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 3e24_1_B DATA FIRST_RESID 35 DATA SEQUENCE PHYLFIGCSD SRVPAEKLTN LEPGELFVHR NVANQVIHTD FNCLSVVQYA DATA SEQUENCE VDVLKIEHII ICGHTNCGGI HAAMADKDLG LINNWLLHIR DIWFKHGHLL DATA SEQUENCE GKLSPEKRAD MLTKINVAEQ VYNLGRTSIV KSAWERGQKL SLHGWVYDVN DATA SEQUENCE DGFLVDQGVM ATSRETLEIS YRNAIARLSI LD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 35 P C 0.000 177.122 177.300 -0.297 0.000 1.155 35 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 35 P CB 0.000 31.742 31.700 0.070 0.000 0.726 36 H N -1.185 117.978 119.070 0.155 0.000 3.046 36 H HA 0.316 4.872 4.556 -0.000 0.000 0.262 36 H C -0.427 174.838 175.328 -0.105 0.000 1.044 36 H CA 0.352 56.409 56.048 0.015 0.000 1.209 36 H CB 0.383 30.140 29.762 -0.008 0.000 1.507 36 H HN 0.251 nan 8.280 nan 0.000 0.507 37 Y N 0.517 120.959 120.300 0.236 0.000 2.409 37 Y HA 0.347 4.896 4.550 -0.000 0.000 0.343 37 Y C -0.810 175.230 175.900 0.233 0.000 0.973 37 Y CA -1.430 56.810 58.100 0.233 0.000 1.064 37 Y CB 1.975 40.553 38.460 0.196 0.000 1.207 37 Y HN -0.072 nan 8.280 nan 0.000 0.452 38 L N 4.562 125.994 121.223 0.349 0.000 2.275 38 L HA 0.511 4.851 4.340 -0.000 0.000 0.288 38 L C -1.580 175.476 176.870 0.310 0.000 1.046 38 L CA -0.567 54.479 54.840 0.344 0.000 0.805 38 L CB 0.353 42.571 42.059 0.266 0.000 1.193 38 L HN 0.570 nan 8.230 nan 0.000 0.426 39 F N 6.321 126.354 119.950 0.139 0.000 2.402 39 F HA 0.620 5.147 4.527 -0.000 0.000 0.355 39 F C -0.702 175.141 175.800 0.072 0.000 1.123 39 F CA -0.628 57.405 58.000 0.056 0.000 1.021 39 F CB 0.915 39.930 39.000 0.025 0.000 1.160 39 F HN 0.367 nan 8.300 nan 0.000 0.451 40 I N 6.467 126.880 120.570 -0.262 0.000 2.328 40 I HA 0.534 4.704 4.170 -0.000 0.000 0.287 40 I C 0.383 176.306 176.117 -0.324 0.000 1.012 40 I CA -0.250 60.987 61.300 -0.105 0.000 1.195 40 I CB 0.980 38.978 38.000 -0.004 0.000 1.350 40 I HN 0.738 nan 8.210 nan 0.000 0.464 41 G N 4.263 113.020 108.800 -0.071 0.000 3.015 41 G HA2 0.471 4.431 3.960 -0.000 0.000 0.281 41 G HA3 0.471 4.431 3.960 -0.000 0.000 0.281 41 G C -1.591 173.375 174.900 0.110 0.000 1.386 41 G CA -0.476 44.644 45.100 0.033 0.000 0.959 41 G HN 0.567 nan 8.290 nan 0.000 0.522 42 C N -0.179 119.206 119.300 0.142 0.000 2.365 42 C HA 0.587 5.046 4.460 -0.000 0.000 0.351 42 C C 2.119 177.151 174.990 0.071 0.000 1.240 42 C CA -0.146 58.950 59.018 0.129 0.000 2.062 42 C CB 0.786 28.663 27.740 0.228 0.000 2.387 42 C HN 0.681 nan 8.230 nan 0.000 0.537 43 S N 2.215 117.942 115.700 0.046 0.000 2.419 43 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 43 S C 1.119 175.733 174.600 0.023 0.000 1.016 43 S CA 2.019 60.221 58.200 0.004 0.000 0.974 43 S CB -0.269 62.912 63.200 -0.032 0.000 0.786 43 S HN 0.988 nan 8.310 nan 0.000 0.492 44 D N 0.408 120.851 120.400 0.071 0.000 2.340 44 D HA 0.166 4.806 4.640 -0.000 0.000 0.217 44 D C 0.483 176.813 176.300 0.051 0.000 1.081 44 D CA -0.128 53.924 54.000 0.087 0.000 0.842 44 D CB -0.112 40.768 40.800 0.133 0.000 0.934 44 D HN 0.099 nan 8.370 nan 0.000 0.511 45 S N 0.646 116.284 115.700 -0.103 0.000 2.562 45 S HA 0.110 4.580 4.470 -0.000 0.000 0.281 45 S C 1.226 175.787 174.600 -0.065 0.000 1.333 45 S CA -0.682 57.316 58.200 -0.336 0.000 1.052 45 S CB 0.568 63.611 63.200 -0.262 0.000 0.884 45 S HN 0.384 nan 8.310 nan 0.000 0.506 46 R N 2.772 123.279 120.500 0.012 0.000 2.437 46 R HA 0.232 4.572 4.340 -0.000 0.000 0.257 46 R C -0.672 175.620 176.300 -0.014 0.000 0.927 46 R CA -0.041 56.074 56.100 0.024 0.000 1.078 46 R CB -0.729 29.605 30.300 0.058 0.000 1.161 46 R HN 0.405 nan 8.270 nan 0.000 0.529 47 V N 3.607 123.488 119.914 -0.055 0.000 2.398 47 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 47 V C -2.279 173.705 176.094 -0.182 0.000 1.026 47 V CA -2.232 59.953 62.300 -0.192 0.000 0.868 47 V CB 1.761 33.294 31.823 -0.482 0.000 0.982 47 V HN 0.045 nan 8.190 nan 0.000 0.443 48 P HA 0.183 nan 4.420 nan 0.000 0.269 48 P C 0.723 177.839 177.300 -0.307 0.000 1.209 48 P CA -0.084 62.898 63.100 -0.197 0.000 0.776 48 P CB 0.872 32.478 31.700 -0.155 0.000 0.876 49 A N 2.659 125.193 122.820 -0.477 0.000 1.940 49 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 49 A C 1.857 179.152 177.584 -0.481 0.000 1.176 49 A CA 1.685 53.204 52.037 -0.863 0.000 0.631 49 A CB -1.018 17.102 19.000 -1.467 0.000 0.814 49 A HN 0.559 nan 8.150 nan 0.000 0.446 50 E N -0.332 119.680 120.200 -0.314 0.000 2.110 50 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 50 E C 1.997 178.501 176.600 -0.160 0.000 0.988 50 E CA 1.587 57.868 56.400 -0.198 0.000 0.804 50 E CB -0.143 29.474 29.700 -0.139 0.000 0.745 50 E HN 0.697 nan 8.360 nan 0.000 0.458 51 K N 0.071 120.370 120.400 -0.167 0.000 2.116 51 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 51 K C 1.879 178.399 176.600 -0.134 0.000 1.052 51 K CA 0.515 56.719 56.287 -0.138 0.000 0.952 51 K CB 0.032 32.448 32.500 -0.140 0.000 0.729 51 K HN 0.050 nan 8.250 nan 0.000 0.446 52 L N 0.488 121.616 121.223 -0.158 0.000 1.994 52 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 52 L C 2.538 179.411 176.870 0.005 0.000 1.071 52 L CA 1.952 56.743 54.840 -0.081 0.000 0.745 52 L CB -0.735 41.320 42.059 -0.006 0.000 0.892 52 L HN 0.418 nan 8.230 nan 0.000 0.431 53 T N -3.959 110.596 114.554 0.001 0.000 2.995 53 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 53 T C 1.193 175.855 174.700 -0.064 0.000 1.091 53 T CA 0.659 62.769 62.100 0.016 0.000 1.128 53 T CB -0.296 68.518 68.868 -0.091 0.000 0.891 53 T HN 0.341 nan 8.240 nan 0.000 0.492 54 N N 0.745 119.396 118.700 -0.081 0.000 2.721 54 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 54 N C -0.694 174.769 175.510 -0.078 0.000 1.072 54 N CA 0.374 53.379 53.050 -0.076 0.000 0.710 54 N CB -1.983 36.467 38.487 -0.061 0.000 0.993 54 N HN 0.673 nan 8.380 nan 0.000 0.547 55 L N -0.151 121.013 121.223 -0.099 0.000 2.304 55 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 55 L C 0.971 177.809 176.870 -0.054 0.000 1.010 55 L CA -1.055 53.731 54.840 -0.090 0.000 0.813 55 L CB 0.834 42.798 42.059 -0.159 0.000 1.315 55 L HN 0.095 nan 8.230 nan 0.000 0.445 56 E N 1.858 122.048 120.200 -0.017 0.000 2.437 56 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 56 E C -2.220 174.383 176.600 0.004 0.000 1.030 56 E CA -1.217 55.185 56.400 0.004 0.000 0.934 56 E CB 0.234 29.955 29.700 0.036 0.000 0.943 56 E HN 0.229 nan 8.360 nan 0.000 0.444 57 P HA 0.027 nan 4.420 nan 0.000 0.269 57 P C 0.313 177.635 177.300 0.036 0.000 1.263 57 P CA 0.428 63.532 63.100 0.007 0.000 0.813 57 P CB 0.807 32.505 31.700 -0.003 0.000 0.868 58 G N 3.898 112.734 108.800 0.060 0.000 3.345 58 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.199 58 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.199 58 G C 0.934 175.913 174.900 0.132 0.000 1.057 58 G CA -0.330 44.823 45.100 0.088 0.000 0.865 58 G HN 0.407 nan 8.290 nan 0.000 0.449 59 E N 0.264 120.556 120.200 0.153 0.000 2.216 59 E HA 0.156 4.506 4.350 -0.000 0.000 0.192 59 E C 0.784 177.554 176.600 0.283 0.000 0.988 59 E CA 0.460 57.016 56.400 0.260 0.000 0.834 59 E CB 0.231 30.077 29.700 0.245 0.000 0.772 59 E HN 0.493 nan 8.360 nan 0.000 0.479 60 L N 1.261 122.596 121.223 0.186 0.000 2.272 60 L HA 0.257 4.597 4.340 -0.000 0.000 0.289 60 L C -0.266 176.763 176.870 0.266 0.000 1.032 60 L CA -0.684 54.279 54.840 0.205 0.000 0.810 60 L CB 0.743 42.833 42.059 0.051 0.000 1.205 60 L HN -0.141 nan 8.230 nan 0.000 0.422 61 F N 4.325 124.363 119.950 0.146 0.000 2.404 61 F HA 0.560 5.087 4.527 -0.000 0.000 0.345 61 F C -0.282 175.626 175.800 0.181 0.000 1.110 61 F CA -0.488 57.596 58.000 0.140 0.000 1.130 61 F CB 1.193 40.271 39.000 0.129 0.000 1.129 61 F HN 0.016 nan 8.300 nan 0.000 0.500 62 V N 5.734 125.526 119.914 -0.203 0.000 2.531 62 V HA 0.279 4.399 4.120 -0.000 0.000 0.301 62 V C -1.161 174.898 176.094 -0.058 0.000 1.034 62 V CA -0.795 61.496 62.300 -0.014 0.000 0.865 62 V CB 1.612 33.435 31.823 -0.000 0.000 0.995 62 V HN 0.767 nan 8.190 nan 0.000 0.424 63 H N 4.500 123.568 119.070 -0.004 0.000 2.495 63 H HA 0.771 5.327 4.556 -0.000 0.000 0.348 63 H C -0.512 174.854 175.328 0.063 0.000 1.113 63 H CA -0.621 55.424 56.048 -0.004 0.000 1.195 63 H CB 1.332 31.102 29.762 0.013 0.000 1.521 63 H HN 0.593 nan 8.280 nan 0.000 0.509 64 R N 3.473 123.661 120.500 -0.520 0.000 2.574 64 R HA 0.327 4.667 4.340 -0.000 0.000 0.288 64 R C -1.091 174.941 176.300 -0.445 0.000 1.004 64 R CA -0.978 54.935 56.100 -0.312 0.000 0.895 64 R CB 1.369 31.603 30.300 -0.110 0.000 1.191 64 R HN 0.899 nan 8.270 nan 0.000 0.444 65 N N -0.839 117.751 118.700 -0.184 0.000 2.902 65 N HA 0.270 5.010 4.740 -0.000 0.000 0.268 65 N C -1.256 174.306 175.510 0.086 0.000 1.450 65 N CA -0.875 52.139 53.050 -0.059 0.000 0.819 65 N CB 0.971 39.559 38.487 0.167 0.000 1.540 65 N HN 0.104 nan 8.380 nan 0.000 0.545 66 V N 0.495 120.470 119.914 0.101 0.000 2.470 66 V HA 0.461 4.581 4.120 -0.000 0.000 0.276 66 V C 0.985 177.309 176.094 0.385 0.000 1.040 66 V CA 0.478 62.893 62.300 0.191 0.000 1.008 66 V CB -0.414 31.457 31.823 0.080 0.000 0.990 66 V HN 1.195 nan 8.190 nan 0.000 0.477 67 A N 5.492 128.454 122.820 0.238 0.000 2.872 67 A HA -0.203 4.117 4.320 -0.000 0.000 0.273 67 A C 0.934 178.622 177.584 0.172 0.000 1.442 67 A CA 0.698 52.844 52.037 0.182 0.000 0.801 67 A CB -2.132 16.959 19.000 0.152 0.000 1.031 67 A HN 1.967 nan 8.150 nan 0.000 0.582 68 N N -1.713 117.100 118.700 0.189 0.000 2.686 68 N HA -0.241 4.499 4.740 -0.000 0.000 0.261 68 N C -0.265 175.316 175.510 0.118 0.000 1.001 68 N CA 1.595 54.733 53.050 0.147 0.000 0.764 68 N CB -1.399 37.144 38.487 0.093 0.000 0.898 68 N HN 0.916 nan 8.380 nan 0.000 0.544 69 Q N -0.041 119.854 119.800 0.158 0.000 2.222 69 Q HA 0.533 4.873 4.340 -0.000 0.000 0.252 69 Q C -0.069 175.930 176.000 -0.002 0.000 0.926 69 Q CA -0.802 55.008 55.803 0.012 0.000 0.899 69 Q CB 2.197 30.838 28.738 -0.162 0.000 1.250 69 Q HN 0.231 nan 8.270 nan 0.000 0.441 70 V N 3.971 123.821 119.914 -0.106 0.000 2.250 70 V HA 0.294 4.414 4.120 -0.000 0.000 0.268 70 V C -0.127 175.794 176.094 -0.288 0.000 1.043 70 V CA -0.324 61.892 62.300 -0.140 0.000 0.814 70 V CB 0.282 32.044 31.823 -0.102 0.000 1.072 70 V HN 0.647 nan 8.190 nan 0.000 0.451 71 I N 3.901 124.250 120.570 -0.368 0.000 2.441 71 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 71 I C 1.723 177.626 176.117 -0.356 0.000 1.049 71 I CA -0.440 60.514 61.300 -0.577 0.000 1.381 71 I CB 1.012 38.566 38.000 -0.743 0.000 1.409 71 I HN 0.603 nan 8.210 nan 0.000 0.523 72 H N 3.442 122.373 119.070 -0.232 0.000 2.394 72 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 72 H C 1.583 176.834 175.328 -0.129 0.000 1.113 72 H CA 2.062 58.013 56.048 -0.160 0.000 1.277 72 H CB -0.387 29.299 29.762 -0.127 0.000 1.370 72 H HN 0.655 nan 8.280 nan 0.000 0.506 73 T N -1.583 112.976 114.554 0.008 0.000 3.228 73 T HA 0.086 4.436 4.350 -0.000 0.000 0.278 73 T C 0.106 174.835 174.700 0.048 0.000 1.014 73 T CA -0.412 61.703 62.100 0.025 0.000 0.904 73 T CB 0.112 69.018 68.868 0.064 0.000 1.110 73 T HN 0.004 nan 8.240 nan 0.000 0.541 74 D N 0.804 121.213 120.400 0.016 0.000 2.365 74 D HA 0.243 4.883 4.640 -0.000 0.000 0.237 74 D C 0.490 176.854 176.300 0.107 0.000 1.190 74 D CA -1.122 52.944 54.000 0.109 0.000 0.867 74 D CB 0.113 40.982 40.800 0.114 0.000 1.050 74 D HN 0.156 nan 8.370 nan 0.000 0.491 75 F N 3.631 123.611 119.950 0.051 0.000 2.186 75 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 75 F C 2.089 177.900 175.800 0.018 0.000 1.090 75 F CA 0.840 58.857 58.000 0.027 0.000 1.307 75 F CB 0.053 39.071 39.000 0.029 0.000 1.019 75 F HN 0.423 nan 8.300 nan 0.000 0.489 76 N N 0.218 119.081 118.700 0.271 0.000 2.013 76 N HA -0.264 4.476 4.740 -0.000 0.000 0.195 76 N C 2.233 177.747 175.510 0.006 0.000 1.051 76 N CA 1.959 55.114 53.050 0.175 0.000 0.851 76 N CB -1.118 37.490 38.487 0.202 0.000 1.044 76 N HN 0.421 nan 8.380 nan 0.000 0.422 77 C N 0.267 119.506 119.300 -0.101 0.000 2.429 77 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 77 C C 2.917 177.787 174.990 -0.201 0.000 1.262 77 C CA 0.337 59.129 59.018 -0.376 0.000 1.733 77 C CB -1.472 26.103 27.740 -0.276 0.000 2.010 77 C HN 0.527 nan 8.230 nan 0.000 0.483 78 L N 1.721 122.863 121.223 -0.135 0.000 2.046 78 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 78 L C 2.940 179.728 176.870 -0.136 0.000 1.077 78 L CA 2.613 57.358 54.840 -0.158 0.000 0.747 78 L CB -0.505 41.422 42.059 -0.221 0.000 0.896 78 L HN 0.596 nan 8.230 nan 0.000 0.432 79 S N -2.374 113.264 115.700 -0.103 0.000 2.406 79 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 79 S C 1.963 176.612 174.600 0.082 0.000 1.020 79 S CA 1.007 59.198 58.200 -0.016 0.000 0.965 79 S CB -0.955 62.297 63.200 0.087 0.000 0.798 79 S HN 0.190 nan 8.310 nan 0.000 0.488 80 V N 2.004 121.964 119.914 0.077 0.000 2.287 80 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 80 V C 2.681 178.899 176.094 0.207 0.000 1.053 80 V CA 1.880 64.301 62.300 0.202 0.000 1.027 80 V CB -0.917 30.945 31.823 0.064 0.000 0.646 80 V HN 0.467 nan 8.190 nan 0.000 0.447 81 V N -0.253 119.692 119.914 0.051 0.000 2.295 81 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 81 V C 2.509 178.600 176.094 -0.005 0.000 1.049 81 V CA 2.272 64.577 62.300 0.008 0.000 1.024 81 V CB -0.718 31.063 31.823 -0.069 0.000 0.648 81 V HN 0.578 nan 8.190 nan 0.000 0.447 82 Q N -0.680 119.114 119.800 -0.010 0.000 2.084 82 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 82 Q C 2.248 178.269 176.000 0.035 0.000 0.978 82 Q CA 2.184 57.975 55.803 -0.020 0.000 0.844 82 Q CB -0.366 28.349 28.738 -0.037 0.000 0.898 82 Q HN 0.731 nan 8.270 nan 0.000 0.426 83 Y N 0.678 120.954 120.300 -0.039 0.000 2.145 83 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 83 Y C 2.186 178.010 175.900 -0.127 0.000 1.145 83 Y CA 1.791 59.858 58.100 -0.055 0.000 1.148 83 Y CB -0.632 37.832 38.460 0.006 0.000 0.981 83 Y HN 0.181 nan 8.280 nan 0.000 0.507 84 A N -0.738 122.008 122.820 -0.123 0.000 1.877 84 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 84 A C 2.337 179.782 177.584 -0.232 0.000 1.186 84 A CA 2.272 54.155 52.037 -0.257 0.000 0.620 84 A CB -1.271 17.728 19.000 -0.002 0.000 0.822 84 A HN 0.324 nan 8.150 nan 0.000 0.443 85 V N 0.115 119.938 119.914 -0.152 0.000 2.346 85 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 85 V C 1.927 177.925 176.094 -0.159 0.000 1.037 85 V CA 2.149 64.357 62.300 -0.153 0.000 1.029 85 V CB -0.628 31.104 31.823 -0.152 0.000 0.663 85 V HN 0.469 nan 8.190 nan 0.000 0.454 86 D N -0.625 119.688 120.400 -0.146 0.000 2.240 86 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 86 D C 1.914 178.125 176.300 -0.147 0.000 0.963 86 D CA 0.844 54.771 54.000 -0.122 0.000 0.863 86 D CB 0.474 41.226 40.800 -0.080 0.000 0.973 86 D HN 0.330 nan 8.370 nan 0.000 0.501 87 V N 0.306 120.079 119.914 -0.233 0.000 2.806 87 V HA 0.064 4.184 4.120 -0.000 0.000 0.239 87 V C 2.219 178.084 176.094 -0.381 0.000 1.113 87 V CA 0.390 62.516 62.300 -0.290 0.000 1.137 87 V CB 0.047 31.665 31.823 -0.342 0.000 0.865 87 V HN 0.080 nan 8.190 nan 0.000 0.482 88 L N -0.167 120.733 121.223 -0.539 0.000 2.492 88 L HA 0.135 4.475 4.340 -0.000 0.000 0.223 88 L C 0.879 177.565 176.870 -0.307 0.000 1.132 88 L CA 0.259 54.814 54.840 -0.475 0.000 0.850 88 L CB -0.292 41.386 42.059 -0.636 0.000 0.966 88 L HN 0.279 nan 8.230 nan 0.000 0.454 89 K N 0.615 120.865 120.400 -0.250 0.000 3.071 89 K HA -0.174 4.146 4.320 -0.000 0.000 0.265 89 K C 0.034 176.539 176.600 -0.158 0.000 1.060 89 K CA 0.701 56.884 56.287 -0.173 0.000 0.767 89 K CB -2.205 30.214 32.500 -0.134 0.000 1.241 89 K HN 0.354 nan 8.250 nan 0.000 0.486 90 I N 0.947 121.410 120.570 -0.177 0.000 2.692 90 I HA -0.097 4.073 4.170 -0.000 0.000 0.284 90 I C 1.570 177.609 176.117 -0.131 0.000 1.159 90 I CA 0.694 61.913 61.300 -0.136 0.000 1.423 90 I CB 0.355 38.292 38.000 -0.105 0.000 1.380 90 I HN 0.158 nan 8.210 nan 0.000 0.580 91 E N 3.783 123.883 120.200 -0.167 0.000 2.526 91 E HA 0.159 4.509 4.350 -0.000 0.000 0.208 91 E C -0.617 175.686 176.600 -0.496 0.000 0.997 91 E CA 0.040 56.262 56.400 -0.297 0.000 0.961 91 E CB 0.521 30.020 29.700 -0.334 0.000 1.030 91 E HN 0.498 nan 8.360 nan 0.000 0.483 92 H N 0.297 119.334 119.070 -0.054 0.000 2.689 92 H HA 0.404 4.960 4.556 -0.000 0.000 0.346 92 H C -0.623 174.769 175.328 0.107 0.000 1.037 92 H CA -0.507 55.580 56.048 0.065 0.000 1.234 92 H CB 1.623 31.378 29.762 -0.012 0.000 1.572 92 H HN -0.046 nan 8.280 nan 0.000 0.524 93 I N 4.749 125.456 120.570 0.229 0.000 2.389 93 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 93 I C -0.054 176.151 176.117 0.147 0.000 0.999 93 I CA -0.597 60.794 61.300 0.152 0.000 1.129 93 I CB 1.679 39.705 38.000 0.043 0.000 1.288 93 I HN 0.303 nan 8.210 nan 0.000 0.444 94 I N 6.979 127.554 120.570 0.008 0.000 2.336 94 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 94 I C -0.179 175.705 176.117 -0.388 0.000 0.991 94 I CA -0.329 60.781 61.300 -0.317 0.000 1.227 94 I CB 1.400 39.000 38.000 -0.667 0.000 1.366 94 I HN 0.364 nan 8.210 nan 0.000 0.466 95 I N 5.894 126.274 120.570 -0.316 0.000 2.321 95 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 95 I C -0.536 175.426 176.117 -0.258 0.000 0.998 95 I CA -0.385 60.754 61.300 -0.269 0.000 1.227 95 I CB 1.490 39.435 38.000 -0.093 0.000 1.368 95 I HN 0.553 nan 8.210 nan 0.000 0.466 96 C N 6.233 125.333 119.300 -0.335 0.000 2.316 96 C HA 0.755 5.215 4.460 -0.000 0.000 0.324 96 C C 0.735 175.787 174.990 0.104 0.000 1.226 96 C CA -0.243 58.742 59.018 -0.055 0.000 1.450 96 C CB -0.334 27.349 27.740 -0.095 0.000 2.123 96 C HN 0.957 nan 8.230 nan 0.000 0.454 97 G N 3.377 112.277 108.800 0.168 0.000 2.535 97 G HA2 0.707 4.667 3.960 -0.000 0.000 0.303 97 G HA3 0.707 4.667 3.960 -0.000 0.000 0.303 97 G C -0.970 174.029 174.900 0.165 0.000 1.237 97 G CA -0.294 44.906 45.100 0.165 0.000 0.986 97 G HN 1.039 nan 8.290 nan 0.000 0.494 98 H N -3.205 115.756 119.070 -0.183 0.000 3.037 98 H HA 0.656 5.212 4.556 -0.000 0.000 0.355 98 H C -0.021 175.120 175.328 -0.312 0.000 1.263 98 H CA -0.577 55.183 56.048 -0.481 0.000 1.129 98 H CB 1.137 30.320 29.762 -0.966 0.000 1.861 98 H HN 0.683 nan 8.280 nan 0.000 0.546 99 T N -0.525 113.819 114.554 -0.349 0.000 2.788 99 T HA 0.134 4.484 4.350 -0.000 0.000 0.287 99 T C 0.603 175.119 174.700 -0.307 0.000 1.007 99 T CA -0.129 61.807 62.100 -0.272 0.000 1.005 99 T CB 0.406 69.205 68.868 -0.115 0.000 1.012 99 T HN 0.964 nan 8.240 nan 0.000 0.530 100 N N -0.737 117.847 118.700 -0.194 0.000 2.705 100 N HA -0.182 4.558 4.740 -0.000 0.000 0.255 100 N C -0.537 174.812 175.510 -0.268 0.000 1.008 100 N CA 0.502 53.514 53.050 -0.063 0.000 0.742 100 N CB -1.679 36.837 38.487 0.049 0.000 0.906 100 N HN 0.914 nan 8.380 nan 0.000 0.541 101 C N 0.191 119.108 119.300 -0.638 0.000 2.303 101 C HA 0.711 5.171 4.460 -0.000 0.000 0.341 101 C C 2.159 176.912 174.990 -0.394 0.000 1.244 101 C CA -0.016 58.617 59.018 -0.642 0.000 1.765 101 C CB -0.296 26.997 27.740 -0.744 0.000 2.379 101 C HN 0.615 nan 8.230 nan 0.000 0.530 102 G N 4.220 112.984 108.800 -0.060 0.000 2.448 102 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.219 102 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.219 102 G C 1.495 176.420 174.900 0.042 0.000 1.127 102 G CA 1.041 46.182 45.100 0.068 0.000 0.766 102 G HN 1.016 nan 8.290 nan 0.000 0.552 103 G N 1.117 109.925 108.800 0.015 0.000 2.404 103 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 103 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 103 G C 1.651 176.558 174.900 0.012 0.000 1.174 103 G CA 0.728 45.861 45.100 0.055 0.000 0.780 103 G HN 0.307 nan 8.290 nan 0.000 0.537 104 I N 0.951 121.455 120.570 -0.111 0.000 2.226 104 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 104 I C 2.488 178.539 176.117 -0.111 0.000 1.100 104 I CA 1.156 62.363 61.300 -0.155 0.000 1.374 104 I CB -1.173 36.652 38.000 -0.291 0.000 1.057 104 I HN 0.191 nan 8.210 nan 0.000 0.413 105 H N 1.006 120.043 119.070 -0.055 0.000 2.321 105 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 105 H C 2.333 177.654 175.328 -0.011 0.000 1.087 105 H CA 1.506 57.524 56.048 -0.051 0.000 1.319 105 H CB -0.447 29.290 29.762 -0.042 0.000 1.379 105 H HN 0.292 nan 8.280 nan 0.000 0.501 106 A N 1.300 124.203 122.820 0.139 0.000 1.883 106 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 106 A C 2.724 180.374 177.584 0.110 0.000 1.186 106 A CA 2.115 54.218 52.037 0.110 0.000 0.624 106 A CB -1.009 18.053 19.000 0.103 0.000 0.822 106 A HN 0.446 nan 8.150 nan 0.000 0.444 107 A N -0.840 122.042 122.820 0.104 0.000 1.940 107 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 107 A C 2.255 179.932 177.584 0.155 0.000 1.176 107 A CA 1.988 54.099 52.037 0.124 0.000 0.631 107 A CB -0.507 18.558 19.000 0.107 0.000 0.814 107 A HN 0.569 nan 8.150 nan 0.000 0.446 108 M N -1.138 118.515 119.600 0.089 0.000 2.287 108 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 108 M C 2.506 178.904 176.300 0.165 0.000 1.079 108 M CA 1.063 56.404 55.300 0.068 0.000 1.146 108 M CB -0.238 32.262 32.600 -0.166 0.000 1.374 108 M HN 0.434 nan 8.290 nan 0.000 0.435 109 A N -0.222 122.667 122.820 0.116 0.000 1.972 109 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 109 A C 0.976 178.634 177.584 0.123 0.000 1.169 109 A CA 1.620 53.720 52.037 0.106 0.000 0.635 109 A CB -0.653 18.391 19.000 0.073 0.000 0.810 109 A HN 0.589 nan 8.150 nan 0.000 0.446 110 D N -1.742 118.738 120.400 0.133 0.000 2.701 110 D HA -0.130 4.510 4.640 -0.000 0.000 0.235 110 D C -0.138 176.212 176.300 0.084 0.000 1.155 110 D CA 0.871 54.942 54.000 0.118 0.000 0.649 110 D CB -1.046 39.838 40.800 0.141 0.000 1.050 110 D HN 0.285 nan 8.370 nan 0.000 0.425 111 K N 0.581 121.025 120.400 0.073 0.000 2.149 111 K HA 0.213 4.533 4.320 -0.000 0.000 0.245 111 K C 0.138 176.769 176.600 0.052 0.000 1.024 111 K CA -0.246 56.074 56.287 0.056 0.000 0.899 111 K CB 0.366 32.896 32.500 0.049 0.000 1.038 111 K HN 0.063 nan 8.250 nan 0.000 0.496 112 D N 2.703 123.128 120.400 0.041 0.000 2.498 112 D HA 0.021 4.661 4.640 -0.000 0.000 0.229 112 D C 0.626 176.948 176.300 0.037 0.000 1.188 112 D CA 0.181 54.203 54.000 0.037 0.000 1.028 112 D CB -0.006 40.811 40.800 0.029 0.000 1.087 112 D HN 0.281 nan 8.370 nan 0.000 0.510 113 L N 0.424 121.674 121.223 0.045 0.000 2.509 113 L HA 0.158 4.498 4.340 -0.000 0.000 0.222 113 L C 1.576 178.470 176.870 0.039 0.000 1.123 113 L CA 0.167 55.033 54.840 0.043 0.000 0.856 113 L CB -0.165 41.926 42.059 0.054 0.000 0.985 113 L HN 0.466 nan 8.230 nan 0.000 0.456 114 G N 0.403 109.227 108.800 0.040 0.000 2.464 114 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 114 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 114 G C 0.205 175.134 174.900 0.047 0.000 1.186 114 G CA -0.032 45.090 45.100 0.036 0.000 1.010 114 G HN -0.006 nan 8.290 nan 0.000 0.585 115 L N 0.343 121.591 121.223 0.042 0.000 2.051 115 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 115 L C 2.705 179.626 176.870 0.086 0.000 1.076 115 L CA 3.151 58.024 54.840 0.055 0.000 0.758 115 L CB -0.563 41.519 42.059 0.038 0.000 0.890 115 L HN 0.814 nan 8.230 nan 0.000 0.433 116 I N -0.060 120.556 120.570 0.076 0.000 2.423 116 I HA -0.295 3.875 4.170 -0.000 0.000 0.254 116 I C 2.018 178.239 176.117 0.174 0.000 1.151 116 I CA 1.285 62.653 61.300 0.114 0.000 1.421 116 I CB -0.650 37.392 38.000 0.071 0.000 1.079 116 I HN 0.382 nan 8.210 nan 0.000 0.431 117 N N 1.139 119.912 118.700 0.123 0.000 2.205 117 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 117 N C 1.530 177.106 175.510 0.110 0.000 1.015 117 N CA 1.274 54.391 53.050 0.112 0.000 0.862 117 N CB -0.534 37.998 38.487 0.076 0.000 0.986 117 N HN 0.500 nan 8.380 nan 0.000 0.429 118 N N -0.187 118.584 118.700 0.118 0.000 2.142 118 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 118 N C 1.638 177.229 175.510 0.135 0.000 1.023 118 N CA 0.599 53.705 53.050 0.093 0.000 0.852 118 N CB -0.455 38.094 38.487 0.103 0.000 0.998 118 N HN 0.458 nan 8.380 nan 0.000 0.424 119 W N 2.234 123.569 121.300 0.058 0.000 2.338 119 W HA -0.102 4.558 4.660 -0.000 0.000 0.304 119 W C 1.466 178.071 176.519 0.145 0.000 1.212 119 W CA 0.886 58.309 57.345 0.130 0.000 1.264 119 W CB -0.153 29.369 29.460 0.103 0.000 1.142 119 W HN 0.033 nan 8.180 nan 0.000 0.512 120 L N 0.347 121.710 121.223 0.234 0.000 2.492 120 L HA -0.131 4.209 4.340 -0.000 0.000 0.223 120 L C 2.411 179.315 176.870 0.056 0.000 1.132 120 L CA 0.011 54.938 54.840 0.144 0.000 0.850 120 L CB -0.724 41.446 42.059 0.185 0.000 0.966 120 L HN -0.068 nan 8.230 nan 0.000 0.454 121 L N -0.566 120.644 121.223 -0.022 0.000 2.127 121 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 121 L C 2.698 179.486 176.870 -0.137 0.000 1.089 121 L CA 0.998 55.782 54.840 -0.093 0.000 0.757 121 L CB -0.685 41.270 42.059 -0.173 0.000 0.899 121 L HN 0.428 nan 8.230 nan 0.000 0.434 122 H N -0.456 118.569 119.070 -0.074 0.000 2.421 122 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 122 H C 2.239 177.550 175.328 -0.028 0.000 1.087 122 H CA 1.247 57.233 56.048 -0.102 0.000 1.330 122 H CB 0.180 29.794 29.762 -0.246 0.000 1.388 122 H HN 0.280 nan 8.280 nan 0.000 0.526 123 I N 0.784 121.416 120.570 0.103 0.000 2.353 123 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 123 I C 2.420 178.658 176.117 0.201 0.000 1.119 123 I CA 0.757 62.133 61.300 0.126 0.000 1.417 123 I CB -0.716 37.343 38.000 0.098 0.000 1.078 123 I HN 0.148 nan 8.210 nan 0.000 0.421 124 R N 0.766 121.383 120.500 0.193 0.000 2.096 124 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 124 R C 1.806 178.251 176.300 0.242 0.000 1.127 124 R CA 1.403 57.664 56.100 0.268 0.000 0.968 124 R CB -0.267 30.140 30.300 0.179 0.000 0.861 124 R HN 0.361 nan 8.270 nan 0.000 0.440 125 D N 0.761 121.251 120.400 0.149 0.000 2.149 125 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 125 D C 1.878 178.325 176.300 0.244 0.000 0.990 125 D CA 1.113 55.200 54.000 0.145 0.000 0.839 125 D CB -0.153 40.697 40.800 0.084 0.000 0.948 125 D HN 0.237 nan 8.370 nan 0.000 0.460 126 I N -0.170 120.557 120.570 0.260 0.000 2.252 126 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 126 I C 2.329 178.712 176.117 0.443 0.000 1.102 126 I CA 0.566 62.062 61.300 0.327 0.000 1.385 126 I CB -0.136 38.024 38.000 0.267 0.000 1.064 126 I HN 0.114 nan 8.210 nan 0.000 0.414 127 W N 1.722 123.138 121.300 0.194 0.000 2.335 127 W HA -0.307 4.353 4.660 -0.000 0.000 0.311 127 W C 2.402 179.029 176.519 0.181 0.000 1.213 127 W CA 1.333 58.783 57.345 0.174 0.000 1.274 127 W CB -1.075 28.465 29.460 0.134 0.000 1.148 127 W HN 0.184 nan 8.180 nan 0.000 0.498 128 F N 1.862 121.895 119.950 0.139 0.000 2.134 128 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 128 F C 2.571 178.375 175.800 0.007 0.000 1.097 128 F CA 2.796 60.772 58.000 -0.041 0.000 1.264 128 F CB -0.729 38.225 39.000 -0.076 0.000 1.001 128 F HN -0.114 nan 8.300 nan 0.000 0.479 129 K N -0.814 119.715 120.400 0.215 0.000 2.152 129 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 129 K C 0.803 177.211 176.600 -0.321 0.000 1.048 129 K CA 1.684 57.948 56.287 -0.039 0.000 0.933 129 K CB -0.305 32.156 32.500 -0.064 0.000 0.721 129 K HN 0.401 nan 8.250 nan 0.000 0.447 130 H N -1.332 117.806 119.070 0.113 0.000 2.472 130 H HA 0.143 4.699 4.556 -0.000 0.000 0.287 130 H C 1.252 176.646 175.328 0.110 0.000 1.112 130 H CA 0.282 56.391 56.048 0.102 0.000 1.021 130 H CB 0.907 30.744 29.762 0.125 0.000 1.635 130 H HN 0.371 nan 8.280 nan 0.000 0.559 131 G N 0.080 108.904 108.800 0.041 0.000 2.442 131 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 131 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 131 G C 1.488 176.416 174.900 0.047 0.000 1.141 131 G CA 0.471 45.560 45.100 -0.019 0.000 0.763 131 G HN 0.464 nan 8.290 nan 0.000 0.554 132 H N 0.107 119.144 119.070 -0.054 0.000 2.326 132 H HA 0.073 4.629 4.556 -0.000 0.000 0.301 132 H C 2.476 177.821 175.328 0.029 0.000 1.081 132 H CA 1.264 57.297 56.048 -0.025 0.000 1.334 132 H CB -0.064 29.671 29.762 -0.044 0.000 1.385 132 H HN 0.296 nan 8.280 nan 0.000 0.504 133 L N 0.607 121.902 121.223 0.121 0.000 2.012 133 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 133 L C 2.413 179.309 176.870 0.043 0.000 1.073 133 L CA 1.219 56.103 54.840 0.073 0.000 0.748 133 L CB -0.325 41.810 42.059 0.126 0.000 0.891 133 L HN 0.257 nan 8.230 nan 0.000 0.431 134 L N -0.495 120.798 121.223 0.117 0.000 2.141 134 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 134 L C 2.585 179.527 176.870 0.119 0.000 1.094 134 L CA 0.989 55.908 54.840 0.132 0.000 0.763 134 L CB -0.881 41.336 42.059 0.263 0.000 0.908 134 L HN 0.375 nan 8.230 nan 0.000 0.437 135 G N 0.853 109.706 108.800 0.088 0.000 2.408 135 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 135 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 135 G C 1.178 176.060 174.900 -0.030 0.000 1.150 135 G CA 0.425 45.546 45.100 0.035 0.000 0.776 135 G HN 0.515 nan 8.290 nan 0.000 0.542 136 K N -0.108 120.236 120.400 -0.094 0.000 3.277 136 K HA 0.520 4.840 4.320 -0.000 0.000 0.280 136 K C -0.396 176.178 176.600 -0.043 0.000 1.182 136 K CA -0.153 56.078 56.287 -0.093 0.000 1.219 136 K CB -0.158 32.250 32.500 -0.152 0.000 1.373 136 K HN 0.277 nan 8.250 nan 0.000 0.392 137 L N -0.020 121.193 121.223 -0.018 0.000 2.506 137 L HA 0.228 4.568 4.340 -0.000 0.000 0.257 137 L C -0.866 176.003 176.870 -0.001 0.000 0.964 137 L CA -0.861 53.973 54.840 -0.010 0.000 0.836 137 L CB 2.575 44.628 42.059 -0.010 0.000 1.384 137 L HN 0.206 nan 8.230 nan 0.000 0.410 138 S N 2.565 118.262 115.700 -0.005 0.000 2.549 138 S HA 0.163 4.633 4.470 -0.000 0.000 0.286 138 S C -1.705 172.894 174.600 -0.002 0.000 1.314 138 S CA -0.899 57.300 58.200 -0.002 0.000 1.062 138 S CB 1.096 64.294 63.200 -0.004 0.000 0.865 138 S HN 0.415 nan 8.310 nan 0.000 0.498 139 P HA -0.158 nan 4.420 nan 0.000 0.216 139 P C 1.326 178.616 177.300 -0.018 0.000 1.150 139 P CA 0.965 64.067 63.100 0.004 0.000 0.843 139 P CB 0.013 31.723 31.700 0.016 0.000 0.787 140 E N -0.227 119.963 120.200 -0.017 0.000 2.418 140 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 140 E C 1.025 177.613 176.600 -0.021 0.000 1.026 140 E CA 1.060 57.446 56.400 -0.023 0.000 0.862 140 E CB -0.408 29.280 29.700 -0.019 0.000 0.799 140 E HN 0.174 nan 8.360 nan 0.000 0.518 141 K N 0.697 121.084 120.400 -0.022 0.000 2.353 141 K HA 0.211 4.531 4.320 -0.000 0.000 0.195 141 K C 1.921 178.494 176.600 -0.045 0.000 1.031 141 K CA -0.068 56.204 56.287 -0.024 0.000 1.079 141 K CB 0.278 32.767 32.500 -0.018 0.000 0.857 141 K HN 0.085 nan 8.250 nan 0.000 0.535 142 R N 0.905 121.366 120.500 -0.065 0.000 2.081 142 R HA -0.030 4.309 4.340 -0.000 0.000 0.235 142 R C 2.257 178.460 176.300 -0.162 0.000 1.131 142 R CA 1.382 57.410 56.100 -0.120 0.000 0.960 142 R CB -0.326 29.874 30.300 -0.167 0.000 0.856 142 R HN 0.137 nan 8.270 nan 0.000 0.436 143 A N 1.520 124.267 122.820 -0.121 0.000 1.865 143 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 143 A C 1.554 179.058 177.584 -0.133 0.000 1.191 143 A CA 2.081 54.050 52.037 -0.114 0.000 0.623 143 A CB -0.544 18.501 19.000 0.076 0.000 0.826 143 A HN 0.187 nan 8.150 nan 0.000 0.444 144 D N -1.267 119.082 120.400 -0.085 0.000 2.178 144 D HA -0.111 4.528 4.640 -0.000 0.000 0.202 144 D C 1.796 178.048 176.300 -0.080 0.000 0.974 144 D CA 1.509 55.459 54.000 -0.083 0.000 0.841 144 D CB -0.343 40.432 40.800 -0.042 0.000 0.953 144 D HN 0.389 nan 8.370 nan 0.000 0.478 145 M N 0.405 119.957 119.600 -0.080 0.000 2.117 145 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 145 M C 1.743 177.982 176.300 -0.101 0.000 1.065 145 M CA 1.080 56.332 55.300 -0.080 0.000 1.114 145 M CB -0.515 32.042 32.600 -0.072 0.000 1.361 145 M HN 0.051 nan 8.290 nan 0.000 0.408 146 L N -0.367 120.776 121.223 -0.133 0.000 2.141 146 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 146 L C 1.978 178.785 176.870 -0.106 0.000 1.094 146 L CA 2.054 56.812 54.840 -0.136 0.000 0.763 146 L CB -1.271 40.656 42.059 -0.219 0.000 0.908 146 L HN 0.394 nan 8.230 nan 0.000 0.437 147 T N -0.518 113.960 114.554 -0.126 0.000 2.788 147 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 147 T C 1.867 176.533 174.700 -0.057 0.000 1.044 147 T CA 1.739 63.770 62.100 -0.115 0.000 1.139 147 T CB -0.088 68.679 68.868 -0.168 0.000 0.867 147 T HN 0.372 nan 8.240 nan 0.000 0.454 148 K N 0.516 120.885 120.400 -0.052 0.000 2.031 148 K HA 0.145 4.465 4.320 -0.000 0.000 0.205 148 K C 2.236 178.821 176.600 -0.025 0.000 1.049 148 K CA 0.889 57.163 56.287 -0.021 0.000 0.939 148 K CB -0.253 32.232 32.500 -0.025 0.000 0.717 148 K HN 0.262 nan 8.250 nan 0.000 0.438 149 I N 1.839 122.366 120.570 -0.071 0.000 2.208 149 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 149 I C 2.270 178.384 176.117 -0.005 0.000 1.097 149 I CA 1.149 62.383 61.300 -0.111 0.000 1.363 149 I CB -0.380 37.475 38.000 -0.241 0.000 1.051 149 I HN 0.223 nan 8.210 nan 0.000 0.413 150 N N 0.816 119.522 118.700 0.010 0.000 2.061 150 N HA -0.175 4.565 4.740 -0.000 0.000 0.193 150 N C 1.733 177.282 175.510 0.065 0.000 1.030 150 N CA 1.632 54.710 53.050 0.047 0.000 0.856 150 N CB -0.231 38.268 38.487 0.020 0.000 1.023 150 N HN 0.111 nan 8.380 nan 0.000 0.424 151 V N 0.582 120.531 119.914 0.059 0.000 2.343 151 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 151 V C 2.406 178.572 176.094 0.119 0.000 1.051 151 V CA 1.873 64.222 62.300 0.082 0.000 1.036 151 V CB -1.226 30.655 31.823 0.096 0.000 0.654 151 V HN 0.510 nan 8.190 nan 0.000 0.451 152 A N -0.490 122.412 122.820 0.136 0.000 1.933 152 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 152 A C 2.196 179.968 177.584 0.314 0.000 1.175 152 A CA 1.628 53.797 52.037 0.219 0.000 0.628 152 A CB -0.370 18.732 19.000 0.170 0.000 0.814 152 A HN 0.551 nan 8.150 nan 0.000 0.444 153 E N -0.172 120.190 120.200 0.271 0.000 2.106 153 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 153 E C 2.117 178.810 176.600 0.155 0.000 0.984 153 E CA 1.025 57.579 56.400 0.257 0.000 0.806 153 E CB -0.289 29.554 29.700 0.238 0.000 0.750 153 E HN 0.621 nan 8.360 nan 0.000 0.458 154 Q N 0.351 120.210 119.800 0.099 0.000 2.172 154 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 154 Q C 2.478 178.505 176.000 0.047 0.000 0.964 154 Q CA 0.574 56.395 55.803 0.031 0.000 0.855 154 Q CB -0.497 28.247 28.738 0.010 0.000 0.918 154 Q HN 0.163 nan 8.270 nan 0.000 0.444 155 V N 0.521 120.497 119.914 0.102 0.000 2.358 155 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 155 V C 2.093 178.279 176.094 0.154 0.000 1.047 155 V CA 1.648 64.018 62.300 0.116 0.000 1.035 155 V CB -0.782 31.134 31.823 0.156 0.000 0.658 155 V HN 0.228 nan 8.190 nan 0.000 0.452 156 Y N 2.095 122.402 120.300 0.012 0.000 2.165 156 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 156 Y C 2.461 178.330 175.900 -0.052 0.000 1.155 156 Y CA 1.769 59.821 58.100 -0.080 0.000 1.164 156 Y CB -0.510 37.726 38.460 -0.373 0.000 0.978 156 Y HN 0.319 nan 8.280 nan 0.000 0.513 157 N N 0.176 118.836 118.700 -0.067 0.000 2.084 157 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 157 N C 1.904 177.361 175.510 -0.089 0.000 1.030 157 N CA 1.411 54.413 53.050 -0.081 0.000 0.849 157 N CB -0.970 37.463 38.487 -0.091 0.000 1.012 157 N HN 0.391 nan 8.380 nan 0.000 0.423 158 L N 1.022 122.202 121.223 -0.072 0.000 2.013 158 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 158 L C 1.995 178.773 176.870 -0.154 0.000 1.073 158 L CA 1.965 56.746 54.840 -0.099 0.000 0.753 158 L CB -1.227 40.792 42.059 -0.067 0.000 0.890 158 L HN 0.219 nan 8.230 nan 0.000 0.432 159 G N -1.321 107.421 108.800 -0.097 0.000 2.471 159 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 159 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 159 G C 1.648 176.470 174.900 -0.130 0.000 1.125 159 G CA 0.599 45.647 45.100 -0.087 0.000 0.775 159 G HN 0.435 nan 8.290 nan 0.000 0.548 160 R N 0.324 120.708 120.500 -0.194 0.000 2.334 160 R HA 0.135 4.475 4.340 -0.000 0.000 0.216 160 R C 0.985 177.171 176.300 -0.189 0.000 0.905 160 R CA 0.352 56.323 56.100 -0.216 0.000 1.064 160 R CB 0.169 30.262 30.300 -0.346 0.000 1.046 160 R HN 0.352 nan 8.270 nan 0.000 0.508 161 T N -1.275 113.170 114.554 -0.181 0.000 2.932 161 T HA -0.037 4.313 4.350 -0.000 0.000 0.312 161 T C 1.556 176.151 174.700 -0.175 0.000 1.071 161 T CA 0.012 62.012 62.100 -0.167 0.000 1.128 161 T CB 1.557 70.325 68.868 -0.167 0.000 0.984 161 T HN 0.174 nan 8.240 nan 0.000 0.549 162 S N 2.663 118.273 115.700 -0.150 0.000 2.400 162 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 162 S C 1.873 176.384 174.600 -0.149 0.000 1.025 162 S CA 1.125 59.245 58.200 -0.132 0.000 0.993 162 S CB -0.934 62.199 63.200 -0.112 0.000 0.808 162 S HN 0.731 nan 8.310 nan 0.000 0.478 163 I N 1.259 121.727 120.570 -0.169 0.000 2.113 163 I HA -0.135 4.035 4.170 -0.000 0.000 0.238 163 I C 2.520 178.487 176.117 -0.249 0.000 1.070 163 I CA 1.279 62.471 61.300 -0.180 0.000 1.332 163 I CB -0.492 37.405 38.000 -0.171 0.000 1.044 163 I HN 0.202 nan 8.210 nan 0.000 0.402 164 V N 0.426 120.136 119.914 -0.341 0.000 2.453 164 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 164 V C 2.465 178.181 176.094 -0.630 0.000 1.048 164 V CA 1.442 63.384 62.300 -0.596 0.000 1.049 164 V CB -0.687 30.690 31.823 -0.744 0.000 0.672 164 V HN 0.316 nan 8.190 nan 0.000 0.457 165 K N 1.008 121.200 120.400 -0.346 0.000 2.020 165 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 165 K C 2.509 179.080 176.600 -0.048 0.000 1.050 165 K CA 2.084 58.306 56.287 -0.108 0.000 0.929 165 K CB -0.553 31.912 32.500 -0.058 0.000 0.714 165 K HN 0.653 nan 8.250 nan 0.000 0.443 166 S N 0.592 116.235 115.700 -0.096 0.000 2.383 166 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 166 S C 2.274 176.843 174.600 -0.051 0.000 1.026 166 S CA 1.010 59.176 58.200 -0.055 0.000 0.981 166 S CB -0.160 62.999 63.200 -0.068 0.000 0.818 166 S HN 0.299 nan 8.310 nan 0.000 0.472 167 A N 1.239 123.985 122.820 -0.124 0.000 1.902 167 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 167 A C 2.002 179.604 177.584 0.030 0.000 1.181 167 A CA 1.317 53.292 52.037 -0.103 0.000 0.623 167 A CB -1.169 17.707 19.000 -0.206 0.000 0.818 167 A HN 0.726 nan 8.150 nan 0.000 0.443 168 W N 0.296 121.568 121.300 -0.046 0.000 2.388 168 W HA -0.047 4.613 4.660 -0.000 0.000 0.294 168 W C 2.145 178.645 176.519 -0.033 0.000 1.212 168 W CA 0.998 58.319 57.345 -0.039 0.000 1.271 168 W CB -0.954 28.484 29.460 -0.037 0.000 1.126 168 W HN 0.548 nan 8.180 nan 0.000 0.535 169 E N -0.007 120.309 120.200 0.193 0.000 2.153 169 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 169 E C 1.687 178.325 176.600 0.063 0.000 0.988 169 E CA 1.132 57.592 56.400 0.100 0.000 0.811 169 E CB -0.236 29.500 29.700 0.061 0.000 0.746 169 E HN 0.296 nan 8.360 nan 0.000 0.466 170 R N -0.353 120.179 120.500 0.053 0.000 2.568 170 R HA 0.244 4.584 4.340 -0.000 0.000 0.288 170 R C 0.851 177.172 176.300 0.036 0.000 1.077 170 R CA 0.516 56.634 56.100 0.030 0.000 1.102 170 R CB -0.001 30.305 30.300 0.009 0.000 1.278 170 R HN 0.106 nan 8.270 nan 0.000 0.560 171 G N 0.764 109.599 108.800 0.058 0.000 2.168 171 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.263 171 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.263 171 G C -0.009 174.924 174.900 0.055 0.000 0.977 171 G CA 0.548 45.678 45.100 0.049 0.000 0.659 171 G HN 0.598 nan 8.290 nan 0.000 0.533 172 Q N 0.324 120.165 119.800 0.069 0.000 2.337 172 Q HA 0.341 4.681 4.340 -0.000 0.000 0.270 172 Q C 0.613 176.666 176.000 0.087 0.000 1.002 172 Q CA -0.180 55.651 55.803 0.048 0.000 0.888 172 Q CB 0.354 29.099 28.738 0.011 0.000 1.222 172 Q HN 0.350 nan 8.270 nan 0.000 0.400 173 K N 4.231 124.653 120.400 0.036 0.000 2.349 173 K HA 0.230 4.550 4.320 -0.000 0.000 0.289 173 K C -1.525 175.080 176.600 0.008 0.000 1.064 173 K CA -0.224 56.078 56.287 0.026 0.000 0.947 173 K CB 0.196 32.686 32.500 -0.015 0.000 1.007 173 K HN 0.436 nan 8.250 nan 0.000 0.478 174 L N 3.511 124.792 121.223 0.097 0.000 2.614 174 L HA 0.254 4.594 4.340 -0.000 0.000 0.264 174 L C -1.478 175.529 176.870 0.228 0.000 0.940 174 L CA -0.041 54.853 54.840 0.089 0.000 0.903 174 L CB 1.879 43.960 42.059 0.037 0.000 1.306 174 L HN 0.621 nan 8.230 nan 0.000 0.410 175 S N 5.045 120.773 115.700 0.046 0.000 2.500 175 S HA 0.881 5.351 4.470 -0.000 0.000 0.301 175 S C -0.816 173.732 174.600 -0.087 0.000 1.092 175 S CA -0.828 57.390 58.200 0.029 0.000 1.030 175 S CB 1.574 64.777 63.200 0.005 0.000 1.031 175 S HN 0.596 nan 8.310 nan 0.000 0.483 176 L N 3.059 124.214 121.223 -0.113 0.000 2.317 176 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 176 L C -0.899 175.790 176.870 -0.301 0.000 1.024 176 L CA -0.806 53.967 54.840 -0.110 0.000 0.810 176 L CB 1.188 43.297 42.059 0.083 0.000 1.240 176 L HN 0.799 nan 8.230 nan 0.000 0.427 177 H N 0.766 119.881 119.070 0.074 0.000 2.609 177 H HA 0.537 5.093 4.556 -0.000 0.000 0.344 177 H C 0.078 175.385 175.328 -0.035 0.000 1.040 177 H CA -0.549 55.544 56.048 0.075 0.000 1.216 177 H CB 1.907 31.707 29.762 0.064 0.000 1.529 177 H HN 0.716 nan 8.280 nan 0.000 0.519 178 G N 2.171 111.123 108.800 0.253 0.000 2.335 178 G HA2 0.368 4.328 3.960 -0.000 0.000 0.314 178 G HA3 0.368 4.328 3.960 -0.000 0.000 0.314 178 G C -1.341 173.842 174.900 0.472 0.000 1.129 178 G CA -0.444 44.790 45.100 0.223 0.000 0.912 178 G HN 0.331 nan 8.290 nan 0.000 0.443 179 W N 1.535 122.903 121.300 0.114 0.000 2.761 179 W HA 0.618 5.278 4.660 -0.000 0.000 0.340 179 W C -0.756 175.836 176.519 0.122 0.000 1.072 179 W CA -1.331 56.090 57.345 0.126 0.000 1.215 179 W CB 1.994 31.545 29.460 0.152 0.000 1.420 179 W HN 0.299 nan 8.180 nan 0.000 0.519 180 V N 3.445 123.562 119.914 0.338 0.000 2.531 180 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 180 V C -0.830 175.434 176.094 0.283 0.000 1.034 180 V CA -1.136 61.308 62.300 0.239 0.000 0.865 180 V CB 1.129 33.026 31.823 0.123 0.000 0.995 180 V HN 0.358 nan 8.190 nan 0.000 0.424 181 Y N 1.505 121.944 120.300 0.231 0.000 2.457 181 Y HA 0.885 5.435 4.550 -0.000 0.000 0.333 181 Y C -0.760 175.242 175.900 0.170 0.000 1.119 181 Y CA -1.237 56.982 58.100 0.198 0.000 1.143 181 Y CB 1.683 40.251 38.460 0.181 0.000 1.230 181 Y HN 0.612 nan 8.280 nan 0.000 0.469 182 D N 2.459 122.997 120.400 0.230 0.000 2.787 182 D HA 0.417 5.057 4.640 -0.000 0.000 0.246 182 D C -1.259 175.007 176.300 -0.058 0.000 1.150 182 D CA -0.741 53.275 54.000 0.027 0.000 0.864 182 D CB 2.128 42.992 40.800 0.107 0.000 1.481 182 D HN 0.702 nan 8.370 nan 0.000 0.509 183 V N 2.736 122.639 119.914 -0.017 0.000 2.326 183 V HA 0.430 4.550 4.120 -0.000 0.000 0.254 183 V C 0.699 176.741 176.094 -0.087 0.000 1.022 183 V CA -0.766 61.506 62.300 -0.047 0.000 1.074 183 V CB 0.425 32.304 31.823 0.093 0.000 1.305 183 V HN 0.589 nan 8.190 nan 0.000 0.506 184 N N 2.296 120.890 118.700 -0.178 0.000 2.415 184 N HA -0.047 4.693 4.740 -0.000 0.000 0.176 184 N C 0.757 176.176 175.510 -0.152 0.000 1.042 184 N CA 1.836 54.811 53.050 -0.125 0.000 0.902 184 N CB 0.710 39.142 38.487 -0.091 0.000 0.986 184 N HN 0.915 nan 8.380 nan 0.000 0.447 185 D N -2.585 117.650 120.400 -0.275 0.000 2.181 185 D HA 0.186 4.826 4.640 -0.000 0.000 0.282 185 D C 0.333 176.492 176.300 -0.236 0.000 1.244 185 D CA 0.484 54.344 54.000 -0.234 0.000 1.190 185 D CB 0.105 40.761 40.800 -0.240 0.000 1.845 185 D HN 0.057 nan 8.370 nan 0.000 0.485 186 G N 0.558 109.110 108.800 -0.414 0.000 2.314 186 G HA2 0.374 4.334 3.960 -0.000 0.000 0.286 186 G HA3 0.374 4.334 3.960 -0.000 0.000 0.286 186 G C -0.619 174.188 174.900 -0.154 0.000 1.270 186 G CA -0.567 44.399 45.100 -0.224 0.000 1.277 186 G HN 0.616 nan 8.290 nan 0.000 0.635 187 F N -0.882 119.110 119.950 0.069 0.000 2.686 187 F HA 0.865 5.392 4.527 -0.000 0.000 0.311 187 F C -0.633 175.207 175.800 0.067 0.000 1.128 187 F CA -1.807 56.215 58.000 0.037 0.000 0.946 187 F CB 1.230 40.235 39.000 0.009 0.000 1.336 187 F HN 0.212 nan 8.300 nan 0.000 0.457 188 L N 1.218 122.622 121.223 0.301 0.000 2.298 188 L HA 0.936 5.276 4.340 -0.000 0.000 0.268 188 L C -0.983 175.904 176.870 0.028 0.000 1.010 188 L CA -1.479 53.441 54.840 0.133 0.000 0.812 188 L CB 2.155 44.153 42.059 -0.101 0.000 1.331 188 L HN 0.580 nan 8.230 nan 0.000 0.450 189 V N -0.889 119.003 119.914 -0.036 0.000 2.671 189 V HA 0.146 4.266 4.120 -0.000 0.000 0.292 189 V C -1.127 174.918 176.094 -0.082 0.000 1.115 189 V CA -0.695 61.560 62.300 -0.075 0.000 0.918 189 V CB 1.343 33.157 31.823 -0.015 0.000 1.036 189 V HN 0.660 nan 8.190 nan 0.000 0.445 190 D N 4.016 124.299 120.400 -0.195 0.000 2.376 190 D HA -0.053 4.587 4.640 -0.000 0.000 0.278 190 D C 0.842 177.235 176.300 0.156 0.000 1.384 190 D CA 0.469 54.492 54.000 0.038 0.000 1.033 190 D CB 0.911 41.772 40.800 0.101 0.000 1.102 190 D HN 0.629 nan 8.370 nan 0.000 0.530 191 Q N 3.284 123.227 119.800 0.239 0.000 2.892 191 Q HA 0.026 4.366 4.340 -0.000 0.000 0.237 191 Q C 1.233 177.309 176.000 0.127 0.000 1.157 191 Q CA 0.530 56.425 55.803 0.155 0.000 0.939 191 Q CB -0.936 27.908 28.738 0.176 0.000 1.715 191 Q HN 0.813 nan 8.270 nan 0.000 0.451 192 G N 0.704 109.566 108.800 0.103 0.000 2.262 192 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.269 192 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.269 192 G C 0.297 175.263 174.900 0.109 0.000 0.984 192 G CA 0.718 45.867 45.100 0.081 0.000 0.649 192 G HN 0.430 nan 8.290 nan 0.000 0.548 193 V N 1.870 121.878 119.914 0.158 0.000 2.334 193 V HA 0.697 4.817 4.120 -0.000 0.000 0.267 193 V C 0.254 176.465 176.094 0.196 0.000 1.040 193 V CA -0.172 62.229 62.300 0.169 0.000 0.866 193 V CB 1.454 33.388 31.823 0.184 0.000 1.019 193 V HN 0.356 nan 8.190 nan 0.000 0.468 194 M N 4.559 124.249 119.600 0.151 0.000 2.267 194 M HA 0.771 5.251 4.480 -0.000 0.000 0.289 194 M C -0.885 175.454 176.300 0.065 0.000 1.043 194 M CA -0.407 54.963 55.300 0.116 0.000 0.928 194 M CB 1.981 34.678 32.600 0.161 0.000 1.613 194 M HN 0.655 nan 8.290 nan 0.000 0.450 195 A N 2.649 125.491 122.820 0.037 0.000 2.374 195 A HA 0.724 5.044 4.320 -0.000 0.000 0.305 195 A C 0.290 177.868 177.584 -0.011 0.000 1.053 195 A CA -0.296 51.754 52.037 0.021 0.000 0.726 195 A CB 0.895 19.986 19.000 0.152 0.000 1.229 195 A HN 0.869 nan 8.150 nan 0.000 0.431 196 T N -1.968 112.455 114.554 -0.219 0.000 3.040 196 T HA 0.468 4.818 4.350 -0.000 0.000 0.266 196 T C 0.525 174.593 174.700 -1.054 0.000 1.005 196 T CA 0.653 62.571 62.100 -0.302 0.000 0.906 196 T CB -0.576 68.189 68.868 -0.172 0.000 1.082 196 T HN 1.786 nan 8.240 nan 0.000 0.531 197 S N -0.366 114.466 115.700 -1.447 0.000 2.661 197 S HA 0.616 5.086 4.470 -0.000 0.000 0.268 197 S C 0.290 174.153 174.600 -1.227 0.000 1.162 197 S CA -0.873 56.306 58.200 -1.702 0.000 0.817 197 S CB 2.109 64.873 63.200 -0.728 0.000 1.141 197 S HN 0.021 nan 8.310 nan 0.000 0.477 198 R N 0.849 121.018 120.500 -0.552 0.000 2.090 198 R HA 0.131 4.470 4.340 -0.000 0.000 0.228 198 R C 1.830 178.092 176.300 -0.062 0.000 1.110 198 R CA 2.159 58.215 56.100 -0.074 0.000 0.973 198 R CB -0.912 29.453 30.300 0.109 0.000 0.869 198 R HN 0.819 nan 8.270 nan 0.000 0.440 199 E N -0.510 119.623 120.200 -0.111 0.000 2.021 199 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 199 E C 1.744 178.306 176.600 -0.064 0.000 1.015 199 E CA 2.188 58.548 56.400 -0.067 0.000 0.824 199 E CB -0.483 29.168 29.700 -0.082 0.000 0.762 199 E HN 0.577 nan 8.360 nan 0.000 0.454 200 T N 0.119 114.592 114.554 -0.136 0.000 2.977 200 T HA -0.137 4.213 4.350 -0.000 0.000 0.271 200 T C 1.874 176.557 174.700 -0.028 0.000 1.105 200 T CA 0.801 62.843 62.100 -0.095 0.000 1.116 200 T CB -0.150 68.632 68.868 -0.143 0.000 0.878 200 T HN -0.004 nan 8.240 nan 0.000 0.509 201 L N 1.027 122.240 121.223 -0.016 0.000 2.023 201 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 201 L C 2.644 179.648 176.870 0.225 0.000 1.073 201 L CA 1.760 56.693 54.840 0.155 0.000 0.745 201 L CB -0.696 41.515 42.059 0.253 0.000 0.900 201 L HN 0.025 nan 8.230 nan 0.000 0.435 202 E N 0.074 120.391 120.200 0.194 0.000 2.049 202 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 202 E C 2.307 178.980 176.600 0.121 0.000 1.007 202 E CA 2.059 58.569 56.400 0.183 0.000 0.809 202 E CB -0.426 29.358 29.700 0.139 0.000 0.749 202 E HN 0.580 nan 8.360 nan 0.000 0.450 203 I N 0.285 120.897 120.570 0.070 0.000 2.142 203 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 203 I C 2.665 178.803 176.117 0.035 0.000 1.078 203 I CA 1.200 62.522 61.300 0.035 0.000 1.343 203 I CB -0.352 37.656 38.000 0.013 0.000 1.046 203 I HN 0.029 nan 8.210 nan 0.000 0.405 204 S N -0.279 115.456 115.700 0.059 0.000 2.382 204 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 204 S C 2.094 176.738 174.600 0.073 0.000 1.027 204 S CA 1.208 59.446 58.200 0.064 0.000 0.991 204 S CB -0.383 62.869 63.200 0.086 0.000 0.823 204 S HN 0.472 nan 8.310 nan 0.000 0.469 205 Y N 2.167 122.457 120.300 -0.016 0.000 2.089 205 Y HA -0.068 4.482 4.550 -0.000 0.000 0.282 205 Y C 2.314 178.157 175.900 -0.094 0.000 1.139 205 Y CA 1.928 59.977 58.100 -0.085 0.000 1.123 205 Y CB -0.635 37.657 38.460 -0.280 0.000 0.980 205 Y HN 0.151 nan 8.280 nan 0.000 0.493 206 R N 0.082 120.412 120.500 -0.283 0.000 2.091 206 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 206 R C 1.960 178.125 176.300 -0.225 0.000 1.136 206 R CA 1.748 57.662 56.100 -0.310 0.000 0.959 206 R CB -0.490 29.750 30.300 -0.100 0.000 0.856 206 R HN 0.381 nan 8.270 nan 0.000 0.437 207 N N 0.459 119.083 118.700 -0.127 0.000 2.120 207 N HA -0.124 4.615 4.740 -0.000 0.000 0.188 207 N C 1.616 177.068 175.510 -0.096 0.000 1.024 207 N CA 1.542 54.542 53.050 -0.084 0.000 0.852 207 N CB -0.377 38.087 38.487 -0.038 0.000 1.003 207 N HN 0.238 nan 8.380 nan 0.000 0.424 208 A N 1.001 123.757 122.820 -0.106 0.000 1.908 208 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 208 A C 1.961 179.458 177.584 -0.145 0.000 1.181 208 A CA 1.058 53.042 52.037 -0.089 0.000 0.627 208 A CB -0.547 18.427 19.000 -0.043 0.000 0.818 208 A HN 0.134 nan 8.150 nan 0.000 0.445 209 I N 0.050 120.463 120.570 -0.260 0.000 2.226 209 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 209 I C 2.886 178.918 176.117 -0.141 0.000 1.100 209 I CA 1.367 62.517 61.300 -0.249 0.000 1.374 209 I CB -1.681 36.109 38.000 -0.349 0.000 1.057 209 I HN 0.362 nan 8.210 nan 0.000 0.413 210 A N 0.730 123.475 122.820 -0.124 0.000 1.930 210 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 210 A C 2.463 180.014 177.584 -0.055 0.000 1.175 210 A CA 1.066 53.059 52.037 -0.073 0.000 0.627 210 A CB -0.463 18.499 19.000 -0.064 0.000 0.815 210 A HN 0.328 nan 8.150 nan 0.000 0.443 211 R N -0.552 119.912 120.500 -0.059 0.000 2.092 211 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 211 R C 1.893 178.167 176.300 -0.045 0.000 1.119 211 R CA 1.227 57.300 56.100 -0.044 0.000 0.970 211 R CB -0.487 29.790 30.300 -0.038 0.000 0.864 211 R HN 0.478 nan 8.270 nan 0.000 0.440 212 L N 0.442 121.630 121.223 -0.059 0.000 2.275 212 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 212 L C 1.880 178.721 176.870 -0.048 0.000 1.119 212 L CA 0.899 55.703 54.840 -0.059 0.000 0.790 212 L CB -0.124 41.882 42.059 -0.087 0.000 0.919 212 L HN 0.120 nan 8.230 nan 0.000 0.443 213 S N -0.438 115.238 115.700 -0.041 0.000 2.522 213 S HA 0.152 4.622 4.470 -0.000 0.000 0.227 213 S C 0.903 175.495 174.600 -0.012 0.000 0.986 213 S CA 0.198 58.387 58.200 -0.018 0.000 0.929 213 S CB -0.091 63.106 63.200 -0.004 0.000 0.769 213 S HN 0.196 nan 8.310 nan 0.000 0.529 214 I N 2.851 123.409 120.570 -0.019 0.000 2.379 214 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 214 I C -0.489 175.617 176.117 -0.018 0.000 1.063 214 I CA -0.067 61.224 61.300 -0.016 0.000 1.351 214 I CB 0.589 38.578 38.000 -0.018 0.000 1.410 214 I HN 0.011 nan 8.210 nan 0.000 0.505 215 L N 6.306 127.520 121.223 -0.014 0.000 2.295 215 L HA 0.406 4.746 4.340 -0.000 0.000 0.285 215 L C -0.032 176.830 176.870 -0.014 0.000 1.035 215 L CA -0.794 54.037 54.840 -0.015 0.000 0.806 215 L CB 1.154 43.205 42.059 -0.014 0.000 1.214 215 L HN 0.514 nan 8.230 nan 0.000 0.426 216 D N 0.000 120.391 120.400 -0.015 0.000 6.856 216 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 216 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 216 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683