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 1c9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISXTHP DLNIRGGASF DATA SEQUENCE VPGEPSTQXD GNGHGTHVAG TIAALDNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGAISSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAGS XXXXISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT XMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAATR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.045 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 Q N 1.041 120.818 119.800 -0.039 0.000 2.241 2 Q HA 0.708 5.054 4.340 0.010 0.000 0.254 2 Q C -0.117 175.850 176.000 -0.056 0.000 0.917 2 Q CA -0.082 55.688 55.803 -0.056 0.000 0.919 2 Q CB 1.161 29.881 28.738 -0.030 0.000 1.237 2 Q HN 1.168 nan 8.270 nan 0.000 0.434 3 S N 1.400 117.050 115.700 -0.083 0.000 2.568 3 S HA 0.652 5.128 4.470 0.010 0.000 0.302 3 S C -0.722 173.858 174.600 -0.033 0.000 1.082 3 S CA -0.871 57.299 58.200 -0.050 0.000 1.009 3 S CB 1.769 64.937 63.200 -0.053 0.000 1.069 3 S HN 0.417 nan 8.310 nan 0.000 0.500 4 V N 2.706 122.620 119.914 0.000 0.000 2.311 4 V HA 0.382 4.508 4.120 0.010 0.000 0.275 4 V C -2.299 173.816 176.094 0.036 0.000 1.022 4 V CA -1.662 60.648 62.300 0.017 0.000 0.830 4 V CB 0.276 32.118 31.823 0.032 0.000 1.012 4 V HN 0.775 nan 8.190 nan 0.000 0.452 5 P HA -0.041 nan 4.420 nan 0.000 0.267 5 P C 1.027 178.360 177.300 0.055 0.000 1.201 5 P CA -0.169 62.953 63.100 0.037 0.000 0.775 5 P CB 0.437 32.124 31.700 -0.022 0.000 0.854 6 W N 2.242 123.572 121.300 0.050 0.000 2.342 6 W HA -0.130 4.537 4.660 0.011 0.000 0.297 6 W C 1.311 177.859 176.519 0.047 0.000 1.213 6 W CA 1.468 58.836 57.345 0.038 0.000 1.251 6 W CB -2.030 27.445 29.460 0.026 0.000 1.136 6 W HN 0.415 nan 8.180 nan 0.000 0.526 7 G N 2.235 110.485 108.800 -0.916 0.000 2.422 7 G HA2 -0.233 3.733 3.960 0.010 0.000 0.218 7 G HA3 -0.233 3.733 3.960 0.010 0.000 0.218 7 G C 1.504 176.266 174.900 -0.231 0.000 1.146 7 G CA 1.638 46.201 45.100 -0.895 0.000 0.769 7 G HN 0.150 nan 8.290 nan 0.000 0.547 8 I N 2.292 122.829 120.570 -0.054 0.000 2.179 8 I HA -0.160 4.016 4.170 0.010 0.000 0.242 8 I C 3.109 179.223 176.117 -0.005 0.000 1.088 8 I CA 1.894 63.206 61.300 0.020 0.000 1.357 8 I CB -1.320 36.688 38.000 0.013 0.000 1.051 8 I HN 0.372 nan 8.210 nan 0.000 0.409 9 S N 0.702 116.407 115.700 0.008 0.000 2.428 9 S HA -0.153 4.323 4.470 0.010 0.000 0.230 9 S C 2.122 176.740 174.600 0.030 0.000 1.014 9 S CA 0.503 58.717 58.200 0.023 0.000 0.957 9 S CB -0.275 62.955 63.200 0.049 0.000 0.784 9 S HN 0.218 nan 8.310 nan 0.000 0.499 10 R N 2.287 122.811 120.500 0.041 0.000 2.083 10 R HA -0.036 4.309 4.340 0.010 0.000 0.237 10 R C 2.228 178.522 176.300 -0.010 0.000 1.137 10 R CA 2.057 58.190 56.100 0.054 0.000 0.951 10 R CB -1.459 28.898 30.300 0.095 0.000 0.851 10 R HN 0.566 nan 8.270 nan 0.000 0.434 11 V N -0.992 118.894 119.914 -0.047 0.000 3.510 11 V HA 0.067 4.193 4.120 0.010 0.000 0.270 11 V C 0.212 176.289 176.094 -0.028 0.000 1.201 11 V CA 0.964 63.245 62.300 -0.032 0.000 1.166 11 V CB -0.820 30.997 31.823 -0.011 0.000 0.825 11 V HN 0.534 nan 8.190 nan 0.000 0.484 12 Q N -0.993 118.785 119.800 -0.036 0.000 2.494 12 Q HA -0.311 4.035 4.340 0.010 0.000 0.272 12 Q C 1.448 177.379 176.000 -0.115 0.000 1.145 12 Q CA 0.594 56.362 55.803 -0.057 0.000 0.943 12 Q CB -2.017 26.697 28.738 -0.040 0.000 1.338 12 Q HN 0.937 nan 8.270 nan 0.000 0.492 13 A N 0.438 123.168 122.820 -0.150 0.000 1.883 13 A HA -0.134 4.192 4.320 0.010 0.000 0.217 13 A C -0.499 176.685 177.584 -0.666 0.000 1.186 13 A CA 1.897 53.739 52.037 -0.325 0.000 0.624 13 A CB -1.004 17.864 19.000 -0.221 0.000 0.822 13 A HN 0.393 nan 8.150 nan 0.000 0.444 14 P HA -0.133 nan 4.420 nan 0.000 0.218 14 P C 1.656 178.837 177.300 -0.198 0.000 1.148 14 P CA 1.829 64.722 63.100 -0.345 0.000 0.822 14 P CB -0.145 31.499 31.700 -0.095 0.000 0.784 15 A N 0.188 122.921 122.820 -0.146 0.000 1.883 15 A HA -0.154 4.172 4.320 0.010 0.000 0.217 15 A C 2.355 179.899 177.584 -0.068 0.000 1.186 15 A CA 2.326 54.319 52.037 -0.075 0.000 0.624 15 A CB -1.604 17.363 19.000 -0.055 0.000 0.822 15 A HN 0.217 nan 8.150 nan 0.000 0.444 16 A N -0.744 122.007 122.820 -0.115 0.000 1.898 16 A HA -0.147 4.179 4.320 0.010 0.000 0.216 16 A C 1.873 179.481 177.584 0.041 0.000 1.181 16 A CA 1.544 53.553 52.037 -0.045 0.000 0.620 16 A CB -1.058 17.917 19.000 -0.041 0.000 0.819 16 A HN 0.770 nan 8.150 nan 0.000 0.442 17 H N -0.160 118.909 119.070 -0.002 0.000 2.387 17 H HA -0.102 4.460 4.556 0.010 0.000 0.299 17 H C 1.636 176.961 175.328 -0.005 0.000 1.099 17 H CA 0.884 56.930 56.048 -0.004 0.000 1.315 17 H CB -0.001 29.759 29.762 -0.003 0.000 1.380 17 H HN 0.416 nan 8.280 nan 0.000 0.513 18 N N 0.828 119.590 118.700 0.103 0.000 2.381 18 N HA -0.085 4.660 4.740 0.010 0.000 0.182 18 N C 1.278 176.808 175.510 0.034 0.000 1.025 18 N CA 0.756 53.837 53.050 0.052 0.000 0.888 18 N CB -0.018 38.485 38.487 0.027 0.000 0.965 18 N HN 0.437 nan 8.380 nan 0.000 0.438 19 R N -0.263 120.256 120.500 0.031 0.000 2.310 19 R HA 0.161 4.507 4.340 0.010 0.000 0.202 19 R C 0.744 177.055 176.300 0.019 0.000 0.933 19 R CA 0.478 56.589 56.100 0.017 0.000 1.054 19 R CB 0.269 30.573 30.300 0.008 0.000 0.985 19 R HN 0.177 nan 8.270 nan 0.000 0.489 20 G N 1.352 110.172 108.800 0.033 0.000 2.141 20 G HA2 -0.245 3.721 3.960 0.010 0.000 0.242 20 G HA3 -0.245 3.721 3.960 0.010 0.000 0.242 20 G C -0.023 174.890 174.900 0.022 0.000 0.982 20 G CA -0.336 44.776 45.100 0.021 0.000 0.662 20 G HN 0.194 nan 8.290 nan 0.000 0.527 21 L N 1.615 122.867 121.223 0.049 0.000 2.262 21 L HA 0.596 4.942 4.340 0.010 0.000 0.288 21 L C 1.311 178.243 176.870 0.105 0.000 1.035 21 L CA 0.200 55.069 54.840 0.049 0.000 0.820 21 L CB 1.573 43.651 42.059 0.032 0.000 1.204 21 L HN 0.312 nan 8.230 nan 0.000 0.424 22 T N -2.776 111.800 114.554 0.036 0.000 3.058 22 T HA 0.278 4.634 4.350 0.010 0.000 0.278 22 T C 1.078 175.774 174.700 -0.005 0.000 0.974 22 T CA 0.304 62.396 62.100 -0.013 0.000 0.893 22 T CB 0.856 69.662 68.868 -0.102 0.000 1.138 22 T HN 0.781 nan 8.240 nan 0.000 0.529 23 G N 1.316 110.122 108.800 0.010 0.000 2.157 23 G HA2 -0.251 3.715 3.960 0.010 0.000 0.239 23 G HA3 -0.251 3.715 3.960 0.010 0.000 0.239 23 G C 0.161 175.067 174.900 0.009 0.000 0.982 23 G CA 0.039 45.147 45.100 0.014 0.000 0.650 23 G HN 0.809 nan 8.290 nan 0.000 0.527 24 S N 0.185 115.883 115.700 -0.004 0.000 2.575 24 S HA 0.436 4.912 4.470 0.010 0.000 0.295 24 S C 1.793 176.396 174.600 0.006 0.000 1.267 24 S CA 1.889 60.089 58.200 0.000 0.000 1.074 24 S CB 0.113 63.307 63.200 -0.011 0.000 0.829 24 S HN 2.203 nan 8.310 nan 0.000 0.497 25 G N 2.883 111.703 108.800 0.033 0.000 2.159 25 G HA2 -0.213 3.753 3.960 0.010 0.000 0.256 25 G HA3 -0.213 3.753 3.960 0.010 0.000 0.256 25 G C -0.022 174.923 174.900 0.075 0.000 0.977 25 G CA 0.140 45.271 45.100 0.051 0.000 0.652 25 G HN 0.928 nan 8.290 nan 0.000 0.531 26 V N 0.876 120.843 119.914 0.088 0.000 2.398 26 V HA 0.471 4.597 4.120 0.010 0.000 0.286 26 V C 0.383 176.659 176.094 0.303 0.000 1.026 26 V CA -0.771 61.618 62.300 0.147 0.000 0.868 26 V CB 1.687 33.531 31.823 0.035 0.000 0.982 26 V HN 0.285 nan 8.190 nan 0.000 0.443 27 K N 3.788 124.485 120.400 0.495 0.000 2.234 27 K HA 0.665 4.991 4.320 0.010 0.000 0.277 27 K C -1.109 175.648 176.600 0.261 0.000 1.038 27 K CA -0.445 56.037 56.287 0.325 0.000 0.888 27 K CB 1.811 34.344 32.500 0.055 0.000 1.091 27 K HN 0.461 nan 8.250 nan 0.000 0.467 28 V N 2.272 122.368 119.914 0.303 0.000 2.483 28 V HA 0.434 4.560 4.120 0.010 0.000 0.297 28 V C -0.435 175.841 176.094 0.303 0.000 1.027 28 V CA -1.048 61.396 62.300 0.240 0.000 0.855 28 V CB 1.556 33.485 31.823 0.178 0.000 0.995 28 V HN 0.870 nan 8.190 nan 0.000 0.424 29 A N 4.576 127.551 122.820 0.258 0.000 2.274 29 A HA 0.762 5.088 4.320 0.010 0.000 0.309 29 A C -0.454 177.246 177.584 0.193 0.000 1.226 29 A CA -0.455 51.758 52.037 0.293 0.000 0.853 29 A CB 1.072 20.275 19.000 0.338 0.000 1.146 29 A HN 0.711 nan 8.150 nan 0.000 0.518 30 V N 4.503 124.511 119.914 0.158 0.000 2.304 30 V HA 0.179 4.305 4.120 0.010 0.000 0.269 30 V C -0.533 175.614 176.094 0.088 0.000 1.036 30 V CA -0.167 62.196 62.300 0.105 0.000 0.840 30 V CB 0.544 32.413 31.823 0.076 0.000 1.036 30 V HN 0.700 nan 8.190 nan 0.000 0.466 31 L N 5.861 127.140 121.223 0.092 0.000 2.312 31 L HA 0.530 4.875 4.340 0.010 0.000 0.287 31 L C 0.275 177.184 176.870 0.064 0.000 1.091 31 L CA 0.948 55.836 54.840 0.079 0.000 0.846 31 L CB 0.079 42.193 42.059 0.091 0.000 1.219 31 L HN 0.668 nan 8.230 nan 0.000 0.439 32 D N -0.405 120.025 120.400 0.049 0.000 3.831 32 D HA 0.111 4.757 4.640 0.010 0.000 0.327 32 D C 0.791 177.107 176.300 0.026 0.000 1.505 32 D CA 0.470 54.497 54.000 0.044 0.000 0.976 32 D CB 1.177 42.016 40.800 0.064 0.000 1.421 32 D HN 0.287 nan 8.370 nan 0.000 0.624 33 T N -0.982 113.588 114.554 0.027 0.000 3.160 33 T HA 0.476 4.832 4.350 0.010 0.000 0.257 33 T C 1.013 175.706 174.700 -0.012 0.000 1.147 33 T CA 1.077 63.182 62.100 0.010 0.000 1.064 33 T CB -0.185 68.699 68.868 0.027 0.000 0.949 33 T HN 0.842 nan 8.240 nan 0.000 0.526 34 G N 0.711 109.502 108.800 -0.015 0.000 2.498 34 G HA2 0.128 4.094 3.960 0.010 0.000 0.651 34 G HA3 0.128 4.094 3.960 0.010 0.000 0.651 34 G C -1.293 173.587 174.900 -0.033 0.000 1.284 34 G CA -0.692 44.385 45.100 -0.039 0.000 0.950 34 G HN 0.557 nan 8.290 nan 0.000 0.511 35 I N 0.775 121.317 120.570 -0.047 0.000 2.500 35 I HA 0.435 4.611 4.170 0.010 0.000 0.286 35 I C 0.573 176.659 176.117 -0.053 0.000 1.063 35 I CA -0.680 60.592 61.300 -0.047 0.000 1.062 35 I CB 1.959 39.934 38.000 -0.041 0.000 1.223 35 I HN 0.527 nan 8.210 nan 0.000 0.435 39 H N 2.974 122.006 119.070 -0.065 0.000 3.038 39 H HA 0.335 4.896 4.556 0.009 0.000 0.362 39 H C -2.374 172.928 175.328 -0.043 0.000 1.167 39 H CA -1.624 54.381 56.048 -0.072 0.000 1.197 39 H CB 2.716 32.422 29.762 -0.092 0.000 1.840 39 H HN 0.311 nan 8.280 nan 0.000 0.540 40 P HA -0.081 nan 4.420 nan 0.000 0.221 40 P C 0.621 178.021 177.300 0.167 0.000 1.145 40 P CA 1.098 64.216 63.100 0.029 0.000 0.795 40 P CB 0.450 32.127 31.700 -0.039 0.000 0.775 41 D N -1.182 119.454 120.400 0.393 0.000 2.342 41 D HA 0.193 4.839 4.640 0.010 0.000 0.221 41 D C 0.223 176.587 176.300 0.107 0.000 1.101 41 D CA 0.101 54.251 54.000 0.250 0.000 0.837 41 D CB -0.095 40.904 40.800 0.332 0.000 0.938 41 D HN 0.117 nan 8.370 nan 0.000 0.508 42 L N -0.087 121.194 121.223 0.097 0.000 2.354 42 L HA 0.475 4.821 4.340 0.010 0.000 0.264 42 L C -0.308 176.565 176.870 0.005 0.000 1.008 42 L CA -1.113 53.735 54.840 0.013 0.000 0.819 42 L CB 1.853 43.900 42.059 -0.021 0.000 1.339 42 L HN -0.305 nan 8.230 nan 0.000 0.420 43 N N 2.107 120.792 118.700 -0.025 0.000 2.623 43 N HA 0.430 5.176 4.740 0.010 0.000 0.256 43 N C -1.296 174.166 175.510 -0.081 0.000 1.045 43 N CA -0.309 52.715 53.050 -0.042 0.000 0.863 43 N CB 0.666 39.130 38.487 -0.038 0.000 1.182 43 N HN 0.465 nan 8.380 nan 0.000 0.523 44 I N 3.706 124.223 120.570 -0.088 0.000 2.301 44 I HA 0.277 4.453 4.170 0.010 0.000 0.292 44 I C 1.512 177.517 176.117 -0.186 0.000 1.046 44 I CA -0.629 60.592 61.300 -0.132 0.000 1.282 44 I CB 1.014 38.959 38.000 -0.092 0.000 1.409 44 I HN 0.236 nan 8.210 nan 0.000 0.484 45 R N 4.352 124.640 120.500 -0.353 0.000 2.200 45 R HA 0.309 4.655 4.340 0.010 0.000 0.208 45 R C 0.813 176.941 176.300 -0.286 0.000 1.033 45 R CA 0.218 56.084 56.100 -0.390 0.000 1.000 45 R CB 0.091 29.989 30.300 -0.669 0.000 0.906 45 R HN 0.893 nan 8.270 nan 0.000 0.462 46 G N -1.661 106.971 108.800 -0.280 0.000 2.336 46 G HA2 0.392 4.358 3.960 0.010 0.000 0.286 46 G HA3 0.392 4.358 3.960 0.010 0.000 0.286 46 G C -0.936 174.055 174.900 0.151 0.000 1.269 46 G CA -0.205 44.931 45.100 0.060 0.000 0.873 46 G HN 0.426 nan 8.290 nan 0.000 0.494 47 G N -1.959 106.981 108.800 0.232 0.000 2.362 47 G HA2 0.715 4.681 3.960 0.010 0.000 0.288 47 G HA3 0.715 4.681 3.960 0.010 0.000 0.288 47 G C -0.776 173.934 174.900 -0.316 0.000 1.305 47 G CA 1.041 46.083 45.100 -0.097 0.000 0.910 47 G HN 2.526 nan 8.290 nan 0.000 0.518 48 A N -1.228 121.220 122.820 -0.621 0.000 2.612 48 A HA 0.971 5.297 4.320 0.010 0.000 0.293 48 A C -0.466 176.689 177.584 -0.715 0.000 1.075 48 A CA 0.496 52.112 52.037 -0.701 0.000 0.680 48 A CB 1.443 19.821 19.000 -1.036 0.000 1.279 48 A HN 2.207 nan 8.150 nan 0.000 0.411 49 S N -0.315 114.938 115.700 -0.745 0.000 2.473 49 S HA 0.719 5.194 4.470 0.010 0.000 0.307 49 S C -1.034 173.049 174.600 -0.862 0.000 1.094 49 S CA -0.369 57.484 58.200 -0.578 0.000 1.070 49 S CB 0.233 63.245 63.200 -0.313 0.000 1.019 49 S HN 0.626 nan 8.310 nan 0.000 0.480 50 F N 3.214 123.105 119.950 -0.098 0.000 2.668 50 F HA 0.367 4.897 4.527 0.005 0.000 0.301 50 F C 0.052 175.828 175.800 -0.039 0.000 1.106 50 F CA -0.298 57.667 58.000 -0.058 0.000 1.289 50 F CB 0.864 39.835 39.000 -0.048 0.000 1.006 50 F HN 0.297 nan 8.300 nan 0.000 0.535 51 V N 2.985 122.900 119.914 0.002 0.000 2.333 51 V HA 0.323 4.448 4.120 0.010 0.000 0.274 51 V C -2.140 173.946 176.094 -0.014 0.000 1.028 51 V CA -2.107 60.198 62.300 0.010 0.000 0.851 51 V CB 0.925 32.744 31.823 -0.008 0.000 1.000 51 V HN -0.084 nan 8.190 nan 0.000 0.456 52 P HA 0.287 nan 4.420 nan 0.000 0.267 52 P C 1.013 178.306 177.300 -0.012 0.000 1.205 52 P CA 0.993 64.092 63.100 -0.003 0.000 0.765 52 P CB 0.862 32.568 31.700 0.010 0.000 0.828 53 G N 2.268 111.056 108.800 -0.020 0.000 2.217 53 G HA2 -0.221 3.745 3.960 0.010 0.000 0.246 53 G HA3 -0.221 3.745 3.960 0.010 0.000 0.246 53 G C -0.023 174.860 174.900 -0.029 0.000 0.990 53 G CA -0.265 44.823 45.100 -0.020 0.000 0.627 53 G HN 0.592 nan 8.290 nan 0.000 0.522 54 E N 0.588 120.764 120.200 -0.040 0.000 3.386 54 E HA 0.217 4.573 4.350 0.010 0.000 0.236 54 E C -1.935 174.619 176.600 -0.076 0.000 1.227 54 E CA -1.444 54.925 56.400 -0.051 0.000 0.970 54 E CB 1.921 31.591 29.700 -0.049 0.000 1.343 54 E HN 0.236 nan 8.360 nan 0.000 0.397 55 P HA -0.147 nan 4.420 nan 0.000 0.222 55 P C 0.783 178.015 177.300 -0.115 0.000 1.147 55 P CA 0.836 63.877 63.100 -0.098 0.000 0.790 55 P CB 0.367 32.024 31.700 -0.072 0.000 0.780 56 S N -0.193 115.451 115.700 -0.093 0.000 2.601 56 S HA 0.223 4.698 4.470 0.010 0.000 0.271 56 S C 1.333 175.868 174.600 -0.107 0.000 1.305 56 S CA -0.048 58.098 58.200 -0.091 0.000 1.022 56 S CB 0.319 63.479 63.200 -0.068 0.000 0.940 56 S HN 0.189 nan 8.310 nan 0.000 0.525 57 T N 1.305 115.794 114.554 -0.109 0.000 3.107 57 T HA 0.177 4.533 4.350 0.010 0.000 0.249 57 T C 0.744 175.394 174.700 -0.083 0.000 1.096 57 T CA -0.153 61.879 62.100 -0.113 0.000 1.012 57 T CB -0.043 68.749 68.868 -0.126 0.000 0.977 57 T HN 0.504 nan 8.240 nan 0.000 0.527 61 G N 2.727 111.495 108.800 -0.055 0.000 3.284 61 G HA2 -0.027 3.939 3.960 0.010 0.000 0.236 61 G HA3 -0.027 3.939 3.960 0.010 0.000 0.236 61 G C 0.854 175.730 174.900 -0.040 0.000 1.158 61 G CA -0.052 45.019 45.100 -0.049 0.000 0.774 61 G HN 0.444 nan 8.290 nan 0.000 0.545 62 N N -0.020 118.657 118.700 -0.039 0.000 2.646 62 N HA 0.155 4.901 4.740 0.010 0.000 0.214 62 N C 1.696 177.183 175.510 -0.037 0.000 1.042 62 N CA 1.586 54.642 53.050 0.010 0.000 0.925 62 N CB 0.553 39.077 38.487 0.060 0.000 1.383 62 N HN 0.297 nan 8.380 nan 0.000 0.439 63 G N -0.142 108.576 108.800 -0.137 0.000 2.352 63 G HA2 -0.201 3.765 3.960 0.010 0.000 0.204 63 G HA3 -0.201 3.765 3.960 0.010 0.000 0.204 63 G C 0.761 175.591 174.900 -0.118 0.000 1.004 63 G CA 0.448 45.299 45.100 -0.416 0.000 0.648 63 G HN 0.470 nan 8.290 nan 0.000 0.491 64 H N 0.650 119.725 119.070 0.008 0.000 2.321 64 H HA 0.095 4.656 4.556 0.009 0.000 0.300 64 H C 2.824 178.195 175.328 0.072 0.000 1.087 64 H CA 2.877 58.964 56.048 0.065 0.000 1.319 64 H CB -0.361 29.420 29.762 0.032 0.000 1.379 64 H HN 0.475 nan 8.280 nan 0.000 0.501 65 G N -0.952 107.931 108.800 0.139 0.000 2.422 65 G HA2 -0.258 3.707 3.960 0.010 0.000 0.218 65 G HA3 -0.258 3.707 3.960 0.010 0.000 0.218 65 G C 1.733 176.655 174.900 0.036 0.000 1.146 65 G CA 1.446 46.592 45.100 0.077 0.000 0.769 65 G HN 0.380 nan 8.290 nan 0.000 0.547 66 T N -0.249 114.300 114.554 -0.009 0.000 2.746 66 T HA -0.112 4.244 4.350 0.010 0.000 0.267 66 T C 2.019 176.702 174.700 -0.028 0.000 1.039 66 T CA 1.226 63.291 62.100 -0.057 0.000 1.142 66 T CB -0.370 68.420 68.868 -0.129 0.000 0.866 66 T HN 0.380 nan 8.240 nan 0.000 0.444 67 H N 0.938 119.995 119.070 -0.023 0.000 2.270 67 H HA -0.049 4.512 4.556 0.009 0.000 0.299 67 H C 2.312 177.637 175.328 -0.006 0.000 1.077 67 H CA 1.626 57.690 56.048 0.026 0.000 1.294 67 H CB -0.499 29.308 29.762 0.074 0.000 1.371 67 H HN 0.142 nan 8.280 nan 0.000 0.491 68 V N 1.525 121.540 119.914 0.169 0.000 2.282 68 V HA -0.314 3.811 4.120 0.010 0.000 0.249 68 V C 3.100 179.195 176.094 0.001 0.000 1.057 68 V CA 1.844 64.202 62.300 0.097 0.000 1.032 68 V CB -1.351 30.546 31.823 0.123 0.000 0.645 68 V HN 0.598 nan 8.190 nan 0.000 0.447 69 A N 0.521 123.335 122.820 -0.011 0.000 1.892 69 A HA -0.175 4.150 4.320 0.010 0.000 0.218 69 A C 2.426 179.960 177.584 -0.082 0.000 1.188 69 A CA 2.207 54.222 52.037 -0.037 0.000 0.631 69 A CB -1.324 17.652 19.000 -0.039 0.000 0.822 69 A HN 0.568 nan 8.150 nan 0.000 0.447 70 G N -1.586 107.134 108.800 -0.134 0.000 2.432 70 G HA2 -0.101 3.865 3.960 0.010 0.000 0.219 70 G HA3 -0.101 3.865 3.960 0.010 0.000 0.219 70 G C 1.512 176.314 174.900 -0.164 0.000 1.135 70 G CA 1.582 46.583 45.100 -0.165 0.000 0.767 70 G HN 0.449 nan 8.290 nan 0.000 0.550 71 T N 1.309 115.744 114.554 -0.197 0.000 2.777 71 T HA -0.027 4.329 4.350 0.010 0.000 0.266 71 T C 2.382 176.956 174.700 -0.211 0.000 1.040 71 T CA 0.951 62.894 62.100 -0.262 0.000 1.141 71 T CB -0.107 68.550 68.868 -0.351 0.000 0.868 71 T HN 0.287 nan 8.240 nan 0.000 0.444 72 I N 0.835 121.328 120.570 -0.128 0.000 2.163 72 I HA -0.007 4.168 4.170 0.010 0.000 0.240 72 I C 1.902 177.994 176.117 -0.042 0.000 1.081 72 I CA 1.165 62.426 61.300 -0.065 0.000 1.353 72 I CB -0.088 37.905 38.000 -0.013 0.000 1.054 72 I HN 0.161 nan 8.210 nan 0.000 0.407 73 A N 0.324 123.114 122.820 -0.049 0.000 2.676 73 A HA 0.684 5.009 4.320 0.010 0.000 0.258 73 A C 0.344 177.899 177.584 -0.049 0.000 0.898 73 A CA -0.319 51.694 52.037 -0.039 0.000 1.087 73 A CB -0.330 18.657 19.000 -0.022 0.000 1.214 73 A HN 0.159 nan 8.150 nan 0.000 0.474 74 A N 0.641 123.426 122.820 -0.059 0.000 2.546 74 A HA 0.487 4.813 4.320 0.010 0.000 0.243 74 A C 0.433 177.998 177.584 -0.031 0.000 1.063 74 A CA 0.134 52.145 52.037 -0.044 0.000 0.757 74 A CB -0.211 18.765 19.000 -0.040 0.000 0.991 74 A HN 0.654 nan 8.150 nan 0.000 0.503 75 L N 1.747 122.962 121.223 -0.013 0.000 2.485 75 L HA 0.059 4.404 4.340 0.010 0.000 0.275 75 L C 0.430 177.285 176.870 -0.025 0.000 1.207 75 L CA -0.155 54.673 54.840 -0.020 0.000 0.855 75 L CB 0.284 42.344 42.059 0.001 0.000 1.114 75 L HN 0.707 nan 8.230 nan 0.000 0.485 76 D N 2.940 123.308 120.400 -0.053 0.000 2.441 76 D HA 0.210 4.856 4.640 0.010 0.000 0.221 76 D C -0.407 175.875 176.300 -0.030 0.000 1.156 76 D CA -0.179 53.788 54.000 -0.055 0.000 0.896 76 D CB 0.200 40.934 40.800 -0.110 0.000 1.028 76 D HN 0.639 nan 8.370 nan 0.000 0.509 77 N N -0.003 118.689 118.700 -0.013 0.000 3.633 77 N HA 0.218 4.964 4.740 0.010 0.000 0.344 77 N C -0.363 175.146 175.510 -0.001 0.000 1.627 77 N CA -0.634 52.414 53.050 -0.004 0.000 0.754 77 N CB 0.112 38.602 38.487 0.006 0.000 2.450 77 N HN -0.092 nan 8.380 nan 0.000 0.592 78 S N -0.686 115.016 115.700 0.005 0.000 2.582 78 S HA 0.424 4.900 4.470 0.010 0.000 0.234 78 S C 0.318 174.919 174.600 0.002 0.000 0.961 78 S CA -0.525 57.676 58.200 0.002 0.000 0.953 78 S CB -1.194 62.008 63.200 0.003 0.000 0.800 78 S HN 0.493 nan 8.310 nan 0.000 0.471 79 I N -4.455 116.120 120.570 0.009 0.000 3.191 79 I HA 0.859 5.035 4.170 0.010 0.000 0.313 79 I C 0.645 176.752 176.117 -0.017 0.000 1.193 79 I CA -0.866 60.442 61.300 0.013 0.000 0.968 79 I CB 1.014 39.059 38.000 0.076 0.000 1.262 79 I HN 0.221 nan 8.210 nan 0.000 0.456 80 G N 2.051 110.778 108.800 -0.120 0.000 2.583 80 G HA2 -0.171 3.795 3.960 0.010 0.000 0.292 80 G HA3 -0.171 3.795 3.960 0.010 0.000 0.292 80 G C 0.107 174.807 174.900 -0.333 0.000 1.203 80 G CA 1.351 46.201 45.100 -0.418 0.000 0.987 80 G HN 1.820 nan 8.290 nan 0.000 0.554 81 V N -2.630 117.189 119.914 -0.160 0.000 3.417 81 V HA 0.950 5.076 4.120 0.010 0.000 0.297 81 V C -0.119 175.953 176.094 -0.037 0.000 1.271 81 V CA -0.019 62.221 62.300 -0.100 0.000 1.012 81 V CB 1.501 33.273 31.823 -0.084 0.000 1.241 81 V HN 2.045 nan 8.190 nan 0.000 0.477 82 L N 0.536 121.743 121.223 -0.026 0.000 2.464 82 L HA 0.922 5.268 4.340 0.010 0.000 0.266 82 L C 0.054 176.921 176.870 -0.004 0.000 0.965 82 L CA 0.420 55.258 54.840 -0.004 0.000 0.833 82 L CB 1.359 43.437 42.059 0.030 0.000 1.296 82 L HN 1.130 nan 8.230 nan 0.000 0.405 83 G N 2.547 111.339 108.800 -0.014 0.000 2.580 83 G HA2 0.443 4.408 3.960 0.010 0.000 0.278 83 G HA3 0.443 4.408 3.960 0.010 0.000 0.278 83 G C 0.661 175.598 174.900 0.062 0.000 1.212 83 G CA -0.135 44.951 45.100 -0.025 0.000 0.939 83 G HN 0.593 nan 8.290 nan 0.000 0.513 84 V N 0.646 120.578 119.914 0.029 0.000 2.358 84 V HA 0.040 4.165 4.120 0.010 0.000 0.246 84 V C 1.936 178.158 176.094 0.213 0.000 1.047 84 V CA 2.158 64.525 62.300 0.111 0.000 1.035 84 V CB -0.509 31.338 31.823 0.040 0.000 0.658 84 V HN 0.828 nan 8.190 nan 0.000 0.452 85 A N 0.348 123.224 122.820 0.092 0.000 2.938 85 A HA 0.549 4.875 4.320 0.010 0.000 0.344 85 A C -1.495 176.078 177.584 -0.018 0.000 1.142 85 A CA -1.031 51.041 52.037 0.058 0.000 0.841 85 A CB 0.384 19.416 19.000 0.054 0.000 1.083 85 A HN 0.311 nan 8.150 nan 0.000 0.479 86 P HA -0.056 nan 4.420 nan 0.000 0.228 86 P C 0.877 178.129 177.300 -0.080 0.000 1.151 86 P CA 1.172 64.206 63.100 -0.110 0.000 0.770 86 P CB 0.384 31.968 31.700 -0.194 0.000 0.786 87 S N -1.197 114.463 115.700 -0.067 0.000 2.539 87 S HA 0.357 4.833 4.470 0.010 0.000 0.221 87 S C 1.013 175.610 174.600 -0.006 0.000 0.987 87 S CA -0.357 57.820 58.200 -0.038 0.000 0.929 87 S CB -0.084 63.092 63.200 -0.039 0.000 0.832 87 S HN 0.201 nan 8.310 nan 0.000 0.492 88 A N 2.030 124.854 122.820 0.008 0.000 2.507 88 A HA 0.180 4.505 4.320 0.010 0.000 0.235 88 A C 0.138 177.752 177.584 0.051 0.000 1.070 88 A CA 0.046 52.111 52.037 0.047 0.000 0.768 88 A CB 0.133 19.168 19.000 0.059 0.000 1.011 88 A HN 0.438 nan 8.150 nan 0.000 0.502 89 E N 0.641 120.904 120.200 0.104 0.000 2.105 89 E HA 0.291 4.646 4.350 0.010 0.000 0.285 89 E C -1.102 175.553 176.600 0.091 0.000 1.055 89 E CA -0.416 56.036 56.400 0.087 0.000 0.843 89 E CB 0.855 30.689 29.700 0.224 0.000 1.067 89 E HN 0.437 nan 8.360 nan 0.000 0.398 90 L N 4.376 125.540 121.223 -0.099 0.000 2.292 90 L HA 0.265 4.611 4.340 0.010 0.000 0.284 90 L C -1.350 175.347 176.870 -0.288 0.000 1.065 90 L CA -0.248 54.552 54.840 -0.067 0.000 0.806 90 L CB 0.185 42.202 42.059 -0.069 0.000 1.175 90 L HN 0.380 nan 8.230 nan 0.000 0.431 91 Y N 3.380 123.738 120.300 0.098 0.000 2.350 91 Y HA 0.641 5.194 4.550 0.005 0.000 0.338 91 Y C 0.310 176.229 175.900 0.032 0.000 0.961 91 Y CA -0.938 57.228 58.100 0.111 0.000 1.100 91 Y CB 1.759 40.386 38.460 0.279 0.000 1.179 91 Y HN 0.670 nan 8.280 nan 0.000 0.454 92 A N 3.542 126.391 122.820 0.049 0.000 2.343 92 A HA 0.554 4.880 4.320 0.010 0.000 0.305 92 A C -0.805 176.711 177.584 -0.113 0.000 1.308 92 A CA -0.450 51.570 52.037 -0.027 0.000 0.949 92 A CB -0.435 18.529 19.000 -0.060 0.000 1.148 92 A HN 0.540 nan 8.150 nan 0.000 0.545 93 V N 4.492 124.350 119.914 -0.093 0.000 2.277 93 V HA 0.190 4.316 4.120 0.010 0.000 0.269 93 V C 0.480 176.540 176.094 -0.057 0.000 1.036 93 V CA -0.525 61.677 62.300 -0.163 0.000 0.821 93 V CB 0.773 32.539 31.823 -0.096 0.000 1.052 93 V HN 0.859 nan 8.190 nan 0.000 0.462 94 K N 3.776 124.114 120.400 -0.102 0.000 2.292 94 K HA 0.300 4.626 4.320 0.010 0.000 0.290 94 K C 0.697 177.320 176.600 0.039 0.000 1.083 94 K CA -0.091 56.167 56.287 -0.048 0.000 0.918 94 K CB 1.075 33.517 32.500 -0.098 0.000 1.089 94 K HN 0.619 nan 8.250 nan 0.000 0.473 95 V N 2.792 122.747 119.914 0.068 0.000 3.604 95 V HA 0.292 4.417 4.120 0.010 0.000 0.277 95 V C -0.057 176.069 176.094 0.053 0.000 1.399 95 V CA -0.230 62.130 62.300 0.099 0.000 1.034 95 V CB -0.109 31.771 31.823 0.095 0.000 0.824 95 V HN 0.459 nan 8.190 nan 0.000 0.439 96 L N 1.441 122.680 121.223 0.027 0.000 2.342 96 L HA 0.907 5.253 4.340 0.010 0.000 0.271 96 L C 0.748 177.617 176.870 -0.001 0.000 1.008 96 L CA -0.341 54.505 54.840 0.009 0.000 0.818 96 L CB 1.508 43.565 42.059 -0.004 0.000 1.296 96 L HN 0.180 nan 8.230 nan 0.000 0.427 97 G N 0.180 108.977 108.800 -0.005 0.000 2.588 97 G HA2 0.425 4.391 3.960 0.010 0.000 0.281 97 G HA3 0.425 4.391 3.960 0.010 0.000 0.281 97 G C 0.924 175.817 174.900 -0.011 0.000 1.236 97 G CA 0.084 45.178 45.100 -0.010 0.000 0.969 97 G HN 0.820 nan 8.290 nan 0.000 0.504 98 A N -0.253 122.560 122.820 -0.012 0.000 1.986 98 A HA -0.120 4.206 4.320 0.010 0.000 0.220 98 A C 2.591 180.175 177.584 -0.000 0.000 1.171 98 A CA 2.771 54.803 52.037 -0.008 0.000 0.640 98 A CB -0.804 18.189 19.000 -0.012 0.000 0.811 98 A HN 1.271 nan 8.150 nan 0.000 0.451 99 S N -1.858 113.839 115.700 -0.006 0.000 2.507 99 S HA 0.278 4.754 4.470 0.010 0.000 0.235 99 S C 1.576 176.164 174.600 -0.020 0.000 0.988 99 S CA 1.212 59.408 58.200 -0.007 0.000 0.944 99 S CB -0.582 62.613 63.200 -0.009 0.000 0.762 99 S HN 2.004 nan 8.310 nan 0.000 0.526 100 G N 0.895 109.677 108.800 -0.031 0.000 2.157 100 G HA2 -0.248 3.718 3.960 0.010 0.000 0.248 100 G HA3 -0.248 3.718 3.960 0.010 0.000 0.248 100 G C 0.098 174.956 174.900 -0.070 0.000 0.979 100 G CA 0.286 45.342 45.100 -0.073 0.000 0.650 100 G HN 1.465 nan 8.290 nan 0.000 0.529 101 S N -0.863 114.814 115.700 -0.038 0.000 2.568 101 S HA 0.943 5.418 4.470 0.010 0.000 0.302 101 S C 0.079 174.673 174.600 -0.011 0.000 1.082 101 S CA 0.250 58.434 58.200 -0.027 0.000 1.009 101 S CB 2.847 66.034 63.200 -0.021 0.000 1.069 101 S HN 1.844 nan 8.310 nan 0.000 0.500 102 G N -0.170 108.629 108.800 -0.002 0.000 2.692 102 G HA2 0.712 4.678 3.960 0.010 0.000 0.291 102 G HA3 0.712 4.678 3.960 0.010 0.000 0.291 102 G C -0.798 174.110 174.900 0.014 0.000 1.423 102 G CA -0.540 44.566 45.100 0.010 0.000 0.843 102 G HN 1.152 nan 8.290 nan 0.000 0.486 103 A N 0.468 123.299 122.820 0.020 0.000 2.371 103 A HA 0.522 4.848 4.320 0.010 0.000 0.257 103 A C 1.521 179.118 177.584 0.021 0.000 1.089 103 A CA -0.535 51.513 52.037 0.019 0.000 0.794 103 A CB 0.166 19.178 19.000 0.020 0.000 1.029 103 A HN 0.587 nan 8.150 nan 0.000 0.488 104 I N 2.075 122.655 120.570 0.017 0.000 2.194 104 I HA -0.263 3.913 4.170 0.010 0.000 0.246 104 I C 2.717 178.839 176.117 0.008 0.000 1.093 104 I CA 2.435 63.746 61.300 0.018 0.000 1.355 104 I CB -1.571 36.438 38.000 0.016 0.000 1.046 104 I HN 0.844 nan 8.210 nan 0.000 0.413 105 S N 0.168 115.870 115.700 0.005 0.000 2.382 105 S HA -0.144 4.332 4.470 0.010 0.000 0.228 105 S C 2.129 176.718 174.600 -0.018 0.000 1.027 105 S CA 1.487 59.683 58.200 -0.008 0.000 0.991 105 S CB -0.647 62.554 63.200 0.001 0.000 0.823 105 S HN 0.373 nan 8.310 nan 0.000 0.469 106 S N 2.174 117.883 115.700 0.016 0.000 2.368 106 S HA 0.091 4.567 4.470 0.010 0.000 0.224 106 S C 1.800 176.394 174.600 -0.010 0.000 1.029 106 S CA 1.373 59.601 58.200 0.046 0.000 0.988 106 S CB -0.543 62.717 63.200 0.100 0.000 0.838 106 S HN 0.535 nan 8.310 nan 0.000 0.462 107 I N 1.790 122.362 120.570 0.003 0.000 2.179 107 I HA -0.217 3.959 4.170 0.010 0.000 0.242 107 I C 2.717 178.810 176.117 -0.039 0.000 1.088 107 I CA 1.179 62.481 61.300 0.003 0.000 1.357 107 I CB -0.524 37.495 38.000 0.030 0.000 1.051 107 I HN 0.261 nan 8.210 nan 0.000 0.409 108 A N 0.164 122.954 122.820 -0.050 0.000 1.902 108 A HA -0.244 4.081 4.320 0.010 0.000 0.217 108 A C 2.284 179.775 177.584 -0.155 0.000 1.181 108 A CA 1.504 53.500 52.037 -0.069 0.000 0.623 108 A CB -0.623 18.347 19.000 -0.050 0.000 0.818 108 A HN 0.469 nan 8.150 nan 0.000 0.443 109 Q N -0.818 118.821 119.800 -0.268 0.000 2.124 109 Q HA -0.137 4.208 4.340 0.010 0.000 0.202 109 Q C 2.206 177.713 176.000 -0.823 0.000 0.977 109 Q CA 1.221 56.683 55.803 -0.569 0.000 0.850 109 Q CB -0.443 27.841 28.738 -0.756 0.000 0.901 109 Q HN 0.703 nan 8.270 nan 0.000 0.429 110 G N 0.848 109.279 108.800 -0.615 0.000 2.418 110 G HA2 -0.223 3.742 3.960 0.010 0.000 0.217 110 G HA3 -0.223 3.742 3.960 0.010 0.000 0.217 110 G C 1.388 176.303 174.900 0.024 0.000 1.158 110 G CA 0.473 45.443 45.100 -0.216 0.000 0.771 110 G HN 0.179 nan 8.290 nan 0.000 0.545 111 L N 0.095 121.310 121.223 -0.014 0.000 2.109 111 L HA 0.001 4.347 4.340 0.010 0.000 0.207 111 L C 2.935 179.817 176.870 0.021 0.000 1.086 111 L CA 0.756 55.618 54.840 0.036 0.000 0.760 111 L CB -0.184 41.883 42.059 0.013 0.000 0.910 111 L HN 0.118 nan 8.230 nan 0.000 0.437 112 E N -0.711 119.470 120.200 -0.032 0.000 2.051 112 E HA -0.276 4.080 4.350 0.010 0.000 0.192 112 E C 1.756 178.355 176.600 -0.002 0.000 0.991 112 E CA 1.343 57.720 56.400 -0.038 0.000 0.799 112 E CB -0.475 29.182 29.700 -0.071 0.000 0.748 112 E HN 0.547 nan 8.360 nan 0.000 0.449 113 W N 1.840 123.059 121.300 -0.135 0.000 2.318 113 W HA -0.262 4.402 4.660 0.007 0.000 0.313 113 W C 2.466 178.967 176.519 -0.030 0.000 1.221 113 W CA 2.800 60.129 57.345 -0.026 0.000 1.266 113 W CB -0.363 29.155 29.460 0.098 0.000 1.150 113 W HN 0.086 nan 8.180 nan 0.000 0.496 114 A N 0.541 123.491 122.820 0.217 0.000 1.883 114 A HA -0.100 4.226 4.320 0.010 0.000 0.217 114 A C 2.222 179.688 177.584 -0.196 0.000 1.186 114 A CA 2.195 54.249 52.037 0.028 0.000 0.624 114 A CB -1.746 17.352 19.000 0.164 0.000 0.822 114 A HN 0.455 nan 8.150 nan 0.000 0.444 115 G N -0.572 108.153 108.800 -0.125 0.000 2.422 115 G HA2 -0.214 3.752 3.960 0.010 0.000 0.218 115 G HA3 -0.214 3.752 3.960 0.010 0.000 0.218 115 G C 1.396 176.175 174.900 -0.201 0.000 1.140 115 G CA 0.866 45.883 45.100 -0.137 0.000 0.775 115 G HN 0.553 nan 8.290 nan 0.000 0.545 116 N N 0.936 119.486 118.700 -0.249 0.000 2.331 116 N HA -0.056 4.690 4.740 0.010 0.000 0.180 116 N C 1.002 176.277 175.510 -0.392 0.000 1.019 116 N CA 0.805 53.691 53.050 -0.274 0.000 0.881 116 N CB -0.117 38.237 38.487 -0.222 0.000 0.972 116 N HN 0.311 nan 8.380 nan 0.000 0.435 117 N N -0.512 117.829 118.700 -0.598 0.000 2.214 117 N HA 0.174 4.920 4.740 0.010 0.000 0.214 117 N C 0.376 175.570 175.510 -0.527 0.000 1.132 117 N CA 0.168 52.807 53.050 -0.684 0.000 0.856 117 N CB 0.849 38.567 38.487 -1.281 0.000 1.020 117 N HN 0.088 nan 8.380 nan 0.000 0.509 118 G N 1.024 109.584 108.800 -0.401 0.000 2.273 118 G HA2 -0.283 3.683 3.960 0.010 0.000 0.280 118 G HA3 -0.283 3.683 3.960 0.010 0.000 0.280 118 G C 0.004 174.607 174.900 -0.495 0.000 1.047 118 G CA -0.113 44.771 45.100 -0.361 0.000 0.869 118 G HN 0.081 nan 8.290 nan 0.000 0.502 119 M N -0.533 118.810 119.600 -0.429 0.000 2.238 119 M HA 0.269 4.755 4.480 0.010 0.000 0.347 119 M C 1.444 177.546 176.300 -0.330 0.000 1.173 119 M CA 0.355 55.444 55.300 -0.352 0.000 1.147 119 M CB 0.160 32.664 32.600 -0.159 0.000 1.547 119 M HN 0.368 nan 8.290 nan 0.000 0.455 120 H N 0.410 119.483 119.070 0.005 0.000 2.465 120 H HA 0.251 4.814 4.556 0.012 0.000 0.289 120 H C -0.100 175.259 175.328 0.052 0.000 1.022 120 H CA 0.304 56.370 56.048 0.030 0.000 1.340 120 H CB 0.601 30.389 29.762 0.043 0.000 1.437 120 H HN 0.363 nan 8.280 nan 0.000 0.539 121 V N 0.361 120.377 119.914 0.169 0.000 2.760 121 V HA 0.688 4.814 4.120 0.010 0.000 0.309 121 V C -0.790 175.379 176.094 0.125 0.000 1.077 121 V CA -1.064 61.320 62.300 0.140 0.000 0.910 121 V CB 1.922 33.832 31.823 0.145 0.000 1.008 121 V HN 0.272 nan 8.190 nan 0.000 0.424 122 A N 2.952 125.840 122.820 0.114 0.000 2.319 122 A HA 0.711 5.037 4.320 0.010 0.000 0.310 122 A C -0.547 177.103 177.584 0.110 0.000 1.152 122 A CA -0.579 51.530 52.037 0.120 0.000 0.783 122 A CB 0.665 19.732 19.000 0.111 0.000 1.184 122 A HN 0.881 nan 8.150 nan 0.000 0.474 123 N N 1.942 120.709 118.700 0.112 0.000 2.420 123 N HA 0.499 5.245 4.740 0.010 0.000 0.249 123 N C -1.307 174.260 175.510 0.094 0.000 1.033 123 N CA -0.238 52.871 53.050 0.099 0.000 0.944 123 N CB 0.421 38.964 38.487 0.094 0.000 1.113 123 N HN 0.417 nan 8.380 nan 0.000 0.502 124 L N 3.001 124.277 121.223 0.089 0.000 2.387 124 L HA 0.316 4.662 4.340 0.010 0.000 0.259 124 L C -0.043 176.873 176.870 0.075 0.000 1.050 124 L CA -0.087 54.801 54.840 0.081 0.000 0.922 124 L CB 1.077 43.184 42.059 0.081 0.000 1.280 124 L HN 0.500 nan 8.230 nan 0.000 0.449 125 S N 4.286 120.032 115.700 0.077 0.000 3.965 125 S HA 0.599 5.074 4.470 0.010 0.000 0.195 125 S C -0.304 174.327 174.600 0.051 0.000 1.449 125 S CA -0.386 57.861 58.200 0.078 0.000 0.965 125 S CB -0.668 62.594 63.200 0.104 0.000 1.459 125 S HN 0.406 nan 8.310 nan 0.000 0.476 126 L N -2.030 119.218 121.223 0.041 0.000 2.775 126 L HA 1.063 5.408 4.340 0.010 0.000 0.263 126 L C -0.521 176.366 176.870 0.029 0.000 1.017 126 L CA -0.761 54.092 54.840 0.020 0.000 0.891 126 L CB 0.986 43.058 42.059 0.020 0.000 1.482 126 L HN 0.159 nan 8.230 nan 0.000 0.410 127 G N -0.627 108.186 108.800 0.022 0.000 2.411 127 G HA2 0.568 4.533 3.960 0.010 0.000 0.295 127 G HA3 0.568 4.533 3.960 0.010 0.000 0.295 127 G C -2.092 172.828 174.900 0.034 0.000 1.542 127 G CA -0.048 45.070 45.100 0.030 0.000 0.814 127 G HN 0.922 nan 8.290 nan 0.000 0.557 128 S N 0.161 115.898 115.700 0.062 0.000 2.548 128 S HA 0.820 5.295 4.470 0.010 0.000 0.286 128 S C -1.913 172.761 174.600 0.124 0.000 1.098 128 S CA -1.430 56.814 58.200 0.074 0.000 0.930 128 S CB 2.479 65.722 63.200 0.073 0.000 1.070 128 S HN 0.355 nan 8.310 nan 0.000 0.480 129 P HA 0.149 nan 4.420 nan 0.000 0.231 129 P C -0.017 177.404 177.300 0.203 0.000 1.168 129 P CA 0.215 63.390 63.100 0.125 0.000 0.779 129 P CB 0.077 31.809 31.700 0.054 0.000 0.844 130 S N 1.775 117.535 115.700 0.100 0.000 2.541 130 S HA 0.447 4.923 4.470 0.010 0.000 0.283 130 S C -2.314 172.099 174.600 -0.311 0.000 1.196 130 S CA -1.230 56.933 58.200 -0.061 0.000 1.062 130 S CB 0.930 64.101 63.200 -0.049 0.000 1.009 130 S HN 0.093 nan 8.310 nan 0.000 0.502 131 P HA 0.243 nan 4.420 nan 0.000 0.274 131 P C -0.920 176.226 177.300 -0.257 0.000 1.246 131 P CA -0.439 62.105 63.100 -0.928 0.000 0.795 131 P CB 0.840 32.000 31.700 -0.899 0.000 1.006 132 S N -0.266 115.415 115.700 -0.031 0.000 2.736 132 S HA 0.502 4.978 4.470 0.010 0.000 0.285 132 S C 0.956 175.565 174.600 0.015 0.000 1.163 132 S CA -0.181 58.025 58.200 0.010 0.000 1.025 132 S CB 0.739 63.965 63.200 0.043 0.000 1.030 132 S HN 0.457 nan 8.310 nan 0.000 0.486 133 A N 4.139 126.942 122.820 -0.028 0.000 1.908 133 A HA -0.027 4.298 4.320 0.010 0.000 0.218 133 A C 2.082 179.627 177.584 -0.065 0.000 1.181 133 A CA 2.583 54.586 52.037 -0.057 0.000 0.627 133 A CB -1.514 17.457 19.000 -0.048 0.000 0.818 133 A HN 0.811 nan 8.150 nan 0.000 0.445 134 T N -0.117 114.415 114.554 -0.037 0.000 2.708 134 T HA -0.139 4.217 4.350 0.010 0.000 0.266 134 T C 1.850 176.531 174.700 -0.031 0.000 1.037 134 T CA 1.584 63.664 62.100 -0.033 0.000 1.146 134 T CB -0.368 68.489 68.868 -0.019 0.000 0.865 134 T HN 0.348 nan 8.240 nan 0.000 0.435 135 L N 1.331 122.556 121.223 0.002 0.000 2.046 135 L HA -0.007 4.339 4.340 0.010 0.000 0.208 135 L C 2.444 179.306 176.870 -0.014 0.000 1.077 135 L CA 1.950 56.816 54.840 0.043 0.000 0.747 135 L CB -0.649 41.492 42.059 0.137 0.000 0.896 135 L HN 0.285 nan 8.230 nan 0.000 0.432 136 E N -1.218 118.889 120.200 -0.155 0.000 2.085 136 E HA -0.266 4.090 4.350 0.010 0.000 0.194 136 E C 2.034 178.462 176.600 -0.287 0.000 0.994 136 E CA 1.353 57.442 56.400 -0.518 0.000 0.801 136 E CB -0.066 29.145 29.700 -0.816 0.000 0.743 136 E HN 0.601 nan 8.360 nan 0.000 0.453 137 Q N -0.108 119.585 119.800 -0.177 0.000 2.084 137 Q HA -0.150 4.196 4.340 0.010 0.000 0.202 137 Q C 2.163 178.114 176.000 -0.081 0.000 0.978 137 Q CA 1.357 57.091 55.803 -0.114 0.000 0.844 137 Q CB -0.328 28.359 28.738 -0.084 0.000 0.898 137 Q HN 0.370 nan 8.270 nan 0.000 0.426 138 A N 0.548 123.329 122.820 -0.064 0.000 1.898 138 A HA -0.109 4.217 4.320 0.010 0.000 0.216 138 A C 2.478 180.047 177.584 -0.025 0.000 1.181 138 A CA 1.364 53.377 52.037 -0.040 0.000 0.620 138 A CB -0.684 18.298 19.000 -0.030 0.000 0.819 138 A HN 0.192 nan 8.150 nan 0.000 0.442 139 V N 0.857 120.758 119.914 -0.022 0.000 2.287 139 V HA -0.336 3.789 4.120 0.010 0.000 0.248 139 V C 2.208 178.295 176.094 -0.012 0.000 1.053 139 V CA 2.432 64.737 62.300 0.008 0.000 1.027 139 V CB -1.134 30.718 31.823 0.049 0.000 0.646 139 V HN 0.669 nan 8.190 nan 0.000 0.447 140 N N -0.377 118.291 118.700 -0.052 0.000 2.120 140 N HA -0.180 4.566 4.740 0.010 0.000 0.188 140 N C 2.065 177.556 175.510 -0.032 0.000 1.024 140 N CA 1.355 54.377 53.050 -0.046 0.000 0.852 140 N CB -0.201 38.242 38.487 -0.074 0.000 1.003 140 N HN 0.407 nan 8.380 nan 0.000 0.424 141 S N 0.814 116.491 115.700 -0.037 0.000 2.348 141 S HA -0.101 4.375 4.470 0.010 0.000 0.221 141 S C 2.074 176.658 174.600 -0.027 0.000 1.033 141 S CA 1.248 59.428 58.200 -0.034 0.000 1.010 141 S CB -0.323 62.853 63.200 -0.039 0.000 0.891 141 S HN 0.384 nan 8.310 nan 0.000 0.442 142 A N 0.519 123.327 122.820 -0.019 0.000 1.908 142 A HA -0.083 4.243 4.320 0.010 0.000 0.218 142 A C 2.382 179.964 177.584 -0.003 0.000 1.181 142 A CA 2.368 54.398 52.037 -0.012 0.000 0.627 142 A CB -1.639 17.365 19.000 0.007 0.000 0.818 142 A HN 0.609 nan 8.150 nan 0.000 0.445 143 T N 0.409 114.967 114.554 0.006 0.000 2.746 143 T HA -0.149 4.206 4.350 0.010 0.000 0.267 143 T C 2.228 176.931 174.700 0.006 0.000 1.039 143 T CA 2.017 64.126 62.100 0.014 0.000 1.142 143 T CB -0.401 68.478 68.868 0.019 0.000 0.866 143 T HN 0.799 nan 8.240 nan 0.000 0.444 144 S N 1.064 116.760 115.700 -0.006 0.000 2.522 144 S HA 0.029 4.505 4.470 0.010 0.000 0.227 144 S C 1.701 176.293 174.600 -0.013 0.000 0.986 144 S CA 0.155 58.350 58.200 -0.009 0.000 0.929 144 S CB -0.160 63.031 63.200 -0.014 0.000 0.769 144 S HN 0.216 nan 8.310 nan 0.000 0.529 145 R N 0.903 121.391 120.500 -0.020 0.000 2.320 145 R HA 0.266 4.612 4.340 0.010 0.000 0.211 145 R C 1.561 177.847 176.300 -0.023 0.000 0.931 145 R CA 0.524 56.605 56.100 -0.032 0.000 1.071 145 R CB -0.873 29.393 30.300 -0.055 0.000 1.025 145 R HN 0.655 nan 8.270 nan 0.000 0.495 146 G N 0.448 109.250 108.800 0.003 0.000 2.157 146 G HA2 -0.261 3.705 3.960 0.010 0.000 0.248 146 G HA3 -0.261 3.705 3.960 0.010 0.000 0.248 146 G C 0.155 175.082 174.900 0.044 0.000 0.979 146 G CA 0.191 45.309 45.100 0.031 0.000 0.650 146 G HN 0.156 nan 8.290 nan 0.000 0.529 147 V N 1.244 121.173 119.914 0.024 0.000 2.530 147 V HA 0.575 4.701 4.120 0.010 0.000 0.282 147 V C 0.714 176.846 176.094 0.064 0.000 1.048 147 V CA -0.584 61.739 62.300 0.039 0.000 0.997 147 V CB 1.635 33.468 31.823 0.016 0.000 0.987 147 V HN 0.451 nan 8.190 nan 0.000 0.477 148 L N 7.023 128.299 121.223 0.089 0.000 2.283 148 L HA 0.437 4.783 4.340 0.010 0.000 0.287 148 L C -0.165 176.758 176.870 0.089 0.000 1.073 148 L CA 0.400 55.296 54.840 0.092 0.000 0.822 148 L CB 1.075 43.200 42.059 0.109 0.000 1.186 148 L HN 0.454 nan 8.230 nan 0.000 0.436 149 V N 6.482 126.445 119.914 0.082 0.000 2.385 149 V HA 0.365 4.491 4.120 0.010 0.000 0.269 149 V C -0.033 176.114 176.094 0.088 0.000 1.043 149 V CA -0.549 61.803 62.300 0.086 0.000 0.906 149 V CB 1.324 33.197 31.823 0.085 0.000 0.995 149 V HN 0.527 nan 8.190 nan 0.000 0.467 150 V N 4.601 124.569 119.914 0.090 0.000 2.417 150 V HA 0.870 4.996 4.120 0.010 0.000 0.291 150 V C 0.282 176.426 176.094 0.084 0.000 1.024 150 V CA -0.307 62.045 62.300 0.087 0.000 0.861 150 V CB 1.424 33.302 31.823 0.091 0.000 0.985 150 V HN 0.996 nan 8.190 nan 0.000 0.436 151 A N 3.783 126.648 122.820 0.075 0.000 2.475 151 A HA 0.933 5.258 4.320 0.010 0.000 0.301 151 A C -0.086 177.532 177.584 0.058 0.000 1.059 151 A CA -0.355 51.722 52.037 0.067 0.000 0.710 151 A CB 1.606 20.642 19.000 0.060 0.000 1.288 151 A HN 1.335 nan 8.150 nan 0.000 0.408 152 A N 0.851 123.707 122.820 0.060 0.000 2.462 152 A HA 0.474 4.799 4.320 0.010 0.000 0.243 152 A C 1.419 179.026 177.584 0.038 0.000 1.076 152 A CA 0.401 52.478 52.037 0.066 0.000 0.773 152 A CB -0.052 18.992 19.000 0.074 0.000 1.010 152 A HN 2.012 nan 8.150 nan 0.000 0.493 153 S N 1.834 117.561 115.700 0.045 0.000 2.461 153 S HA 0.405 4.880 4.470 0.010 0.000 0.228 153 S C 1.034 175.636 174.600 0.003 0.000 1.005 153 S CA 0.738 58.941 58.200 0.006 0.000 0.942 153 S CB -0.735 62.477 63.200 0.020 0.000 0.776 153 S HN 2.680 nan 8.310 nan 0.000 0.514 154 G N 0.835 109.664 108.800 0.049 0.000 2.515 154 G HA2 -0.042 3.924 3.960 0.010 0.000 0.686 154 G HA3 -0.042 3.924 3.960 0.010 0.000 0.686 154 G C -0.712 174.260 174.900 0.121 0.000 1.274 154 G CA -0.408 44.723 45.100 0.051 0.000 0.874 154 G HN 0.183 nan 8.290 nan 0.000 0.631 155 N N 0.062 118.823 118.700 0.103 0.000 2.275 155 N HA 0.161 4.907 4.740 0.010 0.000 0.236 155 N C 1.933 177.529 175.510 0.143 0.000 1.154 155 N CA 0.660 53.811 53.050 0.167 0.000 0.866 155 N CB 1.010 39.487 38.487 -0.018 0.000 1.093 155 N HN 0.834 nan 8.380 nan 0.000 0.515 156 S N -0.681 115.076 115.700 0.095 0.000 2.496 156 S HA 0.118 4.594 4.470 0.010 0.000 0.224 156 S C 1.593 176.248 174.600 0.091 0.000 0.996 156 S CA 0.764 59.006 58.200 0.069 0.000 0.927 156 S CB -0.062 63.153 63.200 0.025 0.000 0.774 156 S HN 0.348 nan 8.310 nan 0.000 0.524 157 G N 0.814 109.687 108.800 0.122 0.000 2.179 157 G HA2 -0.130 3.836 3.960 0.010 0.000 0.260 157 G HA3 -0.130 3.836 3.960 0.010 0.000 0.260 157 G C 0.250 175.209 174.900 0.098 0.000 0.977 157 G CA 0.088 45.269 45.100 0.136 0.000 0.641 157 G HN 1.310 nan 8.290 nan 0.000 0.533 158 A N 0.146 122.956 122.820 -0.017 0.000 2.340 158 A HA 0.687 5.012 4.320 0.010 0.000 0.268 158 A C 1.477 178.759 177.584 -0.503 0.000 1.100 158 A CA 0.883 52.831 52.037 -0.149 0.000 0.803 158 A CB 0.740 19.665 19.000 -0.124 0.000 1.043 158 A HN 1.582 nan 8.150 nan 0.000 0.488 159 G N 0.543 108.943 108.800 -0.667 0.000 3.262 159 G HA2 0.366 4.331 3.960 0.010 0.000 0.222 159 G HA3 0.366 4.331 3.960 0.010 0.000 0.222 159 G C 0.514 175.044 174.900 -0.617 0.000 1.269 159 G CA 0.808 45.215 45.100 -1.154 0.000 1.032 159 G HN 1.345 nan 8.290 nan 0.000 0.502 166 S N 1.609 117.155 115.700 -0.257 0.000 2.589 166 S HA 0.459 4.935 4.470 0.010 0.000 0.265 166 S C -0.939 173.393 174.600 -0.445 0.000 1.342 166 S CA -0.010 58.046 58.200 -0.241 0.000 1.005 166 S CB 0.247 63.395 63.200 -0.087 0.000 0.909 166 S HN 0.429 nan 8.310 nan 0.000 0.555 167 Y N 1.724 121.927 120.300 -0.162 0.000 2.361 167 Y HA 0.326 4.882 4.550 0.009 0.000 0.332 167 Y C -1.267 174.572 175.900 -0.101 0.000 1.101 167 Y CA -1.965 55.978 58.100 -0.261 0.000 1.137 167 Y CB 1.024 39.298 38.460 -0.309 0.000 1.207 167 Y HN 0.475 nan 8.280 nan 0.000 0.463 168 P HA -0.004 nan 4.420 nan 0.000 0.249 168 P C 0.832 178.109 177.300 -0.040 0.000 1.229 168 P CA 0.906 64.062 63.100 0.093 0.000 0.788 168 P CB 0.221 32.109 31.700 0.314 0.000 1.072 169 A N 1.409 124.176 122.820 -0.088 0.000 1.948 169 A HA -0.239 4.087 4.320 0.010 0.000 0.220 169 A C 2.462 179.942 177.584 -0.173 0.000 1.177 169 A CA 1.986 53.971 52.037 -0.087 0.000 0.636 169 A CB -1.202 17.748 19.000 -0.083 0.000 0.815 169 A HN 0.067 nan 8.150 nan 0.000 0.449 170 R N -0.974 119.273 120.500 -0.423 0.000 2.127 170 R HA -0.106 4.240 4.340 0.010 0.000 0.238 170 R C -0.247 175.923 176.300 -0.216 0.000 1.134 170 R CA 0.596 56.409 56.100 -0.478 0.000 0.975 170 R CB -0.925 28.741 30.300 -1.057 0.000 0.865 170 R HN 0.471 nan 8.270 nan 0.000 0.447 171 Y N 0.043 120.347 120.300 0.006 0.000 2.610 171 Y HA 0.051 4.607 4.550 0.010 0.000 0.332 171 Y C 1.651 177.572 175.900 0.036 0.000 1.201 171 Y CA -0.281 57.862 58.100 0.071 0.000 1.465 171 Y CB 0.060 38.582 38.460 0.104 0.000 1.283 171 Y HN 0.133 nan 8.280 nan 0.000 0.563 172 A N 3.110 126.064 122.820 0.223 0.000 1.927 172 A HA -0.301 4.025 4.320 0.010 0.000 0.220 172 A C 1.793 179.437 177.584 0.101 0.000 1.185 172 A CA 2.299 54.408 52.037 0.120 0.000 0.639 172 A CB -0.766 18.288 19.000 0.089 0.000 0.820 172 A HN 0.951 nan 8.150 nan 0.000 0.451 173 N N -0.661 118.107 118.700 0.113 0.000 2.461 173 N HA 0.300 5.046 4.740 0.010 0.000 0.188 173 N C 0.224 175.792 175.510 0.097 0.000 1.134 173 N CA 0.117 53.216 53.050 0.083 0.000 0.878 173 N CB 0.032 38.550 38.487 0.052 0.000 0.972 173 N HN 0.504 nan 8.380 nan 0.000 0.456 174 A N 0.817 123.712 122.820 0.126 0.000 2.301 174 A HA 0.405 4.731 4.320 0.010 0.000 0.312 174 A C -0.278 177.353 177.584 0.079 0.000 1.182 174 A CA -0.472 51.631 52.037 0.110 0.000 0.826 174 A CB 0.551 19.630 19.000 0.132 0.000 1.134 174 A HN 0.193 nan 8.150 nan 0.000 0.501 175 M N 3.671 123.314 119.600 0.073 0.000 2.094 175 M HA 0.497 4.983 4.480 0.010 0.000 0.348 175 M C 0.099 176.432 176.300 0.057 0.000 1.267 175 M CA -0.233 55.105 55.300 0.064 0.000 1.125 175 M CB 0.285 32.928 32.600 0.071 0.000 1.527 175 M HN 0.757 nan 8.290 nan 0.000 0.447 176 A N 5.615 128.459 122.820 0.040 0.000 2.354 176 A HA 0.571 4.897 4.320 0.010 0.000 0.281 176 A C -0.720 176.890 177.584 0.044 0.000 1.174 176 A CA -0.553 51.500 52.037 0.026 0.000 0.828 176 A CB 0.237 19.232 19.000 -0.008 0.000 1.099 176 A HN 0.678 nan 8.150 nan 0.000 0.516 177 V N 3.220 123.167 119.914 0.056 0.000 2.409 177 V HA 0.637 4.762 4.120 0.010 0.000 0.291 177 V C 0.914 177.058 176.094 0.084 0.000 1.020 177 V CA -0.114 62.231 62.300 0.075 0.000 0.848 177 V CB 1.274 33.151 31.823 0.090 0.000 0.990 177 V HN 1.089 nan 8.190 nan 0.000 0.430 178 G N 2.818 111.669 108.800 0.085 0.000 2.511 178 G HA2 0.755 4.721 3.960 0.010 0.000 0.316 178 G HA3 0.755 4.721 3.960 0.010 0.000 0.316 178 G C -0.555 174.406 174.900 0.103 0.000 1.210 178 G CA -0.284 44.871 45.100 0.092 0.000 0.969 178 G HN 1.089 nan 8.290 nan 0.000 0.492 179 A N -0.142 122.735 122.820 0.094 0.000 2.350 179 A HA 0.843 5.169 4.320 0.010 0.000 0.324 179 A C 0.299 177.900 177.584 0.029 0.000 1.118 179 A CA -0.238 51.855 52.037 0.093 0.000 0.783 179 A CB 1.337 20.460 19.000 0.206 0.000 1.236 179 A HN 1.278 nan 8.150 nan 0.000 0.457 180 T N -0.695 113.907 114.554 0.080 0.000 2.950 180 T HA 0.711 5.066 4.350 0.010 0.000 0.288 180 T C -0.393 174.415 174.700 0.179 0.000 1.035 180 T CA -0.425 61.741 62.100 0.110 0.000 1.028 180 T CB 1.479 70.425 68.868 0.130 0.000 1.109 180 T HN 0.717 nan 8.240 nan 0.000 0.514 181 D N 0.266 120.752 120.400 0.143 0.000 2.588 181 D HA 0.264 4.909 4.640 0.010 0.000 0.268 181 D C 0.972 177.307 176.300 0.058 0.000 1.176 181 D CA -0.747 53.334 54.000 0.135 0.000 1.080 181 D CB 0.267 41.071 40.800 0.007 0.000 1.186 181 D HN 0.423 nan 8.370 nan 0.000 0.619 182 Q N -0.864 118.730 119.800 -0.342 0.000 2.364 182 Q HA 0.074 4.420 4.340 0.010 0.000 0.207 182 Q C 0.857 176.705 176.000 -0.252 0.000 0.970 182 Q CA 0.949 56.366 55.803 -0.644 0.000 0.888 182 Q CB -0.267 27.945 28.738 -0.876 0.000 0.951 182 Q HN 0.361 nan 8.270 nan 0.000 0.469 183 N N 0.451 119.064 118.700 -0.144 0.000 2.398 183 N HA 0.001 4.747 4.740 0.010 0.000 0.188 183 N C -0.412 175.068 175.510 -0.051 0.000 1.122 183 N CA 0.197 53.194 53.050 -0.088 0.000 0.866 183 N CB 0.336 38.779 38.487 -0.073 0.000 0.970 183 N HN 0.148 nan 8.380 nan 0.000 0.462 184 N N 0.798 119.487 118.700 -0.018 0.000 2.815 184 N HA -0.148 4.598 4.740 0.010 0.000 0.248 184 N C -1.095 174.395 175.510 -0.034 0.000 1.110 184 N CA 0.533 53.571 53.050 -0.020 0.000 0.699 184 N CB -1.572 36.879 38.487 -0.061 0.000 1.040 184 N HN 0.322 nan 8.380 nan 0.000 0.555 185 N N 0.498 119.214 118.700 0.027 0.000 2.459 185 N HA 0.257 5.003 4.740 0.010 0.000 0.288 185 N C 0.364 175.968 175.510 0.156 0.000 1.186 185 N CA -0.541 52.570 53.050 0.101 0.000 0.917 185 N CB 1.418 39.925 38.487 0.033 0.000 1.219 185 N HN 0.209 nan 8.380 nan 0.000 0.525 186 R N 0.662 121.277 120.500 0.192 0.000 2.491 186 R HA 0.330 4.676 4.340 0.010 0.000 0.283 186 R C -0.235 175.976 176.300 -0.148 0.000 1.072 186 R CA -0.412 55.678 56.100 -0.016 0.000 1.048 186 R CB 0.301 30.425 30.300 -0.294 0.000 0.983 186 R HN 0.611 nan 8.270 nan 0.000 0.450 187 A N 3.126 125.789 122.820 -0.262 0.000 2.462 187 A HA 0.061 4.387 4.320 0.010 0.000 0.243 187 A C 1.412 178.665 177.584 -0.552 0.000 1.076 187 A CA 0.326 52.051 52.037 -0.521 0.000 0.773 187 A CB 0.407 18.835 19.000 -0.954 0.000 1.010 187 A HN 1.045 nan 8.150 nan 0.000 0.493 188 S N 1.902 117.376 115.700 -0.377 0.000 2.387 188 S HA -0.259 4.217 4.470 0.010 0.000 0.230 188 S C 1.335 175.884 174.600 -0.086 0.000 1.035 188 S CA 1.990 60.092 58.200 -0.164 0.000 1.014 188 S CB -0.890 62.292 63.200 -0.030 0.000 0.836 188 S HN 1.202 nan 8.310 nan 0.000 0.466 189 F N 1.919 121.900 119.950 0.051 0.000 2.661 189 F HA 0.449 4.982 4.527 0.010 0.000 0.298 189 F C 1.058 176.898 175.800 0.065 0.000 1.137 189 F CA -0.320 57.712 58.000 0.054 0.000 1.454 189 F CB -1.030 37.999 39.000 0.048 0.000 1.103 189 F HN 0.140 nan 8.300 nan 0.000 0.577 190 S N 1.687 117.338 115.700 -0.081 0.000 2.465 190 S HA 0.104 4.580 4.470 0.010 0.000 0.280 190 S C 0.116 174.810 174.600 0.157 0.000 1.232 190 S CA -0.507 57.738 58.200 0.075 0.000 1.066 190 S CB -0.054 63.087 63.200 -0.099 0.000 0.929 190 S HN 0.466 nan 8.310 nan 0.000 0.494 191 Q N 3.100 122.984 119.800 0.140 0.000 2.361 191 Q HA 0.286 4.632 4.340 0.010 0.000 0.276 191 Q C -0.438 175.608 176.000 0.077 0.000 1.022 191 Q CA 0.406 56.237 55.803 0.047 0.000 0.898 191 Q CB 0.424 29.140 28.738 -0.037 0.000 1.246 191 Q HN 0.808 nan 8.270 nan 0.000 0.410 192 Y N -0.963 119.292 120.300 -0.075 0.000 2.818 192 Y HA 0.850 5.406 4.550 0.009 0.000 0.322 192 Y C 0.216 176.066 175.900 -0.084 0.000 1.323 192 Y CA -0.465 57.578 58.100 -0.096 0.000 1.090 192 Y CB 0.778 39.148 38.460 -0.151 0.000 1.328 192 Y HN 0.784 nan 8.280 nan 0.000 0.482 193 G N -0.044 108.789 108.800 0.055 0.000 2.396 193 G HA2 0.399 4.364 3.960 0.010 0.000 0.254 193 G HA3 0.399 4.364 3.960 0.010 0.000 0.254 193 G C -0.913 173.967 174.900 -0.032 0.000 1.248 193 G CA -0.423 44.646 45.100 -0.052 0.000 1.033 193 G HN 1.575 nan 8.290 nan 0.000 0.502 194 A N -0.347 122.440 122.820 -0.055 0.000 2.546 194 A HA 0.615 4.941 4.320 0.010 0.000 0.243 194 A C 1.968 179.515 177.584 -0.060 0.000 1.063 194 A CA 2.450 54.463 52.037 -0.041 0.000 0.757 194 A CB -0.348 18.627 19.000 -0.040 0.000 0.991 194 A HN 2.937 nan 8.150 nan 0.000 0.503 195 G N 0.832 109.612 108.800 -0.032 0.000 2.195 195 G HA2 -0.143 3.823 3.960 0.010 0.000 0.246 195 G HA3 -0.143 3.823 3.960 0.010 0.000 0.246 195 G C 0.158 175.043 174.900 -0.026 0.000 0.984 195 G CA 0.240 45.318 45.100 -0.037 0.000 0.633 195 G HN 1.562 nan 8.290 nan 0.000 0.525 196 L N 1.767 122.982 121.223 -0.014 0.000 2.410 196 L HA 0.497 4.843 4.340 0.010 0.000 0.273 196 L C 0.923 177.810 176.870 0.030 0.000 1.144 196 L CA 0.620 55.465 54.840 0.010 0.000 0.863 196 L CB 0.616 42.692 42.059 0.029 0.000 1.140 196 L HN 0.176 nan 8.230 nan 0.000 0.463 197 D N 4.871 125.294 120.400 0.037 0.000 2.323 197 D HA 0.228 4.873 4.640 0.010 0.000 0.218 197 D C 0.291 176.624 176.300 0.055 0.000 0.973 197 D CA 0.827 54.854 54.000 0.044 0.000 0.890 197 D CB 1.030 41.857 40.800 0.045 0.000 1.011 197 D HN 0.477 nan 8.370 nan 0.000 0.499 198 I N -0.114 120.495 120.570 0.064 0.000 2.951 198 I HA 0.119 4.295 4.170 0.010 0.000 0.304 198 I C -1.928 174.239 176.117 0.083 0.000 1.550 198 I CA -0.828 60.514 61.300 0.071 0.000 0.947 198 I CB 2.218 40.253 38.000 0.058 0.000 1.351 198 I HN -0.218 nan 8.210 nan 0.000 0.548 199 V N 1.338 121.305 119.914 0.087 0.000 3.102 199 V HA 1.089 5.215 4.120 0.010 0.000 0.312 199 V C -0.780 175.342 176.094 0.047 0.000 1.135 199 V CA -0.060 62.294 62.300 0.091 0.000 1.022 199 V CB 1.402 33.317 31.823 0.154 0.000 1.056 199 V HN 1.192 nan 8.190 nan 0.000 0.436 200 A N 1.939 124.773 122.820 0.023 0.000 2.599 200 A HA 0.968 5.294 4.320 0.010 0.000 0.290 200 A C -3.329 174.173 177.584 -0.137 0.000 1.101 200 A CA -1.652 50.335 52.037 -0.083 0.000 0.674 200 A CB 1.455 20.414 19.000 -0.067 0.000 1.277 200 A HN 0.711 nan 8.150 nan 0.000 0.419 201 P HA 0.266 nan 4.420 nan 0.000 0.262 201 P C 0.664 177.863 177.300 -0.168 0.000 1.182 201 P CA 1.081 63.950 63.100 -0.386 0.000 0.761 201 P CB 0.643 31.707 31.700 -1.060 0.000 0.795 202 G N 1.663 110.534 108.800 0.119 0.000 4.213 202 G HA2 0.272 4.237 3.960 0.010 0.000 0.274 202 G HA3 0.272 4.237 3.960 0.010 0.000 0.274 202 G C -0.595 174.547 174.900 0.403 0.000 1.033 202 G CA 0.083 45.339 45.100 0.261 0.000 0.822 202 G HN 0.399 nan 8.290 nan 0.000 0.432 203 V N 1.392 121.578 119.914 0.453 0.000 2.555 203 V HA 0.384 4.510 4.120 0.010 0.000 0.302 203 V C -0.134 176.261 176.094 0.501 0.000 1.038 203 V CA -0.963 61.610 62.300 0.455 0.000 0.887 203 V CB 1.527 33.574 31.823 0.374 0.000 0.991 203 V HN 0.366 nan 8.190 nan 0.000 0.434 204 N N 1.858 120.769 118.700 0.351 0.000 2.725 204 N HA -0.143 4.603 4.740 0.010 0.000 0.251 204 N C -0.364 175.383 175.510 0.395 0.000 1.031 204 N CA 0.463 53.711 53.050 0.330 0.000 0.720 204 N CB -0.788 37.887 38.487 0.313 0.000 0.930 204 N HN 0.441 nan 8.380 nan 0.000 0.543 205 V N 0.903 120.993 119.914 0.292 0.000 2.389 205 V HA 0.072 4.198 4.120 0.010 0.000 0.264 205 V C 0.963 177.222 176.094 0.274 0.000 1.049 205 V CA -0.234 62.204 62.300 0.229 0.000 0.932 205 V CB 1.392 33.355 31.823 0.234 0.000 1.011 205 V HN 0.256 nan 8.190 nan 0.000 0.475 206 Q N 3.684 123.588 119.800 0.174 0.000 2.286 206 Q HA 0.515 4.861 4.340 0.010 0.000 0.257 206 Q C -0.158 175.831 176.000 -0.018 0.000 0.941 206 Q CA 0.144 56.030 55.803 0.138 0.000 0.912 206 Q CB 1.104 29.904 28.738 0.104 0.000 1.192 206 Q HN 0.811 nan 8.270 nan 0.000 0.410 207 S N 1.439 117.056 115.700 -0.137 0.000 2.790 207 S HA 0.462 4.938 4.470 0.010 0.000 0.292 207 S C -1.144 173.410 174.600 -0.076 0.000 1.197 207 S CA -0.320 57.683 58.200 -0.328 0.000 0.851 207 S CB 1.102 63.746 63.200 -0.927 0.000 1.217 207 S HN 0.775 nan 8.310 nan 0.000 0.526 208 T N 0.465 114.927 114.554 -0.153 0.000 2.926 208 T HA 0.513 4.869 4.350 0.010 0.000 0.307 208 T C -0.903 173.748 174.700 -0.081 0.000 1.059 208 T CA 0.127 62.029 62.100 -0.331 0.000 1.122 208 T CB 0.397 68.810 68.868 -0.758 0.000 0.972 208 T HN 0.540 nan 8.240 nan 0.000 0.545 209 Y N 1.674 121.838 120.300 -0.227 0.000 2.552 209 Y HA 0.453 5.009 4.550 0.011 0.000 0.337 209 Y C -2.774 173.141 175.900 0.025 0.000 1.094 209 Y CA -2.467 55.606 58.100 -0.045 0.000 1.028 209 Y CB 2.123 40.586 38.460 0.004 0.000 1.321 209 Y HN 0.530 nan 8.280 nan 0.000 0.456 210 P HA 0.228 nan 4.420 nan 0.000 0.267 210 P C 0.060 177.321 177.300 -0.065 0.000 1.200 210 P CA 1.975 64.965 63.100 -0.183 0.000 0.772 210 P CB 0.547 32.073 31.700 -0.290 0.000 0.855 211 G N 1.351 110.114 108.800 -0.061 0.000 2.142 211 G HA2 -0.234 3.732 3.960 0.010 0.000 0.225 211 G HA3 -0.234 3.732 3.960 0.010 0.000 0.225 211 G C 0.304 175.141 174.900 -0.104 0.000 1.015 211 G CA 0.050 45.117 45.100 -0.054 0.000 0.716 211 G HN 0.558 nan 8.290 nan 0.000 0.508 212 S N -1.603 113.964 115.700 -0.221 0.000 3.614 212 S HA -0.173 4.303 4.470 0.010 0.000 0.360 212 S C 0.691 175.062 174.600 -0.382 0.000 1.023 212 S CA 2.283 60.176 58.200 -0.513 0.000 1.114 212 S CB -1.485 61.483 63.200 -0.388 0.000 0.907 212 S HN 1.913 nan 8.310 nan 0.000 0.470 213 T N -1.086 113.332 114.554 -0.227 0.000 2.604 213 T HA 0.781 5.137 4.350 0.010 0.000 0.267 213 T C -1.742 172.639 174.700 -0.533 0.000 0.923 213 T CA -0.526 61.423 62.100 -0.251 0.000 1.077 213 T CB 0.906 69.790 68.868 0.026 0.000 1.392 213 T HN 0.191 nan 8.240 nan 0.000 0.531 214 Y N -0.348 120.065 120.300 0.188 0.000 2.492 214 Y HA 0.752 5.308 4.550 0.010 0.000 0.346 214 Y C 0.048 175.963 175.900 0.026 0.000 0.997 214 Y CA -0.895 57.278 58.100 0.120 0.000 1.025 214 Y CB 2.279 40.784 38.460 0.074 0.000 1.263 214 Y HN 0.871 nan 8.280 nan 0.000 0.454 215 A N 0.827 123.710 122.820 0.105 0.000 2.587 215 A HA 0.855 5.181 4.320 0.010 0.000 0.293 215 A C -1.362 176.279 177.584 0.094 0.000 1.087 215 A CA -0.882 51.098 52.037 -0.095 0.000 0.692 215 A CB 1.444 20.025 19.000 -0.698 0.000 1.291 215 A HN 0.523 nan 8.150 nan 0.000 0.407 216 S N 0.439 116.150 115.700 0.017 0.000 2.451 216 S HA 0.756 5.232 4.470 0.010 0.000 0.301 216 S C -0.559 174.015 174.600 -0.043 0.000 1.116 216 S CA -0.360 57.899 58.200 0.098 0.000 1.093 216 S CB 0.540 63.801 63.200 0.101 0.000 1.017 216 S HN 0.531 nan 8.310 nan 0.000 0.482 217 L N 2.604 123.783 121.223 -0.072 0.000 2.303 217 L HA 0.648 4.994 4.340 0.010 0.000 0.256 217 L C -0.663 176.186 176.870 -0.035 0.000 1.034 217 L CA -1.110 53.607 54.840 -0.205 0.000 0.832 217 L CB 1.710 43.428 42.059 -0.568 0.000 1.403 217 L HN 0.466 nan 8.230 nan 0.000 0.419 218 N N 0.352 119.015 118.700 -0.061 0.000 2.269 218 N HA 0.816 5.562 4.740 0.010 0.000 0.304 218 N C -0.504 174.898 175.510 -0.181 0.000 1.072 218 N CA -0.311 52.731 53.050 -0.014 0.000 0.802 218 N CB 2.515 40.975 38.487 -0.046 0.000 1.348 218 N HN 0.848 nan 8.380 nan 0.000 0.484 219 G N -0.539 108.205 108.800 -0.093 0.000 2.353 219 G HA2 0.103 4.069 3.960 0.010 0.000 0.308 219 G HA3 0.103 4.069 3.960 0.010 0.000 0.308 219 G C -0.391 174.647 174.900 0.230 0.000 1.418 219 G CA -0.607 44.379 45.100 -0.189 0.000 0.966 219 G HN 0.603 nan 8.290 nan 0.000 0.638 223 A N -0.016 122.955 122.820 0.252 0.000 1.873 223 A HA -0.054 4.271 4.320 0.010 0.000 0.215 223 A C 1.960 179.693 177.584 0.249 0.000 1.186 223 A CA 2.538 54.719 52.037 0.240 0.000 0.616 223 A CB -1.154 17.941 19.000 0.158 0.000 0.823 223 A HN 0.476 nan 8.150 nan 0.000 0.442 224 T N 1.053 115.714 114.554 0.179 0.000 2.620 224 T HA -0.141 4.215 4.350 0.010 0.000 0.267 224 T C -0.234 174.541 174.700 0.126 0.000 1.044 224 T CA 2.050 64.233 62.100 0.138 0.000 1.161 224 T CB -1.327 67.611 68.868 0.116 0.000 0.862 224 T HN 0.520 nan 8.240 nan 0.000 0.438 225 P HA -0.076 nan 4.420 nan 0.000 0.220 225 P C 0.825 178.113 177.300 -0.020 0.000 1.148 225 P CA 1.368 64.481 63.100 0.020 0.000 0.803 225 P CB -0.197 31.485 31.700 -0.029 0.000 0.782 226 H N -0.537 118.546 119.070 0.021 0.000 2.353 226 H HA -0.078 4.484 4.556 0.010 0.000 0.300 226 H C 1.979 177.320 175.328 0.020 0.000 1.090 226 H CA 1.449 57.497 56.048 0.001 0.000 1.327 226 H CB -0.837 28.907 29.762 -0.030 0.000 1.383 226 H HN -0.083 nan 8.280 nan 0.000 0.508 227 V N 0.361 120.372 119.914 0.162 0.000 2.407 227 V HA -0.173 3.952 4.120 0.010 0.000 0.245 227 V C 2.580 178.732 176.094 0.097 0.000 1.041 227 V CA 1.353 63.721 62.300 0.114 0.000 1.040 227 V CB -0.961 30.925 31.823 0.105 0.000 0.671 227 V HN 0.561 nan 8.190 nan 0.000 0.455 228 A N 0.899 123.773 122.820 0.091 0.000 1.917 228 A HA -0.166 4.160 4.320 0.010 0.000 0.219 228 A C 2.404 180.035 177.584 0.078 0.000 1.182 228 A CA 2.234 54.322 52.037 0.086 0.000 0.633 228 A CB -1.293 17.756 19.000 0.082 0.000 0.819 228 A HN 0.532 nan 8.150 nan 0.000 0.448 229 G N -0.747 108.088 108.800 0.060 0.000 2.421 229 G HA2 0.021 3.987 3.960 0.010 0.000 0.216 229 G HA3 0.021 3.987 3.960 0.010 0.000 0.216 229 G C 1.774 176.716 174.900 0.069 0.000 1.171 229 G CA 1.463 46.595 45.100 0.053 0.000 0.775 229 G HN 0.842 nan 8.290 nan 0.000 0.543 230 A N 1.255 124.120 122.820 0.075 0.000 1.908 230 A HA 0.210 4.535 4.320 0.010 0.000 0.218 230 A C 2.825 180.459 177.584 0.083 0.000 1.181 230 A CA 2.354 54.436 52.037 0.075 0.000 0.627 230 A CB -0.837 18.207 19.000 0.074 0.000 0.818 230 A HN 0.830 nan 8.150 nan 0.000 0.445 231 A N -0.171 122.704 122.820 0.093 0.000 1.908 231 A HA 0.113 4.438 4.320 0.010 0.000 0.218 231 A C 2.493 180.126 177.584 0.081 0.000 1.181 231 A CA 2.220 54.319 52.037 0.103 0.000 0.627 231 A CB -0.982 18.084 19.000 0.111 0.000 0.818 231 A HN 1.098 nan 8.150 nan 0.000 0.445 232 A N -0.355 122.508 122.820 0.071 0.000 1.930 232 A HA 0.031 4.357 4.320 0.010 0.000 0.217 232 A C 2.148 179.746 177.584 0.022 0.000 1.175 232 A CA 1.341 53.408 52.037 0.049 0.000 0.627 232 A CB -0.544 18.497 19.000 0.067 0.000 0.815 232 A HN 0.478 nan 8.150 nan 0.000 0.443 233 L N -0.523 120.723 121.223 0.038 0.000 2.017 233 L HA -0.169 4.177 4.340 0.010 0.000 0.208 233 L C 2.500 179.362 176.870 -0.014 0.000 1.073 233 L CA 1.235 56.090 54.840 0.026 0.000 0.745 233 L CB -0.723 41.366 42.059 0.051 0.000 0.894 233 L HN 0.239 nan 8.230 nan 0.000 0.432 234 V N -0.009 119.908 119.914 0.004 0.000 2.407 234 V HA -0.258 3.867 4.120 0.010 0.000 0.248 234 V C 2.546 178.552 176.094 -0.148 0.000 1.055 234 V CA 1.825 64.100 62.300 -0.041 0.000 1.049 234 V CB -0.514 31.373 31.823 0.107 0.000 0.662 234 V HN 0.369 nan 8.190 nan 0.000 0.455 235 K N 0.588 120.940 120.400 -0.081 0.000 2.057 235 K HA -0.202 4.124 4.320 0.010 0.000 0.206 235 K C 2.243 178.738 176.600 -0.175 0.000 1.050 235 K CA 1.736 57.949 56.287 -0.122 0.000 0.935 235 K CB -0.456 31.983 32.500 -0.102 0.000 0.715 235 K HN 0.529 nan 8.250 nan 0.000 0.439 236 Q N 0.188 119.910 119.800 -0.130 0.000 2.050 236 Q HA -0.238 4.108 4.340 0.010 0.000 0.202 236 Q C 1.857 177.765 176.000 -0.152 0.000 0.980 236 Q CA 2.062 57.795 55.803 -0.118 0.000 0.840 236 Q CB -0.188 28.510 28.738 -0.066 0.000 0.898 236 Q HN 0.169 nan 8.270 nan 0.000 0.424 237 K N 0.694 120.987 120.400 -0.179 0.000 2.147 237 K HA -0.076 4.250 4.320 0.010 0.000 0.205 237 K C -0.060 176.328 176.600 -0.352 0.000 1.049 237 K CA 1.333 57.485 56.287 -0.226 0.000 0.936 237 K CB 0.265 32.630 32.500 -0.225 0.000 0.722 237 K HN 0.215 nan 8.250 nan 0.000 0.446 238 N N 0.479 118.879 118.700 -0.499 0.000 2.791 238 N HA 0.158 4.904 4.740 0.010 0.000 0.265 238 N C -2.488 172.758 175.510 -0.440 0.000 1.580 238 N CA -1.147 51.455 53.050 -0.748 0.000 0.809 238 N CB 1.617 38.975 38.487 -1.882 0.000 1.178 238 N HN 0.056 nan 8.380 nan 0.000 0.499 239 P HA -0.125 nan 4.420 nan 0.000 0.221 239 P C 1.424 178.691 177.300 -0.055 0.000 1.145 239 P CA 1.213 64.229 63.100 -0.141 0.000 0.795 239 P CB 0.266 31.901 31.700 -0.108 0.000 0.775 240 S N -3.721 111.973 115.700 -0.010 0.000 2.527 240 S HA -0.027 4.449 4.470 0.010 0.000 0.222 240 S C 0.515 175.270 174.600 0.259 0.000 0.985 240 S CA -0.442 57.824 58.200 0.110 0.000 0.921 240 S CB -0.865 62.412 63.200 0.128 0.000 0.772 240 S HN -0.040 nan 8.310 nan 0.000 0.529 241 W N 4.202 125.482 121.300 -0.034 0.000 2.181 241 W HA 0.496 5.161 4.660 0.009 0.000 0.335 241 W C 1.068 177.583 176.519 -0.008 0.000 1.310 241 W CA -1.419 55.910 57.345 -0.026 0.000 1.226 241 W CB 0.019 29.455 29.460 -0.039 0.000 1.155 241 W HN 0.319 nan 8.180 nan 0.000 0.565 242 S N 1.985 117.798 115.700 0.189 0.000 2.645 242 S HA 0.103 4.579 4.470 0.010 0.000 0.266 242 S C 1.276 175.951 174.600 0.125 0.000 1.258 242 S CA -0.152 58.118 58.200 0.116 0.000 0.990 242 S CB 0.785 64.012 63.200 0.045 0.000 0.967 242 S HN 0.510 nan 8.310 nan 0.000 0.556 243 N N 1.312 120.074 118.700 0.103 0.000 2.037 243 N HA -0.185 4.561 4.740 0.010 0.000 0.196 243 N C 1.498 177.057 175.510 0.081 0.000 1.034 243 N CA 1.971 55.081 53.050 0.100 0.000 0.861 243 N CB -1.654 36.883 38.487 0.083 0.000 1.039 243 N HN 0.419 nan 8.380 nan 0.000 0.427 244 V N 1.001 120.941 119.914 0.043 0.000 2.332 244 V HA -0.243 3.883 4.120 0.010 0.000 0.248 244 V C 2.680 178.765 176.094 -0.015 0.000 1.055 244 V CA 1.960 64.268 62.300 0.014 0.000 1.038 244 V CB -0.901 30.917 31.823 -0.008 0.000 0.651 244 V HN 0.342 nan 8.190 nan 0.000 0.450 245 Q N -0.573 119.187 119.800 -0.067 0.000 2.084 245 Q HA -0.165 4.180 4.340 0.010 0.000 0.202 245 Q C 2.266 178.244 176.000 -0.036 0.000 0.978 245 Q CA 1.863 57.523 55.803 -0.239 0.000 0.844 245 Q CB -0.248 28.174 28.738 -0.527 0.000 0.898 245 Q HN 0.602 nan 8.270 nan 0.000 0.426 246 I N 0.205 120.891 120.570 0.194 0.000 2.179 246 I HA -0.296 3.880 4.170 0.010 0.000 0.242 246 I C 2.656 178.910 176.117 0.229 0.000 1.088 246 I CA 1.121 62.619 61.300 0.330 0.000 1.357 246 I CB -0.311 37.855 38.000 0.277 0.000 1.051 246 I HN 0.157 nan 8.210 nan 0.000 0.409 247 R N 1.172 121.757 120.500 0.141 0.000 2.083 247 R HA -0.203 4.143 4.340 0.010 0.000 0.237 247 R C 2.087 178.441 176.300 0.088 0.000 1.137 247 R CA 2.009 58.171 56.100 0.103 0.000 0.951 247 R CB -0.204 30.142 30.300 0.076 0.000 0.851 247 R HN 0.363 nan 8.270 nan 0.000 0.434 248 N N -0.171 118.567 118.700 0.064 0.000 2.188 248 N HA -0.168 4.578 4.740 0.010 0.000 0.184 248 N C 1.628 177.193 175.510 0.092 0.000 1.018 248 N CA 1.245 54.322 53.050 0.045 0.000 0.858 248 N CB -0.536 37.948 38.487 -0.005 0.000 0.989 248 N HN 0.386 nan 8.380 nan 0.000 0.426 249 H N 1.099 120.189 119.070 0.033 0.000 2.353 249 H HA 0.123 4.685 4.556 0.010 0.000 0.300 249 H C 2.086 177.480 175.328 0.109 0.000 1.090 249 H CA 1.154 57.266 56.048 0.106 0.000 1.327 249 H CB -0.322 29.621 29.762 0.301 0.000 1.383 249 H HN 0.068 nan 8.280 nan 0.000 0.508 250 L N 0.028 121.314 121.223 0.106 0.000 2.042 250 L HA -0.216 4.129 4.340 0.010 0.000 0.210 250 L C 2.431 179.292 176.870 -0.014 0.000 1.076 250 L CA 1.707 56.563 54.840 0.027 0.000 0.749 250 L CB -0.317 41.792 42.059 0.083 0.000 0.893 250 L HN 0.291 nan 8.230 nan 0.000 0.432 251 K N -0.380 120.027 120.400 0.011 0.000 2.057 251 K HA -0.106 4.220 4.320 0.010 0.000 0.206 251 K C 1.861 178.450 176.600 -0.019 0.000 1.050 251 K CA 1.188 57.479 56.287 0.007 0.000 0.935 251 K CB -0.154 32.360 32.500 0.023 0.000 0.715 251 K HN 0.233 nan 8.250 nan 0.000 0.439 252 N N 0.318 118.998 118.700 -0.034 0.000 2.309 252 N HA -0.104 4.641 4.740 0.010 0.000 0.182 252 N C 1.561 177.018 175.510 -0.088 0.000 1.018 252 N CA 1.627 54.651 53.050 -0.044 0.000 0.876 252 N CB -0.146 38.334 38.487 -0.012 0.000 0.972 252 N HN 0.354 nan 8.380 nan 0.000 0.434 253 T N -3.236 111.226 114.554 -0.153 0.000 3.054 253 T HA 0.507 4.863 4.350 0.010 0.000 0.255 253 T C 0.629 175.278 174.700 -0.085 0.000 1.035 253 T CA -0.415 61.596 62.100 -0.150 0.000 0.941 253 T CB 0.110 68.813 68.868 -0.274 0.000 1.026 253 T HN 0.122 nan 8.240 nan 0.000 0.533 254 A N 1.655 124.439 122.820 -0.060 0.000 2.425 254 A HA 0.510 4.836 4.320 0.010 0.000 0.242 254 A C 0.499 178.060 177.584 -0.039 0.000 1.077 254 A CA -0.215 51.800 52.037 -0.037 0.000 0.781 254 A CB -0.095 18.895 19.000 -0.016 0.000 1.020 254 A HN 0.385 nan 8.150 nan 0.000 0.494 255 T N 2.071 116.599 114.554 -0.042 0.000 2.749 255 T HA 0.312 4.668 4.350 0.010 0.000 0.295 255 T C 0.612 175.269 174.700 -0.072 0.000 0.936 255 T CA 0.167 62.236 62.100 -0.053 0.000 1.060 255 T CB 0.596 69.430 68.868 -0.055 0.000 0.904 255 T HN 0.794 nan 8.240 nan 0.000 0.500 256 S N 3.030 118.690 115.700 -0.067 0.000 2.552 256 S HA 0.142 4.618 4.470 0.010 0.000 0.289 256 S C 0.844 175.347 174.600 -0.162 0.000 1.304 256 S CA -0.406 57.744 58.200 -0.083 0.000 1.063 256 S CB -0.059 63.110 63.200 -0.051 0.000 0.848 256 S HN 0.652 nan 8.310 nan 0.000 0.499 257 L N 4.697 125.751 121.223 -0.282 0.000 2.906 257 L HA 0.414 4.760 4.340 0.010 0.000 0.255 257 L C 1.103 177.672 176.870 -0.501 0.000 1.166 257 L CA 0.174 54.694 54.840 -0.534 0.000 0.977 257 L CB -0.392 41.066 42.059 -1.002 0.000 1.313 257 L HN 1.009 nan 8.230 nan 0.000 0.549 258 G N -0.303 108.388 108.800 -0.181 0.000 2.297 258 G HA2 -0.194 3.772 3.960 0.010 0.000 0.209 258 G HA3 -0.194 3.772 3.960 0.010 0.000 0.209 258 G C -0.494 174.521 174.900 0.192 0.000 1.267 258 G CA -0.312 44.803 45.100 0.024 0.000 1.127 258 G HN -0.079 nan 8.290 nan 0.000 0.498 259 S N 0.329 116.168 115.700 0.231 0.000 2.715 259 S HA 0.261 4.736 4.470 0.010 0.000 0.318 259 S C 2.156 176.855 174.600 0.166 0.000 1.242 259 S CA 1.644 59.931 58.200 0.145 0.000 1.044 259 S CB 0.356 63.581 63.200 0.042 0.000 0.760 259 S HN 2.043 nan 8.310 nan 0.000 0.501 260 T N 2.174 116.788 114.554 0.100 0.000 2.995 260 T HA -0.093 4.262 4.350 0.010 0.000 0.269 260 T C 1.655 176.393 174.700 0.063 0.000 1.091 260 T CA 1.369 63.524 62.100 0.091 0.000 1.128 260 T CB -0.375 68.531 68.868 0.064 0.000 0.891 260 T HN 0.734 nan 8.240 nan 0.000 0.492 261 N N 0.707 119.433 118.700 0.043 0.000 2.166 261 N HA -0.032 4.714 4.740 0.010 0.000 0.186 261 N C 1.858 177.401 175.510 0.056 0.000 1.019 261 N CA 1.108 54.197 53.050 0.063 0.000 0.856 261 N CB -0.131 38.399 38.487 0.072 0.000 0.993 261 N HN 0.465 nan 8.380 nan 0.000 0.426 262 L N -0.913 120.212 121.223 -0.164 0.000 2.202 262 L HA -0.019 4.327 4.340 0.010 0.000 0.205 262 L C 0.952 177.496 176.870 -0.544 0.000 1.083 262 L CA 0.656 55.169 54.840 -0.546 0.000 0.790 262 L CB -0.069 41.404 42.059 -0.977 0.000 0.942 262 L HN 0.179 nan 8.230 nan 0.000 0.452 263 Y N -0.976 119.315 120.300 -0.014 0.000 2.527 263 Y HA 0.406 4.962 4.550 0.009 0.000 0.247 263 Y C 1.601 177.507 175.900 0.010 0.000 1.138 263 Y CA 0.040 58.136 58.100 -0.007 0.000 1.228 263 Y CB 0.018 38.463 38.460 -0.025 0.000 1.252 263 Y HN 0.147 nan 8.280 nan 0.000 0.531 264 G N 0.704 109.585 108.800 0.135 0.000 2.611 264 G HA2 -0.399 3.567 3.960 0.010 0.000 0.301 264 G HA3 -0.399 3.567 3.960 0.010 0.000 0.301 264 G C 1.459 176.416 174.900 0.096 0.000 1.233 264 G CA 0.709 45.865 45.100 0.094 0.000 0.993 264 G HN 0.235 nan 8.290 nan 0.000 0.553 265 S N 1.212 116.953 115.700 0.068 0.000 2.442 265 S HA 0.345 4.821 4.470 0.010 0.000 0.236 265 S C 1.374 175.994 174.600 0.034 0.000 1.007 265 S CA 2.017 60.243 58.200 0.044 0.000 0.965 265 S CB -0.732 62.486 63.200 0.029 0.000 0.773 265 S HN 2.400 nan 8.310 nan 0.000 0.504 266 G N 0.226 109.060 108.800 0.057 0.000 2.331 266 G HA2 -0.027 3.939 3.960 0.010 0.000 0.479 266 G HA3 -0.027 3.939 3.960 0.010 0.000 0.479 266 G C -1.205 173.700 174.900 0.008 0.000 1.262 266 G CA -0.623 44.482 45.100 0.008 0.000 1.029 266 G HN 0.336 nan 8.290 nan 0.000 0.487 267 L N 0.771 121.972 121.223 -0.036 0.000 2.410 267 L HA 0.625 4.971 4.340 0.010 0.000 0.273 267 L C 1.194 178.054 176.870 -0.017 0.000 1.144 267 L CA -0.064 54.761 54.840 -0.024 0.000 0.863 267 L CB 1.113 43.144 42.059 -0.046 0.000 1.140 267 L HN 1.237 nan 8.230 nan 0.000 0.463 268 V N 6.188 126.100 119.914 -0.003 0.000 2.814 268 V HA 0.074 4.200 4.120 0.010 0.000 0.307 268 V C -0.054 176.034 176.094 -0.011 0.000 1.089 268 V CA 0.213 62.514 62.300 0.002 0.000 1.212 268 V CB 0.549 32.387 31.823 0.026 0.000 0.912 268 V HN 1.024 nan 8.190 nan 0.000 0.497 269 N N 4.775 123.467 118.700 -0.014 0.000 2.577 269 N HA 0.486 5.232 4.740 0.010 0.000 0.275 269 N C 0.271 175.772 175.510 -0.014 0.000 1.091 269 N CA 0.094 53.133 53.050 -0.020 0.000 0.843 269 N CB 1.681 40.151 38.487 -0.028 0.000 1.295 269 N HN 0.691 nan 8.380 nan 0.000 0.530 270 A N 2.443 125.257 122.820 -0.010 0.000 2.066 270 A HA -0.075 4.251 4.320 0.010 0.000 0.218 270 A C 1.732 179.309 177.584 -0.011 0.000 1.157 270 A CA 0.893 52.928 52.037 -0.003 0.000 0.670 270 A CB -0.217 18.776 19.000 -0.012 0.000 0.804 270 A HN 0.694 nan 8.150 nan 0.000 0.453 271 E N 0.713 120.900 120.200 -0.021 0.000 2.028 271 E HA -0.090 4.266 4.350 0.010 0.000 0.190 271 E C 2.173 178.772 176.600 -0.001 0.000 0.984 271 E CA 1.311 57.701 56.400 -0.018 0.000 0.800 271 E CB -0.380 29.305 29.700 -0.023 0.000 0.758 271 E HN 0.419 nan 8.360 nan 0.000 0.448 272 A N 1.240 124.055 122.820 -0.008 0.000 1.930 272 A HA -0.010 4.316 4.320 0.010 0.000 0.217 272 A C 2.371 179.956 177.584 0.002 0.000 1.175 272 A CA 1.967 53.999 52.037 -0.008 0.000 0.627 272 A CB -0.611 18.371 19.000 -0.029 0.000 0.815 272 A HN 0.340 nan 8.150 nan 0.000 0.443 273 A N -0.528 122.290 122.820 -0.005 0.000 2.119 273 A HA 0.035 4.360 4.320 0.010 0.000 0.217 273 A C 2.053 179.751 177.584 0.190 0.000 1.153 273 A CA 1.990 54.052 52.037 0.042 0.000 0.692 273 A CB -0.771 18.254 19.000 0.042 0.000 0.799 273 A HN 0.764 nan 8.150 nan 0.000 0.458 274 T N -3.796 110.814 114.554 0.093 0.000 3.085 274 T HA 0.325 4.680 4.350 0.010 0.000 0.264 274 T C 0.802 175.524 174.700 0.038 0.000 1.019 274 T CA -0.478 61.653 62.100 0.051 0.000 0.910 274 T CB 0.007 68.883 68.868 0.015 0.000 1.059 274 T HN 0.331 nan 8.240 nan 0.000 0.542 275 R N 0.000 120.540 120.500 0.066 0.000 2.786 275 R HA 0.000 4.346 4.340 0.010 0.000 0.208 275 R CA 0.000 56.130 56.100 0.050 0.000 0.921 275 R CB 0.000 30.334 30.300 0.056 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535