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 2ary_1_B DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY EQLRVRCLQS GTLFRDEAFP PVPQSLGYKD LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDCWLLAAIA SLTLNDTLLH DATA SEQUENCE RVVPHGQSFQ NGYAGIFHFQ LWQFGEWVDV VVDDLLPIKD GKLVFVHSAE DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGSTSE GFEDFTGGVT EWYELRKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI DISSVLDMEA ITFKKLVKGH AYSVTGAKQV DATA SEQUENCE NYRGQVVSLI RMRNPWGEVE WTGAWSDSSS EWNNVDPYER DQLRVKMEDG DATA SEQUENCE EFWMSFRDFM REFTRLEICN LT 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.547 175.510 0.062 0.000 1.280 33 N CA 0.000 53.076 53.050 0.044 0.000 0.885 33 N CB 0.000 38.515 38.487 0.047 0.000 1.341 34 A N 3.116 125.986 122.820 0.083 0.000 2.616 34 A HA 0.222 4.540 4.320 -0.003 0.000 0.234 34 A C 0.962 178.608 177.584 0.103 0.000 1.024 34 A CA 0.117 52.225 52.037 0.120 0.000 0.758 34 A CB -0.296 18.796 19.000 0.152 0.000 0.939 34 A HN 0.325 nan 8.150 nan 0.000 0.510 35 I N 2.272 122.905 120.570 0.104 0.000 2.815 35 I HA 0.000 4.169 4.170 -0.003 0.000 0.291 35 I C 0.691 176.872 176.117 0.107 0.000 1.209 35 I CA 0.602 61.953 61.300 0.085 0.000 1.431 35 I CB -0.175 37.868 38.000 0.072 0.000 1.351 35 I HN 0.526 nan 8.210 nan 0.000 0.585 36 K N 6.297 126.748 120.400 0.085 0.000 2.248 36 K HA 0.172 4.490 4.320 -0.003 0.000 0.281 36 K C -0.559 176.114 176.600 0.122 0.000 1.054 36 K CA -0.758 55.590 56.287 0.101 0.000 0.903 36 K CB 0.874 33.409 32.500 0.057 0.000 1.077 36 K HN 0.398 nan 8.250 nan 0.000 0.474 37 Y N 3.569 123.896 120.300 0.046 0.000 2.544 37 Y HA -0.034 4.515 4.550 -0.003 0.000 0.330 37 Y C 1.064 176.989 175.900 0.041 0.000 1.136 37 Y CA 0.334 58.458 58.100 0.040 0.000 1.417 37 Y CB 0.103 38.592 38.460 0.048 0.000 1.229 37 Y HN 0.689 nan 8.280 nan 0.000 0.532 38 L N 5.803 126.696 121.223 -0.550 0.000 3.976 38 L HA -0.384 3.954 4.340 -0.003 0.000 0.418 38 L C 1.301 178.084 176.870 -0.145 0.000 1.177 38 L CA 0.974 55.574 54.840 -0.400 0.000 0.968 38 L CB -1.812 39.962 42.059 -0.474 0.000 1.933 38 L HN 1.165 nan 8.230 nan 0.000 0.976 39 G N -1.248 107.504 108.800 -0.079 0.000 2.184 39 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.264 39 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.264 39 G C 0.230 175.132 174.900 0.002 0.000 0.975 39 G CA 0.559 45.642 45.100 -0.029 0.000 0.642 39 G HN 0.547 nan 8.290 nan 0.000 0.536 40 Q N 0.990 120.809 119.800 0.031 0.000 2.293 40 Q HA 0.342 4.680 4.340 -0.003 0.000 0.263 40 Q C -0.588 175.434 176.000 0.037 0.000 1.002 40 Q CA -0.005 55.831 55.803 0.056 0.000 0.910 40 Q CB 0.915 29.727 28.738 0.124 0.000 1.185 40 Q HN 0.395 nan 8.270 nan 0.000 0.401 41 D N 2.286 122.678 120.400 -0.014 0.000 2.349 41 D HA 0.009 4.647 4.640 -0.003 0.000 0.232 41 D C 0.044 176.274 176.300 -0.117 0.000 1.071 41 D CA -0.264 53.710 54.000 -0.043 0.000 0.832 41 D CB 0.792 41.558 40.800 -0.056 0.000 1.086 41 D HN 0.648 nan 8.370 nan 0.000 0.504 42 Y N 4.694 124.843 120.300 -0.251 0.000 2.070 42 Y HA -0.245 4.303 4.550 -0.003 0.000 0.280 42 Y C 1.884 177.566 175.900 -0.364 0.000 1.148 42 Y CA 1.637 59.508 58.100 -0.383 0.000 1.125 42 Y CB 0.251 38.333 38.460 -0.630 0.000 0.975 42 Y HN 0.399 nan 8.280 nan 0.000 0.492 43 E N 0.576 120.455 120.200 -0.536 0.000 2.031 43 E HA -0.284 4.064 4.350 -0.003 0.000 0.193 43 E C 2.256 178.610 176.600 -0.410 0.000 0.994 43 E CA 1.600 57.676 56.400 -0.541 0.000 0.800 43 E CB -0.617 28.936 29.700 -0.246 0.000 0.752 43 E HN 0.740 nan 8.360 nan 0.000 0.447 44 Q N 0.389 120.025 119.800 -0.273 0.000 2.061 44 Q HA -0.184 4.154 4.340 -0.003 0.000 0.204 44 Q C 2.454 178.314 176.000 -0.234 0.000 0.984 44 Q CA 1.490 57.172 55.803 -0.202 0.000 0.846 44 Q CB -0.276 28.382 28.738 -0.133 0.000 0.902 44 Q HN 0.275 nan 8.270 nan 0.000 0.421 45 L N 0.251 121.301 121.223 -0.289 0.000 2.046 45 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 45 L C 2.983 179.633 176.870 -0.367 0.000 1.077 45 L CA 1.545 56.203 54.840 -0.303 0.000 0.747 45 L CB -0.487 41.321 42.059 -0.419 0.000 0.896 45 L HN 0.278 nan 8.230 nan 0.000 0.432 46 R N -0.072 120.106 120.500 -0.536 0.000 2.073 46 R HA -0.150 4.188 4.340 -0.003 0.000 0.234 46 R C 2.250 178.354 176.300 -0.328 0.000 1.134 46 R CA 1.699 57.489 56.100 -0.518 0.000 0.952 46 R CB -0.229 29.607 30.300 -0.774 0.000 0.850 46 R HN 0.142 nan 8.270 nan 0.000 0.433 47 V N 1.183 120.923 119.914 -0.291 0.000 2.287 47 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 47 V C 2.464 178.474 176.094 -0.140 0.000 1.053 47 V CA 2.161 64.347 62.300 -0.190 0.000 1.027 47 V CB -0.609 31.116 31.823 -0.164 0.000 0.646 47 V HN 0.404 nan 8.190 nan 0.000 0.447 48 R N -0.801 119.619 120.500 -0.133 0.000 2.096 48 R HA -0.206 4.133 4.340 -0.003 0.000 0.240 48 R C 2.355 178.615 176.300 -0.067 0.000 1.139 48 R CA 2.015 58.065 56.100 -0.084 0.000 0.952 48 R CB -0.824 29.438 30.300 -0.064 0.000 0.854 48 R HN 0.501 nan 8.270 nan 0.000 0.436 49 C N 0.465 119.716 119.300 -0.082 0.000 2.446 49 C HA -0.028 4.430 4.460 -0.003 0.000 0.277 49 C C 2.589 177.535 174.990 -0.073 0.000 1.275 49 C CA 0.419 59.402 59.018 -0.057 0.000 1.727 49 C CB -0.857 26.848 27.740 -0.057 0.000 2.010 49 C HN 0.435 nan 8.230 nan 0.000 0.486 50 L N 1.171 122.333 121.223 -0.102 0.000 2.046 50 L HA -0.226 4.113 4.340 -0.003 0.000 0.208 50 L C 3.023 179.859 176.870 -0.056 0.000 1.077 50 L CA 1.995 56.785 54.840 -0.083 0.000 0.747 50 L CB -0.905 41.094 42.059 -0.099 0.000 0.896 50 L HN 0.533 nan 8.230 nan 0.000 0.432 51 Q N -0.459 119.306 119.800 -0.058 0.000 2.226 51 Q HA -0.150 4.188 4.340 -0.003 0.000 0.204 51 Q C 1.790 177.772 176.000 -0.030 0.000 0.975 51 Q CA 1.942 57.720 55.803 -0.042 0.000 0.866 51 Q CB -0.220 28.491 28.738 -0.045 0.000 0.915 51 Q HN 0.385 nan 8.270 nan 0.000 0.440 52 S N 0.014 115.697 115.700 -0.030 0.000 2.528 52 S HA 0.224 4.693 4.470 -0.003 0.000 0.219 52 S C 1.167 175.759 174.600 -0.014 0.000 0.985 52 S CA 0.344 58.532 58.200 -0.019 0.000 0.914 52 S CB 0.431 63.621 63.200 -0.016 0.000 0.776 52 S HN 0.743 nan 8.310 nan 0.000 0.526 53 G N 2.891 111.680 108.800 -0.017 0.000 2.249 53 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.273 53 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.273 53 G C 0.181 175.079 174.900 -0.004 0.000 1.036 53 G CA 0.670 45.765 45.100 -0.009 0.000 0.824 53 G HN 0.745 nan 8.290 nan 0.000 0.504 54 T N -2.313 112.235 114.554 -0.011 0.000 2.942 54 T HA 0.769 5.117 4.350 -0.003 0.000 0.289 54 T C 0.113 174.803 174.700 -0.016 0.000 1.044 54 T CA -1.129 60.968 62.100 -0.005 0.000 1.023 54 T CB 2.342 71.209 68.868 -0.002 0.000 1.123 54 T HN 0.471 nan 8.240 nan 0.000 0.512 55 L N 1.942 123.162 121.223 -0.006 0.000 2.307 55 L HA 0.478 4.816 4.340 -0.003 0.000 0.282 55 L C 0.173 177.069 176.870 0.044 0.000 1.051 55 L CA -1.155 53.676 54.840 -0.015 0.000 0.804 55 L CB 0.765 42.830 42.059 0.011 0.000 1.197 55 L HN 0.668 nan 8.230 nan 0.000 0.431 56 F N 3.907 123.798 119.950 -0.099 0.000 2.629 56 F HA 0.053 4.578 4.527 -0.003 0.000 0.377 56 F C 0.279 176.081 175.800 0.003 0.000 1.101 56 F CA 0.149 58.119 58.000 -0.051 0.000 1.301 56 F CB 0.201 39.167 39.000 -0.057 0.000 1.062 56 F HN 0.381 nan 8.300 nan 0.000 0.583 57 R N 4.479 124.528 120.500 -0.752 0.000 2.468 57 R HA 0.131 4.469 4.340 -0.003 0.000 0.302 57 R C -1.402 174.337 176.300 -0.934 0.000 1.041 57 R CA -0.987 54.735 56.100 -0.631 0.000 0.899 57 R CB 1.106 31.226 30.300 -0.299 0.000 1.167 57 R HN 0.539 nan 8.270 nan 0.000 0.483 58 D N 2.280 122.184 120.400 -0.826 0.000 2.371 58 D HA -0.007 4.631 4.640 -0.003 0.000 0.256 58 D C 0.546 176.732 176.300 -0.190 0.000 1.193 58 D CA 0.361 54.072 54.000 -0.482 0.000 0.881 58 D CB 1.009 41.821 40.800 0.018 0.000 1.143 58 D HN 0.490 nan 8.370 nan 0.000 0.473 59 E N 2.173 122.310 120.200 -0.104 0.000 2.371 59 E HA -0.025 4.324 4.350 -0.003 0.000 0.194 59 E C 1.429 178.049 176.600 0.033 0.000 1.012 59 E CA 0.269 56.643 56.400 -0.043 0.000 0.860 59 E CB 0.308 29.990 29.700 -0.029 0.000 0.811 59 E HN 0.554 nan 8.360 nan 0.000 0.502 60 A N 0.659 123.546 122.820 0.112 0.000 1.930 60 A HA -0.022 4.296 4.320 -0.003 0.000 0.215 60 A C 0.792 178.554 177.584 0.296 0.000 1.176 60 A CA 0.603 52.752 52.037 0.186 0.000 0.632 60 A CB 0.184 19.325 19.000 0.235 0.000 0.819 60 A HN 0.229 nan 8.150 nan 0.000 0.445 61 F N 1.215 121.202 119.950 0.060 0.000 2.710 61 F HA 0.397 4.922 4.527 -0.003 0.000 0.345 61 F C -2.753 173.021 175.800 -0.043 0.000 1.362 61 F CA -3.293 54.738 58.000 0.051 0.000 1.175 61 F CB 1.476 40.546 39.000 0.116 0.000 1.561 61 F HN -0.021 nan 8.300 nan 0.000 0.593 62 P HA 0.253 nan 4.420 nan 0.000 0.276 62 P C -2.669 174.214 177.300 -0.696 0.000 1.244 62 P CA -1.766 61.117 63.100 -0.361 0.000 0.801 62 P CB 0.439 31.990 31.700 -0.248 0.000 1.006 63 P HA 0.029 nan 4.420 nan 0.000 0.231 63 P C -0.185 176.418 177.300 -1.161 0.000 1.756 63 P CA 0.192 62.311 63.100 -1.634 0.000 0.990 63 P CB -0.402 30.662 31.700 -1.059 0.000 1.973 64 V N -1.909 117.471 119.914 -0.890 0.000 3.074 64 V HA 0.538 4.656 4.120 -0.003 0.000 0.314 64 V C -1.858 174.254 176.094 0.030 0.000 1.117 64 V CA -2.773 59.363 62.300 -0.274 0.000 1.014 64 V CB 1.343 33.059 31.823 -0.178 0.000 1.057 64 V HN -0.210 nan 8.190 nan 0.000 0.438 65 P HA -0.236 nan 4.420 nan 0.000 0.218 65 P C 1.568 178.995 177.300 0.213 0.000 1.154 65 P CA 2.052 65.288 63.100 0.228 0.000 0.872 65 P CB 0.151 31.943 31.700 0.154 0.000 0.790 66 Q N -1.017 118.865 119.800 0.137 0.000 2.230 66 Q HA -0.076 4.262 4.340 -0.003 0.000 0.202 66 Q C 1.889 178.003 176.000 0.190 0.000 0.963 66 Q CA 1.119 57.015 55.803 0.156 0.000 0.866 66 Q CB -0.222 28.580 28.738 0.106 0.000 0.931 66 Q HN 0.151 nan 8.270 nan 0.000 0.452 67 S N 0.370 116.127 115.700 0.095 0.000 2.453 67 S HA -0.032 4.437 4.470 -0.003 0.000 0.231 67 S C 1.734 176.598 174.600 0.441 0.000 1.005 67 S CA 0.554 58.762 58.200 0.014 0.000 0.949 67 S CB 0.027 62.850 63.200 -0.628 0.000 0.774 67 S HN 0.342 nan 8.310 nan 0.000 0.510 68 L N 0.032 121.562 121.223 0.512 0.000 2.049 68 L HA 0.248 4.587 4.340 -0.003 0.000 0.203 68 L C 1.437 178.501 176.870 0.323 0.000 1.074 68 L CA 0.771 55.896 54.840 0.474 0.000 0.749 68 L CB -0.458 41.806 42.059 0.342 0.000 0.907 68 L HN 0.462 nan 8.230 nan 0.000 0.439 69 G N -2.349 106.603 108.800 0.253 0.000 2.335 69 G HA2 0.172 4.130 3.960 -0.003 0.000 0.291 69 G HA3 0.172 4.130 3.960 -0.003 0.000 0.291 69 G C -1.102 173.904 174.900 0.175 0.000 1.261 69 G CA 0.067 45.248 45.100 0.136 0.000 0.871 69 G HN 0.079 nan 8.290 nan 0.000 0.491 70 Y N -2.422 117.949 120.300 0.118 0.000 2.491 70 Y HA 0.628 5.177 4.550 -0.003 0.000 0.276 70 Y C 1.374 177.320 175.900 0.076 0.000 1.041 70 Y CA 0.551 58.708 58.100 0.095 0.000 1.191 70 Y CB 0.303 38.817 38.460 0.090 0.000 1.365 70 Y HN 0.608 nan 8.280 nan 0.000 0.566 71 K N 0.646 120.936 120.400 -0.182 0.000 2.788 71 K HA 0.226 4.545 4.320 -0.003 0.000 0.247 71 K C 1.047 177.591 176.600 -0.094 0.000 1.667 71 K CA 1.088 57.341 56.287 -0.057 0.000 0.923 71 K CB -0.373 32.131 32.500 0.005 0.000 2.066 71 K HN -0.095 nan 8.250 nan 0.000 0.357 72 D N 0.713 121.025 120.400 -0.146 0.000 2.182 72 D HA -0.077 4.561 4.640 -0.003 0.000 0.201 72 D C 0.875 177.120 176.300 -0.090 0.000 0.986 72 D CA 1.215 55.156 54.000 -0.099 0.000 0.847 72 D CB 0.297 41.045 40.800 -0.085 0.000 0.942 72 D HN 0.222 nan 8.370 nan 0.000 0.467 73 L N 0.160 121.314 121.223 -0.116 0.000 3.110 73 L HA 0.321 4.660 4.340 -0.003 0.000 0.266 73 L C 1.063 177.933 176.870 0.001 0.000 1.257 73 L CA -0.551 54.267 54.840 -0.036 0.000 1.038 73 L CB 0.972 43.044 42.059 0.022 0.000 1.395 73 L HN -0.145 nan 8.230 nan 0.000 0.566 74 G N 0.095 108.888 108.800 -0.011 0.000 2.572 74 G HA2 0.241 4.199 3.960 -0.003 0.000 0.261 74 G HA3 0.241 4.199 3.960 -0.003 0.000 0.261 74 G C -1.851 173.094 174.900 0.075 0.000 1.197 74 G CA -0.858 44.277 45.100 0.058 0.000 0.870 74 G HN -0.020 nan 8.290 nan 0.000 0.548 75 P HA -0.088 nan 4.420 nan 0.000 0.219 75 P C 1.183 178.565 177.300 0.138 0.000 1.146 75 P CA 0.850 64.024 63.100 0.123 0.000 0.808 75 P CB 0.212 31.978 31.700 0.111 0.000 0.779 76 N N -1.042 117.721 118.700 0.106 0.000 2.434 76 N HA 0.014 4.752 4.740 -0.003 0.000 0.196 76 N C 0.259 175.816 175.510 0.078 0.000 1.183 76 N CA 0.408 53.523 53.050 0.108 0.000 0.849 76 N CB 0.106 38.640 38.487 0.079 0.000 0.992 76 N HN 0.079 nan 8.380 nan 0.000 0.460 77 S N 0.260 115.974 115.700 0.023 0.000 2.454 77 S HA 0.213 4.681 4.470 -0.003 0.000 0.306 77 S C 1.284 175.645 174.600 -0.399 0.000 1.100 77 S CA -0.729 57.404 58.200 -0.113 0.000 1.087 77 S CB 1.207 64.352 63.200 -0.092 0.000 1.019 77 S HN 0.262 nan 8.310 nan 0.000 0.480 78 S N 4.706 120.011 115.700 -0.658 0.000 2.440 78 S HA -0.122 4.347 4.470 -0.003 0.000 0.238 78 S C 1.443 175.536 174.600 -0.844 0.000 1.010 78 S CA 0.886 58.236 58.200 -1.418 0.000 0.972 78 S CB -0.483 62.270 63.200 -0.745 0.000 0.774 78 S HN 0.822 nan 8.310 nan 0.000 0.501 79 K N 1.148 121.296 120.400 -0.420 0.000 2.281 79 K HA -0.092 4.226 4.320 -0.003 0.000 0.203 79 K C 2.276 178.753 176.600 -0.205 0.000 1.046 79 K CA 1.656 57.795 56.287 -0.247 0.000 0.938 79 K CB -0.527 31.887 32.500 -0.142 0.000 0.737 79 K HN 0.804 nan 8.250 nan 0.000 0.458 80 T N -1.981 112.452 114.554 -0.201 0.000 3.081 80 T HA -0.007 4.342 4.350 -0.003 0.000 0.255 80 T C 0.445 175.188 174.700 0.071 0.000 1.113 80 T CA -0.226 61.847 62.100 -0.045 0.000 1.082 80 T CB -0.121 68.777 68.868 0.051 0.000 0.939 80 T HN -0.115 nan 8.240 nan 0.000 0.506 81 Y N 2.080 122.351 120.300 -0.048 0.000 2.610 81 Y HA 0.440 4.989 4.550 -0.002 0.000 0.332 81 Y C 1.874 177.733 175.900 -0.068 0.000 1.201 81 Y CA -0.168 57.905 58.100 -0.045 0.000 1.465 81 Y CB -0.399 38.039 38.460 -0.038 0.000 1.283 81 Y HN 0.365 nan 8.280 nan 0.000 0.563 82 G N 2.217 111.079 108.800 0.104 0.000 2.179 82 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.260 82 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.260 82 G C 0.068 174.948 174.900 -0.033 0.000 0.977 82 G CA -0.043 45.067 45.100 0.017 0.000 0.641 82 G HN 0.574 nan 8.290 nan 0.000 0.533 83 I N 1.209 121.751 120.570 -0.047 0.000 2.471 83 I HA 0.322 4.490 4.170 -0.003 0.000 0.286 83 I C 0.718 176.790 176.117 -0.075 0.000 1.079 83 I CA 0.244 61.465 61.300 -0.133 0.000 1.398 83 I CB 0.844 38.713 38.000 -0.219 0.000 1.403 83 I HN 0.002 nan 8.210 nan 0.000 0.530 84 K N 5.348 125.695 120.400 -0.088 0.000 2.350 84 K HA 0.465 4.784 4.320 -0.003 0.000 0.241 84 K C -1.269 175.328 176.600 -0.004 0.000 0.994 84 K CA -0.802 55.499 56.287 0.022 0.000 0.839 84 K CB 2.508 35.034 32.500 0.044 0.000 1.244 84 K HN 0.450 nan 8.250 nan 0.000 0.443 85 W N 1.981 123.301 121.300 0.034 0.000 2.376 85 W HA 0.356 5.015 4.660 -0.002 0.000 0.312 85 W C -0.389 176.167 176.519 0.063 0.000 1.060 85 W CA -0.343 57.039 57.345 0.061 0.000 1.221 85 W CB 1.783 31.286 29.460 0.071 0.000 1.281 85 W HN 0.421 nan 8.180 nan 0.000 0.456 86 K N 2.226 122.796 120.400 0.283 0.000 2.477 86 K HA 0.464 4.782 4.320 -0.003 0.000 0.255 86 K C -0.307 176.420 176.600 0.211 0.000 0.952 86 K CA -0.731 55.676 56.287 0.199 0.000 0.826 86 K CB 2.262 34.823 32.500 0.102 0.000 1.331 86 K HN 0.301 nan 8.250 nan 0.000 0.437 87 R N 2.230 122.837 120.500 0.178 0.000 2.410 87 R HA 0.214 4.552 4.340 -0.003 0.000 0.288 87 R C -1.860 174.431 176.300 -0.015 0.000 1.051 87 R CA -1.905 54.299 56.100 0.175 0.000 1.021 87 R CB 0.446 30.905 30.300 0.265 0.000 1.032 87 R HN 0.347 nan 8.270 nan 0.000 0.481 88 P HA -0.207 nan 4.420 nan 0.000 0.216 88 P C 1.084 178.085 177.300 -0.499 0.000 1.150 88 P CA 1.572 64.212 63.100 -0.767 0.000 0.843 88 P CB 0.075 30.671 31.700 -1.840 0.000 0.787 89 T N -3.134 111.240 114.554 -0.299 0.000 2.929 89 T HA -0.118 4.230 4.350 -0.003 0.000 0.271 89 T C 1.538 176.211 174.700 -0.045 0.000 1.085 89 T CA 1.085 63.096 62.100 -0.149 0.000 1.125 89 T CB -0.743 68.114 68.868 -0.019 0.000 0.874 89 T HN 0.280 nan 8.240 nan 0.000 0.494 90 E N 0.693 120.885 120.200 -0.012 0.000 2.230 90 E HA 0.174 4.522 4.350 -0.003 0.000 0.192 90 E C 1.999 178.595 176.600 -0.006 0.000 0.987 90 E CA 0.387 56.797 56.400 0.017 0.000 0.841 90 E CB -0.119 29.613 29.700 0.053 0.000 0.783 90 E HN 0.462 nan 8.360 nan 0.000 0.481 91 L N 0.257 121.457 121.223 -0.038 0.000 2.127 91 L HA 0.082 4.421 4.340 -0.003 0.000 0.203 91 L C 0.824 177.684 176.870 -0.016 0.000 1.080 91 L CA 0.628 55.458 54.840 -0.018 0.000 0.768 91 L CB 0.116 42.175 42.059 0.000 0.000 0.924 91 L HN -0.010 nan 8.230 nan 0.000 0.444 92 L N -1.861 119.333 121.223 -0.048 0.000 2.354 92 L HA 0.301 4.640 4.340 -0.003 0.000 0.264 92 L C 1.127 177.971 176.870 -0.044 0.000 1.008 92 L CA -0.352 54.472 54.840 -0.026 0.000 0.819 92 L CB 1.924 43.989 42.059 0.011 0.000 1.339 92 L HN -0.083 nan 8.230 nan 0.000 0.420 93 S N -0.626 115.064 115.700 -0.017 0.000 2.453 93 S HA -0.059 4.410 4.470 -0.003 0.000 0.231 93 S C 0.742 175.333 174.600 -0.015 0.000 1.005 93 S CA 0.652 58.846 58.200 -0.011 0.000 0.949 93 S CB -0.127 63.076 63.200 0.004 0.000 0.774 93 S HN 0.782 nan 8.310 nan 0.000 0.510 94 N N 1.794 120.486 118.700 -0.014 0.000 2.673 94 N HA 0.260 4.999 4.740 -0.003 0.000 0.265 94 N C -3.255 172.257 175.510 0.005 0.000 1.709 94 N CA -1.010 52.041 53.050 0.002 0.000 0.792 94 N CB 1.400 39.907 38.487 0.033 0.000 1.286 94 N HN 0.236 nan 8.380 nan 0.000 0.506 95 P HA 0.112 nan 4.420 nan 0.000 0.271 95 P C -0.755 176.575 177.300 0.049 0.000 1.218 95 P CA 0.081 63.091 63.100 -0.150 0.000 0.780 95 P CB 1.106 32.283 31.700 -0.871 0.000 0.901 96 Q N 1.126 121.107 119.800 0.302 0.000 2.377 96 Q HA 0.262 4.601 4.340 -0.003 0.000 0.271 96 Q C 0.183 176.634 176.000 0.753 0.000 1.077 96 Q CA -0.680 55.417 55.803 0.489 0.000 0.820 96 Q CB 1.773 30.701 28.738 0.317 0.000 1.347 96 Q HN 0.395 nan 8.270 nan 0.000 0.444 97 F N 1.371 121.690 119.950 0.615 0.000 2.118 97 F HA 0.208 4.734 4.527 -0.002 0.000 0.293 97 F C 0.392 176.464 175.800 0.453 0.000 1.102 97 F CA 0.887 59.208 58.000 0.536 0.000 1.247 97 F CB 0.549 39.743 39.000 0.324 0.000 1.017 97 F HN 0.458 nan 8.300 nan 0.000 0.475 98 I N 1.006 121.778 120.570 0.336 0.000 2.436 98 I HA 0.344 4.513 4.170 -0.003 0.000 0.289 98 I C -1.268 174.959 176.117 0.184 0.000 1.010 98 I CA -0.945 60.447 61.300 0.153 0.000 1.098 98 I CB 2.095 40.062 38.000 -0.054 0.000 1.266 98 I HN -0.209 nan 8.210 nan 0.000 0.434 99 V N 5.241 125.251 119.914 0.160 0.000 2.588 99 V HA 0.461 4.580 4.120 -0.003 0.000 0.304 99 V C -0.560 175.590 176.094 0.093 0.000 1.042 99 V CA -0.328 62.045 62.300 0.122 0.000 0.877 99 V CB 1.656 33.545 31.823 0.110 0.000 0.996 99 V HN 0.868 nan 8.190 nan 0.000 0.425 100 D N 4.306 124.752 120.400 0.077 0.000 2.689 100 D HA -0.117 4.522 4.640 -0.003 0.000 0.237 100 D C 0.580 176.912 176.300 0.054 0.000 1.148 100 D CA 1.938 55.974 54.000 0.060 0.000 0.656 100 D CB -1.238 39.592 40.800 0.049 0.000 1.050 100 D HN 1.938 nan 8.370 nan 0.000 0.426 101 G N -0.744 108.086 108.800 0.050 0.000 2.787 101 G HA2 0.195 4.153 3.960 -0.003 0.000 0.685 101 G HA3 0.195 4.153 3.960 -0.003 0.000 0.685 101 G C 0.007 174.885 174.900 -0.037 0.000 1.437 101 G CA -0.011 45.099 45.100 0.017 0.000 0.872 101 G HN 1.135 nan 8.290 nan 0.000 0.566 102 A N 1.245 123.941 122.820 -0.207 0.000 2.478 102 A HA 0.821 5.139 4.320 -0.003 0.000 0.327 102 A C 0.847 178.345 177.584 -0.143 0.000 1.431 102 A CA 1.019 52.764 52.037 -0.487 0.000 1.014 102 A CB -0.168 17.960 19.000 -1.453 0.000 1.143 102 A HN 2.255 nan 8.150 nan 0.000 0.532 103 T N -1.227 113.415 114.554 0.148 0.000 2.926 103 T HA 0.462 4.811 4.350 -0.003 0.000 0.289 103 T C 1.149 175.943 174.700 0.156 0.000 1.054 103 T CA -0.624 61.537 62.100 0.102 0.000 1.015 103 T CB 1.203 70.099 68.868 0.048 0.000 1.167 103 T HN 0.653 nan 8.240 nan 0.000 0.526 104 R N 0.013 120.547 120.500 0.057 0.000 2.200 104 R HA -0.095 4.243 4.340 -0.003 0.000 0.234 104 R C 1.756 178.044 176.300 -0.020 0.000 1.127 104 R CA 1.871 57.976 56.100 0.009 0.000 0.989 104 R CB -1.541 28.727 30.300 -0.054 0.000 0.869 104 R HN 0.798 nan 8.270 nan 0.000 0.459 105 T N -1.539 113.013 114.554 -0.004 0.000 3.051 105 T HA -0.051 4.297 4.350 -0.003 0.000 0.269 105 T C 0.832 175.503 174.700 -0.048 0.000 1.127 105 T CA 1.027 63.114 62.100 -0.023 0.000 1.107 105 T CB -0.064 68.801 68.868 -0.005 0.000 0.898 105 T HN 0.231 nan 8.240 nan 0.000 0.517 106 D N 0.929 121.311 120.400 -0.030 0.000 2.339 106 D HA 0.149 4.787 4.640 -0.003 0.000 0.217 106 D C 0.179 176.292 176.300 -0.311 0.000 1.050 106 D CA 0.087 54.004 54.000 -0.137 0.000 0.856 106 D CB 0.228 41.025 40.800 -0.005 0.000 0.922 106 D HN 0.430 nan 8.370 nan 0.000 0.518 107 I N 1.981 122.410 120.570 -0.235 0.000 2.361 107 I HA 0.152 4.321 4.170 -0.003 0.000 0.282 107 I C -0.338 175.627 176.117 -0.253 0.000 1.075 107 I CA -0.563 60.571 61.300 -0.277 0.000 1.205 107 I CB 0.252 38.121 38.000 -0.218 0.000 1.406 107 I HN -0.165 nan 8.210 nan 0.000 0.481 108 C N 5.143 124.218 119.300 -0.376 0.000 2.293 108 C HA 0.328 4.786 4.460 -0.003 0.000 0.323 108 C C 0.781 175.543 174.990 -0.380 0.000 1.240 108 C CA -0.860 57.913 59.018 -0.408 0.000 1.497 108 C CB 0.787 28.123 27.740 -0.674 0.000 2.171 108 C HN 0.666 nan 8.230 nan 0.000 0.465 109 Q N 1.645 121.393 119.800 -0.087 0.000 2.304 109 Q HA 0.377 4.716 4.340 -0.003 0.000 0.301 109 Q C 0.691 176.716 176.000 0.043 0.000 1.063 109 Q CA 0.637 56.459 55.803 0.032 0.000 0.947 109 Q CB 0.676 29.555 28.738 0.235 0.000 1.201 109 Q HN 0.957 nan 8.270 nan 0.000 0.389 110 G N 1.281 110.142 108.800 0.103 0.000 2.857 110 G HA2 0.522 4.481 3.960 -0.003 0.000 0.217 110 G HA3 0.522 4.481 3.960 -0.003 0.000 0.217 110 G C -0.893 174.054 174.900 0.079 0.000 1.357 110 G CA -0.189 44.975 45.100 0.107 0.000 1.033 110 G HN 0.746 nan 8.290 nan 0.000 0.571 111 A N -0.378 122.462 122.820 0.032 0.000 3.077 111 A HA 0.561 4.880 4.320 -0.003 0.000 0.255 111 A C -0.413 177.303 177.584 0.220 0.000 1.728 111 A CA 0.204 52.256 52.037 0.026 0.000 1.383 111 A CB -1.009 17.919 19.000 -0.120 0.000 1.097 111 A HN 0.676 nan 8.150 nan 0.000 0.634 112 L N -0.798 120.561 121.223 0.227 0.000 2.506 112 L HA 0.670 5.008 4.340 -0.003 0.000 0.257 112 L C 0.463 177.425 176.870 0.153 0.000 0.964 112 L CA 0.039 55.000 54.840 0.202 0.000 0.836 112 L CB 1.880 44.045 42.059 0.176 0.000 1.384 112 L HN 0.192 nan 8.230 nan 0.000 0.410 113 G N 1.025 109.908 108.800 0.139 0.000 3.574 113 G HA2 0.221 4.179 3.960 -0.003 0.000 0.262 113 G HA3 0.221 4.179 3.960 -0.003 0.000 0.262 113 G C -0.275 174.727 174.900 0.170 0.000 1.231 113 G CA 0.286 45.483 45.100 0.162 0.000 1.608 113 G HN 0.670 nan 8.290 nan 0.000 0.628 114 D N -0.370 120.105 120.400 0.125 0.000 2.894 114 D HA -0.015 4.624 4.640 -0.003 0.000 0.273 114 D C 1.834 178.128 176.300 -0.010 0.000 1.328 114 D CA -0.481 53.551 54.000 0.054 0.000 0.845 114 D CB -0.782 40.012 40.800 -0.010 0.000 1.072 114 D HN 0.222 nan 8.370 nan 0.000 0.484 115 C N -2.175 117.161 119.300 0.060 0.000 2.429 115 C HA -0.055 4.404 4.460 -0.003 0.000 0.277 115 C C 2.369 177.261 174.990 -0.162 0.000 1.262 115 C CA 0.210 59.204 59.018 -0.039 0.000 1.733 115 C CB -1.854 25.880 27.740 -0.010 0.000 2.010 115 C HN 0.635 nan 8.230 nan 0.000 0.483 116 W N 1.892 123.041 121.300 -0.252 0.000 2.355 116 W HA -0.078 4.581 4.660 -0.003 0.000 0.309 116 W C 2.298 178.515 176.519 -0.502 0.000 1.206 116 W CA 1.658 58.798 57.345 -0.342 0.000 1.284 116 W CB -0.605 28.685 29.460 -0.282 0.000 1.145 116 W HN 0.337 nan 8.180 nan 0.000 0.502 117 L N 0.420 121.246 121.223 -0.662 0.000 2.046 117 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 117 L C 2.155 178.518 176.870 -0.845 0.000 1.077 117 L CA 1.845 56.084 54.840 -1.000 0.000 0.747 117 L CB -1.216 40.463 42.059 -0.633 0.000 0.896 117 L HN 0.027 nan 8.230 nan 0.000 0.432 118 L N -0.105 120.800 121.223 -0.531 0.000 2.093 118 L HA -0.045 4.293 4.340 -0.003 0.000 0.208 118 L C 2.669 179.276 176.870 -0.437 0.000 1.085 118 L CA 1.830 56.429 54.840 -0.401 0.000 0.755 118 L CB -1.726 40.185 42.059 -0.247 0.000 0.904 118 L HN 0.381 nan 8.230 nan 0.000 0.435 119 A N -0.834 121.679 122.820 -0.512 0.000 1.898 119 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 119 A C 2.502 179.736 177.584 -0.584 0.000 1.181 119 A CA 1.500 53.247 52.037 -0.484 0.000 0.620 119 A CB -0.773 17.962 19.000 -0.443 0.000 0.819 119 A HN 0.364 nan 8.150 nan 0.000 0.442 120 A N 0.104 122.355 122.820 -0.949 0.000 1.908 120 A HA -0.126 4.193 4.320 -0.003 0.000 0.218 120 A C 2.108 179.266 177.584 -0.710 0.000 1.181 120 A CA 1.650 53.014 52.037 -1.123 0.000 0.627 120 A CB -0.627 17.042 19.000 -2.219 0.000 0.818 120 A HN 0.504 nan 8.150 nan 0.000 0.445 121 I N -0.451 119.769 120.570 -0.583 0.000 2.315 121 I HA -0.230 3.938 4.170 -0.003 0.000 0.248 121 I C 2.934 179.001 176.117 -0.084 0.000 1.117 121 I CA 0.886 62.082 61.300 -0.173 0.000 1.404 121 I CB -0.315 37.607 38.000 -0.131 0.000 1.071 121 I HN 0.359 nan 8.210 nan 0.000 0.419 122 A N 0.222 122.937 122.820 -0.174 0.000 1.902 122 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 122 A C 2.487 180.004 177.584 -0.111 0.000 1.181 122 A CA 2.146 54.112 52.037 -0.118 0.000 0.623 122 A CB -0.696 18.203 19.000 -0.169 0.000 0.818 122 A HN 0.377 nan 8.150 nan 0.000 0.443 123 S N -0.457 115.144 115.700 -0.166 0.000 2.382 123 S HA -0.143 4.325 4.470 -0.003 0.000 0.228 123 S C 1.856 176.422 174.600 -0.058 0.000 1.027 123 S CA 1.314 59.433 58.200 -0.134 0.000 0.991 123 S CB -0.500 62.595 63.200 -0.175 0.000 0.823 123 S HN 0.536 nan 8.310 nan 0.000 0.469 124 L N 1.862 123.080 121.223 -0.008 0.000 2.043 124 L HA -0.183 4.155 4.340 -0.003 0.000 0.212 124 L C 2.618 179.509 176.870 0.036 0.000 1.075 124 L CA 1.897 56.784 54.840 0.078 0.000 0.752 124 L CB -0.871 41.305 42.059 0.194 0.000 0.891 124 L HN 0.508 nan 8.230 nan 0.000 0.432 125 T N -2.960 111.607 114.554 0.020 0.000 2.977 125 T HA -0.156 4.192 4.350 -0.003 0.000 0.271 125 T C 1.717 176.400 174.700 -0.029 0.000 1.105 125 T CA 1.236 63.329 62.100 -0.010 0.000 1.116 125 T CB -0.506 68.376 68.868 0.023 0.000 0.878 125 T HN 0.422 nan 8.240 nan 0.000 0.509 126 L N 0.452 121.657 121.223 -0.030 0.000 2.270 126 L HA 0.238 4.576 4.340 -0.003 0.000 0.210 126 L C 1.507 178.361 176.870 -0.026 0.000 1.104 126 L CA 0.361 55.178 54.840 -0.039 0.000 0.804 126 L CB -0.326 41.696 42.059 -0.062 0.000 0.937 126 L HN 0.347 nan 8.230 nan 0.000 0.450 127 N N 0.331 119.023 118.700 -0.014 0.000 2.482 127 N HA -0.039 4.700 4.740 -0.003 0.000 0.242 127 N C 0.331 175.846 175.510 0.009 0.000 1.100 127 N CA -0.198 52.850 53.050 -0.003 0.000 0.946 127 N CB 0.694 39.185 38.487 0.007 0.000 1.227 127 N HN 0.004 nan 8.380 nan 0.000 0.508 128 D N 1.614 122.025 120.400 0.019 0.000 2.123 128 D HA -0.142 4.496 4.640 -0.003 0.000 0.196 128 D C 1.388 177.766 176.300 0.130 0.000 0.992 128 D CA 1.420 55.468 54.000 0.081 0.000 0.833 128 D CB 0.288 41.126 40.800 0.062 0.000 0.954 128 D HN 0.503 nan 8.370 nan 0.000 0.455 129 T N 0.356 114.930 114.554 0.033 0.000 2.595 129 T HA -0.137 4.211 4.350 -0.003 0.000 0.264 129 T C 2.022 176.718 174.700 -0.005 0.000 1.058 129 T CA 0.546 62.645 62.100 -0.002 0.000 1.166 129 T CB -0.521 68.326 68.868 -0.035 0.000 0.863 129 T HN 0.130 nan 8.240 nan 0.000 0.415 130 L N 0.557 121.773 121.223 -0.012 0.000 2.043 130 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 130 L C 2.475 179.341 176.870 -0.006 0.000 1.075 130 L CA 1.389 56.219 54.840 -0.017 0.000 0.752 130 L CB -0.434 41.649 42.059 0.041 0.000 0.891 130 L HN 0.276 nan 8.230 nan 0.000 0.432 131 L N -0.618 120.607 121.223 0.002 0.000 1.989 131 L HA -0.289 4.050 4.340 -0.003 0.000 0.211 131 L C 2.561 179.385 176.870 -0.078 0.000 1.071 131 L CA 1.905 56.711 54.840 -0.056 0.000 0.749 131 L CB -0.835 41.139 42.059 -0.142 0.000 0.890 131 L HN 0.296 nan 8.230 nan 0.000 0.431 132 H N -0.786 118.259 119.070 -0.042 0.000 2.495 132 H HA -0.089 4.465 4.556 -0.003 0.000 0.287 132 H C 2.275 177.581 175.328 -0.037 0.000 1.033 132 H CA 1.314 57.340 56.048 -0.036 0.000 1.307 132 H CB 0.123 29.776 29.762 -0.181 0.000 1.401 132 H HN 0.437 nan 8.280 nan 0.000 0.555 133 R N 0.925 121.416 120.500 -0.016 0.000 2.062 133 R HA -0.060 4.279 4.340 -0.003 0.000 0.229 133 R C 2.021 178.251 176.300 -0.117 0.000 1.128 133 R CA 1.190 57.199 56.100 -0.151 0.000 0.960 133 R CB -0.345 29.736 30.300 -0.364 0.000 0.855 133 R HN -0.040 nan 8.270 nan 0.000 0.432 134 V N 0.716 120.607 119.914 -0.038 0.000 2.379 134 V HA -0.036 4.082 4.120 -0.003 0.000 0.245 134 V C 0.793 177.014 176.094 0.212 0.000 1.044 134 V CA 1.046 63.420 62.300 0.124 0.000 1.036 134 V CB 0.349 32.299 31.823 0.212 0.000 0.664 134 V HN 0.134 nan 8.190 nan 0.000 0.453 135 V N 2.420 122.420 119.914 0.143 0.000 2.257 135 V HA 0.317 4.436 4.120 -0.003 0.000 0.269 135 V C -2.620 173.510 176.094 0.059 0.000 1.040 135 V CA -1.826 60.582 62.300 0.180 0.000 0.813 135 V CB 0.676 32.461 31.823 -0.064 0.000 1.065 135 V HN 0.330 nan 8.190 nan 0.000 0.457 136 P HA 0.136 nan 4.420 nan 0.000 0.266 136 P C 0.018 177.343 177.300 0.041 0.000 1.215 136 P CA 0.346 63.402 63.100 -0.074 0.000 0.763 136 P CB 0.153 31.591 31.700 -0.436 0.000 0.806 137 H N 1.738 120.834 119.070 0.044 0.000 2.547 137 H HA 0.324 4.878 4.556 -0.003 0.000 0.362 137 H C 1.488 176.860 175.328 0.074 0.000 1.181 137 H CA 0.540 56.657 56.048 0.114 0.000 1.376 137 H CB 0.974 30.812 29.762 0.127 0.000 1.488 137 H HN 0.708 nan 8.280 nan 0.000 0.583 138 G N 1.166 110.082 108.800 0.194 0.000 2.284 138 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.216 138 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.216 138 G C 0.147 175.055 174.900 0.013 0.000 1.009 138 G CA -0.345 44.816 45.100 0.103 0.000 0.625 138 G HN 0.597 nan 8.290 nan 0.000 0.501 139 Q N 0.858 120.579 119.800 -0.130 0.000 2.349 139 Q HA 0.486 4.825 4.340 -0.003 0.000 0.287 139 Q C 0.069 175.944 176.000 -0.209 0.000 1.044 139 Q CA 1.161 56.752 55.803 -0.353 0.000 0.918 139 Q CB 1.304 29.535 28.738 -0.844 0.000 1.242 139 Q HN 0.405 nan 8.270 nan 0.000 0.405 140 S N 0.385 116.011 115.700 -0.124 0.000 2.579 140 S HA 0.482 4.951 4.470 -0.003 0.000 0.272 140 S C -0.837 173.772 174.600 0.015 0.000 1.141 140 S CA -0.722 57.514 58.200 0.060 0.000 0.843 140 S CB 0.704 63.959 63.200 0.092 0.000 1.122 140 S HN 0.535 nan 8.310 nan 0.000 0.468 141 F N 1.466 121.543 119.950 0.212 0.000 2.727 141 F HA 0.299 4.824 4.527 -0.003 0.000 0.302 141 F C 1.783 177.460 175.800 -0.204 0.000 1.097 141 F CA -0.054 57.874 58.000 -0.120 0.000 1.330 141 F CB 0.465 39.355 39.000 -0.184 0.000 1.084 141 F HN 0.450 nan 8.300 nan 0.000 0.578 142 Q N -0.347 119.534 119.800 0.135 0.000 2.596 142 Q HA 0.168 4.506 4.340 -0.003 0.000 0.190 142 Q C 0.134 176.205 176.000 0.118 0.000 0.905 142 Q CA 0.342 56.210 55.803 0.109 0.000 0.846 142 Q CB -0.123 28.680 28.738 0.109 0.000 1.117 142 Q HN -0.057 nan 8.270 nan 0.000 0.630 143 N N 0.792 119.549 118.700 0.095 0.000 2.405 143 N HA 0.388 5.126 4.740 -0.003 0.000 0.260 143 N C -0.054 175.485 175.510 0.047 0.000 1.152 143 N CA 1.023 54.114 53.050 0.068 0.000 0.948 143 N CB 0.872 39.391 38.487 0.053 0.000 1.111 143 N HN 0.596 nan 8.380 nan 0.000 0.485 144 G N 1.546 110.371 108.800 0.041 0.000 2.137 144 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.237 144 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.237 144 G C -0.254 174.626 174.900 -0.032 0.000 1.002 144 G CA -0.194 44.898 45.100 -0.014 0.000 0.702 144 G HN 0.634 nan 8.290 nan 0.000 0.515 145 Y N 0.428 120.671 120.300 -0.096 0.000 2.465 145 Y HA 0.443 4.991 4.550 -0.003 0.000 0.331 145 Y C 0.710 176.554 175.900 -0.094 0.000 1.102 145 Y CA 0.008 58.033 58.100 -0.124 0.000 1.358 145 Y CB 1.006 39.462 38.460 -0.006 0.000 1.213 145 Y HN 0.625 nan 8.280 nan 0.000 0.525 146 A N 4.472 126.873 122.820 -0.699 0.000 2.568 146 A HA 0.468 4.786 4.320 -0.003 0.000 0.287 146 A C 1.103 178.325 177.584 -0.603 0.000 0.967 146 A CA 0.018 51.710 52.037 -0.575 0.000 1.004 146 A CB -0.841 17.962 19.000 -0.328 0.000 1.233 146 A HN 1.734 nan 8.150 nan 0.000 0.513 147 G N -0.077 108.056 108.800 -1.113 0.000 2.179 147 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.257 147 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.257 147 G C 0.088 175.028 174.900 0.068 0.000 1.010 147 G CA 0.783 45.668 45.100 -0.358 0.000 0.736 147 G HN 1.226 nan 8.290 nan 0.000 0.513 148 I N -1.236 119.214 120.570 -0.200 0.000 2.647 148 I HA 0.855 5.023 4.170 -0.003 0.000 0.295 148 I C -1.003 174.905 176.117 -0.348 0.000 1.078 148 I CA -1.577 59.670 61.300 -0.088 0.000 1.048 148 I CB 1.483 39.233 38.000 -0.418 0.000 1.239 148 I HN -0.074 nan 8.210 nan 0.000 0.421 149 F N 4.240 124.254 119.950 0.107 0.000 2.645 149 F HA 0.530 5.055 4.527 -0.002 0.000 0.310 149 F C -0.631 175.094 175.800 -0.125 0.000 1.102 149 F CA -0.458 57.502 58.000 -0.066 0.000 0.952 149 F CB 1.857 40.811 39.000 -0.076 0.000 1.326 149 F HN 0.575 nan 8.300 nan 0.000 0.456 150 H N -1.043 117.680 119.070 -0.579 0.000 2.980 150 H HA 0.850 5.405 4.556 -0.003 0.000 0.367 150 H C -2.107 172.676 175.328 -0.908 0.000 1.206 150 H CA -1.150 54.563 56.048 -0.557 0.000 1.126 150 H CB 2.253 31.680 29.762 -0.558 0.000 1.838 150 H HN 0.379 nan 8.280 nan 0.000 0.552 151 F N -0.121 119.766 119.950 -0.106 0.000 2.626 151 F HA 0.337 4.863 4.527 -0.002 0.000 0.311 151 F C -0.679 175.105 175.800 -0.026 0.000 1.088 151 F CA -0.929 57.004 58.000 -0.111 0.000 0.949 151 F CB 2.716 41.707 39.000 -0.015 0.000 1.322 151 F HN 0.533 nan 8.300 nan 0.000 0.461 152 Q N 2.978 122.898 119.800 0.199 0.000 2.290 152 Q HA 0.680 5.019 4.340 -0.003 0.000 0.259 152 Q C -1.284 174.955 176.000 0.397 0.000 0.941 152 Q CA -0.582 55.378 55.803 0.263 0.000 0.912 152 Q CB 2.587 31.438 28.738 0.187 0.000 1.244 152 Q HN 0.552 nan 8.270 nan 0.000 0.441 153 L N 0.958 122.373 121.223 0.320 0.000 2.381 153 L HA 0.455 4.793 4.340 -0.003 0.000 0.268 153 L C -0.441 176.421 176.870 -0.014 0.000 0.997 153 L CA -0.968 53.951 54.840 0.132 0.000 0.818 153 L CB 2.071 43.987 42.059 -0.239 0.000 1.310 153 L HN 0.599 nan 8.230 nan 0.000 0.416 154 W N 4.378 125.313 121.300 -0.609 0.000 2.605 154 W HA 0.135 4.793 4.660 -0.003 0.000 0.327 154 W C -0.989 175.294 176.519 -0.394 0.000 1.332 154 W CA 0.092 56.931 57.345 -0.844 0.000 1.403 154 W CB 0.884 29.728 29.460 -1.027 0.000 1.452 154 W HN 0.535 nan 8.180 nan 0.000 0.503 155 Q N 6.074 125.455 119.800 -0.699 0.000 2.292 155 Q HA 0.145 4.484 4.340 -0.003 0.000 0.270 155 Q C -0.326 175.416 176.000 -0.430 0.000 1.024 155 Q CA -1.026 54.519 55.803 -0.431 0.000 0.768 155 Q CB 1.456 30.137 28.738 -0.096 0.000 1.250 155 Q HN 0.504 nan 8.270 nan 0.000 0.447 156 F N 1.290 121.000 119.950 -0.400 0.000 2.943 156 F HA -0.274 4.251 4.527 -0.003 0.000 0.258 156 F C 1.269 176.810 175.800 -0.431 0.000 0.995 156 F CA 1.219 59.043 58.000 -0.294 0.000 0.896 156 F CB -1.734 37.167 39.000 -0.166 0.000 0.821 156 F HN 0.952 nan 8.300 nan 0.000 0.828 157 G N 0.094 108.542 108.800 -0.587 0.000 2.179 157 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.257 157 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.257 157 G C -0.054 174.286 174.900 -0.933 0.000 1.010 157 G CA 0.528 45.294 45.100 -0.557 0.000 0.736 157 G HN 0.945 nan 8.290 nan 0.000 0.513 158 E N -2.230 117.107 120.200 -1.438 0.000 2.407 158 E HA 0.493 4.841 4.350 -0.003 0.000 0.279 158 E C -1.040 175.086 176.600 -0.789 0.000 1.012 158 E CA -1.513 54.350 56.400 -0.895 0.000 0.800 158 E CB 0.696 30.221 29.700 -0.292 0.000 1.276 158 E HN 0.183 nan 8.360 nan 0.000 0.452 159 W N 2.228 123.448 121.300 -0.134 0.000 2.388 159 W HA 0.404 5.063 4.660 -0.003 0.000 0.308 159 W C -0.114 176.412 176.519 0.012 0.000 1.263 159 W CA -0.502 56.873 57.345 0.049 0.000 1.286 159 W CB 1.399 30.964 29.460 0.176 0.000 1.294 159 W HN 0.412 nan 8.180 nan 0.000 0.493 160 V N 1.065 121.110 119.914 0.219 0.000 2.513 160 V HA 0.437 4.555 4.120 -0.003 0.000 0.299 160 V C -0.620 175.591 176.094 0.194 0.000 1.035 160 V CA -1.041 61.363 62.300 0.173 0.000 0.889 160 V CB 1.736 33.635 31.823 0.127 0.000 0.988 160 V HN 0.436 nan 8.190 nan 0.000 0.440 161 D N 3.335 123.848 120.400 0.188 0.000 2.325 161 D HA 0.493 5.132 4.640 -0.003 0.000 0.251 161 D C -0.451 175.963 176.300 0.190 0.000 1.196 161 D CA 0.157 54.272 54.000 0.192 0.000 0.866 161 D CB 1.378 42.288 40.800 0.184 0.000 1.101 161 D HN 0.628 nan 8.370 nan 0.000 0.476 162 V N 4.853 124.868 119.914 0.168 0.000 2.459 162 V HA 0.400 4.518 4.120 -0.003 0.000 0.295 162 V C 0.152 176.377 176.094 0.220 0.000 1.029 162 V CA -0.872 61.519 62.300 0.152 0.000 0.874 162 V CB 1.513 33.319 31.823 -0.029 0.000 0.985 162 V HN 0.483 nan 8.190 nan 0.000 0.438 163 V N 4.278 124.340 119.914 0.247 0.000 2.732 163 V HA 0.968 5.086 4.120 -0.003 0.000 0.310 163 V C -0.333 175.973 176.094 0.354 0.000 1.053 163 V CA -0.550 61.907 62.300 0.261 0.000 0.957 163 V CB 1.804 33.716 31.823 0.148 0.000 1.018 163 V HN 0.922 nan 8.190 nan 0.000 0.452 164 V N 0.767 120.938 119.914 0.428 0.000 3.007 164 V HA 0.747 4.866 4.120 -0.003 0.000 0.311 164 V C -0.626 175.855 176.094 0.646 0.000 1.120 164 V CA -0.555 62.067 62.300 0.536 0.000 0.980 164 V CB 1.544 33.675 31.823 0.512 0.000 1.033 164 V HN 1.180 nan 8.190 nan 0.000 0.429 165 D N 0.952 121.758 120.400 0.676 0.000 2.377 165 D HA 0.282 4.920 4.640 -0.003 0.000 0.245 165 D C 0.309 176.946 176.300 0.562 0.000 1.196 165 D CA 0.015 54.385 54.000 0.616 0.000 0.962 165 D CB 0.715 41.726 40.800 0.352 0.000 1.127 165 D HN 0.771 nan 8.370 nan 0.000 0.471 166 D N -0.011 120.731 120.400 0.571 0.000 2.336 166 D HA 0.032 4.670 4.640 -0.003 0.000 0.228 166 D C 0.112 176.695 176.300 0.471 0.000 1.120 166 D CA -0.412 53.931 54.000 0.573 0.000 0.839 166 D CB -0.635 40.615 40.800 0.749 0.000 0.932 166 D HN 0.306 nan 8.370 nan 0.000 0.509 167 L N 0.635 122.123 121.223 0.442 0.000 2.418 167 L HA 0.239 4.577 4.340 -0.003 0.000 0.274 167 L C 0.036 177.355 176.870 0.748 0.000 1.135 167 L CA 0.033 55.170 54.840 0.494 0.000 0.870 167 L CB 0.508 42.764 42.059 0.328 0.000 1.154 167 L HN -0.053 nan 8.230 nan 0.000 0.462 168 L N 5.751 127.337 121.223 0.606 0.000 2.381 168 L HA 0.521 4.859 4.340 -0.003 0.000 0.268 168 L C -2.350 174.461 176.870 -0.097 0.000 0.997 168 L CA -2.075 52.990 54.840 0.374 0.000 0.818 168 L CB 2.337 44.582 42.059 0.310 0.000 1.310 168 L HN 0.319 nan 8.230 nan 0.000 0.416 169 P HA 0.135 nan 4.420 nan 0.000 0.267 169 P C -1.079 175.961 177.300 -0.432 0.000 1.209 169 P CA 0.158 62.786 63.100 -0.786 0.000 0.763 169 P CB 0.365 31.557 31.700 -0.846 0.000 0.816 170 I N 3.362 123.724 120.570 -0.346 0.000 2.608 170 I HA 0.468 4.636 4.170 -0.003 0.000 0.295 170 I C 0.096 176.075 176.117 -0.230 0.000 1.049 170 I CA -0.682 60.484 61.300 -0.224 0.000 1.063 170 I CB 2.006 39.943 38.000 -0.105 0.000 1.248 170 I HN 0.291 nan 8.210 nan 0.000 0.424 171 K N 4.995 125.263 120.400 -0.219 0.000 2.535 171 K HA 0.258 4.577 4.320 -0.003 0.000 0.250 171 K C -0.991 175.520 176.600 -0.148 0.000 0.948 171 K CA -0.300 55.877 56.287 -0.183 0.000 0.796 171 K CB 1.245 33.609 32.500 -0.227 0.000 1.216 171 K HN 0.616 nan 8.250 nan 0.000 0.432 172 D N 2.973 123.310 120.400 -0.106 0.000 2.837 172 D HA -0.194 4.445 4.640 -0.003 0.000 0.230 172 D C 0.607 176.856 176.300 -0.086 0.000 1.152 172 D CA 1.788 55.735 54.000 -0.088 0.000 0.736 172 D CB -1.058 39.685 40.800 -0.094 0.000 1.084 172 D HN 1.119 nan 8.370 nan 0.000 0.429 173 G N -1.129 107.623 108.800 -0.079 0.000 2.179 173 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.260 173 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.260 173 G C 0.261 175.116 174.900 -0.075 0.000 0.977 173 G CA 0.810 45.872 45.100 -0.063 0.000 0.641 173 G HN 0.369 nan 8.290 nan 0.000 0.533 174 K N -0.207 120.123 120.400 -0.117 0.000 2.340 174 K HA 0.632 4.951 4.320 -0.003 0.000 0.244 174 K C 0.687 177.184 176.600 -0.172 0.000 0.973 174 K CA -1.071 55.127 56.287 -0.148 0.000 0.828 174 K CB 1.664 34.039 32.500 -0.207 0.000 1.226 174 K HN 0.164 nan 8.250 nan 0.000 0.437 175 L N 1.542 122.672 121.223 -0.156 0.000 2.543 175 L HA -0.072 4.266 4.340 -0.003 0.000 0.285 175 L C 1.600 178.294 176.870 -0.294 0.000 1.236 175 L CA -0.171 54.571 54.840 -0.165 0.000 0.871 175 L CB 0.137 42.164 42.059 -0.054 0.000 1.121 175 L HN 0.365 nan 8.230 nan 0.000 0.501 176 V N 2.504 122.139 119.914 -0.464 0.000 2.649 176 V HA -0.082 4.037 4.120 -0.003 0.000 0.248 176 V C 0.818 176.490 176.094 -0.703 0.000 1.054 176 V CA 1.197 63.054 62.300 -0.738 0.000 1.073 176 V CB -0.431 30.651 31.823 -1.234 0.000 0.699 176 V HN 0.490 nan 8.190 nan 0.000 0.463 177 F N -1.418 118.442 119.950 -0.151 0.000 2.808 177 F HA 0.489 5.014 4.527 -0.003 0.000 0.257 177 F C 0.499 176.313 175.800 0.024 0.000 1.286 177 F CA -1.126 56.821 58.000 -0.089 0.000 0.999 177 F CB -0.371 38.529 39.000 -0.166 0.000 2.005 177 F HN -0.355 nan 8.300 nan 0.000 0.528 178 V N 2.414 122.464 119.914 0.227 0.000 2.694 178 V HA 0.135 4.254 4.120 -0.003 0.000 0.306 178 V C -0.231 175.877 176.094 0.023 0.000 1.054 178 V CA 0.169 62.487 62.300 0.031 0.000 1.161 178 V CB -0.344 31.430 31.823 -0.083 0.000 0.916 178 V HN 0.717 nan 8.190 nan 0.000 0.490 179 H N 3.226 122.210 119.070 -0.144 0.000 2.908 179 H HA 0.616 5.170 4.556 -0.003 0.000 0.350 179 H C -0.563 174.614 175.328 -0.251 0.000 1.217 179 H CA -0.736 55.184 56.048 -0.213 0.000 1.168 179 H CB 1.583 31.233 29.762 -0.188 0.000 1.891 179 H HN 0.548 nan 8.280 nan 0.000 0.566 180 S N -1.112 114.442 115.700 -0.243 0.000 2.651 180 S HA 0.511 4.979 4.470 -0.003 0.000 0.291 180 S C 1.269 175.797 174.600 -0.120 0.000 1.141 180 S CA -0.027 58.018 58.200 -0.258 0.000 1.027 180 S CB 1.048 64.083 63.200 -0.277 0.000 1.043 180 S HN 0.815 nan 8.310 nan 0.000 0.530 181 A N 1.912 124.672 122.820 -0.100 0.000 2.024 181 A HA 0.027 4.346 4.320 -0.003 0.000 0.220 181 A C 0.917 178.480 177.584 -0.035 0.000 1.164 181 A CA 1.303 53.319 52.037 -0.036 0.000 0.643 181 A CB -0.616 18.367 19.000 -0.029 0.000 0.806 181 A HN 0.767 nan 8.150 nan 0.000 0.451 182 E N 0.353 120.517 120.200 -0.060 0.000 2.129 182 E HA 0.431 4.779 4.350 -0.003 0.000 0.283 182 E C 1.184 177.707 176.600 -0.128 0.000 1.080 182 E CA 0.166 56.528 56.400 -0.064 0.000 0.867 182 E CB 0.603 30.282 29.700 -0.036 0.000 1.056 182 E HN 0.153 nan 8.360 nan 0.000 0.404 183 G N 4.048 112.785 108.800 -0.105 0.000 2.470 183 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.220 183 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.220 183 G C 0.860 175.620 174.900 -0.235 0.000 1.121 183 G CA 0.851 45.863 45.100 -0.147 0.000 0.766 183 G HN 0.715 nan 8.290 nan 0.000 0.553 184 N N -1.295 117.299 118.700 -0.176 0.000 2.282 184 N HA 0.197 4.936 4.740 -0.003 0.000 0.240 184 N C -0.037 175.407 175.510 -0.110 0.000 1.182 184 N CA -0.366 52.636 53.050 -0.080 0.000 0.874 184 N CB 0.465 39.004 38.487 0.086 0.000 1.126 184 N HN 0.260 nan 8.380 nan 0.000 0.516 185 E N 0.137 120.105 120.200 -0.387 0.000 2.179 185 E HA 0.225 4.573 4.350 -0.003 0.000 0.275 185 E C -0.912 175.364 176.600 -0.541 0.000 0.945 185 E CA -0.727 55.547 56.400 -0.209 0.000 0.792 185 E CB 0.758 30.410 29.700 -0.080 0.000 1.125 185 E HN 0.295 nan 8.360 nan 0.000 0.397 186 F N 2.920 122.900 119.950 0.051 0.000 2.831 186 F HA 0.100 4.625 4.527 -0.003 0.000 0.334 186 F C 1.473 177.245 175.800 -0.047 0.000 1.071 186 F CA -0.778 57.247 58.000 0.041 0.000 1.172 186 F CB 0.101 39.221 39.000 0.199 0.000 1.054 186 F HN 0.650 nan 8.300 nan 0.000 0.572 187 W N 1.312 122.495 121.300 -0.196 0.000 2.325 187 W HA -0.233 4.425 4.660 -0.002 0.000 0.299 187 W C 1.777 178.186 176.519 -0.184 0.000 1.215 187 W CA 1.668 58.691 57.345 -0.538 0.000 1.244 187 W CB -1.526 27.227 29.460 -1.179 0.000 1.140 187 W HN 0.175 nan 8.180 nan 0.000 0.523 188 S N 1.392 116.405 115.700 -1.145 0.000 2.395 188 S HA 0.137 4.606 4.470 -0.003 0.000 0.225 188 S C 2.253 176.584 174.600 -0.447 0.000 1.027 188 S CA 1.105 58.621 58.200 -1.140 0.000 0.965 188 S CB -0.906 61.375 63.200 -1.531 0.000 0.812 188 S HN 0.305 nan 8.310 nan 0.000 0.482 189 A N 2.439 125.109 122.820 -0.251 0.000 1.883 189 A HA 0.044 4.363 4.320 -0.003 0.000 0.217 189 A C 2.308 179.975 177.584 0.139 0.000 1.186 189 A CA 1.672 53.726 52.037 0.028 0.000 0.624 189 A CB -0.974 18.122 19.000 0.160 0.000 0.822 189 A HN 0.547 nan 8.150 nan 0.000 0.444 190 L N -1.257 120.068 121.223 0.170 0.000 2.109 190 L HA -0.113 4.226 4.340 -0.003 0.000 0.207 190 L C 2.513 179.330 176.870 -0.088 0.000 1.086 190 L CA 0.901 55.910 54.840 0.282 0.000 0.760 190 L CB -0.563 41.834 42.059 0.563 0.000 0.910 190 L HN 0.441 nan 8.230 nan 0.000 0.437 191 L N 0.281 121.169 121.223 -0.559 0.000 2.046 191 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 191 L C 2.482 179.206 176.870 -0.243 0.000 1.077 191 L CA 1.824 56.103 54.840 -0.935 0.000 0.747 191 L CB -0.628 41.062 42.059 -0.615 0.000 0.896 191 L HN 0.299 nan 8.230 nan 0.000 0.432 192 E N -0.450 119.705 120.200 -0.076 0.000 2.110 192 E HA -0.305 4.044 4.350 -0.003 0.000 0.193 192 E C 2.254 178.881 176.600 0.046 0.000 0.988 192 E CA 1.338 57.776 56.400 0.062 0.000 0.804 192 E CB -0.117 29.626 29.700 0.071 0.000 0.745 192 E HN 0.555 nan 8.360 nan 0.000 0.458 193 K N 0.269 120.730 120.400 0.100 0.000 2.063 193 K HA -0.177 4.142 4.320 -0.003 0.000 0.208 193 K C 2.078 178.606 176.600 -0.120 0.000 1.048 193 K CA 1.258 57.590 56.287 0.075 0.000 0.928 193 K CB -0.237 32.495 32.500 0.386 0.000 0.713 193 K HN 0.147 nan 8.250 nan 0.000 0.442 194 A N 0.475 123.253 122.820 -0.070 0.000 1.917 194 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 194 A C 1.970 179.352 177.584 -0.337 0.000 1.182 194 A CA 1.628 53.567 52.037 -0.164 0.000 0.633 194 A CB -1.014 17.922 19.000 -0.107 0.000 0.819 194 A HN 0.503 nan 8.150 nan 0.000 0.448 195 Y N -0.287 119.883 120.300 -0.216 0.000 2.242 195 Y HA -0.077 4.471 4.550 -0.002 0.000 0.291 195 Y C 2.885 178.619 175.900 -0.277 0.000 1.137 195 Y CA 0.942 58.922 58.100 -0.199 0.000 1.181 195 Y CB -0.333 38.055 38.460 -0.120 0.000 0.989 195 Y HN 0.353 nan 8.280 nan 0.000 0.527 196 A N 0.260 122.911 122.820 -0.282 0.000 1.902 196 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 196 A C 2.190 179.398 177.584 -0.627 0.000 1.181 196 A CA 1.903 53.672 52.037 -0.447 0.000 0.623 196 A CB -0.669 17.803 19.000 -0.880 0.000 0.818 196 A HN 0.431 nan 8.150 nan 0.000 0.443 197 K N 0.067 119.827 120.400 -1.066 0.000 2.001 197 K HA -0.179 4.140 4.320 -0.003 0.000 0.214 197 K C 1.855 178.196 176.600 -0.431 0.000 1.050 197 K CA 2.395 57.972 56.287 -1.183 0.000 0.934 197 K CB -0.478 31.535 32.500 -0.813 0.000 0.718 197 K HN 0.467 nan 8.250 nan 0.000 0.443 198 V N -0.838 118.846 119.914 -0.383 0.000 2.913 198 V HA -0.098 4.020 4.120 -0.003 0.000 0.260 198 V C 1.290 177.372 176.094 -0.020 0.000 1.098 198 V CA 1.783 63.921 62.300 -0.270 0.000 1.121 198 V CB -0.537 31.018 31.823 -0.447 0.000 0.714 198 V HN 0.317 nan 8.190 nan 0.000 0.487 199 N N 0.505 119.190 118.700 -0.024 0.000 2.353 199 N HA 0.215 4.954 4.740 -0.003 0.000 0.185 199 N C 1.591 177.172 175.510 0.117 0.000 1.098 199 N CA 1.051 54.147 53.050 0.078 0.000 0.872 199 N CB 1.198 39.745 38.487 0.101 0.000 0.970 199 N HN 0.747 nan 8.380 nan 0.000 0.467 200 G N 0.872 109.737 108.800 0.110 0.000 2.254 200 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.225 200 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.225 200 G C 0.056 175.213 174.900 0.429 0.000 1.003 200 G CA 0.377 45.621 45.100 0.241 0.000 0.622 200 G HN 0.639 nan 8.290 nan 0.000 0.507 201 S N -1.993 113.929 115.700 0.371 0.000 2.611 201 S HA 0.580 5.049 4.470 -0.003 0.000 0.270 201 S C 0.265 175.026 174.600 0.269 0.000 1.131 201 S CA 0.123 58.605 58.200 0.470 0.000 0.826 201 S CB 0.522 63.999 63.200 0.462 0.000 1.095 201 S HN 0.451 nan 8.310 nan 0.000 0.461 202 Y N 0.864 121.314 120.300 0.250 0.000 2.181 202 Y HA -0.036 4.513 4.550 -0.003 0.000 0.288 202 Y C 2.671 178.547 175.900 -0.041 0.000 1.146 202 Y CA 2.091 60.165 58.100 -0.044 0.000 1.164 202 Y CB -0.116 38.090 38.460 -0.424 0.000 0.982 202 Y HN 0.939 nan 8.280 nan 0.000 0.515 203 E N 0.100 120.401 120.200 0.167 0.000 2.209 203 E HA -0.228 4.120 4.350 -0.003 0.000 0.196 203 E C 2.162 178.862 176.600 0.167 0.000 0.993 203 E CA 0.809 57.238 56.400 0.048 0.000 0.819 203 E CB -0.157 29.385 29.700 -0.263 0.000 0.745 203 E HN 0.461 nan 8.360 nan 0.000 0.477 204 A N 0.486 123.482 122.820 0.293 0.000 2.067 204 A HA -0.067 4.251 4.320 -0.003 0.000 0.219 204 A C 2.013 179.747 177.584 0.251 0.000 1.158 204 A CA 0.568 52.792 52.037 0.312 0.000 0.661 204 A CB -0.292 18.876 19.000 0.279 0.000 0.801 204 A HN 0.290 nan 8.150 nan 0.000 0.452 205 L N 0.303 121.642 121.223 0.194 0.000 2.313 205 L HA -0.015 4.324 4.340 -0.003 0.000 0.214 205 L C 1.500 178.521 176.870 0.252 0.000 1.119 205 L CA 0.640 55.589 54.840 0.182 0.000 0.809 205 L CB -0.327 41.772 42.059 0.065 0.000 0.933 205 L HN 0.524 nan 8.230 nan 0.000 0.449 206 S N -0.326 115.506 115.700 0.221 0.000 2.545 206 S HA 0.625 5.093 4.470 -0.003 0.000 0.275 206 S C 0.037 174.802 174.600 0.275 0.000 1.299 206 S CA 0.027 58.362 58.200 0.224 0.000 1.048 206 S CB 1.985 65.268 63.200 0.138 0.000 0.938 206 S HN 0.252 nan 8.310 nan 0.000 0.496 207 G N 1.797 110.794 108.800 0.328 0.000 2.604 207 G HA2 0.632 4.590 3.960 -0.003 0.000 0.242 207 G HA3 0.632 4.590 3.960 -0.003 0.000 0.242 207 G C -0.003 175.011 174.900 0.189 0.000 1.208 207 G CA -0.305 44.906 45.100 0.186 0.000 0.912 207 G HN 1.090 nan 8.290 nan 0.000 0.502 208 G N -0.796 108.050 108.800 0.077 0.000 2.588 208 G HA2 0.437 4.396 3.960 -0.003 0.000 0.278 208 G HA3 0.437 4.396 3.960 -0.003 0.000 0.278 208 G C 1.223 176.238 174.900 0.192 0.000 1.307 208 G CA 1.040 46.189 45.100 0.083 0.000 1.016 208 G HN 1.483 nan 8.290 nan 0.000 0.503 209 S N -1.924 113.852 115.700 0.127 0.000 2.575 209 S HA 0.175 4.643 4.470 -0.003 0.000 0.215 209 S C 1.041 175.727 174.600 0.144 0.000 0.966 209 S CA 0.600 58.891 58.200 0.151 0.000 0.911 209 S CB -0.398 62.879 63.200 0.128 0.000 0.780 209 S HN 0.982 nan 8.310 nan 0.000 0.514 210 T N -1.180 113.385 114.554 0.017 0.000 2.905 210 T HA 0.544 4.892 4.350 -0.003 0.000 0.283 210 T C 1.134 175.506 174.700 -0.547 0.000 1.031 210 T CA -0.021 61.997 62.100 -0.136 0.000 1.002 210 T CB 1.294 70.040 68.868 -0.204 0.000 1.200 210 T HN 0.121 nan 8.240 nan 0.000 0.560 211 S N -1.143 114.171 115.700 -0.643 0.000 2.461 211 S HA 0.060 4.528 4.470 -0.003 0.000 0.228 211 S C 0.620 174.903 174.600 -0.527 0.000 1.005 211 S CA -0.060 57.600 58.200 -0.900 0.000 0.942 211 S CB -0.759 62.244 63.200 -0.329 0.000 0.776 211 S HN 0.788 nan 8.310 nan 0.000 0.514 212 E N 1.374 121.318 120.200 -0.426 0.000 2.652 212 E HA 0.266 4.614 4.350 -0.003 0.000 0.255 212 E C 1.060 177.363 176.600 -0.494 0.000 0.952 212 E CA 0.748 56.924 56.400 -0.373 0.000 0.947 212 E CB -0.053 29.448 29.700 -0.332 0.000 0.912 212 E HN 0.611 nan 8.360 nan 0.000 0.489 213 G N 3.169 111.709 108.800 -0.434 0.000 2.175 213 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.244 213 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.244 213 G C -0.260 174.236 174.900 -0.674 0.000 0.982 213 G CA -0.232 44.547 45.100 -0.535 0.000 0.641 213 G HN 0.410 nan 8.290 nan 0.000 0.527 214 F N 1.154 120.918 119.950 -0.310 0.000 2.538 214 F HA 0.640 5.165 4.527 -0.003 0.000 0.325 214 F C 0.523 176.215 175.800 -0.180 0.000 1.066 214 F CA -1.522 56.309 58.000 -0.281 0.000 0.946 214 F CB 1.118 39.775 39.000 -0.572 0.000 1.199 214 F HN -0.133 nan 8.300 nan 0.000 0.473 215 E N 1.374 121.643 120.200 0.115 0.000 2.392 215 E HA 0.020 4.369 4.350 -0.003 0.000 0.264 215 E C -0.598 176.096 176.600 0.157 0.000 1.024 215 E CA -0.171 56.245 56.400 0.026 0.000 0.903 215 E CB 0.333 29.950 29.700 -0.138 0.000 0.963 215 E HN 0.445 nan 8.360 nan 0.000 0.432 216 D N 1.746 122.234 120.400 0.147 0.000 2.648 216 D HA -0.155 4.483 4.640 -0.003 0.000 0.229 216 D C 0.724 177.258 176.300 0.390 0.000 1.119 216 D CA 0.459 54.615 54.000 0.260 0.000 0.850 216 D CB 0.332 41.271 40.800 0.232 0.000 1.169 216 D HN 0.412 nan 8.370 nan 0.000 0.489 217 F N 1.444 121.558 119.950 0.274 0.000 2.416 217 F HA -0.061 4.465 4.527 -0.002 0.000 0.296 217 F C 1.165 176.967 175.800 0.003 0.000 1.099 217 F CA 0.663 58.778 58.000 0.192 0.000 1.427 217 F CB 0.447 39.510 39.000 0.106 0.000 1.079 217 F HN 0.277 nan 8.300 nan 0.000 0.536 218 T N -3.673 110.811 114.554 -0.117 0.000 2.906 218 T HA 0.532 4.881 4.350 -0.003 0.000 0.295 218 T C 0.998 175.200 174.700 -0.830 0.000 1.075 218 T CA -0.378 61.366 62.100 -0.593 0.000 1.005 218 T CB 1.080 69.805 68.868 -0.239 0.000 1.136 218 T HN -0.033 nan 8.240 nan 0.000 0.498 219 G N 0.576 108.522 108.800 -1.424 0.000 2.394 219 G HA2 0.331 4.289 3.960 -0.003 0.000 0.214 219 G HA3 0.331 4.289 3.960 -0.003 0.000 0.214 219 G C 0.895 175.627 174.900 -0.279 0.000 1.176 219 G CA 0.230 44.776 45.100 -0.924 0.000 0.786 219 G HN 1.130 nan 8.290 nan 0.000 0.533 220 G N -0.733 107.918 108.800 -0.249 0.000 2.750 220 G HA2 0.301 4.259 3.960 -0.003 0.000 0.250 220 G HA3 0.301 4.259 3.960 -0.003 0.000 0.250 220 G C -0.057 174.824 174.900 -0.031 0.000 1.230 220 G CA 0.018 45.062 45.100 -0.093 0.000 0.883 220 G HN 0.523 nan 8.290 nan 0.000 0.573 221 V N 0.011 119.926 119.914 0.001 0.000 2.521 221 V HA 0.429 4.548 4.120 -0.003 0.000 0.286 221 V C 0.834 176.950 176.094 0.037 0.000 1.034 221 V CA 0.243 62.557 62.300 0.024 0.000 1.045 221 V CB 1.066 32.901 31.823 0.020 0.000 0.974 221 V HN 0.864 nan 8.190 nan 0.000 0.480 222 T N 5.735 120.328 114.554 0.065 0.000 2.771 222 T HA 0.441 4.789 4.350 -0.003 0.000 0.291 222 T C -0.298 174.457 174.700 0.091 0.000 0.954 222 T CA -0.478 61.683 62.100 0.101 0.000 1.045 222 T CB 0.416 69.373 68.868 0.147 0.000 0.917 222 T HN 0.897 nan 8.240 nan 0.000 0.484 223 E N 4.659 124.898 120.200 0.065 0.000 2.191 223 E HA 0.556 4.904 4.350 -0.003 0.000 0.274 223 E C -0.631 175.961 176.600 -0.014 0.000 0.948 223 E CA -0.868 55.481 56.400 -0.086 0.000 0.802 223 E CB 1.183 30.806 29.700 -0.127 0.000 1.137 223 E HN 0.688 nan 8.360 nan 0.000 0.397 224 W N 2.460 123.546 121.300 -0.357 0.000 3.129 224 W HA 0.451 5.110 4.660 -0.003 0.000 0.333 224 W C -1.982 174.296 176.519 -0.403 0.000 1.141 224 W CA -1.003 56.186 57.345 -0.259 0.000 1.224 224 W CB 0.199 29.622 29.460 -0.062 0.000 1.393 224 W HN 0.492 nan 8.180 nan 0.000 0.499 225 Y N 1.807 122.266 120.300 0.265 0.000 2.328 225 Y HA 0.210 4.758 4.550 -0.003 0.000 0.337 225 Y C 0.512 176.557 175.900 0.241 0.000 0.966 225 Y CA -0.951 57.224 58.100 0.125 0.000 1.136 225 Y CB 1.741 40.268 38.460 0.112 0.000 1.170 225 Y HN 0.495 nan 8.280 nan 0.000 0.470 226 E N 4.369 124.744 120.200 0.291 0.000 2.104 226 E HA 0.101 4.450 4.350 -0.003 0.000 0.278 226 E C 0.225 176.930 176.600 0.175 0.000 1.127 226 E CA -0.049 56.505 56.400 0.257 0.000 0.897 226 E CB 0.515 30.338 29.700 0.206 0.000 1.043 226 E HN 0.879 nan 8.360 nan 0.000 0.410 227 L N 4.344 125.648 121.223 0.134 0.000 2.265 227 L HA -0.145 4.193 4.340 -0.003 0.000 0.215 227 L C 2.603 179.486 176.870 0.021 0.000 1.117 227 L CA 0.674 55.547 54.840 0.055 0.000 0.782 227 L CB -0.454 41.565 42.059 -0.065 0.000 0.914 227 L HN 0.621 nan 8.230 nan 0.000 0.441 228 R N 0.884 121.402 120.500 0.031 0.000 2.091 228 R HA -0.116 4.223 4.340 -0.003 0.000 0.238 228 R C 0.738 177.057 176.300 0.032 0.000 1.136 228 R CA 1.151 57.263 56.100 0.020 0.000 0.959 228 R CB 0.216 30.533 30.300 0.028 0.000 0.856 228 R HN 0.151 nan 8.270 nan 0.000 0.437 229 K N 0.099 120.529 120.400 0.051 0.000 2.981 229 K HA 0.264 4.583 4.320 -0.003 0.000 0.213 229 K C -0.676 175.968 176.600 0.072 0.000 1.154 229 K CA -0.106 56.210 56.287 0.049 0.000 1.111 229 K CB 1.342 33.863 32.500 0.035 0.000 0.975 229 K HN 0.127 nan 8.250 nan 0.000 0.462 230 A N 2.062 124.933 122.820 0.084 0.000 2.351 230 A HA 0.499 4.817 4.320 -0.003 0.000 0.257 230 A C -2.071 175.567 177.584 0.089 0.000 1.087 230 A CA -0.940 51.164 52.037 0.113 0.000 0.798 230 A CB -0.193 18.870 19.000 0.104 0.000 1.033 230 A HN 0.084 nan 8.150 nan 0.000 0.488 231 P HA 0.167 nan 4.420 nan 0.000 0.272 231 P C 0.793 178.130 177.300 0.061 0.000 1.223 231 P CA 0.039 63.176 63.100 0.060 0.000 0.784 231 P CB 0.744 32.474 31.700 0.050 0.000 0.923 232 S N -0.267 115.465 115.700 0.055 0.000 2.474 232 S HA -0.127 4.341 4.470 -0.003 0.000 0.235 232 S C 0.928 175.560 174.600 0.054 0.000 0.997 232 S CA 0.905 59.143 58.200 0.064 0.000 0.949 232 S CB -0.616 62.612 63.200 0.047 0.000 0.766 232 S HN 0.638 nan 8.310 nan 0.000 0.517 233 D N 0.566 120.980 120.400 0.023 0.000 2.388 233 D HA 0.129 4.767 4.640 -0.003 0.000 0.221 233 D C 1.344 177.613 176.300 -0.052 0.000 1.133 233 D CA -0.385 53.610 54.000 -0.009 0.000 0.831 233 D CB -0.053 40.738 40.800 -0.014 0.000 0.962 233 D HN 0.338 nan 8.370 nan 0.000 0.502 234 L N 0.163 121.369 121.223 -0.029 0.000 2.079 234 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 234 L C 2.098 178.854 176.870 -0.189 0.000 1.081 234 L CA 1.427 56.210 54.840 -0.094 0.000 0.752 234 L CB -0.745 41.350 42.059 0.060 0.000 0.896 234 L HN 0.059 nan 8.230 nan 0.000 0.433 235 Y N -0.398 119.598 120.300 -0.505 0.000 2.181 235 Y HA -0.281 4.267 4.550 -0.003 0.000 0.288 235 Y C 2.554 178.213 175.900 -0.400 0.000 1.146 235 Y CA 1.916 59.551 58.100 -0.776 0.000 1.164 235 Y CB -0.075 37.761 38.460 -1.041 0.000 0.982 235 Y HN 0.297 nan 8.280 nan 0.000 0.515 236 Q N 0.229 119.905 119.800 -0.207 0.000 2.046 236 Q HA -0.158 4.180 4.340 -0.003 0.000 0.200 236 Q C 2.488 178.363 176.000 -0.208 0.000 0.975 236 Q CA 1.903 57.595 55.803 -0.184 0.000 0.836 236 Q CB -0.594 28.095 28.738 -0.081 0.000 0.896 236 Q HN 0.602 nan 8.270 nan 0.000 0.428 237 I N 0.600 121.060 120.570 -0.183 0.000 2.118 237 I HA -0.336 3.832 4.170 -0.003 0.000 0.241 237 I C 2.338 178.339 176.117 -0.194 0.000 1.070 237 I CA 1.272 62.476 61.300 -0.160 0.000 1.327 237 I CB -0.435 37.457 38.000 -0.180 0.000 1.034 237 I HN 0.131 nan 8.210 nan 0.000 0.405 238 I N 0.302 120.705 120.570 -0.278 0.000 2.151 238 I HA -0.339 3.830 4.170 -0.003 0.000 0.243 238 I C 2.540 178.458 176.117 -0.332 0.000 1.080 238 I CA 1.591 62.709 61.300 -0.303 0.000 1.339 238 I CB -0.325 37.442 38.000 -0.388 0.000 1.039 238 I HN 0.221 nan 8.210 nan 0.000 0.409 239 L N 0.364 121.323 121.223 -0.440 0.000 2.012 239 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 239 L C 2.626 179.372 176.870 -0.206 0.000 1.073 239 L CA 1.680 56.305 54.840 -0.358 0.000 0.748 239 L CB -0.464 41.369 42.059 -0.376 0.000 0.891 239 L HN 0.199 nan 8.230 nan 0.000 0.431 240 K N -0.425 119.874 120.400 -0.168 0.000 2.057 240 K HA -0.141 4.178 4.320 -0.003 0.000 0.207 240 K C 2.179 178.727 176.600 -0.087 0.000 1.049 240 K CA 1.293 57.517 56.287 -0.106 0.000 0.931 240 K CB -0.269 32.182 32.500 -0.081 0.000 0.714 240 K HN 0.299 nan 8.250 nan 0.000 0.440 241 A N 1.499 124.263 122.820 -0.093 0.000 1.902 241 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 241 A C 2.144 179.683 177.584 -0.075 0.000 1.181 241 A CA 1.266 53.265 52.037 -0.064 0.000 0.623 241 A CB -0.603 18.368 19.000 -0.048 0.000 0.818 241 A HN 0.145 nan 8.150 nan 0.000 0.443 242 L N -0.208 120.949 121.223 -0.110 0.000 2.027 242 L HA -0.219 4.120 4.340 -0.003 0.000 0.206 242 L C 2.824 179.645 176.870 -0.082 0.000 1.074 242 L CA 1.848 56.623 54.840 -0.108 0.000 0.745 242 L CB -0.622 41.350 42.059 -0.145 0.000 0.898 242 L HN 0.724 nan 8.230 nan 0.000 0.433 243 E N 0.263 120.415 120.200 -0.081 0.000 2.110 243 E HA -0.297 4.052 4.350 -0.003 0.000 0.193 243 E C 2.253 178.825 176.600 -0.047 0.000 0.988 243 E CA 0.959 57.323 56.400 -0.060 0.000 0.804 243 E CB -0.423 29.242 29.700 -0.058 0.000 0.745 243 E HN 0.357 nan 8.360 nan 0.000 0.458 244 R N 0.952 121.425 120.500 -0.046 0.000 2.193 244 R HA -0.096 4.242 4.340 -0.003 0.000 0.229 244 R C 0.929 177.212 176.300 -0.029 0.000 1.110 244 R CA 1.179 57.259 56.100 -0.034 0.000 0.988 244 R CB -0.389 29.893 30.300 -0.031 0.000 0.871 244 R HN 0.450 nan 8.270 nan 0.000 0.458 245 G N 0.382 109.162 108.800 -0.034 0.000 2.142 245 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.225 245 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.225 245 G C -0.106 174.784 174.900 -0.018 0.000 1.015 245 G CA 0.342 45.426 45.100 -0.027 0.000 0.716 245 G HN 0.371 nan 8.290 nan 0.000 0.508 246 S N -0.897 114.790 115.700 -0.022 0.000 2.608 246 S HA 0.651 5.120 4.470 -0.003 0.000 0.261 246 S C 0.245 174.837 174.600 -0.014 0.000 1.314 246 S CA -0.155 58.040 58.200 -0.008 0.000 0.992 246 S CB 0.948 64.146 63.200 -0.002 0.000 0.935 246 S HN 0.351 nan 8.310 nan 0.000 0.564 247 L N 2.043 123.269 121.223 0.004 0.000 2.280 247 L HA 0.523 4.861 4.340 -0.003 0.000 0.287 247 L C -0.916 175.937 176.870 -0.028 0.000 1.023 247 L CA 0.073 54.901 54.840 -0.020 0.000 0.819 247 L CB 0.588 42.653 42.059 0.011 0.000 1.212 247 L HN 0.405 nan 8.230 nan 0.000 0.420 248 L N 2.807 123.990 121.223 -0.068 0.000 2.346 248 L HA 0.935 5.273 4.340 -0.003 0.000 0.276 248 L C 0.457 177.276 176.870 -0.085 0.000 1.006 248 L CA -0.078 54.731 54.840 -0.052 0.000 0.817 248 L CB 2.066 44.077 42.059 -0.081 0.000 1.272 248 L HN 0.653 nan 8.230 nan 0.000 0.421 249 G N 0.530 109.317 108.800 -0.021 0.000 2.660 249 G HA2 0.698 4.657 3.960 -0.003 0.000 0.294 249 G HA3 0.698 4.657 3.960 -0.003 0.000 0.294 249 G C -1.431 173.508 174.900 0.065 0.000 1.369 249 G CA -0.595 44.493 45.100 -0.020 0.000 0.912 249 G HN 0.874 nan 8.290 nan 0.000 0.479 250 C N -0.187 119.157 119.300 0.073 0.000 2.994 250 C HA 0.987 5.445 4.460 -0.003 0.000 0.305 250 C C -0.054 175.123 174.990 0.312 0.000 1.251 250 C CA -0.671 58.432 59.018 0.143 0.000 1.478 250 C CB 1.094 28.829 27.740 -0.007 0.000 1.922 250 C HN 1.439 nan 8.230 nan 0.000 0.472 251 S N 0.658 116.602 115.700 0.407 0.000 2.607 251 S HA 0.838 5.306 4.470 -0.003 0.000 0.273 251 S C -1.218 173.562 174.600 0.300 0.000 1.148 251 S CA -0.718 57.729 58.200 0.411 0.000 0.833 251 S CB 0.978 64.315 63.200 0.228 0.000 1.130 251 S HN 0.875 nan 8.310 nan 0.000 0.470 252 I N 1.321 121.949 120.570 0.097 0.000 2.460 252 I HA 0.376 4.544 4.170 -0.003 0.000 0.298 252 I C -0.657 175.458 176.117 -0.003 0.000 0.989 252 I CA -0.812 60.444 61.300 -0.073 0.000 1.173 252 I CB 1.249 39.090 38.000 -0.266 0.000 1.338 252 I HN 0.561 nan 8.210 nan 0.000 0.456 253 D N 5.100 125.492 120.400 -0.014 0.000 2.488 253 D HA 0.188 4.826 4.640 -0.003 0.000 0.238 253 D C 0.247 176.547 176.300 0.001 0.000 1.138 253 D CA 0.231 54.231 54.000 -0.000 0.000 0.873 253 D CB 0.665 41.462 40.800 -0.004 0.000 1.183 253 D HN 0.236 nan 8.370 nan 0.000 0.458 254 I N 1.339 121.918 120.570 0.014 0.000 2.880 254 I HA -0.153 4.015 4.170 -0.003 0.000 0.296 254 I C 1.258 177.381 176.117 0.008 0.000 1.220 254 I CA 0.543 61.854 61.300 0.018 0.000 1.435 254 I CB 0.358 38.371 38.000 0.022 0.000 1.339 254 I HN 0.201 nan 8.210 nan 0.000 0.583 255 S N 3.469 119.175 115.700 0.010 0.000 2.560 255 S HA 0.001 4.470 4.470 -0.003 0.000 0.284 255 S C 1.325 175.928 174.600 0.006 0.000 1.327 255 S CA -0.086 58.118 58.200 0.006 0.000 1.055 255 S CB 0.653 63.858 63.200 0.009 0.000 0.868 255 S HN 0.747 nan 8.310 nan 0.000 0.506 256 S N 3.276 118.978 115.700 0.003 0.000 2.470 256 S HA 0.050 4.518 4.470 -0.003 0.000 0.225 256 S C 0.525 175.128 174.600 0.004 0.000 1.006 256 S CA -0.064 58.138 58.200 0.003 0.000 0.934 256 S CB -0.399 62.803 63.200 0.002 0.000 0.778 256 S HN 0.500 nan 8.310 nan 0.000 0.517 257 V N 2.966 122.882 119.914 0.004 0.000 2.585 257 V HA 0.194 4.312 4.120 -0.003 0.000 0.296 257 V C 0.496 176.593 176.094 0.006 0.000 1.035 257 V CA -0.446 61.857 62.300 0.004 0.000 1.084 257 V CB 0.404 32.230 31.823 0.004 0.000 0.953 257 V HN 0.506 nan 8.190 nan 0.000 0.483 258 L N 4.844 126.070 121.223 0.005 0.000 2.453 258 L HA 0.171 4.510 4.340 -0.003 0.000 0.272 258 L C 1.034 177.908 176.870 0.007 0.000 1.182 258 L CA 0.504 55.348 54.840 0.006 0.000 0.858 258 L CB 0.119 42.181 42.059 0.004 0.000 1.120 258 L HN 0.832 nan 8.230 nan 0.000 0.474 259 D N 1.793 122.198 120.400 0.009 0.000 3.046 259 D HA -0.221 4.417 4.640 -0.003 0.000 0.210 259 D C -0.004 176.303 176.300 0.012 0.000 1.124 259 D CA 1.006 55.012 54.000 0.010 0.000 0.986 259 D CB -0.641 40.163 40.800 0.007 0.000 1.118 259 D HN 0.362 nan 8.370 nan 0.000 0.416 260 M N 1.818 121.426 119.600 0.013 0.000 2.228 260 M HA 0.135 4.614 4.480 -0.003 0.000 0.351 260 M C 0.679 176.994 176.300 0.024 0.000 1.233 260 M CA -0.121 55.189 55.300 0.017 0.000 1.129 260 M CB 0.585 33.194 32.600 0.015 0.000 1.604 260 M HN 0.106 nan 8.290 nan 0.000 0.457 261 E N 3.760 123.977 120.200 0.029 0.000 2.410 261 E HA 0.340 4.688 4.350 -0.003 0.000 0.255 261 E C 0.114 176.741 176.600 0.045 0.000 1.194 261 E CA 0.014 56.437 56.400 0.038 0.000 0.955 261 E CB 0.308 30.034 29.700 0.043 0.000 0.988 261 E HN 0.768 nan 8.360 nan 0.000 0.461 262 A N 2.246 125.100 122.820 0.057 0.000 2.072 262 A HA 0.124 4.442 4.320 -0.003 0.000 0.216 262 A C 1.092 178.712 177.584 0.060 0.000 1.156 262 A CA 0.148 52.221 52.037 0.061 0.000 0.701 262 A CB -0.245 18.802 19.000 0.077 0.000 0.816 262 A HN 0.566 nan 8.150 nan 0.000 0.458 263 I N 1.811 122.424 120.570 0.071 0.000 2.342 263 I HA 0.180 4.349 4.170 -0.003 0.000 0.291 263 I C 0.909 177.067 176.117 0.069 0.000 1.010 263 I CA -0.431 60.913 61.300 0.073 0.000 1.308 263 I CB 1.580 39.636 38.000 0.094 0.000 1.400 263 I HN 0.276 nan 8.210 nan 0.000 0.488 264 T N 2.160 116.752 114.554 0.063 0.000 2.816 264 T HA 0.119 4.468 4.350 -0.003 0.000 0.282 264 T C 0.910 175.674 174.700 0.106 0.000 0.993 264 T CA -0.311 61.839 62.100 0.083 0.000 0.994 264 T CB 0.907 69.817 68.868 0.070 0.000 1.025 264 T HN 0.461 nan 8.240 nan 0.000 0.529 265 F N 1.250 121.194 119.950 -0.011 0.000 2.171 265 F HA 0.118 4.645 4.527 -0.001 0.000 0.300 265 F C 2.071 177.829 175.800 -0.070 0.000 1.090 265 F CA 1.281 59.260 58.000 -0.034 0.000 1.293 265 F CB -0.424 38.552 39.000 -0.039 0.000 1.013 265 F HN 0.564 nan 8.300 nan 0.000 0.486 266 K N 0.635 120.907 120.400 -0.214 0.000 2.504 266 K HA 0.016 4.335 4.320 -0.003 0.000 0.199 266 K C 0.059 176.511 176.600 -0.248 0.000 1.028 266 K CA 0.049 56.081 56.287 -0.425 0.000 1.164 266 K CB 0.044 32.266 32.500 -0.464 0.000 0.877 266 K HN 0.004 nan 8.250 nan 0.000 0.508 267 K N 0.375 120.696 120.400 -0.133 0.000 3.167 267 K HA -0.179 4.139 4.320 -0.003 0.000 0.272 267 K C -0.545 176.081 176.600 0.043 0.000 1.137 267 K CA 0.641 56.898 56.287 -0.051 0.000 0.800 267 K CB -2.126 30.313 32.500 -0.103 0.000 1.253 267 K HN 0.284 nan 8.250 nan 0.000 0.497 268 L N 0.379 121.655 121.223 0.088 0.000 2.379 268 L HA 0.371 4.710 4.340 -0.003 0.000 0.269 268 L C 0.753 177.686 176.870 0.103 0.000 1.084 268 L CA -1.057 53.854 54.840 0.118 0.000 0.802 268 L CB 1.406 43.467 42.059 0.002 0.000 1.175 268 L HN -0.207 nan 8.230 nan 0.000 0.448 269 V N 2.560 122.595 119.914 0.202 0.000 2.328 269 V HA 0.254 4.372 4.120 -0.003 0.000 0.278 269 V C 0.173 176.352 176.094 0.141 0.000 1.021 269 V CA -0.927 61.426 62.300 0.089 0.000 0.838 269 V CB 0.969 32.663 31.823 -0.214 0.000 0.999 269 V HN 0.649 nan 8.190 nan 0.000 0.447 270 K N 2.785 123.223 120.400 0.064 0.000 2.295 270 K HA 0.450 4.769 4.320 -0.003 0.000 0.270 270 K C 1.185 177.846 176.600 0.101 0.000 1.011 270 K CA 0.549 56.866 56.287 0.050 0.000 0.953 270 K CB 0.698 33.208 32.500 0.016 0.000 0.956 270 K HN 1.074 nan 8.250 nan 0.000 0.477 271 G N 2.237 111.100 108.800 0.104 0.000 2.305 271 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.287 271 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.287 271 G C -0.429 174.590 174.900 0.199 0.000 1.036 271 G CA 0.412 45.585 45.100 0.122 0.000 0.887 271 G HN 0.809 nan 8.290 nan 0.000 0.505 272 H N -0.830 118.289 119.070 0.082 0.000 2.806 272 H HA 0.629 5.184 4.556 -0.003 0.000 0.367 272 H C 0.016 175.394 175.328 0.084 0.000 1.136 272 H CA -0.281 55.779 56.048 0.019 0.000 1.178 272 H CB 1.846 31.525 29.762 -0.138 0.000 1.718 272 H HN 0.561 nan 8.280 nan 0.000 0.540 273 A N 4.659 127.240 122.820 -0.397 0.000 2.362 273 A HA 0.396 4.715 4.320 -0.003 0.000 0.276 273 A C -1.449 175.859 177.584 -0.461 0.000 1.153 273 A CA -0.154 51.740 52.037 -0.237 0.000 0.813 273 A CB -0.155 18.772 19.000 -0.122 0.000 1.081 273 A HN 0.582 nan 8.150 nan 0.000 0.507 274 Y N 0.963 121.144 120.300 -0.197 0.000 2.446 274 Y HA 0.419 4.967 4.550 -0.003 0.000 0.338 274 Y C 0.727 176.484 175.900 -0.239 0.000 1.055 274 Y CA -0.315 57.661 58.100 -0.206 0.000 1.101 274 Y CB 2.261 40.663 38.460 -0.095 0.000 1.221 274 Y HN 0.630 nan 8.280 nan 0.000 0.460 275 S N 1.586 117.207 115.700 -0.132 0.000 2.513 275 S HA 0.330 4.799 4.470 -0.003 0.000 0.276 275 S C -0.571 173.894 174.600 -0.225 0.000 1.254 275 S CA -0.836 57.247 58.200 -0.194 0.000 1.053 275 S CB 0.903 63.967 63.200 -0.227 0.000 0.958 275 S HN 0.356 nan 8.310 nan 0.000 0.491 276 V N 3.860 123.633 119.914 -0.235 0.000 2.405 276 V HA 0.195 4.314 4.120 -0.003 0.000 0.264 276 V C 1.363 177.279 176.094 -0.297 0.000 1.048 276 V CA -0.036 62.075 62.300 -0.316 0.000 0.966 276 V CB 0.281 31.919 31.823 -0.307 0.000 1.015 276 V HN 1.123 nan 8.190 nan 0.000 0.477 277 T N 0.696 115.037 114.554 -0.355 0.000 3.129 277 T HA 0.545 4.893 4.350 -0.003 0.000 0.267 277 T C 0.500 175.009 174.700 -0.319 0.000 1.018 277 T CA 0.280 62.196 62.100 -0.306 0.000 0.903 277 T CB 0.306 68.993 68.868 -0.302 0.000 1.067 277 T HN 0.994 nan 8.240 nan 0.000 0.549 278 G N -0.260 108.323 108.800 -0.361 0.000 2.489 278 G HA2 0.641 4.600 3.960 -0.003 0.000 0.291 278 G HA3 0.641 4.600 3.960 -0.003 0.000 0.291 278 G C -1.946 172.816 174.900 -0.231 0.000 1.487 278 G CA -0.333 44.583 45.100 -0.306 0.000 0.795 278 G HN 0.929 nan 8.290 nan 0.000 0.513 279 A N 0.642 123.453 122.820 -0.014 0.000 2.512 279 A HA 0.747 5.065 4.320 -0.003 0.000 0.290 279 A C -0.962 176.711 177.584 0.149 0.000 1.041 279 A CA -0.477 51.583 52.037 0.038 0.000 0.911 279 A CB 1.449 20.251 19.000 -0.330 0.000 1.407 279 A HN 0.698 nan 8.150 nan 0.000 0.398 280 K N 1.447 122.012 120.400 0.274 0.000 2.477 280 K HA 0.540 4.859 4.320 -0.003 0.000 0.255 280 K C -0.942 175.680 176.600 0.036 0.000 0.952 280 K CA -0.484 55.868 56.287 0.108 0.000 0.826 280 K CB 2.191 34.699 32.500 0.013 0.000 1.331 280 K HN 0.870 nan 8.250 nan 0.000 0.437 281 Q N 1.073 120.872 119.800 -0.001 0.000 2.235 281 Q HA 0.505 4.844 4.340 -0.003 0.000 0.256 281 Q C -1.207 174.713 176.000 -0.134 0.000 0.951 281 Q CA -0.809 54.938 55.803 -0.094 0.000 0.890 281 Q CB 2.442 31.148 28.738 -0.053 0.000 1.279 281 Q HN 0.235 nan 8.270 nan 0.000 0.444 282 V N 2.249 122.054 119.914 -0.182 0.000 2.789 282 V HA 0.305 4.423 4.120 -0.003 0.000 0.311 282 V C -1.281 174.800 176.094 -0.022 0.000 1.073 282 V CA -0.880 61.337 62.300 -0.138 0.000 0.921 282 V CB 2.322 33.959 31.823 -0.310 0.000 1.009 282 V HN 0.752 nan 8.190 nan 0.000 0.426 283 N N 4.585 123.312 118.700 0.046 0.000 2.402 283 N HA 0.251 4.990 4.740 -0.003 0.000 0.252 283 N C -1.312 174.308 175.510 0.182 0.000 1.118 283 N CA 0.206 53.308 53.050 0.087 0.000 0.945 283 N CB 0.388 38.914 38.487 0.066 0.000 1.147 283 N HN 0.669 nan 8.380 nan 0.000 0.495 284 Y N 1.786 122.110 120.300 0.041 0.000 2.346 284 Y HA 0.267 4.815 4.550 -0.003 0.000 0.332 284 Y C 0.159 176.091 175.900 0.054 0.000 0.985 284 Y CA -0.838 57.314 58.100 0.086 0.000 1.112 284 Y CB 0.857 39.424 38.460 0.178 0.000 1.170 284 Y HN 0.515 nan 8.280 nan 0.000 0.447 285 R N 4.259 124.512 120.500 -0.413 0.000 3.322 285 R HA -0.230 4.108 4.340 -0.003 0.000 0.253 285 R C 1.007 177.234 176.300 -0.122 0.000 0.987 285 R CA 1.054 56.955 56.100 -0.332 0.000 0.666 285 R CB -1.867 28.152 30.300 -0.468 0.000 1.072 285 R HN 1.399 nan 8.270 nan 0.000 0.447 286 G N -1.293 107.470 108.800 -0.062 0.000 2.168 286 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.263 286 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.263 286 G C 0.105 175.008 174.900 0.005 0.000 0.977 286 G CA 0.961 46.049 45.100 -0.021 0.000 0.659 286 G HN 0.417 nan 8.290 nan 0.000 0.533 287 Q N -1.030 118.787 119.800 0.029 0.000 2.418 287 Q HA 0.713 5.051 4.340 -0.003 0.000 0.276 287 Q C -0.172 175.867 176.000 0.066 0.000 1.081 287 Q CA -0.871 54.962 55.803 0.050 0.000 0.864 287 Q CB 2.011 30.794 28.738 0.076 0.000 1.384 287 Q HN 0.295 nan 8.270 nan 0.000 0.467 288 V N 1.222 121.157 119.914 0.036 0.000 2.328 288 V HA 0.328 4.447 4.120 -0.003 0.000 0.278 288 V C -0.352 175.726 176.094 -0.026 0.000 1.021 288 V CA -0.608 61.693 62.300 0.002 0.000 0.838 288 V CB 1.470 33.279 31.823 -0.024 0.000 0.999 288 V HN 0.415 nan 8.190 nan 0.000 0.447 289 V N 4.162 124.043 119.914 -0.054 0.000 2.398 289 V HA 0.368 4.486 4.120 -0.003 0.000 0.286 289 V C 0.381 176.291 176.094 -0.306 0.000 1.026 289 V CA -0.323 61.889 62.300 -0.146 0.000 0.868 289 V CB 2.114 33.864 31.823 -0.122 0.000 0.982 289 V HN 0.873 nan 8.190 nan 0.000 0.443 290 S N 6.578 122.059 115.700 -0.366 0.000 2.448 290 S HA 0.563 5.032 4.470 -0.003 0.000 0.279 290 S C -0.228 174.153 174.600 -0.365 0.000 1.195 290 S CA -0.364 57.503 58.200 -0.555 0.000 1.051 290 S CB 0.172 62.655 63.200 -1.195 0.000 0.948 290 S HN 0.458 nan 8.310 nan 0.000 0.493 291 L N 3.627 124.708 121.223 -0.237 0.000 2.334 291 L HA 0.682 5.020 4.340 -0.003 0.000 0.270 291 L C -0.229 176.819 176.870 0.297 0.000 1.018 291 L CA -0.800 53.982 54.840 -0.098 0.000 0.811 291 L CB 1.312 43.143 42.059 -0.379 0.000 1.271 291 L HN 0.547 nan 8.230 nan 0.000 0.443 292 I N 1.298 122.042 120.570 0.289 0.000 2.582 292 I HA 0.428 4.597 4.170 -0.003 0.000 0.292 292 I C -0.837 175.182 176.117 -0.163 0.000 1.066 292 I CA -0.518 60.813 61.300 0.051 0.000 1.053 292 I CB 2.238 40.090 38.000 -0.246 0.000 1.241 292 I HN 0.617 nan 8.210 nan 0.000 0.421 293 R N 6.912 127.053 120.500 -0.599 0.000 2.532 293 R HA 0.739 5.077 4.340 -0.003 0.000 0.295 293 R C -1.507 174.330 176.300 -0.771 0.000 0.968 293 R CA -0.634 54.855 56.100 -1.018 0.000 0.916 293 R CB 1.710 30.967 30.300 -1.738 0.000 1.124 293 R HN 0.735 nan 8.270 nan 0.000 0.463 294 M N 2.123 121.203 119.600 -0.865 0.000 2.501 294 M HA 0.446 4.924 4.480 -0.003 0.000 0.293 294 M C -1.207 174.654 176.300 -0.732 0.000 1.192 294 M CA -0.575 54.249 55.300 -0.794 0.000 0.886 294 M CB 2.448 34.443 32.600 -1.008 0.000 1.710 294 M HN 0.466 nan 8.290 nan 0.000 0.457 295 R N 2.126 122.406 120.500 -0.367 0.000 2.502 295 R HA 0.386 4.724 4.340 -0.003 0.000 0.300 295 R C -1.237 175.011 176.300 -0.087 0.000 0.984 295 R CA -0.684 55.288 56.100 -0.214 0.000 0.882 295 R CB 1.111 31.288 30.300 -0.204 0.000 1.180 295 R HN 0.720 nan 8.270 nan 0.000 0.444 296 N N 5.660 124.355 118.700 -0.009 0.000 2.431 296 N HA 0.059 4.798 4.740 -0.003 0.000 0.265 296 N C -1.706 173.705 175.510 -0.164 0.000 1.184 296 N CA -1.784 51.111 53.050 -0.259 0.000 0.943 296 N CB 1.282 39.727 38.487 -0.071 0.000 1.080 296 N HN 0.414 nan 8.380 nan 0.000 0.477 297 P HA -0.092 nan 4.420 nan 0.000 0.226 297 P C 0.941 178.295 177.300 0.090 0.000 1.146 297 P CA 0.867 63.893 63.100 -0.122 0.000 0.773 297 P CB 0.018 31.603 31.700 -0.193 0.000 0.772 298 W N 0.622 121.906 121.300 -0.026 0.000 2.392 298 W HA 0.122 4.780 4.660 -0.004 0.000 0.279 298 W C 1.809 178.297 176.519 -0.052 0.000 1.225 298 W CA 1.488 58.818 57.345 -0.024 0.000 1.233 298 W CB -1.769 27.693 29.460 0.002 0.000 1.122 298 W HN 0.193 nan 8.180 nan 0.000 0.561 299 G N 1.154 110.058 108.800 0.173 0.000 2.160 299 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.251 299 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.251 299 G C 0.075 175.061 174.900 0.143 0.000 1.008 299 G CA 0.631 45.786 45.100 0.092 0.000 0.724 299 G HN 0.436 nan 8.290 nan 0.000 0.514 300 E N -2.927 117.414 120.200 0.235 0.000 2.422 300 E HA 0.578 4.927 4.350 -0.003 0.000 0.280 300 E C -0.271 176.520 176.600 0.319 0.000 1.091 300 E CA -0.865 55.676 56.400 0.236 0.000 0.849 300 E CB 1.229 31.041 29.700 0.185 0.000 1.353 300 E HN 1.390 nan 8.360 nan 0.000 0.449 301 V N 0.050 120.119 119.914 0.258 0.000 3.556 301 V HA -0.183 3.936 4.120 -0.003 0.000 0.463 301 V C -1.025 175.196 176.094 0.213 0.000 0.681 301 V CA 1.519 63.963 62.300 0.240 0.000 1.957 301 V CB -1.396 30.649 31.823 0.370 0.000 2.397 301 V HN 0.741 nan 8.190 nan 0.000 0.496 302 E N 4.238 124.513 120.200 0.125 0.000 2.277 302 E HA 0.323 4.671 4.350 -0.003 0.000 0.266 302 E C 0.062 176.531 176.600 -0.219 0.000 0.901 302 E CA -0.897 55.508 56.400 0.008 0.000 0.782 302 E CB 1.838 31.649 29.700 0.185 0.000 1.228 302 E HN 0.696 nan 8.360 nan 0.000 0.424 303 W N 3.654 124.385 121.300 -0.949 0.000 2.560 303 W HA -0.139 4.519 4.660 -0.004 0.000 0.335 303 W C 0.180 176.507 176.519 -0.319 0.000 1.147 303 W CA 1.446 58.381 57.345 -0.684 0.000 1.277 303 W CB 0.545 29.391 29.460 -1.023 0.000 1.152 303 W HN 0.682 nan 8.180 nan 0.000 0.561 304 T N 2.342 116.447 114.554 -0.749 0.000 3.044 304 T HA 0.271 4.619 4.350 -0.003 0.000 0.260 304 T C 0.856 175.018 174.700 -0.896 0.000 1.019 304 T CA 0.242 61.950 62.100 -0.653 0.000 0.921 304 T CB 0.427 68.989 68.868 -0.511 0.000 1.053 304 T HN 0.444 nan 8.240 nan 0.000 0.533 305 G N 1.435 109.131 108.800 -1.840 0.000 2.504 305 G HA2 0.570 4.528 3.960 -0.003 0.000 0.257 305 G HA3 0.570 4.528 3.960 -0.003 0.000 0.257 305 G C 0.212 174.915 174.900 -0.328 0.000 1.451 305 G CA -0.547 43.803 45.100 -1.249 0.000 1.059 305 G HN 0.648 nan 8.290 nan 0.000 0.550 306 A N -2.290 120.593 122.820 0.104 0.000 2.540 306 A HA 0.392 4.710 4.320 -0.003 0.000 0.239 306 A C 0.208 178.034 177.584 0.403 0.000 1.061 306 A CA 0.893 52.974 52.037 0.073 0.000 0.758 306 A CB -0.860 18.165 19.000 0.040 0.000 0.991 306 A HN 1.269 nan 8.150 nan 0.000 0.502 307 W N 0.262 121.617 121.300 0.091 0.000 1.828 307 W HA -0.286 4.372 4.660 -0.003 0.000 0.253 307 W C 1.182 178.095 176.519 0.657 0.000 1.019 307 W CA 0.681 58.073 57.345 0.079 0.000 0.447 307 W CB -2.216 27.242 29.460 -0.003 0.000 2.033 307 W HN 1.124 nan 8.180 nan 0.000 1.268 308 S N 0.607 116.717 115.700 0.683 0.000 2.596 308 S HA 0.123 4.591 4.470 -0.003 0.000 0.260 308 S C 1.204 176.163 174.600 0.599 0.000 1.336 308 S CA 0.428 58.994 58.200 0.610 0.000 0.993 308 S CB 1.093 64.412 63.200 0.199 0.000 0.923 308 S HN 0.103 nan 8.310 nan 0.000 0.567 309 D N 1.254 121.909 120.400 0.425 0.000 2.157 309 D HA -0.094 4.544 4.640 -0.003 0.000 0.191 309 D C 1.502 177.920 176.300 0.197 0.000 1.004 309 D CA 1.999 56.156 54.000 0.261 0.000 0.854 309 D CB -0.521 40.381 40.800 0.170 0.000 0.936 309 D HN 0.564 nan 8.370 nan 0.000 0.446 310 S N -0.500 115.309 115.700 0.181 0.000 2.572 310 S HA 0.098 4.566 4.470 -0.003 0.000 0.228 310 S C 0.513 175.203 174.600 0.149 0.000 0.963 310 S CA -0.326 57.953 58.200 0.132 0.000 0.939 310 S CB 0.257 63.497 63.200 0.066 0.000 0.804 310 S HN 0.307 nan 8.310 nan 0.000 0.480 311 S N 1.442 117.279 115.700 0.228 0.000 2.603 311 S HA 0.216 4.684 4.470 -0.003 0.000 0.268 311 S C 1.342 175.990 174.600 0.079 0.000 1.317 311 S CA -0.109 58.149 58.200 0.097 0.000 1.012 311 S CB 1.176 64.386 63.200 0.017 0.000 0.926 311 S HN 0.289 nan 8.310 nan 0.000 0.539 312 S N 0.551 116.218 115.700 -0.055 0.000 2.489 312 S HA -0.040 4.428 4.470 -0.003 0.000 0.228 312 S C 1.212 175.717 174.600 -0.158 0.000 0.995 312 S CA 0.605 58.770 58.200 -0.057 0.000 0.934 312 S CB -0.671 62.495 63.200 -0.056 0.000 0.771 312 S HN 0.781 nan 8.310 nan 0.000 0.522 313 E N 1.454 121.374 120.200 -0.467 0.000 2.171 313 E HA -0.116 4.232 4.350 -0.003 0.000 0.197 313 E C 1.189 177.444 176.600 -0.575 0.000 0.997 313 E CA 1.551 57.431 56.400 -0.867 0.000 0.810 313 E CB -0.584 27.719 29.700 -2.328 0.000 0.738 313 E HN 0.819 nan 8.360 nan 0.000 0.467 314 W N 1.088 122.288 121.300 -0.166 0.000 2.421 314 W HA -0.075 4.584 4.660 -0.003 0.000 0.270 314 W C 1.603 178.164 176.519 0.070 0.000 1.233 314 W CA 0.304 57.687 57.345 0.065 0.000 1.226 314 W CB -0.223 29.290 29.460 0.088 0.000 1.121 314 W HN 0.053 nan 8.180 nan 0.000 0.579 315 N N 0.290 119.107 118.700 0.194 0.000 2.453 315 N HA -0.114 4.624 4.740 -0.003 0.000 0.183 315 N C 0.445 176.021 175.510 0.111 0.000 1.041 315 N CA 1.070 54.200 53.050 0.132 0.000 0.900 315 N CB -0.489 38.041 38.487 0.071 0.000 0.961 315 N HN 0.312 nan 8.380 nan 0.000 0.443 316 N N -0.371 118.406 118.700 0.129 0.000 2.214 316 N HA 0.062 4.800 4.740 -0.003 0.000 0.214 316 N C -0.374 175.234 175.510 0.163 0.000 1.132 316 N CA -0.216 52.882 53.050 0.079 0.000 0.856 316 N CB 1.045 39.493 38.487 -0.065 0.000 1.020 316 N HN 0.020 nan 8.380 nan 0.000 0.509 317 V N -2.612 117.454 119.914 0.253 0.000 2.881 317 V HA 0.471 4.590 4.120 -0.003 0.000 0.316 317 V C -0.041 176.171 176.094 0.196 0.000 1.070 317 V CA -1.304 61.156 62.300 0.266 0.000 0.976 317 V CB 1.573 33.613 31.823 0.362 0.000 1.038 317 V HN -0.022 nan 8.190 nan 0.000 0.446 318 D N 3.362 123.859 120.400 0.162 0.000 2.583 318 D HA 0.143 4.781 4.640 -0.003 0.000 0.232 318 D C -1.652 174.745 176.300 0.163 0.000 1.128 318 D CA -0.433 53.653 54.000 0.142 0.000 0.859 318 D CB 1.389 42.270 40.800 0.136 0.000 1.169 318 D HN 0.471 nan 8.370 nan 0.000 0.481 319 P HA -0.159 nan 4.420 nan 0.000 0.217 319 P C 0.602 177.986 177.300 0.139 0.000 1.148 319 P CA 0.983 64.163 63.100 0.134 0.000 0.828 319 P CB -0.032 31.736 31.700 0.114 0.000 0.783 320 Y N 0.771 121.103 120.300 0.052 0.000 2.184 320 Y HA -0.123 4.426 4.550 -0.003 0.000 0.290 320 Y C 2.244 178.170 175.900 0.043 0.000 1.129 320 Y CA 1.514 59.638 58.100 0.039 0.000 1.144 320 Y CB -0.510 37.968 38.460 0.030 0.000 0.995 320 Y HN -0.076 nan 8.280 nan 0.000 0.513 321 E N 0.009 120.286 120.200 0.127 0.000 2.086 321 E HA -0.346 4.003 4.350 -0.003 0.000 0.200 321 E C 2.314 178.918 176.600 0.007 0.000 1.012 321 E CA 1.651 58.084 56.400 0.055 0.000 0.812 321 E CB -0.269 29.502 29.700 0.119 0.000 0.743 321 E HN 0.401 nan 8.360 nan 0.000 0.453 322 R N 0.845 121.398 120.500 0.087 0.000 2.083 322 R HA -0.192 4.146 4.340 -0.003 0.000 0.237 322 R C 1.576 177.800 176.300 -0.127 0.000 1.137 322 R CA 2.153 58.308 56.100 0.092 0.000 0.951 322 R CB -0.029 30.375 30.300 0.173 0.000 0.851 322 R HN 0.088 nan 8.270 nan 0.000 0.434 323 D N -0.040 120.274 120.400 -0.143 0.000 2.224 323 D HA -0.100 4.538 4.640 -0.003 0.000 0.205 323 D C 1.725 177.888 176.300 -0.229 0.000 0.965 323 D CA 0.700 54.589 54.000 -0.185 0.000 0.852 323 D CB -0.026 40.678 40.800 -0.161 0.000 0.947 323 D HN 0.285 nan 8.370 nan 0.000 0.494 324 Q N -0.284 119.338 119.800 -0.297 0.000 2.435 324 Q HA 0.108 4.446 4.340 -0.003 0.000 0.207 324 Q C 1.943 177.879 176.000 -0.106 0.000 0.956 324 Q CA 0.337 55.994 55.803 -0.242 0.000 0.917 324 Q CB 0.721 29.272 28.738 -0.313 0.000 0.997 324 Q HN 0.387 nan 8.270 nan 0.000 0.497 325 L N -1.165 119.977 121.223 -0.134 0.000 2.641 325 L HA 0.216 4.555 4.340 -0.003 0.000 0.207 325 L C 1.061 177.886 176.870 -0.075 0.000 1.049 325 L CA -0.170 54.623 54.840 -0.078 0.000 0.866 325 L CB 0.456 42.334 42.059 -0.300 0.000 1.264 325 L HN -0.077 nan 8.230 nan 0.000 0.483 326 R N 1.820 122.027 120.500 -0.488 0.000 2.254 326 R HA 0.422 4.761 4.340 -0.003 0.000 0.318 326 R C -1.526 174.606 176.300 -0.280 0.000 1.031 326 R CA -0.024 55.684 56.100 -0.653 0.000 0.905 326 R CB 1.289 30.623 30.300 -1.610 0.000 1.050 326 R HN -0.121 nan 8.270 nan 0.000 0.456 327 V N 5.835 125.684 119.914 -0.109 0.000 2.407 327 V HA 0.272 4.390 4.120 -0.003 0.000 0.291 327 V C -0.043 176.038 176.094 -0.022 0.000 1.018 327 V CA -0.862 61.407 62.300 -0.051 0.000 0.842 327 V CB 1.682 33.505 31.823 -0.000 0.000 0.996 327 V HN 0.663 nan 8.190 nan 0.000 0.426 328 K N 4.955 125.335 120.400 -0.033 0.000 2.127 328 K HA 0.506 4.825 4.320 -0.003 0.000 0.261 328 K C -0.559 176.054 176.600 0.021 0.000 1.129 328 K CA -0.054 56.233 56.287 0.000 0.000 0.993 328 K CB 0.164 32.658 32.500 -0.009 0.000 1.410 328 K HN 0.502 nan 8.250 nan 0.000 0.380 329 M N 1.895 121.522 119.600 0.044 0.000 2.284 329 M HA 0.094 4.572 4.480 -0.003 0.000 0.281 329 M C -1.546 174.797 176.300 0.072 0.000 1.083 329 M CA -0.838 54.490 55.300 0.046 0.000 0.965 329 M CB 1.958 34.578 32.600 0.033 0.000 1.717 329 M HN 0.206 nan 8.290 nan 0.000 0.479 330 E N 2.679 122.919 120.200 0.067 0.000 1.881 330 E HA 0.234 4.582 4.350 -0.003 0.000 0.264 330 E C -0.600 176.051 176.600 0.085 0.000 1.243 330 E CA 0.447 56.898 56.400 0.086 0.000 0.965 330 E CB 0.027 29.769 29.700 0.071 0.000 1.055 330 E HN 0.538 nan 8.360 nan 0.000 0.412 331 D N 2.535 122.996 120.400 0.101 0.000 2.556 331 D HA 0.182 4.821 4.640 -0.003 0.000 0.237 331 D C 1.189 177.543 176.300 0.091 0.000 1.296 331 D CA 0.109 54.153 54.000 0.074 0.000 0.807 331 D CB 0.034 40.861 40.800 0.044 0.000 1.084 331 D HN 0.472 nan 8.370 nan 0.000 0.510 332 G N 0.448 109.345 108.800 0.161 0.000 2.245 332 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.264 332 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.264 332 G C 0.103 175.143 174.900 0.233 0.000 0.985 332 G CA 0.448 45.675 45.100 0.212 0.000 0.625 332 G HN 0.579 nan 8.290 nan 0.000 0.536 333 E N 0.100 120.379 120.200 0.131 0.000 2.191 333 E HA 0.660 5.008 4.350 -0.003 0.000 0.278 333 E C -0.178 176.485 176.600 0.105 0.000 0.972 333 E CA -1.069 55.305 56.400 -0.044 0.000 0.804 333 E CB 0.545 30.166 29.700 -0.133 0.000 1.110 333 E HN 0.597 nan 8.360 nan 0.000 0.394 334 F N 0.845 120.790 119.950 -0.008 0.000 2.668 334 F HA 0.580 5.106 4.527 -0.002 0.000 0.309 334 F C -1.663 174.140 175.800 0.005 0.000 1.117 334 F CA -1.397 56.672 58.000 0.114 0.000 0.951 334 F CB 0.556 39.733 39.000 0.295 0.000 1.323 334 F HN 0.317 nan 8.300 nan 0.000 0.451 335 W N 2.409 124.004 121.300 0.493 0.000 2.375 335 W HA 0.792 5.450 4.660 -0.003 0.000 0.336 335 W C -0.402 176.384 176.519 0.445 0.000 1.160 335 W CA -0.584 56.989 57.345 0.381 0.000 1.266 335 W CB 1.621 31.398 29.460 0.529 0.000 1.195 335 W HN 0.369 nan 8.180 nan 0.000 0.599 336 M N 1.688 121.545 119.600 0.428 0.000 2.593 336 M HA 0.284 4.763 4.480 -0.003 0.000 0.290 336 M C -0.066 176.312 176.300 0.130 0.000 1.244 336 M CA -1.038 54.394 55.300 0.220 0.000 0.857 336 M CB 2.261 34.785 32.600 -0.126 0.000 1.738 336 M HN 0.439 nan 8.290 nan 0.000 0.461 337 S N 0.233 116.012 115.700 0.132 0.000 2.576 337 S HA 0.168 4.637 4.470 -0.003 0.000 0.276 337 S C 0.609 175.271 174.600 0.103 0.000 1.339 337 S CA -0.470 57.724 58.200 -0.010 0.000 1.039 337 S CB 0.505 63.770 63.200 0.109 0.000 0.902 337 S HN 0.695 nan 8.310 nan 0.000 0.516 338 F N 2.414 122.332 119.950 -0.053 0.000 2.250 338 F HA -0.036 4.490 4.527 -0.002 0.000 0.301 338 F C 2.295 178.176 175.800 0.135 0.000 1.077 338 F CA 1.337 59.372 58.000 0.058 0.000 1.348 338 F CB -0.199 38.779 39.000 -0.036 0.000 1.040 338 F HN 0.664 nan 8.300 nan 0.000 0.509 339 R N 0.016 120.513 120.500 -0.006 0.000 2.066 339 R HA -0.135 4.203 4.340 -0.003 0.000 0.232 339 R C 1.906 178.172 176.300 -0.057 0.000 1.131 339 R CA 1.567 57.626 56.100 -0.069 0.000 0.955 339 R CB -0.507 29.808 30.300 0.026 0.000 0.851 339 R HN 0.239 nan 8.270 nan 0.000 0.432 340 D N 0.119 120.536 120.400 0.028 0.000 2.144 340 D HA -0.166 4.472 4.640 -0.003 0.000 0.200 340 D C 1.535 177.802 176.300 -0.056 0.000 0.978 340 D CA 0.874 54.887 54.000 0.023 0.000 0.833 340 D CB -0.207 40.656 40.800 0.105 0.000 0.961 340 D HN 0.065 nan 8.370 nan 0.000 0.470 341 F N 1.368 121.202 119.950 -0.192 0.000 2.095 341 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 341 F C 2.121 177.843 175.800 -0.129 0.000 1.104 341 F CA 1.371 59.281 58.000 -0.151 0.000 1.232 341 F CB -0.220 38.658 39.000 -0.203 0.000 0.987 341 F HN -0.163 nan 8.300 nan 0.000 0.475 342 M N 0.118 119.451 119.600 -0.444 0.000 2.296 342 M HA -0.128 4.351 4.480 -0.003 0.000 0.265 342 M C 2.183 178.312 176.300 -0.284 0.000 1.064 342 M CA 1.431 56.441 55.300 -0.484 0.000 1.109 342 M CB -1.143 31.171 32.600 -0.477 0.000 1.396 342 M HN 0.232 nan 8.290 nan 0.000 0.430 343 R N -0.289 120.098 120.500 -0.188 0.000 2.075 343 R HA -0.064 4.274 4.340 -0.003 0.000 0.226 343 R C 2.128 178.357 176.300 -0.119 0.000 1.114 343 R CA 0.797 56.833 56.100 -0.108 0.000 0.972 343 R CB 0.060 30.338 30.300 -0.036 0.000 0.869 343 R HN 0.355 nan 8.270 nan 0.000 0.437 344 E N 0.130 120.241 120.200 -0.149 0.000 2.057 344 E HA 0.019 4.367 4.350 -0.003 0.000 0.190 344 E C 0.392 176.771 176.600 -0.368 0.000 0.969 344 E CA 0.658 56.929 56.400 -0.215 0.000 0.812 344 E CB -0.082 29.483 29.700 -0.226 0.000 0.777 344 E HN 0.056 nan 8.360 nan 0.000 0.455 345 F N 1.068 120.785 119.950 -0.388 0.000 2.406 345 F HA 0.022 4.548 4.527 -0.001 0.000 0.327 345 F C 1.947 177.558 175.800 -0.315 0.000 1.153 345 F CA 0.416 58.183 58.000 -0.389 0.000 1.218 345 F CB 1.065 39.701 39.000 -0.607 0.000 1.215 345 F HN -0.084 nan 8.300 nan 0.000 0.570 346 T N -1.835 112.714 114.554 -0.009 0.000 2.999 346 T HA 0.199 4.548 4.350 -0.003 0.000 0.247 346 T C 0.380 175.124 174.700 0.073 0.000 1.012 346 T CA -0.317 61.782 62.100 -0.000 0.000 1.048 346 T CB 0.189 69.057 68.868 0.001 0.000 1.020 346 T HN 0.524 nan 8.240 nan 0.000 0.478 347 R N 0.152 120.729 120.500 0.129 0.000 2.628 347 R HA 0.707 5.045 4.340 -0.003 0.000 0.288 347 R C -2.138 174.304 176.300 0.236 0.000 0.980 347 R CA -1.045 55.176 56.100 0.201 0.000 0.891 347 R CB 1.708 32.102 30.300 0.158 0.000 1.188 347 R HN 0.213 nan 8.270 nan 0.000 0.450 348 L N 1.933 123.351 121.223 0.324 0.000 2.362 348 L HA 0.574 4.912 4.340 -0.003 0.000 0.271 348 L C -1.253 175.859 176.870 0.404 0.000 1.002 348 L CA -0.185 54.866 54.840 0.352 0.000 0.818 348 L CB 2.005 44.303 42.059 0.398 0.000 1.298 348 L HN 0.847 nan 8.230 nan 0.000 0.420 349 E N 4.412 124.796 120.200 0.307 0.000 2.248 349 E HA 0.554 4.903 4.350 -0.003 0.000 0.267 349 E C -1.664 175.074 176.600 0.230 0.000 0.877 349 E CA -0.645 55.932 56.400 0.297 0.000 0.759 349 E CB 1.724 31.568 29.700 0.240 0.000 1.182 349 E HN 0.672 nan 8.360 nan 0.000 0.418 350 I N 3.629 124.338 120.570 0.231 0.000 2.410 350 I HA 0.322 4.490 4.170 -0.003 0.000 0.286 350 I C -0.771 175.426 176.117 0.134 0.000 1.009 350 I CA -0.861 60.536 61.300 0.162 0.000 1.111 350 I CB 1.529 39.638 38.000 0.181 0.000 1.262 350 I HN 0.472 nan 8.210 nan 0.000 0.443 351 C N 4.976 124.340 119.300 0.107 0.000 2.255 351 C HA 0.383 4.841 4.460 -0.003 0.000 0.326 351 C C 0.459 175.482 174.990 0.056 0.000 1.258 351 C CA -0.808 58.271 59.018 0.103 0.000 1.676 351 C CB -0.845 26.983 27.740 0.147 0.000 2.314 351 C HN 0.714 nan 8.230 nan 0.000 0.509 352 N N 1.829 120.547 118.700 0.031 0.000 2.492 352 N HA 0.567 5.305 4.740 -0.003 0.000 0.289 352 N C -0.413 175.067 175.510 -0.050 0.000 1.133 352 N CA -0.719 52.331 53.050 -0.000 0.000 0.961 352 N CB 0.591 39.082 38.487 0.006 0.000 1.186 352 N HN 0.372 nan 8.380 nan 0.000 0.493 353 L N 0.719 121.910 121.223 -0.053 0.000 2.454 353 L HA 0.409 4.747 4.340 -0.003 0.000 0.256 353 L C 1.172 177.986 176.870 -0.094 0.000 1.136 353 L CA -0.234 54.549 54.840 -0.096 0.000 0.804 353 L CB 0.312 42.347 42.059 -0.040 0.000 1.181 353 L HN 0.713 nan 8.230 nan 0.000 0.469 354 T N 0.000 114.480 114.554 -0.123 0.000 3.816 354 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 354 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 354 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658