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 2wwq_1_5 DATA FIRST_RESID 1 DATA SEQUENCE MAKLTKRMRV IREKVDATKQ YDINEAIALL KELATAKFVE SVDVAVNLGI DATA SEQUENCE DARKSDQNVR GATVLPHGTG RSVRVAVFTQ GANAEAAKAA GAELVGMEDL DATA SEQUENCE ADQIKKGEMN FDVVIASPDA MRVVGQLGQV LGPRGLMPNP KVGTVTPNVA DATA SEQUENCE EAVKNAKAGQ VRYRNDKNGI IHTTIGKVDF DADKLKENLE ALLVALKKAK DATA SEQUENCE PTQAKGVYIK KVSISTTMGA GVAVDQAGLS ASVN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 1.993 124.815 122.820 0.003 0.000 3.030 2 A HA 0.686 5.006 4.320 -0.000 0.000 0.335 2 A C -0.500 177.086 177.584 0.003 0.000 1.089 2 A CA -0.658 51.381 52.037 0.004 0.000 0.807 2 A CB 0.207 19.210 19.000 0.005 0.000 1.099 2 A HN 0.125 nan 8.150 nan 0.000 0.474 3 K N -0.092 120.309 120.400 0.002 0.000 2.155 3 K HA 0.430 4.750 4.320 -0.000 0.000 0.237 3 K C -0.554 176.046 176.600 0.000 0.000 1.040 3 K CA -0.736 55.552 56.287 0.001 0.000 0.912 3 K CB 0.839 33.340 32.500 0.001 0.000 1.137 3 K HN 0.455 nan 8.250 nan 0.000 0.498 4 L N 1.081 122.304 121.223 -0.000 0.000 2.506 4 L HA 0.243 4.583 4.340 -0.000 0.000 0.247 4 L C -0.071 176.798 176.870 -0.002 0.000 1.141 4 L CA 0.245 55.084 54.840 -0.001 0.000 0.973 4 L CB 0.598 42.657 42.059 -0.001 0.000 1.319 4 L HN 0.551 nan 8.230 nan 0.000 0.455 5 T N 0.139 114.691 114.554 -0.003 0.000 2.844 5 T HA 0.238 4.588 4.350 -0.000 0.000 0.274 5 T C 1.168 175.864 174.700 -0.006 0.000 0.991 5 T CA -0.236 61.862 62.100 -0.004 0.000 0.983 5 T CB 1.422 70.289 68.868 -0.003 0.000 1.310 5 T HN 0.557 nan 8.240 nan 0.000 0.596 6 K N 0.181 120.577 120.400 -0.007 0.000 2.009 6 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 6 K C 2.338 178.930 176.600 -0.013 0.000 1.049 6 K CA 2.011 58.293 56.287 -0.009 0.000 0.929 6 K CB -0.229 32.266 32.500 -0.008 0.000 0.714 6 K HN 0.575 nan 8.250 nan 0.000 0.440 7 R N -0.191 120.300 120.500 -0.016 0.000 2.170 7 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 7 R C 2.050 178.334 176.300 -0.026 0.000 1.145 7 R CA 1.763 57.849 56.100 -0.024 0.000 0.984 7 R CB -0.385 29.898 30.300 -0.029 0.000 0.869 7 R HN 0.213 nan 8.270 nan 0.000 0.455 8 M N 0.400 119.989 119.600 -0.019 0.000 2.357 8 M HA 0.149 4.629 4.480 -0.000 0.000 0.266 8 M C 2.171 178.464 176.300 -0.011 0.000 1.095 8 M CA 1.157 56.448 55.300 -0.015 0.000 1.156 8 M CB -0.037 32.557 32.600 -0.010 0.000 1.365 8 M HN 0.038 nan 8.290 nan 0.000 0.447 9 R N -0.415 120.080 120.500 -0.009 0.000 2.082 9 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 9 R C 2.055 178.350 176.300 -0.008 0.000 1.136 9 R CA 2.118 58.214 56.100 -0.007 0.000 0.935 9 R CB -1.333 28.963 30.300 -0.006 0.000 0.842 9 R HN 0.299 nan 8.270 nan 0.000 0.430 10 V N 0.327 120.234 119.914 -0.011 0.000 2.546 10 V HA -0.200 3.920 4.120 -0.000 0.000 0.254 10 V C 1.710 177.796 176.094 -0.014 0.000 1.076 10 V CA 1.715 64.008 62.300 -0.013 0.000 1.087 10 V CB -0.327 31.487 31.823 -0.015 0.000 0.674 10 V HN 0.328 nan 8.190 nan 0.000 0.470 11 I N -0.591 119.970 120.570 -0.016 0.000 2.585 11 I HA 0.064 4.234 4.170 -0.000 0.000 0.254 11 I C 2.479 178.591 176.117 -0.009 0.000 1.129 11 I CA 0.913 62.204 61.300 -0.016 0.000 1.455 11 I CB -1.442 36.545 38.000 -0.021 0.000 1.111 11 I HN 0.257 nan 8.210 nan 0.000 0.433 12 R N 0.918 121.415 120.500 -0.005 0.000 2.152 12 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 12 R C 1.910 178.210 176.300 0.000 0.000 1.117 12 R CA 0.795 56.895 56.100 0.001 0.000 0.981 12 R CB -0.588 29.714 30.300 0.003 0.000 0.870 12 R HN 0.537 nan 8.270 nan 0.000 0.451 13 E N 0.757 120.955 120.200 -0.003 0.000 2.285 13 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 13 E C 1.779 178.376 176.600 -0.005 0.000 0.997 13 E CA 0.733 57.131 56.400 -0.003 0.000 0.845 13 E CB 0.255 29.952 29.700 -0.005 0.000 0.782 13 E HN 0.190 nan 8.360 nan 0.000 0.491 14 K N 0.482 120.877 120.400 -0.008 0.000 2.017 14 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 14 K C 1.010 177.602 176.600 -0.013 0.000 1.035 14 K CA 1.032 57.312 56.287 -0.012 0.000 0.947 14 K CB 0.107 32.597 32.500 -0.016 0.000 0.749 14 K HN 0.079 nan 8.250 nan 0.000 0.443 15 V N 0.202 120.109 119.914 -0.013 0.000 3.134 15 V HA 0.248 4.368 4.120 -0.000 0.000 0.313 15 V C 0.009 176.100 176.094 -0.005 0.000 1.069 15 V CA -0.962 61.327 62.300 -0.018 0.000 1.048 15 V CB 1.021 32.831 31.823 -0.022 0.000 1.119 15 V HN 0.194 nan 8.190 nan 0.000 0.461 16 D N 0.627 121.020 120.400 -0.012 0.000 2.371 16 D HA 0.463 5.103 4.640 -0.000 0.000 0.242 16 D C 0.422 176.772 176.300 0.084 0.000 1.218 16 D CA 0.476 54.492 54.000 0.026 0.000 0.945 16 D CB 1.568 42.379 40.800 0.019 0.000 1.137 16 D HN 1.020 nan 8.370 nan 0.000 0.464 17 A N 0.418 123.308 122.820 0.117 0.000 2.366 17 A HA 0.195 4.515 4.320 -0.000 0.000 0.250 17 A C 0.277 177.951 177.584 0.150 0.000 1.099 17 A CA -0.170 51.931 52.037 0.107 0.000 0.794 17 A CB 0.020 19.061 19.000 0.067 0.000 1.056 17 A HN 0.461 nan 8.150 nan 0.000 0.499 18 T N 2.197 116.790 114.554 0.066 0.000 2.761 18 T HA 0.365 4.715 4.350 -0.000 0.000 0.287 18 T C 0.078 174.726 174.700 -0.086 0.000 0.931 18 T CA 0.647 62.757 62.100 0.016 0.000 1.164 18 T CB -0.484 68.384 68.868 -0.001 0.000 0.876 18 T HN 0.602 nan 8.240 nan 0.000 0.534 19 K N 2.374 122.611 120.400 -0.272 0.000 2.454 19 K HA 0.309 4.629 4.320 -0.000 0.000 0.279 19 K C -0.907 175.319 176.600 -0.622 0.000 1.020 19 K CA -1.085 54.938 56.287 -0.440 0.000 0.850 19 K CB 1.421 33.584 32.500 -0.562 0.000 1.529 19 K HN 0.344 nan 8.250 nan 0.000 0.390 20 Q N 0.730 120.203 119.800 -0.546 0.000 2.279 20 Q HA 0.374 4.714 4.340 -0.000 0.000 0.256 20 Q C -1.369 174.323 176.000 -0.513 0.000 0.937 20 Q CA -0.015 55.539 55.803 -0.414 0.000 0.933 20 Q CB 0.733 29.352 28.738 -0.197 0.000 1.189 20 Q HN 0.338 nan 8.270 nan 0.000 0.417 21 Y N -0.043 120.253 120.300 -0.007 0.000 2.576 21 Y HA 0.236 4.786 4.550 -0.000 0.000 0.346 21 Y C -0.091 175.806 175.900 -0.005 0.000 1.018 21 Y CA -1.583 56.513 58.100 -0.006 0.000 1.050 21 Y CB 1.637 40.094 38.460 -0.005 0.000 1.280 21 Y HN 0.503 nan 8.280 nan 0.000 0.474 22 D N 1.743 122.259 120.400 0.193 0.000 2.472 22 D HA -0.065 4.575 4.640 -0.000 0.000 0.237 22 D C 0.966 177.315 176.300 0.082 0.000 1.141 22 D CA 0.475 54.534 54.000 0.098 0.000 0.875 22 D CB 1.504 42.341 40.800 0.063 0.000 1.192 22 D HN 0.516 nan 8.370 nan 0.000 0.450 23 I N 2.791 123.393 120.570 0.054 0.000 2.264 23 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 23 I C 1.790 177.926 176.117 0.032 0.000 1.111 23 I CA 1.399 62.726 61.300 0.044 0.000 1.382 23 I CB -0.153 37.866 38.000 0.032 0.000 1.060 23 I HN 0.317 nan 8.210 nan 0.000 0.418 24 N N 0.169 118.883 118.700 0.022 0.000 2.142 24 N HA -0.234 4.506 4.740 -0.000 0.000 0.186 24 N C 1.885 177.391 175.510 -0.008 0.000 1.023 24 N CA 1.620 54.675 53.050 0.008 0.000 0.852 24 N CB -0.195 38.295 38.487 0.006 0.000 0.998 24 N HN 0.569 nan 8.380 nan 0.000 0.424 25 E N 0.899 121.088 120.200 -0.018 0.000 2.072 25 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 25 E C 1.948 178.498 176.600 -0.082 0.000 0.982 25 E CA 0.864 57.221 56.400 -0.073 0.000 0.803 25 E CB -0.021 29.611 29.700 -0.113 0.000 0.755 25 E HN 0.263 nan 8.360 nan 0.000 0.453 26 A N 1.432 124.254 122.820 0.005 0.000 1.884 26 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 26 A C 2.210 179.807 177.584 0.022 0.000 1.197 26 A CA 1.902 53.976 52.037 0.061 0.000 0.637 26 A CB -0.900 18.170 19.000 0.118 0.000 0.827 26 A HN 0.393 nan 8.150 nan 0.000 0.450 27 I N -0.597 119.981 120.570 0.014 0.000 2.226 27 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 27 I C 3.010 179.122 176.117 -0.007 0.000 1.100 27 I CA 1.024 62.328 61.300 0.007 0.000 1.374 27 I CB -0.485 37.523 38.000 0.013 0.000 1.057 27 I HN 0.402 nan 8.210 nan 0.000 0.413 28 A N 0.875 123.682 122.820 -0.021 0.000 1.883 28 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 28 A C 2.262 179.819 177.584 -0.046 0.000 1.186 28 A CA 1.710 53.727 52.037 -0.033 0.000 0.624 28 A CB -0.849 18.125 19.000 -0.044 0.000 0.822 28 A HN 0.387 nan 8.150 nan 0.000 0.444 29 L N -0.915 120.267 121.223 -0.069 0.000 2.017 29 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 29 L C 2.277 179.124 176.870 -0.038 0.000 1.073 29 L CA 2.008 56.799 54.840 -0.082 0.000 0.745 29 L CB -0.658 41.317 42.059 -0.140 0.000 0.894 29 L HN 0.337 nan 8.230 nan 0.000 0.432 30 L N -0.315 120.898 121.223 -0.018 0.000 2.042 30 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 30 L C 2.528 179.389 176.870 -0.017 0.000 1.076 30 L CA 1.861 56.697 54.840 -0.006 0.000 0.749 30 L CB -0.534 41.526 42.059 0.002 0.000 0.893 30 L HN 0.247 nan 8.230 nan 0.000 0.432 31 K N -0.537 119.852 120.400 -0.018 0.000 2.074 31 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 31 K C 1.872 178.457 176.600 -0.025 0.000 1.048 31 K CA 2.022 58.297 56.287 -0.019 0.000 0.926 31 K CB -0.171 32.323 32.500 -0.011 0.000 0.713 31 K HN 0.479 nan 8.250 nan 0.000 0.444 32 E N 0.285 120.469 120.200 -0.027 0.000 2.435 32 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 32 E C 1.557 178.140 176.600 -0.029 0.000 1.029 32 E CA 0.134 56.517 56.400 -0.029 0.000 0.865 32 E CB 0.096 29.777 29.700 -0.031 0.000 0.833 32 E HN 0.096 nan 8.360 nan 0.000 0.510 33 L N 1.071 122.279 121.223 -0.025 0.000 2.450 33 L HA -0.004 4.336 4.340 -0.000 0.000 0.224 33 L C 0.742 177.592 176.870 -0.032 0.000 1.149 33 L CA 0.561 55.388 54.840 -0.021 0.000 0.816 33 L CB -0.428 41.626 42.059 -0.008 0.000 0.932 33 L HN -0.108 nan 8.230 nan 0.000 0.449 34 A N -2.006 120.788 122.820 -0.043 0.000 2.322 34 A HA 0.447 4.767 4.320 -0.000 0.000 0.269 34 A C 1.062 178.599 177.584 -0.078 0.000 1.094 34 A CA 0.423 52.421 52.037 -0.066 0.000 0.807 34 A CB 0.626 19.584 19.000 -0.070 0.000 1.047 34 A HN 0.250 nan 8.150 nan 0.000 0.487 35 T N -0.334 114.154 114.554 -0.110 0.000 3.051 35 T HA 0.418 4.768 4.350 -0.000 0.000 0.254 35 T C 0.912 175.518 174.700 -0.156 0.000 0.916 35 T CA 0.965 63.000 62.100 -0.107 0.000 0.894 35 T CB -0.564 68.256 68.868 -0.081 0.000 1.251 35 T HN 1.277 nan 8.240 nan 0.000 0.517 36 A N 1.508 124.174 122.820 -0.256 0.000 2.387 36 A HA 0.385 4.705 4.320 -0.000 0.000 0.251 36 A C 1.450 178.826 177.584 -0.346 0.000 1.113 36 A CA 0.318 52.109 52.037 -0.410 0.000 0.794 36 A CB 0.111 18.602 19.000 -0.847 0.000 1.069 36 A HN 0.467 nan 8.150 nan 0.000 0.506 37 K N -0.831 119.368 120.400 -0.335 0.000 2.098 37 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 37 K C 0.251 176.828 176.600 -0.038 0.000 1.051 37 K CA 0.723 56.946 56.287 -0.106 0.000 0.957 37 K CB -0.234 32.294 32.500 0.047 0.000 0.738 37 K HN 0.654 nan 8.250 nan 0.000 0.447 38 F N 1.064 121.014 119.950 -0.000 0.000 2.378 38 F HA 0.297 4.824 4.527 -0.000 0.000 0.319 38 F C 0.064 175.864 175.800 0.000 0.000 1.155 38 F CA -1.803 56.197 58.000 0.001 0.000 1.157 38 F CB 0.082 39.081 39.000 -0.001 0.000 1.252 38 F HN -0.241 nan 8.300 nan 0.000 0.550 39 V N -0.131 119.860 119.914 0.129 0.000 2.521 39 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 39 V C -0.029 176.109 176.094 0.073 0.000 1.034 39 V CA -0.789 61.538 62.300 0.045 0.000 1.045 39 V CB 0.027 31.890 31.823 0.067 0.000 0.974 39 V HN 0.885 nan 8.190 nan 0.000 0.480 40 E N 3.298 123.475 120.200 -0.039 0.000 2.371 40 E HA 0.359 4.709 4.350 -0.000 0.000 0.257 40 E C -0.066 176.536 176.600 0.005 0.000 1.134 40 E CA -0.443 55.953 56.400 -0.007 0.000 0.919 40 E CB 0.929 30.577 29.700 -0.085 0.000 1.025 40 E HN 0.831 nan 8.360 nan 0.000 0.438 41 S N 0.792 116.502 115.700 0.016 0.000 2.499 41 S HA 0.246 4.716 4.470 -0.000 0.000 0.279 41 S C -0.410 174.160 174.600 -0.049 0.000 1.219 41 S CA -0.746 57.434 58.200 -0.033 0.000 1.062 41 S CB 1.090 64.285 63.200 -0.009 0.000 0.978 41 S HN 0.200 nan 8.310 nan 0.000 0.489 42 V N 3.951 123.810 119.914 -0.091 0.000 2.439 42 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 42 V C -0.157 175.909 176.094 -0.047 0.000 1.039 42 V CA -0.673 61.586 62.300 -0.068 0.000 0.913 42 V CB 1.373 33.146 31.823 -0.083 0.000 0.983 42 V HN 0.998 nan 8.190 nan 0.000 0.460 43 D N 3.136 123.530 120.400 -0.010 0.000 2.419 43 D HA 0.606 5.246 4.640 -0.000 0.000 0.234 43 D C -0.998 175.316 176.300 0.023 0.000 1.014 43 D CA -0.721 53.289 54.000 0.018 0.000 0.919 43 D CB 2.246 43.073 40.800 0.046 0.000 1.366 43 D HN 0.328 nan 8.370 nan 0.000 0.490 44 V N 0.129 120.060 119.914 0.028 0.000 2.459 44 V HA 0.690 4.810 4.120 -0.000 0.000 0.295 44 V C -0.750 175.352 176.094 0.012 0.000 1.029 44 V CA -0.606 61.701 62.300 0.011 0.000 0.874 44 V CB 1.223 33.040 31.823 -0.010 0.000 0.985 44 V HN 0.896 nan 8.190 nan 0.000 0.438 45 A N 6.547 129.349 122.820 -0.032 0.000 2.394 45 A HA 0.682 5.002 4.320 -0.000 0.000 0.333 45 A C -0.676 176.830 177.584 -0.131 0.000 1.397 45 A CA -0.412 51.537 52.037 -0.147 0.000 0.884 45 A CB 0.589 19.484 19.000 -0.175 0.000 1.147 45 A HN 0.758 nan 8.150 nan 0.000 0.505 46 V N 3.724 123.562 119.914 -0.127 0.000 2.406 46 V HA 0.168 4.288 4.120 -0.000 0.000 0.272 46 V C 0.181 176.197 176.094 -0.130 0.000 1.043 46 V CA -0.732 61.503 62.300 -0.108 0.000 0.915 46 V CB 0.918 32.684 31.823 -0.095 0.000 0.988 46 V HN 0.808 nan 8.190 nan 0.000 0.466 47 N N 5.566 124.193 118.700 -0.122 0.000 2.420 47 N HA 0.417 5.157 4.740 -0.000 0.000 0.249 47 N C -0.761 174.661 175.510 -0.147 0.000 1.033 47 N CA -0.305 52.668 53.050 -0.127 0.000 0.944 47 N CB 1.691 40.114 38.487 -0.108 0.000 1.113 47 N HN 0.525 nan 8.380 nan 0.000 0.502 48 L N 0.467 121.585 121.223 -0.175 0.000 2.360 48 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 48 L C 1.356 178.064 176.870 -0.270 0.000 1.057 48 L CA -0.770 53.902 54.840 -0.281 0.000 0.803 48 L CB 1.169 43.055 42.059 -0.288 0.000 1.207 48 L HN 0.501 nan 8.230 nan 0.000 0.445 49 G N 3.586 112.170 108.800 -0.361 0.000 3.714 49 G HA2 0.483 4.443 3.960 -0.000 0.000 0.276 49 G HA3 0.483 4.443 3.960 -0.000 0.000 0.276 49 G C -0.218 174.558 174.900 -0.207 0.000 1.058 49 G CA -0.178 44.788 45.100 -0.223 0.000 1.700 49 G HN 0.498 nan 8.290 nan 0.000 0.605 50 I N -2.867 117.610 120.570 -0.154 0.000 2.957 50 I HA 0.526 4.696 4.170 -0.000 0.000 0.310 50 I C -0.984 175.112 176.117 -0.035 0.000 1.063 50 I CA -1.380 59.884 61.300 -0.061 0.000 1.033 50 I CB 2.319 40.307 38.000 -0.020 0.000 1.230 50 I HN -0.131 nan 8.210 nan 0.000 0.447 51 D N 3.891 124.287 120.400 -0.006 0.000 2.338 51 D HA 0.302 4.942 4.640 -0.000 0.000 0.255 51 D C -0.148 176.156 176.300 0.006 0.000 1.237 51 D CA 0.124 54.124 54.000 -0.000 0.000 0.883 51 D CB 1.637 42.443 40.800 0.009 0.000 1.087 51 D HN 0.701 nan 8.370 nan 0.000 0.485 52 A N 4.272 127.093 122.820 0.001 0.000 2.316 52 A HA 0.252 4.572 4.320 -0.000 0.000 0.311 52 A C 0.862 178.453 177.584 0.011 0.000 1.339 52 A CA -0.591 51.451 52.037 0.008 0.000 0.960 52 A CB 0.774 19.776 19.000 0.003 0.000 1.152 52 A HN 0.372 nan 8.150 nan 0.000 0.547 53 R N 2.017 122.527 120.500 0.016 0.000 1.589 53 R HA 0.426 4.766 4.340 -0.000 0.000 0.112 53 R C 0.694 177.004 176.300 0.018 0.000 1.790 53 R CA 0.278 56.388 56.100 0.016 0.000 1.885 53 R CB -0.465 29.846 30.300 0.017 0.000 1.244 53 R HN 0.723 nan 8.270 nan 0.000 0.571 54 K N -0.376 120.035 120.400 0.019 0.000 2.524 54 K HA 0.282 4.602 4.320 -0.000 0.000 0.210 54 K C 1.716 178.330 176.600 0.022 0.000 1.340 54 K CA 0.039 56.338 56.287 0.020 0.000 0.880 54 K CB 0.420 32.929 32.500 0.016 0.000 1.616 54 K HN 0.071 nan 8.250 nan 0.000 0.457 55 S N 1.857 117.570 115.700 0.021 0.000 2.646 55 S HA -0.055 4.415 4.470 -0.000 0.000 0.192 55 S C 0.922 175.537 174.600 0.025 0.000 1.218 55 S CA 0.453 58.666 58.200 0.021 0.000 1.545 55 S CB -0.251 62.959 63.200 0.017 0.000 0.737 55 S HN 0.410 nan 8.310 nan 0.000 0.467 56 D N 0.774 121.188 120.400 0.023 0.000 2.403 56 D HA -0.113 4.527 4.640 -0.000 0.000 0.227 56 D C 1.465 177.785 176.300 0.033 0.000 0.995 56 D CA 0.454 54.470 54.000 0.026 0.000 0.928 56 D CB -0.228 40.585 40.800 0.021 0.000 0.887 56 D HN 0.178 nan 8.370 nan 0.000 0.529 57 Q N 0.760 120.580 119.800 0.034 0.000 2.172 57 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 57 Q C 0.185 176.216 176.000 0.052 0.000 0.964 57 Q CA 0.653 56.481 55.803 0.041 0.000 0.855 57 Q CB -0.117 28.641 28.738 0.033 0.000 0.918 57 Q HN 0.161 nan 8.270 nan 0.000 0.444 58 N N -0.897 117.832 118.700 0.048 0.000 2.399 58 N HA 0.141 4.881 4.740 -0.000 0.000 0.250 58 N C -1.219 174.336 175.510 0.075 0.000 1.272 58 N CA -0.194 52.890 53.050 0.058 0.000 0.928 58 N CB 0.809 39.325 38.487 0.049 0.000 1.158 58 N HN -0.121 nan 8.380 nan 0.000 0.463 59 V N 1.217 121.190 119.914 0.097 0.000 2.364 59 V HA 0.381 4.501 4.120 -0.000 0.000 0.272 59 V C 0.315 176.491 176.094 0.137 0.000 1.036 59 V CA -0.347 62.033 62.300 0.134 0.000 0.880 59 V CB 0.125 32.049 31.823 0.168 0.000 0.991 59 V HN 0.520 nan 8.190 nan 0.000 0.460 60 R N 3.374 123.934 120.500 0.100 0.000 2.512 60 R HA 0.663 5.003 4.340 -0.000 0.000 0.291 60 R C -0.241 176.022 176.300 -0.063 0.000 1.097 60 R CA 0.023 56.148 56.100 0.042 0.000 0.940 60 R CB 1.891 32.207 30.300 0.027 0.000 1.198 60 R HN 0.897 nan 8.270 nan 0.000 0.429 61 G N 1.379 110.012 108.800 -0.279 0.000 2.494 61 G HA2 0.679 4.639 3.960 -0.000 0.000 0.308 61 G HA3 0.679 4.639 3.960 -0.000 0.000 0.308 61 G C -1.918 172.460 174.900 -0.869 0.000 1.263 61 G CA -0.081 44.770 45.100 -0.414 0.000 0.840 61 G HN 0.718 nan 8.290 nan 0.000 0.479 62 A N -1.113 121.311 122.820 -0.661 0.000 2.540 62 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 62 A C -0.826 176.689 177.584 -0.116 0.000 1.056 62 A CA 0.177 51.934 52.037 -0.466 0.000 0.700 62 A CB 1.718 20.586 19.000 -0.220 0.000 1.280 62 A HN 1.349 nan 8.150 nan 0.000 0.398 63 T N 0.790 115.402 114.554 0.097 0.000 2.893 63 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 63 T C -0.739 174.030 174.700 0.115 0.000 1.028 63 T CA -0.287 61.909 62.100 0.159 0.000 0.995 63 T CB 1.223 70.242 68.868 0.252 0.000 1.051 63 T HN 0.990 nan 8.240 nan 0.000 0.470 64 V N 5.553 125.515 119.914 0.080 0.000 2.488 64 V HA 0.343 4.463 4.120 -0.000 0.000 0.277 64 V C 0.598 176.736 176.094 0.073 0.000 1.046 64 V CA -0.564 61.775 62.300 0.065 0.000 0.986 64 V CB 0.240 32.086 31.823 0.039 0.000 0.989 64 V HN 0.716 nan 8.190 nan 0.000 0.475 65 L N 7.188 128.462 121.223 0.086 0.000 2.453 65 L HA 0.276 4.616 4.340 -0.000 0.000 0.261 65 L C -0.668 176.219 176.870 0.029 0.000 1.179 65 L CA -1.337 53.556 54.840 0.088 0.000 0.813 65 L CB 0.639 42.782 42.059 0.139 0.000 1.110 65 L HN 0.478 nan 8.230 nan 0.000 0.466 66 P HA -0.067 nan 4.420 nan 0.000 0.239 66 P C -0.012 176.993 177.300 -0.493 0.000 1.184 66 P CA 1.385 64.348 63.100 -0.228 0.000 0.760 66 P CB 0.211 31.749 31.700 -0.269 0.000 0.884 67 H N -2.094 117.023 119.070 0.077 0.000 3.393 67 H HA 0.424 4.979 4.556 -0.000 0.000 0.302 67 H C 0.502 175.913 175.328 0.138 0.000 1.650 67 H CA -0.617 55.471 56.048 0.067 0.000 1.208 67 H CB 0.160 29.955 29.762 0.054 0.000 1.770 67 H HN -0.128 nan 8.280 nan 0.000 0.662 68 G N -0.099 108.914 108.800 0.355 0.000 2.634 68 G HA2 0.311 4.271 3.960 -0.000 0.000 0.255 68 G HA3 0.311 4.271 3.960 -0.000 0.000 0.255 68 G C 0.327 175.461 174.900 0.389 0.000 1.205 68 G CA 0.302 45.631 45.100 0.381 0.000 0.884 68 G HN 0.412 nan 8.290 nan 0.000 0.549 69 T N -1.518 113.170 114.554 0.224 0.000 2.898 69 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 69 T C 1.956 176.671 174.700 0.025 0.000 1.059 69 T CA 0.722 62.887 62.100 0.109 0.000 0.958 69 T CB 0.670 69.593 68.868 0.090 0.000 1.594 69 T HN 0.534 nan 8.240 nan 0.000 0.598 70 G N 0.274 109.065 108.800 -0.014 0.000 2.433 70 G HA2 0.029 3.989 3.960 -0.000 0.000 0.216 70 G HA3 0.029 3.989 3.960 -0.000 0.000 0.216 70 G C 0.788 175.686 174.900 -0.004 0.000 1.186 70 G CA 0.667 45.739 45.100 -0.045 0.000 0.779 70 G HN 0.641 nan 8.290 nan 0.000 0.543 71 R N -0.958 119.555 120.500 0.022 0.000 2.944 71 R HA 0.595 4.934 4.340 -0.000 0.000 0.233 71 R C -0.693 175.640 176.300 0.055 0.000 1.346 71 R CA -0.608 55.510 56.100 0.030 0.000 1.082 71 R CB 0.923 31.229 30.300 0.010 0.000 1.434 71 R HN 0.104 nan 8.270 nan 0.000 0.510 72 S N 0.375 116.104 115.700 0.048 0.000 2.499 72 S HA 0.242 4.712 4.470 -0.000 0.000 0.279 72 S C -0.376 174.250 174.600 0.044 0.000 1.219 72 S CA -0.667 57.566 58.200 0.055 0.000 1.062 72 S CB 0.782 64.011 63.200 0.048 0.000 0.978 72 S HN 0.278 nan 8.310 nan 0.000 0.489 73 V N 6.707 126.653 119.914 0.053 0.000 2.427 73 V HA 0.382 4.502 4.120 -0.000 0.000 0.268 73 V C 0.561 176.689 176.094 0.055 0.000 1.046 73 V CA -0.346 61.986 62.300 0.052 0.000 0.970 73 V CB 0.444 32.301 31.823 0.057 0.000 1.001 73 V HN 0.780 nan 8.190 nan 0.000 0.476 74 R N 4.072 124.610 120.500 0.062 0.000 2.460 74 R HA 0.768 5.108 4.340 -0.000 0.000 0.303 74 R C -1.675 174.697 176.300 0.119 0.000 0.968 74 R CA -0.444 55.711 56.100 0.091 0.000 0.889 74 R CB 1.859 32.215 30.300 0.092 0.000 1.123 74 R HN 0.526 nan 8.270 nan 0.000 0.455 75 V N 2.876 122.867 119.914 0.129 0.000 2.623 75 V HA 0.704 4.824 4.120 -0.000 0.000 0.304 75 V C -0.849 175.287 176.094 0.071 0.000 1.054 75 V CA -0.838 61.517 62.300 0.092 0.000 0.882 75 V CB 1.639 33.495 31.823 0.055 0.000 1.002 75 V HN 0.946 nan 8.190 nan 0.000 0.424 76 A N 4.050 126.884 122.820 0.023 0.000 2.356 76 A HA 0.893 5.213 4.320 -0.000 0.000 0.310 76 A C -0.953 176.584 177.584 -0.079 0.000 1.075 76 A CA -0.612 51.338 52.037 -0.145 0.000 0.746 76 A CB 1.869 20.648 19.000 -0.368 0.000 1.221 76 A HN 0.751 nan 8.150 nan 0.000 0.443 77 V N 2.754 122.623 119.914 -0.075 0.000 2.347 77 V HA 0.278 4.398 4.120 -0.000 0.000 0.280 77 V C -0.302 175.834 176.094 0.070 0.000 1.021 77 V CA -0.242 62.059 62.300 0.002 0.000 0.847 77 V CB 0.773 32.594 31.823 -0.004 0.000 0.990 77 V HN 0.789 nan 8.190 nan 0.000 0.444 78 F N 4.572 124.478 119.950 -0.073 0.000 2.438 78 F HA 0.538 5.065 4.527 -0.000 0.000 0.360 78 F C 0.343 176.116 175.800 -0.046 0.000 1.118 78 F CA 0.300 58.263 58.000 -0.062 0.000 1.164 78 F CB 0.599 39.573 39.000 -0.044 0.000 1.131 78 F HN 0.554 nan 8.300 nan 0.000 0.527 79 T N 5.392 119.877 114.554 -0.115 0.000 3.105 79 T HA 0.105 4.455 4.350 -0.000 0.000 0.321 79 T C -0.008 174.580 174.700 -0.186 0.000 1.135 79 T CA -0.461 61.520 62.100 -0.197 0.000 1.053 79 T CB 2.003 70.817 68.868 -0.090 0.000 1.133 79 T HN 0.868 nan 8.240 nan 0.000 0.463 80 Q N 2.850 122.523 119.800 -0.212 0.000 2.349 80 Q HA 0.419 4.759 4.340 -0.000 0.000 0.209 80 Q C 0.564 176.506 176.000 -0.096 0.000 0.920 80 Q CA 0.368 56.074 55.803 -0.160 0.000 0.901 80 Q CB 0.478 29.102 28.738 -0.191 0.000 1.021 80 Q HN 0.824 nan 8.270 nan 0.000 0.519 81 G N 0.049 108.793 108.800 -0.092 0.000 2.505 81 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 81 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 81 G C -1.373 173.491 174.900 -0.059 0.000 1.332 81 G CA 0.049 45.111 45.100 -0.063 0.000 1.286 81 G HN 0.315 nan 8.290 nan 0.000 0.606 82 A N 2.024 124.814 122.820 -0.049 0.000 3.281 82 A HA 0.731 5.051 4.320 -0.000 0.000 0.302 82 A C -0.597 176.969 177.584 -0.031 0.000 1.115 82 A CA -0.860 51.152 52.037 -0.042 0.000 0.595 82 A CB 0.133 19.105 19.000 -0.047 0.000 1.518 82 A HN 0.683 nan 8.150 nan 0.000 0.674 83 N N 1.011 119.695 118.700 -0.027 0.000 2.671 83 N HA 0.414 5.154 4.740 -0.000 0.000 0.274 83 N C 0.842 176.341 175.510 -0.019 0.000 1.188 83 N CA 0.355 53.393 53.050 -0.020 0.000 1.065 83 N CB 1.105 39.582 38.487 -0.016 0.000 1.415 83 N HN 0.739 nan 8.380 nan 0.000 0.511 84 A N 1.712 124.520 122.820 -0.020 0.000 1.898 84 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 84 A C 1.989 179.564 177.584 -0.014 0.000 1.181 84 A CA 0.981 53.007 52.037 -0.019 0.000 0.620 84 A CB 0.026 19.015 19.000 -0.019 0.000 0.819 84 A HN 0.412 nan 8.150 nan 0.000 0.442 85 E N -0.006 120.187 120.200 -0.011 0.000 2.208 85 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 85 E C 2.170 178.766 176.600 -0.007 0.000 0.988 85 E CA 0.965 57.360 56.400 -0.008 0.000 0.828 85 E CB -0.458 29.238 29.700 -0.007 0.000 0.763 85 E HN 0.582 nan 8.360 nan 0.000 0.478 86 A N 1.344 124.160 122.820 -0.008 0.000 1.969 86 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 86 A C 2.347 179.929 177.584 -0.004 0.000 1.169 86 A CA 1.592 53.625 52.037 -0.006 0.000 0.635 86 A CB -0.272 18.724 19.000 -0.007 0.000 0.810 86 A HN 0.245 nan 8.150 nan 0.000 0.445 87 A N -0.166 122.650 122.820 -0.006 0.000 1.970 87 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 87 A C 2.034 179.616 177.584 -0.004 0.000 1.170 87 A CA 1.440 53.474 52.037 -0.006 0.000 0.645 87 A CB -0.281 18.712 19.000 -0.011 0.000 0.816 87 A HN 0.506 nan 8.150 nan 0.000 0.447 88 K N -0.040 120.358 120.400 -0.005 0.000 2.148 88 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 88 K C 2.171 178.772 176.600 0.002 0.000 1.050 88 K CA 1.013 57.299 56.287 -0.001 0.000 0.942 88 K CB -0.220 32.278 32.500 -0.003 0.000 0.724 88 K HN 0.428 nan 8.250 nan 0.000 0.446 89 A N 1.299 124.119 122.820 0.001 0.000 1.898 89 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 89 A C 2.327 179.914 177.584 0.005 0.000 1.183 89 A CA 1.485 53.524 52.037 0.003 0.000 0.622 89 A CB -0.497 18.503 19.000 0.001 0.000 0.824 89 A HN 0.286 nan 8.150 nan 0.000 0.444 90 A N -1.613 121.210 122.820 0.005 0.000 1.929 90 A HA 0.385 4.705 4.320 -0.000 0.000 0.216 90 A C 1.655 179.246 177.584 0.012 0.000 1.176 90 A CA 1.670 53.712 52.037 0.008 0.000 0.628 90 A CB -0.615 18.389 19.000 0.006 0.000 0.816 90 A HN 1.878 nan 8.150 nan 0.000 0.444 91 G N -2.184 106.625 108.800 0.014 0.000 2.330 91 G HA2 0.362 4.322 3.960 -0.000 0.000 0.125 91 G HA3 0.362 4.322 3.960 -0.000 0.000 0.125 91 G C -0.056 174.858 174.900 0.024 0.000 1.060 91 G CA -0.048 45.064 45.100 0.020 0.000 0.743 91 G HN 1.299 nan 8.290 nan 0.000 0.480 92 A N -0.107 122.723 122.820 0.017 0.000 2.309 92 A HA 0.771 5.091 4.320 -0.000 0.000 0.290 92 A C 1.080 178.673 177.584 0.016 0.000 1.206 92 A CA 0.740 52.785 52.037 0.013 0.000 0.850 92 A CB 0.851 19.847 19.000 -0.006 0.000 1.118 92 A HN 0.510 nan 8.150 nan 0.000 0.523 93 E N 1.875 122.100 120.200 0.041 0.000 2.023 93 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 93 E C 0.226 176.829 176.600 0.005 0.000 1.003 93 E CA 1.497 57.939 56.400 0.070 0.000 0.809 93 E CB -0.042 29.771 29.700 0.189 0.000 0.755 93 E HN 0.610 nan 8.360 nan 0.000 0.449 94 L N 0.178 121.319 121.223 -0.138 0.000 2.381 94 L HA 0.461 4.801 4.340 -0.000 0.000 0.274 94 L C -1.646 175.101 176.870 -0.205 0.000 0.988 94 L CA -0.875 53.807 54.840 -0.262 0.000 0.824 94 L CB 2.243 43.895 42.059 -0.678 0.000 1.263 94 L HN -0.144 nan 8.230 nan 0.000 0.410 95 V N 4.290 124.134 119.914 -0.117 0.000 2.376 95 V HA 0.918 5.038 4.120 -0.000 0.000 0.287 95 V C 0.201 176.264 176.094 -0.052 0.000 1.015 95 V CA -0.137 62.117 62.300 -0.076 0.000 0.834 95 V CB 1.112 32.910 31.823 -0.042 0.000 1.001 95 V HN 0.952 nan 8.190 nan 0.000 0.428 96 G N 3.100 111.885 108.800 -0.025 0.000 2.760 96 G HA2 0.487 4.447 3.960 -0.000 0.000 0.296 96 G HA3 0.487 4.447 3.960 -0.000 0.000 0.296 96 G C -0.341 174.624 174.900 0.110 0.000 1.427 96 G CA -0.462 44.641 45.100 0.004 0.000 1.109 96 G HN 0.516 nan 8.290 nan 0.000 0.553 97 M N 1.400 121.067 119.600 0.111 0.000 2.191 97 M HA 0.237 4.717 4.480 -0.000 0.000 0.262 97 M C 1.911 178.351 176.300 0.233 0.000 1.083 97 M CA 1.855 57.274 55.300 0.197 0.000 1.154 97 M CB -0.113 32.519 32.600 0.053 0.000 1.344 97 M HN 0.568 nan 8.290 nan 0.000 0.431 98 E N -0.597 119.668 120.200 0.108 0.000 2.250 98 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 98 E C 1.228 177.861 176.600 0.054 0.000 0.986 98 E CA 1.026 57.475 56.400 0.082 0.000 0.849 98 E CB -0.029 29.701 29.700 0.049 0.000 0.797 98 E HN 0.571 nan 8.360 nan 0.000 0.482 99 D N 0.617 121.039 120.400 0.036 0.000 2.224 99 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 99 D C 1.676 177.968 176.300 -0.014 0.000 0.965 99 D CA 0.716 54.726 54.000 0.017 0.000 0.852 99 D CB 0.256 41.062 40.800 0.010 0.000 0.947 99 D HN 0.064 nan 8.370 nan 0.000 0.494 100 L N -0.209 120.982 121.223 -0.053 0.000 2.298 100 L HA 0.206 4.546 4.340 -0.000 0.000 0.209 100 L C 2.308 178.956 176.870 -0.369 0.000 1.084 100 L CA 0.249 54.959 54.840 -0.217 0.000 0.816 100 L CB -0.166 41.718 42.059 -0.292 0.000 0.967 100 L HN -0.004 nan 8.230 nan 0.000 0.460 101 A N 0.549 123.297 122.820 -0.122 0.000 1.851 101 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 101 A C 1.890 179.453 177.584 -0.036 0.000 1.195 101 A CA 2.298 54.334 52.037 -0.003 0.000 0.622 101 A CB -0.771 18.348 19.000 0.197 0.000 0.831 101 A HN 0.388 nan 8.150 nan 0.000 0.444 102 D N -0.703 119.691 120.400 -0.009 0.000 2.160 102 D HA -0.246 4.394 4.640 -0.000 0.000 0.189 102 D C 2.157 178.438 176.300 -0.032 0.000 1.003 102 D CA 2.173 56.165 54.000 -0.012 0.000 0.846 102 D CB -0.320 40.482 40.800 0.004 0.000 0.949 102 D HN 0.620 nan 8.370 nan 0.000 0.446 103 Q N -0.450 119.322 119.800 -0.046 0.000 2.133 103 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 103 Q C 2.583 178.536 176.000 -0.079 0.000 0.991 103 Q CA 1.432 57.205 55.803 -0.050 0.000 0.867 103 Q CB -0.242 28.475 28.738 -0.034 0.000 0.911 103 Q HN 0.494 nan 8.270 nan 0.000 0.417 104 I N 0.713 121.201 120.570 -0.137 0.000 2.127 104 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 104 I C 1.871 177.955 176.117 -0.055 0.000 1.075 104 I CA 1.415 62.643 61.300 -0.121 0.000 1.334 104 I CB -0.228 37.662 38.000 -0.184 0.000 1.040 104 I HN 0.087 nan 8.210 nan 0.000 0.405 105 K N 0.336 120.715 120.400 -0.034 0.000 2.525 105 K HA -0.073 4.247 4.320 -0.000 0.000 0.192 105 K C 1.805 178.399 176.600 -0.011 0.000 1.029 105 K CA 0.280 56.560 56.287 -0.011 0.000 1.029 105 K CB 0.140 32.642 32.500 0.005 0.000 0.814 105 K HN 0.252 nan 8.250 nan 0.000 0.503 106 K N -0.338 120.051 120.400 -0.018 0.000 2.056 106 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 106 K C 1.026 177.617 176.600 -0.015 0.000 1.035 106 K CA 1.393 57.672 56.287 -0.014 0.000 0.955 106 K CB 0.371 32.862 32.500 -0.015 0.000 0.769 106 K HN 0.195 nan 8.250 nan 0.000 0.447 107 G N 0.747 109.535 108.800 -0.021 0.000 2.273 107 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.162 107 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.162 107 G C -0.500 174.388 174.900 -0.021 0.000 1.006 107 G CA -0.028 45.061 45.100 -0.019 0.000 0.704 107 G HN 0.341 nan 8.290 nan 0.000 0.487 108 E N 0.182 120.368 120.200 -0.023 0.000 2.317 108 E HA 0.567 4.917 4.350 -0.000 0.000 0.270 108 E C -0.423 176.163 176.600 -0.023 0.000 0.899 108 E CA -0.866 55.520 56.400 -0.023 0.000 0.814 108 E CB 0.805 30.492 29.700 -0.022 0.000 1.296 108 E HN 0.109 nan 8.360 nan 0.000 0.404 109 M N 3.509 123.096 119.600 -0.022 0.000 2.211 109 M HA 0.308 4.788 4.480 -0.000 0.000 0.356 109 M C -0.231 176.054 176.300 -0.026 0.000 1.216 109 M CA 0.473 55.768 55.300 -0.009 0.000 1.134 109 M CB 0.710 33.307 32.600 -0.004 0.000 1.564 109 M HN 0.570 nan 8.290 nan 0.000 0.463 110 N N 2.157 120.836 118.700 -0.035 0.000 2.508 110 N HA 0.200 4.940 4.740 -0.000 0.000 0.186 110 N C -0.679 174.661 175.510 -0.282 0.000 1.034 110 N CA 0.129 53.081 53.050 -0.164 0.000 0.885 110 N CB 0.015 38.359 38.487 -0.239 0.000 1.135 110 N HN 0.496 nan 8.380 nan 0.000 0.435 111 F N 2.190 122.120 119.950 -0.034 0.000 2.607 111 F HA -0.035 4.492 4.527 -0.000 0.000 0.374 111 F C 1.448 177.233 175.800 -0.025 0.000 1.104 111 F CA 0.037 58.021 58.000 -0.027 0.000 1.296 111 F CB 0.472 39.456 39.000 -0.027 0.000 1.085 111 F HN 0.046 nan 8.300 nan 0.000 0.584 112 D N 1.527 121.986 120.400 0.098 0.000 2.096 112 D HA -0.055 4.585 4.640 -0.000 0.000 0.207 112 D C 0.304 176.650 176.300 0.077 0.000 0.976 112 D CA 1.266 55.302 54.000 0.060 0.000 0.875 112 D CB -0.192 40.629 40.800 0.035 0.000 1.009 112 D HN 0.088 nan 8.370 nan 0.000 0.449 113 V N 2.382 122.346 119.914 0.084 0.000 2.368 113 V HA 0.161 4.281 4.120 -0.000 0.000 0.266 113 V C 0.182 176.316 176.094 0.067 0.000 1.045 113 V CA -0.455 61.882 62.300 0.062 0.000 0.899 113 V CB 1.363 33.218 31.823 0.052 0.000 1.006 113 V HN -0.090 nan 8.190 nan 0.000 0.470 114 V N 6.680 126.627 119.914 0.054 0.000 2.368 114 V HA 0.326 4.446 4.120 -0.000 0.000 0.266 114 V C 0.222 176.347 176.094 0.051 0.000 1.045 114 V CA -0.363 61.964 62.300 0.044 0.000 0.899 114 V CB 0.930 32.765 31.823 0.019 0.000 1.006 114 V HN 0.555 nan 8.190 nan 0.000 0.470 115 I N 4.417 125.019 120.570 0.053 0.000 2.396 115 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 115 I C 0.536 176.712 176.117 0.098 0.000 0.999 115 I CA -0.030 61.303 61.300 0.054 0.000 1.310 115 I CB 1.255 39.274 38.000 0.032 0.000 1.404 115 I HN 0.669 nan 8.210 nan 0.000 0.496 116 A N 4.892 127.772 122.820 0.100 0.000 2.384 116 A HA 0.778 5.098 4.320 -0.000 0.000 0.312 116 A C -0.109 177.479 177.584 0.006 0.000 1.113 116 A CA -0.492 51.616 52.037 0.119 0.000 0.779 116 A CB 1.467 20.599 19.000 0.220 0.000 1.307 116 A HN 0.733 nan 8.150 nan 0.000 0.436 117 S N 0.476 116.125 115.700 -0.085 0.000 2.654 117 S HA 0.580 5.050 4.470 -0.000 0.000 0.283 117 S C -2.301 172.249 174.600 -0.085 0.000 1.180 117 S CA -1.174 56.971 58.200 -0.091 0.000 1.021 117 S CB 1.202 64.328 63.200 -0.125 0.000 1.018 117 S HN 0.321 nan 8.310 nan 0.000 0.532 118 P HA 0.064 nan 4.420 nan 0.000 0.229 118 P C 0.425 177.688 177.300 -0.062 0.000 1.160 118 P CA 0.752 63.825 63.100 -0.044 0.000 0.777 118 P CB 0.076 31.757 31.700 -0.031 0.000 0.814 119 D N -0.653 119.694 120.400 -0.089 0.000 2.144 119 D HA -0.019 4.621 4.640 -0.000 0.000 0.207 119 D C 2.010 178.225 176.300 -0.143 0.000 0.970 119 D CA 1.148 55.090 54.000 -0.096 0.000 0.853 119 D CB -0.521 40.221 40.800 -0.096 0.000 1.007 119 D HN -0.016 nan 8.370 nan 0.000 0.469 120 A N 1.392 124.063 122.820 -0.249 0.000 1.865 120 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 120 A C 2.186 179.576 177.584 -0.322 0.000 1.191 120 A CA 2.048 53.809 52.037 -0.460 0.000 0.623 120 A CB -0.677 17.779 19.000 -0.908 0.000 0.826 120 A HN 0.156 nan 8.150 nan 0.000 0.444 121 M N -0.316 119.182 119.600 -0.171 0.000 2.195 121 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 121 M C 2.002 178.321 176.300 0.031 0.000 1.066 121 M CA 1.881 57.208 55.300 0.044 0.000 1.089 121 M CB -0.544 32.088 32.600 0.054 0.000 1.377 121 M HN 0.488 nan 8.290 nan 0.000 0.411 122 R N -0.995 119.494 120.500 -0.017 0.000 2.115 122 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 122 R C 1.619 177.922 176.300 0.004 0.000 1.111 122 R CA 1.405 57.502 56.100 -0.006 0.000 0.976 122 R CB -0.116 30.170 30.300 -0.023 0.000 0.870 122 R HN 0.354 nan 8.270 nan 0.000 0.445 123 V N -0.471 119.442 119.914 -0.002 0.000 2.249 123 V HA -0.156 3.964 4.120 -0.000 0.000 0.239 123 V C 2.179 178.304 176.094 0.051 0.000 1.038 123 V CA 1.454 63.762 62.300 0.014 0.000 1.005 123 V CB -0.254 31.570 31.823 0.002 0.000 0.646 123 V HN 0.124 nan 8.190 nan 0.000 0.455 124 V N 0.507 120.480 119.914 0.099 0.000 2.273 124 V HA 0.027 4.147 4.120 -0.000 0.000 0.242 124 V C 2.278 178.450 176.094 0.129 0.000 1.035 124 V CA 2.142 64.533 62.300 0.151 0.000 1.013 124 V CB -0.817 31.196 31.823 0.317 0.000 0.652 124 V HN 0.619 nan 8.190 nan 0.000 0.452 125 G N -1.793 107.104 108.800 0.163 0.000 3.126 125 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.224 125 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.224 125 G C 1.269 176.214 174.900 0.075 0.000 1.142 125 G CA 0.427 45.599 45.100 0.120 0.000 0.759 125 G HN 0.462 nan 8.290 nan 0.000 0.550 126 Q N -0.410 119.427 119.800 0.062 0.000 2.020 126 Q HA 0.057 4.397 4.340 -0.000 0.000 0.198 126 Q C 0.839 176.856 176.000 0.029 0.000 0.974 126 Q CA 0.320 56.146 55.803 0.038 0.000 0.829 126 Q CB -0.178 28.577 28.738 0.029 0.000 0.894 126 Q HN 0.294 nan 8.270 nan 0.000 0.433 127 L N 1.822 123.062 121.223 0.028 0.000 2.456 127 L HA 0.234 4.574 4.340 -0.000 0.000 0.277 127 L C 0.129 177.011 176.870 0.021 0.000 1.124 127 L CA 0.554 55.407 54.840 0.021 0.000 0.880 127 L CB 0.808 42.878 42.059 0.018 0.000 1.192 127 L HN 0.190 nan 8.230 nan 0.000 0.463 128 G N 4.334 113.144 108.800 0.017 0.000 3.506 128 G HA2 0.092 4.052 3.960 -0.000 0.000 0.268 128 G HA3 0.092 4.052 3.960 -0.000 0.000 0.268 128 G C 0.482 175.389 174.900 0.010 0.000 0.959 128 G CA -0.189 44.920 45.100 0.014 0.000 1.823 128 G HN 0.847 nan 8.290 nan 0.000 0.615 129 Q N 0.423 120.229 119.800 0.010 0.000 2.061 129 Q HA 0.057 4.397 4.340 -0.000 0.000 0.195 129 Q C 0.277 176.280 176.000 0.006 0.000 0.967 129 Q CA 0.906 56.713 55.803 0.008 0.000 0.829 129 Q CB 0.318 29.061 28.738 0.009 0.000 0.900 129 Q HN 0.260 nan 8.270 nan 0.000 0.450 130 V N 2.396 122.312 119.914 0.005 0.000 2.304 130 V HA 0.182 4.302 4.120 -0.000 0.000 0.278 130 V C 0.460 176.553 176.094 -0.001 0.000 1.018 130 V CA -0.181 62.119 62.300 0.001 0.000 0.814 130 V CB 1.265 33.088 31.823 0.000 0.000 1.021 130 V HN 0.337 nan 8.190 nan 0.000 0.440 131 L N 3.237 124.459 121.223 -0.001 0.000 2.428 131 L HA 0.696 5.036 4.340 -0.000 0.000 0.190 131 L C 1.244 178.111 176.870 -0.004 0.000 1.255 131 L CA 0.938 55.777 54.840 -0.002 0.000 0.848 131 L CB -0.262 41.798 42.059 0.001 0.000 1.088 131 L HN 0.839 nan 8.230 nan 0.000 0.500 132 G N -0.289 108.509 108.800 -0.003 0.000 2.661 132 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.685 132 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.685 132 G C -2.348 172.550 174.900 -0.004 0.000 1.298 132 G CA -0.234 44.864 45.100 -0.004 0.000 0.855 132 G HN 0.270 nan 8.290 nan 0.000 0.560 133 P HA 0.201 nan 4.420 nan 0.000 0.262 133 P C 0.868 178.165 177.300 -0.005 0.000 1.304 133 P CA 0.239 63.337 63.100 -0.003 0.000 0.859 133 P CB 0.408 32.106 31.700 -0.004 0.000 1.310 134 R N -0.590 119.906 120.500 -0.007 0.000 2.948 134 R HA 0.627 4.967 4.340 -0.000 0.000 0.216 134 R C 0.470 176.765 176.300 -0.007 0.000 1.557 134 R CA -0.622 55.472 56.100 -0.009 0.000 0.970 134 R CB -0.234 30.059 30.300 -0.013 0.000 2.255 134 R HN -0.079 nan 8.270 nan 0.000 0.527 135 G N 0.567 109.361 108.800 -0.009 0.000 2.319 135 G HA2 0.416 4.376 3.960 -0.000 0.000 0.308 135 G HA3 0.416 4.376 3.960 -0.000 0.000 0.308 135 G C -0.397 174.496 174.900 -0.011 0.000 1.117 135 G CA -0.122 44.973 45.100 -0.007 0.000 0.903 135 G HN 0.265 nan 8.290 nan 0.000 0.436 136 L N 2.415 123.631 121.223 -0.011 0.000 2.598 136 L HA 0.479 4.819 4.340 -0.000 0.000 0.205 136 L C 0.729 177.585 176.870 -0.024 0.000 1.054 136 L CA 0.462 55.289 54.840 -0.021 0.000 0.934 136 L CB 0.164 42.209 42.059 -0.023 0.000 1.704 136 L HN 0.345 nan 8.230 nan 0.000 0.491 137 M N 2.180 121.774 119.600 -0.010 0.000 2.233 137 M HA 0.407 4.887 4.480 -0.000 0.000 0.355 137 M C -2.037 174.270 176.300 0.012 0.000 1.191 137 M CA -1.709 53.592 55.300 0.001 0.000 1.101 137 M CB -0.226 32.382 32.600 0.013 0.000 1.592 137 M HN -0.011 nan 8.290 nan 0.000 0.461 138 P HA 0.116 nan 4.420 nan 0.000 0.269 138 P C -0.434 176.883 177.300 0.029 0.000 1.209 138 P CA -0.185 62.937 63.100 0.036 0.000 0.776 138 P CB 0.490 32.233 31.700 0.071 0.000 0.876 139 N N 2.734 121.444 118.700 0.015 0.000 2.437 139 N HA 0.146 4.886 4.740 -0.000 0.000 0.259 139 N C -1.854 173.658 175.510 0.004 0.000 0.983 139 N CA -1.790 51.264 53.050 0.006 0.000 0.937 139 N CB 1.356 39.839 38.487 -0.006 0.000 1.122 139 N HN 0.195 nan 8.380 nan 0.000 0.499 140 P HA 0.020 nan 4.420 nan 0.000 0.235 140 P C 0.934 178.232 177.300 -0.003 0.000 1.177 140 P CA 0.525 63.627 63.100 0.004 0.000 0.785 140 P CB 0.634 32.339 31.700 0.008 0.000 0.885 141 K N 0.850 121.247 120.400 -0.005 0.000 2.057 141 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 141 K C 1.822 178.409 176.600 -0.021 0.000 1.050 141 K CA 1.337 57.619 56.287 -0.008 0.000 0.935 141 K CB -1.255 31.243 32.500 -0.003 0.000 0.715 141 K HN -0.121 nan 8.250 nan 0.000 0.439 142 V N -0.907 118.985 119.914 -0.035 0.000 2.283 142 V HA 0.082 4.202 4.120 -0.000 0.000 0.243 142 V C 1.263 177.331 176.094 -0.042 0.000 1.039 142 V CA 1.446 63.709 62.300 -0.061 0.000 1.016 142 V CB -0.669 31.104 31.823 -0.083 0.000 0.650 142 V HN 0.571 nan 8.190 nan 0.000 0.449 143 G N 0.146 108.931 108.800 -0.025 0.000 2.468 143 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.143 143 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.143 143 G C 0.424 175.318 174.900 -0.009 0.000 1.065 143 G CA 0.546 45.637 45.100 -0.015 0.000 0.776 143 G HN 0.601 nan 8.290 nan 0.000 0.486 144 T N -3.457 111.095 114.554 -0.002 0.000 3.000 144 T HA 0.341 4.691 4.350 -0.000 0.000 0.248 144 T C 1.149 175.864 174.700 0.025 0.000 1.034 144 T CA 0.685 62.791 62.100 0.010 0.000 1.060 144 T CB 0.533 69.409 68.868 0.013 0.000 0.983 144 T HN 0.785 nan 8.240 nan 0.000 0.482 145 V N 2.809 122.739 119.914 0.026 0.000 2.409 145 V HA 0.454 4.574 4.120 -0.000 0.000 0.270 145 V C 0.359 176.458 176.094 0.008 0.000 1.019 145 V CA 0.315 62.630 62.300 0.025 0.000 1.066 145 V CB -0.372 31.466 31.823 0.025 0.000 1.021 145 V HN 0.632 nan 8.190 nan 0.000 0.476 146 T N 6.690 121.245 114.554 0.002 0.000 3.012 146 T HA 0.480 4.830 4.350 -0.000 0.000 0.330 146 T C -2.550 172.142 174.700 -0.013 0.000 1.321 146 T CA -0.963 61.134 62.100 -0.005 0.000 1.067 146 T CB 2.477 71.344 68.868 -0.002 0.000 1.235 146 T HN 0.442 nan 8.240 nan 0.000 0.479 147 P HA 0.237 nan 4.420 nan 0.000 0.258 147 P C -0.415 176.875 177.300 -0.016 0.000 1.416 147 P CA -0.274 62.813 63.100 -0.020 0.000 0.927 147 P CB -0.338 31.350 31.700 -0.020 0.000 1.444 148 N N -0.528 118.166 118.700 -0.011 0.000 2.456 148 N HA 0.228 4.968 4.740 -0.000 0.000 0.288 148 N C 0.992 176.497 175.510 -0.008 0.000 1.059 148 N CA -0.568 52.477 53.050 -0.008 0.000 0.946 148 N CB 1.904 40.388 38.487 -0.004 0.000 1.150 148 N HN -0.286 nan 8.380 nan 0.000 0.479 149 V N 0.574 120.483 119.914 -0.008 0.000 2.996 149 V HA 0.178 4.298 4.120 -0.000 0.000 0.235 149 V C 1.829 177.921 176.094 -0.003 0.000 1.205 149 V CA 0.754 63.050 62.300 -0.007 0.000 1.225 149 V CB -0.688 31.128 31.823 -0.012 0.000 0.995 149 V HN 0.700 nan 8.190 nan 0.000 0.484 150 A N 0.372 123.190 122.820 -0.004 0.000 1.858 150 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 150 A C 2.116 179.701 177.584 0.002 0.000 1.190 150 A CA 1.830 53.866 52.037 -0.001 0.000 0.617 150 A CB -0.401 18.597 19.000 -0.002 0.000 0.827 150 A HN 0.482 nan 8.150 nan 0.000 0.443 151 E N -0.128 120.072 120.200 0.001 0.000 2.107 151 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 151 E C 2.343 178.947 176.600 0.006 0.000 0.982 151 E CA 1.041 57.443 56.400 0.003 0.000 0.809 151 E CB -0.628 29.073 29.700 0.002 0.000 0.756 151 E HN 0.548 nan 8.360 nan 0.000 0.459 152 A N 1.260 124.082 122.820 0.005 0.000 1.865 152 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 152 A C 2.629 180.220 177.584 0.012 0.000 1.191 152 A CA 1.721 53.763 52.037 0.007 0.000 0.623 152 A CB -0.829 18.174 19.000 0.006 0.000 0.826 152 A HN 0.132 nan 8.150 nan 0.000 0.444 153 V N 0.469 120.390 119.914 0.012 0.000 2.261 153 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 153 V C 2.552 178.658 176.094 0.019 0.000 1.047 153 V CA 2.440 64.749 62.300 0.016 0.000 1.015 153 V CB -0.742 31.088 31.823 0.011 0.000 0.642 153 V HN 0.743 nan 8.190 nan 0.000 0.446 154 K N 0.489 120.897 120.400 0.015 0.000 2.052 154 K HA -0.307 4.013 4.320 -0.000 0.000 0.215 154 K C 1.973 178.584 176.600 0.019 0.000 1.053 154 K CA 2.405 58.702 56.287 0.015 0.000 0.934 154 K CB -0.341 32.165 32.500 0.010 0.000 0.717 154 K HN 0.503 nan 8.250 nan 0.000 0.450 155 N N 0.522 119.232 118.700 0.018 0.000 2.104 155 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 155 N C 1.737 177.265 175.510 0.029 0.000 1.024 155 N CA 1.602 54.665 53.050 0.022 0.000 0.853 155 N CB -0.484 38.014 38.487 0.018 0.000 1.008 155 N HN 0.389 nan 8.380 nan 0.000 0.424 156 A N 1.215 124.052 122.820 0.029 0.000 1.874 156 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 156 A C 2.183 179.792 177.584 0.043 0.000 1.189 156 A CA 1.076 53.134 52.037 0.035 0.000 0.615 156 A CB -0.410 18.609 19.000 0.032 0.000 0.830 156 A HN 0.192 nan 8.150 nan 0.000 0.443 157 K N -0.233 120.191 120.400 0.039 0.000 2.103 157 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 157 K C 2.145 178.773 176.600 0.047 0.000 1.048 157 K CA 1.249 57.561 56.287 0.043 0.000 0.930 157 K CB -0.274 32.248 32.500 0.036 0.000 0.716 157 K HN 0.407 nan 8.250 nan 0.000 0.444 158 A N 0.145 122.990 122.820 0.042 0.000 1.855 158 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 158 A C 1.119 178.742 177.584 0.065 0.000 1.191 158 A CA 1.591 53.655 52.037 0.045 0.000 0.613 158 A CB -0.188 18.830 19.000 0.030 0.000 0.829 158 A HN 0.449 nan 8.150 nan 0.000 0.442 159 G N -0.774 108.066 108.800 0.067 0.000 3.405 159 G HA2 0.340 4.300 3.960 -0.000 0.000 0.237 159 G HA3 0.340 4.300 3.960 -0.000 0.000 0.237 159 G C -0.737 174.214 174.900 0.085 0.000 3.921 159 G CA -0.086 45.068 45.100 0.089 0.000 0.434 159 G HN 0.491 nan 8.290 nan 0.000 0.286 160 Q N 0.751 120.595 119.800 0.073 0.000 2.241 160 Q HA 0.682 5.022 4.340 -0.000 0.000 0.254 160 Q C -0.039 176.013 176.000 0.086 0.000 0.917 160 Q CA -0.847 54.998 55.803 0.070 0.000 0.919 160 Q CB 2.176 30.941 28.738 0.044 0.000 1.237 160 Q HN 0.715 nan 8.270 nan 0.000 0.434 161 V N 1.698 121.684 119.914 0.120 0.000 2.378 161 V HA 0.581 4.701 4.120 -0.000 0.000 0.288 161 V C -0.550 175.631 176.094 0.145 0.000 1.016 161 V CA -0.952 61.445 62.300 0.163 0.000 0.840 161 V CB 1.297 33.256 31.823 0.227 0.000 0.994 161 V HN 0.785 nan 8.190 nan 0.000 0.431 162 R N 4.369 124.906 120.500 0.062 0.000 2.265 162 R HA 0.591 4.931 4.340 -0.000 0.000 0.319 162 R C -1.420 174.901 176.300 0.035 0.000 1.006 162 R CA -0.476 55.587 56.100 -0.063 0.000 0.880 162 R CB 1.148 31.422 30.300 -0.043 0.000 1.077 162 R HN 0.932 nan 8.270 nan 0.000 0.454 163 Y N 1.839 122.164 120.300 0.041 0.000 2.477 163 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 163 Y C -0.728 175.200 175.900 0.045 0.000 0.981 163 Y CA -1.326 56.803 58.100 0.048 0.000 1.033 163 Y CB 1.132 39.622 38.460 0.051 0.000 1.245 163 Y HN 0.603 nan 8.280 nan 0.000 0.455 164 R N 1.382 122.006 120.500 0.207 0.000 2.846 164 R HA 0.691 5.031 4.340 -0.000 0.000 0.263 164 R C -1.554 174.827 176.300 0.135 0.000 1.080 164 R CA -1.053 55.127 56.100 0.133 0.000 0.961 164 R CB 1.473 31.820 30.300 0.078 0.000 1.231 164 R HN 0.795 nan 8.270 nan 0.000 0.465 165 N N -1.321 117.436 118.700 0.096 0.000 3.124 165 N HA 0.405 5.145 4.740 -0.000 0.000 0.350 165 N C -0.998 174.553 175.510 0.068 0.000 1.411 165 N CA -0.298 52.799 53.050 0.078 0.000 0.729 165 N CB 0.948 39.468 38.487 0.056 0.000 1.379 165 N HN 0.799 nan 8.380 nan 0.000 0.599 166 D N -1.043 119.389 120.400 0.053 0.000 2.582 166 D HA 0.034 4.674 4.640 -0.000 0.000 0.126 166 D C 0.633 176.952 176.300 0.030 0.000 1.413 166 D CA -0.354 53.673 54.000 0.044 0.000 1.518 166 D CB -0.021 40.811 40.800 0.054 0.000 1.965 166 D HN 0.441 nan 8.370 nan 0.000 0.196 167 K N -0.337 120.079 120.400 0.027 0.000 2.308 167 K HA 0.223 4.543 4.320 -0.000 0.000 0.197 167 K C -0.040 176.566 176.600 0.011 0.000 1.049 167 K CA 0.033 56.330 56.287 0.017 0.000 0.991 167 K CB 0.103 32.612 32.500 0.015 0.000 0.836 167 K HN 0.075 nan 8.250 nan 0.000 0.500 168 N N 0.417 119.124 118.700 0.010 0.000 2.483 168 N HA 0.175 4.915 4.740 -0.000 0.000 0.285 168 N C -0.243 175.262 175.510 -0.007 0.000 1.210 168 N CA -0.319 52.727 53.050 -0.005 0.000 0.931 168 N CB 1.545 40.023 38.487 -0.015 0.000 1.220 168 N HN 0.241 nan 8.380 nan 0.000 0.542 169 G N 0.252 109.035 108.800 -0.027 0.000 3.581 169 G HA2 0.241 4.201 3.960 -0.000 0.000 0.255 169 G HA3 0.241 4.201 3.960 -0.000 0.000 0.255 169 G C -0.038 174.827 174.900 -0.059 0.000 1.121 169 G CA -0.005 45.075 45.100 -0.034 0.000 1.739 169 G HN 0.402 nan 8.290 nan 0.000 0.646 170 I N 1.033 121.570 120.570 -0.056 0.000 2.315 170 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 170 I C -0.561 175.502 176.117 -0.089 0.000 1.006 170 I CA -1.397 59.831 61.300 -0.121 0.000 1.265 170 I CB 0.827 38.733 38.000 -0.157 0.000 1.387 170 I HN -0.031 nan 8.210 nan 0.000 0.475 171 I N 8.249 128.750 120.570 -0.115 0.000 2.337 171 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 171 I C -0.107 175.967 176.117 -0.071 0.000 1.041 171 I CA -0.415 60.857 61.300 -0.048 0.000 1.199 171 I CB 0.074 38.029 38.000 -0.075 0.000 1.370 171 I HN 0.468 nan 8.210 nan 0.000 0.470 172 H N 5.100 124.183 119.070 0.021 0.000 2.620 172 H HA 0.412 4.968 4.556 -0.000 0.000 0.313 172 H C -0.285 175.064 175.328 0.035 0.000 1.075 172 H CA 0.123 56.182 56.048 0.019 0.000 1.397 172 H CB 1.247 31.023 29.762 0.024 0.000 1.446 172 H HN 0.413 nan 8.280 nan 0.000 0.493 173 T N 2.555 117.188 114.554 0.132 0.000 3.237 173 T HA 0.098 4.448 4.350 -0.000 0.000 0.319 173 T C -0.225 174.512 174.700 0.062 0.000 1.037 173 T CA -0.851 61.307 62.100 0.097 0.000 1.048 173 T CB 1.176 70.071 68.868 0.045 0.000 1.081 173 T HN 0.466 nan 8.240 nan 0.000 0.455 174 T N 4.172 118.759 114.554 0.056 0.000 2.751 174 T HA 0.179 4.529 4.350 -0.000 0.000 0.290 174 T C 1.411 176.112 174.700 0.002 0.000 0.919 174 T CA -0.629 61.481 62.100 0.017 0.000 1.136 174 T CB 0.222 69.094 68.868 0.006 0.000 0.875 174 T HN 0.354 nan 8.240 nan 0.000 0.532 175 I N 1.682 122.232 120.570 -0.033 0.000 2.400 175 I HA 0.263 4.433 4.170 -0.000 0.000 0.248 175 I C 1.597 177.636 176.117 -0.130 0.000 1.109 175 I CA 1.063 62.342 61.300 -0.034 0.000 1.425 175 I CB -1.156 36.825 38.000 -0.032 0.000 1.094 175 I HN 0.906 nan 8.210 nan 0.000 0.425 176 G N 0.391 109.002 108.800 -0.315 0.000 2.351 176 G HA2 0.107 4.067 3.960 -0.000 0.000 0.279 176 G HA3 0.107 4.067 3.960 -0.000 0.000 0.279 176 G C -0.969 173.473 174.900 -0.764 0.000 1.297 176 G CA -0.816 43.842 45.100 -0.736 0.000 0.886 176 G HN -0.009 nan 8.290 nan 0.000 0.493 177 K N -0.287 119.457 120.400 -1.094 0.000 2.109 177 K HA 0.496 4.816 4.320 -0.000 0.000 0.243 177 K C 1.776 178.216 176.600 -0.265 0.000 1.006 177 K CA -0.090 55.946 56.287 -0.418 0.000 0.917 177 K CB 2.152 34.557 32.500 -0.158 0.000 1.081 177 K HN 0.790 nan 8.250 nan 0.000 0.468 178 V N -2.287 117.567 119.914 -0.100 0.000 2.759 178 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 178 V C 1.412 177.527 176.094 0.035 0.000 1.080 178 V CA 2.086 64.365 62.300 -0.035 0.000 1.101 178 V CB -0.561 31.243 31.823 -0.031 0.000 0.698 178 V HN 0.832 nan 8.190 nan 0.000 0.477 179 D N -0.529 119.924 120.400 0.087 0.000 2.348 179 D HA -0.016 4.624 4.640 -0.000 0.000 0.216 179 D C 0.606 177.077 176.300 0.284 0.000 0.970 179 D CA 0.071 54.165 54.000 0.156 0.000 0.889 179 D CB -0.141 40.753 40.800 0.156 0.000 0.912 179 D HN 0.453 nan 8.370 nan 0.000 0.524 180 F N 1.332 121.273 119.950 -0.015 0.000 2.496 180 F HA 0.202 4.729 4.527 -0.000 0.000 0.344 180 F C 1.223 177.000 175.800 -0.039 0.000 1.155 180 F CA -1.016 56.962 58.000 -0.036 0.000 1.302 180 F CB -0.158 38.813 39.000 -0.049 0.000 1.159 180 F HN -0.144 nan 8.300 nan 0.000 0.595 181 D N 0.252 120.714 120.400 0.104 0.000 2.371 181 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 181 D C 1.068 177.398 176.300 0.051 0.000 1.218 181 D CA 0.161 54.187 54.000 0.044 0.000 0.945 181 D CB 0.492 41.289 40.800 -0.006 0.000 1.137 181 D HN 0.490 nan 8.370 nan 0.000 0.464 182 A N 0.662 123.498 122.820 0.027 0.000 1.883 182 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 182 A C 1.630 179.229 177.584 0.025 0.000 1.186 182 A CA 1.650 53.701 52.037 0.023 0.000 0.624 182 A CB -0.432 18.574 19.000 0.010 0.000 0.822 182 A HN 0.556 nan 8.150 nan 0.000 0.444 183 D N -0.918 119.490 120.400 0.014 0.000 2.144 183 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 183 D C 1.950 178.256 176.300 0.010 0.000 0.978 183 D CA 1.451 55.459 54.000 0.013 0.000 0.833 183 D CB -0.151 40.652 40.800 0.005 0.000 0.961 183 D HN 0.599 nan 8.370 nan 0.000 0.470 184 K N 0.790 121.176 120.400 -0.024 0.000 2.103 184 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 184 K C 2.351 178.980 176.600 0.047 0.000 1.052 184 K CA 0.325 56.545 56.287 -0.111 0.000 0.945 184 K CB -0.000 32.342 32.500 -0.263 0.000 0.722 184 K HN 0.039 nan 8.250 nan 0.000 0.443 185 L N 1.361 122.658 121.223 0.123 0.000 1.955 185 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 185 L C 2.696 179.616 176.870 0.083 0.000 1.072 185 L CA 1.790 56.700 54.840 0.117 0.000 0.755 185 L CB -0.603 41.499 42.059 0.071 0.000 0.888 185 L HN 0.250 nan 8.230 nan 0.000 0.432 186 K N 0.172 120.608 120.400 0.060 0.000 2.049 186 K HA -0.348 3.972 4.320 -0.000 0.000 0.219 186 K C 2.060 178.699 176.600 0.065 0.000 1.056 186 K CA 2.480 58.797 56.287 0.050 0.000 0.946 186 K CB -0.246 32.277 32.500 0.038 0.000 0.723 186 K HN 0.292 nan 8.250 nan 0.000 0.453 187 E N 0.045 120.295 120.200 0.083 0.000 2.049 187 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 187 E C 1.855 178.540 176.600 0.141 0.000 1.007 187 E CA 1.907 58.377 56.400 0.117 0.000 0.809 187 E CB -0.084 29.711 29.700 0.158 0.000 0.749 187 E HN 0.330 nan 8.360 nan 0.000 0.450 188 N N 0.654 119.464 118.700 0.183 0.000 2.061 188 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 188 N C 1.903 177.468 175.510 0.092 0.000 1.030 188 N CA 1.195 54.347 53.050 0.170 0.000 0.856 188 N CB -0.500 38.104 38.487 0.196 0.000 1.023 188 N HN 0.240 nan 8.380 nan 0.000 0.424 189 L N 1.045 122.308 121.223 0.066 0.000 2.017 189 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 189 L C 2.275 179.161 176.870 0.026 0.000 1.073 189 L CA 1.660 56.520 54.840 0.033 0.000 0.745 189 L CB -0.317 41.759 42.059 0.028 0.000 0.894 189 L HN 0.228 nan 8.230 nan 0.000 0.432 190 E N -0.315 119.909 120.200 0.039 0.000 2.085 190 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 190 E C 2.090 178.707 176.600 0.029 0.000 0.994 190 E CA 1.336 57.755 56.400 0.033 0.000 0.801 190 E CB -0.182 29.541 29.700 0.038 0.000 0.743 190 E HN 0.635 nan 8.360 nan 0.000 0.453 191 A N 1.310 124.156 122.820 0.042 0.000 1.908 191 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 191 A C 2.199 179.798 177.584 0.026 0.000 1.181 191 A CA 1.371 53.433 52.037 0.041 0.000 0.627 191 A CB -0.648 18.389 19.000 0.061 0.000 0.818 191 A HN 0.448 nan 8.150 nan 0.000 0.445 192 L N -1.228 120.001 121.223 0.009 0.000 2.179 192 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 192 L C 2.265 179.087 176.870 -0.081 0.000 1.096 192 L CA 1.511 56.322 54.840 -0.049 0.000 0.779 192 L CB -0.613 41.409 42.059 -0.062 0.000 0.922 192 L HN 0.403 nan 8.230 nan 0.000 0.443 193 L N -0.624 120.575 121.223 -0.041 0.000 2.056 193 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 193 L C 2.430 179.297 176.870 -0.005 0.000 1.078 193 L CA 1.243 56.067 54.840 -0.027 0.000 0.749 193 L CB -0.331 41.722 42.059 -0.010 0.000 0.901 193 L HN -0.013 nan 8.230 nan 0.000 0.433 194 V N -0.406 119.510 119.914 0.004 0.000 2.358 194 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 194 V C 2.720 178.821 176.094 0.011 0.000 1.047 194 V CA 1.486 63.792 62.300 0.010 0.000 1.035 194 V CB -1.198 30.634 31.823 0.015 0.000 0.658 194 V HN 0.563 nan 8.190 nan 0.000 0.452 195 A N 0.190 123.018 122.820 0.013 0.000 1.892 195 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 195 A C 2.201 179.803 177.584 0.030 0.000 1.188 195 A CA 2.197 54.255 52.037 0.035 0.000 0.631 195 A CB -0.650 18.386 19.000 0.060 0.000 0.822 195 A HN 0.523 nan 8.150 nan 0.000 0.447 196 L N -1.168 120.045 121.223 -0.016 0.000 2.083 196 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 196 L C 2.601 179.519 176.870 0.080 0.000 1.083 196 L CA 1.714 56.571 54.840 0.028 0.000 0.752 196 L CB -0.462 41.593 42.059 -0.008 0.000 0.899 196 L HN 0.359 nan 8.230 nan 0.000 0.433 197 K N 0.098 120.526 120.400 0.047 0.000 2.062 197 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 197 K C 2.137 178.666 176.600 -0.118 0.000 1.051 197 K CA 0.883 57.160 56.287 -0.017 0.000 0.941 197 K CB -0.013 32.492 32.500 0.009 0.000 0.719 197 K HN 0.137 nan 8.250 nan 0.000 0.440 198 K N 0.995 121.363 120.400 -0.053 0.000 1.988 198 K HA -0.152 4.168 4.320 -0.000 0.000 0.221 198 K C 0.987 177.561 176.600 -0.044 0.000 1.053 198 K CA 1.719 57.979 56.287 -0.044 0.000 0.959 198 K CB -0.190 32.307 32.500 -0.004 0.000 0.728 198 K HN 0.104 nan 8.250 nan 0.000 0.447 199 A N 2.427 125.251 122.820 0.007 0.000 2.958 199 A HA 0.044 4.364 4.320 -0.000 0.000 0.247 199 A C -0.538 177.054 177.584 0.014 0.000 1.679 199 A CA -0.205 51.851 52.037 0.031 0.000 1.345 199 A CB -0.794 18.269 19.000 0.105 0.000 1.013 199 A HN 0.369 nan 8.150 nan 0.000 0.641 200 K N 0.926 121.274 120.400 -0.087 0.000 2.205 200 K HA 0.584 4.904 4.320 -0.000 0.000 0.279 200 K C -2.379 174.193 176.600 -0.047 0.000 1.027 200 K CA -1.421 54.780 56.287 -0.144 0.000 0.932 200 K CB 0.900 33.010 32.500 -0.650 0.000 1.032 200 K HN 0.213 nan 8.250 nan 0.000 0.466 201 P HA 0.085 nan 4.420 nan 0.000 0.297 201 P C 0.196 177.510 177.300 0.023 0.000 1.303 201 P CA -0.500 62.625 63.100 0.041 0.000 0.753 201 P CB 0.512 32.255 31.700 0.072 0.000 1.281 202 T N -1.109 113.460 114.554 0.025 0.000 2.668 202 T HA -0.132 4.218 4.350 -0.000 0.000 0.262 202 T C 0.928 175.644 174.700 0.025 0.000 1.045 202 T CA 1.416 63.526 62.100 0.017 0.000 1.152 202 T CB -0.479 68.398 68.868 0.015 0.000 0.864 202 T HN 0.443 nan 8.240 nan 0.000 0.419 203 Q N 1.319 121.142 119.800 0.037 0.000 2.465 203 Q HA 0.595 4.935 4.340 -0.000 0.000 0.237 203 Q C -0.457 175.579 176.000 0.061 0.000 1.051 203 Q CA -0.479 55.347 55.803 0.039 0.000 0.874 203 Q CB 0.378 29.135 28.738 0.031 0.000 1.207 203 Q HN 0.411 nan 8.270 nan 0.000 0.508 204 A N 3.843 126.707 122.820 0.073 0.000 2.450 204 A HA 0.602 4.922 4.320 -0.000 0.000 0.281 204 A C 0.101 177.733 177.584 0.080 0.000 1.372 204 A CA -0.096 52.011 52.037 0.115 0.000 0.886 204 A CB 0.778 19.874 19.000 0.159 0.000 1.462 204 A HN 0.770 nan 8.150 nan 0.000 0.514 205 K N -2.414 118.040 120.400 0.091 0.000 2.572 205 K HA 0.395 4.715 4.320 -0.000 0.000 0.234 205 K C 1.107 177.738 176.600 0.052 0.000 1.374 205 K CA 0.585 56.904 56.287 0.052 0.000 0.771 205 K CB 0.437 32.954 32.500 0.028 0.000 1.738 205 K HN 0.750 nan 8.250 nan 0.000 0.388 206 G N 0.751 109.587 108.800 0.059 0.000 4.120 206 G HA2 0.111 4.071 3.960 -0.000 0.000 0.195 206 G HA3 0.111 4.071 3.960 -0.000 0.000 0.195 206 G C -0.666 174.275 174.900 0.068 0.000 1.420 206 G CA -0.244 44.888 45.100 0.054 0.000 0.981 206 G HN 0.038 nan 8.290 nan 0.000 0.496 207 V N 2.212 122.149 119.914 0.039 0.000 2.406 207 V HA 0.452 4.572 4.120 -0.000 0.000 0.272 207 V C 0.593 176.681 176.094 -0.009 0.000 1.043 207 V CA -0.311 62.006 62.300 0.028 0.000 0.915 207 V CB 1.032 32.854 31.823 -0.003 0.000 0.988 207 V HN 0.394 nan 8.190 nan 0.000 0.466 208 Y N 4.894 125.189 120.300 -0.009 0.000 2.265 208 Y HA 0.367 4.917 4.550 -0.000 0.000 0.290 208 Y C 1.083 176.974 175.900 -0.015 0.000 1.137 208 Y CA 0.574 58.668 58.100 -0.010 0.000 1.147 208 Y CB 0.645 39.100 38.460 -0.007 0.000 1.104 208 Y HN 0.345 nan 8.280 nan 0.000 0.514 209 I N 3.303 123.834 120.570 -0.066 0.000 2.308 209 I HA 0.108 4.278 4.170 -0.000 0.000 0.293 209 I C 0.351 176.419 176.117 -0.081 0.000 1.078 209 I CA 0.023 61.273 61.300 -0.083 0.000 1.292 209 I CB 0.668 38.677 38.000 0.014 0.000 1.423 209 I HN 0.396 nan 8.210 nan 0.000 0.493 210 K N 4.879 125.209 120.400 -0.117 0.000 2.849 210 K HA 0.160 4.480 4.320 -0.000 0.000 0.175 210 K C 0.595 177.156 176.600 -0.066 0.000 1.113 210 K CA -0.460 55.777 56.287 -0.083 0.000 1.286 210 K CB 0.075 32.521 32.500 -0.089 0.000 1.776 210 K HN 0.265 nan 8.250 nan 0.000 0.472 211 K N 2.324 122.682 120.400 -0.070 0.000 2.383 211 K HA 0.110 4.430 4.320 -0.000 0.000 0.286 211 K C -1.088 175.475 176.600 -0.063 0.000 1.051 211 K CA -0.131 56.120 56.287 -0.061 0.000 0.974 211 K CB 0.580 33.044 32.500 -0.061 0.000 0.968 211 K HN 0.057 nan 8.250 nan 0.000 0.475 212 V N 3.748 123.633 119.914 -0.048 0.000 2.370 212 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 212 V C -0.013 176.059 176.094 -0.037 0.000 1.029 212 V CA -0.471 61.803 62.300 -0.044 0.000 0.870 212 V CB 1.276 33.081 31.823 -0.029 0.000 0.984 212 V HN 0.781 nan 8.190 nan 0.000 0.451 213 S N 4.874 120.549 115.700 -0.041 0.000 2.537 213 S HA 0.811 5.281 4.470 -0.000 0.000 0.301 213 S C -0.753 173.841 174.600 -0.010 0.000 1.092 213 S CA -0.533 57.651 58.200 -0.026 0.000 1.048 213 S CB 1.264 64.446 63.200 -0.031 0.000 1.053 213 S HN 0.666 nan 8.310 nan 0.000 0.501 214 I N 2.117 122.692 120.570 0.008 0.000 2.722 214 I HA 0.654 4.824 4.170 -0.000 0.000 0.295 214 I C -0.900 175.232 176.117 0.024 0.000 1.161 214 I CA 0.032 61.343 61.300 0.017 0.000 1.032 214 I CB 2.053 40.065 38.000 0.020 0.000 1.244 214 I HN 0.627 nan 8.210 nan 0.000 0.421 215 S N 3.616 119.329 115.700 0.022 0.000 2.570 215 S HA 0.646 5.116 4.470 -0.000 0.000 0.270 215 S C -1.070 173.535 174.600 0.008 0.000 1.149 215 S CA -0.324 57.888 58.200 0.021 0.000 0.837 215 S CB 2.107 65.326 63.200 0.032 0.000 1.124 215 S HN 0.748 nan 8.310 nan 0.000 0.465 216 T N 1.226 115.781 114.554 0.002 0.000 2.924 216 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 216 T C 1.232 175.928 174.700 -0.006 0.000 1.045 216 T CA -0.095 61.998 62.100 -0.011 0.000 1.015 216 T CB 1.066 69.920 68.868 -0.023 0.000 1.103 216 T HN 0.658 nan 8.240 nan 0.000 0.496 217 T N 3.193 117.746 114.554 -0.003 0.000 2.356 217 T HA -0.089 4.261 4.350 -0.000 0.000 0.212 217 T C 1.795 176.493 174.700 -0.004 0.000 1.539 217 T CA 1.112 63.221 62.100 0.016 0.000 1.399 217 T CB -0.245 68.661 68.868 0.064 0.000 0.889 217 T HN 0.553 nan 8.240 nan 0.000 0.378 218 M N 1.224 120.800 119.600 -0.039 0.000 2.556 218 M HA 0.269 4.749 4.480 -0.000 0.000 0.245 218 M C 1.405 177.675 176.300 -0.050 0.000 1.128 218 M CA -0.045 55.229 55.300 -0.044 0.000 1.069 218 M CB -1.387 31.165 32.600 -0.079 0.000 1.469 218 M HN 0.364 nan 8.290 nan 0.000 0.494 219 G N -0.080 108.688 108.800 -0.053 0.000 2.588 219 G HA2 0.556 4.516 3.960 -0.000 0.000 0.281 219 G HA3 0.556 4.516 3.960 -0.000 0.000 0.281 219 G C 0.226 175.117 174.900 -0.016 0.000 1.236 219 G CA 0.025 45.105 45.100 -0.035 0.000 0.969 219 G HN 0.367 nan 8.290 nan 0.000 0.504 220 A N -1.076 121.741 122.820 -0.006 0.000 3.453 220 A HA 0.949 5.269 4.320 -0.000 0.000 0.159 220 A C 0.748 178.339 177.584 0.011 0.000 1.974 220 A CA 0.425 52.465 52.037 0.004 0.000 1.121 220 A CB 0.104 19.109 19.000 0.008 0.000 1.879 220 A HN 2.004 nan 8.150 nan 0.000 0.752 221 G N -3.155 105.657 108.800 0.020 0.000 2.550 221 G HA2 0.637 4.597 3.960 -0.000 0.000 0.293 221 G HA3 0.637 4.597 3.960 -0.000 0.000 0.293 221 G C -1.085 173.837 174.900 0.037 0.000 1.402 221 G CA 0.241 45.357 45.100 0.027 0.000 0.784 221 G HN 1.888 nan 8.290 nan 0.000 0.482 222 V N -3.504 116.436 119.914 0.043 0.000 3.202 222 V HA 1.000 5.120 4.120 -0.000 0.000 0.306 222 V C 0.002 176.109 176.094 0.022 0.000 1.283 222 V CA -0.618 61.715 62.300 0.055 0.000 1.065 222 V CB 1.148 33.063 31.823 0.154 0.000 1.079 222 V HN 2.231 nan 8.190 nan 0.000 0.448 223 A N 0.441 123.246 122.820 -0.024 0.000 2.330 223 A HA 0.915 5.235 4.320 -0.000 0.000 0.329 223 A C -0.455 177.118 177.584 -0.019 0.000 1.135 223 A CA -0.805 51.209 52.037 -0.038 0.000 0.817 223 A CB 1.679 20.634 19.000 -0.076 0.000 1.269 223 A HN 1.361 nan 8.150 nan 0.000 0.469 224 V N 1.595 121.506 119.914 -0.005 0.000 2.686 224 V HA 0.124 4.244 4.120 -0.000 0.000 0.295 224 V C 1.148 177.237 176.094 -0.008 0.000 1.057 224 V CA -0.115 62.194 62.300 0.014 0.000 1.012 224 V CB 1.321 33.152 31.823 0.014 0.000 1.006 224 V HN 1.115 nan 8.190 nan 0.000 0.477 225 D N 2.290 122.696 120.400 0.010 0.000 1.971 225 D HA -0.040 4.600 4.640 -0.000 0.000 0.253 225 D C 0.725 177.025 176.300 -0.001 0.000 1.019 225 D CA 1.249 55.249 54.000 0.000 0.000 0.947 225 D CB 0.230 41.042 40.800 0.020 0.000 1.256 225 D HN 0.789 nan 8.370 nan 0.000 0.493 226 Q N -1.394 118.411 119.800 0.009 0.000 2.387 226 Q HA 0.691 5.030 4.340 -0.000 0.000 0.273 226 Q C 0.354 176.360 176.000 0.011 0.000 1.089 226 Q CA -0.635 55.172 55.803 0.006 0.000 0.824 226 Q CB 2.112 30.854 28.738 0.007 0.000 1.367 226 Q HN 0.114 nan 8.270 nan 0.000 0.443 227 A N 2.154 124.979 122.820 0.009 0.000 1.835 227 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 227 A C 1.084 178.677 177.584 0.015 0.000 1.199 227 A CA 1.474 53.518 52.037 0.011 0.000 0.615 227 A CB -0.753 18.252 19.000 0.009 0.000 0.838 227 A HN 0.931 nan 8.150 nan 0.000 0.444 228 G N -1.485 107.325 108.800 0.016 0.000 3.582 228 G HA2 0.453 4.413 3.960 -0.000 0.000 0.302 228 G HA3 0.453 4.413 3.960 -0.000 0.000 0.302 228 G C 0.148 175.058 174.900 0.016 0.000 1.418 228 G CA -0.081 45.029 45.100 0.018 0.000 0.718 228 G HN 0.234 nan 8.290 nan 0.000 0.479 229 L N 1.408 122.641 121.223 0.016 0.000 1.948 229 L HA 0.232 4.572 4.340 -0.000 0.000 0.212 229 L C 1.727 178.605 176.870 0.013 0.000 1.074 229 L CA 1.720 56.568 54.840 0.014 0.000 0.753 229 L CB -0.370 41.698 42.059 0.014 0.000 0.888 229 L HN 0.374 nan 8.230 nan 0.000 0.432 230 S N -1.192 114.515 115.700 0.013 0.000 2.548 230 S HA 0.394 4.864 4.470 -0.000 0.000 0.277 230 S C 1.187 175.795 174.600 0.013 0.000 1.315 230 S CA -0.065 58.142 58.200 0.012 0.000 1.050 230 S CB 1.304 64.510 63.200 0.011 0.000 0.918 230 S HN 0.502 nan 8.310 nan 0.000 0.497 231 A N 4.056 126.883 122.820 0.012 0.000 2.014 231 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 231 A C 1.500 179.092 177.584 0.012 0.000 1.163 231 A CA 0.818 52.863 52.037 0.012 0.000 0.652 231 A CB -0.392 18.614 19.000 0.011 0.000 0.808 231 A HN 0.655 nan 8.150 nan 0.000 0.449 232 S N -1.887 113.820 115.700 0.011 0.000 2.719 232 S HA 0.350 4.820 4.470 -0.000 0.000 0.285 232 S C 1.277 175.883 174.600 0.010 0.000 1.137 232 S CA 0.061 58.267 58.200 0.010 0.000 1.012 232 S CB 1.341 64.546 63.200 0.008 0.000 1.134 232 S HN 0.326 nan 8.310 nan 0.000 0.544 233 V N 1.694 121.614 119.914 0.009 0.000 2.515 233 V HA 0.016 4.136 4.120 -0.000 0.000 0.250 233 V C 0.490 176.588 176.094 0.007 0.000 1.058 233 V CA 1.589 63.894 62.300 0.008 0.000 1.064 233 V CB -0.548 31.279 31.823 0.007 0.000 0.675 233 V HN 0.625 nan 8.190 nan 0.000 0.461 234 N N 0.000 118.704 118.700 0.007 0.000 1.763 234 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 234 N CA 0.000 53.054 53.050 0.006 0.000 0.885 234 N CB 0.000 38.490 38.487 0.005 0.000 1.341 234 N HN 0.000 nan 8.380 nan 0.000 0.667