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 1zcm_1_A 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 AFEDFTGGVT EWYELRKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI DISSVLDMEA ITFKKLVKGH AYSVTGAKQV DATA SEQUENCE NYRGQVVSLI RMRNPWGEVE WTGAWSDSSS EWNNVDPYER DQLRVKMEDG DATA SEQUENCE EFWMSFRDFM REFTRLEICN L 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 0.000 175.579 175.510 0.115 0.000 1.280 33 N CA 0.000 53.088 53.050 0.064 0.000 0.885 33 N CB 0.000 38.519 38.487 0.052 0.000 1.341 34 A N 1.329 124.231 122.820 0.136 0.000 2.425 34 A HA 0.463 4.784 4.320 0.002 0.000 0.242 34 A C 0.112 177.795 177.584 0.165 0.000 1.077 34 A CA -0.105 52.058 52.037 0.211 0.000 0.781 34 A CB 0.071 19.225 19.000 0.257 0.000 1.020 34 A HN 0.572 nan 8.150 nan 0.000 0.494 35 I N 0.999 121.670 120.570 0.168 0.000 2.581 35 I HA 0.128 4.299 4.170 0.002 0.000 0.288 35 I C 0.632 176.839 176.117 0.149 0.000 1.047 35 I CA -0.053 61.323 61.300 0.127 0.000 1.374 35 I CB 0.869 38.929 38.000 0.100 0.000 1.423 35 I HN 0.615 nan 8.210 nan 0.000 0.549 36 K N 5.364 125.836 120.400 0.120 0.000 2.316 36 K HA 0.105 4.427 4.320 0.002 0.000 0.289 36 K C -0.587 176.109 176.600 0.161 0.000 1.070 36 K CA -0.399 55.971 56.287 0.140 0.000 0.928 36 K CB 0.314 32.867 32.500 0.090 0.000 1.039 36 K HN 0.290 nan 8.250 nan 0.000 0.480 37 Y N 4.247 124.598 120.300 0.086 0.000 2.632 37 Y HA -0.090 4.461 4.550 0.002 0.000 0.329 37 Y C 0.814 176.756 175.900 0.070 0.000 1.174 37 Y CA 0.295 58.440 58.100 0.074 0.000 1.469 37 Y CB 0.026 38.539 38.460 0.088 0.000 1.242 37 Y HN 0.652 nan 8.280 nan 0.000 0.540 38 L N 5.553 126.478 121.223 -0.497 0.000 4.179 38 L HA -0.368 3.973 4.340 0.002 0.000 0.418 38 L C 1.273 178.069 176.870 -0.123 0.000 1.168 38 L CA 0.845 55.462 54.840 -0.370 0.000 0.972 38 L CB -2.033 39.771 42.059 -0.424 0.000 2.005 38 L HN 1.144 nan 8.230 nan 0.000 0.935 39 G N -0.896 107.870 108.800 -0.056 0.000 2.168 39 G HA2 -0.319 3.643 3.960 0.002 0.000 0.263 39 G HA3 -0.319 3.643 3.960 0.002 0.000 0.263 39 G C 0.262 175.173 174.900 0.019 0.000 0.977 39 G CA 0.685 45.779 45.100 -0.009 0.000 0.659 39 G HN 0.584 nan 8.290 nan 0.000 0.533 40 Q N 0.698 120.527 119.800 0.049 0.000 2.293 40 Q HA 0.308 4.649 4.340 0.002 0.000 0.263 40 Q C -0.690 175.345 176.000 0.057 0.000 1.002 40 Q CA -0.133 55.714 55.803 0.073 0.000 0.910 40 Q CB 0.961 29.787 28.738 0.146 0.000 1.185 40 Q HN 0.284 nan 8.270 nan 0.000 0.401 41 D N 2.485 122.885 120.400 -0.001 0.000 2.443 41 D HA 0.003 4.644 4.640 0.002 0.000 0.221 41 D C 0.189 176.427 176.300 -0.104 0.000 1.097 41 D CA -0.230 53.752 54.000 -0.031 0.000 0.865 41 D CB 0.481 41.251 40.800 -0.050 0.000 1.034 41 D HN 0.621 nan 8.370 nan 0.000 0.511 42 Y N 4.310 124.477 120.300 -0.220 0.000 2.053 42 Y HA -0.274 4.277 4.550 0.002 0.000 0.277 42 Y C 1.833 177.518 175.900 -0.359 0.000 1.159 42 Y CA 1.714 59.602 58.100 -0.354 0.000 1.125 42 Y CB 0.301 38.445 38.460 -0.526 0.000 0.969 42 Y HN 0.347 nan 8.280 nan 0.000 0.492 43 E N 0.524 120.453 120.200 -0.451 0.000 2.085 43 E HA -0.281 4.070 4.350 0.002 0.000 0.194 43 E C 2.209 178.567 176.600 -0.404 0.000 0.994 43 E CA 1.561 57.664 56.400 -0.496 0.000 0.801 43 E CB -0.487 29.081 29.700 -0.220 0.000 0.743 43 E HN 0.716 nan 8.360 nan 0.000 0.453 44 Q N 0.235 119.868 119.800 -0.277 0.000 1.993 44 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 44 Q C 2.537 178.385 176.000 -0.253 0.000 0.984 44 Q CA 1.366 57.042 55.803 -0.210 0.000 0.837 44 Q CB -0.215 28.440 28.738 -0.139 0.000 0.902 44 Q HN 0.260 nan 8.270 nan 0.000 0.423 45 L N 0.339 121.378 121.223 -0.307 0.000 2.013 45 L HA -0.245 4.096 4.340 0.002 0.000 0.212 45 L C 2.947 179.580 176.870 -0.395 0.000 1.073 45 L CA 1.816 56.450 54.840 -0.343 0.000 0.753 45 L CB -0.627 41.110 42.059 -0.537 0.000 0.890 45 L HN 0.294 nan 8.230 nan 0.000 0.432 46 R N -0.013 120.146 120.500 -0.569 0.000 2.091 46 R HA -0.160 4.181 4.340 0.002 0.000 0.238 46 R C 2.225 178.308 176.300 -0.362 0.000 1.136 46 R CA 1.720 57.483 56.100 -0.561 0.000 0.959 46 R CB -0.215 29.562 30.300 -0.871 0.000 0.856 46 R HN 0.165 nan 8.270 nan 0.000 0.437 47 V N 0.872 120.595 119.914 -0.319 0.000 2.307 47 V HA -0.235 3.887 4.120 0.002 0.000 0.245 47 V C 2.571 178.572 176.094 -0.155 0.000 1.045 47 V CA 2.132 64.306 62.300 -0.210 0.000 1.024 47 V CB -0.627 31.088 31.823 -0.180 0.000 0.651 47 V HN 0.410 nan 8.190 nan 0.000 0.449 48 R N -0.742 119.668 120.500 -0.150 0.000 2.091 48 R HA -0.209 4.132 4.340 0.002 0.000 0.238 48 R C 2.294 178.547 176.300 -0.080 0.000 1.136 48 R CA 2.400 58.442 56.100 -0.098 0.000 0.959 48 R CB -0.588 29.662 30.300 -0.084 0.000 0.856 48 R HN 0.557 nan 8.270 nan 0.000 0.437 49 C N 0.052 119.293 119.300 -0.098 0.000 2.476 49 C HA -0.015 4.447 4.460 0.002 0.000 0.278 49 C C 2.470 177.412 174.990 -0.080 0.000 1.274 49 C CA 0.044 59.021 59.018 -0.068 0.000 1.713 49 C CB -0.906 26.794 27.740 -0.066 0.000 2.039 49 C HN 0.525 nan 8.230 nan 0.000 0.484 50 L N 1.664 122.817 121.223 -0.118 0.000 2.079 50 L HA -0.218 4.123 4.340 0.002 0.000 0.210 50 L C 2.805 179.638 176.870 -0.062 0.000 1.081 50 L CA 2.174 56.956 54.840 -0.097 0.000 0.752 50 L CB -0.814 41.171 42.059 -0.124 0.000 0.896 50 L HN 0.578 nan 8.230 nan 0.000 0.433 51 Q N -2.777 116.984 119.800 -0.064 0.000 2.245 51 Q HA -0.050 4.291 4.340 0.002 0.000 0.201 51 Q C 1.536 177.518 176.000 -0.031 0.000 0.955 51 Q CA 1.468 57.244 55.803 -0.045 0.000 0.870 51 Q CB -0.324 28.385 28.738 -0.050 0.000 0.945 51 Q HN 0.383 nan 8.270 nan 0.000 0.461 52 S N 0.359 116.040 115.700 -0.031 0.000 2.631 52 S HA 0.234 4.705 4.470 0.002 0.000 0.217 52 S C 0.991 175.585 174.600 -0.011 0.000 0.958 52 S CA 0.322 58.511 58.200 -0.018 0.000 0.920 52 S CB 0.348 63.539 63.200 -0.015 0.000 0.776 52 S HN 0.736 nan 8.310 nan 0.000 0.517 53 G N 2.904 111.697 108.800 -0.013 0.000 2.321 53 G HA2 -0.295 3.666 3.960 0.002 0.000 0.287 53 G HA3 -0.295 3.666 3.960 0.002 0.000 0.287 53 G C 0.250 175.153 174.900 0.006 0.000 1.018 53 G CA 0.844 45.944 45.100 -0.001 0.000 0.855 53 G HN 0.683 nan 8.290 nan 0.000 0.507 54 T N -2.581 111.970 114.554 -0.004 0.000 2.910 54 T HA 0.791 5.142 4.350 0.002 0.000 0.287 54 T C -0.018 174.678 174.700 -0.006 0.000 1.050 54 T CA -1.172 60.931 62.100 0.005 0.000 1.011 54 T CB 2.397 71.270 68.868 0.009 0.000 1.195 54 T HN 0.448 nan 8.240 nan 0.000 0.540 55 L N 1.222 122.452 121.223 0.012 0.000 2.325 55 L HA 0.547 4.888 4.340 0.002 0.000 0.278 55 L C -0.210 176.703 176.870 0.070 0.000 1.023 55 L CA -1.206 53.637 54.840 0.005 0.000 0.811 55 L CB 1.359 43.440 42.059 0.036 0.000 1.249 55 L HN 0.655 nan 8.230 nan 0.000 0.431 56 F N 3.293 123.191 119.950 -0.087 0.000 2.602 56 F HA 0.151 4.679 4.527 0.002 0.000 0.367 56 F C 0.161 175.972 175.800 0.018 0.000 1.126 56 F CA 0.014 57.991 58.000 -0.039 0.000 1.321 56 F CB 0.271 39.243 39.000 -0.046 0.000 1.094 56 F HN 0.362 nan 8.300 nan 0.000 0.594 57 R N 4.253 124.322 120.500 -0.718 0.000 2.473 57 R HA 0.135 4.476 4.340 0.002 0.000 0.303 57 R C -1.444 174.235 176.300 -1.035 0.000 1.002 57 R CA -0.945 54.773 56.100 -0.637 0.000 0.884 57 R CB 1.106 31.233 30.300 -0.288 0.000 1.173 57 R HN 0.515 nan 8.270 nan 0.000 0.464 58 D N 2.806 122.641 120.400 -0.942 0.000 2.344 58 D HA 0.003 4.644 4.640 0.002 0.000 0.253 58 D C 0.645 176.832 176.300 -0.188 0.000 1.255 58 D CA 0.260 53.930 54.000 -0.550 0.000 0.894 58 D CB 0.852 41.606 40.800 -0.077 0.000 1.067 58 D HN 0.483 nan 8.370 nan 0.000 0.492 59 E N 2.404 122.541 120.200 -0.104 0.000 2.204 59 E HA -0.129 4.222 4.350 0.002 0.000 0.194 59 E C 1.479 178.098 176.600 0.032 0.000 0.989 59 E CA 0.730 57.106 56.400 -0.039 0.000 0.824 59 E CB 0.120 29.814 29.700 -0.010 0.000 0.756 59 E HN 0.538 nan 8.360 nan 0.000 0.477 60 A N 0.292 123.179 122.820 0.110 0.000 2.206 60 A HA 0.021 4.343 4.320 0.002 0.000 0.211 60 A C 0.692 178.455 177.584 0.297 0.000 1.158 60 A CA 0.316 52.454 52.037 0.168 0.000 0.761 60 A CB -0.062 19.047 19.000 0.182 0.000 0.801 60 A HN 0.300 nan 8.150 nan 0.000 0.473 61 F N 0.330 120.303 119.950 0.038 0.000 3.098 61 F HA 0.251 4.779 4.527 0.002 0.000 0.403 61 F C -2.841 172.919 175.800 -0.066 0.000 1.195 61 F CA -1.719 56.300 58.000 0.032 0.000 1.220 61 F CB 1.408 40.471 39.000 0.106 0.000 2.443 61 F HN -0.025 nan 8.300 nan 0.000 0.632 62 P HA 0.173 nan 4.420 nan 0.000 0.272 62 P C -2.604 174.228 177.300 -0.780 0.000 1.230 62 P CA -1.315 61.536 63.100 -0.414 0.000 0.788 62 P CB 0.492 32.024 31.700 -0.279 0.000 0.949 63 P HA 0.023 nan 4.420 nan 0.000 0.231 63 P C -0.065 176.431 177.300 -1.340 0.000 1.756 63 P CA 0.215 62.253 63.100 -1.770 0.000 0.990 63 P CB -0.389 30.714 31.700 -0.995 0.000 1.973 64 V N -2.033 117.367 119.914 -0.857 0.000 3.074 64 V HA 0.544 4.665 4.120 0.002 0.000 0.314 64 V C -1.951 174.157 176.094 0.023 0.000 1.117 64 V CA -2.781 59.346 62.300 -0.289 0.000 1.014 64 V CB 1.417 33.116 31.823 -0.206 0.000 1.057 64 V HN -0.221 nan 8.190 nan 0.000 0.438 65 P HA -0.213 nan 4.420 nan 0.000 0.216 65 P C 1.663 179.074 177.300 0.185 0.000 1.154 65 P CA 2.170 65.384 63.100 0.191 0.000 0.865 65 P CB 0.126 31.902 31.700 0.127 0.000 0.789 66 Q N -0.725 119.147 119.800 0.120 0.000 2.226 66 Q HA -0.118 4.223 4.340 0.002 0.000 0.204 66 Q C 1.787 177.896 176.000 0.180 0.000 0.975 66 Q CA 1.570 57.460 55.803 0.146 0.000 0.866 66 Q CB -0.414 28.382 28.738 0.097 0.000 0.915 66 Q HN 0.101 nan 8.270 nan 0.000 0.440 67 S N 0.084 115.836 115.700 0.087 0.000 2.461 67 S HA 0.032 4.504 4.470 0.002 0.000 0.228 67 S C 1.647 176.512 174.600 0.443 0.000 1.005 67 S CA 0.436 58.641 58.200 0.007 0.000 0.942 67 S CB 0.043 62.846 63.200 -0.662 0.000 0.776 67 S HN 0.364 nan 8.310 nan 0.000 0.514 68 L N 0.115 121.639 121.223 0.502 0.000 2.049 68 L HA 0.240 4.581 4.340 0.002 0.000 0.203 68 L C 1.342 178.419 176.870 0.344 0.000 1.074 68 L CA 0.743 55.889 54.840 0.510 0.000 0.749 68 L CB -0.324 41.959 42.059 0.374 0.000 0.907 68 L HN 0.441 nan 8.230 nan 0.000 0.439 69 G N -2.651 106.296 108.800 0.244 0.000 2.342 69 G HA2 0.213 4.174 3.960 0.002 0.000 0.297 69 G HA3 0.213 4.174 3.960 0.002 0.000 0.297 69 G C -1.056 173.910 174.900 0.110 0.000 1.313 69 G CA 0.000 45.150 45.100 0.083 0.000 0.830 69 G HN 0.065 nan 8.290 nan 0.000 0.506 70 Y N -1.766 118.610 120.300 0.127 0.000 2.512 70 Y HA 0.541 5.092 4.550 0.002 0.000 0.268 70 Y C 1.802 177.753 175.900 0.084 0.000 1.102 70 Y CA 0.587 58.746 58.100 0.099 0.000 1.261 70 Y CB 0.516 39.029 38.460 0.088 0.000 1.250 70 Y HN 0.590 nan 8.280 nan 0.000 0.506 71 K N 0.604 120.857 120.400 -0.244 0.000 2.847 71 K HA 0.117 4.438 4.320 0.002 0.000 0.251 71 K C 0.982 177.538 176.600 -0.074 0.000 1.299 71 K CA 0.581 56.835 56.287 -0.055 0.000 0.926 71 K CB 0.074 32.587 32.500 0.021 0.000 1.824 71 K HN -0.086 nan 8.250 nan 0.000 0.388 72 D N 1.003 121.338 120.400 -0.109 0.000 2.309 72 D HA -0.070 4.572 4.640 0.002 0.000 0.212 72 D C 1.096 177.377 176.300 -0.032 0.000 0.968 72 D CA 1.046 55.019 54.000 -0.046 0.000 0.882 72 D CB 0.367 41.149 40.800 -0.030 0.000 0.918 72 D HN 0.255 nan 8.370 nan 0.000 0.503 73 L N 0.010 121.187 121.223 -0.076 0.000 3.122 73 L HA 0.284 4.625 4.340 0.002 0.000 0.274 73 L C 1.163 178.043 176.870 0.015 0.000 1.222 73 L CA -0.505 54.334 54.840 -0.002 0.000 1.028 73 L CB 1.066 43.144 42.059 0.031 0.000 1.386 73 L HN -0.179 nan 8.230 nan 0.000 0.578 74 G N 0.566 109.364 108.800 -0.004 0.000 2.636 74 G HA2 0.149 4.110 3.960 0.002 0.000 0.246 74 G HA3 0.149 4.110 3.960 0.002 0.000 0.246 74 G C -1.721 173.222 174.900 0.073 0.000 1.216 74 G CA -0.709 44.421 45.100 0.050 0.000 0.854 74 G HN -0.006 nan 8.290 nan 0.000 0.572 75 P HA -0.132 nan 4.420 nan 0.000 0.217 75 P C 0.790 178.130 177.300 0.068 0.000 1.151 75 P CA 1.357 64.506 63.100 0.081 0.000 0.849 75 P CB 0.101 31.847 31.700 0.077 0.000 0.787 76 N N -1.189 117.547 118.700 0.061 0.000 2.635 76 N HA 0.181 4.922 4.740 0.002 0.000 0.307 76 N C -0.544 174.995 175.510 0.048 0.000 1.433 76 N CA -0.171 52.911 53.050 0.053 0.000 0.973 76 N CB 0.288 38.803 38.487 0.047 0.000 1.304 76 N HN -0.025 nan 8.380 nan 0.000 0.507 77 S N -0.187 115.542 115.700 0.050 0.000 2.501 77 S HA 0.207 4.678 4.470 0.002 0.000 0.301 77 S C 1.272 175.903 174.600 0.051 0.000 1.096 77 S CA -0.708 57.516 58.200 0.041 0.000 1.063 77 S CB 1.235 64.454 63.200 0.032 0.000 1.042 77 S HN 0.339 nan 8.310 nan 0.000 0.494 78 S N 4.011 119.734 115.700 0.038 0.000 2.447 78 S HA -0.005 4.466 4.470 0.002 0.000 0.233 78 S C 1.348 175.986 174.600 0.064 0.000 1.006 78 S CA 0.506 58.732 58.200 0.044 0.000 0.957 78 S CB -0.365 62.829 63.200 -0.009 0.000 0.773 78 S HN 0.781 nan 8.310 nan 0.000 0.507 79 K N 1.285 121.711 120.400 0.043 0.000 2.283 79 K HA -0.035 4.286 4.320 0.002 0.000 0.202 79 K C 1.837 178.461 176.600 0.039 0.000 1.048 79 K CA 1.489 57.798 56.287 0.037 0.000 0.948 79 K CB -0.388 32.130 32.500 0.030 0.000 0.742 79 K HN 0.744 nan 8.250 nan 0.000 0.458 80 T N -2.408 112.178 114.554 0.053 0.000 3.107 80 T HA -0.032 4.319 4.350 0.002 0.000 0.249 80 T C 0.375 175.089 174.700 0.023 0.000 1.096 80 T CA -0.517 61.596 62.100 0.022 0.000 1.012 80 T CB -0.486 68.407 68.868 0.041 0.000 0.977 80 T HN 0.140 nan 8.240 nan 0.000 0.527 81 Y N 2.519 122.789 120.300 -0.049 0.000 2.729 81 Y HA 0.329 4.880 4.550 0.002 0.000 0.331 81 Y C 1.434 177.291 175.900 -0.072 0.000 1.208 81 Y CA 0.824 58.895 58.100 -0.048 0.000 1.521 81 Y CB -0.332 38.102 38.460 -0.043 0.000 1.233 81 Y HN 0.407 nan 8.280 nan 0.000 0.539 82 G N 5.452 113.833 108.800 -0.698 0.000 2.184 82 G HA2 -0.319 3.643 3.960 0.002 0.000 0.264 82 G HA3 -0.319 3.643 3.960 0.002 0.000 0.264 82 G C 0.089 174.794 174.900 -0.324 0.000 0.975 82 G CA 0.163 44.901 45.100 -0.603 0.000 0.642 82 G HN 0.729 nan 8.290 nan 0.000 0.536 83 I N 1.223 121.639 120.570 -0.257 0.000 2.452 83 I HA 0.318 4.490 4.170 0.002 0.000 0.287 83 I C 0.691 176.671 176.117 -0.229 0.000 1.079 83 I CA 0.212 61.345 61.300 -0.278 0.000 1.387 83 I CB 0.790 38.610 38.000 -0.300 0.000 1.404 83 I HN 0.062 nan 8.210 nan 0.000 0.522 84 K N 4.829 125.084 120.400 -0.242 0.000 2.352 84 K HA 0.505 4.827 4.320 0.002 0.000 0.240 84 K C -1.657 174.836 176.600 -0.178 0.000 1.017 84 K CA -0.767 55.454 56.287 -0.111 0.000 0.851 84 K CB 1.866 34.330 32.500 -0.060 0.000 1.261 84 K HN 0.309 nan 8.250 nan 0.000 0.451 85 W N 1.535 122.817 121.300 -0.029 0.000 2.417 85 W HA 0.430 5.092 4.660 0.002 0.000 0.315 85 W C -0.300 176.225 176.519 0.009 0.000 1.045 85 W CA -0.351 56.997 57.345 0.004 0.000 1.221 85 W CB 1.301 30.773 29.460 0.020 0.000 1.309 85 W HN 0.173 nan 8.180 nan 0.000 0.453 86 K N 2.642 123.162 120.400 0.200 0.000 2.502 86 K HA 0.512 4.833 4.320 0.002 0.000 0.257 86 K C -0.332 176.345 176.600 0.129 0.000 0.938 86 K CA -1.265 55.101 56.287 0.132 0.000 0.819 86 K CB 2.725 35.251 32.500 0.044 0.000 1.333 86 K HN 0.351 nan 8.250 nan 0.000 0.434 87 R N 1.498 122.071 120.500 0.122 0.000 2.531 87 R HA 0.142 4.484 4.340 0.002 0.000 0.273 87 R C -1.867 174.382 176.300 -0.085 0.000 1.070 87 R CA -1.810 54.366 56.100 0.126 0.000 1.112 87 R CB 0.285 30.727 30.300 0.238 0.000 1.049 87 R HN 0.253 nan 8.270 nan 0.000 0.508 88 P HA -0.167 nan 4.420 nan 0.000 0.218 88 P C 0.969 177.929 177.300 -0.567 0.000 1.148 88 P CA 1.406 63.973 63.100 -0.888 0.000 0.822 88 P CB 0.127 30.653 31.700 -1.956 0.000 0.784 89 T N -3.885 110.466 114.554 -0.338 0.000 3.113 89 T HA -0.019 4.332 4.350 0.002 0.000 0.263 89 T C 1.348 175.996 174.700 -0.087 0.000 1.143 89 T CA 0.833 62.811 62.100 -0.204 0.000 1.090 89 T CB -0.616 68.197 68.868 -0.092 0.000 0.922 89 T HN 0.238 nan 8.240 nan 0.000 0.521 90 E N -0.012 120.148 120.200 -0.067 0.000 2.476 90 E HA 0.317 4.669 4.350 0.002 0.000 0.199 90 E C 1.532 178.104 176.600 -0.047 0.000 1.021 90 E CA -0.040 56.346 56.400 -0.024 0.000 0.907 90 E CB 0.217 29.928 29.700 0.017 0.000 0.974 90 E HN 0.469 nan 8.360 nan 0.000 0.489 91 L N -0.101 121.067 121.223 -0.092 0.000 2.445 91 L HA 0.251 4.592 4.340 0.002 0.000 0.207 91 L C 0.600 177.438 176.870 -0.054 0.000 1.053 91 L CA 0.372 55.173 54.840 -0.066 0.000 0.841 91 L CB 0.394 42.417 42.059 -0.060 0.000 1.074 91 L HN -0.015 nan 8.230 nan 0.000 0.479 92 L N -1.556 119.614 121.223 -0.088 0.000 2.333 92 L HA 0.345 4.686 4.340 0.002 0.000 0.263 92 L C 1.244 178.071 176.870 -0.071 0.000 1.014 92 L CA -0.354 54.453 54.840 -0.055 0.000 0.820 92 L CB 1.961 44.010 42.059 -0.017 0.000 1.352 92 L HN -0.038 nan 8.230 nan 0.000 0.421 93 S N -0.459 115.218 115.700 -0.038 0.000 2.383 93 S HA -0.132 4.339 4.470 0.002 0.000 0.227 93 S C 0.744 175.322 174.600 -0.038 0.000 1.026 93 S CA 0.938 59.120 58.200 -0.030 0.000 0.981 93 S CB -0.246 62.949 63.200 -0.009 0.000 0.818 93 S HN 0.797 nan 8.310 nan 0.000 0.472 94 N N 2.249 120.932 118.700 -0.028 0.000 2.791 94 N HA 0.305 5.046 4.740 0.002 0.000 0.265 94 N C -3.080 172.423 175.510 -0.011 0.000 1.580 94 N CA -1.563 51.481 53.050 -0.011 0.000 0.809 94 N CB 1.245 39.749 38.487 0.029 0.000 1.178 94 N HN 0.252 nan 8.380 nan 0.000 0.499 95 P HA 0.068 nan 4.420 nan 0.000 0.272 95 P C -1.067 176.259 177.300 0.043 0.000 1.223 95 P CA 0.041 63.037 63.100 -0.174 0.000 0.784 95 P CB 1.171 32.348 31.700 -0.871 0.000 0.923 96 Q N 1.083 121.081 119.800 0.329 0.000 2.365 96 Q HA 0.237 4.578 4.340 0.002 0.000 0.269 96 Q C 0.255 176.749 176.000 0.823 0.000 1.061 96 Q CA -0.700 55.428 55.803 0.541 0.000 0.816 96 Q CB 1.746 30.676 28.738 0.320 0.000 1.325 96 Q HN 0.407 nan 8.270 nan 0.000 0.446 97 F N 1.766 122.110 119.950 0.655 0.000 2.074 97 F HA 0.146 4.675 4.527 0.002 0.000 0.293 97 F C 0.413 176.466 175.800 0.422 0.000 1.116 97 F CA 1.123 59.428 58.000 0.509 0.000 1.212 97 F CB 0.510 39.662 39.000 0.253 0.000 0.998 97 F HN 0.454 nan 8.300 nan 0.000 0.471 98 I N 0.723 121.458 120.570 0.276 0.000 2.498 98 I HA 0.344 4.515 4.170 0.002 0.000 0.290 98 I C -1.382 174.817 176.117 0.137 0.000 1.032 98 I CA -0.956 60.394 61.300 0.084 0.000 1.073 98 I CB 2.245 40.130 38.000 -0.192 0.000 1.251 98 I HN -0.427 nan 8.210 nan 0.000 0.426 99 V N 4.319 124.307 119.914 0.124 0.000 2.531 99 V HA 0.299 4.420 4.120 0.002 0.000 0.301 99 V C -0.366 175.771 176.094 0.073 0.000 1.034 99 V CA -0.617 61.742 62.300 0.099 0.000 0.865 99 V CB 1.636 33.511 31.823 0.086 0.000 0.995 99 V HN 0.850 nan 8.190 nan 0.000 0.424 100 D N 3.362 123.800 120.400 0.062 0.000 2.701 100 D HA -0.154 4.487 4.640 0.002 0.000 0.235 100 D C 0.737 177.062 176.300 0.042 0.000 1.155 100 D CA 1.851 55.882 54.000 0.050 0.000 0.649 100 D CB -0.859 39.968 40.800 0.045 0.000 1.050 100 D HN 1.569 nan 8.370 nan 0.000 0.425 101 G N -0.878 107.939 108.800 0.029 0.000 2.787 101 G HA2 0.204 4.165 3.960 0.002 0.000 0.685 101 G HA3 0.204 4.165 3.960 0.002 0.000 0.685 101 G C -0.029 174.821 174.900 -0.085 0.000 1.437 101 G CA -0.008 45.085 45.100 -0.010 0.000 0.872 101 G HN 1.085 nan 8.290 nan 0.000 0.566 102 A N 1.214 123.868 122.820 -0.278 0.000 2.506 102 A HA 0.832 5.153 4.320 0.002 0.000 0.320 102 A C 0.878 178.354 177.584 -0.181 0.000 1.424 102 A CA 1.077 52.752 52.037 -0.603 0.000 1.044 102 A CB -0.109 17.970 19.000 -1.535 0.000 1.140 102 A HN 2.305 nan 8.150 nan 0.000 0.538 103 T N -0.943 113.688 114.554 0.128 0.000 2.910 103 T HA 0.465 4.816 4.350 0.002 0.000 0.287 103 T C 1.215 176.012 174.700 0.162 0.000 1.050 103 T CA -0.509 61.651 62.100 0.099 0.000 1.011 103 T CB 1.098 69.997 68.868 0.052 0.000 1.195 103 T HN 0.662 nan 8.240 nan 0.000 0.540 104 R N 0.022 120.560 120.500 0.063 0.000 2.152 104 R HA -0.078 4.264 4.340 0.002 0.000 0.232 104 R C 1.705 178.002 176.300 -0.006 0.000 1.117 104 R CA 1.901 58.016 56.100 0.024 0.000 0.981 104 R CB -1.665 28.620 30.300 -0.024 0.000 0.870 104 R HN 0.780 nan 8.270 nan 0.000 0.451 105 T N -1.273 113.283 114.554 0.002 0.000 3.113 105 T HA -0.011 4.340 4.350 0.002 0.000 0.263 105 T C 0.653 175.320 174.700 -0.054 0.000 1.143 105 T CA 0.813 62.900 62.100 -0.021 0.000 1.090 105 T CB -0.043 68.823 68.868 -0.004 0.000 0.922 105 T HN 0.190 nan 8.240 nan 0.000 0.521 106 D N 1.006 121.383 120.400 -0.039 0.000 2.340 106 D HA 0.133 4.774 4.640 0.002 0.000 0.220 106 D C 0.091 176.183 176.300 -0.347 0.000 1.039 106 D CA 0.121 54.027 54.000 -0.157 0.000 0.866 106 D CB 0.159 40.936 40.800 -0.038 0.000 0.913 106 D HN 0.406 nan 8.370 nan 0.000 0.523 107 I N 1.663 122.078 120.570 -0.258 0.000 2.388 107 I HA 0.171 4.342 4.170 0.002 0.000 0.281 107 I C -0.474 175.486 176.117 -0.263 0.000 1.046 107 I CA -0.604 60.516 61.300 -0.300 0.000 1.187 107 I CB 0.551 38.423 38.000 -0.213 0.000 1.351 107 I HN -0.156 nan 8.210 nan 0.000 0.472 108 C N 5.371 124.433 119.300 -0.396 0.000 2.344 108 C HA 0.328 4.789 4.460 0.002 0.000 0.326 108 C C 0.665 175.380 174.990 -0.457 0.000 1.201 108 C CA -0.870 57.892 59.018 -0.427 0.000 1.410 108 C CB 1.103 28.459 27.740 -0.640 0.000 2.070 108 C HN 0.698 nan 8.230 nan 0.000 0.445 109 Q N 1.487 121.220 119.800 -0.112 0.000 2.369 109 Q HA 0.377 4.718 4.340 0.002 0.000 0.295 109 Q C 0.723 176.762 176.000 0.066 0.000 1.075 109 Q CA 0.845 56.661 55.803 0.022 0.000 0.941 109 Q CB 0.693 29.577 28.738 0.243 0.000 1.260 109 Q HN 0.943 nan 8.270 nan 0.000 0.417 110 G N 0.771 109.652 108.800 0.135 0.000 3.008 110 G HA2 0.515 4.477 3.960 0.002 0.000 0.181 110 G HA3 0.515 4.477 3.960 0.002 0.000 0.181 110 G C -0.912 174.067 174.900 0.131 0.000 1.309 110 G CA -0.168 45.034 45.100 0.169 0.000 1.009 110 G HN 0.746 nan 8.290 nan 0.000 0.584 111 A N -0.389 122.503 122.820 0.120 0.000 3.029 111 A HA 0.559 4.880 4.320 0.002 0.000 0.251 111 A C -0.400 177.348 177.584 0.274 0.000 1.749 111 A CA 0.212 52.319 52.037 0.116 0.000 1.386 111 A CB -1.029 17.970 19.000 -0.003 0.000 1.043 111 A HN 0.714 nan 8.150 nan 0.000 0.638 112 L N -0.966 120.396 121.223 0.231 0.000 2.505 112 L HA 0.642 4.983 4.340 0.002 0.000 0.259 112 L C 0.504 177.461 176.870 0.144 0.000 0.952 112 L CA 0.044 54.982 54.840 0.164 0.000 0.840 112 L CB 1.813 43.892 42.059 0.033 0.000 1.358 112 L HN 0.187 nan 8.230 nan 0.000 0.409 113 G N 1.330 110.221 108.800 0.151 0.000 3.397 113 G HA2 0.148 4.109 3.960 0.002 0.000 0.248 113 G HA3 0.148 4.109 3.960 0.002 0.000 0.248 113 G C -0.066 174.985 174.900 0.252 0.000 1.284 113 G CA 0.367 45.589 45.100 0.204 0.000 1.570 113 G HN 0.712 nan 8.290 nan 0.000 0.587 114 D N -0.452 120.017 120.400 0.114 0.000 2.895 114 D HA -0.025 4.616 4.640 0.002 0.000 0.258 114 D C 1.894 177.997 176.300 -0.329 0.000 1.311 114 D CA -0.373 53.536 54.000 -0.151 0.000 0.843 114 D CB -0.902 39.704 40.800 -0.323 0.000 1.055 114 D HN 0.234 nan 8.370 nan 0.000 0.486 115 C N -0.744 118.551 119.300 -0.008 0.000 2.413 115 C HA -0.093 4.368 4.460 0.002 0.000 0.277 115 C C 2.601 177.478 174.990 -0.189 0.000 1.265 115 C CA 0.552 59.531 59.018 -0.066 0.000 1.752 115 C CB -1.602 26.148 27.740 0.018 0.000 1.998 115 C HN 0.650 nan 8.230 nan 0.000 0.489 116 W N 2.057 123.264 121.300 -0.155 0.000 2.335 116 W HA -0.115 4.547 4.660 0.003 0.000 0.311 116 W C 2.111 178.478 176.519 -0.252 0.000 1.213 116 W CA 1.095 58.309 57.345 -0.218 0.000 1.274 116 W CB -1.700 27.646 29.460 -0.189 0.000 1.148 116 W HN 0.369 nan 8.180 nan 0.000 0.498 117 L N 1.284 121.790 121.223 -1.195 0.000 2.027 117 L HA -0.121 4.220 4.340 0.002 0.000 0.206 117 L C 2.444 178.999 176.870 -0.525 0.000 1.074 117 L CA 1.780 55.937 54.840 -1.138 0.000 0.745 117 L CB -1.238 39.822 42.059 -1.664 0.000 0.898 117 L HN -0.148 nan 8.230 nan 0.000 0.433 118 L N 0.227 121.178 121.223 -0.453 0.000 2.046 118 L HA -0.093 4.248 4.340 0.002 0.000 0.208 118 L C 2.747 179.507 176.870 -0.183 0.000 1.077 118 L CA 1.956 56.633 54.840 -0.271 0.000 0.747 118 L CB -1.845 40.077 42.059 -0.227 0.000 0.896 118 L HN 0.390 nan 8.230 nan 0.000 0.432 119 A N -0.805 121.899 122.820 -0.192 0.000 1.933 119 A HA -0.129 4.192 4.320 0.002 0.000 0.218 119 A C 2.485 180.078 177.584 0.016 0.000 1.175 119 A CA 1.715 53.682 52.037 -0.117 0.000 0.628 119 A CB -0.748 18.161 19.000 -0.151 0.000 0.814 119 A HN 0.391 nan 8.150 nan 0.000 0.444 120 A N -0.059 122.759 122.820 -0.003 0.000 1.898 120 A HA -0.021 4.300 4.320 0.002 0.000 0.216 120 A C 2.093 179.843 177.584 0.276 0.000 1.181 120 A CA 1.396 53.600 52.037 0.277 0.000 0.620 120 A CB -0.542 18.578 19.000 0.201 0.000 0.819 120 A HN 0.491 nan 8.150 nan 0.000 0.442 121 I N -0.201 120.422 120.570 0.088 0.000 2.226 121 I HA -0.260 3.911 4.170 0.002 0.000 0.245 121 I C 2.957 179.049 176.117 -0.043 0.000 1.100 121 I CA 1.012 62.231 61.300 -0.135 0.000 1.374 121 I CB -0.364 37.535 38.000 -0.168 0.000 1.057 121 I HN 0.349 nan 8.210 nan 0.000 0.413 122 A N 0.108 122.916 122.820 -0.019 0.000 1.902 122 A HA -0.194 4.127 4.320 0.002 0.000 0.217 122 A C 2.492 180.077 177.584 0.002 0.000 1.181 122 A CA 2.202 54.233 52.037 -0.010 0.000 0.623 122 A CB -0.687 18.287 19.000 -0.044 0.000 0.818 122 A HN 0.376 nan 8.150 nan 0.000 0.443 123 S N -0.610 115.120 115.700 0.051 0.000 2.383 123 S HA -0.116 4.355 4.470 0.002 0.000 0.227 123 S C 1.852 176.444 174.600 -0.012 0.000 1.026 123 S CA 1.274 59.493 58.200 0.032 0.000 0.981 123 S CB -0.421 62.855 63.200 0.128 0.000 0.818 123 S HN 0.532 nan 8.310 nan 0.000 0.472 124 L N 2.547 123.774 121.223 0.005 0.000 2.043 124 L HA -0.155 4.186 4.340 0.002 0.000 0.212 124 L C 2.481 179.305 176.870 -0.078 0.000 1.075 124 L CA 2.436 57.242 54.840 -0.057 0.000 0.752 124 L CB -1.594 40.340 42.059 -0.210 0.000 0.891 124 L HN 0.491 nan 8.230 nan 0.000 0.432 125 T N -2.927 111.587 114.554 -0.067 0.000 2.918 125 T HA -0.211 4.140 4.350 0.002 0.000 0.271 125 T C 1.816 176.478 174.700 -0.062 0.000 1.104 125 T CA 1.695 63.751 62.100 -0.073 0.000 1.114 125 T CB -0.807 68.050 68.868 -0.019 0.000 0.855 125 T HN 0.469 nan 8.240 nan 0.000 0.518 126 L N 0.224 121.412 121.223 -0.058 0.000 2.418 126 L HA 0.256 4.597 4.340 0.002 0.000 0.218 126 L C 1.305 178.141 176.870 -0.057 0.000 1.125 126 L CA 0.285 55.089 54.840 -0.060 0.000 0.835 126 L CB -0.393 41.621 42.059 -0.076 0.000 0.953 126 L HN 0.301 nan 8.230 nan 0.000 0.454 127 N N 0.058 118.726 118.700 -0.055 0.000 2.589 127 N HA 0.004 4.746 4.740 0.002 0.000 0.232 127 N C 0.528 176.022 175.510 -0.027 0.000 1.015 127 N CA -0.180 52.843 53.050 -0.045 0.000 0.931 127 N CB 0.790 39.252 38.487 -0.042 0.000 1.150 127 N HN -0.057 nan 8.380 nan 0.000 0.512 128 D N 1.642 122.031 120.400 -0.018 0.000 2.123 128 D HA -0.152 4.489 4.640 0.002 0.000 0.196 128 D C 1.257 177.594 176.300 0.062 0.000 0.992 128 D CA 1.570 55.588 54.000 0.030 0.000 0.833 128 D CB 0.339 41.132 40.800 -0.012 0.000 0.954 128 D HN 0.519 nan 8.370 nan 0.000 0.455 129 T N 0.223 114.765 114.554 -0.021 0.000 2.737 129 T HA -0.072 4.280 4.350 0.002 0.000 0.265 129 T C 1.789 176.477 174.700 -0.020 0.000 1.038 129 T CA 0.357 62.430 62.100 -0.044 0.000 1.144 129 T CB -0.098 68.731 68.868 -0.065 0.000 0.866 129 T HN 0.104 nan 8.240 nan 0.000 0.434 130 L N 0.848 122.064 121.223 -0.012 0.000 2.141 130 L HA 0.042 4.383 4.340 0.002 0.000 0.209 130 L C 2.389 179.260 176.870 0.002 0.000 1.094 130 L CA 1.155 55.999 54.840 0.007 0.000 0.763 130 L CB -1.209 40.885 42.059 0.060 0.000 0.908 130 L HN 0.288 nan 8.230 nan 0.000 0.437 131 L N -0.330 120.878 121.223 -0.025 0.000 2.017 131 L HA -0.222 4.119 4.340 0.002 0.000 0.208 131 L C 2.332 179.129 176.870 -0.122 0.000 1.073 131 L CA 1.891 56.669 54.840 -0.103 0.000 0.745 131 L CB -0.781 41.186 42.059 -0.154 0.000 0.894 131 L HN 0.267 nan 8.230 nan 0.000 0.432 132 H N -1.355 117.628 119.070 -0.145 0.000 2.546 132 H HA -0.038 4.519 4.556 0.002 0.000 0.277 132 H C 2.165 177.433 175.328 -0.100 0.000 1.004 132 H CA 1.268 57.207 56.048 -0.181 0.000 1.231 132 H CB 0.029 29.603 29.762 -0.314 0.000 1.382 132 H HN 0.387 nan 8.280 nan 0.000 0.580 133 R N -0.053 120.434 120.500 -0.021 0.000 2.064 133 R HA -0.012 4.329 4.340 0.002 0.000 0.221 133 R C 1.726 178.004 176.300 -0.037 0.000 1.136 133 R CA 1.069 57.100 56.100 -0.115 0.000 0.980 133 R CB -0.699 29.421 30.300 -0.300 0.000 0.876 133 R HN 0.073 nan 8.270 nan 0.000 0.437 134 V N 0.546 120.497 119.914 0.061 0.000 2.343 134 V HA -0.060 4.062 4.120 0.002 0.000 0.247 134 V C 0.671 176.925 176.094 0.267 0.000 1.051 134 V CA 1.305 63.747 62.300 0.236 0.000 1.036 134 V CB -0.032 31.930 31.823 0.231 0.000 0.654 134 V HN 0.163 nan 8.190 nan 0.000 0.451 135 V N 2.232 122.244 119.914 0.164 0.000 2.277 135 V HA 0.297 4.418 4.120 0.002 0.000 0.269 135 V C -2.553 173.624 176.094 0.138 0.000 1.036 135 V CA -1.756 60.682 62.300 0.229 0.000 0.821 135 V CB 0.839 32.675 31.823 0.022 0.000 1.052 135 V HN 0.334 nan 8.190 nan 0.000 0.462 136 P HA 0.152 nan 4.420 nan 0.000 0.264 136 P C -0.218 177.138 177.300 0.093 0.000 1.229 136 P CA 0.157 63.211 63.100 -0.077 0.000 0.780 136 P CB 0.146 31.566 31.700 -0.467 0.000 0.808 137 H N 1.812 120.892 119.070 0.018 0.000 2.597 137 H HA 0.430 4.987 4.556 0.002 0.000 0.370 137 H C 1.822 177.187 175.328 0.061 0.000 1.281 137 H CA 1.177 57.282 56.048 0.095 0.000 1.422 137 H CB 0.106 29.920 29.762 0.087 0.000 1.524 137 H HN 0.668 nan 8.280 nan 0.000 0.607 138 G N -0.040 108.871 108.800 0.185 0.000 2.199 138 G HA2 -0.266 3.696 3.960 0.002 0.000 0.254 138 G HA3 -0.266 3.696 3.960 0.002 0.000 0.254 138 G C 0.111 175.005 174.900 -0.009 0.000 0.982 138 G CA 0.069 45.226 45.100 0.096 0.000 0.632 138 G HN 0.575 nan 8.290 nan 0.000 0.529 139 Q N 0.802 120.499 119.800 -0.173 0.000 2.293 139 Q HA 0.567 4.908 4.340 0.002 0.000 0.251 139 Q C 0.337 176.193 176.000 -0.240 0.000 0.930 139 Q CA 0.555 56.130 55.803 -0.380 0.000 0.893 139 Q CB 1.441 29.656 28.738 -0.871 0.000 1.215 139 Q HN 0.731 nan 8.270 nan 0.000 0.425 140 S N 0.385 116.015 115.700 -0.116 0.000 2.638 140 S HA 0.482 4.954 4.470 0.002 0.000 0.274 140 S C -0.515 174.115 174.600 0.051 0.000 1.157 140 S CA -0.819 57.418 58.200 0.061 0.000 0.826 140 S CB 0.483 63.761 63.200 0.130 0.000 1.139 140 S HN 0.543 nan 8.310 nan 0.000 0.474 141 F N 0.795 120.892 119.950 0.246 0.000 2.727 141 F HA 0.311 4.839 4.527 0.002 0.000 0.302 141 F C 1.714 177.418 175.800 -0.161 0.000 1.097 141 F CA -0.058 57.901 58.000 -0.068 0.000 1.330 141 F CB 0.249 39.159 39.000 -0.150 0.000 1.084 141 F HN 0.452 nan 8.300 nan 0.000 0.578 142 Q N -0.419 119.486 119.800 0.175 0.000 2.968 142 Q HA 0.202 4.544 4.340 0.002 0.000 0.245 142 Q C 0.232 176.318 176.000 0.143 0.000 1.136 142 Q CA -0.196 55.688 55.803 0.134 0.000 0.410 142 Q CB -0.377 28.435 28.738 0.123 0.000 5.262 142 Q HN -0.087 nan 8.270 nan 0.000 0.356 143 N N 1.132 119.896 118.700 0.105 0.000 2.357 143 N HA 0.099 4.841 4.740 0.002 0.000 0.257 143 N C 0.554 176.104 175.510 0.066 0.000 1.250 143 N CA 1.442 54.538 53.050 0.077 0.000 0.862 143 N CB 0.373 38.893 38.487 0.056 0.000 1.066 143 N HN 0.729 nan 8.380 nan 0.000 0.468 144 G N 1.550 110.377 108.800 0.044 0.000 2.166 144 G HA2 -0.338 3.623 3.960 0.002 0.000 0.260 144 G HA3 -0.338 3.623 3.960 0.002 0.000 0.260 144 G C -0.020 174.866 174.900 -0.023 0.000 0.986 144 G CA 0.479 45.573 45.100 -0.010 0.000 0.683 144 G HN 0.727 nan 8.290 nan 0.000 0.527 145 Y N 0.317 120.575 120.300 -0.071 0.000 2.442 145 Y HA 0.415 4.966 4.550 0.002 0.000 0.330 145 Y C 0.774 176.635 175.900 -0.065 0.000 1.129 145 Y CA 0.150 58.199 58.100 -0.085 0.000 1.365 145 Y CB 0.976 39.458 38.460 0.036 0.000 1.233 145 Y HN 0.555 nan 8.280 nan 0.000 0.529 146 A N 4.246 126.587 122.820 -0.798 0.000 2.569 146 A HA 0.456 4.777 4.320 0.002 0.000 0.284 146 A C 1.081 178.275 177.584 -0.650 0.000 0.948 146 A CA 0.075 51.745 52.037 -0.612 0.000 1.007 146 A CB -0.790 17.999 19.000 -0.352 0.000 1.232 146 A HN 1.749 nan 8.150 nan 0.000 0.530 147 G N -0.046 108.033 108.800 -1.201 0.000 2.160 147 G HA2 -0.223 3.739 3.960 0.002 0.000 0.251 147 G HA3 -0.223 3.739 3.960 0.002 0.000 0.251 147 G C 0.068 175.020 174.900 0.087 0.000 1.008 147 G CA 0.717 45.614 45.100 -0.337 0.000 0.724 147 G HN 1.269 nan 8.290 nan 0.000 0.514 148 I N -1.129 119.332 120.570 -0.182 0.000 2.647 148 I HA 0.852 5.023 4.170 0.002 0.000 0.295 148 I C -0.916 175.021 176.117 -0.301 0.000 1.078 148 I CA -1.580 59.731 61.300 0.019 0.000 1.048 148 I CB 1.390 39.237 38.000 -0.254 0.000 1.239 148 I HN -0.085 nan 8.210 nan 0.000 0.421 149 F N 4.237 124.336 119.950 0.249 0.000 2.629 149 F HA 0.594 5.122 4.527 0.002 0.000 0.316 149 F C -0.521 175.279 175.800 -0.001 0.000 1.081 149 F CA -0.450 57.578 58.000 0.047 0.000 0.954 149 F CB 1.823 40.840 39.000 0.029 0.000 1.337 149 F HN 0.569 nan 8.300 nan 0.000 0.474 150 H N -1.358 117.415 119.070 -0.495 0.000 2.980 150 H HA 0.821 5.379 4.556 0.002 0.000 0.367 150 H C -2.140 172.762 175.328 -0.710 0.000 1.206 150 H CA -1.170 54.624 56.048 -0.422 0.000 1.126 150 H CB 2.198 31.640 29.762 -0.534 0.000 1.838 150 H HN 0.395 nan 8.280 nan 0.000 0.552 151 F N -0.057 119.875 119.950 -0.029 0.000 2.613 151 F HA 0.338 4.866 4.527 0.002 0.000 0.310 151 F C -0.545 175.317 175.800 0.104 0.000 1.085 151 F CA -0.885 57.112 58.000 -0.004 0.000 0.945 151 F CB 2.780 41.872 39.000 0.153 0.000 1.298 151 F HN 0.538 nan 8.300 nan 0.000 0.455 152 Q N 2.626 122.634 119.800 0.346 0.000 2.256 152 Q HA 0.745 5.086 4.340 0.002 0.000 0.257 152 Q C -1.318 175.070 176.000 0.647 0.000 0.936 152 Q CA -0.671 55.394 55.803 0.437 0.000 0.903 152 Q CB 2.546 31.474 28.738 0.316 0.000 1.263 152 Q HN 0.544 nan 8.270 nan 0.000 0.440 153 L N 1.266 122.837 121.223 0.581 0.000 2.409 153 L HA 0.471 4.812 4.340 0.002 0.000 0.262 153 L C -1.039 175.863 176.870 0.054 0.000 0.992 153 L CA -0.922 54.146 54.840 0.381 0.000 0.817 153 L CB 2.240 44.377 42.059 0.129 0.000 1.350 153 L HN 0.620 nan 8.230 nan 0.000 0.411 154 W N 4.031 124.967 121.300 -0.607 0.000 2.332 154 W HA 0.350 5.011 4.660 0.002 0.000 0.306 154 W C -1.362 174.840 176.519 -0.528 0.000 1.149 154 W CA -0.210 56.574 57.345 -0.936 0.000 1.271 154 W CB 1.502 30.224 29.460 -1.230 0.000 1.243 154 W HN 0.517 nan 8.180 nan 0.000 0.459 155 Q N 6.696 126.019 119.800 -0.795 0.000 2.290 155 Q HA 0.169 4.510 4.340 0.002 0.000 0.269 155 Q C -0.424 175.154 176.000 -0.703 0.000 1.016 155 Q CA -0.968 54.401 55.803 -0.724 0.000 0.754 155 Q CB 1.429 29.944 28.738 -0.372 0.000 1.247 155 Q HN 0.561 nan 8.270 nan 0.000 0.451 156 F N 1.376 121.090 119.950 -0.394 0.000 2.943 156 F HA -0.287 4.241 4.527 0.002 0.000 0.258 156 F C 1.238 176.794 175.800 -0.406 0.000 0.995 156 F CA 1.035 58.864 58.000 -0.286 0.000 0.896 156 F CB -1.854 37.036 39.000 -0.183 0.000 0.821 156 F HN 0.940 nan 8.300 nan 0.000 0.828 157 G N -0.450 107.998 108.800 -0.587 0.000 2.176 157 G HA2 -0.214 3.747 3.960 0.002 0.000 0.253 157 G HA3 -0.214 3.747 3.960 0.002 0.000 0.253 157 G C -0.083 174.059 174.900 -1.263 0.000 0.979 157 G CA 0.295 45.055 45.100 -0.568 0.000 0.641 157 G HN 1.032 nan 8.290 nan 0.000 0.530 158 E N -1.327 117.879 120.200 -1.657 0.000 2.392 158 E HA 0.496 4.848 4.350 0.002 0.000 0.279 158 E C -1.044 175.048 176.600 -0.847 0.000 0.964 158 E CA -1.527 54.233 56.400 -1.068 0.000 0.777 158 E CB 0.836 30.315 29.700 -0.368 0.000 1.249 158 E HN 0.180 nan 8.360 nan 0.000 0.449 159 W N 1.847 123.051 121.300 -0.160 0.000 2.304 159 W HA 0.427 5.089 4.660 0.002 0.000 0.313 159 W C -0.489 176.056 176.519 0.042 0.000 1.323 159 W CA -0.159 57.242 57.345 0.094 0.000 1.223 159 W CB 1.376 30.978 29.460 0.237 0.000 1.237 159 W HN 0.238 nan 8.180 nan 0.000 0.535 160 V N 3.195 123.285 119.914 0.293 0.000 2.769 160 V HA 0.192 4.313 4.120 0.002 0.000 0.312 160 V C -0.873 175.392 176.094 0.284 0.000 1.061 160 V CA -0.984 61.456 62.300 0.233 0.000 0.931 160 V CB 2.117 34.033 31.823 0.154 0.000 1.010 160 V HN 0.359 nan 8.190 nan 0.000 0.433 161 D N 2.153 122.713 120.400 0.266 0.000 2.329 161 D HA 0.526 5.167 4.640 0.002 0.000 0.232 161 D C -0.877 175.591 176.300 0.281 0.000 1.088 161 D CA -0.125 54.038 54.000 0.272 0.000 0.835 161 D CB 1.470 42.422 40.800 0.253 0.000 1.078 161 D HN 0.276 nan 8.370 nan 0.000 0.495 162 V N 5.081 125.152 119.914 0.261 0.000 2.398 162 V HA 0.377 4.498 4.120 0.002 0.000 0.286 162 V C 0.336 176.627 176.094 0.328 0.000 1.026 162 V CA -0.832 61.618 62.300 0.250 0.000 0.868 162 V CB 1.211 33.070 31.823 0.059 0.000 0.982 162 V HN 0.512 nan 8.190 nan 0.000 0.443 163 V N 4.336 124.462 119.914 0.353 0.000 2.834 163 V HA 0.974 5.095 4.120 0.002 0.000 0.313 163 V C -0.243 176.136 176.094 0.474 0.000 1.060 163 V CA -0.566 61.960 62.300 0.377 0.000 0.989 163 V CB 1.772 33.757 31.823 0.270 0.000 1.041 163 V HN 0.931 nan 8.190 nan 0.000 0.459 164 V N 0.310 120.563 119.914 0.565 0.000 3.087 164 V HA 0.744 4.865 4.120 0.002 0.000 0.306 164 V C -0.871 175.662 176.094 0.732 0.000 1.187 164 V CA -0.605 62.071 62.300 0.627 0.000 0.999 164 V CB 1.605 33.781 31.823 0.587 0.000 1.049 164 V HN 1.171 nan 8.190 nan 0.000 0.431 165 D N 0.773 121.550 120.400 0.628 0.000 2.348 165 D HA 0.343 4.984 4.640 0.002 0.000 0.249 165 D C 0.253 176.896 176.300 0.572 0.000 1.110 165 D CA -0.085 54.261 54.000 0.577 0.000 0.967 165 D CB 0.825 41.706 40.800 0.135 0.000 1.139 165 D HN 0.779 nan 8.370 nan 0.000 0.466 166 D N 0.091 120.848 120.400 0.594 0.000 2.434 166 D HA 0.033 4.674 4.640 0.002 0.000 0.232 166 D C -0.017 176.558 176.300 0.458 0.000 1.166 166 D CA -0.411 53.946 54.000 0.595 0.000 0.830 166 D CB -0.674 40.599 40.800 0.787 0.000 0.960 166 D HN 0.301 nan 8.370 nan 0.000 0.497 167 L N 0.571 122.052 121.223 0.429 0.000 2.361 167 L HA 0.285 4.626 4.340 0.002 0.000 0.278 167 L C 0.133 177.378 176.870 0.625 0.000 1.113 167 L CA -0.168 54.940 54.840 0.446 0.000 0.849 167 L CB 0.744 43.027 42.059 0.374 0.000 1.155 167 L HN -0.058 nan 8.230 nan 0.000 0.452 168 L N 5.422 126.907 121.223 0.437 0.000 2.354 168 L HA 0.518 4.859 4.340 0.002 0.000 0.269 168 L C -2.352 174.449 176.870 -0.115 0.000 1.005 168 L CA -2.109 52.895 54.840 0.273 0.000 0.819 168 L CB 2.292 44.495 42.059 0.240 0.000 1.311 168 L HN 0.304 nan 8.230 nan 0.000 0.423 169 P HA 0.196 nan 4.420 nan 0.000 0.266 169 P C -1.006 175.971 177.300 -0.537 0.000 1.215 169 P CA 0.565 63.156 63.100 -0.849 0.000 0.763 169 P CB 0.301 31.393 31.700 -1.013 0.000 0.806 170 I N 3.368 123.676 120.570 -0.436 0.000 2.689 170 I HA 0.518 4.689 4.170 0.002 0.000 0.299 170 I C 0.059 175.998 176.117 -0.297 0.000 1.059 170 I CA -0.826 60.295 61.300 -0.297 0.000 1.055 170 I CB 2.623 40.524 38.000 -0.166 0.000 1.243 170 I HN 0.134 nan 8.210 nan 0.000 0.425 171 K N 4.277 124.519 120.400 -0.264 0.000 2.553 171 K HA 0.280 4.601 4.320 0.002 0.000 0.250 171 K C -1.248 175.245 176.600 -0.180 0.000 0.953 171 K CA -0.398 55.750 56.287 -0.232 0.000 0.800 171 K CB 1.210 33.556 32.500 -0.257 0.000 1.243 171 K HN 0.613 nan 8.250 nan 0.000 0.435 172 D N 3.144 123.456 120.400 -0.147 0.000 2.837 172 D HA -0.177 4.464 4.640 0.002 0.000 0.230 172 D C 0.620 176.856 176.300 -0.107 0.000 1.152 172 D CA 2.019 55.951 54.000 -0.113 0.000 0.736 172 D CB -1.232 39.505 40.800 -0.104 0.000 1.084 172 D HN 1.100 nan 8.370 nan 0.000 0.429 173 G N -1.334 107.402 108.800 -0.107 0.000 2.155 173 G HA2 -0.350 3.611 3.960 0.002 0.000 0.257 173 G HA3 -0.350 3.611 3.960 0.002 0.000 0.257 173 G C 0.228 175.072 174.900 -0.094 0.000 0.983 173 G CA 0.817 45.865 45.100 -0.087 0.000 0.676 173 G HN 0.362 nan 8.290 nan 0.000 0.528 174 K N -0.339 119.980 120.400 -0.135 0.000 2.375 174 K HA 0.579 4.900 4.320 0.002 0.000 0.249 174 K C 0.632 177.112 176.600 -0.201 0.000 0.942 174 K CA -1.034 55.155 56.287 -0.163 0.000 0.806 174 K CB 1.702 34.076 32.500 -0.210 0.000 1.227 174 K HN 0.157 nan 8.250 nan 0.000 0.430 175 L N 2.063 123.180 121.223 -0.177 0.000 2.525 175 L HA -0.046 4.295 4.340 0.002 0.000 0.278 175 L C 1.611 178.296 176.870 -0.308 0.000 1.218 175 L CA -0.159 54.571 54.840 -0.184 0.000 0.878 175 L CB 0.215 42.235 42.059 -0.065 0.000 1.127 175 L HN 0.365 nan 8.230 nan 0.000 0.492 176 V N 3.085 122.711 119.914 -0.479 0.000 2.535 176 V HA -0.110 4.011 4.120 0.002 0.000 0.246 176 V C 1.018 176.752 176.094 -0.599 0.000 1.045 176 V CA 1.215 63.112 62.300 -0.672 0.000 1.058 176 V CB -0.394 30.762 31.823 -1.112 0.000 0.689 176 V HN 0.484 nan 8.190 nan 0.000 0.461 177 F N -1.027 118.824 119.950 -0.166 0.000 2.637 177 F HA 0.431 4.959 4.527 0.002 0.000 0.187 177 F C 0.656 176.469 175.800 0.022 0.000 1.055 177 F CA -1.001 56.940 58.000 -0.099 0.000 0.977 177 F CB -0.615 38.270 39.000 -0.190 0.000 2.212 177 F HN -0.293 nan 8.300 nan 0.000 0.645 178 V N 1.860 121.908 119.914 0.224 0.000 2.843 178 V HA 0.214 4.335 4.120 0.002 0.000 0.305 178 V C -0.414 175.682 176.094 0.004 0.000 1.065 178 V CA -0.003 62.309 62.300 0.020 0.000 1.116 178 V CB 0.145 31.898 31.823 -0.116 0.000 0.968 178 V HN 0.712 nan 8.190 nan 0.000 0.487 179 H N 2.876 121.844 119.070 -0.169 0.000 3.016 179 H HA 0.511 5.068 4.556 0.002 0.000 0.362 179 H C -0.629 174.532 175.328 -0.278 0.000 1.233 179 H CA -0.589 55.315 56.048 -0.239 0.000 1.124 179 H CB 1.404 31.046 29.762 -0.200 0.000 1.850 179 H HN 0.593 nan 8.280 nan 0.000 0.549 180 S N -0.533 114.996 115.700 -0.284 0.000 2.632 180 S HA 0.471 4.942 4.470 0.002 0.000 0.271 180 S C 1.389 175.908 174.600 -0.136 0.000 1.260 180 S CA 0.064 58.093 58.200 -0.285 0.000 1.010 180 S CB 0.846 63.863 63.200 -0.305 0.000 0.965 180 S HN 0.808 nan 8.310 nan 0.000 0.534 181 A N 2.195 124.951 122.820 -0.106 0.000 2.019 181 A HA 0.050 4.371 4.320 0.002 0.000 0.219 181 A C 0.903 178.463 177.584 -0.040 0.000 1.164 181 A CA 1.046 53.060 52.037 -0.038 0.000 0.644 181 A CB -0.349 18.635 19.000 -0.028 0.000 0.805 181 A HN 0.756 nan 8.150 nan 0.000 0.449 182 E N 0.106 120.262 120.200 -0.074 0.000 2.089 182 E HA 0.319 4.670 4.350 0.002 0.000 0.284 182 E C 1.195 177.707 176.600 -0.147 0.000 1.023 182 E CA 0.232 56.584 56.400 -0.079 0.000 0.819 182 E CB 1.091 30.757 29.700 -0.057 0.000 1.076 182 E HN 0.266 nan 8.360 nan 0.000 0.396 183 G N 3.575 112.302 108.800 -0.122 0.000 2.498 183 G HA2 -0.280 3.681 3.960 0.002 0.000 0.219 183 G HA3 -0.280 3.681 3.960 0.002 0.000 0.219 183 G C 0.928 175.685 174.900 -0.239 0.000 1.119 183 G CA 0.747 45.745 45.100 -0.169 0.000 0.766 183 G HN 0.612 nan 8.290 nan 0.000 0.552 184 N N -1.010 117.587 118.700 -0.173 0.000 2.235 184 N HA 0.160 4.901 4.740 0.002 0.000 0.209 184 N C 0.327 175.751 175.510 -0.144 0.000 1.122 184 N CA -0.265 52.745 53.050 -0.067 0.000 0.845 184 N CB 0.430 38.943 38.487 0.044 0.000 1.004 184 N HN 0.308 nan 8.380 nan 0.000 0.499 185 E N 0.144 120.095 120.200 -0.414 0.000 2.166 185 E HA 0.197 4.548 4.350 0.002 0.000 0.275 185 E C -0.935 175.261 176.600 -0.674 0.000 0.941 185 E CA -0.733 55.506 56.400 -0.268 0.000 0.784 185 E CB 0.713 30.340 29.700 -0.120 0.000 1.115 185 E HN 0.242 nan 8.360 nan 0.000 0.399 186 F N 3.528 123.509 119.950 0.051 0.000 2.746 186 F HA 0.114 4.642 4.527 0.002 0.000 0.320 186 F C 1.435 177.201 175.800 -0.057 0.000 1.097 186 F CA -0.794 57.222 58.000 0.027 0.000 1.195 186 F CB 0.139 39.266 39.000 0.212 0.000 1.056 186 F HN 0.644 nan 8.300 nan 0.000 0.562 187 W N 1.158 122.319 121.300 -0.232 0.000 2.321 187 W HA -0.236 4.425 4.660 0.002 0.000 0.306 187 W C 1.899 178.295 176.519 -0.205 0.000 1.217 187 W CA 1.651 58.657 57.345 -0.566 0.000 1.257 187 W CB -1.507 27.239 29.460 -1.190 0.000 1.145 187 W HN 0.171 nan 8.180 nan 0.000 0.509 188 S N 1.714 116.655 115.700 -1.265 0.000 2.383 188 S HA 0.001 4.472 4.470 0.002 0.000 0.227 188 S C 2.235 176.545 174.600 -0.485 0.000 1.026 188 S CA 1.474 58.946 58.200 -1.214 0.000 0.981 188 S CB -1.008 61.248 63.200 -1.573 0.000 0.818 188 S HN 0.345 nan 8.310 nan 0.000 0.472 189 A N 2.013 124.661 122.820 -0.286 0.000 1.902 189 A HA 0.151 4.472 4.320 0.002 0.000 0.217 189 A C 2.309 179.959 177.584 0.110 0.000 1.181 189 A CA 1.382 53.414 52.037 -0.009 0.000 0.623 189 A CB -0.840 18.239 19.000 0.130 0.000 0.818 189 A HN 0.540 nan 8.150 nan 0.000 0.443 190 L N -1.117 120.196 121.223 0.149 0.000 2.156 190 L HA -0.111 4.230 4.340 0.002 0.000 0.208 190 L C 2.485 179.298 176.870 -0.095 0.000 1.095 190 L CA 0.790 55.800 54.840 0.283 0.000 0.770 190 L CB -0.408 41.999 42.059 0.582 0.000 0.914 190 L HN 0.460 nan 8.230 nan 0.000 0.439 191 L N 0.070 120.961 121.223 -0.552 0.000 2.056 191 L HA -0.192 4.149 4.340 0.002 0.000 0.207 191 L C 2.419 179.092 176.870 -0.328 0.000 1.078 191 L CA 1.768 56.028 54.840 -0.967 0.000 0.749 191 L CB -0.583 41.098 42.059 -0.630 0.000 0.901 191 L HN 0.261 nan 8.230 nan 0.000 0.433 192 E N -0.423 119.674 120.200 -0.172 0.000 2.110 192 E HA -0.304 4.048 4.350 0.002 0.000 0.193 192 E C 2.236 178.827 176.600 -0.016 0.000 0.988 192 E CA 1.351 57.716 56.400 -0.059 0.000 0.804 192 E CB -0.100 29.601 29.700 0.000 0.000 0.745 192 E HN 0.534 nan 8.360 nan 0.000 0.458 193 K N 0.073 120.522 120.400 0.082 0.000 2.057 193 K HA -0.142 4.179 4.320 0.002 0.000 0.207 193 K C 2.032 178.607 176.600 -0.043 0.000 1.049 193 K CA 1.155 57.501 56.287 0.099 0.000 0.931 193 K CB -0.170 32.585 32.500 0.425 0.000 0.714 193 K HN 0.143 nan 8.250 nan 0.000 0.440 194 A N 0.119 122.945 122.820 0.010 0.000 1.933 194 A HA -0.187 4.134 4.320 0.002 0.000 0.218 194 A C 2.012 179.505 177.584 -0.151 0.000 1.175 194 A CA 1.264 53.297 52.037 -0.006 0.000 0.628 194 A CB -0.789 18.297 19.000 0.144 0.000 0.814 194 A HN 0.541 nan 8.150 nan 0.000 0.444 195 Y N 0.181 120.351 120.300 -0.217 0.000 2.263 195 Y HA -0.007 4.544 4.550 0.002 0.000 0.292 195 Y C 2.697 178.426 175.900 -0.285 0.000 1.130 195 Y CA 0.949 58.914 58.100 -0.224 0.000 1.179 195 Y CB -0.267 38.078 38.460 -0.192 0.000 0.998 195 Y HN 0.331 nan 8.280 nan 0.000 0.532 196 A N 0.210 122.883 122.820 -0.246 0.000 1.877 196 A HA -0.236 4.086 4.320 0.002 0.000 0.216 196 A C 2.236 179.472 177.584 -0.580 0.000 1.186 196 A CA 1.929 53.734 52.037 -0.386 0.000 0.620 196 A CB -0.754 17.775 19.000 -0.784 0.000 0.822 196 A HN 0.484 nan 8.150 nan 0.000 0.443 197 K N 0.177 119.989 120.400 -0.979 0.000 2.020 197 K HA -0.177 4.145 4.320 0.002 0.000 0.212 197 K C 1.793 178.065 176.600 -0.548 0.000 1.050 197 K CA 2.358 57.856 56.287 -1.316 0.000 0.929 197 K CB -0.523 31.407 32.500 -0.949 0.000 0.714 197 K HN 0.478 nan 8.250 nan 0.000 0.443 198 V N -0.844 118.784 119.914 -0.477 0.000 3.026 198 V HA -0.101 4.021 4.120 0.002 0.000 0.265 198 V C 1.187 177.158 176.094 -0.205 0.000 1.121 198 V CA 1.788 63.863 62.300 -0.375 0.000 1.142 198 V CB -0.572 30.896 31.823 -0.590 0.000 0.730 198 V HN 0.328 nan 8.190 nan 0.000 0.503 199 N N 0.259 118.833 118.700 -0.211 0.000 2.236 199 N HA 0.235 4.976 4.740 0.002 0.000 0.196 199 N C 1.579 177.107 175.510 0.029 0.000 1.114 199 N CA 0.891 53.904 53.050 -0.063 0.000 0.859 199 N CB 1.244 39.725 38.487 -0.010 0.000 0.982 199 N HN 0.727 nan 8.380 nan 0.000 0.493 200 G N 1.135 109.949 108.800 0.022 0.000 2.284 200 G HA2 -0.293 3.669 3.960 0.002 0.000 0.247 200 G HA3 -0.293 3.669 3.960 0.002 0.000 0.247 200 G C 0.085 175.211 174.900 0.376 0.000 1.012 200 G CA 0.645 45.849 45.100 0.174 0.000 0.618 200 G HN 0.654 nan 8.290 nan 0.000 0.521 201 S N -2.395 113.503 115.700 0.329 0.000 2.645 201 S HA 0.560 5.031 4.470 0.002 0.000 0.268 201 S C 0.198 174.962 174.600 0.274 0.000 1.110 201 S CA 0.107 58.582 58.200 0.458 0.000 0.823 201 S CB 0.429 63.908 63.200 0.465 0.000 1.091 201 S HN 0.435 nan 8.310 nan 0.000 0.466 202 Y N 0.886 121.339 120.300 0.255 0.000 2.163 202 Y HA 0.006 4.558 4.550 0.002 0.000 0.288 202 Y C 2.721 178.598 175.900 -0.039 0.000 1.136 202 Y CA 2.008 60.092 58.100 -0.026 0.000 1.147 202 Y CB -0.176 38.058 38.460 -0.377 0.000 0.987 202 Y HN 0.957 nan 8.280 nan 0.000 0.509 203 E N 0.302 120.603 120.200 0.169 0.000 2.171 203 E HA -0.272 4.079 4.350 0.002 0.000 0.197 203 E C 2.156 178.871 176.600 0.192 0.000 0.997 203 E CA 1.033 57.459 56.400 0.043 0.000 0.810 203 E CB -0.223 29.290 29.700 -0.311 0.000 0.738 203 E HN 0.444 nan 8.360 nan 0.000 0.467 204 A N 0.421 123.451 122.820 0.350 0.000 2.178 204 A HA -0.090 4.232 4.320 0.002 0.000 0.218 204 A C 1.930 179.695 177.584 0.301 0.000 1.157 204 A CA 0.736 52.988 52.037 0.358 0.000 0.689 204 A CB -0.336 18.841 19.000 0.294 0.000 0.787 204 A HN 0.323 nan 8.150 nan 0.000 0.465 205 L N -0.638 120.756 121.223 0.285 0.000 2.558 205 L HA 0.073 4.414 4.340 0.002 0.000 0.225 205 L C 1.259 178.411 176.870 0.469 0.000 1.128 205 L CA 0.102 55.186 54.840 0.406 0.000 0.868 205 L CB -0.035 42.132 42.059 0.181 0.000 1.006 205 L HN 0.334 nan 8.230 nan 0.000 0.454 206 S N 1.068 116.946 115.700 0.296 0.000 2.443 206 S HA 0.443 4.914 4.470 0.002 0.000 0.284 206 S C 0.427 175.171 174.600 0.239 0.000 1.206 206 S CA 0.301 58.655 58.200 0.257 0.000 1.074 206 S CB -0.359 62.931 63.200 0.151 0.000 0.963 206 S HN 0.530 nan 8.310 nan 0.000 0.501 207 G N 2.947 111.919 108.800 0.288 0.000 3.322 207 G HA2 0.401 4.362 3.960 0.002 0.000 0.686 207 G HA3 0.401 4.362 3.960 0.002 0.000 0.686 207 G C -0.047 174.631 174.900 -0.369 0.000 1.015 207 G CA -0.419 44.706 45.100 0.043 0.000 0.826 207 G HN 1.560 nan 8.290 nan 0.000 0.538 208 G N -0.600 107.694 108.800 -0.843 0.000 2.342 208 G HA2 0.805 4.767 3.960 0.002 0.000 0.297 208 G HA3 0.805 4.767 3.960 0.002 0.000 0.297 208 G C -0.653 173.611 174.900 -1.061 0.000 1.313 208 G CA 0.590 44.729 45.100 -1.602 0.000 0.830 208 G HN 1.970 nan 8.290 nan 0.000 0.506 209 S N -1.126 114.025 115.700 -0.917 0.000 2.437 209 S HA 0.540 5.011 4.470 0.002 0.000 0.305 209 S C 1.396 175.911 174.600 -0.142 0.000 1.109 209 S CA 0.384 58.351 58.200 -0.389 0.000 1.099 209 S CB 1.170 64.171 63.200 -0.331 0.000 1.004 209 S HN 0.654 nan 8.310 nan 0.000 0.475 210 T N 3.859 118.341 114.554 -0.119 0.000 2.833 210 T HA -0.089 4.263 4.350 0.002 0.000 0.269 210 T C 1.984 176.351 174.700 -0.554 0.000 1.054 210 T CA 1.686 63.592 62.100 -0.323 0.000 1.135 210 T CB -0.273 68.297 68.868 -0.497 0.000 0.869 210 T HN 0.593 nan 8.240 nan 0.000 0.466 211 S N 0.926 116.457 115.700 -0.282 0.000 2.370 211 S HA -0.165 4.306 4.470 0.002 0.000 0.226 211 S C 2.090 176.685 174.600 -0.008 0.000 1.033 211 S CA 1.410 59.577 58.200 -0.055 0.000 1.011 211 S CB -0.274 62.913 63.200 -0.021 0.000 0.852 211 S HN 0.686 nan 8.310 nan 0.000 0.457 212 E N 1.040 121.206 120.200 -0.057 0.000 2.051 212 E HA -0.140 4.211 4.350 0.002 0.000 0.192 212 E C 2.088 178.709 176.600 0.035 0.000 0.991 212 E CA 1.089 57.481 56.400 -0.013 0.000 0.799 212 E CB -0.272 29.393 29.700 -0.058 0.000 0.748 212 E HN 0.474 nan 8.360 nan 0.000 0.449 213 A N 0.347 123.192 122.820 0.042 0.000 1.898 213 A HA -0.114 4.207 4.320 0.002 0.000 0.216 213 A C 1.898 179.415 177.584 -0.111 0.000 1.181 213 A CA 1.018 52.934 52.037 -0.202 0.000 0.620 213 A CB -0.759 18.044 19.000 -0.328 0.000 0.819 213 A HN 0.337 nan 8.150 nan 0.000 0.442 214 F N 0.628 120.587 119.950 0.015 0.000 2.065 214 F HA -0.190 4.338 4.527 0.002 0.000 0.298 214 F C 2.418 178.242 175.800 0.039 0.000 1.112 214 F CA 1.639 59.693 58.000 0.090 0.000 1.212 214 F CB -1.146 37.895 39.000 0.068 0.000 0.975 214 F HN 0.383 nan 8.300 nan 0.000 0.476 215 E N -0.485 119.831 120.200 0.194 0.000 2.106 215 E HA -0.190 4.161 4.350 0.002 0.000 0.192 215 E C 1.536 178.125 176.600 -0.019 0.000 0.984 215 E CA 1.285 57.707 56.400 0.037 0.000 0.806 215 E CB -0.213 29.502 29.700 0.025 0.000 0.750 215 E HN 0.306 nan 8.360 nan 0.000 0.458 216 D N -0.502 119.874 120.400 -0.040 0.000 2.371 216 D HA -0.070 4.572 4.640 0.002 0.000 0.221 216 D C 0.608 176.886 176.300 -0.037 0.000 0.986 216 D CA 0.662 54.611 54.000 -0.085 0.000 0.899 216 D CB 0.095 40.805 40.800 -0.150 0.000 0.902 216 D HN 0.137 nan 8.370 nan 0.000 0.530 217 F N -0.516 119.531 119.950 0.161 0.000 2.678 217 F HA 0.160 4.688 4.527 0.002 0.000 0.305 217 F C 1.883 177.867 175.800 0.307 0.000 1.090 217 F CA 0.222 58.374 58.000 0.253 0.000 1.272 217 F CB 0.177 39.307 39.000 0.217 0.000 1.060 217 F HN -0.049 nan 8.300 nan 0.000 0.576 218 T N -6.050 108.664 114.554 0.266 0.000 3.051 218 T HA 0.352 4.703 4.350 0.002 0.000 0.254 218 T C 1.676 176.283 174.700 -0.155 0.000 0.916 218 T CA 0.597 62.808 62.100 0.184 0.000 0.894 218 T CB 0.273 69.186 68.868 0.075 0.000 1.251 218 T HN 0.205 nan 8.240 nan 0.000 0.517 219 G N 1.228 109.607 108.800 -0.701 0.000 2.155 219 G HA2 -0.016 3.945 3.960 0.002 0.000 0.257 219 G HA3 -0.016 3.945 3.960 0.002 0.000 0.257 219 G C 0.573 174.961 174.900 -0.854 0.000 0.983 219 G CA 0.236 44.291 45.100 -1.742 0.000 0.676 219 G HN 1.102 nan 8.290 nan 0.000 0.528 220 G N -1.632 106.928 108.800 -0.401 0.000 2.532 220 G HA2 0.707 4.668 3.960 0.002 0.000 0.291 220 G HA3 0.707 4.668 3.960 0.002 0.000 0.291 220 G C -0.448 174.371 174.900 -0.134 0.000 1.349 220 G CA 0.020 44.993 45.100 -0.211 0.000 1.038 220 G HN 1.007 nan 8.290 nan 0.000 0.518 221 V N -0.098 119.781 119.914 -0.059 0.000 2.656 221 V HA 0.524 4.645 4.120 0.002 0.000 0.307 221 V C 0.259 176.375 176.094 0.037 0.000 1.051 221 V CA -0.636 61.660 62.300 -0.005 0.000 0.893 221 V CB 1.716 33.539 31.823 0.001 0.000 0.999 221 V HN 1.060 nan 8.190 nan 0.000 0.426 222 T N 1.039 115.643 114.554 0.083 0.000 2.806 222 T HA 0.617 4.968 4.350 0.002 0.000 0.290 222 T C -0.399 174.387 174.700 0.144 0.000 0.966 222 T CA -0.630 61.553 62.100 0.138 0.000 1.060 222 T CB 1.143 70.139 68.868 0.213 0.000 0.927 222 T HN 0.881 nan 8.240 nan 0.000 0.485 223 E N 4.264 124.546 120.200 0.136 0.000 2.183 223 E HA 0.457 4.808 4.350 0.002 0.000 0.271 223 E C -0.610 176.056 176.600 0.110 0.000 0.919 223 E CA -1.185 55.254 56.400 0.066 0.000 0.781 223 E CB 1.225 30.888 29.700 -0.062 0.000 1.140 223 E HN 0.841 nan 8.360 nan 0.000 0.402 224 W N 2.929 124.104 121.300 -0.208 0.000 2.578 224 W HA 0.540 5.201 4.660 0.002 0.000 0.346 224 W C -1.853 174.469 176.519 -0.328 0.000 1.075 224 W CA -1.468 55.801 57.345 -0.127 0.000 1.233 224 W CB -0.172 29.275 29.460 -0.023 0.000 1.358 224 W HN 0.490 nan 8.180 nan 0.000 0.574 225 Y N 0.880 121.282 120.300 0.170 0.000 2.409 225 Y HA 0.228 4.779 4.550 0.002 0.000 0.343 225 Y C 0.143 176.077 175.900 0.056 0.000 0.973 225 Y CA -1.053 57.052 58.100 0.009 0.000 1.064 225 Y CB 2.187 40.691 38.460 0.074 0.000 1.207 225 Y HN 0.485 nan 8.280 nan 0.000 0.452 226 E N 4.185 124.429 120.200 0.073 0.000 2.046 226 E HA 0.207 4.558 4.350 0.002 0.000 0.279 226 E C 0.323 176.980 176.600 0.095 0.000 0.989 226 E CA -0.069 56.379 56.400 0.079 0.000 0.798 226 E CB 0.558 30.242 29.700 -0.027 0.000 1.086 226 E HN 0.857 nan 8.360 nan 0.000 0.399 227 L N 3.625 124.906 121.223 0.097 0.000 2.189 227 L HA -0.204 4.137 4.340 0.002 0.000 0.214 227 L C 2.198 179.071 176.870 0.006 0.000 1.097 227 L CA 1.205 56.070 54.840 0.042 0.000 0.764 227 L CB -0.327 41.698 42.059 -0.056 0.000 0.900 227 L HN 0.510 nan 8.230 nan 0.000 0.436 228 R N 0.214 120.717 120.500 0.004 0.000 2.280 228 R HA -0.037 4.304 4.340 0.002 0.000 0.207 228 R C 0.454 176.759 176.300 0.007 0.000 1.043 228 R CA 0.686 56.783 56.100 -0.005 0.000 1.006 228 R CB 0.104 30.402 30.300 -0.004 0.000 0.885 228 R HN 0.225 nan 8.270 nan 0.000 0.467 229 K N 0.030 120.441 120.400 0.019 0.000 3.253 229 K HA 0.309 4.631 4.320 0.002 0.000 0.174 229 K C -1.268 175.359 176.600 0.044 0.000 1.071 229 K CA -0.281 56.017 56.287 0.017 0.000 0.836 229 K CB 1.882 34.377 32.500 -0.007 0.000 0.922 229 K HN 0.024 nan 8.250 nan 0.000 0.565 230 A N 1.227 124.090 122.820 0.072 0.000 2.294 230 A HA 0.718 5.039 4.320 0.002 0.000 0.330 230 A C -2.418 175.227 177.584 0.101 0.000 1.133 230 A CA -1.538 50.571 52.037 0.119 0.000 0.836 230 A CB 0.166 19.243 19.000 0.127 0.000 1.190 230 A HN 0.136 nan 8.150 nan 0.000 0.492 231 P HA 0.183 nan 4.420 nan 0.000 0.269 231 P C 0.631 177.978 177.300 0.079 0.000 1.209 231 P CA -0.046 63.102 63.100 0.080 0.000 0.776 231 P CB 0.666 32.412 31.700 0.078 0.000 0.876 232 S N 0.540 116.279 115.700 0.065 0.000 2.474 232 S HA -0.117 4.355 4.470 0.002 0.000 0.235 232 S C 0.996 175.633 174.600 0.062 0.000 0.997 232 S CA 1.325 59.567 58.200 0.071 0.000 0.949 232 S CB -0.509 62.720 63.200 0.048 0.000 0.766 232 S HN 0.699 nan 8.310 nan 0.000 0.517 233 D N 0.729 121.150 120.400 0.034 0.000 2.427 233 D HA 0.098 4.740 4.640 0.002 0.000 0.224 233 D C 1.376 177.652 176.300 -0.039 0.000 1.157 233 D CA -0.272 53.728 54.000 -0.000 0.000 0.828 233 D CB -0.237 40.557 40.800 -0.009 0.000 0.974 233 D HN 0.205 nan 8.370 nan 0.000 0.498 234 L N 0.194 121.412 121.223 -0.008 0.000 2.042 234 L HA -0.161 4.180 4.340 0.002 0.000 0.210 234 L C 2.057 178.816 176.870 -0.185 0.000 1.076 234 L CA 1.620 56.414 54.840 -0.077 0.000 0.749 234 L CB -0.968 41.141 42.059 0.083 0.000 0.893 234 L HN 0.146 nan 8.230 nan 0.000 0.432 235 Y N -0.462 119.556 120.300 -0.470 0.000 2.181 235 Y HA -0.333 4.218 4.550 0.002 0.000 0.288 235 Y C 2.730 178.375 175.900 -0.424 0.000 1.146 235 Y CA 2.032 59.659 58.100 -0.788 0.000 1.164 235 Y CB -0.033 37.741 38.460 -1.144 0.000 0.982 235 Y HN 0.331 nan 8.280 nan 0.000 0.515 236 Q N 0.609 120.268 119.800 -0.235 0.000 2.124 236 Q HA -0.154 4.188 4.340 0.002 0.000 0.202 236 Q C 2.089 177.945 176.000 -0.240 0.000 0.977 236 Q CA 2.036 57.714 55.803 -0.208 0.000 0.850 236 Q CB -0.449 28.233 28.738 -0.094 0.000 0.901 236 Q HN 0.677 nan 8.270 nan 0.000 0.429 237 I N -0.396 120.045 120.570 -0.216 0.000 2.208 237 I HA -0.292 3.879 4.170 0.002 0.000 0.245 237 I C 1.947 177.917 176.117 -0.245 0.000 1.097 237 I CA 1.059 62.245 61.300 -0.190 0.000 1.363 237 I CB -0.263 37.623 38.000 -0.190 0.000 1.051 237 I HN 0.226 nan 8.210 nan 0.000 0.413 238 I N 0.291 120.652 120.570 -0.349 0.000 2.179 238 I HA -0.302 3.869 4.170 0.002 0.000 0.242 238 I C 2.489 178.368 176.117 -0.397 0.000 1.088 238 I CA 1.365 62.437 61.300 -0.380 0.000 1.357 238 I CB -0.266 37.445 38.000 -0.483 0.000 1.051 238 I HN 0.195 nan 8.210 nan 0.000 0.409 239 L N 0.575 121.493 121.223 -0.508 0.000 1.989 239 L HA -0.270 4.071 4.340 0.002 0.000 0.211 239 L C 2.619 179.345 176.870 -0.240 0.000 1.071 239 L CA 1.764 56.365 54.840 -0.399 0.000 0.749 239 L CB -0.550 41.273 42.059 -0.393 0.000 0.890 239 L HN 0.206 nan 8.230 nan 0.000 0.431 240 K N -0.339 119.940 120.400 -0.203 0.000 2.097 240 K HA -0.140 4.181 4.320 0.002 0.000 0.206 240 K C 2.175 178.699 176.600 -0.126 0.000 1.049 240 K CA 1.295 57.499 56.287 -0.137 0.000 0.933 240 K CB -0.250 32.184 32.500 -0.110 0.000 0.717 240 K HN 0.306 nan 8.250 nan 0.000 0.442 241 A N 1.465 124.199 122.820 -0.144 0.000 1.873 241 A HA -0.115 4.207 4.320 0.002 0.000 0.215 241 A C 2.139 179.640 177.584 -0.138 0.000 1.186 241 A CA 1.170 53.131 52.037 -0.127 0.000 0.616 241 A CB -0.612 18.313 19.000 -0.126 0.000 0.823 241 A HN 0.141 nan 8.150 nan 0.000 0.442 242 L N -0.644 120.480 121.223 -0.164 0.000 2.046 242 L HA -0.199 4.142 4.340 0.002 0.000 0.208 242 L C 2.736 179.534 176.870 -0.120 0.000 1.077 242 L CA 1.766 56.513 54.840 -0.154 0.000 0.747 242 L CB -0.440 41.512 42.059 -0.177 0.000 0.896 242 L HN 0.579 nan 8.230 nan 0.000 0.432 243 E N 0.649 120.781 120.200 -0.113 0.000 2.110 243 E HA -0.237 4.114 4.350 0.002 0.000 0.193 243 E C 2.236 178.791 176.600 -0.076 0.000 0.988 243 E CA 1.175 57.524 56.400 -0.086 0.000 0.804 243 E CB 0.097 29.748 29.700 -0.081 0.000 0.745 243 E HN 0.431 nan 8.360 nan 0.000 0.458 244 R N -1.072 119.379 120.500 -0.081 0.000 2.235 244 R HA -0.022 4.319 4.340 0.002 0.000 0.213 244 R C 1.337 177.594 176.300 -0.072 0.000 1.059 244 R CA 0.657 56.715 56.100 -0.070 0.000 0.997 244 R CB 0.114 30.374 30.300 -0.068 0.000 0.884 244 R HN 0.364 nan 8.270 nan 0.000 0.462 245 G N 0.530 109.279 108.800 -0.086 0.000 2.130 245 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 245 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 245 G C 0.009 174.846 174.900 -0.105 0.000 0.999 245 G CA 0.068 45.116 45.100 -0.087 0.000 0.686 245 G HN 0.278 nan 8.290 nan 0.000 0.515 246 S N -0.408 115.218 115.700 -0.123 0.000 2.596 246 S HA 0.615 5.087 4.470 0.002 0.000 0.260 246 S C 0.729 175.187 174.600 -0.238 0.000 1.336 246 S CA -0.144 57.962 58.200 -0.157 0.000 0.993 246 S CB 0.849 63.965 63.200 -0.140 0.000 0.923 246 S HN 0.438 nan 8.310 nan 0.000 0.567 247 L N 1.964 122.953 121.223 -0.391 0.000 2.295 247 L HA 0.517 4.858 4.340 0.002 0.000 0.285 247 L C -1.169 175.199 176.870 -0.838 0.000 1.035 247 L CA -0.704 53.744 54.840 -0.653 0.000 0.806 247 L CB 0.734 42.206 42.059 -0.979 0.000 1.214 247 L HN 0.344 nan 8.230 nan 0.000 0.426 248 L N 2.341 123.276 121.223 -0.479 0.000 2.362 248 L HA 0.868 5.209 4.340 0.002 0.000 0.271 248 L C 0.293 177.274 176.870 0.186 0.000 1.002 248 L CA -0.036 54.701 54.840 -0.171 0.000 0.818 248 L CB 2.051 44.033 42.059 -0.129 0.000 1.298 248 L HN 0.638 nan 8.230 nan 0.000 0.420 249 G N 0.199 109.248 108.800 0.415 0.000 2.642 249 G HA2 0.747 4.708 3.960 0.002 0.000 0.293 249 G HA3 0.747 4.708 3.960 0.002 0.000 0.293 249 G C -1.394 173.642 174.900 0.227 0.000 1.341 249 G CA -0.507 44.815 45.100 0.369 0.000 0.916 249 G HN 0.918 nan 8.290 nan 0.000 0.474 250 C N -0.725 118.667 119.300 0.153 0.000 3.288 250 C HA 0.990 5.451 4.460 0.002 0.000 0.318 250 C C -0.166 174.967 174.990 0.238 0.000 1.356 250 C CA -0.437 58.664 59.018 0.138 0.000 1.359 250 C CB 1.148 28.867 27.740 -0.034 0.000 1.688 250 C HN 1.737 nan 8.230 nan 0.000 0.467 251 S N 0.088 116.003 115.700 0.360 0.000 2.615 251 S HA 0.790 5.261 4.470 0.002 0.000 0.269 251 S C -1.473 173.340 174.600 0.356 0.000 1.161 251 S CA -0.743 57.716 58.200 0.432 0.000 0.817 251 S CB 0.783 64.128 63.200 0.242 0.000 1.131 251 S HN 0.958 nan 8.310 nan 0.000 0.467 252 I N 1.616 122.287 120.570 0.168 0.000 2.378 252 I HA 0.370 4.541 4.170 0.002 0.000 0.291 252 I C -0.280 175.858 176.117 0.034 0.000 0.992 252 I CA -0.509 60.780 61.300 -0.017 0.000 1.154 252 I CB 1.521 39.406 38.000 -0.191 0.000 1.315 252 I HN 0.827 nan 8.210 nan 0.000 0.448 253 D N 6.316 126.732 120.400 0.027 0.000 2.399 253 D HA 0.254 4.895 4.640 0.002 0.000 0.241 253 D C -0.622 175.692 176.300 0.023 0.000 1.133 253 D CA 0.220 54.241 54.000 0.035 0.000 0.890 253 D CB 0.907 41.731 40.800 0.039 0.000 1.201 253 D HN 0.338 nan 8.370 nan 0.000 0.432 254 I N 2.834 123.422 120.570 0.030 0.000 2.390 254 I HA 0.103 4.274 4.170 0.002 0.000 0.283 254 I C 0.335 176.466 176.117 0.023 0.000 1.016 254 I CA -0.265 61.052 61.300 0.028 0.000 1.151 254 I CB 1.376 39.399 38.000 0.039 0.000 1.293 254 I HN 0.486 nan 8.210 nan 0.000 0.458 255 S N 1.110 116.821 115.700 0.019 0.000 2.593 255 S HA 0.138 4.609 4.470 0.002 0.000 0.236 255 S C 0.850 175.460 174.600 0.017 0.000 0.991 255 S CA -0.385 57.825 58.200 0.017 0.000 0.963 255 S CB 0.244 63.453 63.200 0.015 0.000 0.865 255 S HN 0.492 nan 8.310 nan 0.000 0.488 256 S N 0.853 116.564 115.700 0.019 0.000 2.557 256 S HA 0.388 4.859 4.470 0.002 0.000 0.223 256 S C 1.052 175.665 174.600 0.021 0.000 0.969 256 S CA 0.200 58.412 58.200 0.019 0.000 0.927 256 S CB -0.069 63.144 63.200 0.022 0.000 0.806 256 S HN 0.399 nan 8.310 nan 0.000 0.489 257 V N 0.389 120.316 119.914 0.022 0.000 0.661 257 V HA -0.245 3.877 4.120 0.002 0.000 0.092 257 V C 0.562 176.674 176.094 0.029 0.000 1.201 257 V CA 1.523 63.837 62.300 0.023 0.000 3.194 257 V CB -0.880 30.955 31.823 0.020 0.000 0.411 257 V HN 0.439 nan 8.190 nan 0.000 0.399 258 L N 3.614 124.854 121.223 0.029 0.000 2.998 258 L HA 0.303 4.644 4.340 0.002 0.000 0.234 258 L C 0.705 177.599 176.870 0.040 0.000 1.350 258 L CA 1.514 56.375 54.840 0.035 0.000 1.202 258 L CB -0.762 41.316 42.059 0.031 0.000 1.583 258 L HN 0.896 nan 8.230 nan 0.000 0.456 259 D N -0.173 120.253 120.400 0.044 0.000 2.593 259 D HA 0.029 4.670 4.640 0.002 0.000 0.241 259 D C 0.375 176.713 176.300 0.062 0.000 1.257 259 D CA -0.388 53.641 54.000 0.049 0.000 0.828 259 D CB 0.122 40.947 40.800 0.042 0.000 1.049 259 D HN 0.222 nan 8.370 nan 0.000 0.490 260 M N 0.809 120.450 119.600 0.067 0.000 2.303 260 M HA 0.110 4.591 4.480 0.002 0.000 0.350 260 M C 0.270 176.634 176.300 0.107 0.000 1.518 260 M CA 0.778 56.130 55.300 0.086 0.000 1.070 260 M CB -0.056 32.594 32.600 0.084 0.000 1.910 260 M HN 0.045 nan 8.290 nan 0.000 0.458 261 E N -0.525 119.744 120.200 0.116 0.000 2.791 261 E HA -0.168 4.183 4.350 0.002 0.000 0.271 261 E C -0.394 176.293 176.600 0.145 0.000 1.044 261 E CA 0.422 56.895 56.400 0.123 0.000 0.814 261 E CB -0.987 28.844 29.700 0.219 0.000 1.400 261 E HN 0.890 nan 8.360 nan 0.000 0.423 262 A N 0.836 123.719 122.820 0.105 0.000 2.409 262 A HA 0.489 4.810 4.320 0.002 0.000 0.262 262 A C 0.312 177.959 177.584 0.105 0.000 1.113 262 A CA -0.194 51.904 52.037 0.100 0.000 0.790 262 A CB 0.352 19.396 19.000 0.074 0.000 1.046 262 A HN 0.278 nan 8.150 nan 0.000 0.496 263 I N 2.895 123.539 120.570 0.123 0.000 2.371 263 I HA 0.189 4.360 4.170 0.002 0.000 0.290 263 I C 1.297 177.472 176.117 0.096 0.000 1.028 263 I CA -0.246 61.128 61.300 0.124 0.000 1.345 263 I CB 1.313 39.405 38.000 0.153 0.000 1.407 263 I HN 0.848 nan 8.210 nan 0.000 0.501 264 T N 2.099 116.711 114.554 0.097 0.000 2.726 264 T HA 0.071 4.422 4.350 0.002 0.000 0.294 264 T C 0.931 175.707 174.700 0.128 0.000 1.013 264 T CA -0.215 61.953 62.100 0.114 0.000 0.996 264 T CB 0.679 69.613 68.868 0.111 0.000 1.016 264 T HN 0.486 nan 8.240 nan 0.000 0.529 265 F N 1.078 121.039 119.950 0.020 0.000 2.216 265 F HA 0.093 4.622 4.527 0.002 0.000 0.300 265 F C 2.151 177.936 175.800 -0.025 0.000 1.085 265 F CA 1.232 59.231 58.000 -0.002 0.000 1.326 265 F CB -0.225 38.767 39.000 -0.013 0.000 1.027 265 F HN 0.525 nan 8.300 nan 0.000 0.497 266 K N 0.588 121.078 120.400 0.151 0.000 2.437 266 K HA 0.066 4.388 4.320 0.002 0.000 0.198 266 K C -0.011 176.592 176.600 0.006 0.000 1.024 266 K CA 0.027 56.310 56.287 -0.007 0.000 1.148 266 K CB -0.004 32.498 32.500 0.004 0.000 0.860 266 K HN 0.123 nan 8.250 nan 0.000 0.515 267 K N 0.889 121.305 120.400 0.026 0.000 3.125 267 K HA -0.191 4.130 4.320 0.002 0.000 0.268 267 K C -0.552 176.144 176.600 0.161 0.000 1.078 267 K CA 0.517 56.845 56.287 0.068 0.000 0.775 267 K CB -1.861 30.645 32.500 0.009 0.000 1.253 267 K HN 0.257 nan 8.250 nan 0.000 0.486 268 L N 0.311 121.645 121.223 0.185 0.000 2.352 268 L HA 0.550 4.891 4.340 0.002 0.000 0.269 268 L C 0.502 177.480 176.870 0.180 0.000 1.034 268 L CA -1.290 53.680 54.840 0.216 0.000 0.806 268 L CB 1.740 43.810 42.059 0.018 0.000 1.244 268 L HN -0.169 nan 8.230 nan 0.000 0.447 269 V N 1.381 121.454 119.914 0.267 0.000 2.495 269 V HA 0.352 4.473 4.120 0.002 0.000 0.298 269 V C -0.122 176.069 176.094 0.162 0.000 1.031 269 V CA -0.986 61.370 62.300 0.093 0.000 0.871 269 V CB 1.682 33.310 31.823 -0.325 0.000 0.988 269 V HN 0.646 nan 8.190 nan 0.000 0.432 270 K N 2.166 122.620 120.400 0.089 0.000 2.118 270 K HA 0.547 4.868 4.320 0.002 0.000 0.264 270 K C 1.074 177.751 176.600 0.128 0.000 1.000 270 K CA 0.137 56.475 56.287 0.085 0.000 0.929 270 K CB 1.024 33.550 32.500 0.043 0.000 1.021 270 K HN 1.081 nan 8.250 nan 0.000 0.463 271 G N 1.898 110.773 108.800 0.126 0.000 2.341 271 G HA2 -0.272 3.689 3.960 0.002 0.000 0.292 271 G HA3 -0.272 3.689 3.960 0.002 0.000 0.292 271 G C -0.566 174.451 174.900 0.195 0.000 1.021 271 G CA 0.711 45.889 45.100 0.130 0.000 0.905 271 G HN 0.738 nan 8.290 nan 0.000 0.508 272 H N -0.377 118.744 119.070 0.084 0.000 2.667 272 H HA 0.675 5.232 4.556 0.002 0.000 0.353 272 H C 0.128 175.507 175.328 0.086 0.000 1.072 272 H CA 0.056 56.112 56.048 0.014 0.000 1.214 272 H CB 1.292 30.961 29.762 -0.154 0.000 1.600 272 H HN 0.566 nan 8.280 nan 0.000 0.527 273 A N 5.016 127.627 122.820 -0.348 0.000 2.396 273 A HA 0.343 4.664 4.320 0.002 0.000 0.279 273 A C -1.128 176.217 177.584 -0.398 0.000 1.165 273 A CA -0.005 51.891 52.037 -0.234 0.000 0.824 273 A CB -0.617 18.287 19.000 -0.160 0.000 1.100 273 A HN 0.622 nan 8.150 nan 0.000 0.516 274 Y N 1.128 121.323 120.300 -0.175 0.000 2.457 274 Y HA 0.432 4.984 4.550 0.002 0.000 0.333 274 Y C 0.804 176.637 175.900 -0.113 0.000 1.119 274 Y CA -0.171 57.838 58.100 -0.151 0.000 1.143 274 Y CB 2.055 40.472 38.460 -0.072 0.000 1.230 274 Y HN 0.605 nan 8.280 nan 0.000 0.469 275 S N 1.468 117.185 115.700 0.028 0.000 2.480 275 S HA 0.405 4.876 4.470 0.002 0.000 0.286 275 S C -0.723 173.835 174.600 -0.070 0.000 1.180 275 S CA -0.786 57.425 58.200 0.018 0.000 1.075 275 S CB 0.940 64.126 63.200 -0.022 0.000 0.996 275 S HN 0.347 nan 8.310 nan 0.000 0.487 276 V N 3.967 123.833 119.914 -0.081 0.000 2.368 276 V HA 0.225 4.346 4.120 0.002 0.000 0.266 276 V C 1.311 177.276 176.094 -0.216 0.000 1.045 276 V CA -0.078 62.094 62.300 -0.213 0.000 0.899 276 V CB 0.583 32.279 31.823 -0.212 0.000 1.006 276 V HN 1.131 nan 8.190 nan 0.000 0.470 277 T N 0.747 115.129 114.554 -0.286 0.000 3.044 277 T HA 0.516 4.868 4.350 0.002 0.000 0.260 277 T C 0.562 175.091 174.700 -0.286 0.000 1.019 277 T CA 0.333 62.279 62.100 -0.258 0.000 0.921 277 T CB 0.497 69.211 68.868 -0.257 0.000 1.053 277 T HN 0.957 nan 8.240 nan 0.000 0.533 278 G N -0.195 108.397 108.800 -0.347 0.000 2.466 278 G HA2 0.650 4.611 3.960 0.002 0.000 0.291 278 G HA3 0.650 4.611 3.960 0.002 0.000 0.291 278 G C -2.042 172.731 174.900 -0.212 0.000 1.460 278 G CA -0.342 44.592 45.100 -0.277 0.000 0.791 278 G HN 0.847 nan 8.290 nan 0.000 0.505 279 A N 0.186 123.008 122.820 0.005 0.000 2.532 279 A HA 0.863 5.184 4.320 0.002 0.000 0.296 279 A C -0.958 176.730 177.584 0.174 0.000 1.058 279 A CA -0.398 51.696 52.037 0.096 0.000 0.729 279 A CB 1.911 20.752 19.000 -0.266 0.000 1.285 279 A HN 1.093 nan 8.150 nan 0.000 0.396 280 K N 1.474 122.030 120.400 0.260 0.000 2.562 280 K HA 0.463 4.784 4.320 0.002 0.000 0.267 280 K C -1.266 175.339 176.600 0.009 0.000 0.938 280 K CA -0.409 55.934 56.287 0.094 0.000 0.840 280 K CB 1.749 34.255 32.500 0.010 0.000 1.390 280 K HN 0.817 nan 8.250 nan 0.000 0.428 281 Q N 2.170 121.964 119.800 -0.010 0.000 2.257 281 Q HA 0.400 4.741 4.340 0.002 0.000 0.255 281 Q C -0.490 175.434 176.000 -0.126 0.000 0.920 281 Q CA -0.965 54.781 55.803 -0.096 0.000 0.927 281 Q CB 1.960 30.668 28.738 -0.050 0.000 1.229 281 Q HN 0.458 nan 8.270 nan 0.000 0.433 282 V N -0.234 119.563 119.914 -0.195 0.000 2.815 282 V HA 0.491 4.612 4.120 0.002 0.000 0.314 282 V C -0.443 175.633 176.094 -0.031 0.000 1.064 282 V CA -1.171 61.045 62.300 -0.141 0.000 0.952 282 V CB 2.060 33.729 31.823 -0.257 0.000 1.020 282 V HN 0.674 nan 8.190 nan 0.000 0.439 283 N N 2.636 121.358 118.700 0.037 0.000 2.415 283 N HA 0.263 5.004 4.740 0.002 0.000 0.246 283 N C -1.486 174.128 175.510 0.173 0.000 1.078 283 N CA 0.111 53.212 53.050 0.086 0.000 0.942 283 N CB 1.020 39.550 38.487 0.073 0.000 1.140 283 N HN 0.963 nan 8.380 nan 0.000 0.501 284 Y N 2.162 122.489 120.300 0.045 0.000 2.328 284 Y HA 0.234 4.785 4.550 0.002 0.000 0.333 284 Y C 0.550 176.487 175.900 0.062 0.000 0.958 284 Y CA -0.678 57.480 58.100 0.096 0.000 1.167 284 Y CB 0.666 39.243 38.460 0.195 0.000 1.151 284 Y HN 0.513 nan 8.280 nan 0.000 0.470 285 R N 4.292 124.596 120.500 -0.326 0.000 3.627 285 R HA -0.248 4.094 4.340 0.002 0.000 0.281 285 R C 0.960 177.162 176.300 -0.163 0.000 1.140 285 R CA 1.130 57.021 56.100 -0.350 0.000 0.761 285 R CB -1.843 28.085 30.300 -0.620 0.000 1.181 285 R HN 1.369 nan 8.270 nan 0.000 0.472 286 G N -1.066 107.692 108.800 -0.069 0.000 2.175 286 G HA2 -0.332 3.629 3.960 0.002 0.000 0.244 286 G HA3 -0.332 3.629 3.960 0.002 0.000 0.244 286 G C 0.033 174.931 174.900 -0.003 0.000 0.982 286 G CA 0.650 45.735 45.100 -0.026 0.000 0.641 286 G HN 0.433 nan 8.290 nan 0.000 0.527 287 Q N -1.349 118.462 119.800 0.018 0.000 2.418 287 Q HA 0.748 5.089 4.340 0.002 0.000 0.276 287 Q C -0.414 175.639 176.000 0.089 0.000 1.081 287 Q CA -0.874 54.962 55.803 0.055 0.000 0.864 287 Q CB 2.721 31.504 28.738 0.075 0.000 1.384 287 Q HN 0.221 nan 8.270 nan 0.000 0.467 288 V N 1.596 121.545 119.914 0.059 0.000 2.334 288 V HA 0.403 4.524 4.120 0.002 0.000 0.281 288 V C -0.922 175.161 176.094 -0.019 0.000 1.016 288 V CA -0.561 61.749 62.300 0.017 0.000 0.832 288 V CB 1.321 33.139 31.823 -0.010 0.000 0.999 288 V HN 0.454 nan 8.190 nan 0.000 0.439 289 V N 3.593 123.461 119.914 -0.076 0.000 2.513 289 V HA 0.435 4.556 4.120 0.002 0.000 0.299 289 V C 0.340 176.236 176.094 -0.330 0.000 1.035 289 V CA -0.472 61.715 62.300 -0.188 0.000 0.889 289 V CB 2.144 33.814 31.823 -0.256 0.000 0.988 289 V HN 0.803 nan 8.190 nan 0.000 0.440 290 S N 5.652 121.124 115.700 -0.380 0.000 2.439 290 S HA 0.610 5.081 4.470 0.002 0.000 0.282 290 S C -0.300 174.053 174.600 -0.411 0.000 1.170 290 S CA -0.338 57.520 58.200 -0.569 0.000 1.054 290 S CB -0.028 62.499 63.200 -1.121 0.000 0.956 290 S HN 0.458 nan 8.310 nan 0.000 0.490 291 L N 3.799 124.880 121.223 -0.238 0.000 2.322 291 L HA 0.710 5.051 4.340 0.002 0.000 0.269 291 L C -0.309 176.739 176.870 0.297 0.000 1.012 291 L CA -0.867 53.924 54.840 -0.082 0.000 0.815 291 L CB 1.504 43.387 42.059 -0.294 0.000 1.295 291 L HN 0.524 nan 8.230 nan 0.000 0.438 292 I N 1.185 121.930 120.570 0.291 0.000 2.647 292 I HA 0.468 4.639 4.170 0.002 0.000 0.295 292 I C -0.953 175.107 176.117 -0.094 0.000 1.078 292 I CA -0.525 60.815 61.300 0.066 0.000 1.048 292 I CB 2.311 40.177 38.000 -0.224 0.000 1.239 292 I HN 0.646 nan 8.210 nan 0.000 0.421 293 R N 8.330 128.517 120.500 -0.521 0.000 2.589 293 R HA 0.766 5.107 4.340 0.002 0.000 0.293 293 R C -1.224 174.662 176.300 -0.690 0.000 0.963 293 R CA -0.683 54.856 56.100 -0.935 0.000 0.905 293 R CB 1.628 30.849 30.300 -1.798 0.000 1.144 293 R HN 0.817 nan 8.270 nan 0.000 0.459 294 M N 1.741 120.887 119.600 -0.757 0.000 2.664 294 M HA 0.564 5.045 4.480 0.002 0.000 0.279 294 M C -1.544 174.377 176.300 -0.632 0.000 1.275 294 M CA -1.070 53.862 55.300 -0.612 0.000 0.829 294 M CB 2.622 34.887 32.600 -0.559 0.000 1.727 294 M HN 0.557 nan 8.290 nan 0.000 0.459 295 R N 1.851 122.179 120.500 -0.287 0.000 2.538 295 R HA 0.355 4.696 4.340 0.002 0.000 0.292 295 R C -1.543 174.712 176.300 -0.074 0.000 1.008 295 R CA -0.559 55.435 56.100 -0.176 0.000 0.896 295 R CB 1.409 31.617 30.300 -0.153 0.000 1.187 295 R HN 0.919 nan 8.270 nan 0.000 0.440 296 N N 5.896 124.575 118.700 -0.035 0.000 2.420 296 N HA 0.079 4.820 4.740 0.002 0.000 0.262 296 N C -1.727 173.689 175.510 -0.156 0.000 1.144 296 N CA -1.842 51.016 53.050 -0.320 0.000 0.952 296 N CB 1.330 39.774 38.487 -0.071 0.000 1.081 296 N HN 0.459 nan 8.380 nan 0.000 0.480 297 P HA -0.081 nan 4.420 nan 0.000 0.231 297 P C 0.863 178.222 177.300 0.098 0.000 1.158 297 P CA 0.742 63.780 63.100 -0.103 0.000 0.763 297 P CB 0.029 31.614 31.700 -0.191 0.000 0.805 298 W N 0.594 121.903 121.300 0.015 0.000 2.467 298 W HA 0.174 4.836 4.660 0.002 0.000 0.275 298 W C 1.857 178.355 176.519 -0.034 0.000 1.239 298 W CA 1.481 58.826 57.345 -0.000 0.000 1.266 298 W CB -1.456 28.013 29.460 0.016 0.000 1.112 298 W HN 0.222 nan 8.180 nan 0.000 0.576 299 G N 0.793 109.716 108.800 0.205 0.000 2.157 299 G HA2 -0.254 3.707 3.960 0.002 0.000 0.248 299 G HA3 -0.254 3.707 3.960 0.002 0.000 0.248 299 G C 0.089 175.083 174.900 0.157 0.000 0.979 299 G CA 0.444 45.610 45.100 0.110 0.000 0.650 299 G HN 0.400 nan 8.290 nan 0.000 0.529 300 E N -2.554 117.797 120.200 0.252 0.000 2.422 300 E HA 0.572 4.924 4.350 0.002 0.000 0.280 300 E C -0.359 176.456 176.600 0.358 0.000 1.091 300 E CA -0.843 55.705 56.400 0.246 0.000 0.849 300 E CB 1.340 31.141 29.700 0.168 0.000 1.353 300 E HN 1.370 nan 8.360 nan 0.000 0.449 301 V N -0.035 120.058 119.914 0.297 0.000 3.434 301 V HA -0.168 3.953 4.120 0.002 0.000 0.459 301 V C -1.012 175.268 176.094 0.309 0.000 0.681 301 V CA 1.320 63.806 62.300 0.309 0.000 1.967 301 V CB -1.313 30.807 31.823 0.496 0.000 2.417 301 V HN 0.739 nan 8.190 nan 0.000 0.495 302 E N 3.977 124.305 120.200 0.213 0.000 2.277 302 E HA 0.346 4.697 4.350 0.002 0.000 0.266 302 E C 0.007 176.537 176.600 -0.118 0.000 0.901 302 E CA -0.851 55.615 56.400 0.111 0.000 0.782 302 E CB 1.956 31.801 29.700 0.242 0.000 1.228 302 E HN 0.708 nan 8.360 nan 0.000 0.424 303 W N 3.376 124.146 121.300 -0.884 0.000 2.391 303 W HA -0.094 4.567 4.660 0.002 0.000 0.339 303 W C 0.196 176.550 176.519 -0.274 0.000 1.252 303 W CA 1.018 57.986 57.345 -0.629 0.000 1.304 303 W CB 0.670 29.529 29.460 -1.002 0.000 1.179 303 W HN 0.655 nan 8.180 nan 0.000 0.567 304 T N 2.082 116.276 114.554 -0.599 0.000 3.054 304 T HA 0.255 4.606 4.350 0.002 0.000 0.255 304 T C 0.864 175.070 174.700 -0.824 0.000 1.035 304 T CA 0.252 62.029 62.100 -0.539 0.000 0.941 304 T CB 0.388 69.039 68.868 -0.362 0.000 1.026 304 T HN 0.449 nan 8.240 nan 0.000 0.533 305 G N 1.462 109.152 108.800 -1.851 0.000 2.504 305 G HA2 0.552 4.513 3.960 0.002 0.000 0.257 305 G HA3 0.552 4.513 3.960 0.002 0.000 0.257 305 G C 0.228 174.869 174.900 -0.432 0.000 1.451 305 G CA -0.537 43.767 45.100 -1.327 0.000 1.059 305 G HN 0.657 nan 8.290 nan 0.000 0.550 306 A N -2.235 120.594 122.820 0.015 0.000 2.546 306 A HA 0.385 4.706 4.320 0.002 0.000 0.243 306 A C 0.232 178.035 177.584 0.366 0.000 1.063 306 A CA 0.950 53.003 52.037 0.027 0.000 0.757 306 A CB -0.917 18.107 19.000 0.040 0.000 0.991 306 A HN 1.258 nan 8.150 nan 0.000 0.503 307 W N 0.262 121.628 121.300 0.109 0.000 1.619 307 W HA -0.295 4.366 4.660 0.002 0.000 0.250 307 W C 1.155 178.071 176.519 0.661 0.000 1.014 307 W CA 0.631 58.054 57.345 0.130 0.000 0.427 307 W CB -2.286 27.240 29.460 0.110 0.000 2.027 307 W HN 1.056 nan 8.180 nan 0.000 1.216 308 S N 0.734 116.840 115.700 0.675 0.000 2.587 308 S HA 0.120 4.592 4.470 0.002 0.000 0.260 308 S C 1.087 176.064 174.600 0.628 0.000 1.353 308 S CA 0.300 58.873 58.200 0.622 0.000 0.995 308 S CB 0.961 64.283 63.200 0.204 0.000 0.912 308 S HN 0.095 nan 8.310 nan 0.000 0.568 309 D N 1.253 121.933 120.400 0.466 0.000 2.154 309 D HA -0.107 4.534 4.640 0.002 0.000 0.190 309 D C 1.363 177.784 176.300 0.201 0.000 1.003 309 D CA 2.088 56.260 54.000 0.286 0.000 0.849 309 D CB -0.519 40.399 40.800 0.197 0.000 0.942 309 D HN 0.566 nan 8.370 nan 0.000 0.446 310 S N -0.641 115.172 115.700 0.187 0.000 2.575 310 S HA 0.143 4.614 4.470 0.002 0.000 0.237 310 S C 0.503 175.196 174.600 0.155 0.000 0.975 310 S CA -0.366 57.918 58.200 0.140 0.000 0.960 310 S CB 0.608 63.852 63.200 0.075 0.000 0.822 310 S HN 0.064 nan 8.310 nan 0.000 0.472 311 S N 1.940 117.780 115.700 0.234 0.000 2.585 311 S HA 0.138 4.609 4.470 0.002 0.000 0.273 311 S C 1.543 176.187 174.600 0.073 0.000 1.339 311 S CA -0.103 58.153 58.200 0.094 0.000 1.028 311 S CB 0.671 63.878 63.200 0.011 0.000 0.906 311 S HN 0.524 nan 8.310 nan 0.000 0.528 312 S N 2.397 118.070 115.700 -0.046 0.000 2.481 312 S HA -0.046 4.425 4.470 0.002 0.000 0.231 312 S C 1.283 175.805 174.600 -0.130 0.000 0.996 312 S CA 0.842 59.016 58.200 -0.043 0.000 0.942 312 S CB -0.465 62.706 63.200 -0.047 0.000 0.768 312 S HN 0.750 nan 8.310 nan 0.000 0.520 313 E N 1.355 121.302 120.200 -0.421 0.000 2.130 313 E HA -0.102 4.249 4.350 0.002 0.000 0.196 313 E C 1.255 177.539 176.600 -0.528 0.000 0.998 313 E CA 1.624 57.541 56.400 -0.806 0.000 0.806 313 E CB -0.559 27.795 29.700 -2.244 0.000 0.738 313 E HN 0.817 nan 8.360 nan 0.000 0.459 314 W N 1.128 122.312 121.300 -0.192 0.000 2.392 314 W HA -0.109 4.552 4.660 0.002 0.000 0.279 314 W C 1.717 178.278 176.519 0.070 0.000 1.225 314 W CA 0.448 57.816 57.345 0.038 0.000 1.233 314 W CB -0.217 29.282 29.460 0.064 0.000 1.122 314 W HN 0.076 nan 8.180 nan 0.000 0.561 315 N N 0.175 119.005 118.700 0.217 0.000 2.309 315 N HA -0.115 4.626 4.740 0.002 0.000 0.182 315 N C 0.693 176.280 175.510 0.129 0.000 1.018 315 N CA 1.032 54.173 53.050 0.152 0.000 0.876 315 N CB -0.573 37.967 38.487 0.087 0.000 0.972 315 N HN 0.281 nan 8.380 nan 0.000 0.434 316 N N 0.697 119.480 118.700 0.138 0.000 2.251 316 N HA 0.052 4.793 4.740 0.002 0.000 0.217 316 N C 0.077 175.694 175.510 0.178 0.000 1.124 316 N CA -0.036 53.060 53.050 0.078 0.000 0.843 316 N CB 1.016 39.440 38.487 -0.105 0.000 1.024 316 N HN 0.101 nan 8.380 nan 0.000 0.501 317 V N -2.400 117.684 119.914 0.282 0.000 2.850 317 V HA 0.377 4.498 4.120 0.002 0.000 0.315 317 V C 0.480 176.703 176.094 0.215 0.000 1.064 317 V CA -1.237 61.247 62.300 0.307 0.000 0.979 317 V CB 1.914 33.978 31.823 0.402 0.000 1.039 317 V HN -0.018 nan 8.190 nan 0.000 0.452 318 D N 3.395 123.900 120.400 0.174 0.000 2.658 318 D HA 0.016 4.657 4.640 0.002 0.000 0.230 318 D C -1.604 174.791 176.300 0.159 0.000 1.118 318 D CA -0.464 53.625 54.000 0.149 0.000 0.848 318 D CB 1.755 42.642 40.800 0.145 0.000 1.160 318 D HN 0.428 nan 8.370 nan 0.000 0.497 319 P HA -0.191 nan 4.420 nan 0.000 0.216 319 P C 1.083 178.476 177.300 0.154 0.000 1.150 319 P CA 1.154 64.336 63.100 0.137 0.000 0.843 319 P CB -0.105 31.666 31.700 0.118 0.000 0.787 320 Y N 1.049 121.383 120.300 0.057 0.000 2.184 320 Y HA -0.115 4.436 4.550 0.002 0.000 0.290 320 Y C 2.015 177.944 175.900 0.049 0.000 1.129 320 Y CA 1.440 59.566 58.100 0.044 0.000 1.144 320 Y CB -0.861 37.620 38.460 0.035 0.000 0.995 320 Y HN -0.032 nan 8.280 nan 0.000 0.513 321 E N 0.244 120.308 120.200 -0.226 0.000 2.077 321 E HA -0.250 4.101 4.350 0.002 0.000 0.193 321 E C 2.343 178.859 176.600 -0.141 0.000 0.989 321 E CA 1.146 57.369 56.400 -0.294 0.000 0.800 321 E CB -0.302 29.360 29.700 -0.063 0.000 0.746 321 E HN 0.424 nan 8.360 nan 0.000 0.452 322 R N 1.236 121.753 120.500 0.029 0.000 2.091 322 R HA -0.214 4.128 4.340 0.002 0.000 0.238 322 R C 1.788 178.005 176.300 -0.137 0.000 1.136 322 R CA 2.128 58.262 56.100 0.057 0.000 0.959 322 R CB -0.191 30.209 30.300 0.167 0.000 0.856 322 R HN 0.087 nan 8.270 nan 0.000 0.437 323 D N -0.387 119.953 120.400 -0.099 0.000 2.144 323 D HA -0.195 4.447 4.640 0.002 0.000 0.200 323 D C 2.049 178.270 176.300 -0.132 0.000 0.978 323 D CA 1.146 55.093 54.000 -0.090 0.000 0.833 323 D CB 0.079 40.878 40.800 -0.002 0.000 0.961 323 D HN 0.367 nan 8.370 nan 0.000 0.470 324 Q N -0.507 119.146 119.800 -0.244 0.000 2.096 324 Q HA -0.063 4.278 4.340 0.002 0.000 0.197 324 Q C 1.928 177.862 176.000 -0.111 0.000 0.964 324 Q CA 0.876 56.548 55.803 -0.219 0.000 0.838 324 Q CB 0.121 28.591 28.738 -0.446 0.000 0.906 324 Q HN 0.366 nan 8.270 nan 0.000 0.444 325 L N -0.187 120.942 121.223 -0.157 0.000 2.221 325 L HA 0.184 4.525 4.340 0.002 0.000 0.202 325 L C 1.564 178.390 176.870 -0.074 0.000 1.074 325 L CA -0.013 54.787 54.840 -0.067 0.000 0.795 325 L CB -0.022 41.842 42.059 -0.325 0.000 0.960 325 L HN 0.028 nan 8.230 nan 0.000 0.458 326 R N 1.697 121.887 120.500 -0.517 0.000 2.234 326 R HA 0.360 4.702 4.340 0.002 0.000 0.324 326 R C -1.497 174.627 176.300 -0.292 0.000 1.054 326 R CA -0.035 55.644 56.100 -0.701 0.000 0.912 326 R CB 1.103 30.427 30.300 -1.627 0.000 1.030 326 R HN -0.118 nan 8.270 nan 0.000 0.455 327 V N 6.159 126.007 119.914 -0.109 0.000 2.407 327 V HA 0.252 4.373 4.120 0.002 0.000 0.291 327 V C -0.027 176.060 176.094 -0.012 0.000 1.018 327 V CA -0.839 61.437 62.300 -0.039 0.000 0.842 327 V CB 1.706 33.542 31.823 0.023 0.000 0.996 327 V HN 0.640 nan 8.190 nan 0.000 0.426 328 K N 5.151 125.535 120.400 -0.026 0.000 2.171 328 K HA 0.512 4.833 4.320 0.002 0.000 0.274 328 K C -0.587 176.033 176.600 0.034 0.000 1.110 328 K CA -0.123 56.170 56.287 0.010 0.000 0.952 328 K CB 0.295 32.794 32.500 -0.002 0.000 1.309 328 K HN 0.507 nan 8.250 nan 0.000 0.414 329 M N 1.763 121.400 119.600 0.062 0.000 2.365 329 M HA 0.095 4.576 4.480 0.002 0.000 0.287 329 M C -1.564 174.791 176.300 0.092 0.000 1.154 329 M CA -0.740 54.598 55.300 0.063 0.000 0.941 329 M CB 2.048 34.678 32.600 0.050 0.000 1.704 329 M HN 0.177 nan 8.290 nan 0.000 0.479 330 E N 2.476 122.726 120.200 0.083 0.000 1.814 330 E HA 0.266 4.617 4.350 0.002 0.000 0.264 330 E C -0.693 175.967 176.600 0.100 0.000 1.179 330 E CA 0.283 56.745 56.400 0.104 0.000 0.972 330 E CB -0.017 29.732 29.700 0.082 0.000 1.077 330 E HN 0.539 nan 8.360 nan 0.000 0.417 331 D N 2.307 122.778 120.400 0.119 0.000 2.539 331 D HA 0.188 4.830 4.640 0.002 0.000 0.232 331 D C 1.193 177.562 176.300 0.115 0.000 1.256 331 D CA 0.141 54.197 54.000 0.092 0.000 0.810 331 D CB 0.082 40.919 40.800 0.061 0.000 1.090 331 D HN 0.444 nan 8.370 nan 0.000 0.519 332 G N 0.482 109.397 108.800 0.192 0.000 2.205 332 G HA2 -0.331 3.630 3.960 0.002 0.000 0.261 332 G HA3 -0.331 3.630 3.960 0.002 0.000 0.261 332 G C 0.063 175.114 174.900 0.252 0.000 0.980 332 G CA 0.369 45.618 45.100 0.249 0.000 0.632 332 G HN 0.581 nan 8.290 nan 0.000 0.533 333 E N -0.030 120.264 120.200 0.157 0.000 2.204 333 E HA 0.703 5.054 4.350 0.002 0.000 0.276 333 E C -0.072 176.611 176.600 0.139 0.000 0.974 333 E CA -1.046 55.336 56.400 -0.029 0.000 0.815 333 E CB 0.703 30.342 29.700 -0.101 0.000 1.119 333 E HN 0.691 nan 8.360 nan 0.000 0.393 334 F N 0.545 120.518 119.950 0.037 0.000 2.773 334 F HA 0.604 5.132 4.527 0.002 0.000 0.314 334 F C -1.880 173.949 175.800 0.049 0.000 1.160 334 F CA -1.385 56.715 58.000 0.166 0.000 0.920 334 F CB 0.608 39.820 39.000 0.353 0.000 1.323 334 F HN 0.317 nan 8.300 nan 0.000 0.457 335 W N 1.729 123.416 121.300 0.644 0.000 2.578 335 W HA 0.845 5.506 4.660 0.002 0.000 0.346 335 W C -0.649 176.218 176.519 0.579 0.000 1.075 335 W CA -0.701 56.934 57.345 0.483 0.000 1.233 335 W CB 1.938 31.730 29.460 0.554 0.000 1.358 335 W HN 0.411 nan 8.180 nan 0.000 0.574 336 M N 1.573 121.500 119.600 0.546 0.000 2.531 336 M HA 0.297 4.778 4.480 0.002 0.000 0.286 336 M C -0.104 176.318 176.300 0.202 0.000 1.232 336 M CA -0.951 54.558 55.300 0.349 0.000 0.877 336 M CB 2.335 34.947 32.600 0.019 0.000 1.726 336 M HN 0.438 nan 8.290 nan 0.000 0.463 337 S N 0.301 116.123 115.700 0.204 0.000 2.585 337 S HA 0.224 4.696 4.470 0.002 0.000 0.273 337 S C 0.608 175.292 174.600 0.140 0.000 1.339 337 S CA -0.497 57.712 58.200 0.015 0.000 1.028 337 S CB 0.611 63.897 63.200 0.143 0.000 0.906 337 S HN 0.691 nan 8.310 nan 0.000 0.528 338 F N 1.911 121.824 119.950 -0.062 0.000 2.216 338 F HA -0.036 4.492 4.527 0.002 0.000 0.300 338 F C 2.534 178.412 175.800 0.129 0.000 1.085 338 F CA 1.616 59.637 58.000 0.036 0.000 1.326 338 F CB -0.305 38.620 39.000 -0.125 0.000 1.027 338 F HN 0.770 nan 8.300 nan 0.000 0.497 339 R N 0.257 120.782 120.500 0.042 0.000 2.073 339 R HA -0.171 4.170 4.340 0.002 0.000 0.234 339 R C 1.938 178.218 176.300 -0.033 0.000 1.134 339 R CA 2.063 58.142 56.100 -0.034 0.000 0.952 339 R CB -0.565 29.763 30.300 0.047 0.000 0.850 339 R HN 0.217 nan 8.270 nan 0.000 0.433 340 D N -0.201 120.235 120.400 0.059 0.000 2.144 340 D HA -0.175 4.466 4.640 0.002 0.000 0.200 340 D C 1.584 177.853 176.300 -0.051 0.000 0.978 340 D CA 0.994 55.022 54.000 0.047 0.000 0.833 340 D CB -0.274 40.618 40.800 0.155 0.000 0.961 340 D HN 0.230 nan 8.370 nan 0.000 0.470 341 F N 1.074 120.930 119.950 -0.157 0.000 2.126 341 F HA -0.204 4.324 4.527 0.002 0.000 0.299 341 F C 2.095 177.826 175.800 -0.114 0.000 1.096 341 F CA 1.203 59.142 58.000 -0.102 0.000 1.255 341 F CB -0.056 38.868 39.000 -0.127 0.000 0.997 341 F HN -0.181 nan 8.300 nan 0.000 0.479 342 M N -0.016 119.374 119.600 -0.351 0.000 2.394 342 M HA -0.076 4.405 4.480 0.002 0.000 0.264 342 M C 2.191 178.328 176.300 -0.272 0.000 1.073 342 M CA 1.226 56.270 55.300 -0.426 0.000 1.111 342 M CB -1.192 31.131 32.600 -0.462 0.000 1.401 342 M HN 0.250 nan 8.290 nan 0.000 0.448 343 R N 0.101 120.484 120.500 -0.194 0.000 2.140 343 R HA -0.039 4.302 4.340 0.002 0.000 0.213 343 R C 1.737 177.948 176.300 -0.148 0.000 1.059 343 R CA 0.789 56.815 56.100 -0.124 0.000 1.000 343 R CB 0.437 30.707 30.300 -0.050 0.000 0.910 343 R HN 0.211 nan 8.270 nan 0.000 0.455 344 E N -0.673 119.398 120.200 -0.215 0.000 2.251 344 E HA 0.039 4.391 4.350 0.002 0.000 0.194 344 E C -0.183 176.101 176.600 -0.526 0.000 0.964 344 E CA 0.371 56.578 56.400 -0.322 0.000 0.868 344 E CB 0.253 29.723 29.700 -0.384 0.000 0.828 344 E HN 0.099 nan 8.360 nan 0.000 0.481 345 F N 1.069 120.747 119.950 -0.454 0.000 2.399 345 F HA 0.104 4.632 4.527 0.002 0.000 0.328 345 F C 1.850 177.454 175.800 -0.328 0.000 1.084 345 F CA -0.025 57.707 58.000 -0.446 0.000 1.053 345 F CB 1.485 40.032 39.000 -0.755 0.000 1.209 345 F HN -0.181 nan 8.300 nan 0.000 0.502 346 T N -1.737 112.812 114.554 -0.008 0.000 2.990 346 T HA 0.237 4.588 4.350 0.002 0.000 0.249 346 T C 0.253 175.007 174.700 0.090 0.000 1.039 346 T CA -0.236 61.872 62.100 0.012 0.000 1.036 346 T CB 0.069 68.953 68.868 0.026 0.000 0.994 346 T HN 0.617 nan 8.240 nan 0.000 0.489 347 R N -0.130 120.459 120.500 0.148 0.000 2.740 347 R HA 0.795 5.136 4.340 0.002 0.000 0.273 347 R C -2.110 174.343 176.300 0.254 0.000 0.998 347 R CA -1.204 55.032 56.100 0.228 0.000 0.900 347 R CB 1.461 31.926 30.300 0.276 0.000 1.223 347 R HN 0.147 nan 8.270 nan 0.000 0.466 348 L N 0.613 122.039 121.223 0.338 0.000 2.386 348 L HA 0.558 4.899 4.340 0.002 0.000 0.271 348 L C -1.398 175.736 176.870 0.441 0.000 0.993 348 L CA -0.225 54.836 54.840 0.369 0.000 0.819 348 L CB 2.459 44.742 42.059 0.374 0.000 1.294 348 L HN 0.838 nan 8.230 nan 0.000 0.414 349 E N 5.510 125.945 120.200 0.392 0.000 2.210 349 E HA 0.601 4.952 4.350 0.002 0.000 0.266 349 E C -1.244 175.573 176.600 0.360 0.000 0.883 349 E CA -0.347 56.306 56.400 0.422 0.000 0.761 349 E CB 2.480 32.441 29.700 0.435 0.000 1.156 349 E HN 0.503 nan 8.360 nan 0.000 0.412 350 I N 2.219 122.966 120.570 0.294 0.000 2.439 350 I HA 0.258 4.429 4.170 0.002 0.000 0.285 350 I C -0.788 175.365 176.117 0.060 0.000 1.021 350 I CA -0.970 60.401 61.300 0.119 0.000 1.091 350 I CB 1.516 39.616 38.000 0.167 0.000 1.242 350 I HN 0.555 nan 8.210 nan 0.000 0.439 351 C N 7.571 126.799 119.300 -0.121 0.000 2.223 351 C HA 0.421 4.882 4.460 0.002 0.000 0.324 351 C C 0.054 174.976 174.990 -0.113 0.000 1.196 351 C CA -0.521 58.448 59.018 -0.082 0.000 1.628 351 C CB -0.915 26.753 27.740 -0.120 0.000 2.229 351 C HN 0.673 nan 8.230 nan 0.000 0.486 352 N N 4.461 123.130 118.700 -0.052 0.000 2.509 352 N HA 0.469 5.210 4.740 0.002 0.000 0.287 352 N C -0.276 175.197 175.510 -0.061 0.000 1.121 352 N CA -0.360 52.656 53.050 -0.057 0.000 0.977 352 N CB 1.423 39.892 38.487 -0.030 0.000 1.167 352 N HN 0.476 nan 8.380 nan 0.000 0.476 353 L N 0.000 121.186 121.223 -0.061 0.000 2.949 353 L HA 0.000 4.341 4.340 0.002 0.000 0.249 353 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 353 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502