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 3hji_1_A DATA FIRST_RESID 36 DATA SEQUENCE MHTLYAPGGY DIMGYLIQIM NRPNPQVELG PVDTSCALVL CDLKQKDTPV DATA SEQUENCE VYASEAFLYM TGYSNAEVLG RNCRFLQSPD GMVKPKSTRK YVDSNTINTM DATA SEQUENCE RKAIDRNAEV QVEVVNFKKN GQRFVNFLTM IPVRDETGEY RYSMGFQCE 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 175.904 176.300 -0.660 0.000 1.140 36 M CA 0.000 55.071 55.300 -0.382 0.000 0.988 36 M CB 0.000 32.502 32.600 -0.164 0.000 1.302 37 H N 0.612 119.671 119.070 -0.018 0.000 2.591 37 H HA 0.341 4.848 4.556 -0.082 0.000 0.241 37 H C -0.570 174.714 175.328 -0.075 0.000 1.292 37 H CA -0.482 55.550 56.048 -0.026 0.000 1.022 37 H CB 0.372 30.124 29.762 -0.017 0.000 1.875 37 H HN 0.543 nan 8.280 nan 0.000 0.570 38 T N 1.794 116.303 114.554 -0.076 0.000 2.923 38 T HA -0.016 4.283 4.350 -0.084 0.000 0.309 38 T C 0.229 174.677 174.700 -0.419 0.000 1.059 38 T CA 0.270 62.242 62.100 -0.213 0.000 1.133 38 T CB 0.411 69.127 68.868 -0.252 0.000 1.053 38 T HN 0.077 nan 8.240 nan 0.000 0.530 39 L N 3.158 124.156 121.223 -0.374 0.000 2.317 39 L HA 0.490 4.779 4.340 -0.084 0.000 0.281 39 L C -0.685 175.941 176.870 -0.407 0.000 1.024 39 L CA -0.679 53.959 54.840 -0.337 0.000 0.810 39 L CB 1.058 43.060 42.059 -0.094 0.000 1.240 39 L HN 0.573 nan 8.230 nan 0.000 0.427 40 Y N 1.342 121.732 120.300 0.150 0.000 2.361 40 Y HA 0.634 5.129 4.550 -0.093 0.000 0.332 40 Y C 0.645 176.624 175.900 0.131 0.000 1.101 40 Y CA -1.202 57.029 58.100 0.219 0.000 1.137 40 Y CB 1.091 39.671 38.460 0.200 0.000 1.207 40 Y HN 0.667 nan 8.280 nan 0.000 0.463 41 A N 5.745 128.693 122.820 0.213 0.000 2.515 41 A HA 0.205 4.475 4.320 -0.084 0.000 0.263 41 A C -2.204 175.318 177.584 -0.105 0.000 1.096 41 A CA -1.219 50.763 52.037 -0.092 0.000 0.769 41 A CB -0.868 17.816 19.000 -0.527 0.000 1.040 41 A HN 0.488 nan 8.150 nan 0.000 0.505 42 P HA 0.211 nan 4.420 nan 0.000 0.266 42 P C 0.809 178.068 177.300 -0.068 0.000 1.215 42 P CA 1.296 64.384 63.100 -0.021 0.000 0.763 42 P CB 0.775 32.476 31.700 0.001 0.000 0.806 43 G N 1.946 110.709 108.800 -0.063 0.000 2.179 43 G HA2 0.093 4.003 3.960 -0.084 0.000 0.220 43 G HA3 0.093 4.003 3.960 -0.084 0.000 0.220 43 G C 0.461 175.288 174.900 -0.121 0.000 0.990 43 G CA 0.145 45.199 45.100 -0.077 0.000 0.646 43 G HN 1.020 nan 8.290 nan 0.000 0.517 44 G N -1.421 107.272 108.800 -0.179 0.000 2.760 44 G HA2 0.150 4.060 3.960 -0.084 0.000 0.246 44 G HA3 0.150 4.060 3.960 -0.084 0.000 0.246 44 G C -0.383 174.228 174.900 -0.482 0.000 1.359 44 G CA -0.049 44.920 45.100 -0.217 0.000 0.861 44 G HN 1.309 nan 8.290 nan 0.000 0.541 45 Y N -0.373 119.873 120.300 -0.090 0.000 2.420 45 Y HA 0.508 5.019 4.550 -0.064 0.000 0.334 45 Y C 0.728 176.415 175.900 -0.356 0.000 1.094 45 Y CA -0.339 57.639 58.100 -0.204 0.000 1.126 45 Y CB 1.806 40.124 38.460 -0.237 0.000 1.217 45 Y HN 0.512 nan 8.280 nan 0.000 0.462 46 D N 2.762 122.929 120.400 -0.387 0.000 2.767 46 D HA 0.059 4.648 4.640 -0.084 0.000 0.231 46 D C 1.082 176.910 176.300 -0.786 0.000 1.105 46 D CA 0.342 53.975 54.000 -0.610 0.000 1.024 46 D CB -0.152 40.207 40.800 -0.735 0.000 1.123 46 D HN 0.410 nan 8.370 nan 0.000 0.470 47 I N 0.751 121.040 120.570 -0.468 0.000 2.208 47 I HA -0.302 3.818 4.170 -0.084 0.000 0.245 47 I C 2.215 178.213 176.117 -0.198 0.000 1.097 47 I CA 1.062 62.161 61.300 -0.335 0.000 1.363 47 I CB -0.669 37.045 38.000 -0.478 0.000 1.051 47 I HN 0.406 nan 8.210 nan 0.000 0.413 48 M N 0.198 119.684 119.600 -0.190 0.000 2.086 48 M HA -0.111 4.319 4.480 -0.084 0.000 0.261 48 M C 2.398 178.648 176.300 -0.083 0.000 1.067 48 M CA 2.003 57.247 55.300 -0.094 0.000 1.116 48 M CB -1.032 31.520 32.600 -0.080 0.000 1.348 48 M HN 0.313 nan 8.290 nan 0.000 0.407 49 G N -0.444 108.248 108.800 -0.179 0.000 2.442 49 G HA2 -0.224 3.685 3.960 -0.084 0.000 0.219 49 G HA3 -0.224 3.685 3.960 -0.084 0.000 0.219 49 G C 1.107 176.019 174.900 0.021 0.000 1.141 49 G CA 0.789 45.813 45.100 -0.126 0.000 0.763 49 G HN 0.331 nan 8.290 nan 0.000 0.554 50 Y N 0.445 120.748 120.300 0.006 0.000 2.263 50 Y HA 0.141 4.643 4.550 -0.080 0.000 0.292 50 Y C 2.733 178.671 175.900 0.063 0.000 1.130 50 Y CA -0.089 58.031 58.100 0.033 0.000 1.179 50 Y CB -0.772 37.690 38.460 0.002 0.000 0.998 50 Y HN 0.092 nan 8.280 nan 0.000 0.532 51 L N -0.782 120.561 121.223 0.200 0.000 2.093 51 L HA -0.212 4.077 4.340 -0.084 0.000 0.208 51 L C 2.231 179.180 176.870 0.131 0.000 1.085 51 L CA 1.175 56.125 54.840 0.183 0.000 0.755 51 L CB -0.547 41.598 42.059 0.144 0.000 0.904 51 L HN 0.165 nan 8.230 nan 0.000 0.435 52 I N -0.607 120.021 120.570 0.097 0.000 2.179 52 I HA -0.329 3.790 4.170 -0.084 0.000 0.242 52 I C 2.725 178.894 176.117 0.087 0.000 1.088 52 I CA 1.314 62.657 61.300 0.071 0.000 1.357 52 I CB -0.313 37.714 38.000 0.046 0.000 1.051 52 I HN 0.383 nan 8.210 nan 0.000 0.409 53 Q N 1.356 121.229 119.800 0.122 0.000 2.096 53 Q HA -0.236 4.053 4.340 -0.084 0.000 0.204 53 Q C 2.328 178.395 176.000 0.112 0.000 0.982 53 Q CA 1.921 57.798 55.803 0.125 0.000 0.850 53 Q CB -0.077 28.769 28.738 0.179 0.000 0.901 53 Q HN 0.524 nan 8.270 nan 0.000 0.422 54 I N 0.102 120.752 120.570 0.134 0.000 2.202 54 I HA -0.301 3.818 4.170 -0.084 0.000 0.242 54 I C 2.453 178.608 176.117 0.064 0.000 1.091 54 I CA 1.154 62.523 61.300 0.115 0.000 1.368 54 I CB -0.176 37.923 38.000 0.164 0.000 1.058 54 I HN 0.335 nan 8.210 nan 0.000 0.410 55 M N -0.134 119.499 119.600 0.054 0.000 2.374 55 M HA -0.147 4.282 4.480 -0.084 0.000 0.264 55 M C 1.340 177.656 176.300 0.027 0.000 1.067 55 M CA 1.333 56.647 55.300 0.024 0.000 1.103 55 M CB -0.333 32.279 32.600 0.020 0.000 1.402 55 M HN 0.274 nan 8.290 nan 0.000 0.444 56 N N 0.887 119.611 118.700 0.040 0.000 2.280 56 N HA 0.034 4.723 4.740 -0.084 0.000 0.192 56 N C -0.104 175.428 175.510 0.036 0.000 1.109 56 N CA -0.070 53.001 53.050 0.034 0.000 0.855 56 N CB 0.290 38.799 38.487 0.036 0.000 0.974 56 N HN 0.467 nan 8.380 nan 0.000 0.482 57 R N 2.216 122.743 120.500 0.044 0.000 2.585 57 R HA 0.095 4.384 4.340 -0.084 0.000 0.275 57 R C -1.506 174.815 176.300 0.036 0.000 1.018 57 R CA -0.731 55.398 56.100 0.048 0.000 1.072 57 R CB 0.025 30.363 30.300 0.064 0.000 0.953 57 R HN -0.056 nan 8.270 nan 0.000 0.419 58 P HA -0.160 nan 4.420 nan 0.000 0.214 58 P C -0.399 176.916 177.300 0.025 0.000 1.162 58 P CA 1.222 64.338 63.100 0.026 0.000 0.879 58 P CB 0.043 31.758 31.700 0.025 0.000 0.786 59 N N 1.082 119.800 118.700 0.031 0.000 3.112 59 N HA 0.223 4.912 4.740 -0.084 0.000 0.270 59 N C -2.370 173.156 175.510 0.026 0.000 1.385 59 N CA -1.224 51.841 53.050 0.026 0.000 0.986 59 N CB 0.477 38.981 38.487 0.028 0.000 1.261 59 N HN 0.325 nan 8.380 nan 0.000 0.495 60 P HA 0.093 nan 4.420 nan 0.000 0.267 60 P C 0.330 177.637 177.300 0.011 0.000 1.209 60 P CA 0.003 63.113 63.100 0.016 0.000 0.763 60 P CB 1.486 33.191 31.700 0.009 0.000 0.816 61 Q N 1.227 121.032 119.800 0.009 0.000 2.376 61 Q HA 0.150 4.440 4.340 -0.084 0.000 0.206 61 Q C 0.382 176.386 176.000 0.006 0.000 0.921 61 Q CA 0.574 56.381 55.803 0.007 0.000 0.911 61 Q CB 0.485 29.224 28.738 0.003 0.000 1.032 61 Q HN 0.305 nan 8.270 nan 0.000 0.510 62 V N 1.626 121.541 119.914 0.001 0.000 2.638 62 V HA 0.224 4.293 4.120 -0.084 0.000 0.306 62 V C -0.839 175.250 176.094 -0.008 0.000 1.052 62 V CA -0.815 61.486 62.300 0.001 0.000 0.885 62 V CB 2.293 34.110 31.823 -0.010 0.000 0.999 62 V HN 0.013 nan 8.190 nan 0.000 0.424 63 E N 2.899 123.101 120.200 0.003 0.000 2.194 63 E HA 0.313 4.612 4.350 -0.084 0.000 0.284 63 E C 0.186 176.771 176.600 -0.024 0.000 1.035 63 E CA -0.259 56.136 56.400 -0.008 0.000 0.836 63 E CB 1.571 31.275 29.700 0.007 0.000 1.070 63 E HN 0.512 nan 8.360 nan 0.000 0.401 64 L N 2.692 123.873 121.223 -0.070 0.000 2.537 64 L HA 0.367 4.656 4.340 -0.084 0.000 0.224 64 L C 0.759 177.566 176.870 -0.106 0.000 1.065 64 L CA 1.407 56.166 54.840 -0.134 0.000 0.860 64 L CB -0.169 41.726 42.059 -0.273 0.000 1.086 64 L HN 0.748 nan 8.230 nan 0.000 0.482 65 G N 0.040 108.797 108.800 -0.072 0.000 2.796 65 G HA2 -0.169 3.740 3.960 -0.084 0.000 0.571 65 G HA3 -0.169 3.740 3.960 -0.084 0.000 0.571 65 G C -2.432 172.428 174.900 -0.066 0.000 1.370 65 G CA -0.413 44.658 45.100 -0.047 0.000 0.856 65 G HN 0.216 nan 8.290 nan 0.000 0.538 66 P HA 0.467 nan 4.420 nan 0.000 0.268 66 P C 0.107 177.384 177.300 -0.038 0.000 1.204 66 P CA 0.457 63.540 63.100 -0.029 0.000 0.768 66 P CB 1.155 32.852 31.700 -0.005 0.000 0.842 67 V N -0.292 119.604 119.914 -0.030 0.000 2.962 67 V HA 0.815 4.884 4.120 -0.084 0.000 0.313 67 V C -0.665 175.477 176.094 0.081 0.000 1.099 67 V CA -0.935 61.367 62.300 0.003 0.000 0.971 67 V CB 2.160 33.921 31.823 -0.104 0.000 1.028 67 V HN 0.695 nan 8.190 nan 0.000 0.430 68 D N 0.030 120.506 120.400 0.125 0.000 2.812 68 D HA 0.360 4.950 4.640 -0.084 0.000 0.318 68 D C 0.777 177.164 176.300 0.145 0.000 1.234 68 D CA 0.314 54.385 54.000 0.118 0.000 0.989 68 D CB 0.885 41.732 40.800 0.078 0.000 1.442 68 D HN 0.697 nan 8.370 nan 0.000 0.537 69 T N -2.833 111.787 114.554 0.111 0.000 3.160 69 T HA 0.003 4.302 4.350 -0.084 0.000 0.257 69 T C 1.466 176.243 174.700 0.129 0.000 1.147 69 T CA 1.038 63.211 62.100 0.121 0.000 1.064 69 T CB -0.675 68.250 68.868 0.096 0.000 0.949 69 T HN 0.432 nan 8.240 nan 0.000 0.526 70 S N 0.704 116.473 115.700 0.115 0.000 2.489 70 S HA 0.037 4.457 4.470 -0.084 0.000 0.228 70 S C 1.376 176.054 174.600 0.130 0.000 0.995 70 S CA -0.066 58.199 58.200 0.107 0.000 0.934 70 S CB -1.293 61.958 63.200 0.084 0.000 0.771 70 S HN 0.870 nan 8.310 nan 0.000 0.522 71 C N 1.347 120.740 119.300 0.156 0.000 2.396 71 C HA 0.896 5.305 4.460 -0.084 0.000 0.359 71 C C 0.771 175.883 174.990 0.204 0.000 1.307 71 C CA -0.966 58.161 59.018 0.181 0.000 2.392 71 C CB 0.035 27.902 27.740 0.212 0.000 2.245 71 C HN 0.563 nan 8.230 nan 0.000 0.615 72 A N 1.900 124.851 122.820 0.218 0.000 2.404 72 A HA 0.625 4.895 4.320 -0.084 0.000 0.273 72 A C -0.330 177.380 177.584 0.211 0.000 1.144 72 A CA -0.086 52.105 52.037 0.257 0.000 0.806 72 A CB -0.590 18.571 19.000 0.269 0.000 1.080 72 A HN 1.732 nan 8.150 nan 0.000 0.509 73 L N 1.138 122.428 121.223 0.111 0.000 2.671 73 L HA 0.912 5.201 4.340 -0.084 0.000 0.259 73 L C -0.634 176.077 176.870 -0.266 0.000 1.021 73 L CA -0.944 53.801 54.840 -0.160 0.000 0.871 73 L CB 1.523 43.409 42.059 -0.289 0.000 1.472 73 L HN 1.013 nan 8.230 nan 0.000 0.410 74 V N -0.562 119.112 119.914 -0.399 0.000 3.114 74 V HA 0.864 4.933 4.120 -0.084 0.000 0.308 74 V C -1.564 174.366 176.094 -0.273 0.000 1.168 74 V CA -0.755 61.316 62.300 -0.381 0.000 1.015 74 V CB 1.899 33.355 31.823 -0.611 0.000 1.050 74 V HN 1.071 nan 8.190 nan 0.000 0.433 75 L N 2.879 123.993 121.223 -0.181 0.000 2.356 75 L HA 0.893 5.183 4.340 -0.084 0.000 0.277 75 L C -0.523 176.249 176.870 -0.164 0.000 0.996 75 L CA 0.235 54.958 54.840 -0.196 0.000 0.822 75 L CB 1.262 43.158 42.059 -0.271 0.000 1.256 75 L HN 1.046 nan 8.230 nan 0.000 0.413 76 C N 2.387 121.639 119.300 -0.080 0.000 2.454 76 C HA 0.515 4.924 4.460 -0.084 0.000 0.336 76 C C -0.427 174.638 174.990 0.125 0.000 1.189 76 C CA -0.798 58.213 59.018 -0.012 0.000 1.877 76 C CB 1.559 29.279 27.740 -0.033 0.000 2.348 76 C HN 0.722 nan 8.230 nan 0.000 0.508 77 D N 1.441 121.915 120.400 0.125 0.000 2.359 77 D HA 0.273 4.862 4.640 -0.084 0.000 0.230 77 D C 0.726 177.025 176.300 -0.001 0.000 1.118 77 D CA -0.113 53.969 54.000 0.137 0.000 0.844 77 D CB 0.882 41.775 40.800 0.156 0.000 1.059 77 D HN 0.491 nan 8.370 nan 0.000 0.493 78 L N 2.888 124.068 121.223 -0.072 0.000 2.376 78 L HA -0.060 4.229 4.340 -0.084 0.000 0.219 78 L C 1.528 178.356 176.870 -0.071 0.000 1.133 78 L CA 0.781 55.578 54.840 -0.072 0.000 0.816 78 L CB -0.025 41.981 42.059 -0.089 0.000 0.933 78 L HN 0.064 nan 8.230 nan 0.000 0.449 79 K N -0.163 120.181 120.400 -0.093 0.000 2.437 79 K HA 0.222 4.491 4.320 -0.084 0.000 0.205 79 K C -0.193 176.385 176.600 -0.036 0.000 1.026 79 K CA 0.167 56.413 56.287 -0.069 0.000 1.153 79 K CB 0.321 32.763 32.500 -0.096 0.000 0.863 79 K HN 0.227 nan 8.250 nan 0.000 0.502 80 Q N 0.067 119.853 119.800 -0.024 0.000 2.413 80 Q HA 0.255 4.544 4.340 -0.084 0.000 0.276 80 Q C -0.873 175.120 176.000 -0.010 0.000 1.099 80 Q CA -1.179 54.617 55.803 -0.012 0.000 0.814 80 Q CB 2.171 30.905 28.738 -0.008 0.000 1.379 80 Q HN -0.109 nan 8.270 nan 0.000 0.436 81 K N 1.570 121.967 120.400 -0.006 0.000 2.477 81 K HA -0.183 4.087 4.320 -0.084 0.000 0.275 81 K C -0.354 176.243 176.600 -0.005 0.000 1.054 81 K CA 0.920 57.206 56.287 -0.002 0.000 1.135 81 K CB -0.042 32.463 32.500 0.008 0.000 0.854 81 K HN 0.607 nan 8.250 nan 0.000 0.484 82 D N 2.917 123.314 120.400 -0.004 0.000 2.870 82 D HA -0.208 4.381 4.640 -0.084 0.000 0.228 82 D C -0.766 175.534 176.300 -0.000 0.000 1.147 82 D CA 1.706 55.705 54.000 -0.002 0.000 0.757 82 D CB -1.599 39.202 40.800 0.002 0.000 1.091 82 D HN 0.909 nan 8.370 nan 0.000 0.429 83 T N -1.033 113.518 114.554 -0.006 0.000 3.361 83 T HA -0.192 4.107 4.350 -0.084 0.000 0.417 83 T C -2.343 172.361 174.700 0.007 0.000 0.769 83 T CA 0.526 62.623 62.100 -0.005 0.000 2.085 83 T CB -0.225 68.634 68.868 -0.016 0.000 1.689 83 T HN 0.372 nan 8.240 nan 0.000 0.639 84 P HA 0.354 nan 4.420 nan 0.000 0.274 84 P C 0.161 177.485 177.300 0.039 0.000 1.231 84 P CA -0.476 62.644 63.100 0.033 0.000 0.790 84 P CB 0.864 32.579 31.700 0.025 0.000 0.951 85 V N 3.373 123.317 119.914 0.049 0.000 2.521 85 V HA -0.015 4.055 4.120 -0.084 0.000 0.286 85 V C 1.689 177.832 176.094 0.083 0.000 1.034 85 V CA 0.409 62.715 62.300 0.010 0.000 1.045 85 V CB 0.852 32.671 31.823 -0.007 0.000 0.974 85 V HN 0.520 nan 8.190 nan 0.000 0.480 86 V N 2.247 122.163 119.914 0.005 0.000 3.477 86 V HA 0.463 4.532 4.120 -0.084 0.000 0.297 86 V C -0.156 175.926 176.094 -0.020 0.000 1.433 86 V CA -0.024 62.332 62.300 0.093 0.000 1.052 86 V CB -0.472 31.284 31.823 -0.111 0.000 0.895 86 V HN 0.698 nan 8.190 nan 0.000 0.438 87 Y N 0.248 120.412 120.300 -0.226 0.000 2.474 87 Y HA 0.739 5.232 4.550 -0.096 0.000 0.326 87 Y C -0.972 174.820 175.900 -0.180 0.000 1.160 87 Y CA -0.356 57.638 58.100 -0.175 0.000 1.056 87 Y CB 1.521 39.853 38.460 -0.213 0.000 1.330 87 Y HN 0.223 nan 8.280 nan 0.000 0.447 88 A N 3.746 126.150 122.820 -0.693 0.000 2.398 88 A HA 0.665 4.934 4.320 -0.084 0.000 0.301 88 A C -0.723 176.581 177.584 -0.467 0.000 1.041 88 A CA -0.242 51.544 52.037 -0.419 0.000 0.711 88 A CB 0.924 19.820 19.000 -0.174 0.000 1.240 88 A HN 1.071 nan 8.150 nan 0.000 0.420 89 S N 1.523 117.171 115.700 -0.088 0.000 2.593 89 S HA 0.201 4.621 4.470 -0.084 0.000 0.269 89 S C 0.644 175.303 174.600 0.099 0.000 1.334 89 S CA 0.127 58.368 58.200 0.068 0.000 1.015 89 S CB 0.622 63.945 63.200 0.205 0.000 0.912 89 S HN 0.697 nan 8.310 nan 0.000 0.541 90 E N 1.349 121.601 120.200 0.085 0.000 2.118 90 E HA -0.193 4.107 4.350 -0.084 0.000 0.195 90 E C 2.282 178.973 176.600 0.151 0.000 0.992 90 E CA 1.361 57.814 56.400 0.089 0.000 0.804 90 E CB -0.490 29.242 29.700 0.053 0.000 0.741 90 E HN 0.846 nan 8.360 nan 0.000 0.458 91 A N 0.959 123.885 122.820 0.177 0.000 1.972 91 A HA -0.172 4.098 4.320 -0.084 0.000 0.219 91 A C 1.922 179.632 177.584 0.209 0.000 1.169 91 A CA 0.936 53.099 52.037 0.210 0.000 0.635 91 A CB -0.613 18.499 19.000 0.187 0.000 0.810 91 A HN 0.331 nan 8.150 nan 0.000 0.446 92 F N 0.719 120.720 119.950 0.085 0.000 2.113 92 F HA -0.100 4.389 4.527 -0.064 0.000 0.297 92 F C 1.838 177.694 175.800 0.095 0.000 1.103 92 F CA 1.678 59.721 58.000 0.071 0.000 1.248 92 F CB -0.292 38.737 39.000 0.049 0.000 0.999 92 F HN 0.133 nan 8.300 nan 0.000 0.475 93 L N -0.845 120.464 121.223 0.145 0.000 2.083 93 L HA -0.256 4.034 4.340 -0.084 0.000 0.209 93 L C 2.430 179.322 176.870 0.037 0.000 1.083 93 L CA 1.854 56.735 54.840 0.069 0.000 0.752 93 L CB -1.126 41.022 42.059 0.148 0.000 0.899 93 L HN 0.317 nan 8.230 nan 0.000 0.433 94 Y N 0.269 120.528 120.300 -0.069 0.000 2.200 94 Y HA -0.296 4.203 4.550 -0.085 0.000 0.290 94 Y C 2.808 178.619 175.900 -0.148 0.000 1.137 94 Y CA 1.480 59.529 58.100 -0.085 0.000 1.163 94 Y CB 0.088 38.519 38.460 -0.048 0.000 0.988 94 Y HN 0.070 nan 8.280 nan 0.000 0.518 95 M N 0.096 119.511 119.600 -0.309 0.000 2.117 95 M HA -0.195 4.234 4.480 -0.084 0.000 0.262 95 M C 2.005 178.002 176.300 -0.505 0.000 1.065 95 M CA 2.523 57.536 55.300 -0.478 0.000 1.114 95 M CB -0.317 32.079 32.600 -0.339 0.000 1.361 95 M HN 0.416 nan 8.290 nan 0.000 0.408 96 T N -3.523 110.777 114.554 -0.423 0.000 3.054 96 T HA 0.287 4.587 4.350 -0.084 0.000 0.259 96 T C 1.502 176.091 174.700 -0.185 0.000 1.092 96 T CA 0.855 62.802 62.100 -0.256 0.000 1.121 96 T CB -0.038 68.705 68.868 -0.208 0.000 0.912 96 T HN 0.702 nan 8.240 nan 0.000 0.489 97 G N 0.273 108.957 108.800 -0.193 0.000 2.176 97 G HA2 -0.230 3.679 3.960 -0.084 0.000 0.253 97 G HA3 -0.230 3.679 3.960 -0.084 0.000 0.253 97 G C -0.107 174.660 174.900 -0.222 0.000 0.979 97 G CA 0.143 45.121 45.100 -0.202 0.000 0.641 97 G HN 0.643 nan 8.290 nan 0.000 0.530 98 Y N 1.515 121.806 120.300 -0.015 0.000 2.354 98 Y HA 0.573 5.079 4.550 -0.073 0.000 0.322 98 Y C 1.204 177.119 175.900 0.025 0.000 1.253 98 Y CA 0.005 58.119 58.100 0.024 0.000 1.272 98 Y CB 1.478 39.991 38.460 0.088 0.000 1.255 98 Y HN 0.350 nan 8.280 nan 0.000 0.500 99 S N 0.304 116.119 115.700 0.191 0.000 2.693 99 S HA 0.184 4.604 4.470 -0.084 0.000 0.276 99 S C 0.781 175.437 174.600 0.094 0.000 1.192 99 S CA -0.790 57.471 58.200 0.103 0.000 0.994 99 S CB 1.002 64.236 63.200 0.056 0.000 1.012 99 S HN 0.753 nan 8.310 nan 0.000 0.550 100 N N 0.898 119.622 118.700 0.041 0.000 2.149 100 N HA -0.096 4.594 4.740 -0.084 0.000 0.188 100 N C 1.852 177.346 175.510 -0.026 0.000 1.019 100 N CA 1.519 54.566 53.050 -0.005 0.000 0.857 100 N CB -0.890 37.562 38.487 -0.058 0.000 0.997 100 N HN 0.817 nan 8.380 nan 0.000 0.426 101 A N 0.814 123.624 122.820 -0.017 0.000 2.015 101 A HA -0.081 4.188 4.320 -0.084 0.000 0.219 101 A C 1.903 179.471 177.584 -0.026 0.000 1.163 101 A CA 1.101 53.124 52.037 -0.024 0.000 0.646 101 A CB -0.217 18.776 19.000 -0.012 0.000 0.806 101 A HN 0.364 nan 8.150 nan 0.000 0.448 102 E N -0.482 119.710 120.200 -0.014 0.000 2.385 102 E HA -0.013 4.287 4.350 -0.084 0.000 0.194 102 E C 1.800 178.263 176.600 -0.228 0.000 1.013 102 E CA 0.964 57.319 56.400 -0.076 0.000 0.866 102 E CB 0.114 29.843 29.700 0.049 0.000 0.832 102 E HN 0.641 nan 8.360 nan 0.000 0.500 103 V N -1.624 118.233 119.914 -0.094 0.000 2.908 103 V HA 0.096 4.166 4.120 -0.084 0.000 0.240 103 V C 0.770 176.873 176.094 0.015 0.000 1.117 103 V CA -0.225 62.044 62.300 -0.051 0.000 1.133 103 V CB -0.227 31.747 31.823 0.250 0.000 0.857 103 V HN -0.041 nan 8.190 nan 0.000 0.478 104 L N 2.768 123.999 121.223 0.013 0.000 2.559 104 L HA 0.509 4.799 4.340 -0.084 0.000 0.282 104 L C 1.587 178.568 176.870 0.185 0.000 1.232 104 L CA 2.004 56.882 54.840 0.063 0.000 0.885 104 L CB -0.301 41.687 42.059 -0.119 0.000 1.131 104 L HN 0.730 nan 8.230 nan 0.000 0.498 105 G N 2.221 111.196 108.800 0.292 0.000 2.179 105 G HA2 -0.298 3.611 3.960 -0.084 0.000 0.260 105 G HA3 -0.298 3.611 3.960 -0.084 0.000 0.260 105 G C 0.555 175.496 174.900 0.068 0.000 0.977 105 G CA 0.325 45.539 45.100 0.191 0.000 0.641 105 G HN 0.574 nan 8.290 nan 0.000 0.533 106 R N 0.183 120.725 120.500 0.071 0.000 2.664 106 R HA 0.510 4.799 4.340 -0.084 0.000 0.286 106 R C 0.129 176.507 176.300 0.130 0.000 0.967 106 R CA -0.761 55.379 56.100 0.066 0.000 0.933 106 R CB 0.620 30.925 30.300 0.008 0.000 1.146 106 R HN 0.183 nan 8.270 nan 0.000 0.468 107 N N 1.810 120.584 118.700 0.124 0.000 2.530 107 N HA -0.023 4.666 4.740 -0.084 0.000 0.273 107 N C 0.320 175.932 175.510 0.170 0.000 1.173 107 N CA -0.061 53.050 53.050 0.101 0.000 0.967 107 N CB 0.959 39.482 38.487 0.060 0.000 1.109 107 N HN 0.632 nan 8.380 nan 0.000 0.453 108 C N 2.715 122.045 119.300 0.049 0.000 2.413 108 C HA -0.086 4.323 4.460 -0.084 0.000 0.292 108 C C 2.323 177.151 174.990 -0.269 0.000 1.435 108 C CA 0.385 59.332 59.018 -0.119 0.000 1.791 108 C CB -1.540 26.119 27.740 -0.135 0.000 1.784 108 C HN 0.785 nan 8.230 nan 0.000 0.548 109 R N 1.738 122.192 120.500 -0.078 0.000 2.249 109 R HA -0.170 4.120 4.340 -0.084 0.000 0.230 109 R C 1.815 178.089 176.300 -0.043 0.000 1.121 109 R CA 1.952 58.016 56.100 -0.060 0.000 0.997 109 R CB -1.049 29.256 30.300 0.009 0.000 0.867 109 R HN 0.578 nan 8.270 nan 0.000 0.465 110 F N 0.656 120.614 119.950 0.013 0.000 2.307 110 F HA -0.000 4.495 4.527 -0.052 0.000 0.301 110 F C 1.477 177.314 175.800 0.062 0.000 1.076 110 F CA 0.650 58.653 58.000 0.005 0.000 1.383 110 F CB -0.463 38.490 39.000 -0.078 0.000 1.055 110 F HN -0.090 nan 8.300 nan 0.000 0.526 111 L N 0.200 121.114 121.223 -0.515 0.000 2.456 111 L HA -0.110 4.179 4.340 -0.084 0.000 0.224 111 L C 2.079 179.018 176.870 0.116 0.000 1.148 111 L CA 0.857 55.592 54.840 -0.174 0.000 0.825 111 L CB -0.796 41.081 42.059 -0.304 0.000 0.937 111 L HN 0.283 nan 8.230 nan 0.000 0.450 112 Q N -1.196 118.668 119.800 0.106 0.000 2.482 112 Q HA 0.045 4.335 4.340 -0.084 0.000 0.209 112 Q C 0.502 176.737 176.000 0.392 0.000 0.961 112 Q CA 0.077 56.013 55.803 0.222 0.000 0.945 112 Q CB 0.412 29.216 28.738 0.110 0.000 1.012 112 Q HN 0.208 nan 8.270 nan 0.000 0.515 113 S N -0.291 115.591 115.700 0.303 0.000 2.541 113 S HA 0.314 4.733 4.470 -0.084 0.000 0.280 113 S C -2.194 172.349 174.600 -0.095 0.000 1.112 113 S CA -1.916 56.316 58.200 0.053 0.000 0.925 113 S CB 1.282 64.531 63.200 0.083 0.000 1.067 113 S HN -0.123 nan 8.310 nan 0.000 0.479 114 P HA -0.033 nan 4.420 nan 0.000 0.225 114 P C 0.181 177.459 177.300 -0.036 0.000 1.148 114 P CA 1.008 63.893 63.100 -0.358 0.000 0.779 114 P CB -0.142 31.170 31.700 -0.645 0.000 0.780 115 D N -1.961 118.436 120.400 -0.005 0.000 2.363 115 D HA 0.166 4.755 4.640 -0.084 0.000 0.214 115 D C 1.399 177.781 176.300 0.136 0.000 1.093 115 D CA 0.026 54.063 54.000 0.061 0.000 0.837 115 D CB -1.017 39.802 40.800 0.031 0.000 0.948 115 D HN 0.138 nan 8.370 nan 0.000 0.507 116 G N 0.757 109.684 108.800 0.212 0.000 2.187 116 G HA2 -0.283 3.626 3.960 -0.084 0.000 0.261 116 G HA3 -0.283 3.626 3.960 -0.084 0.000 0.261 116 G C 0.028 175.035 174.900 0.179 0.000 1.000 116 G CA 0.561 45.833 45.100 0.285 0.000 0.718 116 G HN 0.308 nan 8.290 nan 0.000 0.519 117 M N 0.476 120.151 119.600 0.125 0.000 2.036 117 M HA 0.511 4.941 4.480 -0.084 0.000 0.337 117 M C -0.463 175.884 176.300 0.078 0.000 1.012 117 M CA -0.550 54.800 55.300 0.083 0.000 0.962 117 M CB 1.413 34.044 32.600 0.051 0.000 1.423 117 M HN -0.048 nan 8.290 nan 0.000 0.405 118 V N 4.330 124.297 119.914 0.088 0.000 2.447 118 V HA 0.376 4.445 4.120 -0.084 0.000 0.292 118 V C -0.003 176.122 176.094 0.051 0.000 1.021 118 V CA -1.064 61.276 62.300 0.068 0.000 0.850 118 V CB 1.950 33.823 31.823 0.084 0.000 1.005 118 V HN 0.584 nan 8.190 nan 0.000 0.426 119 K N 4.526 124.944 120.400 0.030 0.000 2.218 119 K HA 0.447 4.716 4.320 -0.084 0.000 0.276 119 K C -2.579 174.031 176.600 0.016 0.000 1.022 119 K CA -2.256 54.044 56.287 0.021 0.000 0.946 119 K CB 1.063 33.570 32.500 0.011 0.000 1.000 119 K HN 0.297 nan 8.250 nan 0.000 0.468 120 P HA -0.021 nan 4.420 nan 0.000 0.266 120 P C -0.109 177.193 177.300 0.004 0.000 1.195 120 P CA 0.348 63.453 63.100 0.010 0.000 0.768 120 P CB 0.441 32.145 31.700 0.008 0.000 0.838 121 K N -1.454 118.947 120.400 0.001 0.000 3.547 121 K HA -0.149 4.121 4.320 -0.084 0.000 0.309 121 K C 0.390 176.988 176.600 -0.004 0.000 1.324 121 K CA 1.220 57.506 56.287 -0.002 0.000 0.988 121 K CB -2.704 29.794 32.500 -0.003 0.000 1.261 121 K HN 0.717 nan 8.250 nan 0.000 0.444 122 S N 0.761 116.459 115.700 -0.003 0.000 2.593 122 S HA 0.303 4.722 4.470 -0.084 0.000 0.269 122 S C 0.295 174.887 174.600 -0.014 0.000 1.334 122 S CA -0.187 58.007 58.200 -0.009 0.000 1.015 122 S CB 1.192 64.388 63.200 -0.007 0.000 0.912 122 S HN 0.151 nan 8.310 nan 0.000 0.541 123 T N 3.248 117.788 114.554 -0.023 0.000 2.739 123 T HA 0.327 4.626 4.350 -0.084 0.000 0.298 123 T C 0.116 174.789 174.700 -0.045 0.000 0.929 123 T CA -0.444 61.639 62.100 -0.029 0.000 1.014 123 T CB -0.004 68.844 68.868 -0.033 0.000 0.914 123 T HN 0.488 nan 8.240 nan 0.000 0.509 124 R N 3.064 123.545 120.500 -0.033 0.000 2.570 124 R HA 0.093 4.382 4.340 -0.084 0.000 0.277 124 R C 1.796 178.034 176.300 -0.103 0.000 1.039 124 R CA -0.111 55.964 56.100 -0.043 0.000 1.065 124 R CB 0.424 30.731 30.300 0.011 0.000 0.964 124 R HN 0.546 nan 8.270 nan 0.000 0.428 125 K N 2.058 122.314 120.400 -0.239 0.000 2.361 125 K HA -0.007 4.263 4.320 -0.084 0.000 0.194 125 K C 0.043 176.370 176.600 -0.455 0.000 1.032 125 K CA 1.041 57.086 56.287 -0.403 0.000 1.048 125 K CB 0.532 32.670 32.500 -0.603 0.000 0.842 125 K HN 0.521 nan 8.250 nan 0.000 0.526 126 Y N 0.671 121.014 120.300 0.072 0.000 2.527 126 Y HA 0.295 4.792 4.550 -0.089 0.000 0.247 126 Y C 0.335 176.305 175.900 0.117 0.000 1.138 126 Y CA -0.847 57.336 58.100 0.138 0.000 1.228 126 Y CB 1.092 39.726 38.460 0.291 0.000 1.252 126 Y HN -0.271 nan 8.280 nan 0.000 0.531 127 V N 0.747 120.761 119.914 0.166 0.000 2.604 127 V HA 0.171 4.241 4.120 -0.084 0.000 0.305 127 V C -0.315 175.805 176.094 0.043 0.000 1.043 127 V CA -1.480 60.878 62.300 0.095 0.000 0.888 127 V CB 2.114 33.985 31.823 0.080 0.000 0.995 127 V HN 0.032 nan 8.190 nan 0.000 0.429 128 D N 2.623 123.039 120.400 0.028 0.000 2.472 128 D HA 0.012 4.601 4.640 -0.084 0.000 0.248 128 D C 1.190 177.494 176.300 0.007 0.000 1.174 128 D CA 0.482 54.491 54.000 0.014 0.000 0.883 128 D CB 1.454 42.260 40.800 0.009 0.000 1.149 128 D HN 0.539 nan 8.370 nan 0.000 0.488 129 S N 3.620 119.322 115.700 0.003 0.000 2.383 129 S HA -0.232 4.187 4.470 -0.084 0.000 0.229 129 S C 1.644 176.243 174.600 -0.002 0.000 1.030 129 S CA 1.284 59.483 58.200 -0.001 0.000 1.002 129 S CB -0.185 63.012 63.200 -0.005 0.000 0.829 129 S HN 0.682 nan 8.310 nan 0.000 0.467 130 N N 0.867 119.566 118.700 -0.001 0.000 2.244 130 N HA -0.091 4.599 4.740 -0.084 0.000 0.183 130 N C 1.552 177.060 175.510 -0.002 0.000 1.016 130 N CA 1.792 54.841 53.050 -0.002 0.000 0.866 130 N CB -0.362 38.124 38.487 0.000 0.000 0.980 130 N HN 0.240 nan 8.380 nan 0.000 0.430 131 T N 0.555 115.109 114.554 -0.001 0.000 2.674 131 T HA -0.041 4.258 4.350 -0.084 0.000 0.265 131 T C 1.843 176.539 174.700 -0.007 0.000 1.039 131 T CA 1.385 63.484 62.100 -0.002 0.000 1.150 131 T CB -0.271 68.596 68.868 -0.002 0.000 0.864 131 T HN 0.234 nan 8.240 nan 0.000 0.427 132 I N 1.557 122.123 120.570 -0.007 0.000 2.226 132 I HA -0.187 3.933 4.170 -0.084 0.000 0.245 132 I C 2.532 178.642 176.117 -0.012 0.000 1.100 132 I CA 1.188 62.483 61.300 -0.010 0.000 1.374 132 I CB -0.462 37.535 38.000 -0.005 0.000 1.057 132 I HN 0.212 nan 8.210 nan 0.000 0.413 133 N N 0.542 119.236 118.700 -0.009 0.000 2.244 133 N HA -0.145 4.544 4.740 -0.084 0.000 0.183 133 N C 1.715 177.217 175.510 -0.013 0.000 1.016 133 N CA 1.648 54.692 53.050 -0.011 0.000 0.866 133 N CB -0.064 38.417 38.487 -0.009 0.000 0.980 133 N HN 0.177 nan 8.380 nan 0.000 0.430 134 T N 0.373 114.920 114.554 -0.011 0.000 2.746 134 T HA -0.080 4.220 4.350 -0.084 0.000 0.267 134 T C 1.882 176.571 174.700 -0.019 0.000 1.039 134 T CA 1.244 63.336 62.100 -0.012 0.000 1.142 134 T CB -0.141 68.723 68.868 -0.007 0.000 0.866 134 T HN 0.264 nan 8.240 nan 0.000 0.444 135 M N 0.457 120.044 119.600 -0.021 0.000 2.099 135 M HA -0.055 4.374 4.480 -0.084 0.000 0.262 135 M C 2.568 178.849 176.300 -0.032 0.000 1.067 135 M CA 1.468 56.750 55.300 -0.030 0.000 1.124 135 M CB -0.421 32.160 32.600 -0.031 0.000 1.353 135 M HN 0.098 nan 8.290 nan 0.000 0.410 136 R N 1.088 121.572 120.500 -0.027 0.000 2.096 136 R HA -0.182 4.108 4.340 -0.084 0.000 0.240 136 R C 1.999 178.281 176.300 -0.030 0.000 1.139 136 R CA 1.807 57.891 56.100 -0.027 0.000 0.952 136 R CB -0.075 30.213 30.300 -0.020 0.000 0.854 136 R HN 0.313 nan 8.270 nan 0.000 0.436 137 K N -0.357 120.027 120.400 -0.027 0.000 2.097 137 K HA -0.052 4.218 4.320 -0.084 0.000 0.205 137 K C 2.117 178.695 176.600 -0.038 0.000 1.050 137 K CA 1.107 57.377 56.287 -0.028 0.000 0.938 137 K CB -0.075 32.412 32.500 -0.022 0.000 0.718 137 K HN 0.248 nan 8.250 nan 0.000 0.442 138 A N 1.730 124.525 122.820 -0.041 0.000 1.877 138 A HA -0.149 4.121 4.320 -0.084 0.000 0.216 138 A C 2.129 179.669 177.584 -0.073 0.000 1.186 138 A CA 1.278 53.282 52.037 -0.054 0.000 0.620 138 A CB -0.596 18.375 19.000 -0.049 0.000 0.822 138 A HN 0.156 nan 8.150 nan 0.000 0.443 139 I N -0.069 120.461 120.570 -0.067 0.000 2.179 139 I HA -0.248 3.871 4.170 -0.084 0.000 0.242 139 I C 1.774 177.844 176.117 -0.079 0.000 1.088 139 I CA 1.555 62.808 61.300 -0.078 0.000 1.357 139 I CB -0.540 37.423 38.000 -0.061 0.000 1.051 139 I HN 0.223 nan 8.210 nan 0.000 0.409 140 D N 0.834 121.199 120.400 -0.059 0.000 2.178 140 D HA -0.136 4.454 4.640 -0.084 0.000 0.201 140 D C 2.057 178.323 176.300 -0.055 0.000 0.980 140 D CA 1.163 55.133 54.000 -0.049 0.000 0.842 140 D CB -0.140 40.639 40.800 -0.035 0.000 0.948 140 D HN 0.342 nan 8.370 nan 0.000 0.472 141 R N 0.058 120.519 120.500 -0.065 0.000 2.334 141 R HA 0.133 4.422 4.340 -0.084 0.000 0.216 141 R C -0.048 176.183 176.300 -0.114 0.000 0.905 141 R CA -0.178 55.882 56.100 -0.066 0.000 1.064 141 R CB 0.195 30.465 30.300 -0.051 0.000 1.046 141 R HN -0.060 nan 8.270 nan 0.000 0.508 142 N N 0.457 119.053 118.700 -0.174 0.000 2.740 142 N HA -0.175 4.514 4.740 -0.084 0.000 0.248 142 N C -1.077 174.248 175.510 -0.307 0.000 1.062 142 N CA 1.210 54.052 53.050 -0.346 0.000 0.704 142 N CB -1.027 37.149 38.487 -0.518 0.000 0.968 142 N HN 0.367 nan 8.380 nan 0.000 0.547 143 A N 0.101 122.815 122.820 -0.178 0.000 2.317 143 A HA 0.498 4.768 4.320 -0.084 0.000 0.327 143 A C 0.411 177.935 177.584 -0.101 0.000 1.178 143 A CA -0.619 51.347 52.037 -0.118 0.000 0.817 143 A CB 1.060 20.018 19.000 -0.071 0.000 1.189 143 A HN 0.235 nan 8.150 nan 0.000 0.489 144 E N 0.262 120.416 120.200 -0.076 0.000 2.415 144 E HA 0.341 4.640 4.350 -0.084 0.000 0.262 144 E C -0.639 175.938 176.600 -0.039 0.000 1.038 144 E CA 0.199 56.569 56.400 -0.051 0.000 0.921 144 E CB 1.182 30.866 29.700 -0.027 0.000 0.950 144 E HN 0.403 nan 8.360 nan 0.000 0.438 145 V N 1.874 121.766 119.914 -0.037 0.000 3.178 145 V HA 0.257 4.326 4.120 -0.084 0.000 0.302 145 V C -1.762 174.304 176.094 -0.047 0.000 1.262 145 V CA -0.512 61.769 62.300 -0.033 0.000 1.030 145 V CB 2.454 34.256 31.823 -0.034 0.000 1.074 145 V HN 0.723 nan 8.190 nan 0.000 0.438 146 Q N 2.071 121.850 119.800 -0.035 0.000 2.285 146 Q HA 0.792 5.082 4.340 -0.084 0.000 0.269 146 Q C -1.537 174.469 176.000 0.011 0.000 1.030 146 Q CA -0.493 55.266 55.803 -0.073 0.000 0.788 146 Q CB 2.295 31.013 28.738 -0.032 0.000 1.266 146 Q HN 0.973 nan 8.270 nan 0.000 0.438 147 V N -0.574 119.339 119.914 -0.001 0.000 3.159 147 V HA 0.650 4.720 4.120 -0.084 0.000 0.308 147 V C -1.233 174.953 176.094 0.152 0.000 1.190 147 V CA -0.944 61.402 62.300 0.076 0.000 1.037 147 V CB 2.352 34.188 31.823 0.021 0.000 1.060 147 V HN 0.768 nan 8.190 nan 0.000 0.437 148 E N 0.709 120.994 120.200 0.141 0.000 2.129 148 E HA 0.671 4.970 4.350 -0.084 0.000 0.268 148 E C -1.476 175.139 176.600 0.025 0.000 0.900 148 E CA -0.517 55.961 56.400 0.131 0.000 0.755 148 E CB 2.386 32.145 29.700 0.099 0.000 1.117 148 E HN 0.659 nan 8.360 nan 0.000 0.410 149 V N 3.871 123.769 119.914 -0.028 0.000 2.789 149 V HA 0.304 4.373 4.120 -0.084 0.000 0.311 149 V C -0.642 175.328 176.094 -0.207 0.000 1.073 149 V CA -0.745 61.502 62.300 -0.089 0.000 0.921 149 V CB 2.129 33.904 31.823 -0.080 0.000 1.009 149 V HN 0.411 nan 8.190 nan 0.000 0.426 150 V N 7.200 126.985 119.914 -0.214 0.000 2.555 150 V HA 0.359 4.429 4.120 -0.084 0.000 0.286 150 V C 0.390 176.167 176.094 -0.528 0.000 1.044 150 V CA 0.225 62.291 62.300 -0.389 0.000 1.026 150 V CB 0.585 32.251 31.823 -0.261 0.000 0.981 150 V HN 0.998 nan 8.190 nan 0.000 0.480 151 N N 2.783 120.900 118.700 -0.972 0.000 2.629 151 N HA 0.716 5.405 4.740 -0.084 0.000 0.279 151 N C -1.706 173.179 175.510 -1.041 0.000 1.344 151 N CA -0.692 51.839 53.050 -0.865 0.000 0.789 151 N CB 2.356 40.306 38.487 -0.894 0.000 1.508 151 N HN 0.442 nan 8.380 nan 0.000 0.516 152 F N 0.771 120.726 119.950 0.009 0.000 2.569 152 F HA 0.428 4.902 4.527 -0.089 0.000 0.312 152 F C 0.159 176.190 175.800 0.386 0.000 1.109 152 F CA -0.892 57.240 58.000 0.219 0.000 0.919 152 F CB 1.632 40.696 39.000 0.107 0.000 1.211 152 F HN 0.061 nan 8.300 nan 0.000 0.446 153 K N 1.474 122.141 120.400 0.446 0.000 2.120 153 K HA 0.174 4.443 4.320 -0.084 0.000 0.245 153 K C 1.124 177.761 176.600 0.062 0.000 1.024 153 K CA -0.735 55.661 56.287 0.182 0.000 0.906 153 K CB 0.938 33.405 32.500 -0.055 0.000 1.051 153 K HN 0.635 nan 8.250 nan 0.000 0.491 154 K N 1.707 121.884 120.400 -0.372 0.000 2.113 154 K HA -0.246 4.023 4.320 -0.084 0.000 0.208 154 K C 1.233 177.706 176.600 -0.210 0.000 1.047 154 K CA 2.270 58.163 56.287 -0.657 0.000 0.928 154 K CB -0.202 31.659 32.500 -1.065 0.000 0.716 154 K HN 0.707 nan 8.250 nan 0.000 0.446 155 N N -1.427 117.188 118.700 -0.142 0.000 2.515 155 N HA 0.011 4.700 4.740 -0.084 0.000 0.191 155 N C 0.814 176.323 175.510 -0.002 0.000 1.182 155 N CA 0.440 53.451 53.050 -0.066 0.000 0.879 155 N CB 0.409 38.856 38.487 -0.066 0.000 0.984 155 N HN 0.319 nan 8.380 nan 0.000 0.453 156 G N 0.450 109.282 108.800 0.053 0.000 2.176 156 G HA2 -0.361 3.548 3.960 -0.084 0.000 0.253 156 G HA3 -0.361 3.548 3.960 -0.084 0.000 0.253 156 G C -0.176 174.846 174.900 0.203 0.000 0.979 156 G CA 0.074 45.239 45.100 0.109 0.000 0.641 156 G HN 0.601 nan 8.290 nan 0.000 0.530 157 Q N 0.778 120.671 119.800 0.155 0.000 2.271 157 Q HA 0.320 4.609 4.340 -0.084 0.000 0.273 157 Q C 0.805 176.946 176.000 0.235 0.000 1.051 157 Q CA -0.385 55.505 55.803 0.145 0.000 0.901 157 Q CB 0.356 29.119 28.738 0.042 0.000 1.174 157 Q HN 0.549 nan 8.270 nan 0.000 0.385 158 R N 3.925 124.520 120.500 0.160 0.000 2.490 158 R HA 0.347 4.637 4.340 -0.084 0.000 0.280 158 R C -1.044 175.263 176.300 0.011 0.000 1.077 158 R CA -0.011 56.020 56.100 -0.114 0.000 1.065 158 R CB 0.399 30.624 30.300 -0.126 0.000 1.003 158 R HN 0.551 nan 8.270 nan 0.000 0.470 159 F N 0.171 119.909 119.950 -0.354 0.000 2.693 159 F HA 0.407 4.879 4.527 -0.092 0.000 0.309 159 F C -1.895 173.780 175.800 -0.207 0.000 1.129 159 F CA -1.278 56.594 58.000 -0.213 0.000 0.948 159 F CB 0.853 39.763 39.000 -0.150 0.000 1.315 159 F HN 0.075 nan 8.300 nan 0.000 0.447 160 V N 2.984 122.838 119.914 -0.100 0.000 2.364 160 V HA 0.318 4.387 4.120 -0.084 0.000 0.272 160 V C -0.480 175.603 176.094 -0.020 0.000 1.036 160 V CA -0.475 61.731 62.300 -0.157 0.000 0.880 160 V CB 0.898 32.692 31.823 -0.048 0.000 0.991 160 V HN 0.741 nan 8.190 nan 0.000 0.460 161 N N 4.407 123.010 118.700 -0.162 0.000 2.426 161 N HA 0.210 4.900 4.740 -0.084 0.000 0.257 161 N C -0.904 174.697 175.510 0.152 0.000 1.002 161 N CA -0.492 52.596 53.050 0.063 0.000 0.942 161 N CB 0.884 39.328 38.487 -0.071 0.000 1.112 161 N HN 0.607 nan 8.380 nan 0.000 0.499 162 F N 5.463 125.448 119.950 0.059 0.000 2.377 162 F HA 0.347 4.838 4.527 -0.061 0.000 0.360 162 F C -0.719 175.124 175.800 0.072 0.000 1.147 162 F CA -1.151 56.875 58.000 0.044 0.000 1.170 162 F CB 0.372 39.399 39.000 0.045 0.000 1.339 162 F HN 0.370 nan 8.300 nan 0.000 0.552 163 L N 6.394 127.524 121.223 -0.155 0.000 2.295 163 L HA 0.525 4.815 4.340 -0.084 0.000 0.285 163 L C -0.717 175.978 176.870 -0.292 0.000 1.035 163 L CA 0.193 54.928 54.840 -0.176 0.000 0.806 163 L CB 1.680 43.706 42.059 -0.055 0.000 1.214 163 L HN 0.482 nan 8.230 nan 0.000 0.426 164 T N 6.404 120.837 114.554 -0.200 0.000 2.812 164 T HA 0.604 4.904 4.350 -0.084 0.000 0.282 164 T C -0.394 174.342 174.700 0.061 0.000 0.990 164 T CA -0.345 61.678 62.100 -0.129 0.000 0.960 164 T CB 1.107 69.876 68.868 -0.165 0.000 0.948 164 T HN 0.547 nan 8.240 nan 0.000 0.438 165 M N 4.299 123.911 119.600 0.020 0.000 2.321 165 M HA 0.567 4.996 4.480 -0.084 0.000 0.315 165 M C -1.171 175.148 176.300 0.033 0.000 1.052 165 M CA -0.881 54.437 55.300 0.030 0.000 0.936 165 M CB 1.913 34.493 32.600 -0.033 0.000 1.639 165 M HN 0.284 nan 8.290 nan 0.000 0.433 166 I N 4.789 125.403 120.570 0.073 0.000 2.466 166 I HA 0.469 4.588 4.170 -0.084 0.000 0.289 166 I C -2.289 173.829 176.117 0.002 0.000 1.026 166 I CA -2.253 59.079 61.300 0.053 0.000 1.078 166 I CB 1.855 39.945 38.000 0.149 0.000 1.249 166 I HN 0.389 nan 8.210 nan 0.000 0.429 167 P HA 0.224 nan 4.420 nan 0.000 0.272 167 P C -0.703 176.653 177.300 0.095 0.000 1.223 167 P CA -0.110 62.897 63.100 -0.156 0.000 0.784 167 P CB 1.673 32.964 31.700 -0.682 0.000 0.923 168 V N 3.779 123.789 119.914 0.160 0.000 2.709 168 V HA 0.367 4.436 4.120 -0.084 0.000 0.308 168 V C 0.537 176.688 176.094 0.095 0.000 1.062 168 V CA -0.824 61.532 62.300 0.093 0.000 0.901 168 V CB 2.021 33.727 31.823 -0.195 0.000 1.003 168 V HN 0.475 nan 8.190 nan 0.000 0.425 169 R N 2.536 123.037 120.500 0.002 0.000 2.349 169 R HA 0.463 4.752 4.340 -0.084 0.000 0.299 169 R C -0.522 175.781 176.300 0.006 0.000 1.027 169 R CA -0.667 55.387 56.100 -0.077 0.000 0.958 169 R CB 1.039 31.236 30.300 -0.172 0.000 1.047 169 R HN 0.888 nan 8.270 nan 0.000 0.468 170 D N 1.092 121.522 120.400 0.050 0.000 2.507 170 D HA 0.004 4.594 4.640 -0.084 0.000 0.280 170 D C 0.575 176.969 176.300 0.158 0.000 1.219 170 D CA -0.491 53.642 54.000 0.221 0.000 1.085 170 D CB 0.355 41.303 40.800 0.246 0.000 1.134 170 D HN 0.260 nan 8.370 nan 0.000 0.583 171 E N -0.937 119.363 120.200 0.167 0.000 2.331 171 E HA -0.122 4.177 4.350 -0.084 0.000 0.199 171 E C 1.827 178.456 176.600 0.047 0.000 1.008 171 E CA 1.525 57.983 56.400 0.097 0.000 0.843 171 E CB -0.618 29.132 29.700 0.084 0.000 0.761 171 E HN 0.731 nan 8.360 nan 0.000 0.507 172 T N -3.365 111.208 114.554 0.032 0.000 3.055 172 T HA 0.155 4.455 4.350 -0.084 0.000 0.265 172 T C 1.587 176.273 174.700 -0.022 0.000 1.111 172 T CA 0.960 63.060 62.100 0.001 0.000 1.118 172 T CB 0.211 69.073 68.868 -0.010 0.000 0.909 172 T HN 0.227 nan 8.240 nan 0.000 0.501 173 G N 0.681 109.462 108.800 -0.031 0.000 2.175 173 G HA2 -0.198 3.711 3.960 -0.084 0.000 0.244 173 G HA3 -0.198 3.711 3.960 -0.084 0.000 0.244 173 G C -0.238 174.570 174.900 -0.153 0.000 0.982 173 G CA 0.083 45.138 45.100 -0.075 0.000 0.641 173 G HN 0.656 nan 8.290 nan 0.000 0.527 174 E N -0.623 119.495 120.200 -0.137 0.000 2.212 174 E HA 0.531 4.831 4.350 -0.084 0.000 0.270 174 E C -0.542 175.952 176.600 -0.177 0.000 0.956 174 E CA -1.170 55.122 56.400 -0.180 0.000 0.825 174 E CB 0.970 30.617 29.700 -0.088 0.000 1.167 174 E HN 0.177 nan 8.360 nan 0.000 0.400 175 Y N 1.508 121.771 120.300 -0.061 0.000 2.729 175 Y HA -0.044 4.461 4.550 -0.074 0.000 0.331 175 Y C 1.373 177.183 175.900 -0.150 0.000 1.208 175 Y CA 0.608 58.654 58.100 -0.090 0.000 1.521 175 Y CB 0.184 38.603 38.460 -0.069 0.000 1.233 175 Y HN 0.492 nan 8.280 nan 0.000 0.539 176 R N 1.417 121.870 120.500 -0.079 0.000 2.470 176 R HA 0.256 4.545 4.340 -0.084 0.000 0.210 176 R C -1.242 174.700 176.300 -0.595 0.000 0.873 176 R CA 0.338 56.207 56.100 -0.384 0.000 1.015 176 R CB 0.316 30.277 30.300 -0.566 0.000 1.348 176 R HN 0.589 nan 8.270 nan 0.000 0.650 177 Y N -1.468 118.794 120.300 -0.063 0.000 2.662 177 Y HA 0.657 5.147 4.550 -0.100 0.000 0.335 177 Y C -0.511 175.318 175.900 -0.119 0.000 1.066 177 Y CA -1.156 56.875 58.100 -0.115 0.000 1.116 177 Y CB 2.194 40.529 38.460 -0.207 0.000 1.308 177 Y HN -0.142 nan 8.280 nan 0.000 0.502 178 S N 1.452 117.188 115.700 0.060 0.000 2.571 178 S HA 0.575 4.995 4.470 -0.084 0.000 0.284 178 S C -1.400 173.156 174.600 -0.074 0.000 1.128 178 S CA -0.686 57.496 58.200 -0.029 0.000 0.970 178 S CB 0.761 63.927 63.200 -0.057 0.000 1.039 178 S HN 0.656 nan 8.310 nan 0.000 0.485 179 M N 4.695 124.238 119.600 -0.095 0.000 2.205 179 M HA 0.648 5.078 4.480 -0.084 0.000 0.344 179 M C -0.058 176.059 176.300 -0.304 0.000 1.085 179 M CA -0.342 54.817 55.300 -0.236 0.000 1.001 179 M CB 1.059 33.518 32.600 -0.235 0.000 1.626 179 M HN 0.763 nan 8.290 nan 0.000 0.442 180 G N 4.211 112.760 108.800 -0.417 0.000 2.415 180 G HA2 0.688 4.597 3.960 -0.084 0.000 0.327 180 G HA3 0.688 4.597 3.960 -0.084 0.000 0.327 180 G C -1.721 172.895 174.900 -0.473 0.000 1.182 180 G CA -0.449 44.473 45.100 -0.297 0.000 0.924 180 G HN 0.671 nan 8.290 nan 0.000 0.470 181 F N 0.668 120.590 119.950 -0.046 0.000 2.427 181 F HA 0.411 4.896 4.527 -0.071 0.000 0.348 181 F C 0.231 176.030 175.800 -0.003 0.000 1.125 181 F CA -0.844 57.150 58.000 -0.010 0.000 0.989 181 F CB 2.403 41.386 39.000 -0.029 0.000 1.165 181 F HN 0.215 nan 8.300 nan 0.000 0.442 182 Q N 2.203 122.134 119.800 0.219 0.000 2.230 182 Q HA 0.584 4.873 4.340 -0.084 0.000 0.253 182 Q C -0.849 175.281 176.000 0.217 0.000 0.919 182 Q CA -0.424 55.510 55.803 0.218 0.000 0.908 182 Q CB 2.064 30.990 28.738 0.313 0.000 1.245 182 Q HN 0.709 nan 8.270 nan 0.000 0.437 183 C N 2.312 121.747 119.300 0.225 0.000 2.516 183 C HA 0.437 4.847 4.460 -0.084 0.000 0.338 183 C C -0.135 175.007 174.990 0.253 0.000 1.132 183 C CA -0.450 58.708 59.018 0.233 0.000 1.310 183 C CB 0.529 28.453 27.740 0.306 0.000 1.898 183 C HN 0.994 nan 8.230 nan 0.000 0.452 184 E N 0.000 120.301 120.200 0.168 0.000 2.725 184 E HA 0.000 4.299 4.350 -0.084 0.000 0.291 184 E CA 0.000 56.501 56.400 0.168 0.000 0.976 184 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440