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 2wwp_1_A DATA FIRST_RESID 28 DATA SEQUENCE VSVQPNFQQD KFLGRWFSAG LASNSSWLXX XXXXLSMCKS VVAPATDGGL DATA SEQUENCE NLTSTFLRKN QCETRTMLLQ PAGSLGSYSY RSPHWGSTYS VSVVETDYDQ DATA SEQUENCE YALLYSQGSK GPGEDFRMAT LYSRTQTPRA ELKEKFTAFC KAQGFTEDTI DATA SEQUENCE VFLPQT 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.087 176.094 -0.012 0.000 1.182 28 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 28 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 29 S N 1.380 117.067 115.700 -0.021 0.000 2.549 29 S HA 0.481 4.974 4.470 0.039 0.000 0.283 29 S C -0.125 174.464 174.600 -0.019 0.000 1.320 29 S CA 0.177 58.369 58.200 -0.013 0.000 1.058 29 S CB 1.522 64.723 63.200 0.000 0.000 0.882 29 S HN 0.260 nan 8.310 nan 0.000 0.498 30 V N 3.857 123.745 119.914 -0.042 0.000 2.604 30 V HA 0.301 4.444 4.120 0.039 0.000 0.305 30 V C 0.025 176.082 176.094 -0.061 0.000 1.043 30 V CA -0.974 61.271 62.300 -0.091 0.000 0.888 30 V CB 1.859 33.604 31.823 -0.129 0.000 0.995 30 V HN 0.818 nan 8.190 nan 0.000 0.429 31 Q N 6.457 126.208 119.800 -0.081 0.000 2.339 31 Q HA 0.045 4.408 4.340 0.039 0.000 0.308 31 Q C -2.449 173.601 176.000 0.084 0.000 1.097 31 Q CA -0.198 55.608 55.803 0.006 0.000 1.007 31 Q CB 0.332 29.094 28.738 0.040 0.000 1.051 31 Q HN 0.441 nan 8.270 nan 0.000 0.381 32 P HA 0.008 nan 4.420 nan 0.000 0.268 32 P C -0.688 176.696 177.300 0.139 0.000 1.205 32 P CA 0.206 63.359 63.100 0.088 0.000 0.771 32 P CB 0.455 32.194 31.700 0.064 0.000 0.858 33 N N 1.145 119.921 118.700 0.127 0.000 2.727 33 N HA -0.242 4.521 4.740 0.039 0.000 0.249 33 N C -0.839 174.783 175.510 0.187 0.000 1.048 33 N CA 0.200 53.326 53.050 0.127 0.000 0.714 33 N CB -1.800 36.743 38.487 0.093 0.000 0.959 33 N HN 0.298 nan 8.380 nan 0.000 0.544 34 F N 1.022 121.021 119.950 0.081 0.000 2.602 34 F HA 0.133 4.683 4.527 0.038 0.000 0.385 34 F C 0.554 176.432 175.800 0.130 0.000 1.063 34 F CA 0.290 58.370 58.000 0.135 0.000 1.233 34 F CB 0.529 39.553 39.000 0.040 0.000 1.067 34 F HN 0.154 nan 8.300 nan 0.000 0.564 35 Q N 6.923 126.346 119.800 -0.627 0.000 2.506 35 Q HA 0.056 4.419 4.340 0.039 0.000 0.242 35 Q C 0.949 176.486 176.000 -0.771 0.000 1.060 35 Q CA -0.196 55.247 55.803 -0.600 0.000 0.826 35 Q CB 1.252 29.632 28.738 -0.596 0.000 1.169 35 Q HN 0.920 nan 8.270 nan 0.000 0.521 36 Q N 2.237 121.683 119.800 -0.591 0.000 2.135 36 Q HA -0.213 4.150 4.340 0.039 0.000 0.204 36 Q C 1.097 177.107 176.000 0.016 0.000 0.981 36 Q CA 2.178 57.867 55.803 -0.189 0.000 0.856 36 Q CB 0.437 29.307 28.738 0.220 0.000 0.902 36 Q HN 0.614 nan 8.270 nan 0.000 0.425 37 D N -0.003 120.361 120.400 -0.060 0.000 2.178 37 D HA -0.199 4.464 4.640 0.039 0.000 0.202 37 D C 1.220 177.497 176.300 -0.038 0.000 0.974 37 D CA 1.133 55.119 54.000 -0.023 0.000 0.841 37 D CB -0.205 40.563 40.800 -0.053 0.000 0.953 37 D HN 0.284 nan 8.370 nan 0.000 0.478 38 K N -0.860 119.448 120.400 -0.153 0.000 2.366 38 K HA -0.004 4.339 4.320 0.039 0.000 0.198 38 K C 1.558 178.273 176.600 0.191 0.000 1.044 38 K CA 0.172 56.361 56.287 -0.163 0.000 0.973 38 K CB -0.144 31.956 32.500 -0.667 0.000 0.767 38 K HN 0.074 nan 8.250 nan 0.000 0.475 39 F N 1.787 121.846 119.950 0.183 0.000 2.710 39 F HA 0.106 4.656 4.527 0.038 0.000 0.298 39 F C 0.497 176.584 175.800 0.478 0.000 1.137 39 F CA 0.014 58.309 58.000 0.491 0.000 1.444 39 F CB 0.129 39.418 39.000 0.482 0.000 1.111 39 F HN -0.188 nan 8.300 nan 0.000 0.580 40 L N -0.022 121.339 121.223 0.230 0.000 2.476 40 L HA 0.407 4.771 4.340 0.039 0.000 0.264 40 L C 1.076 177.918 176.870 -0.047 0.000 1.224 40 L CA 0.412 55.315 54.840 0.105 0.000 0.821 40 L CB -0.460 41.641 42.059 0.069 0.000 1.101 40 L HN 0.355 nan 8.230 nan 0.000 0.488 41 G N 0.762 109.515 108.800 -0.078 0.000 2.428 41 G HA2 -0.180 3.804 3.960 0.039 0.000 0.202 41 G HA3 -0.180 3.804 3.960 0.039 0.000 0.202 41 G C -0.821 173.904 174.900 -0.291 0.000 1.247 41 G CA -0.460 44.520 45.100 -0.200 0.000 1.020 41 G HN 0.728 nan 8.290 nan 0.000 0.529 42 R N -0.328 119.913 120.500 -0.431 0.000 2.265 42 R HA 0.573 4.936 4.340 0.039 0.000 0.314 42 R C -0.870 174.962 176.300 -0.780 0.000 1.053 42 R CA -0.438 55.361 56.100 -0.501 0.000 0.931 42 R CB 0.424 30.460 30.300 -0.440 0.000 1.024 42 R HN 0.513 nan 8.270 nan 0.000 0.457 43 W N 3.772 124.661 121.300 -0.685 0.000 2.975 43 W HA 0.452 5.133 4.660 0.035 0.000 0.342 43 W C -1.124 174.770 176.519 -1.041 0.000 1.168 43 W CA -0.592 56.303 57.345 -0.749 0.000 1.141 43 W CB 1.292 30.275 29.460 -0.796 0.000 1.445 43 W HN 0.327 nan 8.180 nan 0.000 0.560 44 F N 1.257 121.163 119.950 -0.074 0.000 2.493 44 F HA 0.343 4.892 4.527 0.036 0.000 0.329 44 F C 0.410 176.122 175.800 -0.146 0.000 1.126 44 F CA -1.311 56.618 58.000 -0.118 0.000 0.937 44 F CB 1.665 40.647 39.000 -0.031 0.000 1.146 44 F HN 0.151 nan 8.300 nan 0.000 0.442 45 S N 1.288 116.998 115.700 0.015 0.000 2.414 45 S HA 0.509 5.002 4.470 0.039 0.000 0.290 45 S C 0.542 175.213 174.600 0.119 0.000 1.160 45 S CA -0.149 58.119 58.200 0.113 0.000 1.069 45 S CB 1.035 64.320 63.200 0.142 0.000 1.012 45 S HN 0.810 nan 8.310 nan 0.000 0.510 46 A N 3.202 126.079 122.820 0.095 0.000 2.288 46 A HA 0.703 5.046 4.320 0.039 0.000 0.216 46 A C 0.968 178.559 177.584 0.013 0.000 1.199 46 A CA 0.153 52.237 52.037 0.079 0.000 0.891 46 A CB 0.117 19.186 19.000 0.115 0.000 0.923 46 A HN 1.293 nan 8.150 nan 0.000 0.500 47 G N -0.476 108.207 108.800 -0.195 0.000 2.667 47 G HA2 0.589 4.572 3.960 0.039 0.000 0.294 47 G HA3 0.589 4.572 3.960 0.039 0.000 0.294 47 G C -1.400 173.294 174.900 -0.343 0.000 1.467 47 G CA -0.069 44.793 45.100 -0.397 0.000 0.852 47 G HN 1.060 nan 8.290 nan 0.000 0.521 48 L N -1.118 120.046 121.223 -0.099 0.000 2.469 48 L HA 1.049 5.412 4.340 0.039 0.000 0.256 48 L C -0.472 176.367 176.870 -0.051 0.000 1.006 48 L CA -1.147 53.708 54.840 0.026 0.000 0.832 48 L CB 1.959 43.979 42.059 -0.065 0.000 1.421 48 L HN 1.464 nan 8.230 nan 0.000 0.410 49 A N 1.093 123.764 122.820 -0.249 0.000 2.455 49 A HA 0.925 5.268 4.320 0.039 0.000 0.300 49 A C -0.823 176.170 177.584 -0.984 0.000 1.040 49 A CA 0.039 51.697 52.037 -0.630 0.000 0.697 49 A CB 1.769 20.256 19.000 -0.856 0.000 1.265 49 A HN 1.229 nan 8.150 nan 0.000 0.407 50 S N 0.583 115.844 115.700 -0.732 0.000 2.565 50 S HA 0.458 4.951 4.470 0.039 0.000 0.269 50 S C -0.344 174.148 174.600 -0.179 0.000 1.153 50 S CA -0.150 57.738 58.200 -0.520 0.000 0.835 50 S CB 1.139 64.115 63.200 -0.374 0.000 1.122 50 S HN 1.147 nan 8.310 nan 0.000 0.462 51 N N 1.395 120.061 118.700 -0.056 0.000 2.314 51 N HA 0.103 4.866 4.740 0.039 0.000 0.200 51 N C -0.160 175.309 175.510 -0.069 0.000 1.135 51 N CA -0.079 52.967 53.050 -0.007 0.000 0.835 51 N CB 0.388 38.883 38.487 0.013 0.000 0.989 51 N HN 0.320 nan 8.380 nan 0.000 0.478 52 S N 0.131 115.745 115.700 -0.143 0.000 2.520 52 S HA 0.282 4.775 4.470 0.039 0.000 0.324 52 S C 1.164 175.572 174.600 -0.320 0.000 1.069 52 S CA -0.304 57.739 58.200 -0.261 0.000 1.121 52 S CB 0.596 63.541 63.200 -0.426 0.000 0.971 52 S HN 0.324 nan 8.310 nan 0.000 0.463 53 S N 5.747 121.345 115.700 -0.170 0.000 2.372 53 S HA -0.173 4.320 4.470 0.039 0.000 0.227 53 S C 1.908 176.489 174.600 -0.032 0.000 1.044 53 S CA 1.346 59.508 58.200 -0.063 0.000 1.050 53 S CB -1.047 62.175 63.200 0.038 0.000 0.901 53 S HN 1.001 nan 8.310 nan 0.000 0.447 54 W N 1.431 122.746 121.300 0.024 0.000 2.465 54 W HA 0.305 4.980 4.660 0.026 0.000 0.268 54 W C 0.858 177.381 176.519 0.007 0.000 1.242 54 W CA -0.527 56.830 57.345 0.019 0.000 1.248 54 W CB -0.733 28.746 29.460 0.032 0.000 1.118 54 W HN 0.283 nan 8.180 nan 0.000 0.587 63 S N -0.428 115.296 115.700 0.039 0.000 2.661 63 S HA 0.676 5.169 4.470 0.039 0.000 0.285 63 S C -0.703 173.937 174.600 0.065 0.000 1.138 63 S CA -0.805 57.427 58.200 0.054 0.000 0.855 63 S CB 2.158 65.394 63.200 0.060 0.000 1.136 63 S HN 0.661 nan 8.310 nan 0.000 0.484 64 M N 1.372 121.014 119.600 0.070 0.000 2.248 64 M HA 0.360 4.863 4.480 0.039 0.000 0.345 64 M C -1.268 175.105 176.300 0.123 0.000 1.243 64 M CA 0.128 55.482 55.300 0.090 0.000 1.090 64 M CB -0.394 32.247 32.600 0.069 0.000 1.683 64 M HN 0.837 nan 8.290 nan 0.000 0.450 65 C N 4.507 123.894 119.300 0.146 0.000 2.561 65 C HA 0.511 4.994 4.460 0.039 0.000 0.319 65 C C -0.213 174.877 174.990 0.166 0.000 1.198 65 C CA -1.076 58.037 59.018 0.159 0.000 1.665 65 C CB 1.862 29.685 27.740 0.138 0.000 2.258 65 C HN 0.881 nan 8.230 nan 0.000 0.493 66 K N 1.595 122.081 120.400 0.143 0.000 2.249 66 K HA 0.477 4.820 4.320 0.039 0.000 0.280 66 K C -0.433 176.092 176.600 -0.125 0.000 1.033 66 K CA 0.269 56.531 56.287 -0.041 0.000 0.946 66 K CB 0.532 33.023 32.500 -0.015 0.000 1.005 66 K HN 0.813 nan 8.250 nan 0.000 0.469 67 S N 2.054 117.590 115.700 -0.273 0.000 2.536 67 S HA 0.468 4.962 4.470 0.039 0.000 0.298 67 S C -1.238 173.254 174.600 -0.179 0.000 1.083 67 S CA -0.847 57.241 58.200 -0.188 0.000 0.995 67 S CB 1.933 64.994 63.200 -0.231 0.000 1.058 67 S HN 0.377 nan 8.310 nan 0.000 0.488 68 V N 2.877 122.739 119.914 -0.085 0.000 2.487 68 V HA 0.464 4.607 4.120 0.039 0.000 0.298 68 V C -0.599 175.499 176.094 0.007 0.000 1.028 68 V CA -0.675 61.586 62.300 -0.065 0.000 0.860 68 V CB 1.709 33.490 31.823 -0.070 0.000 0.991 68 V HN 0.688 nan 8.190 nan 0.000 0.427 69 V N 4.260 124.204 119.914 0.049 0.000 2.370 69 V HA 0.879 5.023 4.120 0.039 0.000 0.279 69 V C 0.353 176.488 176.094 0.068 0.000 1.029 69 V CA -0.169 62.184 62.300 0.088 0.000 0.870 69 V CB 1.270 33.174 31.823 0.136 0.000 0.984 69 V HN 1.034 nan 8.190 nan 0.000 0.451 70 A N 6.914 129.773 122.820 0.065 0.000 2.515 70 A HA 0.992 5.335 4.320 0.039 0.000 0.296 70 A C -3.075 174.553 177.584 0.073 0.000 1.094 70 A CA -1.957 50.114 52.037 0.057 0.000 0.718 70 A CB 2.054 21.071 19.000 0.029 0.000 1.307 70 A HN 0.596 nan 8.150 nan 0.000 0.408 71 P HA 0.404 nan 4.420 nan 0.000 0.271 71 P C -0.404 176.937 177.300 0.070 0.000 1.216 71 P CA 0.189 63.340 63.100 0.084 0.000 0.776 71 P CB 0.927 32.671 31.700 0.073 0.000 0.881 72 A N 2.356 125.224 122.820 0.079 0.000 2.306 72 A HA 0.410 4.753 4.320 0.039 0.000 0.330 72 A C 1.520 179.146 177.584 0.070 0.000 1.146 72 A CA -0.218 51.861 52.037 0.070 0.000 0.827 72 A CB -0.171 18.876 19.000 0.077 0.000 1.178 72 A HN 0.508 nan 8.150 nan 0.000 0.490 73 T N 0.903 115.492 114.554 0.058 0.000 2.721 73 T HA -0.186 4.187 4.350 0.039 0.000 0.268 73 T C 1.197 175.932 174.700 0.059 0.000 1.038 73 T CA 2.326 64.457 62.100 0.052 0.000 1.145 73 T CB -0.382 68.512 68.868 0.044 0.000 0.858 73 T HN 0.904 nan 8.240 nan 0.000 0.459 74 D N 0.201 120.643 120.400 0.069 0.000 2.352 74 D HA 0.191 4.854 4.640 0.039 0.000 0.232 74 D C 1.440 177.794 176.300 0.090 0.000 1.055 74 D CA 0.782 54.827 54.000 0.074 0.000 0.891 74 D CB -0.747 40.100 40.800 0.079 0.000 0.897 74 D HN 0.487 nan 8.370 nan 0.000 0.529 75 G N -1.218 107.641 108.800 0.097 0.000 2.195 75 G HA2 -0.205 3.778 3.960 0.039 0.000 0.246 75 G HA3 -0.205 3.778 3.960 0.039 0.000 0.246 75 G C 0.724 175.729 174.900 0.174 0.000 0.984 75 G CA 0.251 45.420 45.100 0.116 0.000 0.633 75 G HN 0.807 nan 8.290 nan 0.000 0.525 76 G N -0.637 108.278 108.800 0.191 0.000 2.975 76 G HA2 0.695 4.678 3.960 0.039 0.000 0.159 76 G HA3 0.695 4.678 3.960 0.039 0.000 0.159 76 G C -0.150 174.848 174.900 0.163 0.000 1.525 76 G CA -0.411 44.855 45.100 0.276 0.000 1.075 76 G HN 0.802 nan 8.290 nan 0.000 0.574 77 L N 0.133 121.376 121.223 0.032 0.000 2.401 77 L HA 0.398 4.761 4.340 0.039 0.000 0.266 77 L C -1.110 175.757 176.870 -0.006 0.000 0.991 77 L CA -0.982 53.853 54.840 -0.008 0.000 0.818 77 L CB 2.361 44.353 42.059 -0.113 0.000 1.321 77 L HN 0.280 nan 8.230 nan 0.000 0.413 78 N N 2.668 121.383 118.700 0.026 0.000 2.422 78 N HA 0.385 5.148 4.740 0.039 0.000 0.266 78 N C -1.160 174.361 175.510 0.019 0.000 1.007 78 N CA -0.422 52.642 53.050 0.023 0.000 0.941 78 N CB 2.366 40.873 38.487 0.033 0.000 1.115 78 N HN 0.301 nan 8.380 nan 0.000 0.492 79 L N 2.831 124.055 121.223 0.001 0.000 2.276 79 L HA 0.384 4.747 4.340 0.039 0.000 0.286 79 L C -0.437 176.438 176.870 0.007 0.000 1.024 79 L CA -0.139 54.708 54.840 0.011 0.000 0.826 79 L CB 0.867 42.921 42.059 -0.009 0.000 1.211 79 L HN 0.345 nan 8.230 nan 0.000 0.422 80 T N 3.245 117.806 114.554 0.012 0.000 2.772 80 T HA 0.550 4.923 4.350 0.039 0.000 0.288 80 T C -0.210 174.495 174.700 0.009 0.000 0.994 80 T CA -0.403 61.703 62.100 0.011 0.000 0.951 80 T CB 0.958 69.828 68.868 0.003 0.000 0.933 80 T HN 0.597 nan 8.240 nan 0.000 0.447 81 S N 2.308 118.030 115.700 0.037 0.000 2.568 81 S HA 0.834 5.328 4.470 0.039 0.000 0.302 81 S C 0.164 174.821 174.600 0.096 0.000 1.082 81 S CA -0.953 57.283 58.200 0.060 0.000 1.009 81 S CB 1.659 64.914 63.200 0.091 0.000 1.069 81 S HN 0.858 nan 8.310 nan 0.000 0.500 82 T N 0.101 114.716 114.554 0.103 0.000 2.893 82 T HA 0.849 5.222 4.350 0.039 0.000 0.291 82 T C -0.848 173.971 174.700 0.197 0.000 1.028 82 T CA -0.819 61.325 62.100 0.073 0.000 0.995 82 T CB 1.013 69.881 68.868 0.000 0.000 1.051 82 T HN 0.585 nan 8.240 nan 0.000 0.470 83 F N 0.233 120.202 119.950 0.032 0.000 2.645 83 F HA 0.805 5.352 4.527 0.033 0.000 0.310 83 F C -1.884 173.936 175.800 0.033 0.000 1.102 83 F CA -1.811 56.212 58.000 0.038 0.000 0.952 83 F CB 1.108 40.134 39.000 0.044 0.000 1.326 83 F HN 0.668 nan 8.300 nan 0.000 0.456 84 L N 3.046 124.366 121.223 0.162 0.000 2.312 84 L HA 0.611 4.974 4.340 0.039 0.000 0.281 84 L C -0.480 176.481 176.870 0.152 0.000 1.070 84 L CA -0.234 54.639 54.840 0.056 0.000 0.805 84 L CB 1.078 43.179 42.059 0.070 0.000 1.174 84 L HN 0.835 nan 8.230 nan 0.000 0.434 85 R N 4.931 125.455 120.500 0.041 0.000 2.514 85 R HA 0.365 4.728 4.340 0.039 0.000 0.296 85 R C 0.093 176.418 176.300 0.042 0.000 1.012 85 R CA -0.429 55.731 56.100 0.101 0.000 0.897 85 R CB 1.033 31.426 30.300 0.155 0.000 1.184 85 R HN 0.842 nan 8.270 nan 0.000 0.440 86 K N 1.291 121.721 120.400 0.050 0.000 2.554 86 K HA -0.320 4.023 4.320 0.039 0.000 0.167 86 K C 0.307 176.917 176.600 0.016 0.000 0.814 86 K CA 2.165 58.470 56.287 0.030 0.000 0.416 86 K CB -0.922 31.591 32.500 0.023 0.000 0.752 86 K HN 0.649 nan 8.250 nan 0.000 0.770 87 N N 2.196 120.899 118.700 0.005 0.000 2.203 87 N HA 0.004 4.767 4.740 0.039 0.000 0.207 87 N C -0.358 175.143 175.510 -0.016 0.000 1.130 87 N CA 0.363 53.412 53.050 -0.003 0.000 0.861 87 N CB 0.712 39.198 38.487 -0.002 0.000 1.005 87 N HN 0.411 nan 8.380 nan 0.000 0.507 88 Q N -0.738 119.045 119.800 -0.029 0.000 2.423 88 Q HA 0.471 4.835 4.340 0.039 0.000 0.278 88 Q C -1.275 174.665 176.000 -0.100 0.000 1.097 88 Q CA -0.705 55.064 55.803 -0.055 0.000 0.809 88 Q CB 1.618 30.322 28.738 -0.057 0.000 1.391 88 Q HN -0.110 nan 8.270 nan 0.000 0.428 89 C N 2.544 121.774 119.300 -0.116 0.000 2.223 89 C HA 0.400 4.883 4.460 0.039 0.000 0.324 89 C C -0.106 174.734 174.990 -0.250 0.000 1.196 89 C CA -0.503 58.411 59.018 -0.174 0.000 1.628 89 C CB -0.170 27.509 27.740 -0.101 0.000 2.229 89 C HN 0.658 nan 8.230 nan 0.000 0.486 90 E N 1.902 121.812 120.200 -0.483 0.000 2.343 90 E HA 0.326 4.699 4.350 0.039 0.000 0.269 90 E C -0.080 176.297 176.600 -0.372 0.000 1.047 90 E CA 0.269 56.365 56.400 -0.506 0.000 0.874 90 E CB 1.150 30.326 29.700 -0.874 0.000 1.033 90 E HN 0.568 nan 8.360 nan 0.000 0.409 91 T N 3.802 118.257 114.554 -0.164 0.000 2.807 91 T HA 0.513 4.886 4.350 0.039 0.000 0.279 91 T C -0.116 174.598 174.700 0.024 0.000 0.993 91 T CA -0.914 61.154 62.100 -0.053 0.000 0.970 91 T CB 1.158 70.003 68.868 -0.037 0.000 0.950 91 T HN 0.074 nan 8.240 nan 0.000 0.441 92 R N 1.983 122.529 120.500 0.077 0.000 2.621 92 R HA 0.615 4.978 4.340 0.039 0.000 0.292 92 R C -0.867 175.471 176.300 0.063 0.000 0.969 92 R CA -0.735 55.424 56.100 0.099 0.000 0.887 92 R CB 1.841 32.240 30.300 0.165 0.000 1.180 92 R HN 0.591 nan 8.270 nan 0.000 0.450 93 T N 2.837 117.423 114.554 0.054 0.000 2.797 93 T HA 0.548 4.922 4.350 0.039 0.000 0.279 93 T C 0.303 175.027 174.700 0.040 0.000 0.991 93 T CA -0.578 61.545 62.100 0.038 0.000 0.979 93 T CB 1.440 70.332 68.868 0.040 0.000 0.943 93 T HN 0.278 nan 8.240 nan 0.000 0.444 94 M N 3.317 122.911 119.600 -0.009 0.000 2.181 94 M HA 0.405 4.908 4.480 0.039 0.000 0.323 94 M C -0.910 175.399 176.300 0.015 0.000 1.004 94 M CA -0.993 54.273 55.300 -0.057 0.000 0.941 94 M CB 1.747 34.125 32.600 -0.370 0.000 1.579 94 M HN 0.395 nan 8.290 nan 0.000 0.427 95 L N 5.712 127.028 121.223 0.154 0.000 2.315 95 L HA 0.416 4.779 4.340 0.039 0.000 0.283 95 L C -1.288 175.695 176.870 0.188 0.000 1.089 95 L CA 0.239 55.164 54.840 0.142 0.000 0.833 95 L CB 0.292 42.438 42.059 0.145 0.000 1.170 95 L HN 0.622 nan 8.230 nan 0.000 0.442 96 L N 6.215 127.480 121.223 0.071 0.000 2.272 96 L HA 0.415 4.779 4.340 0.039 0.000 0.284 96 L C -0.027 176.943 176.870 0.168 0.000 1.045 96 L CA -0.414 54.464 54.840 0.063 0.000 0.842 96 L CB 0.868 42.771 42.059 -0.261 0.000 1.224 96 L HN 0.663 nan 8.230 nan 0.000 0.430 97 Q N 4.253 124.201 119.800 0.247 0.000 2.293 97 Q HA 0.298 4.661 4.340 0.039 0.000 0.251 97 Q C -2.251 173.936 176.000 0.311 0.000 0.930 97 Q CA -1.947 53.997 55.803 0.235 0.000 0.893 97 Q CB 0.748 29.581 28.738 0.157 0.000 1.215 97 Q HN 0.309 nan 8.270 nan 0.000 0.425 98 P HA -0.066 nan 4.420 nan 0.000 0.266 98 P C -0.746 176.572 177.300 0.030 0.000 1.195 98 P CA 0.342 63.506 63.100 0.105 0.000 0.768 98 P CB 0.647 32.396 31.700 0.082 0.000 0.838 99 A N 2.193 124.972 122.820 -0.069 0.000 2.571 99 A HA 0.559 4.902 4.320 0.039 0.000 0.274 99 A C 1.301 178.851 177.584 -0.055 0.000 1.196 99 A CA 0.548 52.561 52.037 -0.039 0.000 0.957 99 A CB -0.538 18.443 19.000 -0.032 0.000 1.150 99 A HN 0.659 nan 8.150 nan 0.000 0.539 100 G N -1.206 107.554 108.800 -0.067 0.000 2.380 100 G HA2 -0.084 3.899 3.960 0.039 0.000 0.197 100 G HA3 -0.084 3.899 3.960 0.039 0.000 0.197 100 G C 0.096 174.959 174.900 -0.061 0.000 1.001 100 G CA 0.219 45.290 45.100 -0.048 0.000 0.668 100 G HN 1.032 nan 8.290 nan 0.000 0.483 101 S N 0.312 115.950 115.700 -0.105 0.000 2.546 101 S HA 0.692 5.185 4.470 0.039 0.000 0.274 101 S C -0.224 174.275 174.600 -0.169 0.000 1.121 101 S CA -0.836 57.303 58.200 -0.102 0.000 0.887 101 S CB 2.057 65.203 63.200 -0.091 0.000 1.094 101 S HN 0.523 nan 8.310 nan 0.000 0.474 102 L N 2.367 123.539 121.223 -0.085 0.000 2.513 102 L HA 0.388 4.751 4.340 0.039 0.000 0.272 102 L C 1.455 178.188 176.870 -0.230 0.000 1.187 102 L CA 0.742 55.565 54.840 -0.029 0.000 0.895 102 L CB -0.356 41.805 42.059 0.171 0.000 1.147 102 L HN 1.202 nan 8.230 nan 0.000 0.483 103 G N 2.183 110.595 108.800 -0.647 0.000 2.194 103 G HA2 -0.258 3.725 3.960 0.039 0.000 0.236 103 G HA3 -0.258 3.725 3.960 0.039 0.000 0.236 103 G C 0.264 174.642 174.900 -0.871 0.000 0.987 103 G CA 0.154 44.474 45.100 -1.300 0.000 0.635 103 G HN 0.614 nan 8.290 nan 0.000 0.520 104 S N -0.056 115.159 115.700 -0.808 0.000 2.451 104 S HA 0.843 5.336 4.470 0.039 0.000 0.301 104 S C -0.596 173.520 174.600 -0.807 0.000 1.116 104 S CA -0.558 57.298 58.200 -0.574 0.000 1.093 104 S CB 0.815 63.835 63.200 -0.300 0.000 1.017 104 S HN 0.392 nan 8.310 nan 0.000 0.482 105 Y N 1.044 121.308 120.300 -0.060 0.000 2.634 105 Y HA 0.627 5.201 4.550 0.040 0.000 0.340 105 Y C 0.238 176.164 175.900 0.044 0.000 1.058 105 Y CA -0.929 57.170 58.100 -0.001 0.000 1.081 105 Y CB 1.868 40.330 38.460 0.003 0.000 1.295 105 Y HN 0.659 nan 8.280 nan 0.000 0.487 106 S N 0.285 116.141 115.700 0.259 0.000 2.526 106 S HA 0.678 5.172 4.470 0.039 0.000 0.293 106 S C -1.939 172.830 174.600 0.281 0.000 1.092 106 S CA -0.680 57.648 58.200 0.214 0.000 0.980 106 S CB 1.766 65.042 63.200 0.127 0.000 1.048 106 S HN 0.621 nan 8.310 nan 0.000 0.483 107 Y N 2.000 122.394 120.300 0.157 0.000 2.391 107 Y HA 0.630 5.203 4.550 0.039 0.000 0.341 107 Y C -0.516 175.504 175.900 0.200 0.000 0.965 107 Y CA -1.031 57.164 58.100 0.159 0.000 1.067 107 Y CB 1.657 40.204 38.460 0.145 0.000 1.199 107 Y HN 0.966 nan 8.280 nan 0.000 0.450 108 R N 4.048 124.235 120.500 -0.522 0.000 2.295 108 R HA 0.504 4.868 4.340 0.039 0.000 0.324 108 R C -1.152 174.701 176.300 -0.745 0.000 0.968 108 R CA -0.384 55.452 56.100 -0.440 0.000 0.837 108 R CB 1.079 31.263 30.300 -0.192 0.000 1.133 108 R HN 0.685 nan 8.270 nan 0.000 0.450 109 S N 5.865 121.317 115.700 -0.412 0.000 2.488 109 S HA 0.321 4.814 4.470 0.039 0.000 0.310 109 S C -1.859 172.745 174.600 0.005 0.000 1.093 109 S CA -1.927 56.180 58.200 -0.154 0.000 1.129 109 S CB 1.268 64.626 63.200 0.264 0.000 0.989 109 S HN 0.557 nan 8.310 nan 0.000 0.479 110 P HA -0.106 nan 4.420 nan 0.000 0.215 110 P C 0.789 178.144 177.300 0.092 0.000 1.153 110 P CA 1.397 64.495 63.100 -0.003 0.000 0.853 110 P CB -0.035 31.643 31.700 -0.035 0.000 0.788 111 H N -3.387 115.671 119.070 -0.020 0.000 2.457 111 H HA -0.052 4.526 4.556 0.037 0.000 0.294 111 H C 0.941 176.083 175.328 -0.309 0.000 1.064 111 H CA 0.632 56.571 56.048 -0.181 0.000 1.330 111 H CB -0.262 29.352 29.762 -0.246 0.000 1.395 111 H HN 0.263 nan 8.280 nan 0.000 0.541 112 W N -0.150 121.244 121.300 0.157 0.000 3.239 112 W HA 0.268 4.948 4.660 0.034 0.000 0.348 112 W C 1.247 177.803 176.519 0.062 0.000 1.183 112 W CA 0.329 57.746 57.345 0.120 0.000 1.819 112 W CB 0.537 30.105 29.460 0.178 0.000 1.091 112 W HN 0.108 nan 8.180 nan 0.000 0.629 113 G N 1.496 110.405 108.800 0.181 0.000 2.321 113 G HA2 -0.274 3.709 3.960 0.039 0.000 0.287 113 G HA3 -0.274 3.709 3.960 0.039 0.000 0.287 113 G C 0.048 174.973 174.900 0.042 0.000 1.018 113 G CA 0.773 45.925 45.100 0.086 0.000 0.855 113 G HN 0.154 nan 8.290 nan 0.000 0.507 114 S N -1.400 114.313 115.700 0.022 0.000 2.599 114 S HA 0.806 5.299 4.470 0.039 0.000 0.287 114 S C -0.096 174.311 174.600 -0.322 0.000 1.105 114 S CA -0.405 57.684 58.200 -0.185 0.000 0.899 114 S CB 2.306 65.323 63.200 -0.304 0.000 1.100 114 S HN 0.352 nan 8.310 nan 0.000 0.482 115 T N 2.111 116.401 114.554 -0.439 0.000 2.885 115 T HA 0.666 5.040 4.350 0.039 0.000 0.285 115 T C -1.549 172.847 174.700 -0.507 0.000 1.019 115 T CA -0.290 61.611 62.100 -0.333 0.000 1.010 115 T CB 0.504 69.283 68.868 -0.148 0.000 1.022 115 T HN 0.471 nan 8.240 nan 0.000 0.466 116 Y N 0.486 120.819 120.300 0.056 0.000 2.477 116 Y HA 0.545 5.120 4.550 0.042 0.000 0.347 116 Y C 0.438 176.404 175.900 0.109 0.000 0.981 116 Y CA -1.121 57.043 58.100 0.107 0.000 1.033 116 Y CB 1.819 40.387 38.460 0.179 0.000 1.245 116 Y HN 0.618 nan 8.280 nan 0.000 0.455 117 S N 1.810 117.640 115.700 0.216 0.000 2.554 117 S HA 0.796 5.289 4.470 0.039 0.000 0.278 117 S C -1.172 173.509 174.600 0.135 0.000 1.242 117 S CA -0.395 57.894 58.200 0.148 0.000 1.051 117 S CB 0.796 64.050 63.200 0.089 0.000 0.986 117 S HN 0.455 nan 8.310 nan 0.000 0.502 118 V N 3.573 123.567 119.914 0.133 0.000 2.577 118 V HA 0.587 4.730 4.120 0.039 0.000 0.303 118 V C -0.514 175.636 176.094 0.092 0.000 1.042 118 V CA -0.635 61.722 62.300 0.095 0.000 0.872 118 V CB 1.925 33.805 31.823 0.094 0.000 0.998 118 V HN 0.990 nan 8.190 nan 0.000 0.423 119 S N 2.862 118.584 115.700 0.036 0.000 2.521 119 S HA 0.585 5.078 4.470 0.039 0.000 0.295 119 S C -0.444 174.085 174.600 -0.119 0.000 1.098 119 S CA -0.619 57.553 58.200 -0.048 0.000 0.999 119 S CB 2.083 65.283 63.200 -0.001 0.000 1.034 119 S HN 0.448 nan 8.310 nan 0.000 0.483 120 V N 4.011 123.740 119.914 -0.308 0.000 2.372 120 V HA 0.109 4.252 4.120 0.039 0.000 0.261 120 V C 1.078 177.006 176.094 -0.275 0.000 1.055 120 V CA -0.032 62.033 62.300 -0.392 0.000 0.930 120 V CB 0.516 31.898 31.823 -0.735 0.000 1.031 120 V HN 0.852 nan 8.190 nan 0.000 0.479 121 V N 3.513 123.333 119.914 -0.157 0.000 2.407 121 V HA 0.050 4.193 4.120 0.039 0.000 0.245 121 V C 0.907 176.940 176.094 -0.101 0.000 1.041 121 V CA 1.349 63.601 62.300 -0.080 0.000 1.040 121 V CB -0.027 31.819 31.823 0.038 0.000 0.671 121 V HN 0.927 nan 8.190 nan 0.000 0.455 122 E N -1.147 118.964 120.200 -0.149 0.000 2.321 122 E HA 0.497 4.870 4.350 0.039 0.000 0.278 122 E C -1.179 175.294 176.600 -0.212 0.000 0.902 122 E CA -0.155 56.181 56.400 -0.107 0.000 0.758 122 E CB 2.323 32.019 29.700 -0.008 0.000 1.213 122 E HN 0.153 nan 8.360 nan 0.000 0.426 123 T N 1.578 115.924 114.554 -0.348 0.000 2.942 123 T HA 0.178 4.551 4.350 0.039 0.000 0.327 123 T C -1.044 173.218 174.700 -0.730 0.000 1.360 123 T CA -0.488 61.220 62.100 -0.653 0.000 1.055 123 T CB 1.120 69.740 68.868 -0.414 0.000 1.261 123 T HN 0.585 nan 8.240 nan 0.000 0.485 124 D N 1.726 121.672 120.400 -0.757 0.000 2.363 124 D HA 0.116 4.780 4.640 0.039 0.000 0.214 124 D C 0.731 176.998 176.300 -0.055 0.000 1.093 124 D CA -0.018 53.795 54.000 -0.311 0.000 0.837 124 D CB -0.348 40.409 40.800 -0.073 0.000 0.948 124 D HN 0.686 nan 8.370 nan 0.000 0.507 125 Y N -0.053 120.318 120.300 0.118 0.000 3.035 125 Y HA -0.326 4.248 4.550 0.039 0.000 0.474 125 Y C 1.149 177.107 175.900 0.097 0.000 1.222 125 Y CA 1.570 59.807 58.100 0.228 0.000 2.575 125 Y CB -1.666 36.869 38.460 0.124 0.000 0.874 125 Y HN 0.171 nan 8.280 nan 0.000 0.516 126 D N -0.635 119.871 120.400 0.177 0.000 2.367 126 D HA 0.054 4.717 4.640 0.039 0.000 0.207 126 D C 1.803 178.127 176.300 0.040 0.000 1.034 126 D CA 0.942 54.976 54.000 0.057 0.000 0.861 126 D CB 0.215 41.058 40.800 0.072 0.000 0.943 126 D HN 0.536 nan 8.370 nan 0.000 0.515 127 Q N -1.000 118.886 119.800 0.144 0.000 2.563 127 Q HA 0.120 4.484 4.340 0.039 0.000 0.236 127 Q C 0.044 176.308 176.000 0.439 0.000 0.792 127 Q CA 0.307 56.253 55.803 0.239 0.000 0.960 127 Q CB 1.435 30.352 28.738 0.299 0.000 1.304 127 Q HN 0.375 nan 8.270 nan 0.000 0.566 128 Y N -1.399 119.123 120.300 0.370 0.000 2.625 128 Y HA 0.834 5.407 4.550 0.037 0.000 0.338 128 Y C -1.649 174.423 175.900 0.288 0.000 1.123 128 Y CA -1.540 56.787 58.100 0.377 0.000 1.046 128 Y CB 1.370 39.943 38.460 0.188 0.000 1.299 128 Y HN -0.038 nan 8.280 nan 0.000 0.464 129 A N 2.572 125.475 122.820 0.138 0.000 2.488 129 A HA 0.708 5.051 4.320 0.039 0.000 0.298 129 A C -2.116 175.454 177.584 -0.023 0.000 1.044 129 A CA -0.855 51.116 52.037 -0.109 0.000 0.693 129 A CB 1.236 20.067 19.000 -0.282 0.000 1.272 129 A HN 0.802 nan 8.150 nan 0.000 0.402 130 L N 2.660 123.821 121.223 -0.104 0.000 2.280 130 L HA 0.561 4.924 4.340 0.039 0.000 0.287 130 L C -1.088 175.629 176.870 -0.254 0.000 1.023 130 L CA -0.641 54.034 54.840 -0.275 0.000 0.819 130 L CB 1.192 42.820 42.059 -0.718 0.000 1.212 130 L HN 0.555 nan 8.230 nan 0.000 0.420 131 L N 3.650 124.803 121.223 -0.115 0.000 2.334 131 L HA 0.534 4.897 4.340 0.039 0.000 0.273 131 L C -0.910 176.112 176.870 0.253 0.000 1.013 131 L CA -0.394 54.420 54.840 -0.044 0.000 0.816 131 L CB 1.766 43.685 42.059 -0.234 0.000 1.278 131 L HN 0.302 nan 8.230 nan 0.000 0.431 132 Y N 0.962 121.323 120.300 0.102 0.000 2.406 132 Y HA 0.716 5.289 4.550 0.038 0.000 0.340 132 Y C -0.881 175.057 175.900 0.064 0.000 0.975 132 Y CA -0.612 57.574 58.100 0.144 0.000 1.056 132 Y CB 2.001 40.582 38.460 0.202 0.000 1.210 132 Y HN 0.610 nan 8.280 nan 0.000 0.448 133 S N 5.434 120.776 115.700 -0.598 0.000 2.526 133 S HA 0.590 5.084 4.470 0.039 0.000 0.293 133 S C -1.508 172.750 174.600 -0.570 0.000 1.092 133 S CA -0.909 57.063 58.200 -0.380 0.000 0.980 133 S CB 2.092 65.222 63.200 -0.117 0.000 1.048 133 S HN 0.663 nan 8.310 nan 0.000 0.483 134 Q N 0.819 120.511 119.800 -0.180 0.000 2.281 134 Q HA 0.502 4.865 4.340 0.039 0.000 0.263 134 Q C -0.263 175.865 176.000 0.214 0.000 0.989 134 Q CA -0.600 55.164 55.803 -0.065 0.000 0.852 134 Q CB 1.535 30.226 28.738 -0.079 0.000 1.337 134 Q HN 0.938 nan 8.270 nan 0.000 0.418 135 G N 1.227 110.226 108.800 0.330 0.000 2.391 135 G HA2 0.156 4.139 3.960 0.039 0.000 0.234 135 G HA3 0.156 4.139 3.960 0.039 0.000 0.234 135 G C 0.562 175.466 174.900 0.006 0.000 1.284 135 G CA 0.456 45.634 45.100 0.131 0.000 0.873 135 G HN 0.722 nan 8.290 nan 0.000 0.549 136 S N 0.454 116.100 115.700 -0.090 0.000 2.665 136 S HA 0.556 5.049 4.470 0.039 0.000 0.240 136 S C 1.001 175.553 174.600 -0.080 0.000 1.081 136 S CA 0.842 59.010 58.200 -0.055 0.000 0.887 136 S CB 0.149 63.332 63.200 -0.027 0.000 0.805 136 S HN 1.131 nan 8.310 nan 0.000 0.486 137 K N 0.822 121.136 120.400 -0.143 0.000 2.477 137 K HA 0.758 5.101 4.320 0.039 0.000 0.255 137 K C 0.355 176.872 176.600 -0.138 0.000 0.952 137 K CA -0.427 55.793 56.287 -0.111 0.000 0.826 137 K CB 0.608 33.056 32.500 -0.086 0.000 1.331 137 K HN 1.492 nan 8.250 nan 0.000 0.437 138 G N 1.017 109.773 108.800 -0.074 0.000 2.741 138 G HA2 -0.133 3.850 3.960 0.039 0.000 0.222 138 G HA3 -0.133 3.850 3.960 0.039 0.000 0.222 138 G C -1.472 173.418 174.900 -0.017 0.000 1.364 138 G CA 0.122 45.196 45.100 -0.043 0.000 0.866 138 G HN 0.837 nan 8.290 nan 0.000 0.555 139 P HA 0.051 nan 4.420 nan 0.000 0.230 139 P C 1.492 178.842 177.300 0.084 0.000 1.158 139 P CA 1.805 64.950 63.100 0.076 0.000 0.769 139 P CB -0.222 31.557 31.700 0.131 0.000 0.807 140 G N 0.002 108.827 108.800 0.042 0.000 3.088 140 G HA2 -0.078 3.905 3.960 0.039 0.000 0.212 140 G HA3 -0.078 3.905 3.960 0.039 0.000 0.212 140 G C 1.311 176.247 174.900 0.059 0.000 1.173 140 G CA -0.169 44.969 45.100 0.063 0.000 0.779 140 G HN 0.251 nan 8.290 nan 0.000 0.540 141 E N 0.366 120.565 120.200 -0.002 0.000 2.209 141 E HA -0.199 4.174 4.350 0.039 0.000 0.196 141 E C 1.739 178.375 176.600 0.060 0.000 0.993 141 E CA 1.124 57.524 56.400 -0.000 0.000 0.819 141 E CB 0.070 29.763 29.700 -0.011 0.000 0.745 141 E HN 0.364 nan 8.360 nan 0.000 0.477 142 D N -0.691 119.761 120.400 0.087 0.000 2.224 142 D HA -0.116 4.547 4.640 0.039 0.000 0.205 142 D C 0.166 176.532 176.300 0.110 0.000 0.965 142 D CA 0.087 54.136 54.000 0.081 0.000 0.852 142 D CB -0.062 40.782 40.800 0.073 0.000 0.947 142 D HN 0.070 nan 8.370 nan 0.000 0.494 143 F N 1.349 121.315 119.950 0.026 0.000 2.563 143 F HA 0.299 4.847 4.527 0.035 0.000 0.363 143 F C 0.088 175.889 175.800 0.001 0.000 1.123 143 F CA 0.143 58.148 58.000 0.009 0.000 1.307 143 F CB 0.415 39.449 39.000 0.057 0.000 1.115 143 F HN -0.260 nan 8.300 nan 0.000 0.592 144 R N 6.492 126.460 120.500 -0.887 0.000 2.604 144 R HA 0.609 4.972 4.340 0.039 0.000 0.281 144 R C -1.478 174.337 176.300 -0.810 0.000 1.020 144 R CA -0.998 54.711 56.100 -0.653 0.000 0.899 144 R CB 2.205 32.419 30.300 -0.142 0.000 1.205 144 R HN 0.854 nan 8.270 nan 0.000 0.450 145 M N 1.754 120.982 119.600 -0.619 0.000 2.365 145 M HA 0.584 5.087 4.480 0.039 0.000 0.288 145 M C -1.922 174.249 176.300 -0.215 0.000 1.152 145 M CA -0.421 54.577 55.300 -0.505 0.000 0.948 145 M CB 2.293 34.590 32.600 -0.505 0.000 1.729 145 M HN 0.790 nan 8.290 nan 0.000 0.487 146 A N 2.713 125.422 122.820 -0.185 0.000 2.317 146 A HA 0.905 5.248 4.320 0.039 0.000 0.327 146 A C -0.842 176.893 177.584 0.252 0.000 1.178 146 A CA -0.437 51.727 52.037 0.212 0.000 0.817 146 A CB 1.273 20.408 19.000 0.225 0.000 1.189 146 A HN 0.743 nan 8.150 nan 0.000 0.489 147 T N 2.138 116.865 114.554 0.288 0.000 2.861 147 T HA 0.493 4.866 4.350 0.039 0.000 0.287 147 T C -0.981 173.675 174.700 -0.073 0.000 1.003 147 T CA -0.331 61.798 62.100 0.049 0.000 0.977 147 T CB 1.279 70.070 68.868 -0.127 0.000 0.996 147 T HN 0.598 nan 8.240 nan 0.000 0.448 148 L N 3.840 124.786 121.223 -0.461 0.000 2.272 148 L HA 0.577 4.940 4.340 0.039 0.000 0.289 148 L C -1.632 175.249 176.870 0.018 0.000 1.032 148 L CA -0.544 54.014 54.840 -0.469 0.000 0.810 148 L CB 0.120 41.534 42.059 -1.075 0.000 1.205 148 L HN 0.527 nan 8.230 nan 0.000 0.422 149 Y N 3.067 123.295 120.300 -0.120 0.000 2.360 149 Y HA 0.648 5.220 4.550 0.037 0.000 0.337 149 Y C 0.288 176.339 175.900 0.252 0.000 1.039 149 Y CA -0.948 57.140 58.100 -0.019 0.000 1.109 149 Y CB 2.053 40.282 38.460 -0.385 0.000 1.201 149 Y HN 0.667 nan 8.280 nan 0.000 0.458 150 S N 3.330 119.337 115.700 0.511 0.000 2.542 150 S HA 0.488 4.981 4.470 0.039 0.000 0.293 150 S C 0.686 175.583 174.600 0.495 0.000 1.089 150 S CA -0.805 57.696 58.200 0.501 0.000 0.961 150 S CB 1.191 64.577 63.200 0.311 0.000 1.062 150 S HN 0.690 nan 8.310 nan 0.000 0.483 151 R N 1.316 121.986 120.500 0.283 0.000 2.189 151 R HA 0.059 4.422 4.340 0.039 0.000 0.218 151 R C 1.046 177.483 176.300 0.229 0.000 1.074 151 R CA 1.020 57.120 56.100 -0.000 0.000 0.991 151 R CB -0.774 29.405 30.300 -0.201 0.000 0.883 151 R HN 0.855 nan 8.270 nan 0.000 0.457 152 T N -3.351 111.346 114.554 0.238 0.000 2.950 152 T HA 0.266 4.639 4.350 0.039 0.000 0.288 152 T C 0.870 175.512 174.700 -0.098 0.000 1.035 152 T CA -0.769 61.395 62.100 0.107 0.000 1.028 152 T CB 2.085 70.961 68.868 0.013 0.000 1.109 152 T HN -0.054 nan 8.240 nan 0.000 0.514 153 Q N 0.395 119.893 119.800 -0.504 0.000 2.435 153 Q HA 0.087 4.451 4.340 0.039 0.000 0.207 153 Q C 0.543 176.400 176.000 -0.237 0.000 0.956 153 Q CA 0.800 56.238 55.803 -0.608 0.000 0.917 153 Q CB 0.116 28.416 28.738 -0.729 0.000 0.997 153 Q HN 0.879 nan 8.270 nan 0.000 0.497 154 T N -0.223 114.247 114.554 -0.141 0.000 3.149 154 T HA 0.366 4.739 4.350 0.039 0.000 0.373 154 T C -2.608 172.075 174.700 -0.028 0.000 1.364 154 T CA -2.068 59.987 62.100 -0.075 0.000 1.110 154 T CB 0.851 69.677 68.868 -0.071 0.000 1.127 154 T HN -0.127 nan 8.240 nan 0.000 0.576 155 P HA 0.167 nan 4.420 nan 0.000 0.268 155 P C 0.306 177.598 177.300 -0.013 0.000 1.204 155 P CA -0.416 62.697 63.100 0.023 0.000 0.768 155 P CB 0.750 32.480 31.700 0.050 0.000 0.842 156 R N 1.916 122.415 120.500 -0.001 0.000 2.641 156 R HA 0.408 4.771 4.340 0.039 0.000 0.269 156 R C 1.140 177.415 176.300 -0.041 0.000 1.074 156 R CA -0.280 55.808 56.100 -0.019 0.000 1.133 156 R CB -0.067 30.232 30.300 -0.002 0.000 1.029 156 R HN 0.368 nan 8.270 nan 0.000 0.488 157 A N 2.244 125.032 122.820 -0.054 0.000 1.948 157 A HA -0.246 4.098 4.320 0.039 0.000 0.220 157 A C 1.853 179.408 177.584 -0.048 0.000 1.177 157 A CA 1.922 53.916 52.037 -0.071 0.000 0.636 157 A CB -0.545 18.421 19.000 -0.058 0.000 0.815 157 A HN 0.932 nan 8.150 nan 0.000 0.449 158 E N -0.785 119.396 120.200 -0.031 0.000 2.110 158 E HA -0.145 4.228 4.350 0.039 0.000 0.193 158 E C 1.850 178.432 176.600 -0.031 0.000 0.988 158 E CA 1.131 57.516 56.400 -0.025 0.000 0.804 158 E CB -0.264 29.423 29.700 -0.023 0.000 0.745 158 E HN 0.523 nan 8.360 nan 0.000 0.458 159 L N 1.052 122.254 121.223 -0.036 0.000 2.109 159 L HA -0.098 4.265 4.340 0.039 0.000 0.207 159 L C 1.543 178.466 176.870 0.088 0.000 1.086 159 L CA 1.731 56.549 54.840 -0.037 0.000 0.760 159 L CB -0.063 41.984 42.059 -0.020 0.000 0.910 159 L HN -0.069 nan 8.230 nan 0.000 0.437 160 K N -0.454 119.982 120.400 0.059 0.000 2.097 160 K HA -0.162 4.181 4.320 0.039 0.000 0.205 160 K C 1.927 178.665 176.600 0.230 0.000 1.050 160 K CA 1.697 58.048 56.287 0.107 0.000 0.938 160 K CB -0.147 32.110 32.500 -0.405 0.000 0.718 160 K HN 0.450 nan 8.250 nan 0.000 0.442 161 E N 1.078 121.334 120.200 0.093 0.000 2.077 161 E HA -0.193 4.180 4.350 0.039 0.000 0.193 161 E C 2.026 178.699 176.600 0.122 0.000 0.989 161 E CA 1.060 57.518 56.400 0.097 0.000 0.800 161 E CB 0.041 29.762 29.700 0.035 0.000 0.746 161 E HN 0.204 nan 8.360 nan 0.000 0.452 162 K N 0.446 120.905 120.400 0.098 0.000 2.032 162 K HA -0.203 4.140 4.320 0.039 0.000 0.209 162 K C 2.001 178.727 176.600 0.209 0.000 1.048 162 K CA 1.309 57.645 56.287 0.082 0.000 0.927 162 K CB -0.207 32.255 32.500 -0.063 0.000 0.712 162 K HN 0.052 nan 8.250 nan 0.000 0.441 163 F N 1.827 121.862 119.950 0.143 0.000 2.146 163 F HA -0.154 4.395 4.527 0.037 0.000 0.298 163 F C 2.064 178.009 175.800 0.242 0.000 1.096 163 F CA 1.787 59.925 58.000 0.230 0.000 1.275 163 F CB -0.635 38.510 39.000 0.242 0.000 1.008 163 F HN 0.022 nan 8.300 nan 0.000 0.480 164 T N 0.405 115.076 114.554 0.194 0.000 2.746 164 T HA -0.170 4.203 4.350 0.039 0.000 0.267 164 T C 2.209 176.895 174.700 -0.023 0.000 1.039 164 T CA 1.453 63.580 62.100 0.046 0.000 1.142 164 T CB -0.771 68.207 68.868 0.183 0.000 0.866 164 T HN 0.343 nan 8.240 nan 0.000 0.444 165 A N 0.814 123.661 122.820 0.046 0.000 1.930 165 A HA 0.040 4.383 4.320 0.039 0.000 0.217 165 A C 1.987 179.587 177.584 0.026 0.000 1.175 165 A CA 1.102 53.157 52.037 0.030 0.000 0.627 165 A CB -0.829 18.204 19.000 0.055 0.000 0.815 165 A HN 0.498 nan 8.150 nan 0.000 0.443 166 F N 0.632 120.524 119.950 -0.097 0.000 2.113 166 F HA -0.212 4.337 4.527 0.036 0.000 0.297 166 F C 2.385 178.094 175.800 -0.152 0.000 1.103 166 F CA 1.587 59.526 58.000 -0.102 0.000 1.248 166 F CB -0.825 38.152 39.000 -0.039 0.000 0.999 166 F HN 0.288 nan 8.300 nan 0.000 0.475 167 C N 0.964 119.992 119.300 -0.452 0.000 2.413 167 C HA -0.187 4.296 4.460 0.039 0.000 0.276 167 C C 2.757 177.620 174.990 -0.211 0.000 1.236 167 C CA 1.494 60.268 59.018 -0.407 0.000 1.735 167 C CB -1.280 26.171 27.740 -0.482 0.000 2.031 167 C HN 0.546 nan 8.230 nan 0.000 0.474 168 K N 1.127 121.419 120.400 -0.180 0.000 2.063 168 K HA -0.175 4.169 4.320 0.039 0.000 0.208 168 K C 2.107 178.598 176.600 -0.182 0.000 1.048 168 K CA 1.703 57.909 56.287 -0.135 0.000 0.928 168 K CB -0.324 32.125 32.500 -0.085 0.000 0.713 168 K HN 0.431 nan 8.250 nan 0.000 0.442 169 A N 0.570 123.266 122.820 -0.208 0.000 1.978 169 A HA -0.160 4.184 4.320 0.039 0.000 0.220 169 A C 1.762 179.149 177.584 -0.327 0.000 1.170 169 A CA 1.311 53.215 52.037 -0.223 0.000 0.636 169 A CB -0.288 18.608 19.000 -0.172 0.000 0.810 169 A HN 0.355 nan 8.150 nan 0.000 0.448 170 Q N -1.343 118.184 119.800 -0.455 0.000 2.365 170 Q HA 0.178 4.541 4.340 0.039 0.000 0.203 170 Q C 1.125 176.745 176.000 -0.634 0.000 0.929 170 Q CA 0.710 56.168 55.803 -0.574 0.000 0.948 170 Q CB 0.030 28.378 28.738 -0.650 0.000 1.043 170 Q HN 0.976 nan 8.270 nan 0.000 0.505 171 G N 0.733 109.262 108.800 -0.451 0.000 2.143 171 G HA2 -0.260 3.723 3.960 0.039 0.000 0.249 171 G HA3 -0.260 3.723 3.960 0.039 0.000 0.249 171 G C -0.258 174.383 174.900 -0.432 0.000 0.981 171 G CA -0.254 44.602 45.100 -0.407 0.000 0.665 171 G HN 0.249 nan 8.290 nan 0.000 0.528 172 F N 2.307 122.135 119.950 -0.203 0.000 2.427 172 F HA 0.529 5.083 4.527 0.044 0.000 0.352 172 F C 1.483 177.189 175.800 -0.156 0.000 1.100 172 F CA 0.135 58.025 58.000 -0.183 0.000 1.191 172 F CB 1.059 39.924 39.000 -0.225 0.000 1.128 172 F HN 0.166 nan 8.300 nan 0.000 0.533 173 T N -1.814 112.781 114.554 0.068 0.000 2.874 173 T HA 0.126 4.499 4.350 0.039 0.000 0.281 173 T C 1.090 175.795 174.700 0.009 0.000 0.994 173 T CA -0.367 61.740 62.100 0.012 0.000 1.015 173 T CB 1.565 70.433 68.868 -0.000 0.000 1.028 173 T HN 0.564 nan 8.240 nan 0.000 0.523 174 E N 0.847 121.046 120.200 -0.002 0.000 2.171 174 E HA -0.196 4.177 4.350 0.039 0.000 0.197 174 E C 2.313 178.914 176.600 0.002 0.000 0.997 174 E CA 2.256 58.658 56.400 0.002 0.000 0.810 174 E CB -1.306 28.402 29.700 0.014 0.000 0.738 174 E HN 0.922 nan 8.360 nan 0.000 0.467 175 D N -0.877 119.525 120.400 0.003 0.000 2.219 175 D HA -0.134 4.529 4.640 0.039 0.000 0.205 175 D C 1.995 178.287 176.300 -0.013 0.000 0.970 175 D CA 1.769 55.770 54.000 0.002 0.000 0.851 175 D CB -1.086 39.718 40.800 0.005 0.000 0.943 175 D HN 0.638 nan 8.370 nan 0.000 0.488 176 T N -2.457 112.082 114.554 -0.025 0.000 3.129 176 T HA 0.318 4.692 4.350 0.039 0.000 0.251 176 T C 0.727 175.346 174.700 -0.134 0.000 1.117 176 T CA -0.295 61.767 62.100 -0.064 0.000 1.034 176 T CB -0.445 68.404 68.868 -0.032 0.000 0.968 176 T HN 0.428 nan 8.240 nan 0.000 0.526 177 I N 2.189 122.689 120.570 -0.118 0.000 2.342 177 I HA 0.415 4.608 4.170 0.039 0.000 0.291 177 I C -0.728 175.306 176.117 -0.138 0.000 1.010 177 I CA -0.912 60.282 61.300 -0.177 0.000 1.308 177 I CB 1.554 39.446 38.000 -0.180 0.000 1.400 177 I HN -0.052 nan 8.210 nan 0.000 0.488 178 V N 7.208 127.013 119.914 -0.181 0.000 2.483 178 V HA 0.368 4.511 4.120 0.039 0.000 0.297 178 V C -0.480 175.483 176.094 -0.220 0.000 1.027 178 V CA -0.610 61.622 62.300 -0.113 0.000 0.855 178 V CB 1.562 33.349 31.823 -0.059 0.000 0.995 178 V HN 0.344 nan 8.190 nan 0.000 0.424 179 F N 4.691 124.690 119.950 0.081 0.000 2.411 179 F HA 0.509 5.055 4.527 0.031 0.000 0.350 179 F C 0.349 176.167 175.800 0.030 0.000 1.114 179 F CA -0.496 57.538 58.000 0.057 0.000 1.135 179 F CB 1.071 40.107 39.000 0.061 0.000 1.120 179 F HN 0.219 nan 8.300 nan 0.000 0.495 180 L N 6.577 127.901 121.223 0.168 0.000 2.260 180 L HA 0.343 4.706 4.340 0.039 0.000 0.289 180 L C -2.098 174.830 176.870 0.096 0.000 1.057 180 L CA -2.015 52.886 54.840 0.101 0.000 0.811 180 L CB 0.506 42.604 42.059 0.065 0.000 1.184 180 L HN 0.349 nan 8.230 nan 0.000 0.429 181 P HA 0.008 nan 4.420 nan 0.000 0.276 181 P C -0.812 176.503 177.300 0.025 0.000 1.230 181 P CA -0.483 62.645 63.100 0.047 0.000 0.776 181 P CB 0.825 32.550 31.700 0.042 0.000 0.888 182 Q N 2.640 122.436 119.800 -0.006 0.000 2.263 182 Q HA 0.051 4.415 4.340 0.039 0.000 0.289 182 Q C -0.279 175.713 176.000 -0.014 0.000 1.061 182 Q CA 0.480 56.261 55.803 -0.037 0.000 0.927 182 Q CB -0.291 28.396 28.738 -0.086 0.000 1.154 182 Q HN 0.545 nan 8.270 nan 0.000 0.378 183 T N 0.000 114.554 114.554 -0.000 0.000 3.816 183 T HA 0.000 4.373 4.350 0.039 0.000 0.228 183 T CA 0.000 62.111 62.100 0.018 0.000 1.349 183 T CB 0.000 68.872 68.868 0.006 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658