 0.873 36 S CB 0.804 64.011 63.200 0.013 0.000 1.108 36 S HN 0.390 nan 8.310 nan 0.000 0.477 37 Y N 1.704 122.041 120.300 0.061 0.000 2.597 37 Y HA 0.177 4.735 4.550 0.012 0.000 0.336 37 Y C 1.175 177.134 175.900 0.098 0.000 1.216 37 Y CA 0.226 58.376 58.100 0.083 0.000 1.463 37 Y CB 0.542 39.054 38.460 0.088 0.000 1.303 37 Y HN 0.680 nan 8.280 nan 0.000 0.576 38 K N 3.975 124.563 120.400 0.314 0.000 2.336 38 K HA 0.082 4.409 4.320 0.012 0.000 0.290 38 K C -0.190 176.595 176.600 0.309 0.000 1.067 38 K CA -0.113 56.314 56.287 0.233 0.000 0.962 38 K CB 0.114 32.732 32.500 0.197 0.000 1.008 38 K HN 0.658 nan 8.250 nan 0.000 0.467 39 M N 3.677 123.403 119.600 0.209 0.000 2.576 39 M HA 0.027 4.514 4.480 0.012 0.000 0.322 39 M C -0.202 176.186 176.300 0.148 0.000 1.184 39 M CA 0.040 55.458 55.300 0.197 0.000 0.967 39 M CB 0.176 32.859 32.600 0.139 0.000 1.372 39 M HN 0.544 nan 8.290 nan 0.000 0.509 40 D N -0.689 119.774 120.400 0.105 0.000 2.738 40 D HA 0.065 4.712 4.640 0.012 0.000 0.246 40 D C -0.119 176.178 176.300 -0.006 0.000 1.270 40 D CA -0.300 53.716 54.000 0.028 0.000 0.833 40 D CB -0.376 40.410 40.800 -0.023 0.000 1.040 40 D HN 0.078 nan 8.370 nan 0.000 0.487 41 Y N 0.597 120.900 120.300 0.004 0.000 2.260 41 Y HA 0.242 4.799 4.550 0.012 0.000 0.339 41 Y C -0.817 175.077 175.900 -0.010 0.000 1.317 41 Y CA -1.783 56.319 58.100 0.004 0.000 1.514 41 Y CB 0.041 38.506 38.460 0.009 0.000 1.382 41 Y HN -0.140 nan 8.280 nan 0.000 0.581 42 P HA -0.122 nan 4.420 nan 0.000 0.216 42 P C -0.832 176.499 177.300 0.053 0.000 1.150 42 P CA 1.615 64.763 63.100 0.081 0.000 0.837 42 P CB 0.312 32.056 31.700 0.074 0.000 0.786 43 E N -1.910 118.325 120.200 0.059 0.000 2.238 43 E HA 0.250 4.607 4.350 0.012 0.000 0.267 43 E C 0.683 177.244 176.600 -0.065 0.000 0.887 43 E CA -0.699 55.694 56.400 -0.011 0.000 0.769 43 E CB 1.244 30.938 29.700 -0.010 0.000 1.187 43 E HN -0.172 nan 8.360 nan 0.000 0.416 44 M N 0.940 120.422 119.600 -0.197 0.000 2.175 44 M HA 0.074 4.561 4.480 0.012 0.000 0.264 44 M C 0.897 176.954 176.300 -0.404 0.000 1.063 44 M CA 1.368 56.428 55.300 -0.400 0.000 1.119 44 M CB -0.856 31.257 32.600 -0.812 0.000 1.377 44 M HN 0.833 nan 8.290 nan 0.000 0.415 45 G N -0.377 108.258 108.800 -0.275 0.000 2.347 45 G HA2 0.050 4.017 3.960 0.012 0.000 0.341 45 G HA3 0.050 4.017 3.960 0.012 0.000 0.341 45 G C -1.272 173.705 174.900 0.129 0.000 1.287 45 G CA -1.041 44.050 45.100 -0.014 0.000 0.984 45 G HN 0.215 nan 8.290 nan 0.000 0.526 46 L N -0.631 120.746 121.223 0.257 0.000 2.375 46 L HA 0.611 4.958 4.340 0.012 0.000 0.271 46 L C 0.474 177.353 176.870 0.016 0.000 1.107 46 L CA -0.696 54.270 54.840 0.211 0.000 0.806 46 L CB 1.642 43.897 42.059 0.326 0.000 1.146 46 L HN 0.736 nan 8.230 nan 0.000 0.447 47 C N 5.153 124.394 119.300 -0.099 0.000 2.386 47 C HA 0.513 4.980 4.460 0.012 0.000 0.318 47 C C -0.028 174.765 174.990 -0.328 0.000 1.128 47 C CA -0.596 58.158 59.018 -0.438 0.000 1.438 47 C CB -0.881 26.531 27.740 -0.546 0.000 1.987 47 C HN 0.653 nan 8.230 nan 0.000 0.426 48 I N 7.005 127.347 120.570 -0.380 0.000 2.325 48 I HA 0.382 4.559 4.170 0.012 0.000 0.291 48 I C -0.071 175.910 176.117 -0.227 0.000 1.019 48 I CA 0.019 61.202 61.300 -0.196 0.000 1.302 48 I CB 0.816 38.778 38.000 -0.063 0.000 1.401 48 I HN 0.442 nan 8.210 nan 0.000 0.485 49 I N 7.795 128.280 120.570 -0.142 0.000 2.382 49 I HA 0.313 4.490 4.170 0.012 0.000 0.285 49 I C -0.313 175.771 176.117 -0.054 0.000 1.007 49 I CA -0.519 60.712 61.300 -0.116 0.000 1.142 49 I CB 1.463 39.406 38.000 -0.094 0.000 1.289 49 I HN 0.375 nan 8.210 nan 0.000 0.453 50 I N 6.245 126.794 120.570 -0.036 0.000 2.297 50 I HA 0.192 4.369 4.170 0.012 0.000 0.291 50 I C 0.368 176.484 176.117 -0.001 0.000 1.033 50 I CA -0.053 61.243 61.300 -0.007 0.000 1.253 50 I CB 0.491 38.502 38.000 0.018 0.000 1.396 50 I HN 0.418 nan 8.210 nan 0.000 0.476 51 N N 5.536 124.231 118.700 -0.009 0.000 2.626 51 N HA 0.290 5.037 4.740 0.012 0.000 0.242 51 N C -1.150 174.344 175.510 -0.027 0.000 1.005 51 N CA -0.446 52.602 53.050 -0.002 0.000 0.905 51 N CB 0.363 38.849 38.487 -0.003 0.000 1.128 51 N HN 0.298 nan 8.380 nan 0.000 0.512 52 N N 2.396 121.081 118.700 -0.027 0.000 2.439 52 N HA 0.146 4.892 4.740 0.012 0.000 0.249 52 N C 0.499 175.937 175.510 -0.119 0.000 1.003 52 N CA -0.112 52.844 53.050 -0.156 0.000 0.942 52 N CB 1.761 40.119 38.487 -0.214 0.000 1.115 52 N HN 0.627 nan 8.380 nan 0.000 0.505 53 K N 1.768 122.074 120.400 -0.157 0.000 2.306 53 K HA 0.211 4.538 4.320 0.012 0.000 0.200 53 K C -0.419 176.173 176.600 -0.012 0.000 1.083 53 K CA 0.270 56.553 56.287 -0.008 0.000 0.959 53 K CB 0.440 32.944 32.500 0.007 0.000 0.994 53 K HN 0.335 nan 8.250 nan 0.000 0.492 54 N N 1.081 119.674 118.700 -0.178 0.000 2.424 54 N HA 0.206 4.953 4.740 0.012 0.000 0.271 54 N C -1.324 174.031 175.510 -0.257 0.000 0.985 54 N CA -0.163 52.841 53.050 -0.076 0.000 0.921 54 N CB 1.054 39.530 38.487 -0.020 0.000 1.149 54 N HN -0.043 nan 8.380 nan 0.000 0.492 55 F N 0.317 120.282 119.950 0.025 0.000 2.492 55 F HA 0.320 4.849 4.527 0.003 0.000 0.327 55 F C 1.311 177.177 175.800 0.110 0.000 1.079 55 F CA -0.770 57.236 58.000 0.009 0.000 0.967 55 F CB 0.818 39.801 39.000 -0.028 0.000 1.169 55 F HN 0.288 nan 8.300 nan 0.000 0.472 56 H N 1.978 121.157 119.070 0.183 0.000 2.897 56 H HA 0.000 4.564 4.556 0.012 0.000 0.347 56 H C 1.134 176.523 175.328 0.101 0.000 1.068 56 H CA -0.470 55.644 56.048 0.111 0.000 1.426 56 H CB 1.023 30.841 29.762 0.094 0.000 1.410 56 H HN 0.466 nan 8.280 nan 0.000 0.597 57 K N 1.980 122.489 120.400 0.181 0.000 2.074 57 K HA -0.191 4.136 4.320 0.012 0.000 0.209 57 K C 2.146 178.805 176.600 0.099 0.000 1.048 57 K CA 1.839 58.187 56.287 0.102 0.000 0.926 57 K CB -0.435 32.098 32.500 0.056 0.000 0.713 57 K HN 0.751 nan 8.250 nan 0.000 0.444 58 S N 0.030 115.803 115.700 0.121 0.000 2.392 58 S HA -0.214 4.263 4.470 0.012 0.000 0.232 58 S C 2.112 176.778 174.600 0.109 0.000 1.041 58 S CA 2.273 60.538 58.200 0.109 0.000 1.026 58 S CB -1.281 61.997 63.200 0.130 0.000 0.845 58 S HN 0.569 nan 8.310 nan 0.000 0.465 59 T N -1.484 113.154 114.554 0.139 0.000 2.777 59 T HA 0.292 4.649 4.350 0.012 0.000 0.266 59 T C 1.859 176.569 174.700 0.017 0.000 1.040 59 T CA 1.342 63.504 62.100 0.102 0.000 1.141 59 T CB -1.287 67.661 68.868 0.132 0.000 0.868 59 T HN 1.533 nan 8.240 nan 0.000 0.444 60 G N 2.283 111.087 108.800 0.007 0.000 2.132 60 G HA2 -0.176 3.791 3.960 0.012 0.000 0.228 60 G HA3 -0.176 3.791 3.960 0.012 0.000 0.228 60 G C 0.037 174.861 174.900 -0.126 0.000 1.000 60 G CA 0.225 45.301 45.100 -0.041 0.000 0.693 60 G HN 0.980 nan 8.290 nan 0.000 0.515 61 M N 0.472 119.962 119.600 -0.183 0.000 2.436 61 M HA 0.712 5.199 4.480 0.012 0.000 0.331 61 M C 0.574 176.726 176.300 -0.247 0.000 1.135 61 M CA -0.188 54.900 55.300 -0.353 0.000 0.987 61 M CB 1.285 33.463 32.600 -0.703 0.000 1.687 61 M HN 0.546 nan 8.290 nan 0.000 0.445 62 T N 0.187 114.594 114.554 -0.244 0.000 2.802 62 T HA 0.155 4.512 4.350 0.012 0.000 0.305 62 T C 0.377 175.050 174.700 -0.044 0.000 1.053 62 T CA -0.422 61.607 62.100 -0.118 0.000 1.058 62 T CB 0.810 69.609 68.868 -0.115 0.000 0.988 62 T HN 0.769 nan 8.240 nan 0.000 0.539 63 S N 0.380 116.108 115.700 0.047 0.000 2.564 63 S HA 0.199 4.675 4.470 0.012 0.000 0.278 63 S C 0.433 175.088 174.600 0.090 0.000 1.333 63 S CA -0.782 57.494 58.200 0.126 0.000 1.048 63 S CB -0.121 63.131 63.200 0.086 0.000 0.900 63 S HN 0.653 nan 8.310 nan 0.000 0.505 64 R N 3.593 124.186 120.500 0.156 0.000 3.266 64 R HA 0.175 4.522 4.340 0.012 0.000 0.224 64 R C -0.029 176.315 176.300 0.073 0.000 1.525 64 R CA -0.184 55.982 56.100 0.110 0.000 1.364 64 R CB 0.018 30.426 30.300 0.180 0.000 1.276 64 R HN 0.478 nan 8.270 nan 0.000 0.660 65 S N 0.614 116.342 115.700 0.045 0.000 2.546 65 S HA 0.166 4.643 4.470 0.012 0.000 0.290 65 S C 1.481 176.099 174.600 0.030 0.000 1.290 65 S CA 0.835 59.055 58.200 0.033 0.000 1.069 65 S CB 1.094 64.306 63.200 0.020 0.000 0.846 65 S HN 0.906 nan 8.310 nan 0.000 0.495 66 G N 2.341 111.157 108.800 0.027 0.000 2.234 66 G HA2 -0.322 3.645 3.960 0.012 0.000 0.235 66 G HA3 -0.322 3.645 3.960 0.012 0.000 0.235 66 G C 1.036 175.953 174.900 0.028 0.000 0.997 66 G CA 0.583 45.697 45.100 0.024 0.000 0.623 66 G HN 0.720 nan 8.290 nan 0.000 0.514 67 T N 0.451 115.028 114.554 0.038 0.000 2.778 67 T HA -0.100 4.257 4.350 0.012 0.000 0.269 67 T C 1.946 176.663 174.700 0.030 0.000 1.050 67 T CA 2.381 64.506 62.100 0.042 0.000 1.137 67 T CB -0.394 68.510 68.868 0.059 0.000 0.860 67 T HN 0.386 nan 8.240 nan 0.000 0.468 68 D N 0.324 120.739 120.400 0.024 0.000 2.178 68 D HA -0.046 4.601 4.640 0.012 0.000 0.201 68 D C 2.181 178.491 176.300 0.016 0.000 0.980 68 D CA 0.721 54.731 54.000 0.017 0.000 0.842 68 D CB -0.401 40.408 40.800 0.014 0.000 0.948 68 D HN 0.329 nan 8.370 nan 0.000 0.472 69 V N 1.243 121.167 119.914 0.017 0.000 2.343 69 V HA -0.211 3.916 4.120 0.012 0.000 0.247 69 V C 1.878 177.982 176.094 0.016 0.000 1.051 69 V CA 1.630 63.939 62.300 0.015 0.000 1.036 69 V CB -0.371 31.459 31.823 0.013 0.000 0.654 69 V HN 0.076 nan 8.190 nan 0.000 0.451 70 D N 0.550 120.962 120.400 0.020 0.000 2.084 70 D HA -0.108 4.539 4.640 0.012 0.000 0.194 70 D C 2.289 178.604 176.300 0.025 0.000 0.990 70 D CA 1.728 55.742 54.000 0.023 0.000 0.826 70 D CB -0.463 40.354 40.800 0.028 0.000 0.971 70 D HN 0.399 nan 8.370 nan 0.000 0.453 71 A N 1.023 123.855 122.820 0.021 0.000 1.917 71 A HA -0.151 4.176 4.320 0.012 0.000 0.219 71 A C 2.292 179.889 177.584 0.021 0.000 1.182 71 A CA 2.633 54.680 52.037 0.017 0.000 0.633 71 A CB -0.758 18.248 19.000 0.010 0.000 0.819 71 A HN 0.260 nan 8.150 nan 0.000 0.448 72 A N -0.297 122.534 122.820 0.019 0.000 1.897 72 A HA -0.156 4.171 4.320 0.012 0.000 0.215 72 A C 2.039 179.636 177.584 0.023 0.000 1.181 72 A CA 1.786 53.835 52.037 0.019 0.000 0.620 72 A CB -0.602 18.406 19.000 0.014 0.000 0.821 72 A HN 0.545 nan 8.150 nan 0.000 0.443 73 N N 0.341 119.053 118.700 0.020 0.000 2.120 73 N HA -0.101 4.646 4.740 0.012 0.000 0.188 73 N C 1.613 177.140 175.510 0.028 0.000 1.024 73 N CA 1.586 54.645 53.050 0.014 0.000 0.852 73 N CB -0.443 38.049 38.487 0.008 0.000 1.003 73 N HN 0.477 nan 8.380 nan 0.000 0.424 74 L N 0.483 121.741 121.223 0.059 0.000 2.017 74 L HA -0.083 4.264 4.340 0.012 0.000 0.208 74 L C 2.713 179.689 176.870 0.178 0.000 1.073 74 L CA 1.072 55.997 54.840 0.142 0.000 0.745 74 L CB -0.429 41.710 42.059 0.134 0.000 0.894 74 L HN 0.180 nan 8.230 nan 0.000 0.432 75 R N 0.160 120.718 120.500 0.097 0.000 2.096 75 R HA -0.262 4.085 4.340 0.012 0.000 0.240 75 R C 2.265 178.619 176.300 0.090 0.000 1.139 75 R CA 2.095 58.247 56.100 0.086 0.000 0.952 75 R CB -0.091 30.236 30.300 0.045 0.000 0.854 75 R HN 0.242 nan 8.270 nan 0.000 0.436 76 E N -0.438 119.795 120.200 0.054 0.000 2.072 76 E HA -0.098 4.259 4.350 0.012 0.000 0.190 76 E C 1.674 178.281 176.600 0.013 0.000 0.982 76 E CA 2.092 58.511 56.400 0.032 0.000 0.803 76 E CB -0.205 29.503 29.700 0.013 0.000 0.755 76 E HN 0.283 nan 8.360 nan 0.000 0.453 77 T N -0.043 114.497 114.554 -0.023 0.000 2.674 77 T HA -0.131 4.226 4.350 0.012 0.000 0.265 77 T C 1.395 175.977 174.700 -0.197 0.000 1.039 77 T CA 1.536 63.550 62.100 -0.143 0.000 1.150 77 T CB -0.500 68.219 68.868 -0.248 0.000 0.864 77 T HN 0.150 nan 8.240 nan 0.000 0.427 78 F N 1.033 120.959 119.950 -0.040 0.000 2.502 78 F HA 0.156 4.684 4.527 0.001 0.000 0.298 78 F C 2.473 178.325 175.800 0.086 0.000 1.111 78 F CA 0.377 58.360 58.000 -0.029 0.000 1.445 78 F CB -0.253 38.655 39.000 -0.154 0.000 1.081 78 F HN -0.020 nan 8.300 nan 0.000 0.558 79 R N 0.533 121.144 120.500 0.185 0.000 2.073 79 R HA -0.116 4.231 4.340 0.012 0.000 0.229 79 R C 1.880 178.241 176.300 0.101 0.000 1.120 79 R CA 1.384 57.567 56.100 0.139 0.000 0.967 79 R CB -0.197 30.154 30.300 0.085 0.000 0.862 79 R HN 0.171 nan 8.270 nan 0.000 0.436 80 N N 0.740 119.475 118.700 0.057 0.000 2.381 80 N HA -0.125 4.622 4.740 0.012 0.000 0.182 80 N C 1.393 176.930 175.510 0.045 0.000 1.025 80 N CA 0.910 53.976 53.050 0.028 0.000 0.888 80 N CB 0.042 38.523 38.487 -0.011 0.000 0.965 80 N HN 0.324 nan 8.380 nan 0.000 0.438 81 L N 0.639 121.918 121.223 0.094 0.000 2.591 81 L HA 0.134 4.481 4.340 0.012 0.000 0.228 81 L C 0.111 177.091 176.870 0.182 0.000 1.133 81 L CA 0.073 55.008 54.840 0.159 0.000 0.880 81 L CB 0.008 42.207 42.059 0.234 0.000 1.033 81 L HN -0.053 nan 8.230 nan 0.000 0.450 82 K N -1.462 119.022 120.400 0.140 0.000 3.299 82 K HA -0.187 4.139 4.320 0.012 0.000 0.284 82 K C -0.894 175.697 176.600 -0.014 0.000 1.235 82 K CA 0.700 57.014 56.287 0.046 0.000 0.833 82 K CB -2.479 30.007 32.500 -0.022 0.000 1.330 82 K HN 0.196 nan 8.250 nan 0.000 0.510 83 Y N 1.122 121.472 120.300 0.083 0.000 2.352 83 Y HA 0.244 4.805 4.550 0.017 0.000 0.326 83 Y C 1.188 177.113 175.900 0.041 0.000 1.166 83 Y CA -0.656 57.485 58.100 0.068 0.000 1.182 83 Y CB 1.007 39.525 38.460 0.097 0.000 1.216 83 Y HN 0.055 nan 8.280 nan 0.000 0.474 84 E N 2.646 122.934 120.200 0.146 0.000 1.932 84 E HA 0.291 4.648 4.350 0.012 0.000 0.275 84 E C -1.312 175.341 176.600 0.089 0.000 1.159 84 E CA -0.306 56.148 56.400 0.092 0.000 0.905 84 E CB 0.224 29.961 29.700 0.062 0.000 1.059 84 E HN 0.406 nan 8.360 nan 0.000 0.400 85 V N 5.313 125.273 119.914 0.077 0.000 2.583 85 V HA 0.297 4.424 4.120 0.012 0.000 0.287 85 V C 0.354 176.456 176.094 0.013 0.000 1.051 85 V CA -0.132 62.186 62.300 0.030 0.000 1.010 85 V CB 1.100 32.951 31.823 0.047 0.000 0.988 85 V HN 0.634 nan 8.190 nan 0.000 0.478 86 R N 3.351 123.844 120.500 -0.012 0.000 2.483 86 R HA 0.428 4.775 4.340 0.012 0.000 0.303 86 R C -1.182 175.107 176.300 -0.019 0.000 0.987 86 R CA -0.662 55.436 56.100 -0.004 0.000 0.881 86 R CB 1.496 31.803 30.300 0.011 0.000 1.177 86 R HN 0.676 nan 8.270 nan 0.000 0.451 87 N N 1.985 120.679 118.700 -0.011 0.000 2.419 87 N HA 0.249 4.996 4.740 0.012 0.000 0.277 87 N C -1.001 174.504 175.510 -0.010 0.000 1.006 87 N CA -0.459 52.582 53.050 -0.014 0.000 0.923 87 N CB 1.069 39.552 38.487 -0.008 0.000 1.140 87 N HN 0.073 nan 8.380 nan 0.000 0.488 88 K N 1.794 122.186 120.400 -0.012 0.000 2.376 88 K HA 0.417 4.744 4.320 0.012 0.000 0.257 88 K C -1.022 175.568 176.600 -0.017 0.000 0.939 88 K CA -0.625 55.656 56.287 -0.010 0.000 0.809 88 K CB 1.450 33.948 32.500 -0.004 0.000 1.121 88 K HN 0.620 nan 8.250 nan 0.000 0.425 89 N N 1.502 120.189 118.700 -0.021 0.000 2.370 89 N HA 0.215 4.962 4.740 0.012 0.000 0.303 89 N C -1.460 174.018 175.510 -0.052 0.000 1.103 89 N CA -0.719 52.311 53.050 -0.034 0.000 0.848 89 N CB 1.047 39.518 38.487 -0.026 0.000 1.235 89 N HN 0.376 nan 8.380 nan 0.000 0.496 90 D N 1.333 121.678 120.400 -0.093 0.000 3.142 90 D HA -0.180 4.467 4.640 0.012 0.000 0.221 90 D C -0.899 175.338 176.300 -0.105 0.000 1.193 90 D CA 0.970 54.882 54.000 -0.146 0.000 0.900 90 D CB -0.524 40.202 40.800 -0.124 0.000 0.886 90 D HN 0.373 nan 8.370 nan 0.000 0.399 91 L N 0.725 121.888 121.223 -0.099 0.000 2.325 91 L HA 0.418 4.765 4.340 0.012 0.000 0.278 91 L C 1.546 178.375 176.870 -0.069 0.000 1.023 91 L CA -0.868 53.938 54.840 -0.056 0.000 0.811 91 L CB 1.753 43.798 42.059 -0.022 0.000 1.249 91 L HN 0.174 nan 8.230 nan 0.000 0.431 92 T N -1.813 112.717 114.554 -0.041 0.000 2.788 92 T HA 0.184 4.541 4.350 0.012 0.000 0.287 92 T C 1.200 175.899 174.700 -0.000 0.000 1.007 92 T CA -0.612 61.465 62.100 -0.039 0.000 1.005 92 T CB 0.797 69.669 68.868 0.007 0.000 1.012 92 T HN 0.774 nan 8.240 nan 0.000 0.530 93 R N 0.423 120.933 120.500 0.015 0.000 2.152 93 R HA -0.076 4.270 4.340 0.012 0.000 0.232 93 R C 1.576 177.896 176.300 0.033 0.000 1.117 93 R CA 1.317 57.432 56.100 0.026 0.000 0.981 93 R CB -0.518 29.793 30.300 0.018 0.000 0.870 93 R HN 0.627 nan 8.270 nan 0.000 0.451 94 E N 1.605 121.824 120.200 0.031 0.000 2.047 94 E HA -0.125 4.232 4.350 0.012 0.000 0.191 94 E C 1.832 178.448 176.600 0.026 0.000 0.987 94 E CA 1.547 57.967 56.400 0.033 0.000 0.799 94 E CB -0.071 29.649 29.700 0.033 0.000 0.752 94 E HN 0.509 nan 8.360 nan 0.000 0.449 95 E N 0.275 120.487 120.200 0.020 0.000 2.110 95 E HA -0.156 4.200 4.350 0.012 0.000 0.193 95 E C 2.108 178.716 176.600 0.013 0.000 0.988 95 E CA 0.830 57.237 56.400 0.011 0.000 0.804 95 E CB -0.164 29.541 29.700 0.007 0.000 0.745 95 E HN 0.267 nan 8.360 nan 0.000 0.458 96 I N 0.638 121.224 120.570 0.028 0.000 2.142 96 I HA -0.267 3.910 4.170 0.012 0.000 0.240 96 I C 2.399 178.550 176.117 0.058 0.000 1.078 96 I CA 0.889 62.218 61.300 0.049 0.000 1.343 96 I CB -0.287 37.751 38.000 0.062 0.000 1.046 96 I HN -0.007 nan 8.210 nan 0.000 0.405 97 V N 0.585 120.542 119.914 0.070 0.000 2.332 97 V HA -0.256 3.871 4.120 0.012 0.000 0.248 97 V C 2.493 178.557 176.094 -0.050 0.000 1.055 97 V CA 1.766 64.129 62.300 0.105 0.000 1.038 97 V CB -0.610 31.303 31.823 0.150 0.000 0.651 97 V HN 0.401 nan 8.190 nan 0.000 0.450 98 E N -0.351 119.821 120.200 -0.047 0.000 2.152 98 E HA -0.147 4.210 4.350 0.012 0.000 0.192 98 E C 2.033 178.547 176.600 -0.142 0.000 0.983 98 E CA 0.834 57.171 56.400 -0.105 0.000 0.818 98 E CB -0.378 29.294 29.700 -0.047 0.000 0.758 98 E HN 0.495 nan 8.360 nan 0.000 0.467 99 L N 0.514 121.690 121.223 -0.078 0.000 2.017 99 L HA -0.139 4.208 4.340 0.012 0.000 0.208 99 L C 2.087 178.914 176.870 -0.073 0.000 1.073 99 L CA 1.617 56.430 54.840 -0.046 0.000 0.745 99 L CB -0.466 41.601 42.059 0.013 0.000 0.894 99 L HN 0.023 nan 8.230 nan 0.000 0.432 100 M N -0.474 119.070 119.600 -0.093 0.000 2.117 100 M HA -0.190 4.297 4.480 0.012 0.000 0.262 100 M C 2.477 178.406 176.300 -0.618 0.000 1.065 100 M CA 1.919 57.165 55.300 -0.090 0.000 1.114 100 M CB -1.294 31.373 32.600 0.112 0.000 1.361 100 M HN 0.393 nan 8.290 nan 0.000 0.408 101 R N 0.726 120.579 120.500 -1.078 0.000 2.081 101 R HA -0.174 4.172 4.340 0.012 0.000 0.235 101 R C 1.494 177.493 176.300 -0.502 0.000 1.131 101 R CA 2.231 57.625 56.100 -1.176 0.000 0.960 101 R CB -0.209 29.566 30.300 -0.876 0.000 0.856 101 R HN 0.215 nan 8.270 nan 0.000 0.436 102 D N -0.150 120.061 120.400 -0.314 0.000 2.117 102 D HA -0.125 4.521 4.640 0.012 0.000 0.197 102 D C 1.919 178.140 176.300 -0.132 0.000 0.987 102 D CA 1.516 55.412 54.000 -0.172 0.000 0.829 102 D CB -0.045 40.690 40.800 -0.109 0.000 0.961 102 D HN 0.084 nan 8.370 nan 0.000 0.460 103 V N 0.901 120.758 119.914 -0.096 0.000 2.343 103 V HA -0.220 3.907 4.120 0.012 0.000 0.247 103 V C 2.392 178.488 176.094 0.005 0.000 1.051 103 V CA 1.930 64.242 62.300 0.020 0.000 1.036 103 V CB -0.788 31.149 31.823 0.190 0.000 0.654 103 V HN 0.308 nan 8.190 nan 0.000 0.451 104 S N -0.360 115.176 115.700 -0.273 0.000 2.507 104 S HA -0.115 4.362 4.470 0.012 0.000 0.235 104 S C 1.607 176.104 174.600 -0.171 0.000 0.988 104 S CA 0.937 58.869 58.200 -0.446 0.000 0.944 104 S CB -0.369 62.232 63.200 -0.997 0.000 0.762 104 S HN 0.661 nan 8.310 nan 0.000 0.526 105 K N 0.707 121.025 120.400 -0.137 0.000 2.374 105 K HA 0.253 4.580 4.320 0.012 0.000 0.196 105 K C 0.317 176.868 176.600 -0.082 0.000 1.023 105 K CA -0.028 56.203 56.287 -0.092 0.000 1.103 105 K CB 0.325 32.766 32.500 -0.099 0.000 0.848 105 K HN 0.557 nan 8.250 nan 0.000 0.528 106 E N 1.396 121.527 120.200 -0.115 0.000 2.391 106 E HA -0.027 4.330 4.350 0.012 0.000 0.255 106 E C -0.612 175.831 176.600 -0.262 0.000 1.187 106 E CA -0.153 56.110 56.400 -0.229 0.000 0.941 106 E CB 0.563 30.037 29.700 -0.377 0.000 1.010 106 E HN -0.033 nan 8.360 nan 0.000 0.458 107 D N 0.270 120.519 120.400 -0.251 0.000 2.411 107 D HA 0.032 4.679 4.640 0.012 0.000 0.225 107 D C 0.003 176.171 176.300 -0.221 0.000 1.156 107 D CA -0.029 53.878 54.000 -0.154 0.000 0.874 107 D CB 0.290 41.039 40.800 -0.084 0.000 1.034 107 D HN 0.389 nan 8.370 nan 0.000 0.502 108 H N 2.423 121.472 119.070 -0.036 0.000 2.526 108 H HA 0.076 4.639 4.556 0.011 0.000 0.274 108 H C 1.520 176.807 175.328 -0.068 0.000 0.999 108 H CA -0.013 56.007 56.048 -0.046 0.000 1.157 108 H CB 0.529 30.259 29.762 -0.053 0.000 1.407 108 H HN 0.355 nan 8.280 nan 0.000 0.568 109 S N 1.436 117.162 115.700 0.044 0.000 2.381 109 S HA -0.175 4.302 4.470 0.012 0.000 0.230 109 S C 1.819 176.446 174.600 0.044 0.000 1.052 109 S CA 1.493 59.716 58.200 0.039 0.000 1.068 109 S CB 0.013 63.243 63.200 0.051 0.000 0.918 109 S HN 0.509 nan 8.310 nan 0.000 0.448 110 K N 1.228 121.660 120.400 0.053 0.000 2.469 110 K HA 0.212 4.539 4.320 0.012 0.000 0.201 110 K C 0.013 176.643 176.600 0.050 0.000 1.028 110 K CA 0.096 56.453 56.287 0.118 0.000 1.170 110 K CB 0.036 32.592 32.500 0.093 0.000 0.874 110 K HN 0.306 nan 8.250 nan 0.000 0.507 111 R N 0.302 120.746 120.500 -0.093 0.000 2.514 111 R HA 0.264 4.611 4.340 0.012 0.000 0.301 111 R C 0.537 176.600 176.300 -0.396 0.000 0.962 111 R CA -0.294 55.734 56.100 -0.121 0.000 0.882 111 R CB 1.495 31.811 30.300 0.028 0.000 1.143 111 R HN -0.071 nan 8.270 nan 0.000 0.452 112 S N 0.393 115.930 115.700 -0.272 0.000 2.428 112 S HA -0.065 4.411 4.470 0.012 0.000 0.230 112 S C 0.724 175.218 174.600 -0.176 0.000 1.014 112 S CA 0.993 59.034 58.200 -0.266 0.000 0.957 112 S CB 0.069 63.303 63.200 0.057 0.000 0.784 112 S HN 0.804 nan 8.310 nan 0.000 0.499 113 S N -0.505 115.140 115.700 -0.091 0.000 2.755 113 S HA 0.730 5.207 4.470 0.012 0.000 0.286 113 S C -1.715 172.948 174.600 0.105 0.000 1.207 113 S CA -0.919 57.268 58.200 -0.022 0.000 0.892 113 S CB 1.287 64.499 63.200 0.021 0.000 1.240 113 S HN 0.152 nan 8.310 nan 0.000 0.525 114 F N 0.379 120.257 119.950 -0.120 0.000 2.604 114 F HA 0.741 5.278 4.527 0.017 0.000 0.316 114 F C -1.979 173.614 175.800 -0.346 0.000 1.136 114 F CA -0.570 57.308 58.000 -0.203 0.000 0.989 114 F CB 1.823 40.617 39.000 -0.343 0.000 1.258 114 F HN 0.608 nan 8.300 nan 0.000 0.451 115 V N 5.041 124.169 119.914 -1.309 0.000 2.638 115 V HA 0.515 4.642 4.120 0.012 0.000 0.306 115 V C -1.111 174.058 176.094 -1.541 0.000 1.052 115 V CA -0.868 60.653 62.300 -1.299 0.000 0.885 115 V CB 1.655 32.804 31.823 -1.122 0.000 0.999 115 V HN 1.008 nan 8.190 nan 0.000 0.424 116 C N 5.968 124.471 119.300 -1.328 0.000 2.431 116 C HA 0.833 5.300 4.460 0.012 0.000 0.321 116 C C -0.643 174.038 174.990 -0.514 0.000 1.202 116 C CA -0.191 58.292 59.018 -0.892 0.000 1.398 116 C CB 0.728 27.979 27.740 -0.815 0.000 2.047 116 C HN 0.716 nan 8.230 nan 0.000 0.465 117 V N 7.236 126.939 119.914 -0.351 0.000 2.409 117 V HA 0.514 4.641 4.120 0.012 0.000 0.291 117 V C -0.678 175.370 176.094 -0.076 0.000 1.020 117 V CA -0.510 61.673 62.300 -0.195 0.000 0.848 117 V CB 1.289 32.991 31.823 -0.201 0.000 0.990 117 V HN 0.659 nan 8.190 nan 0.000 0.430 118 L N 6.506 127.725 121.223 -0.007 0.000 2.287 118 L HA 0.585 4.932 4.340 0.012 0.000 0.287 118 L C -0.315 176.584 176.870 0.049 0.000 1.022 118 L CA -0.296 54.568 54.840 0.038 0.000 0.814 118 L CB 1.266 43.370 42.059 0.076 0.000 1.217 118 L HN 0.494 nan 8.230 nan 0.000 0.420 119 L N 3.044 124.302 121.223 0.059 0.000 2.345 119 L HA 0.764 5.111 4.340 0.012 0.000 0.274 119 L C 0.133 177.083 176.870 0.133 0.000 0.999 119 L CA -0.046 54.841 54.840 0.079 0.000 0.849 119 L CB 1.503 43.595 42.059 0.056 0.000 1.220 119 L HN 0.716 nan 8.230 nan 0.000 0.422 120 S N 0.357 116.165 115.700 0.180 0.000 2.671 120 S HA 0.349 4.826 4.470 0.012 0.000 0.270 120 S C -1.470 173.301 174.600 0.286 0.000 1.166 120 S CA -0.628 57.759 58.200 0.312 0.000 0.868 120 S CB 0.941 64.355 63.200 0.356 0.000 1.190 120 S HN 0.714 nan 8.310 nan 0.000 0.494 121 H N -0.183 118.999 119.070 0.186 0.000 2.544 121 H HA 0.758 5.319 4.556 0.008 0.000 0.365 121 H C 0.287 175.763 175.328 0.247 0.000 1.268 121 H CA 1.293 57.343 56.048 0.005 0.000 1.400 121 H CB 0.901 30.414 29.762 -0.414 0.000 1.538 121 H HN 0.987 nan 8.280 nan 0.000 0.597 122 G N 0.947 109.431 108.800 -0.527 0.000 2.495 122 G HA2 0.460 4.427 3.960 0.012 0.000 0.294 122 G HA3 0.460 4.427 3.960 0.012 0.000 0.294 122 G C -1.541 173.211 174.900 -0.246 0.000 1.397 122 G CA -0.806 44.218 45.100 -0.126 0.000 0.790 122 G HN 0.643 nan 8.290 nan 0.000 0.486 123 E N -0.888 119.277 120.200 -0.058 0.000 2.456 123 E HA 0.416 4.773 4.350 0.012 0.000 0.276 123 E C -1.186 175.394 176.600 -0.032 0.000 0.981 123 E CA -1.011 55.372 56.400 -0.027 0.000 0.814 123 E CB 2.251 31.971 29.700 0.034 0.000 1.382 123 E HN 0.433 nan 8.360 nan 0.000 0.459 124 E N 0.167 120.356 120.200 -0.020 0.000 2.585 124 E HA 0.112 4.468 4.350 0.012 0.000 0.252 124 E C 0.679 177.257 176.600 -0.036 0.000 0.981 124 E CA 1.626 58.013 56.400 -0.022 0.000 0.943 124 E CB -0.030 29.662 29.700 -0.014 0.000 0.923 124 E HN 0.707 nan 8.360 nan 0.000 0.486 125 G N 3.937 112.713 108.800 -0.039 0.000 2.175 125 G HA2 -0.276 3.691 3.960 0.012 0.000 0.265 125 G HA3 -0.276 3.691 3.960 0.012 0.000 0.265 125 G C 0.238 175.095 174.900 -0.072 0.000 0.979 125 G CA 0.512 45.581 45.100 -0.052 0.000 0.663 125 G HN 0.500 nan 8.290 nan 0.000 0.533 126 I N 0.391 120.912 120.570 -0.081 0.000 2.647 126 I HA 0.607 4.784 4.170 0.012 0.000 0.295 126 I C -0.338 175.709 176.117 -0.117 0.000 1.078 126 I CA -1.177 60.041 61.300 -0.136 0.000 1.048 126 I CB 2.043 39.915 38.000 -0.213 0.000 1.239 126 I HN 0.036 nan 8.210 nan 0.000 0.421 127 I N 4.612 125.105 120.570 -0.129 0.000 2.740 127 I HA 0.502 4.679 4.170 0.012 0.000 0.303 127 I C -1.599 174.465 176.117 -0.087 0.000 1.044 127 I CA -0.661 60.628 61.300 -0.018 0.000 1.064 127 I CB 2.155 40.177 38.000 0.036 0.000 1.249 127 I HN 0.368 nan 8.210 nan 0.000 0.433 128 F N 3.978 123.979 119.950 0.085 0.000 2.427 128 F HA 0.571 5.104 4.527 0.010 0.000 0.346 128 F C 1.024 176.957 175.800 0.221 0.000 1.120 128 F CA -0.164 57.937 58.000 0.168 0.000 1.033 128 F CB 1.833 40.973 39.000 0.234 0.000 1.126 128 F HN 0.521 nan 8.300 nan 0.000 0.462 129 G N 0.516 109.477 108.800 0.269 0.000 2.588 129 G HA2 0.283 4.250 3.960 0.012 0.000 0.281 129 G HA3 0.283 4.250 3.960 0.012 0.000 0.281 129 G C 0.917 175.910 174.900 0.155 0.000 1.236 129 G CA -0.018 45.167 45.100 0.142 0.000 0.969 129 G HN 0.695 nan 8.290 nan 0.000 0.504 130 T N -1.875 112.604 114.554 -0.125 0.000 2.977 130 T HA -0.144 4.213 4.350 0.012 0.000 0.271 130 T C 1.328 175.844 174.700 -0.307 0.000 1.105 130 T CA 1.504 63.395 62.100 -0.349 0.000 1.116 130 T CB -0.158 68.407 68.868 -0.505 0.000 0.878 130 T HN 0.593 nan 8.240 nan 0.000 0.509 131 N N 0.755 119.356 118.700 -0.165 0.000 2.170 131 N HA 0.381 5.128 4.740 0.012 0.000 0.222 131 N C 0.527 176.126 175.510 0.148 0.000 1.218 131 N CA 0.164 53.180 53.050 -0.057 0.000 0.889 131 N CB 0.906 39.377 38.487 -0.028 0.000 1.083 131 N HN 0.624 nan 8.380 nan 0.000 0.520 132 G N 0.537 109.484 108.800 0.246 0.000 2.321 132 G HA2 0.215 4.182 3.960 0.012 0.000 0.298 132 G HA3 0.215 4.182 3.960 0.012 0.000 0.298 132 G C -3.564 171.358 174.900 0.037 0.000 1.385 132 G CA -0.899 44.353 45.100 0.253 0.000 0.856 132 G HN -0.020 nan 8.290 nan 0.000 0.584 133 P HA 0.492 nan 4.420 nan 0.000 0.274 133 P C -0.557 176.544 177.300 -0.331 0.000 1.231 133 P CA -0.187 62.439 63.100 -0.790 0.000 0.790 133 P CB 1.711 32.892 31.700 -0.864 0.000 0.951 134 V N 2.066 121.804 119.914 -0.293 0.000 2.623 134 V HA 0.189 4.316 4.120 0.012 0.000 0.304 134 V C -0.193 175.824 176.094 -0.128 0.000 1.054 134 V CA -0.789 61.430 62.300 -0.135 0.000 0.882 134 V CB 1.744 33.534 31.823 -0.054 0.000 1.002 134 V HN 0.449 nan 8.190 nan 0.000 0.424 135 D N 3.362 123.704 120.400 -0.098 0.000 2.425 135 D HA 0.179 4.825 4.640 0.012 0.000 0.247 135 D C 1.217 177.477 176.300 -0.067 0.000 1.147 135 D CA 0.132 54.079 54.000 -0.089 0.000 0.879 135 D CB 1.885 42.638 40.800 -0.078 0.000 1.179 135 D HN 0.404 nan 8.370 nan 0.000 0.456 136 L N 2.391 123.571 121.223 -0.072 0.000 2.079 136 L HA -0.240 4.107 4.340 0.012 0.000 0.210 136 L C 2.284 179.097 176.870 -0.096 0.000 1.081 136 L CA 1.177 55.975 54.840 -0.070 0.000 0.752 136 L CB -0.220 41.792 42.059 -0.078 0.000 0.896 136 L HN 0.272 nan 8.230 nan 0.000 0.433 137 K N 0.705 121.046 120.400 -0.099 0.000 2.152 137 K HA -0.235 4.092 4.320 0.012 0.000 0.206 137 K C 2.043 178.574 176.600 -0.117 0.000 1.048 137 K CA 1.497 57.716 56.287 -0.113 0.000 0.933 137 K CB -0.113 32.329 32.500 -0.097 0.000 0.721 137 K HN 0.082 nan 8.250 nan 0.000 0.447 138 K N -0.113 120.230 120.400 -0.094 0.000 2.148 138 K HA -0.030 4.297 4.320 0.012 0.000 0.204 138 K C 1.845 178.417 176.600 -0.046 0.000 1.050 138 K CA 1.212 57.428 56.287 -0.117 0.000 0.942 138 K CB -0.021 32.442 32.500 -0.063 0.000 0.724 138 K HN 0.143 nan 8.250 nan 0.000 0.446 139 I N 0.668 121.285 120.570 0.078 0.000 2.233 139 I HA -0.218 3.959 4.170 0.012 0.000 0.243 139 I C 2.373 178.692 176.117 0.337 0.000 1.093 139 I CA 1.523 62.995 61.300 0.285 0.000 1.380 139 I CB -0.403 37.717 38.000 0.200 0.000 1.067 139 I HN 0.321 nan 8.210 nan 0.000 0.413 140 T N -1.991 112.559 114.554 -0.006 0.000 2.951 140 T HA -0.043 4.313 4.350 0.012 0.000 0.268 140 T C 1.686 176.447 174.700 0.102 0.000 1.073 140 T CA 0.794 62.811 62.100 -0.138 0.000 1.134 140 T CB -0.426 68.091 68.868 -0.584 0.000 0.884 140 T HN 0.148 nan 8.240 nan 0.000 0.479 141 N N 1.093 119.764 118.700 -0.048 0.000 2.272 141 N HA -0.013 4.734 4.740 0.012 0.000 0.185 141 N C 1.162 176.590 175.510 -0.137 0.000 1.014 141 N CA 0.766 53.738 53.050 -0.129 0.000 0.870 141 N CB -0.662 37.667 38.487 -0.263 0.000 0.975 141 N HN 0.427 nan 8.380 nan 0.000 0.433 142 F N -0.451 119.472 119.950 -0.045 0.000 2.333 142 F HA -0.056 4.478 4.527 0.011 0.000 0.300 142 F C 1.168 176.652 175.800 -0.525 0.000 1.083 142 F CA 0.767 58.575 58.000 -0.320 0.000 1.395 142 F CB -0.363 38.331 39.000 -0.510 0.000 1.056 142 F HN -0.008 nan 8.300 nan 0.000 0.529 143 F N -0.850 119.184 119.950 0.140 0.000 2.639 143 F HA 0.240 4.775 4.527 0.014 0.000 0.302 143 F C 1.011 176.829 175.800 0.031 0.000 1.097 143 F CA -0.655 57.380 58.000 0.057 0.000 1.294 143 F CB -0.347 38.721 39.000 0.114 0.000 1.027 143 F HN -0.403 nan 8.300 nan 0.000 0.550 144 R N 0.445 121.018 120.500 0.122 0.000 2.758 144 R HA 0.025 4.372 4.340 0.012 0.000 0.263 144 R C 1.716 178.048 176.300 0.054 0.000 1.010 144 R CA 0.553 56.694 56.100 0.068 0.000 1.114 144 R CB 0.099 30.404 30.300 0.008 0.000 0.985 144 R HN 0.370 nan 8.270 nan 0.000 0.439 145 G N 1.547 110.378 108.800 0.051 0.000 2.499 145 G HA2 -0.297 3.670 3.960 0.012 0.000 0.221 145 G HA3 -0.297 3.670 3.960 0.012 0.000 0.221 145 G C 0.819 175.734 174.900 0.025 0.000 1.109 145 G CA 1.218 46.344 45.100 0.043 0.000 0.749 145 G HN 0.811 nan 8.290 nan 0.000 0.568 146 D N -0.596 119.811 120.400 0.013 0.000 2.389 146 D HA 0.034 4.680 4.640 0.012 0.000 0.206 146 D C 2.123 178.419 176.300 -0.007 0.000 1.055 146 D CA -0.063 53.939 54.000 0.003 0.000 0.856 146 D CB -0.282 40.517 40.800 -0.002 0.000 0.957 146 D HN 0.318 nan 8.370 nan 0.000 0.509 147 R N -0.665 119.826 120.500 -0.014 0.000 2.308 147 R HA 0.234 4.581 4.340 0.012 0.000 0.202 147 R C 0.119 176.397 176.300 -0.036 0.000 0.898 147 R CA 0.082 56.165 56.100 -0.028 0.000 1.046 147 R CB 0.628 30.899 30.300 -0.048 0.000 1.026 147 R HN 0.102 nan 8.270 nan 0.000 0.512 148 C N 1.855 121.139 119.300 -0.028 0.000 3.418 148 C HA 0.353 4.820 4.460 0.012 0.000 0.238 148 C C 1.201 176.190 174.990 -0.001 0.000 1.205 148 C CA -0.829 58.168 59.018 -0.035 0.000 1.376 148 C CB 0.110 27.797 27.740 -0.088 0.000 1.826 148 C HN 0.333 nan 8.230 nan 0.000 0.513 149 R N 1.631 122.136 120.500 0.009 0.000 2.120 149 R HA -0.079 4.268 4.340 0.012 0.000 0.234 149 R C 2.169 178.486 176.300 0.028 0.000 1.123 149 R CA 1.661 57.772 56.100 0.020 0.000 0.975 149 R CB -0.782 29.530 30.300 0.019 0.000 0.866 149 R HN 0.847 nan 8.270 nan 0.000 0.446 150 S N 0.006 115.730 115.700 0.041 0.000 2.595 150 S HA 0.027 4.504 4.470 0.012 0.000 0.235 150 S C 1.685 176.300 174.600 0.025 0.000 0.974 150 S CA 0.575 58.809 58.200 0.057 0.000 0.942 150 S CB -0.126 63.138 63.200 0.106 0.000 0.766 150 S HN 0.248 nan 8.310 nan 0.000 0.536 151 L N 0.731 121.947 121.223 -0.013 0.000 2.966 151 L HA 0.217 4.563 4.340 0.012 0.000 0.262 151 L C -0.026 176.837 176.870 -0.010 0.000 1.165 151 L CA -0.166 54.638 54.840 -0.060 0.000 0.978 151 L CB 0.270 42.247 42.059 -0.135 0.000 1.337 151 L HN 0.150 nan 8.230 nan 0.000 0.563 152 T N 0.697 115.262 114.554 0.018 0.000 2.871 152 T HA 0.246 4.603 4.350 0.012 0.000 0.296 152 T C 1.219 175.956 174.700 0.061 0.000 0.998 152 T CA 1.109 63.234 62.100 0.043 0.000 1.162 152 T CB 0.810 69.704 68.868 0.044 0.000 0.947 152 T HN 0.565 nan 8.240 nan 0.000 0.536 153 G N 2.961 111.813 108.800 0.088 0.000 2.179 153 G HA2 -0.237 3.730 3.960 0.012 0.000 0.260 153 G HA3 -0.237 3.730 3.960 0.012 0.000 0.260 153 G C 0.012 175.011 174.900 0.165 0.000 0.977 153 G CA 0.068 45.255 45.100 0.145 0.000 0.641 153 G HN 0.666 nan 8.290 nan 0.000 0.533 154 K N 1.328 121.748 120.400 0.034 0.000 2.203 154 K HA 0.530 4.857 4.320 0.012 0.000 0.251 154 K C -2.492 173.957 176.600 -0.252 0.000 0.944 154 K CA -2.085 54.137 56.287 -0.108 0.000 0.829 154 K CB 2.390 34.815 32.500 -0.125 0.000 1.125 154 K HN 0.016 nan 8.250 nan 0.000 0.430 155 P HA 0.034 nan 4.420 nan 0.000 0.271 155 P C -1.296 175.894 177.300 -0.184 0.000 1.226 155 P CA -0.034 62.775 63.100 -0.484 0.000 0.765 155 P CB 0.506 31.785 31.700 -0.703 0.000 0.835 156 K N 3.877 124.234 120.400 -0.072 0.000 2.449 156 K HA 0.442 4.769 4.320 0.012 0.000 0.257 156 K C -0.307 176.264 176.600 -0.048 0.000 0.989 156 K CA -0.535 55.749 56.287 -0.005 0.000 0.916 156 K CB 1.137 33.740 32.500 0.171 0.000 1.136 156 K HN 0.430 nan 8.250 nan 0.000 0.439 157 L N 3.793 124.840 121.223 -0.294 0.000 2.282 157 L HA 0.517 4.864 4.340 0.012 0.000 0.288 157 L C -0.707 175.815 176.870 -0.580 0.000 1.033 157 L CA -0.775 53.893 54.840 -0.286 0.000 0.807 157 L CB 0.388 42.291 42.059 -0.260 0.000 1.209 157 L HN 0.414 nan 8.230 nan 0.000 0.423 158 F N 3.786 123.636 119.950 -0.167 0.000 2.445 158 F HA 0.467 5.000 4.527 0.010 0.000 0.348 158 F C -0.138 175.594 175.800 -0.114 0.000 1.125 158 F CA -0.534 57.370 58.000 -0.161 0.000 0.983 158 F CB 1.479 40.419 39.000 -0.101 0.000 1.198 158 F HN 0.218 nan 8.300 nan 0.000 0.436 159 I N 5.203 125.752 120.570 -0.036 0.000 2.312 159 I HA 0.343 4.520 4.170 0.012 0.000 0.290 159 I C -0.338 175.789 176.117 0.017 0.000 1.008 159 I CA -0.307 60.985 61.300 -0.014 0.000 1.226 159 I CB 0.805 38.772 38.000 -0.054 0.000 1.371 159 I HN 0.360 nan 8.210 nan 0.000 0.468 160 I N 5.867 126.461 120.570 0.040 0.000 2.382 160 I HA 0.332 4.509 4.170 0.012 0.000 0.285 160 I C -0.331 175.810 176.117 0.040 0.000 1.007 160 I CA -0.759 60.568 61.300 0.046 0.000 1.142 160 I CB 1.439 39.469 38.000 0.051 0.000 1.289 160 I HN 0.444 nan 8.210 nan 0.000 0.453 161 Q N 6.542 126.369 119.800 0.045 0.000 2.509 161 Q HA 0.781 5.128 4.340 0.012 0.000 0.236 161 Q C -1.235 174.804 176.000 0.066 0.000 1.073 161 Q CA -0.366 55.467 55.803 0.049 0.000 0.867 161 Q CB 1.176 29.942 28.738 0.046 0.000 1.181 161 Q HN 0.782 nan 8.270 nan 0.000 0.526 162 A N 1.949 124.803 122.820 0.058 0.000 2.599 162 A HA 0.552 4.878 4.320 0.012 0.000 0.294 162 A C -0.764 176.842 177.584 0.036 0.000 1.055 162 A CA -0.764 51.312 52.037 0.064 0.000 0.683 162 A CB 0.547 19.588 19.000 0.068 0.000 1.278 162 A HN 0.631 nan 8.150 nan 0.000 0.412 163 C N 0.269 119.587 119.300 0.029 0.000 2.700 163 C HA 0.428 4.895 4.460 0.012 0.000 0.397 163 C C 1.479 176.459 174.990 -0.017 0.000 1.301 163 C CA 0.057 59.084 59.018 0.015 0.000 2.219 163 C CB -0.159 27.610 27.740 0.048 0.000 2.699 163 C HN 0.800 nan 8.230 nan 0.000 0.669 164 R N 0.932 121.431 120.500 -0.003 0.000 2.659 164 R HA 0.434 4.780 4.340 0.012 0.000 0.418 164 R C 0.390 176.690 176.300 -0.000 0.000 1.076 164 R CA 0.361 56.456 56.100 -0.007 0.000 1.093 164 R CB 0.523 30.822 30.300 -0.002 0.000 1.400 164 R HN 1.050 nan 8.270 nan 0.000 0.583 165 G N -0.031 108.773 108.800 0.006 0.000 2.320 165 G HA2 -0.166 3.801 3.960 0.012 0.000 0.274 165 G HA3 -0.166 3.801 3.960 0.012 0.000 0.274 165 G C -0.001 174.917 174.900 0.030 0.000 1.324 165 G CA -0.159 44.952 45.100 0.018 0.000 0.957 165 G HN 0.012 nan 8.290 nan 0.000 0.481 166 T N -1.841 112.729 114.554 0.027 0.000 3.200 166 T HA 0.478 4.835 4.350 0.012 0.000 0.284 166 T C 0.278 174.987 174.700 0.017 0.000 1.009 166 T CA 0.318 62.434 62.100 0.026 0.000 0.907 166 T CB 0.344 69.227 68.868 0.025 0.000 1.120 166 T HN 0.511 nan 8.240 nan 0.000 0.534 167 E N 1.234 121.443 120.200 0.014 0.000 2.366 167 E HA 0.486 4.843 4.350 0.012 0.000 0.266 167 E C -0.742 175.863 176.600 0.010 0.000 1.051 167 E CA -0.376 56.030 56.400 0.010 0.000 0.884 167 E CB 1.161 30.866 29.700 0.008 0.000 1.006 167 E HN 0.399 nan 8.360 nan 0.000 0.417 168 L N 1.993 123.220 121.223 0.007 0.000 2.346 168 L HA 0.283 4.630 4.340 0.012 0.000 0.276 168 L C -0.195 176.678 176.870 0.005 0.000 1.006 168 L CA -0.776 54.068 54.840 0.006 0.000 0.817 168 L CB 1.695 43.757 42.059 0.004 0.000 1.272 168 L HN 0.427 nan 8.230 nan 0.000 0.421 169 D N 1.590 121.993 120.400 0.005 0.000 2.396 169 D HA 0.106 4.752 4.640 0.012 0.000 0.225 169 D C 0.924 177.226 176.300 0.004 0.000 1.121 169 D CA -0.451 53.551 54.000 0.005 0.000 0.853 169 D CB 1.549 42.352 40.800 0.005 0.000 1.043 169 D HN 0.745 nan 8.370 nan 0.000 0.500 170 C N 2.777 122.078 119.300 0.003 0.000 2.432 170 C HA 0.388 4.854 4.460 0.012 0.000 0.282 170 C C 1.359 176.350 174.990 0.002 0.000 1.388 170 C CA 0.312 59.331 59.018 0.002 0.000 1.777 170 C CB -1.385 26.356 27.740 0.002 0.000 1.882 170 C HN 0.767 nan 8.230 nan 0.000 0.520 171 G N 0.485 109.286 108.800 0.003 0.000 2.860 171 G HA2 0.036 4.003 3.960 0.012 0.000 0.553 171 G HA3 0.036 4.003 3.960 0.012 0.000 0.553 171 G C -1.157 173.744 174.900 0.002 0.000 1.439 171 G CA 0.076 45.177 45.100 0.002 0.000 0.879 171 G HN 1.441 nan 8.290 nan 0.000 0.545 172 I N -0.280 120.291 120.570 0.002 0.000 2.752 172 I HA 0.532 4.709 4.170 0.012 0.000 0.295 172 I C -0.273 175.845 176.117 0.001 0.000 1.219 172 I CA -1.076 60.225 61.300 0.002 0.000 1.030 172 I CB 1.874 39.875 38.000 0.002 0.000 1.259 172 I HN 0.760 nan 8.210 nan 0.000 0.423 173 E N 4.991 125.192 120.200 0.001 0.000 2.338 173 E HA 0.326 4.683 4.350 0.012 0.000 0.272 173 E C -0.255 176.346 176.600 0.001 0.000 1.029 173 E CA -0.353 56.047 56.400 0.001 0.000 0.872 173 E CB 0.360 30.061 29.700 0.001 0.000 1.015 173 E HN 0.651 nan 8.360 nan 0.000 0.417 174 T N 0.000 114.555 114.554 0.001 0.000 3.816 174 T HA 0.000 4.357 4.350 0.012 0.000 0.228 174 T CA 0.000 62.101 62.100 0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.001 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658