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 1fpz_1_B DATA FIRST_RESID 25 DATA SEQUENCE TPIHISWLSL SRVNCSQFLG LCALPGCKFK DVRRNVQKDT EELKSCGIQD DATA SEQUENCE IFVFCTRGEL SKYRVPNLLD LYQQCGIITH HHPIADGGTP DIASCCEIME DATA SEQUENCE ELTTCLKNYR KTLIHSYGGL GRSCLVAACL LLYLSDTISP EQAIDSLRDL DATA SEQUENCE RGSGAIQTIK QYNYLHEFRD KLAAHL 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.704 174.700 0.007 0.000 1.109 25 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 25 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 26 P HA 0.069 nan 4.420 nan 0.000 0.230 26 P C -0.404 176.904 177.300 0.014 0.000 0.853 26 P CA 0.925 64.037 63.100 0.020 0.000 1.096 26 P CB 0.054 31.775 31.700 0.034 0.000 0.677 27 I N -4.275 116.309 120.570 0.023 0.000 2.702 27 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 27 I C -0.550 175.590 176.117 0.040 0.000 1.342 27 I CA -0.378 60.925 61.300 0.005 0.000 1.063 27 I CB 1.439 39.422 38.000 -0.029 0.000 1.331 27 I HN 0.218 nan 8.210 nan 0.000 0.427 28 H N 6.412 125.441 119.070 -0.067 0.000 2.562 28 H HA 0.624 5.180 4.556 -0.000 0.000 0.314 28 H C -1.038 174.216 175.328 -0.122 0.000 1.079 28 H CA -0.431 55.577 56.048 -0.068 0.000 1.349 28 H CB 1.203 30.933 29.762 -0.053 0.000 1.432 28 H HN 0.502 nan 8.280 nan 0.000 0.479 29 I N 3.719 123.891 120.570 -0.663 0.000 2.377 29 I HA 0.077 4.247 4.170 -0.000 0.000 0.293 29 I C 0.077 175.605 176.117 -0.982 0.000 0.987 29 I CA -0.533 60.313 61.300 -0.756 0.000 1.185 29 I CB 1.729 39.236 38.000 -0.821 0.000 1.341 29 I HN 0.451 nan 8.210 nan 0.000 0.455 30 S N 5.230 120.531 115.700 -0.664 0.000 2.422 30 S HA 0.308 4.778 4.470 -0.000 0.000 0.298 30 S C -1.034 173.394 174.600 -0.287 0.000 1.118 30 S CA -0.567 57.425 58.200 -0.346 0.000 1.083 30 S CB 0.222 63.345 63.200 -0.128 0.000 0.971 30 S HN 0.356 nan 8.310 nan 0.000 0.478 31 W N 3.638 124.943 121.300 0.007 0.000 2.332 31 W HA 0.447 5.107 4.660 -0.000 0.000 0.306 31 W C -0.171 176.513 176.519 0.274 0.000 1.149 31 W CA -0.756 56.669 57.345 0.132 0.000 1.271 31 W CB 0.513 30.022 29.460 0.082 0.000 1.243 31 W HN 0.379 nan 8.180 nan 0.000 0.459 32 L N 4.711 126.183 121.223 0.415 0.000 2.278 32 L HA 0.312 4.652 4.340 -0.000 0.000 0.287 32 L C 0.545 177.380 176.870 -0.058 0.000 1.072 32 L CA 0.035 54.983 54.840 0.180 0.000 0.819 32 L CB 0.615 42.708 42.059 0.057 0.000 1.176 32 L HN 0.305 nan 8.230 nan 0.000 0.435 33 S N 5.271 120.721 115.700 -0.417 0.000 2.549 33 S HA 0.263 4.733 4.470 -0.000 0.000 0.279 33 S C 0.848 175.140 174.600 -0.513 0.000 1.321 33 S CA -0.463 57.053 58.200 -1.141 0.000 1.054 33 S CB 0.327 62.957 63.200 -0.950 0.000 0.899 33 S HN 0.709 nan 8.310 nan 0.000 0.497 34 L N 4.557 125.509 121.223 -0.451 0.000 2.628 34 L HA 0.093 4.433 4.340 -0.000 0.000 0.229 34 L C 2.384 179.151 176.870 -0.172 0.000 1.137 34 L CA 0.261 54.972 54.840 -0.216 0.000 0.909 34 L CB -0.540 41.439 42.059 -0.132 0.000 1.137 34 L HN 0.894 nan 8.230 nan 0.000 0.470 35 S N 0.423 115.993 115.700 -0.216 0.000 2.387 35 S HA -0.257 4.213 4.470 -0.000 0.000 0.230 35 S C 1.906 176.459 174.600 -0.079 0.000 1.035 35 S CA 1.077 59.203 58.200 -0.123 0.000 1.014 35 S CB -0.332 62.801 63.200 -0.111 0.000 0.836 35 S HN 0.464 nan 8.310 nan 0.000 0.466 36 R N 0.113 120.564 120.500 -0.082 0.000 2.339 36 R HA 0.209 4.549 4.340 -0.000 0.000 0.199 36 R C 0.435 176.709 176.300 -0.042 0.000 1.018 36 R CA 0.608 56.677 56.100 -0.052 0.000 1.036 36 R CB -0.041 30.230 30.300 -0.048 0.000 0.899 36 R HN 0.356 nan 8.270 nan 0.000 0.473 37 V N 0.713 120.598 119.914 -0.049 0.000 3.078 37 V HA 0.084 4.204 4.120 -0.000 0.000 0.344 37 V C -0.451 175.623 176.094 -0.033 0.000 1.409 37 V CA -0.250 62.028 62.300 -0.036 0.000 1.146 37 V CB -0.404 31.398 31.823 -0.034 0.000 1.126 37 V HN 0.487 nan 8.190 nan 0.000 0.513 38 N N -0.079 118.601 118.700 -0.034 0.000 2.738 38 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 38 N C -0.190 175.307 175.510 -0.022 0.000 1.047 38 N CA 0.669 53.704 53.050 -0.024 0.000 0.707 38 N CB -0.947 37.529 38.487 -0.017 0.000 0.937 38 N HN 0.529 nan 8.380 nan 0.000 0.545 39 C N 0.790 120.069 119.300 -0.035 0.000 2.481 39 C HA 0.470 4.930 4.460 -0.000 0.000 0.324 39 C C 1.642 176.616 174.990 -0.026 0.000 1.170 39 C CA 0.057 59.059 59.018 -0.027 0.000 1.361 39 C CB 1.181 28.898 27.740 -0.038 0.000 1.977 39 C HN 0.499 nan 8.230 nan 0.000 0.459 40 S N 3.359 119.074 115.700 0.024 0.000 2.561 40 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 40 S C 0.507 175.181 174.600 0.122 0.000 0.977 40 S CA 0.359 58.598 58.200 0.064 0.000 0.926 40 S CB -0.227 63.032 63.200 0.098 0.000 0.769 40 S HN 0.891 nan 8.310 nan 0.000 0.533 41 Q N 0.025 119.882 119.800 0.095 0.000 2.317 41 Q HA 0.516 4.856 4.340 -0.000 0.000 0.229 41 Q C -1.339 174.763 176.000 0.170 0.000 0.984 41 Q CA -0.238 55.667 55.803 0.169 0.000 0.911 41 Q CB 0.576 29.377 28.738 0.104 0.000 1.217 41 Q HN 0.368 nan 8.270 nan 0.000 0.501 42 F N 0.842 120.811 119.950 0.032 0.000 2.520 42 F HA 0.382 4.909 4.527 -0.000 0.000 0.322 42 F C -0.605 175.356 175.800 0.269 0.000 1.103 42 F CA -0.909 57.164 58.000 0.120 0.000 0.926 42 F CB 1.226 40.281 39.000 0.092 0.000 1.154 42 F HN 0.295 nan 8.300 nan 0.000 0.453 43 L N 2.570 124.042 121.223 0.415 0.000 2.295 43 L HA 0.811 5.150 4.340 -0.000 0.000 0.285 43 L C -0.001 177.023 176.870 0.256 0.000 1.035 43 L CA -0.175 54.844 54.840 0.298 0.000 0.806 43 L CB 1.249 43.351 42.059 0.072 0.000 1.214 43 L HN 0.633 nan 8.230 nan 0.000 0.426 44 G N 4.902 113.693 108.800 -0.014 0.000 2.377 44 G HA2 0.569 4.529 3.960 -0.000 0.000 0.299 44 G HA3 0.569 4.529 3.960 -0.000 0.000 0.299 44 G C -1.318 173.363 174.900 -0.366 0.000 1.150 44 G CA -0.364 44.332 45.100 -0.673 0.000 0.847 44 G HN 0.505 nan 8.290 nan 0.000 0.501 45 L N 0.872 121.878 121.223 -0.362 0.000 2.370 45 L HA 0.739 5.079 4.340 -0.000 0.000 0.266 45 L C 0.209 176.953 176.870 -0.211 0.000 1.002 45 L CA -0.341 54.387 54.840 -0.186 0.000 0.818 45 L CB 2.123 44.118 42.059 -0.106 0.000 1.325 45 L HN 0.961 nan 8.230 nan 0.000 0.418 46 C N 0.212 119.451 119.300 -0.102 0.000 3.295 46 C HA 0.962 5.422 4.460 -0.000 0.000 0.341 46 C C 0.013 174.969 174.990 -0.058 0.000 1.418 46 C CA -0.580 58.372 59.018 -0.110 0.000 1.240 46 C CB 0.933 28.573 27.740 -0.167 0.000 1.562 46 C HN 1.080 nan 8.230 nan 0.000 0.457 47 A N 0.300 123.046 122.820 -0.123 0.000 2.250 47 A HA 0.669 4.989 4.320 -0.000 0.000 0.283 47 A C -0.182 177.238 177.584 -0.273 0.000 1.206 47 A CA -0.442 51.486 52.037 -0.181 0.000 0.840 47 A CB -0.127 18.729 19.000 -0.239 0.000 1.220 47 A HN 1.884 nan 8.150 nan 0.000 0.505 48 L N 1.248 122.284 121.223 -0.311 0.000 2.565 48 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 48 L C -2.226 174.467 176.870 -0.294 0.000 1.137 48 L CA -1.323 53.317 54.840 -0.332 0.000 0.915 48 L CB -0.297 41.675 42.059 -0.144 0.000 1.232 48 L HN 0.281 nan 8.230 nan 0.000 0.473 49 P HA 0.202 nan 4.420 nan 0.000 0.269 49 P C 0.661 177.912 177.300 -0.081 0.000 1.209 49 P CA 0.665 63.672 63.100 -0.153 0.000 0.776 49 P CB 0.665 32.330 31.700 -0.058 0.000 0.876 50 G N 1.307 110.082 108.800 -0.042 0.000 2.186 50 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.266 50 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.266 50 G C 0.534 175.441 174.900 0.011 0.000 0.982 50 G CA 0.081 45.173 45.100 -0.013 0.000 0.670 50 G HN 0.831 nan 8.290 nan 0.000 0.533 51 C N 0.434 119.732 119.300 -0.003 0.000 2.611 51 C HA 0.533 4.993 4.460 -0.000 0.000 0.416 51 C C 0.818 175.872 174.990 0.106 0.000 1.366 51 C CA 0.149 59.199 59.018 0.054 0.000 1.761 51 C CB -0.129 27.583 27.740 -0.047 0.000 2.619 51 C HN 0.435 nan 8.230 nan 0.000 0.606 52 K N 4.709 125.233 120.400 0.206 0.000 2.621 52 K HA 0.539 4.859 4.320 -0.000 0.000 0.233 52 K C -1.072 175.762 176.600 0.390 0.000 0.972 52 K CA -0.193 56.223 56.287 0.215 0.000 0.988 52 K CB 0.957 33.548 32.500 0.151 0.000 1.187 52 K HN 0.652 nan 8.250 nan 0.000 0.471 53 F N 0.801 120.838 119.950 0.146 0.000 2.824 53 F HA 0.377 4.904 4.527 -0.000 0.000 0.330 53 F C -0.615 175.251 175.800 0.111 0.000 1.175 53 F CA -1.407 56.704 58.000 0.185 0.000 0.974 53 F CB 1.096 40.272 39.000 0.293 0.000 1.430 53 F HN 0.064 nan 8.300 nan 0.000 0.507 54 K N 2.240 122.368 120.400 -0.453 0.000 2.441 54 K HA -0.031 4.289 4.320 -0.000 0.000 0.273 54 K C -0.384 176.187 176.600 -0.049 0.000 1.090 54 K CA 1.636 57.758 56.287 -0.274 0.000 1.158 54 K CB -0.319 31.971 32.500 -0.350 0.000 0.847 54 K HN 0.641 nan 8.250 nan 0.000 0.483 55 D N -0.225 120.155 120.400 -0.033 0.000 2.394 55 D HA -0.180 4.460 4.640 -0.000 0.000 0.169 55 D C -0.620 175.693 176.300 0.022 0.000 1.214 55 D CA 1.439 55.438 54.000 -0.002 0.000 1.131 55 D CB -0.400 40.401 40.800 0.002 0.000 1.157 55 D HN 0.276 nan 8.370 nan 0.000 0.455 56 V N 1.581 121.529 119.914 0.055 0.000 2.348 56 V HA 0.461 4.581 4.120 -0.000 0.000 0.270 56 V C 0.048 176.184 176.094 0.070 0.000 1.037 56 V CA -0.260 62.076 62.300 0.060 0.000 0.872 56 V CB 1.403 33.274 31.823 0.080 0.000 1.002 56 V HN 0.034 nan 8.190 nan 0.000 0.464 57 R N 5.549 126.073 120.500 0.041 0.000 2.407 57 R HA 0.533 4.873 4.340 -0.000 0.000 0.298 57 R C -0.501 175.815 176.300 0.026 0.000 1.166 57 R CA -0.470 55.654 56.100 0.041 0.000 1.006 57 R CB 1.344 31.662 30.300 0.029 0.000 1.145 57 R HN 0.557 nan 8.270 nan 0.000 0.538 58 R N 1.205 121.722 120.500 0.027 0.000 2.787 58 R HA 0.395 4.735 4.340 -0.000 0.000 0.271 58 R C -0.125 176.184 176.300 0.015 0.000 0.993 58 R CA -0.957 55.150 56.100 0.012 0.000 0.993 58 R CB 1.696 31.995 30.300 -0.003 0.000 1.155 58 R HN 0.309 nan 8.270 nan 0.000 0.486 59 N N 1.789 120.495 118.700 0.010 0.000 2.469 59 N HA 0.033 4.773 4.740 -0.000 0.000 0.253 59 N C 1.143 176.658 175.510 0.008 0.000 0.970 59 N CA -0.087 52.969 53.050 0.010 0.000 0.940 59 N CB 1.494 39.987 38.487 0.010 0.000 1.128 59 N HN 0.442 nan 8.380 nan 0.000 0.503 60 V N 2.998 122.914 119.914 0.004 0.000 2.380 60 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 60 V C 1.783 177.882 176.094 0.009 0.000 1.063 60 V CA 1.567 63.865 62.300 -0.004 0.000 1.055 60 V CB -0.734 31.071 31.823 -0.031 0.000 0.657 60 V HN 0.563 nan 8.190 nan 0.000 0.455 61 Q N 0.857 120.663 119.800 0.009 0.000 2.083 61 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 61 Q C 2.405 178.422 176.000 0.028 0.000 0.969 61 Q CA 1.840 57.654 55.803 0.018 0.000 0.838 61 Q CB -0.428 28.317 28.738 0.011 0.000 0.900 61 Q HN 0.776 nan 8.270 nan 0.000 0.436 62 K N 0.801 121.214 120.400 0.022 0.000 2.025 62 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 62 K C 0.962 177.579 176.600 0.029 0.000 1.049 62 K CA 1.724 58.024 56.287 0.022 0.000 0.933 62 K CB -0.027 32.482 32.500 0.016 0.000 0.714 62 K HN 0.074 nan 8.250 nan 0.000 0.438 63 D N 0.430 120.848 120.400 0.030 0.000 2.092 63 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 63 D C 1.838 178.175 176.300 0.062 0.000 0.994 63 D CA 1.726 55.746 54.000 0.034 0.000 0.828 63 D CB -0.580 40.235 40.800 0.026 0.000 0.963 63 D HN 0.259 nan 8.370 nan 0.000 0.450 64 T N 0.875 115.488 114.554 0.099 0.000 2.720 64 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 64 T C 1.756 176.506 174.700 0.084 0.000 1.037 64 T CA 1.429 63.619 62.100 0.149 0.000 1.144 64 T CB -0.252 68.727 68.868 0.186 0.000 0.864 64 T HN 0.300 nan 8.240 nan 0.000 0.444 65 E N 0.693 120.928 120.200 0.060 0.000 2.106 65 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 65 E C 2.272 178.893 176.600 0.035 0.000 0.984 65 E CA 1.283 57.708 56.400 0.042 0.000 0.806 65 E CB -0.111 29.609 29.700 0.033 0.000 0.750 65 E HN 0.704 nan 8.360 nan 0.000 0.458 66 E N 1.495 121.715 120.200 0.034 0.000 2.077 66 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 66 E C 1.969 178.587 176.600 0.030 0.000 0.989 66 E CA 1.119 57.537 56.400 0.030 0.000 0.800 66 E CB -0.408 29.308 29.700 0.027 0.000 0.746 66 E HN 0.211 nan 8.360 nan 0.000 0.452 67 L N 0.110 121.348 121.223 0.024 0.000 2.046 67 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 67 L C 2.701 179.582 176.870 0.018 0.000 1.077 67 L CA 1.568 56.414 54.840 0.010 0.000 0.747 67 L CB -0.509 41.530 42.059 -0.034 0.000 0.896 67 L HN 0.160 nan 8.230 nan 0.000 0.432 68 K N 0.767 121.178 120.400 0.019 0.000 2.026 68 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 68 K C 2.215 178.832 176.600 0.027 0.000 1.048 68 K CA 1.910 58.211 56.287 0.022 0.000 0.929 68 K CB -0.385 32.132 32.500 0.028 0.000 0.713 68 K HN 0.320 nan 8.250 nan 0.000 0.439 69 S N -1.247 114.470 115.700 0.028 0.000 2.515 69 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 69 S C 1.837 176.456 174.600 0.030 0.000 0.987 69 S CA 0.847 59.063 58.200 0.026 0.000 0.936 69 S CB -0.728 62.486 63.200 0.024 0.000 0.766 69 S HN 0.365 nan 8.310 nan 0.000 0.528 70 C N 0.970 120.295 119.300 0.042 0.000 2.697 70 C HA 0.606 5.066 4.460 -0.000 0.000 0.267 70 C C 2.039 177.065 174.990 0.060 0.000 1.278 70 C CA -0.106 58.946 59.018 0.057 0.000 1.708 70 C CB -1.121 26.672 27.740 0.089 0.000 1.860 70 C HN 0.856 nan 8.230 nan 0.000 0.589 71 G N 0.871 109.701 108.800 0.050 0.000 2.157 71 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.239 71 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.239 71 G C -0.046 174.897 174.900 0.072 0.000 0.982 71 G CA -0.399 44.730 45.100 0.049 0.000 0.650 71 G HN 0.358 nan 8.290 nan 0.000 0.527 72 I N 1.146 121.765 120.570 0.082 0.000 2.683 72 I HA 0.092 4.262 4.170 -0.000 0.000 0.286 72 I C 1.412 177.562 176.117 0.055 0.000 1.175 72 I CA 0.835 62.187 61.300 0.087 0.000 1.429 72 I CB 0.670 38.691 38.000 0.035 0.000 1.371 72 I HN 0.402 nan 8.210 nan 0.000 0.569 73 Q N 3.017 122.864 119.800 0.078 0.000 2.431 73 Q HA 0.143 4.483 4.340 -0.000 0.000 0.244 73 Q C -0.557 175.487 176.000 0.072 0.000 0.880 73 Q CA 0.319 56.163 55.803 0.068 0.000 0.954 73 Q CB 0.718 29.509 28.738 0.087 0.000 1.105 73 Q HN 0.662 nan 8.270 nan 0.000 0.558 74 D N 0.166 120.637 120.400 0.117 0.000 2.646 74 D HA 0.463 5.103 4.640 -0.000 0.000 0.245 74 D C -1.096 175.298 176.300 0.157 0.000 1.099 74 D CA -0.299 53.804 54.000 0.172 0.000 0.849 74 D CB 2.270 43.267 40.800 0.330 0.000 1.448 74 D HN -0.036 nan 8.370 nan 0.000 0.489 75 I N 1.812 122.429 120.570 0.080 0.000 2.465 75 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 75 I C -0.975 175.159 176.117 0.029 0.000 1.014 75 I CA -0.881 60.432 61.300 0.021 0.000 1.093 75 I CB 1.310 39.133 38.000 -0.295 0.000 1.267 75 I HN 0.158 nan 8.210 nan 0.000 0.431 76 F N 5.174 125.024 119.950 -0.167 0.000 2.427 76 F HA 0.490 5.017 4.527 -0.000 0.000 0.346 76 F C 0.047 175.407 175.800 -0.732 0.000 1.120 76 F CA -0.771 57.031 58.000 -0.330 0.000 1.033 76 F CB 1.787 40.564 39.000 -0.373 0.000 1.126 76 F HN -0.015 nan 8.300 nan 0.000 0.462 77 V N 5.025 124.620 119.914 -0.532 0.000 2.409 77 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 77 V C -0.167 175.689 176.094 -0.397 0.000 1.020 77 V CA -0.553 61.371 62.300 -0.626 0.000 0.848 77 V CB 1.252 32.878 31.823 -0.328 0.000 0.990 77 V HN 0.693 nan 8.190 nan 0.000 0.430 78 F N 1.051 121.031 119.950 0.049 0.000 2.653 78 F HA 0.261 4.788 4.527 -0.000 0.000 0.304 78 F C 1.188 177.069 175.800 0.136 0.000 1.092 78 F CA -0.400 57.673 58.000 0.122 0.000 1.279 78 F CB 0.329 39.368 39.000 0.066 0.000 1.044 78 F HN 0.367 nan 8.300 nan 0.000 0.564 79 C N 1.543 120.996 119.300 0.255 0.000 2.657 79 C HA 0.372 4.832 4.460 -0.000 0.000 0.404 79 C C 1.319 176.476 174.990 0.278 0.000 1.291 79 C CA -0.640 58.526 59.018 0.246 0.000 2.218 79 C CB 0.350 28.230 27.740 0.233 0.000 2.687 79 C HN 0.505 nan 8.230 nan 0.000 0.634 80 T N 0.179 114.846 114.554 0.188 0.000 2.847 80 T HA 0.298 4.648 4.350 -0.000 0.000 0.279 80 T C 1.190 175.967 174.700 0.127 0.000 0.984 80 T CA -0.672 61.520 62.100 0.153 0.000 0.988 80 T CB 0.617 69.525 68.868 0.066 0.000 1.040 80 T HN 0.797 nan 8.240 nan 0.000 0.528 81 R N 0.751 121.318 120.500 0.111 0.000 2.096 81 R HA -0.012 4.328 4.340 -0.000 0.000 0.240 81 R C 2.483 178.783 176.300 -0.000 0.000 1.139 81 R CA 1.618 57.756 56.100 0.064 0.000 0.952 81 R CB -1.592 28.736 30.300 0.048 0.000 0.854 81 R HN 0.713 nan 8.270 nan 0.000 0.436 82 G N 1.282 110.069 108.800 -0.021 0.000 2.446 82 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 82 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 82 G C 1.200 176.012 174.900 -0.146 0.000 1.168 82 G CA 1.037 46.092 45.100 -0.076 0.000 0.771 82 G HN 0.488 nan 8.290 nan 0.000 0.551 83 E N 0.196 120.324 120.200 -0.120 0.000 2.051 83 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 83 E C 2.612 179.145 176.600 -0.112 0.000 0.991 83 E CA 0.714 56.998 56.400 -0.193 0.000 0.799 83 E CB -0.274 29.481 29.700 0.092 0.000 0.748 83 E HN 0.398 nan 8.360 nan 0.000 0.449 84 L N 0.755 121.983 121.223 0.009 0.000 2.079 84 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 84 L C 2.611 179.465 176.870 -0.026 0.000 1.081 84 L CA 0.801 55.656 54.840 0.025 0.000 0.752 84 L CB -0.398 41.652 42.059 -0.015 0.000 0.896 84 L HN 0.073 nan 8.230 nan 0.000 0.433 85 S N -0.388 115.267 115.700 -0.076 0.000 2.345 85 S HA -0.192 4.278 4.470 -0.000 0.000 0.219 85 S C 1.980 176.504 174.600 -0.126 0.000 1.031 85 S CA 1.386 59.538 58.200 -0.081 0.000 0.984 85 S CB -0.065 63.089 63.200 -0.078 0.000 0.874 85 S HN 0.315 nan 8.310 nan 0.000 0.451 86 K N 0.353 120.588 120.400 -0.275 0.000 2.020 86 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 86 K C 1.195 177.612 176.600 -0.306 0.000 1.050 86 K CA 1.793 57.841 56.287 -0.399 0.000 0.929 86 K CB -0.361 31.666 32.500 -0.789 0.000 0.714 86 K HN 0.502 nan 8.250 nan 0.000 0.443 87 Y N 0.701 120.980 120.300 -0.034 0.000 2.477 87 Y HA 0.184 4.734 4.550 -0.000 0.000 0.303 87 Y C -0.090 175.850 175.900 0.066 0.000 1.202 87 Y CA -0.298 57.825 58.100 0.038 0.000 1.282 87 Y CB 0.094 38.569 38.460 0.024 0.000 1.071 87 Y HN 0.043 nan 8.280 nan 0.000 0.510 88 R N 0.080 120.646 120.500 0.110 0.000 3.336 88 R HA -0.142 4.198 4.340 -0.000 0.000 0.260 88 R C -0.719 175.614 176.300 0.056 0.000 1.032 88 R CA 0.769 56.913 56.100 0.073 0.000 0.693 88 R CB -2.373 27.980 30.300 0.090 0.000 1.134 88 R HN 0.285 nan 8.270 nan 0.000 0.433 89 V N -4.833 115.105 119.914 0.041 0.000 2.786 89 V HA 0.243 4.363 4.120 -0.000 0.000 0.326 89 V C -2.213 173.860 176.094 -0.035 0.000 1.185 89 V CA -1.296 61.003 62.300 -0.001 0.000 1.355 89 V CB 1.609 33.435 31.823 0.005 0.000 1.275 89 V HN -0.122 nan 8.190 nan 0.000 0.611 90 P HA -0.044 nan 4.420 nan 0.000 0.218 90 P C 0.944 178.199 177.300 -0.074 0.000 1.149 90 P CA 1.526 64.597 63.100 -0.048 0.000 0.817 90 P CB 0.034 31.713 31.700 -0.036 0.000 0.785 91 N N -0.633 118.017 118.700 -0.083 0.000 2.321 91 N HA 0.032 4.772 4.740 -0.000 0.000 0.242 91 N C 1.153 176.564 175.510 -0.165 0.000 1.141 91 N CA -0.231 52.757 53.050 -0.102 0.000 0.864 91 N CB -0.801 37.643 38.487 -0.072 0.000 1.100 91 N HN 0.019 nan 8.380 nan 0.000 0.510 92 L N 0.669 121.759 121.223 -0.221 0.000 1.990 92 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 92 L C 1.740 178.283 176.870 -0.546 0.000 1.072 92 L CA 1.693 56.291 54.840 -0.404 0.000 0.755 92 L CB -0.480 41.341 42.059 -0.397 0.000 0.889 92 L HN 0.101 nan 8.230 nan 0.000 0.432 93 L N -0.562 120.436 121.223 -0.376 0.000 2.079 93 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 93 L C 2.393 179.184 176.870 -0.132 0.000 1.081 93 L CA 2.045 56.737 54.840 -0.246 0.000 0.752 93 L CB -1.829 40.111 42.059 -0.198 0.000 0.896 93 L HN 0.401 nan 8.230 nan 0.000 0.433 94 D N -0.050 120.273 120.400 -0.128 0.000 2.084 94 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 94 D C 2.444 178.712 176.300 -0.054 0.000 0.990 94 D CA 0.961 54.918 54.000 -0.073 0.000 0.826 94 D CB 0.031 40.790 40.800 -0.068 0.000 0.971 94 D HN 0.198 nan 8.370 nan 0.000 0.453 95 L N -0.659 120.508 121.223 -0.094 0.000 2.083 95 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 95 L C 2.285 179.188 176.870 0.053 0.000 1.083 95 L CA 0.988 55.798 54.840 -0.050 0.000 0.752 95 L CB -0.671 41.328 42.059 -0.100 0.000 0.899 95 L HN 0.267 nan 8.230 nan 0.000 0.433 96 Y N 0.173 120.459 120.300 -0.023 0.000 2.114 96 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 96 Y C 2.927 178.813 175.900 -0.024 0.000 1.143 96 Y CA 0.935 59.024 58.100 -0.019 0.000 1.135 96 Y CB -0.131 38.314 38.460 -0.025 0.000 0.980 96 Y HN 0.210 nan 8.280 nan 0.000 0.499 97 Q N 0.057 119.938 119.800 0.134 0.000 2.124 97 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 97 Q C 2.094 178.116 176.000 0.036 0.000 0.977 97 Q CA 1.482 57.318 55.803 0.054 0.000 0.850 97 Q CB -0.154 28.592 28.738 0.014 0.000 0.901 97 Q HN 0.598 nan 8.270 nan 0.000 0.429 98 Q N -0.875 118.945 119.800 0.033 0.000 2.291 98 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 98 Q C 1.589 177.607 176.000 0.031 0.000 0.976 98 Q CA 0.700 56.516 55.803 0.022 0.000 0.875 98 Q CB -0.019 28.727 28.738 0.013 0.000 0.927 98 Q HN 0.304 nan 8.270 nan 0.000 0.450 99 C N 0.016 119.347 119.300 0.051 0.000 2.625 99 C HA 0.299 4.759 4.460 -0.000 0.000 0.285 99 C C 1.488 176.502 174.990 0.039 0.000 1.279 99 C CA 0.556 59.604 59.018 0.050 0.000 1.698 99 C CB -1.286 26.500 27.740 0.076 0.000 1.821 99 C HN 0.798 nan 8.230 nan 0.000 0.600 100 G N 1.253 110.072 108.800 0.031 0.000 2.148 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 100 G C 0.003 174.912 174.900 0.016 0.000 0.981 100 G CA 0.223 45.336 45.100 0.020 0.000 0.670 100 G HN 0.568 nan 8.290 nan 0.000 0.528 101 I N 0.785 121.366 120.570 0.019 0.000 2.353 101 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 101 I C 0.483 176.587 176.117 -0.021 0.000 0.992 101 I CA -1.125 60.170 61.300 -0.007 0.000 1.268 101 I CB 1.130 39.096 38.000 -0.056 0.000 1.387 101 I HN -0.115 nan 8.210 nan 0.000 0.478 102 I N 5.751 126.299 120.570 -0.036 0.000 2.452 102 I HA 0.056 4.226 4.170 -0.000 0.000 0.287 102 I C 0.440 176.448 176.117 -0.181 0.000 1.079 102 I CA 0.727 61.960 61.300 -0.111 0.000 1.387 102 I CB 0.507 38.448 38.000 -0.098 0.000 1.404 102 I HN 0.496 nan 8.210 nan 0.000 0.522 103 T N 6.157 120.575 114.554 -0.225 0.000 2.767 103 T HA 0.376 4.726 4.350 -0.000 0.000 0.284 103 T C -0.229 174.243 174.700 -0.380 0.000 0.973 103 T CA -0.451 61.536 62.100 -0.189 0.000 0.996 103 T CB 0.306 69.165 68.868 -0.015 0.000 0.927 103 T HN 0.368 nan 8.240 nan 0.000 0.456 104 H N 2.771 121.645 119.070 -0.325 0.000 2.697 104 H HA 0.167 4.723 4.556 -0.000 0.000 0.270 104 H C -0.281 174.926 175.328 -0.202 0.000 1.188 104 H CA -0.404 55.417 56.048 -0.378 0.000 1.322 104 H CB 0.503 29.727 29.762 -0.898 0.000 1.405 104 H HN 0.692 nan 8.280 nan 0.000 0.502 105 H N 4.284 123.207 119.070 -0.244 0.000 2.782 105 H HA 0.116 4.672 4.556 -0.000 0.000 0.285 105 H C -0.533 174.590 175.328 -0.341 0.000 1.093 105 H CA -0.451 55.470 56.048 -0.212 0.000 1.410 105 H CB 0.321 29.991 29.762 -0.153 0.000 1.439 105 H HN 0.661 nan 8.280 nan 0.000 0.469 106 H N 7.149 126.267 119.070 0.080 0.000 2.541 106 H HA 0.167 4.723 4.556 -0.000 0.000 0.246 106 H C -2.534 172.873 175.328 0.132 0.000 1.341 106 H CA -1.830 54.270 56.048 0.088 0.000 1.469 106 H CB 1.035 30.986 29.762 0.315 0.000 1.472 106 H HN 0.641 nan 8.280 nan 0.000 0.503 107 P HA 0.075 nan 4.420 nan 0.000 0.265 107 P C 0.077 177.439 177.300 0.103 0.000 1.193 107 P CA 0.362 63.496 63.100 0.057 0.000 0.765 107 P CB 1.300 32.950 31.700 -0.083 0.000 0.823 108 I N 1.750 122.401 120.570 0.134 0.000 2.545 108 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 108 I C 0.463 176.598 176.117 0.030 0.000 1.040 108 I CA -1.350 59.973 61.300 0.038 0.000 1.068 108 I CB 2.159 40.137 38.000 -0.036 0.000 1.251 108 I HN 0.294 nan 8.210 nan 0.000 0.424 109 A N 3.809 126.624 122.820 -0.008 0.000 2.520 109 A HA 0.052 4.372 4.320 -0.000 0.000 0.245 109 A C -0.010 177.569 177.584 -0.007 0.000 1.072 109 A CA -0.026 52.007 52.037 -0.005 0.000 0.761 109 A CB -0.028 18.961 19.000 -0.019 0.000 1.004 109 A HN 0.745 nan 8.150 nan 0.000 0.499 110 D N 1.897 122.302 120.400 0.009 0.000 2.531 110 D HA 0.286 4.926 4.640 -0.000 0.000 0.239 110 D C 1.489 177.787 176.300 -0.003 0.000 1.144 110 D CA 2.000 56.008 54.000 0.014 0.000 0.869 110 D CB 0.160 40.966 40.800 0.010 0.000 1.160 110 D HN 1.246 nan 8.370 nan 0.000 0.484 111 G N 2.199 110.995 108.800 -0.007 0.000 2.184 111 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.264 111 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.264 111 G C 0.706 175.581 174.900 -0.042 0.000 0.975 111 G CA 0.607 45.697 45.100 -0.017 0.000 0.642 111 G HN 0.890 nan 8.290 nan 0.000 0.536 112 G N -1.160 107.603 108.800 -0.061 0.000 2.736 112 G HA2 0.878 4.838 3.960 -0.000 0.000 0.229 112 G HA3 0.878 4.838 3.960 -0.000 0.000 0.229 112 G C 0.051 174.841 174.900 -0.182 0.000 1.380 112 G CA 0.800 45.844 45.100 -0.093 0.000 1.040 112 G HN 1.502 nan 8.290 nan 0.000 0.568 113 T N -1.416 112.995 114.554 -0.238 0.000 2.900 113 T HA 0.704 5.054 4.350 -0.000 0.000 0.303 113 T C -3.073 171.399 174.700 -0.379 0.000 1.142 113 T CA -1.312 60.511 62.100 -0.462 0.000 1.007 113 T CB 2.316 70.738 68.868 -0.743 0.000 1.156 113 T HN 0.501 nan 8.240 nan 0.000 0.490 114 P HA 0.331 nan 4.420 nan 0.000 0.282 114 P C -0.744 176.521 177.300 -0.059 0.000 1.249 114 P CA -0.318 62.672 63.100 -0.183 0.000 0.806 114 P CB 0.580 32.191 31.700 -0.147 0.000 0.984 115 D N 0.513 120.938 120.400 0.041 0.000 2.360 115 D HA 0.032 4.672 4.640 -0.000 0.000 0.242 115 D C 1.599 178.010 176.300 0.184 0.000 1.184 115 D CA -0.650 53.424 54.000 0.123 0.000 0.930 115 D CB 0.324 41.173 40.800 0.081 0.000 1.161 115 D HN 0.375 nan 8.370 nan 0.000 0.447 116 I N -1.867 118.820 120.570 0.195 0.000 2.264 116 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 116 I C 2.148 178.347 176.117 0.136 0.000 1.111 116 I CA 1.364 62.765 61.300 0.169 0.000 1.382 116 I CB -0.705 37.343 38.000 0.081 0.000 1.060 116 I HN 0.459 nan 8.210 nan 0.000 0.418 117 A N 1.063 123.950 122.820 0.112 0.000 1.877 117 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 117 A C 2.585 180.230 177.584 0.102 0.000 1.186 117 A CA 2.401 54.497 52.037 0.098 0.000 0.620 117 A CB -1.085 17.962 19.000 0.078 0.000 0.822 117 A HN 0.534 nan 8.150 nan 0.000 0.443 118 S N -1.314 114.449 115.700 0.104 0.000 2.356 118 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 118 S C 2.103 176.754 174.600 0.086 0.000 1.032 118 S CA 1.624 59.893 58.200 0.115 0.000 1.005 118 S CB -0.995 62.269 63.200 0.106 0.000 0.867 118 S HN 0.738 nan 8.310 nan 0.000 0.449 119 C N 0.760 120.118 119.300 0.096 0.000 2.425 119 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 119 C C 3.113 178.131 174.990 0.047 0.000 1.280 119 C CA 0.924 59.990 59.018 0.081 0.000 1.744 119 C CB -1.932 25.954 27.740 0.244 0.000 1.989 119 C HN 0.830 nan 8.230 nan 0.000 0.491 120 C N 0.550 119.901 119.300 0.085 0.000 2.429 120 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 120 C C 2.783 177.772 174.990 -0.001 0.000 1.262 120 C CA 1.537 60.589 59.018 0.058 0.000 1.733 120 C CB -1.436 26.386 27.740 0.135 0.000 2.010 120 C HN 0.646 nan 8.230 nan 0.000 0.483 121 E N 0.528 120.750 120.200 0.037 0.000 2.077 121 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 121 E C 1.965 178.558 176.600 -0.012 0.000 0.989 121 E CA 1.421 57.853 56.400 0.054 0.000 0.800 121 E CB -0.407 29.373 29.700 0.133 0.000 0.746 121 E HN 0.718 nan 8.360 nan 0.000 0.452 122 I N 0.594 121.092 120.570 -0.120 0.000 2.179 122 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 122 I C 2.488 178.502 176.117 -0.172 0.000 1.088 122 I CA 0.903 62.082 61.300 -0.201 0.000 1.357 122 I CB -0.310 37.554 38.000 -0.226 0.000 1.051 122 I HN 0.116 nan 8.210 nan 0.000 0.409 123 M N 0.109 119.543 119.600 -0.277 0.000 2.117 123 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 123 M C 2.169 178.249 176.300 -0.366 0.000 1.065 123 M CA 1.839 56.825 55.300 -0.525 0.000 1.114 123 M CB -1.225 30.704 32.600 -1.119 0.000 1.361 123 M HN 0.228 nan 8.290 nan 0.000 0.408 124 E N 0.360 120.448 120.200 -0.187 0.000 2.051 124 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 124 E C 1.975 178.604 176.600 0.049 0.000 0.991 124 E CA 1.317 57.721 56.400 0.006 0.000 0.799 124 E CB -0.056 29.682 29.700 0.064 0.000 0.748 124 E HN 0.562 nan 8.360 nan 0.000 0.449 125 E N 0.293 120.539 120.200 0.076 0.000 2.106 125 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 125 E C 2.122 178.813 176.600 0.151 0.000 0.984 125 E CA 0.678 57.176 56.400 0.164 0.000 0.806 125 E CB -0.025 29.830 29.700 0.257 0.000 0.750 125 E HN 0.240 nan 8.360 nan 0.000 0.458 126 L N 0.591 121.812 121.223 -0.002 0.000 2.056 126 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 126 L C 2.566 179.400 176.870 -0.060 0.000 1.078 126 L CA 1.171 55.905 54.840 -0.177 0.000 0.749 126 L CB -0.483 41.337 42.059 -0.399 0.000 0.901 126 L HN 0.125 nan 8.230 nan 0.000 0.433 127 T N -1.162 113.382 114.554 -0.016 0.000 2.684 127 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 127 T C 1.888 176.606 174.700 0.031 0.000 1.036 127 T CA 2.043 64.169 62.100 0.043 0.000 1.148 127 T CB -0.350 68.603 68.868 0.141 0.000 0.863 127 T HN 0.334 nan 8.240 nan 0.000 0.436 128 T N 1.274 115.861 114.554 0.055 0.000 2.708 128 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 128 T C 2.333 177.064 174.700 0.051 0.000 1.037 128 T CA 1.305 63.441 62.100 0.059 0.000 1.146 128 T CB -0.736 68.187 68.868 0.092 0.000 0.865 128 T HN 0.462 nan 8.240 nan 0.000 0.435 129 C N 1.061 120.407 119.300 0.077 0.000 2.413 129 C HA 0.001 4.461 4.460 -0.000 0.000 0.276 129 C C 2.699 177.700 174.990 0.017 0.000 1.248 129 C CA 0.432 59.502 59.018 0.088 0.000 1.742 129 C CB -1.459 26.363 27.740 0.136 0.000 2.017 129 C HN 0.520 nan 8.230 nan 0.000 0.481 130 L N 0.443 121.649 121.223 -0.027 0.000 2.017 130 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 130 L C 2.602 179.319 176.870 -0.256 0.000 1.073 130 L CA 1.313 56.093 54.840 -0.100 0.000 0.745 130 L CB -0.696 41.317 42.059 -0.077 0.000 0.894 130 L HN 0.222 nan 8.230 nan 0.000 0.432 131 K N 0.085 120.374 120.400 -0.185 0.000 2.360 131 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 131 K C 1.291 177.729 176.600 -0.269 0.000 1.046 131 K CA 0.873 57.013 56.287 -0.245 0.000 0.945 131 K CB -0.398 32.048 32.500 -0.091 0.000 0.750 131 K HN 0.282 nan 8.250 nan 0.000 0.464 132 N N -0.256 118.365 118.700 -0.132 0.000 2.236 132 N HA 0.021 4.761 4.740 -0.000 0.000 0.196 132 N C -0.645 174.967 175.510 0.171 0.000 1.114 132 N CA -0.075 53.001 53.050 0.043 0.000 0.859 132 N CB 0.040 38.577 38.487 0.084 0.000 0.982 132 N HN 0.099 nan 8.380 nan 0.000 0.493 133 Y N -0.460 119.871 120.300 0.053 0.000 3.689 133 Y HA -0.283 4.267 4.550 -0.000 0.000 0.221 133 Y C -0.126 175.807 175.900 0.055 0.000 1.247 133 Y CA 0.091 58.219 58.100 0.047 0.000 1.671 133 Y CB -1.826 36.653 38.460 0.032 0.000 1.521 133 Y HN -0.021 nan 8.280 nan 0.000 0.632 134 R N 1.479 122.068 120.500 0.149 0.000 2.340 134 R HA 0.233 4.573 4.340 -0.000 0.000 0.300 134 R C 0.446 176.835 176.300 0.147 0.000 1.069 134 R CA -0.764 55.423 56.100 0.145 0.000 0.984 134 R CB 0.933 31.320 30.300 0.144 0.000 1.003 134 R HN 0.261 nan 8.270 nan 0.000 0.459 135 K N 2.143 122.628 120.400 0.142 0.000 2.351 135 K HA 0.044 4.364 4.320 -0.000 0.000 0.287 135 K C -0.723 176.006 176.600 0.217 0.000 1.068 135 K CA 0.394 56.783 56.287 0.169 0.000 0.998 135 K CB 0.345 32.925 32.500 0.133 0.000 0.968 135 K HN 0.390 nan 8.250 nan 0.000 0.464 136 T N 4.665 119.370 114.554 0.253 0.000 2.859 136 T HA 0.437 4.787 4.350 -0.000 0.000 0.281 136 T C -1.152 173.657 174.700 0.181 0.000 1.005 136 T CA -0.755 61.475 62.100 0.217 0.000 1.025 136 T CB 1.182 70.146 68.868 0.159 0.000 0.977 136 T HN 0.434 nan 8.240 nan 0.000 0.458 137 L N 4.430 125.718 121.223 0.110 0.000 2.408 137 L HA 0.797 5.137 4.340 -0.000 0.000 0.268 137 L C -1.205 175.685 176.870 0.034 0.000 0.986 137 L CA -0.871 53.957 54.840 -0.019 0.000 0.820 137 L CB 1.389 43.408 42.059 -0.066 0.000 1.303 137 L HN 0.766 nan 8.230 nan 0.000 0.411 138 I N 1.406 121.965 120.570 -0.017 0.000 2.689 138 I HA 0.849 5.019 4.170 -0.000 0.000 0.299 138 I C -1.368 174.782 176.117 0.054 0.000 1.059 138 I CA -0.476 60.826 61.300 0.004 0.000 1.055 138 I CB 2.165 40.203 38.000 0.062 0.000 1.243 138 I HN 0.956 nan 8.210 nan 0.000 0.425 139 H N 2.268 121.310 119.070 -0.047 0.000 3.042 139 H HA 0.779 5.335 4.556 -0.000 0.000 0.346 139 H C -1.275 174.103 175.328 0.083 0.000 1.294 139 H CA -0.102 55.957 56.048 0.018 0.000 1.141 139 H CB 1.327 31.079 29.762 -0.017 0.000 1.872 139 H HN 0.783 nan 8.280 nan 0.000 0.541 140 S N 0.793 116.722 115.700 0.382 0.000 4.163 140 S HA 0.176 4.646 4.470 -0.000 0.000 0.246 140 S C 0.634 175.454 174.600 0.367 0.000 1.069 140 S CA -0.171 58.242 58.200 0.356 0.000 1.544 140 S CB 0.116 63.496 63.200 0.300 0.000 1.166 140 S HN 0.714 nan 8.310 nan 0.000 0.747 141 Y N 1.184 121.550 120.300 0.109 0.000 2.230 141 Y HA 0.365 4.915 4.550 -0.000 0.000 0.294 141 Y C 2.084 177.940 175.900 -0.074 0.000 1.120 141 Y CA 1.341 59.414 58.100 -0.044 0.000 1.129 141 Y CB -0.409 37.983 38.460 -0.115 0.000 1.040 141 Y HN 0.655 nan 8.280 nan 0.000 0.519 142 G N -1.330 107.395 108.800 -0.125 0.000 3.192 142 G HA2 0.272 4.232 3.960 -0.000 0.000 0.239 142 G HA3 0.272 4.232 3.960 -0.000 0.000 0.239 142 G C 0.836 175.687 174.900 -0.082 0.000 1.084 142 G CA 0.086 45.058 45.100 -0.213 0.000 0.784 142 G HN 0.758 nan 8.290 nan 0.000 0.540 143 G N -0.050 108.750 108.800 -0.001 0.000 2.323 143 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.292 143 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.292 143 G C 0.004 174.903 174.900 -0.001 0.000 1.040 143 G CA 0.626 45.739 45.100 0.020 0.000 0.942 143 G HN 0.978 nan 8.290 nan 0.000 0.506 144 L N -0.270 120.956 121.223 0.005 0.000 2.472 144 L HA 0.635 4.975 4.340 -0.000 0.000 0.256 144 L C 0.850 177.706 176.870 -0.023 0.000 1.560 144 L CA 0.890 55.723 54.840 -0.013 0.000 0.805 144 L CB 0.614 42.669 42.059 -0.007 0.000 1.017 144 L HN 1.009 nan 8.230 nan 0.000 0.519 145 G N 0.645 109.413 108.800 -0.053 0.000 3.400 145 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.111 145 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.111 145 G C 1.043 175.867 174.900 -0.126 0.000 2.370 145 G CA 0.035 45.082 45.100 -0.088 0.000 1.153 145 G HN 0.220 nan 8.290 nan 0.000 0.329 146 R N 1.086 121.532 120.500 -0.089 0.000 2.075 146 R HA 0.131 4.471 4.340 -0.000 0.000 0.232 146 R C 2.810 178.973 176.300 -0.228 0.000 1.126 146 R CA 1.792 57.794 56.100 -0.164 0.000 0.963 146 R CB -0.311 29.952 30.300 -0.062 0.000 0.858 146 R HN 0.381 nan 8.270 nan 0.000 0.435 147 S N 0.194 115.863 115.700 -0.052 0.000 2.355 147 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 147 S C 2.090 176.630 174.600 -0.100 0.000 1.031 147 S CA 1.076 59.277 58.200 0.003 0.000 0.993 147 S CB -0.173 63.096 63.200 0.115 0.000 0.859 147 S HN 0.425 nan 8.310 nan 0.000 0.453 148 C N 1.315 120.552 119.300 -0.104 0.000 2.432 148 C HA 0.079 4.539 4.460 -0.000 0.000 0.280 148 C C 2.478 177.356 174.990 -0.188 0.000 1.353 148 C CA 0.138 59.080 59.018 -0.128 0.000 1.766 148 C CB -1.403 26.269 27.740 -0.112 0.000 1.924 148 C HN 0.527 nan 8.230 nan 0.000 0.509 149 L N 1.113 122.198 121.223 -0.229 0.000 1.994 149 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 149 L C 2.507 179.197 176.870 -0.299 0.000 1.071 149 L CA 2.064 56.744 54.840 -0.267 0.000 0.745 149 L CB -0.914 40.965 42.059 -0.300 0.000 0.892 149 L HN 0.190 nan 8.230 nan 0.000 0.431 150 V N 0.253 119.948 119.914 -0.365 0.000 2.295 150 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 150 V C 2.832 178.753 176.094 -0.289 0.000 1.049 150 V CA 1.718 63.785 62.300 -0.389 0.000 1.024 150 V CB -1.413 30.072 31.823 -0.564 0.000 0.648 150 V HN 0.629 nan 8.190 nan 0.000 0.447 151 A N -0.114 122.574 122.820 -0.220 0.000 1.933 151 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 151 A C 2.390 179.869 177.584 -0.175 0.000 1.175 151 A CA 2.122 54.056 52.037 -0.171 0.000 0.628 151 A CB -0.721 18.208 19.000 -0.119 0.000 0.814 151 A HN 0.584 nan 8.150 nan 0.000 0.444 152 A N -1.181 121.522 122.820 -0.195 0.000 1.930 152 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 152 A C 2.270 179.695 177.584 -0.266 0.000 1.175 152 A CA 1.552 53.476 52.037 -0.189 0.000 0.627 152 A CB -1.206 17.682 19.000 -0.187 0.000 0.815 152 A HN 0.585 nan 8.150 nan 0.000 0.443 153 C N -1.282 117.779 119.300 -0.398 0.000 2.425 153 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 153 C C 2.526 177.272 174.990 -0.406 0.000 1.280 153 C CA 1.183 59.762 59.018 -0.731 0.000 1.744 153 C CB -1.344 25.918 27.740 -0.797 0.000 1.989 153 C HN 0.682 nan 8.230 nan 0.000 0.491 154 L N 0.414 121.502 121.223 -0.226 0.000 2.093 154 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 154 L C 2.239 179.120 176.870 0.020 0.000 1.085 154 L CA 1.733 56.533 54.840 -0.066 0.000 0.755 154 L CB -0.601 41.388 42.059 -0.116 0.000 0.904 154 L HN 0.303 nan 8.230 nan 0.000 0.435 155 L N -1.542 119.652 121.223 -0.049 0.000 2.046 155 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 155 L C 2.365 179.250 176.870 0.024 0.000 1.077 155 L CA 0.630 55.457 54.840 -0.021 0.000 0.747 155 L CB -0.664 41.365 42.059 -0.050 0.000 0.896 155 L HN 0.280 nan 8.230 nan 0.000 0.432 156 L N -1.228 120.009 121.223 0.024 0.000 2.093 156 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 156 L C 2.387 179.408 176.870 0.251 0.000 1.085 156 L CA 1.677 56.594 54.840 0.128 0.000 0.755 156 L CB -1.408 40.751 42.059 0.167 0.000 0.904 156 L HN 0.198 nan 8.230 nan 0.000 0.435 157 Y N 0.205 120.608 120.300 0.171 0.000 2.145 157 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 157 Y C 2.342 178.287 175.900 0.074 0.000 1.145 157 Y CA 1.574 59.786 58.100 0.186 0.000 1.148 157 Y CB -0.135 38.427 38.460 0.170 0.000 0.981 157 Y HN 0.062 nan 8.280 nan 0.000 0.507 158 L N -0.710 120.589 121.223 0.126 0.000 2.554 158 L HA 0.052 4.392 4.340 -0.000 0.000 0.226 158 L C 0.585 177.440 176.870 -0.024 0.000 1.137 158 L CA 0.507 55.354 54.840 0.013 0.000 0.863 158 L CB -0.135 41.956 42.059 0.052 0.000 0.985 158 L HN 0.059 nan 8.230 nan 0.000 0.451 159 S N -1.257 114.439 115.700 -0.006 0.000 2.547 159 S HA 0.272 4.742 4.470 -0.000 0.000 0.281 159 S C -0.067 174.528 174.600 -0.009 0.000 1.118 159 S CA -0.744 57.447 58.200 -0.013 0.000 0.947 159 S CB 1.465 64.661 63.200 -0.006 0.000 1.053 159 S HN 0.060 nan 8.310 nan 0.000 0.482 160 D N 2.254 122.642 120.400 -0.021 0.000 2.349 160 D HA 0.087 4.727 4.640 -0.000 0.000 0.214 160 D C 1.496 177.791 176.300 -0.009 0.000 1.063 160 D CA 0.753 54.742 54.000 -0.019 0.000 0.847 160 D CB 0.547 41.327 40.800 -0.034 0.000 0.933 160 D HN 0.722 nan 8.370 nan 0.000 0.513 161 T N -1.827 112.723 114.554 -0.007 0.000 2.990 161 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 161 T C 1.084 175.784 174.700 0.001 0.000 1.041 161 T CA -0.317 61.779 62.100 -0.005 0.000 1.010 161 T CB 0.765 69.628 68.868 -0.009 0.000 1.003 161 T HN 0.018 nan 8.240 nan 0.000 0.499 162 I N 3.794 124.367 120.570 0.005 0.000 2.474 162 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 162 I C 0.212 176.341 176.117 0.021 0.000 1.048 162 I CA -0.639 60.666 61.300 0.009 0.000 1.383 162 I CB 1.153 39.156 38.000 0.005 0.000 1.412 162 I HN 0.350 nan 8.210 nan 0.000 0.531 163 S N 6.599 122.312 115.700 0.021 0.000 2.652 163 S HA 0.436 4.906 4.470 -0.000 0.000 0.270 163 S C -2.018 172.615 174.600 0.054 0.000 1.243 163 S CA -1.120 57.100 58.200 0.032 0.000 0.999 163 S CB 1.255 64.466 63.200 0.019 0.000 0.973 163 S HN 0.493 nan 8.310 nan 0.000 0.544 164 P HA -0.082 nan 4.420 nan 0.000 0.217 164 P C 1.406 178.792 177.300 0.144 0.000 1.150 164 P CA 1.103 64.289 63.100 0.144 0.000 0.832 164 P CB 0.068 31.951 31.700 0.304 0.000 0.787 165 E N -0.086 120.191 120.200 0.129 0.000 2.077 165 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 165 E C 1.978 178.623 176.600 0.074 0.000 0.989 165 E CA 1.168 57.641 56.400 0.121 0.000 0.800 165 E CB -0.243 29.498 29.700 0.069 0.000 0.746 165 E HN 0.270 nan 8.360 nan 0.000 0.452 166 Q N -0.316 119.512 119.800 0.046 0.000 2.119 166 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 166 Q C 2.148 178.157 176.000 0.014 0.000 0.972 166 Q CA 1.211 57.029 55.803 0.026 0.000 0.847 166 Q CB -0.063 28.684 28.738 0.015 0.000 0.903 166 Q HN 0.337 nan 8.270 nan 0.000 0.433 167 A N 0.750 123.577 122.820 0.011 0.000 1.930 167 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 167 A C 1.992 179.562 177.584 -0.024 0.000 1.175 167 A CA 0.882 52.908 52.037 -0.017 0.000 0.627 167 A CB -0.471 18.508 19.000 -0.035 0.000 0.815 167 A HN 0.280 nan 8.150 nan 0.000 0.443 168 I N -0.132 120.437 120.570 -0.001 0.000 2.252 168 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 168 I C 1.778 177.899 176.117 0.006 0.000 1.102 168 I CA 1.400 62.694 61.300 -0.011 0.000 1.385 168 I CB -0.420 37.607 38.000 0.045 0.000 1.064 168 I HN 0.236 nan 8.210 nan 0.000 0.414 169 D N 0.546 120.963 120.400 0.027 0.000 2.144 169 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 169 D C 2.389 178.694 176.300 0.010 0.000 0.984 169 D CA 1.223 55.239 54.000 0.026 0.000 0.834 169 D CB -0.142 40.676 40.800 0.029 0.000 0.955 169 D HN 0.159 nan 8.370 nan 0.000 0.465 170 S N 0.313 116.011 115.700 -0.002 0.000 2.368 170 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 170 S C 1.873 176.465 174.600 -0.013 0.000 1.030 170 S CA 0.449 58.643 58.200 -0.010 0.000 0.999 170 S CB -0.019 63.166 63.200 -0.025 0.000 0.844 170 S HN 0.200 nan 8.310 nan 0.000 0.459 171 L N 1.348 122.555 121.223 -0.025 0.000 2.156 171 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 171 L C 2.319 179.179 176.870 -0.017 0.000 1.095 171 L CA 1.456 56.277 54.840 -0.032 0.000 0.770 171 L CB -1.062 40.959 42.059 -0.063 0.000 0.914 171 L HN 0.283 nan 8.230 nan 0.000 0.439 172 R N -0.303 120.193 120.500 -0.007 0.000 2.115 172 R HA -0.131 4.209 4.340 -0.000 0.000 0.226 172 R C 1.688 177.998 176.300 0.016 0.000 1.100 172 R CA 1.046 57.150 56.100 0.007 0.000 0.980 172 R CB -0.086 30.228 30.300 0.023 0.000 0.875 172 R HN 0.307 nan 8.270 nan 0.000 0.445 173 D N 0.667 121.078 120.400 0.017 0.000 2.218 173 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 173 D C 1.708 178.027 176.300 0.032 0.000 0.976 173 D CA 0.750 54.764 54.000 0.025 0.000 0.853 173 D CB 0.087 40.901 40.800 0.023 0.000 0.939 173 D HN 0.166 nan 8.370 nan 0.000 0.481 174 L N -0.091 121.148 121.223 0.025 0.000 2.130 174 L HA 0.028 4.368 4.340 -0.000 0.000 0.200 174 L C 1.362 178.250 176.870 0.030 0.000 1.075 174 L CA 0.919 55.780 54.840 0.035 0.000 0.768 174 L CB 0.228 42.301 42.059 0.024 0.000 0.933 174 L HN -0.105 nan 8.230 nan 0.000 0.451 175 R N 0.108 120.616 120.500 0.012 0.000 2.437 175 R HA 0.335 4.675 4.340 -0.000 0.000 0.257 175 R C 0.315 176.621 176.300 0.010 0.000 0.927 175 R CA 0.629 56.734 56.100 0.009 0.000 1.078 175 R CB 0.649 30.944 30.300 -0.008 0.000 1.161 175 R HN 0.453 nan 8.270 nan 0.000 0.529 176 G N 0.400 109.209 108.800 0.015 0.000 2.603 176 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.686 176 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.686 176 G C 0.595 175.508 174.900 0.022 0.000 1.286 176 G CA -0.158 44.953 45.100 0.018 0.000 0.871 176 G HN 0.067 nan 8.290 nan 0.000 0.568 177 S N -1.165 114.552 115.700 0.029 0.000 2.419 177 S HA 0.068 4.538 4.470 -0.000 0.000 0.235 177 S C 2.186 176.817 174.600 0.051 0.000 1.019 177 S CA 2.055 60.281 58.200 0.043 0.000 0.982 177 S CB -0.155 63.070 63.200 0.042 0.000 0.789 177 S HN 2.196 nan 8.310 nan 0.000 0.490 178 G N 0.121 108.942 108.800 0.035 0.000 3.314 178 G HA2 0.521 4.481 3.960 -0.000 0.000 0.238 178 G HA3 0.521 4.481 3.960 -0.000 0.000 0.238 178 G C 1.204 176.105 174.900 0.002 0.000 1.184 178 G CA 0.248 45.368 45.100 0.033 0.000 0.806 178 G HN 0.632 nan 8.290 nan 0.000 0.536 179 A N 0.790 123.603 122.820 -0.012 0.000 1.884 179 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 179 A C 1.108 178.630 177.584 -0.103 0.000 1.197 179 A CA 0.844 52.851 52.037 -0.049 0.000 0.637 179 A CB -0.179 18.791 19.000 -0.050 0.000 0.827 179 A HN 0.268 nan 8.150 nan 0.000 0.450 180 I N -0.245 120.225 120.570 -0.168 0.000 2.353 180 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 180 I C 1.136 177.137 176.117 -0.193 0.000 0.992 180 I CA 0.034 61.138 61.300 -0.327 0.000 1.268 180 I CB 1.078 38.622 38.000 -0.761 0.000 1.387 180 I HN 0.545 nan 8.210 nan 0.000 0.478 181 Q N 3.970 123.692 119.800 -0.130 0.000 2.107 181 Q HA -0.002 4.338 4.340 -0.000 0.000 0.195 181 Q C 0.375 176.418 176.000 0.072 0.000 0.964 181 Q CA 0.957 56.754 55.803 -0.010 0.000 0.833 181 Q CB 0.528 29.257 28.738 -0.014 0.000 0.910 181 Q HN 0.835 nan 8.270 nan 0.000 0.465 182 T N -3.222 111.365 114.554 0.054 0.000 2.942 182 T HA 0.386 4.736 4.350 -0.000 0.000 0.289 182 T C 1.109 175.954 174.700 0.242 0.000 1.044 182 T CA -0.735 61.439 62.100 0.123 0.000 1.023 182 T CB 0.856 69.757 68.868 0.054 0.000 1.123 182 T HN 0.185 nan 8.240 nan 0.000 0.512 183 I N 0.525 121.220 120.570 0.209 0.000 2.335 183 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 183 I C 2.744 178.961 176.117 0.166 0.000 1.129 183 I CA 1.408 62.831 61.300 0.205 0.000 1.402 183 I CB -0.306 37.744 38.000 0.083 0.000 1.069 183 I HN 0.800 nan 8.210 nan 0.000 0.424 184 K N 1.053 121.514 120.400 0.101 0.000 2.026 184 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 184 K C 2.126 178.763 176.600 0.062 0.000 1.048 184 K CA 1.608 57.938 56.287 0.071 0.000 0.929 184 K CB -0.031 32.488 32.500 0.032 0.000 0.713 184 K HN 0.354 nan 8.250 nan 0.000 0.439 185 Q N -0.835 118.967 119.800 0.003 0.000 2.084 185 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 185 Q C 1.955 177.896 176.000 -0.097 0.000 0.978 185 Q CA 1.787 57.538 55.803 -0.086 0.000 0.844 185 Q CB -0.173 28.452 28.738 -0.189 0.000 0.898 185 Q HN 0.405 nan 8.270 nan 0.000 0.426 186 Y N 0.980 121.216 120.300 -0.106 0.000 2.181 186 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 186 Y C 1.862 177.529 175.900 -0.389 0.000 1.146 186 Y CA 1.507 59.448 58.100 -0.264 0.000 1.164 186 Y CB -0.205 38.141 38.460 -0.190 0.000 0.982 186 Y HN 0.210 nan 8.280 nan 0.000 0.515 187 N N -1.364 117.355 118.700 0.032 0.000 2.166 187 N HA -0.244 4.496 4.740 -0.000 0.000 0.186 187 N C 1.552 177.110 175.510 0.080 0.000 1.019 187 N CA 1.048 54.138 53.050 0.067 0.000 0.856 187 N CB -0.393 38.161 38.487 0.113 0.000 0.993 187 N HN 0.271 nan 8.380 nan 0.000 0.426 188 Y N 1.536 121.818 120.300 -0.030 0.000 2.145 188 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 188 Y C 1.923 177.840 175.900 0.028 0.000 1.145 188 Y CA 1.218 59.320 58.100 0.004 0.000 1.148 188 Y CB -0.230 38.212 38.460 -0.030 0.000 0.981 188 Y HN -0.025 nan 8.280 nan 0.000 0.507 189 L N -0.013 121.239 121.223 0.047 0.000 2.042 189 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 189 L C 0.542 177.476 176.870 0.105 0.000 1.076 189 L CA 1.475 56.309 54.840 -0.011 0.000 0.749 189 L CB -1.551 40.439 42.059 -0.115 0.000 0.893 189 L HN 0.269 nan 8.230 nan 0.000 0.432 190 H N 0.376 119.491 119.070 0.076 0.000 2.934 190 H HA 0.219 4.775 4.556 -0.000 0.000 0.273 190 H C 0.754 176.099 175.328 0.028 0.000 1.121 190 H CA 0.373 56.456 56.048 0.059 0.000 1.451 190 H CB 0.189 29.991 29.762 0.067 0.000 1.469 190 H HN 0.280 nan 8.280 nan 0.000 0.476 191 E N 2.289 122.563 120.200 0.124 0.000 4.377 191 E HA -0.270 4.080 4.350 -0.000 0.000 0.393 191 E C -0.053 176.510 176.600 -0.063 0.000 0.583 191 E CA 0.362 56.771 56.400 0.016 0.000 1.506 191 E CB -1.908 27.794 29.700 0.004 0.000 1.881 191 E HN 0.572 nan 8.360 nan 0.000 0.344 192 F N 2.229 122.060 119.950 -0.198 0.000 2.171 192 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 192 F C 2.346 178.040 175.800 -0.176 0.000 1.090 192 F CA 2.024 59.844 58.000 -0.299 0.000 1.293 192 F CB -0.055 38.806 39.000 -0.233 0.000 1.013 192 F HN -0.032 nan 8.300 nan 0.000 0.486 193 R N 0.346 120.684 120.500 -0.269 0.000 2.092 193 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 193 R C 1.817 177.926 176.300 -0.318 0.000 1.119 193 R CA 1.520 57.403 56.100 -0.361 0.000 0.970 193 R CB -0.508 29.732 30.300 -0.100 0.000 0.864 193 R HN 0.377 nan 8.270 nan 0.000 0.440 194 D N 0.539 120.812 120.400 -0.211 0.000 2.123 194 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 194 D C 1.699 177.869 176.300 -0.217 0.000 0.976 194 D CA 1.117 55.013 54.000 -0.174 0.000 0.831 194 D CB -0.001 40.736 40.800 -0.105 0.000 0.974 194 D HN 0.159 nan 8.370 nan 0.000 0.469 195 K N 0.549 120.797 120.400 -0.253 0.000 2.026 195 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 195 K C 2.116 178.536 176.600 -0.301 0.000 1.048 195 K CA 0.387 56.530 56.287 -0.239 0.000 0.929 195 K CB -0.171 32.172 32.500 -0.261 0.000 0.713 195 K HN 0.077 nan 8.250 nan 0.000 0.439 196 L N 1.156 122.094 121.223 -0.476 0.000 2.042 196 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 196 L C 2.279 178.757 176.870 -0.654 0.000 1.076 196 L CA 1.899 56.408 54.840 -0.552 0.000 0.749 196 L CB -1.038 40.569 42.059 -0.754 0.000 0.893 196 L HN 0.169 nan 8.230 nan 0.000 0.432 197 A N 0.474 123.011 122.820 -0.471 0.000 1.917 197 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 197 A C 1.631 179.035 177.584 -0.301 0.000 1.182 197 A CA 1.272 53.088 52.037 -0.369 0.000 0.633 197 A CB -1.050 17.821 19.000 -0.215 0.000 0.819 197 A HN 0.563 nan 8.150 nan 0.000 0.448 198 A N 0.567 123.258 122.820 -0.215 0.000 2.899 198 A HA 0.182 4.502 4.320 -0.000 0.000 0.290 198 A C -0.066 177.522 177.584 0.006 0.000 1.768 198 A CA 0.367 52.352 52.037 -0.087 0.000 1.304 198 A CB -1.238 17.721 19.000 -0.068 0.000 0.990 198 A HN 0.654 nan 8.150 nan 0.000 0.596 199 H N 2.306 121.355 119.070 -0.036 0.000 2.762 199 H HA 0.386 4.942 4.556 -0.000 0.000 0.310 199 H C -0.484 174.835 175.328 -0.015 0.000 1.004 199 H CA -1.166 54.868 56.048 -0.023 0.000 1.267 199 H CB 0.933 30.681 29.762 -0.023 0.000 1.437 199 H HN 0.409 nan 8.280 nan 0.000 0.498 200 L N 0.000 121.280 121.223 0.094 0.000 2.949 200 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 200 L CA 0.000 54.864 54.840 0.040 0.000 0.813 200 L CB 0.000 42.076 42.059 0.029 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502