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 1ey3_1_B DATA FIRST_RESID 33 DATA SEQUENCE FQYIITEKKG KNSSVGLIQL NRPKALNALC NGLIEELNQA LETFEEDPAV DATA SEQUENCE GAIVLTGGEK AFAAGADIKE MQNRTFQDCY SGKFLSHWDH ITRIKKPVIA DATA SEQUENCE AVNGYALGGG CELAMMCDII YAGEKAQFGQ PEILLGTIPG AGGTQRLTRA DATA SEQUENCE VGKSLAMEMV LTGDRISAQD AKQAGLVSKI FPVETLVEEA IQCAEKIANN DATA SEQUENCE SKIIVAMAKE SVNAAFEMTL TEGNKLEKKL FYSTFATDDR REGMSAFVEK DATA SEQUENCE RKANFKDH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 33 F C 0.000 175.726 175.800 -0.123 0.000 0.967 33 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 33 F CB 0.000 38.971 39.000 -0.047 0.000 1.145 34 Q N 0.298 120.090 119.800 -0.014 0.000 2.378 34 Q HA 0.143 4.484 4.340 0.000 0.000 0.216 34 Q C 0.277 176.025 176.000 -0.419 0.000 0.892 34 Q CA 0.780 56.397 55.803 -0.309 0.000 0.931 34 Q CB 0.654 29.037 28.738 -0.591 0.000 1.086 34 Q HN 0.750 nan 8.270 nan 0.000 0.528 35 Y N 0.640 120.959 120.300 0.031 0.000 2.444 35 Y HA 0.336 4.886 4.550 0.000 0.000 0.252 35 Y C 0.906 176.765 175.900 -0.069 0.000 1.091 35 Y CA -0.696 57.384 58.100 -0.033 0.000 1.276 35 Y CB 0.841 39.260 38.460 -0.069 0.000 1.170 35 Y HN 0.043 nan 8.280 nan 0.000 0.517 36 I N -2.168 118.434 120.570 0.053 0.000 2.828 36 I HA 0.625 4.795 4.170 0.000 0.000 0.302 36 I C -1.237 174.922 176.117 0.071 0.000 1.101 36 I CA -1.255 60.027 61.300 -0.030 0.000 1.031 36 I CB 2.943 40.803 38.000 -0.234 0.000 1.231 36 I HN -0.234 nan 8.210 nan 0.000 0.427 37 I N 3.501 124.105 120.570 0.057 0.000 2.418 37 I HA 0.413 4.583 4.170 0.000 0.000 0.287 37 I C -0.324 175.862 176.117 0.115 0.000 1.008 37 I CA -0.376 60.986 61.300 0.103 0.000 1.104 37 I CB 2.230 40.270 38.000 0.068 0.000 1.264 37 I HN 0.769 nan 8.210 nan 0.000 0.438 38 T N 2.662 117.316 114.554 0.167 0.000 2.841 38 T HA 0.770 5.120 4.350 0.000 0.000 0.283 38 T C -0.861 173.969 174.700 0.217 0.000 1.000 38 T CA -0.690 61.537 62.100 0.212 0.000 0.977 38 T CB 1.874 70.837 68.868 0.159 0.000 0.979 38 T HN 0.719 nan 8.240 nan 0.000 0.446 39 E N 1.433 121.791 120.200 0.265 0.000 2.381 39 E HA 0.301 4.651 4.350 0.000 0.000 0.286 39 E C -1.214 175.478 176.600 0.154 0.000 0.960 39 E CA -1.174 55.337 56.400 0.186 0.000 0.793 39 E CB 1.465 31.226 29.700 0.102 0.000 1.225 39 E HN 0.547 nan 8.360 nan 0.000 0.420 40 K N 2.164 122.638 120.400 0.124 0.000 2.715 40 K HA 0.080 4.400 4.320 0.000 0.000 0.248 40 K C 0.319 176.911 176.600 -0.014 0.000 1.276 40 K CA -0.051 56.243 56.287 0.012 0.000 1.209 40 K CB -0.015 32.508 32.500 0.037 0.000 1.509 40 K HN 0.358 nan 8.250 nan 0.000 0.261 41 K N 0.824 121.212 120.400 -0.020 0.000 2.616 41 K HA -0.050 4.270 4.320 0.000 0.000 0.192 41 K C 1.045 177.623 176.600 -0.036 0.000 1.031 41 K CA -0.084 56.193 56.287 -0.018 0.000 1.004 41 K CB 0.024 32.518 32.500 -0.010 0.000 0.810 41 K HN 0.496 nan 8.250 nan 0.000 0.497 42 G N 0.943 109.708 108.800 -0.059 0.000 2.684 42 G HA2 -0.066 3.894 3.960 0.000 0.000 0.255 42 G HA3 -0.066 3.894 3.960 0.000 0.000 0.255 42 G C 0.663 175.543 174.900 -0.034 0.000 1.219 42 G CA -0.437 44.628 45.100 -0.059 0.000 0.901 42 G HN -0.016 nan 8.290 nan 0.000 0.548 43 K N -0.103 120.280 120.400 -0.027 0.000 2.017 43 K HA 0.008 4.328 4.320 0.000 0.000 0.207 43 K C 1.891 178.484 176.600 -0.011 0.000 1.035 43 K CA 0.493 56.771 56.287 -0.016 0.000 0.947 43 K CB -0.497 31.996 32.500 -0.013 0.000 0.749 43 K HN 0.372 nan 8.250 nan 0.000 0.443 44 N N 1.636 120.330 118.700 -0.010 0.000 2.551 44 N HA -0.030 4.710 4.740 0.000 0.000 0.199 44 N C -0.573 174.933 175.510 -0.006 0.000 1.277 44 N CA 0.278 53.325 53.050 -0.004 0.000 0.870 44 N CB -0.084 38.403 38.487 -0.000 0.000 1.028 44 N HN 0.061 nan 8.380 nan 0.000 0.452 45 S N -1.682 114.009 115.700 -0.014 0.000 3.635 45 S HA -0.169 4.301 4.470 0.000 0.000 0.328 45 S C 1.125 175.704 174.600 -0.034 0.000 1.135 45 S CA 0.849 59.038 58.200 -0.018 0.000 0.942 45 S CB -1.920 61.282 63.200 0.003 0.000 0.930 45 S HN 0.651 nan 8.310 nan 0.000 0.512 46 S N -1.602 114.071 115.700 -0.045 0.000 2.556 46 S HA 0.438 4.908 4.470 0.000 0.000 0.216 46 S C 0.328 174.864 174.600 -0.106 0.000 0.970 46 S CA -0.079 58.088 58.200 -0.055 0.000 0.912 46 S CB 0.469 63.652 63.200 -0.029 0.000 0.790 46 S HN 0.350 nan 8.310 nan 0.000 0.504 47 V N 1.788 121.617 119.914 -0.140 0.000 2.444 47 V HA 0.726 4.846 4.120 0.000 0.000 0.294 47 V C 0.502 176.385 176.094 -0.352 0.000 1.022 47 V CA -0.583 61.596 62.300 -0.202 0.000 0.850 47 V CB 1.232 32.974 31.823 -0.135 0.000 0.992 47 V HN 0.407 nan 8.190 nan 0.000 0.426 48 G N 4.065 112.496 108.800 -0.614 0.000 2.325 48 G HA2 0.574 4.534 3.960 0.000 0.000 0.298 48 G HA3 0.574 4.534 3.960 0.000 0.000 0.298 48 G C -1.125 173.400 174.900 -0.625 0.000 1.134 48 G CA -0.334 43.999 45.100 -1.278 0.000 0.876 48 G HN 0.574 nan 8.290 nan 0.000 0.452 49 L N 3.483 124.545 121.223 -0.267 0.000 2.313 49 L HA 0.698 5.038 4.340 0.000 0.000 0.283 49 L C -0.600 176.381 176.870 0.185 0.000 1.013 49 L CA -0.741 54.094 54.840 -0.008 0.000 0.816 49 L CB 1.274 43.335 42.059 0.004 0.000 1.236 49 L HN 0.426 nan 8.230 nan 0.000 0.419 50 I N 4.745 125.404 120.570 0.148 0.000 2.436 50 I HA 0.410 4.580 4.170 0.000 0.000 0.289 50 I C -0.693 175.450 176.117 0.045 0.000 1.010 50 I CA -0.521 60.853 61.300 0.124 0.000 1.098 50 I CB 1.873 39.930 38.000 0.095 0.000 1.266 50 I HN 0.609 nan 8.210 nan 0.000 0.434 51 Q N 6.887 126.700 119.800 0.022 0.000 2.327 51 Q HA 0.485 4.825 4.340 0.000 0.000 0.270 51 Q C -1.325 174.647 176.000 -0.047 0.000 1.022 51 Q CA -0.769 55.032 55.803 -0.004 0.000 0.773 51 Q CB 1.754 30.506 28.738 0.023 0.000 1.251 51 Q HN 0.616 nan 8.270 nan 0.000 0.457 52 L N 3.661 124.819 121.223 -0.109 0.000 2.477 52 L HA 0.128 4.468 4.340 0.000 0.000 0.272 52 L C 0.242 177.077 176.870 -0.059 0.000 1.157 52 L CA 0.089 54.850 54.840 -0.131 0.000 0.889 52 L CB 0.038 41.947 42.059 -0.251 0.000 1.158 52 L HN 0.601 nan 8.230 nan 0.000 0.473 53 N N 3.677 122.373 118.700 -0.008 0.000 2.813 53 N HA 0.193 4.933 4.740 0.000 0.000 0.282 53 N C -0.501 175.046 175.510 0.062 0.000 1.748 53 N CA -0.414 52.650 53.050 0.022 0.000 0.860 53 N CB 0.381 38.883 38.487 0.025 0.000 1.204 53 N HN 0.512 nan 8.380 nan 0.000 0.490 54 R N 2.211 122.748 120.500 0.061 0.000 2.653 54 R HA 0.366 4.706 4.340 0.000 0.000 0.269 54 R C -2.002 174.331 176.300 0.055 0.000 1.603 54 R CA -1.442 54.718 56.100 0.100 0.000 1.671 54 R CB 0.670 31.059 30.300 0.149 0.000 1.300 54 R HN 0.196 nan 8.270 nan 0.000 0.668 55 P HA -0.278 nan 4.420 nan 0.000 0.216 55 P C 0.621 177.946 177.300 0.041 0.000 1.154 55 P CA 1.370 64.492 63.100 0.038 0.000 0.865 55 P CB 0.234 31.954 31.700 0.032 0.000 0.789 56 K N 0.061 120.487 120.400 0.043 0.000 2.044 56 K HA -0.101 4.219 4.320 0.000 0.000 0.210 56 K C 1.643 178.265 176.600 0.037 0.000 1.049 56 K CA 2.099 58.410 56.287 0.040 0.000 0.927 56 K CB -1.703 30.823 32.500 0.043 0.000 0.713 56 K HN 0.116 nan 8.250 nan 0.000 0.443 57 A N 1.685 124.528 122.820 0.038 0.000 2.640 57 A HA 0.305 4.625 4.320 0.000 0.000 0.282 57 A C 0.085 177.680 177.584 0.019 0.000 1.357 57 A CA -0.501 51.551 52.037 0.025 0.000 0.946 57 A CB -0.279 18.734 19.000 0.022 0.000 1.065 57 A HN 0.233 nan 8.150 nan 0.000 0.541 58 L N -0.301 120.941 121.223 0.031 0.000 3.742 58 L HA -0.237 4.103 4.340 0.000 0.000 0.431 58 L C 0.380 177.265 176.870 0.026 0.000 1.220 58 L CA 1.050 55.916 54.840 0.045 0.000 0.863 58 L CB -2.644 39.441 42.059 0.044 0.000 1.751 58 L HN 0.763 nan 8.230 nan 0.000 0.922 59 N N -2.815 115.889 118.700 0.007 0.000 2.741 59 N HA -0.195 4.546 4.740 0.000 0.000 0.250 59 N C 0.748 176.230 175.510 -0.047 0.000 1.115 59 N CA 1.187 54.216 53.050 -0.034 0.000 0.724 59 N CB -0.759 37.682 38.487 -0.078 0.000 1.090 59 N HN 0.806 nan 8.380 nan 0.000 0.558 60 A N 0.459 123.266 122.820 -0.021 0.000 2.566 60 A HA 0.199 4.520 4.320 0.000 0.000 0.245 60 A C 0.948 178.504 177.584 -0.047 0.000 1.056 60 A CA 0.194 52.223 52.037 -0.014 0.000 0.757 60 A CB 0.025 19.022 19.000 -0.005 0.000 0.979 60 A HN 0.338 nan 8.150 nan 0.000 0.508 61 L N 4.603 125.821 121.223 -0.007 0.000 2.395 61 L HA 0.124 4.465 4.340 0.000 0.000 0.268 61 L C 0.811 177.677 176.870 -0.008 0.000 1.223 61 L CA -0.663 54.150 54.840 -0.046 0.000 1.093 61 L CB -1.132 40.929 42.059 0.004 0.000 1.349 61 L HN 0.880 nan 8.230 nan 0.000 0.427 62 C N -0.420 118.797 119.300 -0.138 0.000 2.563 62 C HA 0.156 4.616 4.460 0.000 0.000 0.358 62 C C 1.911 176.827 174.990 -0.123 0.000 1.336 62 C CA -0.644 58.306 59.018 -0.114 0.000 2.454 62 C CB 0.307 27.930 27.740 -0.195 0.000 2.448 62 C HN 0.863 nan 8.230 nan 0.000 0.670 63 N N 0.643 119.323 118.700 -0.034 0.000 2.094 63 N HA -0.067 4.673 4.740 0.000 0.000 0.191 63 N C 1.950 177.420 175.510 -0.068 0.000 1.023 63 N CA 1.848 54.900 53.050 0.002 0.000 0.857 63 N CB -0.289 38.238 38.487 0.066 0.000 1.013 63 N HN 0.962 nan 8.380 nan 0.000 0.426 64 G N 0.656 109.380 108.800 -0.126 0.000 2.402 64 G HA2 -0.208 3.753 3.960 0.000 0.000 0.216 64 G HA3 -0.208 3.753 3.960 0.000 0.000 0.216 64 G C 1.327 176.124 174.900 -0.173 0.000 1.162 64 G CA 0.395 45.449 45.100 -0.077 0.000 0.777 64 G HN 0.220 nan 8.290 nan 0.000 0.539 65 L N 1.182 122.108 121.223 -0.496 0.000 2.017 65 L HA -0.001 4.339 4.340 0.000 0.000 0.208 65 L C 2.589 179.292 176.870 -0.280 0.000 1.073 65 L CA 1.294 55.892 54.840 -0.404 0.000 0.745 65 L CB -0.767 40.990 42.059 -0.502 0.000 0.894 65 L HN 0.107 nan 8.230 nan 0.000 0.432 66 I N -0.166 120.228 120.570 -0.294 0.000 2.208 66 I HA -0.246 3.924 4.170 0.000 0.000 0.245 66 I C 2.548 178.535 176.117 -0.217 0.000 1.097 66 I CA 1.072 62.173 61.300 -0.331 0.000 1.363 66 I CB -1.263 36.510 38.000 -0.378 0.000 1.051 66 I HN 0.308 nan 8.210 nan 0.000 0.413 67 E N 1.310 121.429 120.200 -0.136 0.000 2.033 67 E HA -0.231 4.119 4.350 0.000 0.000 0.199 67 E C 2.152 178.684 176.600 -0.113 0.000 1.011 67 E CA 1.658 58.008 56.400 -0.083 0.000 0.815 67 E CB -0.193 29.496 29.700 -0.019 0.000 0.755 67 E HN 0.538 nan 8.360 nan 0.000 0.451 68 E N -0.187 119.921 120.200 -0.153 0.000 2.072 68 E HA -0.166 4.184 4.350 0.000 0.000 0.191 68 E C 2.199 178.494 176.600 -0.508 0.000 0.985 68 E CA 0.776 56.961 56.400 -0.360 0.000 0.801 68 E CB -0.262 29.154 29.700 -0.472 0.000 0.750 68 E HN 0.131 nan 8.360 nan 0.000 0.452 69 L N 2.351 123.343 121.223 -0.386 0.000 2.013 69 L HA -0.204 4.136 4.340 0.000 0.000 0.212 69 L C 1.633 178.323 176.870 -0.301 0.000 1.073 69 L CA 1.823 56.453 54.840 -0.349 0.000 0.753 69 L CB -0.594 41.276 42.059 -0.317 0.000 0.890 69 L HN -0.003 nan 8.230 nan 0.000 0.432 70 N N -0.556 117.995 118.700 -0.249 0.000 2.223 70 N HA -0.184 4.556 4.740 0.000 0.000 0.185 70 N C 1.840 177.228 175.510 -0.204 0.000 1.016 70 N CA 1.321 54.231 53.050 -0.234 0.000 0.863 70 N CB -0.210 38.267 38.487 -0.017 0.000 0.983 70 N HN 0.602 nan 8.380 nan 0.000 0.429 71 Q N 0.410 120.117 119.800 -0.155 0.000 2.016 71 Q HA 0.028 4.368 4.340 0.000 0.000 0.200 71 Q C 2.135 178.062 176.000 -0.122 0.000 0.978 71 Q CA 1.399 57.160 55.803 -0.070 0.000 0.833 71 Q CB -0.141 28.632 28.738 0.058 0.000 0.895 71 Q HN 0.371 nan 8.270 nan 0.000 0.427 72 A N 1.017 123.689 122.820 -0.247 0.000 1.892 72 A HA -0.211 4.109 4.320 0.000 0.000 0.218 72 A C 2.088 179.492 177.584 -0.301 0.000 1.188 72 A CA 1.319 53.163 52.037 -0.323 0.000 0.631 72 A CB -0.892 17.880 19.000 -0.380 0.000 0.822 72 A HN 0.314 nan 8.150 nan 0.000 0.447 73 L N -0.865 120.238 121.223 -0.201 0.000 2.012 73 L HA -0.212 4.128 4.340 0.000 0.000 0.210 73 L C 2.779 179.590 176.870 -0.098 0.000 1.073 73 L CA 1.544 56.312 54.840 -0.119 0.000 0.748 73 L CB -0.590 41.330 42.059 -0.233 0.000 0.891 73 L HN 0.342 nan 8.230 nan 0.000 0.431 74 E N -0.088 120.025 120.200 -0.144 0.000 2.085 74 E HA -0.202 4.149 4.350 0.000 0.000 0.194 74 E C 2.256 178.841 176.600 -0.026 0.000 0.994 74 E CA 2.019 58.387 56.400 -0.054 0.000 0.801 74 E CB -0.451 29.246 29.700 -0.005 0.000 0.743 74 E HN 0.618 nan 8.360 nan 0.000 0.453 75 T N -0.912 113.589 114.554 -0.089 0.000 2.708 75 T HA -0.153 4.198 4.350 0.000 0.000 0.266 75 T C 1.909 176.612 174.700 0.005 0.000 1.037 75 T CA 1.135 63.179 62.100 -0.094 0.000 1.146 75 T CB -0.553 68.189 68.868 -0.211 0.000 0.865 75 T HN -0.054 nan 8.240 nan 0.000 0.435 76 F N 2.279 122.230 119.950 0.001 0.000 2.171 76 F HA 0.163 4.690 4.527 0.000 0.000 0.300 76 F C 2.592 178.388 175.800 -0.006 0.000 1.090 76 F CA 0.773 58.771 58.000 -0.003 0.000 1.293 76 F CB -1.115 37.877 39.000 -0.014 0.000 1.013 76 F HN 0.272 nan 8.300 nan 0.000 0.486 77 E N 0.601 120.906 120.200 0.175 0.000 2.153 77 E HA -0.179 4.172 4.350 0.000 0.000 0.194 77 E C 1.811 178.460 176.600 0.081 0.000 0.988 77 E CA 1.561 58.020 56.400 0.098 0.000 0.811 77 E CB -0.249 29.487 29.700 0.061 0.000 0.746 77 E HN 0.435 nan 8.360 nan 0.000 0.466 78 E N 0.137 120.385 120.200 0.079 0.000 2.318 78 E HA -0.059 4.292 4.350 0.000 0.000 0.193 78 E C 0.054 176.695 176.600 0.068 0.000 0.998 78 E CA 0.259 56.696 56.400 0.061 0.000 0.859 78 E CB -0.030 29.696 29.700 0.044 0.000 0.812 78 E HN 0.215 nan 8.360 nan 0.000 0.492 79 D N 2.474 122.934 120.400 0.101 0.000 2.346 79 D HA -0.009 4.632 4.640 0.000 0.000 0.260 79 D C -1.515 174.832 176.300 0.078 0.000 1.252 79 D CA -1.869 52.193 54.000 0.103 0.000 0.895 79 D CB 1.178 42.082 40.800 0.174 0.000 1.097 79 D HN -0.048 nan 8.370 nan 0.000 0.489 80 P HA -0.021 nan 4.420 nan 0.000 0.239 80 P C 0.567 177.891 177.300 0.039 0.000 1.184 80 P CA 0.288 63.415 63.100 0.045 0.000 0.760 80 P CB 0.365 32.090 31.700 0.041 0.000 0.884 81 A N -0.340 122.504 122.820 0.041 0.000 2.044 81 A HA 0.165 4.486 4.320 0.000 0.000 0.213 81 A C 1.099 178.688 177.584 0.008 0.000 1.169 81 A CA 0.312 52.366 52.037 0.028 0.000 0.724 81 A CB -0.286 18.734 19.000 0.033 0.000 0.840 81 A HN 0.057 nan 8.150 nan 0.000 0.463 82 V N 0.459 120.378 119.914 0.008 0.000 2.461 82 V HA 0.459 4.579 4.120 0.000 0.000 0.275 82 V C 1.408 177.481 176.094 -0.034 0.000 1.047 82 V CA 0.544 62.816 62.300 -0.046 0.000 0.955 82 V CB 1.135 32.912 31.823 -0.077 0.000 0.988 82 V HN 0.372 nan 8.190 nan 0.000 0.471 83 G N 3.091 111.860 108.800 -0.053 0.000 2.939 83 G HA2 0.595 4.555 3.960 0.000 0.000 0.216 83 G HA3 0.595 4.555 3.960 0.000 0.000 0.216 83 G C 0.258 175.128 174.900 -0.051 0.000 1.125 83 G CA 0.732 45.810 45.100 -0.037 0.000 0.766 83 G HN 0.998 nan 8.290 nan 0.000 0.541 84 A N -0.385 122.384 122.820 -0.085 0.000 2.612 84 A HA 0.750 5.070 4.320 0.000 0.000 0.293 84 A C -1.759 175.737 177.584 -0.145 0.000 1.075 84 A CA -0.566 51.416 52.037 -0.091 0.000 0.680 84 A CB 1.094 20.045 19.000 -0.081 0.000 1.279 84 A HN 0.115 nan 8.150 nan 0.000 0.411 85 I N 0.916 121.416 120.570 -0.117 0.000 2.545 85 I HA 0.521 4.692 4.170 0.000 0.000 0.292 85 I C -0.890 175.175 176.117 -0.087 0.000 1.040 85 I CA -1.067 60.152 61.300 -0.135 0.000 1.068 85 I CB 2.136 40.108 38.000 -0.046 0.000 1.251 85 I HN 0.337 nan 8.210 nan 0.000 0.424 86 V N 6.318 126.181 119.914 -0.086 0.000 2.459 86 V HA 0.437 4.558 4.120 0.000 0.000 0.295 86 V C -0.590 175.519 176.094 0.023 0.000 1.029 86 V CA -0.660 61.618 62.300 -0.038 0.000 0.874 86 V CB 2.051 33.846 31.823 -0.046 0.000 0.985 86 V HN 0.411 nan 8.190 nan 0.000 0.438 87 L N 4.911 126.177 121.223 0.071 0.000 2.349 87 L HA 0.877 5.217 4.340 0.000 0.000 0.278 87 L C -0.296 176.730 176.870 0.260 0.000 0.996 87 L CA 0.674 55.593 54.840 0.133 0.000 0.825 87 L CB 1.855 44.003 42.059 0.150 0.000 1.243 87 L HN 0.804 nan 8.230 nan 0.000 0.412 88 T N 2.202 116.874 114.554 0.198 0.000 2.787 88 T HA 0.860 5.210 4.350 0.000 0.000 0.297 88 T C -0.298 174.440 174.700 0.065 0.000 1.221 88 T CA 0.076 62.342 62.100 0.277 0.000 1.006 88 T CB 1.383 70.362 68.868 0.186 0.000 1.328 88 T HN 0.814 nan 8.240 nan 0.000 0.509 89 G N 0.056 108.915 108.800 0.098 0.000 3.302 89 G HA2 0.698 4.658 3.960 0.000 0.000 0.170 89 G HA3 0.698 4.658 3.960 0.000 0.000 0.170 89 G C 0.397 175.317 174.900 0.033 0.000 1.119 89 G CA 0.018 45.090 45.100 -0.045 0.000 0.826 89 G HN 0.987 nan 8.290 nan 0.000 0.646 90 G N -1.326 107.493 108.800 0.031 0.000 2.543 90 G HA2 0.410 4.370 3.960 0.000 0.000 0.290 90 G HA3 0.410 4.370 3.960 0.000 0.000 0.290 90 G C 0.498 175.430 174.900 0.053 0.000 1.310 90 G CA 0.357 45.481 45.100 0.039 0.000 1.025 90 G HN 0.529 nan 8.290 nan 0.000 0.502 91 E N -0.869 119.353 120.200 0.036 0.000 2.158 91 E HA -0.013 4.337 4.350 0.000 0.000 0.191 91 E C 1.957 178.558 176.600 0.001 0.000 0.982 91 E CA 0.689 57.103 56.400 0.024 0.000 0.823 91 E CB 0.029 29.739 29.700 0.016 0.000 0.766 91 E HN 0.480 nan 8.360 nan 0.000 0.468 92 K N -0.513 119.891 120.400 0.007 0.000 2.323 92 K HA 0.221 4.541 4.320 0.000 0.000 0.197 92 K C -0.076 176.526 176.600 0.004 0.000 1.043 92 K CA 0.446 56.722 56.287 -0.019 0.000 0.997 92 K CB 1.140 33.652 32.500 0.021 0.000 0.807 92 K HN -0.006 nan 8.250 nan 0.000 0.497 93 A N 0.128 122.992 122.820 0.072 0.000 2.517 93 A HA 0.345 4.665 4.320 0.000 0.000 0.297 93 A C -0.563 177.106 177.584 0.143 0.000 1.050 93 A CA -0.731 51.394 52.037 0.146 0.000 0.694 93 A CB 0.518 19.641 19.000 0.206 0.000 1.277 93 A HN 0.116 nan 8.150 nan 0.000 0.400 94 F N 2.437 122.398 119.950 0.018 0.000 2.179 94 F HA 0.555 5.082 4.527 0.000 0.000 0.292 94 F C 0.803 176.616 175.800 0.023 0.000 1.089 94 F CA 1.290 59.294 58.000 0.007 0.000 1.295 94 F CB 0.228 39.216 39.000 -0.019 0.000 1.041 94 F HN 1.161 nan 8.300 nan 0.000 0.487 95 A N -0.738 122.145 122.820 0.105 0.000 2.562 95 A HA 0.602 4.923 4.320 0.000 0.000 0.305 95 A C -0.077 177.574 177.584 0.111 0.000 1.059 95 A CA -0.154 51.891 52.037 0.013 0.000 0.835 95 A CB -0.250 18.695 19.000 -0.093 0.000 1.299 95 A HN 0.569 nan 8.150 nan 0.000 0.392 96 A N 1.075 123.930 122.820 0.057 0.000 2.259 96 A HA 0.579 4.900 4.320 0.000 0.000 0.208 96 A C 1.482 179.082 177.584 0.027 0.000 1.201 96 A CA 1.517 53.566 52.037 0.020 0.000 0.824 96 A CB -0.746 18.231 19.000 -0.039 0.000 0.838 96 A HN 2.913 nan 8.150 nan 0.000 0.485 97 G N -2.116 106.729 108.800 0.076 0.000 2.373 97 G HA2 0.467 4.427 3.960 0.000 0.000 0.634 97 G HA3 0.467 4.427 3.960 0.000 0.000 0.634 97 G C -0.030 174.945 174.900 0.126 0.000 1.267 97 G CA -0.407 44.751 45.100 0.096 0.000 1.008 97 G HN 1.384 nan 8.290 nan 0.000 0.497 98 A N -0.580 122.308 122.820 0.114 0.000 2.327 98 A HA 0.567 4.887 4.320 0.000 0.000 0.255 98 A C 0.443 178.064 177.584 0.062 0.000 1.099 98 A CA 0.548 52.677 52.037 0.153 0.000 0.801 98 A CB 0.349 19.351 19.000 0.004 0.000 1.062 98 A HN 0.852 nan 8.150 nan 0.000 0.496 99 D N 0.778 121.214 120.400 0.060 0.000 2.342 99 D HA 0.132 4.772 4.640 0.000 0.000 0.260 99 D C 1.181 177.499 176.300 0.030 0.000 1.278 99 D CA 0.134 54.152 54.000 0.030 0.000 0.910 99 D CB 0.262 41.074 40.800 0.021 0.000 1.079 99 D HN 0.412 nan 8.370 nan 0.000 0.496 100 I N 3.712 124.292 120.570 0.018 0.000 2.264 100 I HA -0.296 3.874 4.170 0.000 0.000 0.248 100 I C 2.328 178.464 176.117 0.031 0.000 1.111 100 I CA 0.825 62.136 61.300 0.018 0.000 1.382 100 I CB -0.077 37.926 38.000 0.005 0.000 1.060 100 I HN 0.299 nan 8.210 nan 0.000 0.418 101 K N 0.922 121.339 120.400 0.028 0.000 2.097 101 K HA -0.169 4.151 4.320 0.000 0.000 0.206 101 K C 1.706 178.332 176.600 0.044 0.000 1.049 101 K CA 1.291 57.596 56.287 0.030 0.000 0.933 101 K CB -0.409 32.107 32.500 0.026 0.000 0.717 101 K HN 0.492 nan 8.250 nan 0.000 0.442 102 E N 0.647 120.882 120.200 0.058 0.000 2.347 102 E HA -0.059 4.292 4.350 0.000 0.000 0.196 102 E C 1.696 178.377 176.600 0.135 0.000 1.008 102 E CA 0.804 57.256 56.400 0.086 0.000 0.852 102 E CB -0.026 29.730 29.700 0.095 0.000 0.783 102 E HN 0.426 nan 8.360 nan 0.000 0.505 103 M N -1.639 118.044 119.600 0.138 0.000 2.313 103 M HA 0.209 4.689 4.480 0.000 0.000 0.273 103 M C 1.769 178.129 176.300 0.101 0.000 1.049 103 M CA 0.098 55.522 55.300 0.207 0.000 1.004 103 M CB 0.512 33.287 32.600 0.291 0.000 1.461 103 M HN -0.171 nan 8.290 nan 0.000 0.514 104 Q N 2.549 122.382 119.800 0.055 0.000 2.124 104 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 104 Q C 0.016 176.021 176.000 0.007 0.000 0.977 104 Q CA 1.610 57.431 55.803 0.029 0.000 0.850 104 Q CB 0.087 28.838 28.738 0.021 0.000 0.901 104 Q HN 0.696 nan 8.270 nan 0.000 0.429 105 N N 0.557 119.251 118.700 -0.010 0.000 2.671 105 N HA 0.131 4.871 4.740 0.000 0.000 0.303 105 N C -1.090 174.369 175.510 -0.084 0.000 1.351 105 N CA -0.234 52.796 53.050 -0.033 0.000 0.991 105 N CB 0.615 39.088 38.487 -0.024 0.000 1.307 105 N HN -0.008 nan 8.380 nan 0.000 0.512 106 R N -0.127 120.298 120.500 -0.125 0.000 2.797 106 R HA 0.593 4.933 4.340 0.000 0.000 0.251 106 R C 0.380 176.584 176.300 -0.161 0.000 1.107 106 R CA -0.358 55.582 56.100 -0.267 0.000 1.084 106 R CB 0.952 30.885 30.300 -0.612 0.000 1.205 106 R HN 0.205 nan 8.270 nan 0.000 0.515 107 T N -3.267 111.181 114.554 -0.177 0.000 2.831 107 T HA 0.306 4.657 4.350 0.000 0.000 0.287 107 T C 0.793 175.511 174.700 0.029 0.000 1.070 107 T CA -0.710 61.372 62.100 -0.030 0.000 1.010 107 T CB 0.759 69.626 68.868 -0.001 0.000 1.264 107 T HN 0.364 nan 8.240 nan 0.000 0.532 108 F N 2.062 122.015 119.950 0.005 0.000 2.069 108 F HA -0.114 4.413 4.527 0.001 0.000 0.298 108 F C 2.663 178.540 175.800 0.128 0.000 1.113 108 F CA 1.904 59.951 58.000 0.079 0.000 1.214 108 F CB -0.550 38.492 39.000 0.070 0.000 0.978 108 F HN 0.537 nan 8.300 nan 0.000 0.474 109 Q N 0.170 119.970 119.800 0.001 0.000 2.135 109 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 109 Q C 1.856 177.795 176.000 -0.101 0.000 0.981 109 Q CA 1.751 57.505 55.803 -0.082 0.000 0.856 109 Q CB -1.137 27.610 28.738 0.014 0.000 0.902 109 Q HN 0.482 nan 8.270 nan 0.000 0.425 110 D N 0.654 120.979 120.400 -0.125 0.000 2.123 110 D HA -0.116 4.525 4.640 0.000 0.000 0.196 110 D C 2.013 178.223 176.300 -0.151 0.000 0.992 110 D CA 1.052 54.935 54.000 -0.195 0.000 0.833 110 D CB -0.171 40.401 40.800 -0.381 0.000 0.954 110 D HN 0.269 nan 8.370 nan 0.000 0.455 111 C N -0.107 119.117 119.300 -0.126 0.000 2.413 111 C HA -0.168 4.292 4.460 0.000 0.000 0.277 111 C C 2.074 176.926 174.990 -0.230 0.000 1.265 111 C CA 0.297 59.292 59.018 -0.039 0.000 1.752 111 C CB -1.308 26.362 27.740 -0.117 0.000 1.998 111 C HN 0.355 nan 8.230 nan 0.000 0.489 112 Y N 1.108 121.260 120.300 -0.245 0.000 2.583 112 Y HA 0.059 4.609 4.550 0.000 0.000 0.294 112 Y C 2.287 178.117 175.900 -0.117 0.000 1.170 112 Y CA 0.494 58.474 58.100 -0.200 0.000 1.265 112 Y CB -0.276 38.006 38.460 -0.297 0.000 1.119 112 Y HN 0.396 nan 8.280 nan 0.000 0.522 113 S N -1.763 113.942 115.700 0.009 0.000 2.522 113 S HA 0.153 4.623 4.470 0.000 0.000 0.227 113 S C 2.020 176.628 174.600 0.014 0.000 0.986 113 S CA 0.806 59.013 58.200 0.011 0.000 0.929 113 S CB -0.127 63.070 63.200 -0.004 0.000 0.769 113 S HN 0.617 nan 8.310 nan 0.000 0.529 114 G N 0.412 109.210 108.800 -0.004 0.000 2.254 114 G HA2 -0.215 3.746 3.960 0.000 0.000 0.225 114 G HA3 -0.215 3.746 3.960 0.000 0.000 0.225 114 G C -0.006 174.880 174.900 -0.024 0.000 1.003 114 G CA 0.096 45.186 45.100 -0.017 0.000 0.622 114 G HN 0.590 nan 8.290 nan 0.000 0.507 115 K N -0.395 120.015 120.400 0.016 0.000 2.764 115 K HA 0.575 4.895 4.320 0.000 0.000 0.239 115 K C -0.257 176.426 176.600 0.137 0.000 1.048 115 K CA -0.669 55.641 56.287 0.038 0.000 1.057 115 K CB 0.934 33.468 32.500 0.055 0.000 1.251 115 K HN 0.134 nan 8.250 nan 0.000 0.524 116 F N 1.878 121.791 119.950 -0.061 0.000 2.423 116 F HA 0.429 4.956 4.527 0.000 0.000 0.269 116 F C -0.644 175.143 175.800 -0.021 0.000 0.880 116 F CA 0.133 58.105 58.000 -0.047 0.000 1.134 116 F CB 0.551 39.500 39.000 -0.085 0.000 1.143 116 F HN 0.202 nan 8.300 nan 0.000 0.802 117 L N 1.848 122.843 121.223 -0.381 0.000 2.784 117 L HA 0.377 4.718 4.340 0.000 0.000 0.241 117 L C -0.290 176.500 176.870 -0.132 0.000 1.352 117 L CA -0.224 54.364 54.840 -0.419 0.000 0.911 117 L CB 0.584 42.095 42.059 -0.913 0.000 1.227 117 L HN 0.005 nan 8.230 nan 0.000 0.501 118 S N -0.896 114.778 115.700 -0.044 0.000 2.669 118 S HA 0.341 4.811 4.470 0.000 0.000 0.270 118 S C 0.500 175.051 174.600 -0.083 0.000 1.225 118 S CA -0.469 57.609 58.200 -0.204 0.000 0.991 118 S CB 0.520 63.421 63.200 -0.499 0.000 0.987 118 S HN 0.581 nan 8.310 nan 0.000 0.552 119 H N -2.066 117.058 119.070 0.090 0.000 2.899 119 H HA -0.151 4.405 4.556 0.000 0.000 0.282 119 H C -0.009 175.370 175.328 0.084 0.000 1.198 119 H CA 0.780 56.868 56.048 0.067 0.000 1.140 119 H CB -1.640 28.142 29.762 0.032 0.000 1.317 119 H HN 0.744 nan 8.280 nan 0.000 0.375 120 W N 1.737 123.038 121.300 0.001 0.000 3.047 120 W HA 0.021 4.681 4.660 0.001 0.000 0.250 120 W C 1.186 177.713 176.519 0.014 0.000 1.314 120 W CA 1.219 58.559 57.345 -0.009 0.000 1.540 120 W CB 0.552 29.969 29.460 -0.072 0.000 1.127 120 W HN 0.326 nan 8.180 nan 0.000 0.679 121 D N -3.386 117.141 120.400 0.212 0.000 2.571 121 D HA -0.024 4.616 4.640 0.000 0.000 0.239 121 D C 1.269 177.667 176.300 0.163 0.000 1.267 121 D CA -0.167 53.927 54.000 0.157 0.000 0.823 121 D CB -1.564 39.306 40.800 0.117 0.000 1.056 121 D HN 0.304 nan 8.370 nan 0.000 0.494 122 H N 0.401 119.497 119.070 0.043 0.000 2.421 122 H HA 0.016 4.572 4.556 0.000 0.000 0.298 122 H C 1.891 177.228 175.328 0.015 0.000 1.087 122 H CA 0.741 56.809 56.048 0.033 0.000 1.330 122 H CB 0.341 30.116 29.762 0.022 0.000 1.388 122 H HN 0.197 nan 8.280 nan 0.000 0.526 123 I N 1.263 121.884 120.570 0.085 0.000 2.423 123 I HA -0.227 3.943 4.170 0.000 0.000 0.254 123 I C 2.102 178.250 176.117 0.053 0.000 1.151 123 I CA 1.741 63.045 61.300 0.007 0.000 1.421 123 I CB -0.116 37.874 38.000 -0.016 0.000 1.079 123 I HN 0.436 nan 8.210 nan 0.000 0.431 124 T N -2.517 112.087 114.554 0.082 0.000 3.160 124 T HA -0.009 4.341 4.350 0.000 0.000 0.257 124 T C 1.645 176.394 174.700 0.081 0.000 1.147 124 T CA 0.388 62.531 62.100 0.072 0.000 1.064 124 T CB -0.340 68.568 68.868 0.066 0.000 0.949 124 T HN 0.428 nan 8.240 nan 0.000 0.526 125 R N 0.077 120.648 120.500 0.118 0.000 2.334 125 R HA 0.334 4.674 4.340 0.000 0.000 0.212 125 R C 0.016 176.381 176.300 0.108 0.000 0.897 125 R CA -0.327 55.846 56.100 0.121 0.000 1.056 125 R CB 0.256 30.653 30.300 0.160 0.000 1.046 125 R HN 0.348 nan 8.270 nan 0.000 0.513 126 I N 2.251 122.870 120.570 0.083 0.000 2.598 126 I HA -0.042 4.128 4.170 0.000 0.000 0.284 126 I C 1.219 177.362 176.117 0.043 0.000 1.140 126 I CA 0.601 61.931 61.300 0.050 0.000 1.420 126 I CB 0.955 38.963 38.000 0.013 0.000 1.387 126 I HN 0.082 nan 8.210 nan 0.000 0.553 127 K N 4.359 124.783 120.400 0.041 0.000 2.243 127 K HA 0.019 4.339 4.320 0.000 0.000 0.201 127 K C 0.495 177.107 176.600 0.020 0.000 1.051 127 K CA 0.597 56.903 56.287 0.032 0.000 0.970 127 K CB 0.219 32.738 32.500 0.031 0.000 0.755 127 K HN 0.473 nan 8.250 nan 0.000 0.465 128 K N 1.371 121.782 120.400 0.018 0.000 2.126 128 K HA 0.162 4.483 4.320 0.000 0.000 0.257 128 K C -2.595 174.004 176.600 -0.001 0.000 1.007 128 K CA -1.994 54.296 56.287 0.005 0.000 0.928 128 K CB 0.505 33.008 32.500 0.005 0.000 1.013 128 K HN -0.223 nan 8.250 nan 0.000 0.473 129 P HA 0.028 nan 4.420 nan 0.000 0.271 129 P C -1.157 176.126 177.300 -0.029 0.000 1.218 129 P CA -0.187 62.901 63.100 -0.021 0.000 0.780 129 P CB 0.643 32.324 31.700 -0.031 0.000 0.901 130 V N 4.534 124.432 119.914 -0.026 0.000 2.525 130 V HA 0.338 4.458 4.120 0.000 0.000 0.299 130 V C -0.110 175.958 176.094 -0.043 0.000 1.034 130 V CA -0.459 61.826 62.300 -0.026 0.000 0.863 130 V CB 1.542 33.363 31.823 -0.002 0.000 0.999 130 V HN 0.314 nan 8.190 nan 0.000 0.423 131 I N 3.894 124.423 120.570 -0.068 0.000 2.377 131 I HA 0.718 4.888 4.170 0.000 0.000 0.293 131 I C 0.565 176.650 176.117 -0.053 0.000 0.987 131 I CA -0.210 61.021 61.300 -0.115 0.000 1.185 131 I CB 1.827 39.693 38.000 -0.223 0.000 1.341 131 I HN 0.711 nan 8.210 nan 0.000 0.455 132 A N 5.175 127.971 122.820 -0.041 0.000 2.276 132 A HA 0.846 5.166 4.320 0.000 0.000 0.316 132 A C -0.135 177.449 177.584 -0.001 0.000 1.229 132 A CA -0.536 51.508 52.037 0.011 0.000 0.851 132 A CB 0.551 19.519 19.000 -0.052 0.000 1.165 132 A HN 0.794 nan 8.150 nan 0.000 0.513 133 A N 3.102 125.970 122.820 0.079 0.000 2.322 133 A HA 0.567 4.888 4.320 0.000 0.000 0.327 133 A C -0.467 177.173 177.584 0.094 0.000 1.394 133 A CA -0.349 51.763 52.037 0.124 0.000 0.921 133 A CB 0.116 19.201 19.000 0.142 0.000 1.153 133 A HN 0.862 nan 8.150 nan 0.000 0.523 134 V N 4.432 124.341 119.914 -0.010 0.000 2.348 134 V HA 0.256 4.376 4.120 0.000 0.000 0.270 134 V C -0.175 175.910 176.094 -0.014 0.000 1.037 134 V CA -0.659 61.561 62.300 -0.134 0.000 0.872 134 V CB 0.781 32.400 31.823 -0.340 0.000 1.002 134 V HN 0.825 nan 8.190 nan 0.000 0.464 135 N N 3.283 122.014 118.700 0.053 0.000 2.361 135 N HA 0.658 5.399 4.740 0.000 0.000 0.302 135 N C 0.540 176.033 175.510 -0.028 0.000 1.074 135 N CA 0.937 53.998 53.050 0.018 0.000 0.850 135 N CB 2.164 40.683 38.487 0.052 0.000 1.228 135 N HN 0.911 nan 8.380 nan 0.000 0.491 136 G N 1.320 110.050 108.800 -0.117 0.000 2.564 136 G HA2 -0.318 3.642 3.960 0.000 0.000 0.273 136 G HA3 -0.318 3.642 3.960 0.000 0.000 0.273 136 G C -0.711 174.051 174.900 -0.230 0.000 1.242 136 G CA -0.076 44.888 45.100 -0.227 0.000 0.951 136 G HN 0.514 nan 8.290 nan 0.000 0.564 137 Y N 1.157 121.425 120.300 -0.054 0.000 2.620 137 Y HA 0.396 4.946 4.550 0.000 0.000 0.330 137 Y C 1.111 176.986 175.900 -0.042 0.000 1.186 137 Y CA 0.513 58.574 58.100 -0.065 0.000 1.467 137 Y CB 0.814 39.266 38.460 -0.014 0.000 1.262 137 Y HN 1.162 nan 8.280 nan 0.000 0.550 138 A N 6.116 128.966 122.820 0.050 0.000 2.815 138 A HA 0.639 4.960 4.320 0.000 0.000 0.318 138 A C -1.146 176.492 177.584 0.091 0.000 1.186 138 A CA -0.573 51.492 52.037 0.047 0.000 0.754 138 A CB -0.255 18.547 19.000 -0.329 0.000 1.151 138 A HN 0.707 nan 8.150 nan 0.000 0.452 139 L N 1.317 122.618 121.223 0.129 0.000 2.342 139 L HA 0.789 5.129 4.340 0.000 0.000 0.271 139 L C 1.391 178.318 176.870 0.095 0.000 1.008 139 L CA -0.221 54.674 54.840 0.092 0.000 0.818 139 L CB 1.608 43.680 42.059 0.021 0.000 1.296 139 L HN 0.930 nan 8.230 nan 0.000 0.427 140 G N 1.705 110.547 108.800 0.070 0.000 2.685 140 G HA2 -0.371 3.589 3.960 0.000 0.000 0.329 140 G HA3 -0.371 3.589 3.960 0.000 0.000 0.329 140 G C 0.962 175.911 174.900 0.082 0.000 1.271 140 G CA 0.606 45.731 45.100 0.043 0.000 1.003 140 G HN 1.039 nan 8.290 nan 0.000 0.549 141 G N 0.436 109.278 108.800 0.070 0.000 2.499 141 G HA2 0.164 4.124 3.960 0.000 0.000 0.221 141 G HA3 0.164 4.124 3.960 0.000 0.000 0.221 141 G C 1.768 176.899 174.900 0.384 0.000 1.109 141 G CA 1.933 47.153 45.100 0.200 0.000 0.749 141 G HN 1.653 nan 8.290 nan 0.000 0.568 142 G N -0.186 108.786 108.800 0.286 0.000 2.394 142 G HA2 -0.234 3.726 3.960 0.000 0.000 0.214 142 G HA3 -0.234 3.726 3.960 0.000 0.000 0.214 142 G C 1.940 177.073 174.900 0.388 0.000 1.176 142 G CA 1.238 46.547 45.100 0.348 0.000 0.786 142 G HN 0.475 nan 8.290 nan 0.000 0.533 143 C N 0.634 120.097 119.300 0.272 0.000 2.429 143 C HA 0.031 4.491 4.460 0.000 0.000 0.277 143 C C 2.771 177.893 174.990 0.219 0.000 1.262 143 C CA 1.531 60.705 59.018 0.261 0.000 1.733 143 C CB -0.887 26.994 27.740 0.235 0.000 2.010 143 C HN 0.603 nan 8.230 nan 0.000 0.483 144 E N -0.071 120.251 120.200 0.202 0.000 2.150 144 E HA -0.197 4.153 4.350 0.000 0.000 0.193 144 E C 1.906 178.638 176.600 0.221 0.000 0.985 144 E CA 1.125 57.629 56.400 0.174 0.000 0.814 144 E CB -0.247 29.541 29.700 0.146 0.000 0.752 144 E HN 0.596 nan 8.360 nan 0.000 0.466 145 L N 0.768 122.176 121.223 0.308 0.000 2.056 145 L HA -0.068 4.272 4.340 0.000 0.000 0.207 145 L C 2.159 179.172 176.870 0.238 0.000 1.078 145 L CA 1.777 56.781 54.840 0.273 0.000 0.749 145 L CB -0.528 41.692 42.059 0.269 0.000 0.901 145 L HN 0.026 nan 8.230 nan 0.000 0.433 146 A N -0.621 122.346 122.820 0.245 0.000 1.902 146 A HA -0.233 4.087 4.320 0.000 0.000 0.217 146 A C 2.252 179.868 177.584 0.053 0.000 1.181 146 A CA 2.128 54.209 52.037 0.074 0.000 0.623 146 A CB -0.588 18.382 19.000 -0.051 0.000 0.818 146 A HN 0.520 nan 8.150 nan 0.000 0.443 147 M N -1.296 118.340 119.600 0.061 0.000 2.374 147 M HA -0.029 4.452 4.480 0.000 0.000 0.264 147 M C 2.091 178.392 176.300 0.002 0.000 1.067 147 M CA 1.081 56.385 55.300 0.006 0.000 1.103 147 M CB -0.334 32.261 32.600 -0.010 0.000 1.402 147 M HN 0.408 nan 8.290 nan 0.000 0.444 148 M N -0.856 118.770 119.600 0.043 0.000 2.419 148 M HA -0.049 4.431 4.480 0.000 0.000 0.264 148 M C 0.792 177.111 176.300 0.030 0.000 1.082 148 M CA 0.214 55.537 55.300 0.039 0.000 1.119 148 M CB -0.123 32.520 32.600 0.073 0.000 1.398 148 M HN 0.270 nan 8.290 nan 0.000 0.453 149 C N 1.152 120.473 119.300 0.034 0.000 2.639 149 C HA 0.008 4.468 4.460 0.000 0.000 0.360 149 C C 1.750 176.744 174.990 0.007 0.000 1.351 149 C CA -0.823 58.208 59.018 0.022 0.000 2.408 149 C CB 0.380 28.135 27.740 0.025 0.000 2.517 149 C HN 0.500 nan 8.230 nan 0.000 0.696 150 D N 0.149 120.550 120.400 0.001 0.000 2.162 150 D HA 0.114 4.754 4.640 0.000 0.000 0.203 150 D C 0.294 176.591 176.300 -0.004 0.000 0.967 150 D CA 1.454 55.458 54.000 0.006 0.000 0.840 150 D CB 0.211 41.013 40.800 0.003 0.000 0.972 150 D HN 0.484 nan 8.370 nan 0.000 0.482 151 I N 0.601 121.150 120.570 -0.035 0.000 2.647 151 I HA 0.336 4.506 4.170 0.000 0.000 0.295 151 I C -0.745 175.338 176.117 -0.057 0.000 1.078 151 I CA -0.722 60.549 61.300 -0.049 0.000 1.048 151 I CB 3.031 40.961 38.000 -0.116 0.000 1.239 151 I HN -0.318 nan 8.210 nan 0.000 0.421 152 I N 4.942 125.519 120.570 0.012 0.000 2.466 152 I HA 0.376 4.547 4.170 0.000 0.000 0.289 152 I C -1.389 174.896 176.117 0.280 0.000 1.026 152 I CA -0.757 60.579 61.300 0.060 0.000 1.078 152 I CB 1.764 39.775 38.000 0.018 0.000 1.249 152 I HN 0.323 nan 8.210 nan 0.000 0.429 153 Y N 4.080 124.417 120.300 0.062 0.000 2.352 153 Y HA 0.736 5.286 4.550 0.000 0.000 0.339 153 Y C 0.237 176.211 175.900 0.123 0.000 0.992 153 Y CA -1.557 56.617 58.100 0.123 0.000 1.100 153 Y CB 2.123 40.705 38.460 0.203 0.000 1.192 153 Y HN 0.566 nan 8.280 nan 0.000 0.458 154 A N 1.852 124.819 122.820 0.246 0.000 2.355 154 A HA 0.799 5.119 4.320 0.000 0.000 0.324 154 A C 0.172 177.839 177.584 0.139 0.000 1.117 154 A CA -0.331 51.829 52.037 0.205 0.000 0.785 154 A CB 0.862 20.037 19.000 0.292 0.000 1.254 154 A HN 0.838 nan 8.150 nan 0.000 0.453 155 G N -0.318 108.544 108.800 0.103 0.000 2.507 155 G HA2 0.420 4.380 3.960 0.000 0.000 0.271 155 G HA3 0.420 4.380 3.960 0.000 0.000 0.271 155 G C 0.332 175.256 174.900 0.041 0.000 1.189 155 G CA -0.245 44.902 45.100 0.079 0.000 0.859 155 G HN 0.831 nan 8.290 nan 0.000 0.542 156 E N 0.271 120.488 120.200 0.029 0.000 2.219 156 E HA -0.156 4.194 4.350 0.000 0.000 0.198 156 E C 1.463 178.059 176.600 -0.006 0.000 0.998 156 E CA 1.071 57.475 56.400 0.006 0.000 0.818 156 E CB 0.078 29.780 29.700 0.003 0.000 0.741 156 E HN 0.434 nan 8.360 nan 0.000 0.477 157 K N 0.018 120.405 120.400 -0.023 0.000 2.397 157 K HA 0.230 4.550 4.320 0.000 0.000 0.202 157 K C -0.046 176.492 176.600 -0.102 0.000 1.022 157 K CA -0.265 55.987 56.287 -0.059 0.000 1.141 157 K CB 1.113 33.569 32.500 -0.074 0.000 0.857 157 K HN -0.005 nan 8.250 nan 0.000 0.514 158 A N 1.312 124.084 122.820 -0.080 0.000 2.466 158 A HA 0.121 4.441 4.320 0.000 0.000 0.238 158 A C -0.306 177.173 177.584 -0.176 0.000 1.074 158 A CA 0.377 52.310 52.037 -0.173 0.000 0.774 158 A CB 0.288 19.197 19.000 -0.152 0.000 1.015 158 A HN 0.269 nan 8.150 nan 0.000 0.498 159 Q N -0.092 119.513 119.800 -0.324 0.000 2.289 159 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 159 Q C -1.868 173.954 176.000 -0.297 0.000 1.038 159 Q CA -0.195 55.519 55.803 -0.148 0.000 0.812 159 Q CB 2.085 30.815 28.738 -0.014 0.000 1.300 159 Q HN 0.664 nan 8.270 nan 0.000 0.427 160 F N 0.137 120.124 119.950 0.061 0.000 2.492 160 F HA 0.893 5.420 4.527 0.000 0.000 0.327 160 F C 0.781 176.616 175.800 0.059 0.000 1.079 160 F CA -0.524 57.510 58.000 0.056 0.000 0.967 160 F CB 2.388 41.399 39.000 0.018 0.000 1.169 160 F HN 0.565 nan 8.300 nan 0.000 0.472 161 G N 1.031 109.966 108.800 0.224 0.000 2.489 161 G HA2 0.463 4.423 3.960 0.000 0.000 0.291 161 G HA3 0.463 4.423 3.960 0.000 0.000 0.291 161 G C -2.188 172.771 174.900 0.099 0.000 1.487 161 G CA -0.807 44.375 45.100 0.137 0.000 0.795 161 G HN 0.302 nan 8.290 nan 0.000 0.513 162 Q N 0.887 120.725 119.800 0.063 0.000 2.798 162 Q HA 0.274 4.614 4.340 0.000 0.000 0.250 162 Q C -2.169 173.842 176.000 0.018 0.000 1.006 162 Q CA -1.576 54.249 55.803 0.037 0.000 0.759 162 Q CB 2.765 31.520 28.738 0.028 0.000 1.201 162 Q HN 0.483 nan 8.270 nan 0.000 0.486 163 P HA 0.042 nan 4.420 nan 0.000 0.257 163 P C 0.378 177.671 177.300 -0.011 0.000 1.281 163 P CA 0.197 63.296 63.100 -0.002 0.000 0.826 163 P CB 0.719 32.411 31.700 -0.012 0.000 1.237 164 E N 0.507 120.698 120.200 -0.015 0.000 2.114 164 E HA -0.206 4.144 4.350 0.000 0.000 0.199 164 E C 1.756 178.347 176.600 -0.016 0.000 1.008 164 E CA 1.069 57.456 56.400 -0.023 0.000 0.810 164 E CB -1.102 28.577 29.700 -0.034 0.000 0.739 164 E HN 0.184 nan 8.360 nan 0.000 0.456 165 I N 0.292 120.856 120.570 -0.010 0.000 2.315 165 I HA -0.235 3.935 4.170 0.000 0.000 0.251 165 I C 1.619 177.733 176.117 -0.005 0.000 1.125 165 I CA 1.301 62.597 61.300 -0.007 0.000 1.392 165 I CB -0.026 37.972 38.000 -0.003 0.000 1.065 165 I HN 0.109 nan 8.210 nan 0.000 0.424 166 L N -0.723 120.496 121.223 -0.007 0.000 2.376 166 L HA -0.087 4.253 4.340 0.000 0.000 0.219 166 L C 1.732 178.598 176.870 -0.007 0.000 1.133 166 L CA 0.633 55.469 54.840 -0.006 0.000 0.816 166 L CB -0.448 41.606 42.059 -0.009 0.000 0.933 166 L HN 0.217 nan 8.230 nan 0.000 0.449 167 L N -0.347 120.871 121.223 -0.009 0.000 2.628 167 L HA 0.288 4.628 4.340 0.000 0.000 0.229 167 L C 1.191 178.059 176.870 -0.002 0.000 1.137 167 L CA 0.167 55.003 54.840 -0.007 0.000 0.909 167 L CB -0.151 41.902 42.059 -0.010 0.000 1.137 167 L HN 0.360 nan 8.230 nan 0.000 0.470 168 G N 0.605 109.403 108.800 -0.002 0.000 2.198 168 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 168 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 168 G C 0.135 175.037 174.900 0.003 0.000 1.042 168 G CA 0.608 45.708 45.100 0.001 0.000 0.791 168 G HN 0.357 nan 8.290 nan 0.000 0.502 169 T N -1.078 113.475 114.554 -0.003 0.000 2.681 169 T HA 0.768 5.118 4.350 0.000 0.000 0.296 169 T C -0.315 174.376 174.700 -0.014 0.000 1.157 169 T CA -0.018 62.079 62.100 -0.005 0.000 1.025 169 T CB 1.476 70.339 68.868 -0.008 0.000 1.441 169 T HN 1.323 nan 8.240 nan 0.000 0.504 170 I N -0.763 119.794 120.570 -0.022 0.000 3.002 170 I HA 0.797 4.967 4.170 0.000 0.000 0.310 170 I C -2.888 173.198 176.117 -0.050 0.000 1.087 170 I CA -3.160 58.124 61.300 -0.028 0.000 1.017 170 I CB 1.973 39.961 38.000 -0.020 0.000 1.226 170 I HN 0.347 nan 8.210 nan 0.000 0.443 171 P HA 0.191 nan 4.420 nan 0.000 0.265 171 P C 0.226 177.469 177.300 -0.094 0.000 1.193 171 P CA 0.099 63.156 63.100 -0.071 0.000 0.765 171 P CB 0.693 32.367 31.700 -0.045 0.000 0.823 172 G N 1.653 110.363 108.800 -0.151 0.000 3.839 172 G HA2 0.392 4.352 3.960 0.000 0.000 0.286 172 G HA3 0.392 4.352 3.960 0.000 0.000 0.286 172 G C 0.394 175.169 174.900 -0.208 0.000 1.005 172 G CA 0.126 45.120 45.100 -0.176 0.000 0.824 172 G HN 0.582 nan 8.290 nan 0.000 0.489 173 A N -0.405 122.312 122.820 -0.171 0.000 2.663 173 A HA 0.603 4.923 4.320 0.000 0.000 0.273 173 A C 1.307 178.874 177.584 -0.028 0.000 0.932 173 A CA 0.629 52.598 52.037 -0.114 0.000 1.055 173 A CB -0.268 18.635 19.000 -0.162 0.000 1.206 173 A HN 1.465 nan 8.150 nan 0.000 0.485 174 G N -1.343 107.432 108.800 -0.042 0.000 2.179 174 G HA2 -0.135 3.826 3.960 0.000 0.000 0.220 174 G HA3 -0.135 3.826 3.960 0.000 0.000 0.220 174 G C 1.334 176.215 174.900 -0.032 0.000 0.990 174 G CA 0.534 45.615 45.100 -0.032 0.000 0.646 174 G HN 1.456 nan 8.290 nan 0.000 0.517 175 G N 0.344 109.127 108.800 -0.028 0.000 2.479 175 G HA2 0.084 4.044 3.960 0.000 0.000 0.220 175 G HA3 0.084 4.044 3.960 0.000 0.000 0.220 175 G C 1.702 176.589 174.900 -0.023 0.000 1.115 175 G CA 2.394 47.483 45.100 -0.017 0.000 0.757 175 G HN 1.543 nan 8.290 nan 0.000 0.560 176 T N -3.732 110.805 114.554 -0.029 0.000 3.040 176 T HA 0.224 4.575 4.350 0.000 0.000 0.250 176 T C 1.917 176.599 174.700 -0.030 0.000 1.058 176 T CA 0.379 62.464 62.100 -0.025 0.000 0.988 176 T CB 0.358 69.213 68.868 -0.021 0.000 0.993 176 T HN 0.143 nan 8.240 nan 0.000 0.519 177 Q N 1.313 121.088 119.800 -0.041 0.000 2.525 177 Q HA 0.338 4.678 4.340 0.000 0.000 0.203 177 Q C 2.517 178.462 176.000 -0.090 0.000 0.947 177 Q CA 0.513 56.284 55.803 -0.054 0.000 0.881 177 Q CB -0.143 28.564 28.738 -0.052 0.000 1.049 177 Q HN 0.437 nan 8.270 nan 0.000 0.600 178 R N 0.663 121.096 120.500 -0.112 0.000 2.092 178 R HA -0.075 4.266 4.340 0.000 0.000 0.231 178 R C 2.343 178.564 176.300 -0.132 0.000 1.119 178 R CA 0.852 56.849 56.100 -0.172 0.000 0.970 178 R CB -0.390 29.819 30.300 -0.151 0.000 0.864 178 R HN 0.081 nan 8.270 nan 0.000 0.440 179 L N 0.904 122.078 121.223 -0.081 0.000 1.994 179 L HA -0.158 4.182 4.340 0.000 0.000 0.208 179 L C 1.957 178.793 176.870 -0.057 0.000 1.071 179 L CA 2.037 56.839 54.840 -0.064 0.000 0.745 179 L CB -0.849 41.189 42.059 -0.035 0.000 0.892 179 L HN 0.068 nan 8.230 nan 0.000 0.431 180 T N -0.362 114.165 114.554 -0.045 0.000 2.720 180 T HA -0.209 4.142 4.350 0.000 0.000 0.268 180 T C 1.969 176.655 174.700 -0.023 0.000 1.037 180 T CA 1.760 63.843 62.100 -0.028 0.000 1.144 180 T CB -0.305 68.551 68.868 -0.020 0.000 0.864 180 T HN 0.348 nan 8.240 nan 0.000 0.444 181 R N 0.568 121.045 120.500 -0.039 0.000 2.189 181 R HA 0.148 4.489 4.340 0.000 0.000 0.223 181 R C 2.503 178.811 176.300 0.014 0.000 1.092 181 R CA 0.956 57.054 56.100 -0.004 0.000 0.989 181 R CB -0.172 30.099 30.300 -0.050 0.000 0.876 181 R HN 0.382 nan 8.270 nan 0.000 0.457 182 A N -0.170 122.629 122.820 -0.035 0.000 1.920 182 A HA 0.052 4.373 4.320 0.000 0.000 0.209 182 A C 1.963 179.532 177.584 -0.026 0.000 1.229 182 A CA 0.329 52.351 52.037 -0.025 0.000 0.671 182 A CB 0.168 19.126 19.000 -0.070 0.000 0.886 182 A HN 0.090 nan 8.150 nan 0.000 0.461 183 V N -0.608 119.283 119.914 -0.039 0.000 3.354 183 V HA 0.377 4.498 4.120 0.000 0.000 0.258 183 V C 1.146 177.228 176.094 -0.020 0.000 1.159 183 V CA 1.081 63.359 62.300 -0.037 0.000 1.125 183 V CB -0.615 31.179 31.823 -0.049 0.000 0.774 183 V HN 1.163 nan 8.190 nan 0.000 0.464 184 G N 0.107 108.900 108.800 -0.012 0.000 2.663 184 G HA2 -0.187 3.774 3.960 0.000 0.000 0.686 184 G HA3 -0.187 3.774 3.960 0.000 0.000 0.686 184 G C 0.265 175.162 174.900 -0.006 0.000 1.246 184 G CA 0.150 45.248 45.100 -0.005 0.000 0.795 184 G HN 0.158 nan 8.290 nan 0.000 0.627 185 K N 0.094 120.492 120.400 -0.002 0.000 2.009 185 K HA -0.084 4.236 4.320 0.000 0.000 0.210 185 K C 2.828 179.427 176.600 -0.003 0.000 1.049 185 K CA 2.291 58.577 56.287 -0.002 0.000 0.929 185 K CB -0.371 32.129 32.500 0.000 0.000 0.714 185 K HN 0.569 nan 8.250 nan 0.000 0.440 186 S N 0.655 116.354 115.700 -0.002 0.000 2.359 186 S HA -0.179 4.292 4.470 0.000 0.000 0.223 186 S C 1.903 176.502 174.600 -0.002 0.000 1.039 186 S CA 1.513 59.712 58.200 -0.002 0.000 1.042 186 S CB -0.368 62.831 63.200 -0.002 0.000 0.915 186 S HN 0.363 nan 8.310 nan 0.000 0.439 187 L N 1.560 122.780 121.223 -0.004 0.000 2.093 187 L HA 0.161 4.502 4.340 0.000 0.000 0.208 187 L C 2.429 179.297 176.870 -0.003 0.000 1.085 187 L CA 1.982 56.820 54.840 -0.004 0.000 0.755 187 L CB -1.178 40.876 42.059 -0.009 0.000 0.904 187 L HN 0.337 nan 8.230 nan 0.000 0.435 188 A N -0.919 121.897 122.820 -0.007 0.000 1.902 188 A HA -0.190 4.130 4.320 0.000 0.000 0.217 188 A C 2.222 179.804 177.584 -0.002 0.000 1.181 188 A CA 1.939 53.972 52.037 -0.007 0.000 0.623 188 A CB -0.491 18.502 19.000 -0.012 0.000 0.818 188 A HN 0.435 nan 8.150 nan 0.000 0.443 189 M N -0.733 118.866 119.600 -0.002 0.000 2.086 189 M HA -0.154 4.326 4.480 0.000 0.000 0.261 189 M C 2.098 178.400 176.300 0.003 0.000 1.067 189 M CA 1.919 57.218 55.300 -0.000 0.000 1.116 189 M CB -1.206 31.394 32.600 -0.000 0.000 1.348 189 M HN 0.694 nan 8.290 nan 0.000 0.407 190 E N 0.131 120.333 120.200 0.004 0.000 2.051 190 E HA -0.194 4.156 4.350 0.000 0.000 0.192 190 E C 2.065 178.671 176.600 0.011 0.000 0.991 190 E CA 1.311 57.715 56.400 0.007 0.000 0.799 190 E CB 0.032 29.737 29.700 0.007 0.000 0.748 190 E HN 0.426 nan 8.360 nan 0.000 0.449 191 M N -0.075 119.532 119.600 0.013 0.000 2.086 191 M HA -0.171 4.310 4.480 0.000 0.000 0.261 191 M C 2.317 178.627 176.300 0.017 0.000 1.067 191 M CA 1.198 56.510 55.300 0.020 0.000 1.116 191 M CB -0.024 32.591 32.600 0.025 0.000 1.348 191 M HN 0.087 nan 8.290 nan 0.000 0.407 192 V N 0.426 120.345 119.914 0.009 0.000 2.548 192 V HA -0.190 3.931 4.120 0.000 0.000 0.249 192 V C 2.100 178.196 176.094 0.003 0.000 1.055 192 V CA 1.337 63.640 62.300 0.005 0.000 1.065 192 V CB -0.522 31.300 31.823 -0.001 0.000 0.681 192 V HN 0.470 nan 8.190 nan 0.000 0.462 193 L N 0.223 121.448 121.223 0.004 0.000 2.375 193 L HA -0.015 4.325 4.340 0.000 0.000 0.215 193 L C 2.502 179.375 176.870 0.004 0.000 1.108 193 L CA 1.573 56.414 54.840 0.003 0.000 0.830 193 L CB -0.603 41.457 42.059 0.002 0.000 0.959 193 L HN 0.562 nan 8.230 nan 0.000 0.457 194 T N -4.810 109.748 114.554 0.007 0.000 3.034 194 T HA 0.234 4.585 4.350 0.000 0.000 0.248 194 T C 1.548 176.254 174.700 0.010 0.000 1.040 194 T CA 0.701 62.806 62.100 0.008 0.000 1.107 194 T CB 0.790 69.664 68.868 0.011 0.000 0.932 194 T HN 0.337 nan 8.240 nan 0.000 0.474 195 G N 1.560 110.367 108.800 0.013 0.000 2.175 195 G HA2 -0.182 3.779 3.960 0.000 0.000 0.244 195 G HA3 -0.182 3.779 3.960 0.000 0.000 0.244 195 G C -0.351 174.563 174.900 0.024 0.000 0.982 195 G CA 0.010 45.119 45.100 0.014 0.000 0.641 195 G HN 0.610 nan 8.290 nan 0.000 0.527 196 D N 0.849 121.265 120.400 0.027 0.000 2.423 196 D HA 0.370 5.010 4.640 0.000 0.000 0.238 196 D C 1.217 177.550 176.300 0.054 0.000 1.142 196 D CA 0.302 54.324 54.000 0.036 0.000 0.884 196 D CB 0.473 41.292 40.800 0.032 0.000 1.199 196 D HN 0.471 nan 8.370 nan 0.000 0.438 197 R N 0.986 121.527 120.500 0.068 0.000 2.573 197 R HA 0.651 4.992 4.340 0.000 0.000 0.272 197 R C 0.208 176.566 176.300 0.097 0.000 1.009 197 R CA -0.799 55.359 56.100 0.097 0.000 1.059 197 R CB 1.089 31.459 30.300 0.116 0.000 1.112 197 R HN 0.491 nan 8.270 nan 0.000 0.517 198 I N -2.278 118.371 120.570 0.132 0.000 2.740 198 I HA 0.468 4.639 4.170 0.000 0.000 0.303 198 I C 0.210 176.423 176.117 0.159 0.000 1.044 198 I CA -0.977 60.394 61.300 0.119 0.000 1.064 198 I CB 2.243 40.302 38.000 0.098 0.000 1.249 198 I HN 0.614 nan 8.210 nan 0.000 0.433 199 S N 3.452 119.220 115.700 0.112 0.000 2.634 199 S HA 0.537 5.008 4.470 0.000 0.000 0.261 199 S C 1.226 175.923 174.600 0.162 0.000 1.271 199 S CA -0.099 58.167 58.200 0.110 0.000 0.985 199 S CB 1.498 64.731 63.200 0.055 0.000 0.968 199 S HN 0.992 nan 8.310 nan 0.000 0.568 200 A N 0.484 123.395 122.820 0.151 0.000 1.933 200 A HA -0.084 4.236 4.320 0.000 0.000 0.218 200 A C 2.240 179.860 177.584 0.061 0.000 1.175 200 A CA 1.681 53.824 52.037 0.177 0.000 0.628 200 A CB -1.186 17.887 19.000 0.121 0.000 0.814 200 A HN 0.803 nan 8.150 nan 0.000 0.444 201 Q N 0.386 120.203 119.800 0.028 0.000 2.050 201 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 201 Q C 1.617 177.609 176.000 -0.013 0.000 0.980 201 Q CA 1.834 57.633 55.803 -0.007 0.000 0.840 201 Q CB -0.297 28.436 28.738 -0.009 0.000 0.898 201 Q HN 0.645 nan 8.270 nan 0.000 0.424 202 D N -0.155 120.248 120.400 0.004 0.000 2.117 202 D HA -0.120 4.520 4.640 0.000 0.000 0.197 202 D C 1.676 177.951 176.300 -0.040 0.000 0.987 202 D CA 1.393 55.389 54.000 -0.008 0.000 0.829 202 D CB -0.209 40.599 40.800 0.014 0.000 0.961 202 D HN 0.290 nan 8.370 nan 0.000 0.460 203 A N 1.049 123.835 122.820 -0.056 0.000 1.933 203 A HA -0.206 4.114 4.320 0.000 0.000 0.218 203 A C 2.107 179.596 177.584 -0.158 0.000 1.175 203 A CA 1.725 53.655 52.037 -0.179 0.000 0.628 203 A CB -0.423 18.356 19.000 -0.368 0.000 0.814 203 A HN 0.176 nan 8.150 nan 0.000 0.444 204 K N -0.974 119.364 120.400 -0.103 0.000 2.062 204 K HA -0.111 4.209 4.320 0.000 0.000 0.205 204 K C 2.243 178.798 176.600 -0.075 0.000 1.051 204 K CA 1.132 57.363 56.287 -0.093 0.000 0.941 204 K CB -0.178 32.268 32.500 -0.089 0.000 0.719 204 K HN 0.460 nan 8.250 nan 0.000 0.440 205 Q N -0.150 119.613 119.800 -0.061 0.000 2.124 205 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 205 Q C 1.730 177.702 176.000 -0.046 0.000 0.977 205 Q CA 1.572 57.347 55.803 -0.048 0.000 0.850 205 Q CB 0.029 28.745 28.738 -0.037 0.000 0.901 205 Q HN 0.437 nan 8.270 nan 0.000 0.429 206 A N -1.010 121.776 122.820 -0.057 0.000 2.218 206 A HA 0.253 4.573 4.320 0.000 0.000 0.209 206 A C 1.411 178.961 177.584 -0.058 0.000 1.168 206 A CA 1.075 53.080 52.037 -0.053 0.000 0.804 206 A CB 0.024 18.989 19.000 -0.059 0.000 0.834 206 A HN 0.473 nan 8.150 nan 0.000 0.482 207 G N -1.121 107.638 108.800 -0.069 0.000 2.157 207 G HA2 -0.238 3.722 3.960 0.000 0.000 0.239 207 G HA3 -0.238 3.722 3.960 0.000 0.000 0.239 207 G C 0.820 175.669 174.900 -0.085 0.000 0.982 207 G CA 0.385 45.449 45.100 -0.059 0.000 0.650 207 G HN 0.469 nan 8.290 nan 0.000 0.527 208 L N 0.026 121.161 121.223 -0.146 0.000 2.072 208 L HA 0.282 4.622 4.340 0.000 0.000 0.205 208 L C 1.587 178.324 176.870 -0.223 0.000 1.079 208 L CA 2.070 56.778 54.840 -0.219 0.000 0.752 208 L CB -0.016 41.824 42.059 -0.365 0.000 0.906 208 L HN 0.592 nan 8.230 nan 0.000 0.436 209 V N -4.157 115.634 119.914 -0.205 0.000 2.864 209 V HA 0.411 4.532 4.120 0.000 0.000 0.314 209 V C 0.707 176.777 176.094 -0.041 0.000 1.073 209 V CA -0.013 62.220 62.300 -0.112 0.000 0.956 209 V CB 1.695 33.449 31.823 -0.116 0.000 1.023 209 V HN 0.193 nan 8.190 nan 0.000 0.435 210 S N 1.113 116.839 115.700 0.043 0.000 2.511 210 S HA 0.420 4.890 4.470 0.000 0.000 0.214 210 S C 0.330 174.909 174.600 -0.035 0.000 0.997 210 S CA -0.039 58.184 58.200 0.038 0.000 0.908 210 S CB -0.173 63.092 63.200 0.108 0.000 0.803 210 S HN 0.830 nan 8.310 nan 0.000 0.504 211 K N 0.286 120.627 120.400 -0.099 0.000 2.557 211 K HA 0.576 4.896 4.320 0.000 0.000 0.261 211 K C -1.956 174.364 176.600 -0.468 0.000 0.932 211 K CA -0.385 55.647 56.287 -0.424 0.000 0.829 211 K CB 1.984 34.019 32.500 -0.775 0.000 1.358 211 K HN 0.136 nan 8.250 nan 0.000 0.430 212 I N 3.751 123.963 120.570 -0.596 0.000 2.404 212 I HA 0.506 4.676 4.170 0.000 0.000 0.293 212 I C -0.969 174.748 176.117 -0.667 0.000 0.992 212 I CA -0.712 60.341 61.300 -0.410 0.000 1.149 212 I CB 0.947 38.812 38.000 -0.226 0.000 1.315 212 I HN 0.409 nan 8.210 nan 0.000 0.446 213 F N 5.172 125.069 119.950 -0.089 0.000 2.629 213 F HA 0.529 5.057 4.527 0.001 0.000 0.316 213 F C -2.408 173.372 175.800 -0.033 0.000 1.081 213 F CA -2.462 55.494 58.000 -0.073 0.000 0.954 213 F CB 1.434 40.384 39.000 -0.084 0.000 1.337 213 F HN 0.163 nan 8.300 nan 0.000 0.474 214 P HA 0.055 nan 4.420 nan 0.000 0.267 214 P C 0.868 178.223 177.300 0.092 0.000 1.200 214 P CA 0.131 63.292 63.100 0.103 0.000 0.772 214 P CB 0.641 32.391 31.700 0.083 0.000 0.855 215 V N 2.817 122.764 119.914 0.056 0.000 2.317 215 V HA -0.276 3.844 4.120 0.000 0.000 0.251 215 V C 2.115 178.234 176.094 0.042 0.000 1.065 215 V CA 2.349 64.675 62.300 0.044 0.000 1.049 215 V CB -1.105 30.730 31.823 0.019 0.000 0.651 215 V HN 0.706 nan 8.190 nan 0.000 0.450 216 E N 0.808 121.028 120.200 0.033 0.000 2.435 216 E HA -0.114 4.236 4.350 0.000 0.000 0.195 216 E C 1.760 178.368 176.600 0.013 0.000 1.029 216 E CA 1.404 57.817 56.400 0.022 0.000 0.865 216 E CB -0.551 29.158 29.700 0.015 0.000 0.833 216 E HN 0.755 nan 8.360 nan 0.000 0.510 217 T N -1.954 112.609 114.554 0.014 0.000 3.054 217 T HA 0.165 4.516 4.350 0.000 0.000 0.255 217 T C 1.648 176.304 174.700 -0.074 0.000 1.035 217 T CA 0.037 62.117 62.100 -0.034 0.000 0.941 217 T CB -0.091 68.748 68.868 -0.048 0.000 1.026 217 T HN 0.038 nan 8.240 nan 0.000 0.533 218 L N 2.480 123.711 121.223 0.014 0.000 1.951 218 L HA -0.090 4.251 4.340 0.000 0.000 0.222 218 L C 2.429 179.318 176.870 0.032 0.000 1.078 218 L CA 1.920 56.797 54.840 0.060 0.000 0.778 218 L CB -1.052 41.087 42.059 0.133 0.000 0.893 218 L HN 0.171 nan 8.230 nan 0.000 0.436 219 V N 0.006 119.945 119.914 0.042 0.000 2.380 219 V HA -0.322 3.798 4.120 0.000 0.000 0.251 219 V C 2.573 178.663 176.094 -0.006 0.000 1.063 219 V CA 2.202 64.523 62.300 0.037 0.000 1.055 219 V CB -0.874 30.971 31.823 0.037 0.000 0.657 219 V HN 0.554 nan 8.190 nan 0.000 0.455 220 E N -0.493 119.681 120.200 -0.044 0.000 2.072 220 E HA -0.185 4.165 4.350 0.000 0.000 0.191 220 E C 2.325 178.859 176.600 -0.110 0.000 0.985 220 E CA 1.031 57.389 56.400 -0.069 0.000 0.801 220 E CB -0.147 29.507 29.700 -0.077 0.000 0.750 220 E HN 0.595 nan 8.360 nan 0.000 0.452 221 E N 0.733 120.798 120.200 -0.225 0.000 2.110 221 E HA -0.169 4.181 4.350 0.000 0.000 0.193 221 E C 2.046 178.645 176.600 -0.001 0.000 0.988 221 E CA 0.970 57.152 56.400 -0.362 0.000 0.804 221 E CB -0.218 28.727 29.700 -1.258 0.000 0.745 221 E HN 0.214 nan 8.360 nan 0.000 0.458 222 A N 1.275 124.156 122.820 0.101 0.000 1.902 222 A HA -0.148 4.172 4.320 0.000 0.000 0.217 222 A C 2.340 179.902 177.584 -0.037 0.000 1.181 222 A CA 1.141 53.215 52.037 0.062 0.000 0.623 222 A CB -0.663 18.363 19.000 0.043 0.000 0.818 222 A HN 0.172 nan 8.150 nan 0.000 0.443 223 I N -0.682 119.870 120.570 -0.030 0.000 2.286 223 I HA -0.315 3.855 4.170 0.000 0.000 0.248 223 I C 2.780 178.875 176.117 -0.037 0.000 1.115 223 I CA 1.514 62.787 61.300 -0.045 0.000 1.392 223 I CB -0.419 37.556 38.000 -0.041 0.000 1.065 223 I HN 0.447 nan 8.210 nan 0.000 0.418 224 Q N -0.464 119.321 119.800 -0.026 0.000 2.124 224 Q HA -0.255 4.086 4.340 0.000 0.000 0.202 224 Q C 2.517 178.524 176.000 0.012 0.000 0.977 224 Q CA 1.821 57.617 55.803 -0.011 0.000 0.850 224 Q CB -0.303 28.424 28.738 -0.020 0.000 0.901 224 Q HN 0.633 nan 8.270 nan 0.000 0.429 225 C N 0.042 119.362 119.300 0.032 0.000 2.453 225 C HA -0.050 4.410 4.460 0.000 0.000 0.277 225 C C 2.816 177.789 174.990 -0.029 0.000 1.262 225 C CA 1.000 60.036 59.018 0.031 0.000 1.718 225 C CB -0.994 26.746 27.740 0.001 0.000 2.031 225 C HN 0.603 nan 8.230 nan 0.000 0.480 226 A N -0.176 122.605 122.820 -0.065 0.000 1.940 226 A HA -0.224 4.096 4.320 0.000 0.000 0.219 226 A C 2.084 179.640 177.584 -0.047 0.000 1.176 226 A CA 2.032 54.026 52.037 -0.072 0.000 0.631 226 A CB -0.802 18.143 19.000 -0.092 0.000 0.814 226 A HN 0.795 nan 8.150 nan 0.000 0.446 227 E N -0.316 119.864 120.200 -0.033 0.000 2.051 227 E HA -0.203 4.147 4.350 0.000 0.000 0.192 227 E C 2.067 178.666 176.600 -0.001 0.000 0.991 227 E CA 1.441 57.830 56.400 -0.019 0.000 0.799 227 E CB -0.102 29.590 29.700 -0.014 0.000 0.748 227 E HN 0.606 nan 8.360 nan 0.000 0.449 228 K N 0.230 120.636 120.400 0.009 0.000 2.063 228 K HA -0.163 4.157 4.320 0.000 0.000 0.208 228 K C 2.134 178.747 176.600 0.022 0.000 1.048 228 K CA 1.272 57.574 56.287 0.025 0.000 0.928 228 K CB -0.136 32.386 32.500 0.036 0.000 0.713 228 K HN 0.188 nan 8.250 nan 0.000 0.442 229 I N 0.769 121.341 120.570 0.003 0.000 2.202 229 I HA -0.236 3.935 4.170 0.000 0.000 0.242 229 I C 2.451 178.563 176.117 -0.009 0.000 1.091 229 I CA 0.996 62.291 61.300 -0.008 0.000 1.368 229 I CB -0.429 37.555 38.000 -0.026 0.000 1.058 229 I HN 0.128 nan 8.210 nan 0.000 0.410 230 A N 0.936 123.749 122.820 -0.012 0.000 2.076 230 A HA -0.190 4.130 4.320 0.000 0.000 0.220 230 A C 1.927 179.523 177.584 0.021 0.000 1.160 230 A CA 1.637 53.668 52.037 -0.009 0.000 0.653 230 A CB -0.620 18.366 19.000 -0.023 0.000 0.801 230 A HN 0.440 nan 8.150 nan 0.000 0.455 231 N N 0.646 119.371 118.700 0.042 0.000 2.457 231 N HA -0.031 4.710 4.740 0.000 0.000 0.180 231 N C 0.039 175.653 175.510 0.174 0.000 1.050 231 N CA 0.319 53.424 53.050 0.092 0.000 0.906 231 N CB -0.203 38.335 38.487 0.085 0.000 0.968 231 N HN 0.487 nan 8.380 nan 0.000 0.445 232 N N 0.253 119.006 118.700 0.088 0.000 2.434 232 N HA -0.005 4.736 4.740 0.000 0.000 0.266 232 N C -0.038 175.366 175.510 -0.176 0.000 1.223 232 N CA -0.100 52.937 53.050 -0.021 0.000 0.972 232 N CB 0.748 39.175 38.487 -0.099 0.000 1.207 232 N HN -0.096 nan 8.380 nan 0.000 0.525 233 S N 0.062 115.405 115.700 -0.596 0.000 2.544 233 S HA -0.014 4.457 4.470 0.000 0.000 0.290 233 S C 1.201 175.677 174.600 -0.207 0.000 1.276 233 S CA -0.040 57.910 58.200 -0.416 0.000 1.075 233 S CB 0.205 63.038 63.200 -0.612 0.000 0.849 233 S HN 0.357 nan 8.310 nan 0.000 0.494 234 K N 4.099 124.439 120.400 -0.099 0.000 2.097 234 K HA -0.066 4.254 4.320 0.000 0.000 0.206 234 K C 1.833 178.399 176.600 -0.056 0.000 1.049 234 K CA 1.512 57.765 56.287 -0.057 0.000 0.933 234 K CB -0.199 32.291 32.500 -0.017 0.000 0.717 234 K HN 0.765 nan 8.250 nan 0.000 0.442 235 I N 0.954 121.488 120.570 -0.060 0.000 2.439 235 I HA -0.221 3.949 4.170 0.000 0.000 0.251 235 I C 1.625 177.703 176.117 -0.065 0.000 1.139 235 I CA 0.925 62.199 61.300 -0.043 0.000 1.438 235 I CB 0.162 38.148 38.000 -0.022 0.000 1.085 235 I HN 0.075 nan 8.210 nan 0.000 0.427 236 I N 0.158 120.656 120.570 -0.120 0.000 2.286 236 I HA -0.157 4.013 4.170 0.000 0.000 0.245 236 I C 2.627 178.690 176.117 -0.091 0.000 1.104 236 I CA 1.078 62.304 61.300 -0.123 0.000 1.397 236 I CB -1.244 36.627 38.000 -0.214 0.000 1.072 236 I HN 0.101 nan 8.210 nan 0.000 0.417 237 V N 1.608 121.462 119.914 -0.101 0.000 2.343 237 V HA -0.258 3.862 4.120 0.000 0.000 0.247 237 V C 2.844 178.917 176.094 -0.035 0.000 1.051 237 V CA 1.848 64.108 62.300 -0.066 0.000 1.036 237 V CB -0.997 30.787 31.823 -0.065 0.000 0.654 237 V HN 0.450 nan 8.190 nan 0.000 0.451 238 A N -0.932 121.871 122.820 -0.029 0.000 1.933 238 A HA -0.227 4.094 4.320 0.000 0.000 0.218 238 A C 2.227 179.809 177.584 -0.002 0.000 1.175 238 A CA 2.127 54.159 52.037 -0.009 0.000 0.628 238 A CB -0.434 18.564 19.000 -0.004 0.000 0.814 238 A HN 0.505 nan 8.150 nan 0.000 0.444 239 M N -0.806 118.790 119.600 -0.008 0.000 2.132 239 M HA -0.094 4.386 4.480 0.000 0.000 0.263 239 M C 2.552 178.857 176.300 0.007 0.000 1.065 239 M CA 1.290 56.592 55.300 0.003 0.000 1.122 239 M CB -0.354 32.248 32.600 0.003 0.000 1.365 239 M HN 0.479 nan 8.290 nan 0.000 0.411 240 A N 0.503 123.322 122.820 -0.001 0.000 1.902 240 A HA -0.213 4.107 4.320 0.000 0.000 0.217 240 A C 2.129 179.716 177.584 0.005 0.000 1.181 240 A CA 1.982 54.020 52.037 0.002 0.000 0.623 240 A CB -0.663 18.332 19.000 -0.007 0.000 0.818 240 A HN 0.466 nan 8.150 nan 0.000 0.443 241 K N -0.180 120.223 120.400 0.006 0.000 2.057 241 K HA -0.177 4.144 4.320 0.000 0.000 0.207 241 K C 1.884 178.499 176.600 0.026 0.000 1.049 241 K CA 1.616 57.913 56.287 0.016 0.000 0.931 241 K CB -0.193 32.316 32.500 0.015 0.000 0.714 241 K HN 0.611 nan 8.250 nan 0.000 0.440 242 E N 0.019 120.232 120.200 0.022 0.000 2.077 242 E HA -0.157 4.193 4.350 0.000 0.000 0.193 242 E C 2.082 178.693 176.600 0.019 0.000 0.989 242 E CA 1.131 57.546 56.400 0.026 0.000 0.800 242 E CB -0.048 29.666 29.700 0.022 0.000 0.746 242 E HN 0.239 nan 8.360 nan 0.000 0.452 243 S N 0.107 115.812 115.700 0.008 0.000 2.368 243 S HA -0.126 4.345 4.470 0.000 0.000 0.225 243 S C 2.093 176.676 174.600 -0.028 0.000 1.030 243 S CA 0.828 59.022 58.200 -0.009 0.000 0.999 243 S CB -0.032 63.164 63.200 -0.007 0.000 0.844 243 S HN 0.049 nan 8.310 nan 0.000 0.459 244 V N 2.642 122.547 119.914 -0.016 0.000 2.358 244 V HA -0.115 4.005 4.120 0.000 0.000 0.246 244 V C 2.329 178.413 176.094 -0.017 0.000 1.047 244 V CA 1.688 63.969 62.300 -0.031 0.000 1.035 244 V CB -0.765 31.063 31.823 0.009 0.000 0.658 244 V HN 0.479 nan 8.190 nan 0.000 0.452 245 N N 0.583 119.322 118.700 0.065 0.000 2.223 245 N HA -0.114 4.626 4.740 0.000 0.000 0.185 245 N C 1.814 177.394 175.510 0.116 0.000 1.016 245 N CA 1.528 54.675 53.050 0.161 0.000 0.863 245 N CB -0.339 38.225 38.487 0.129 0.000 0.983 245 N HN 0.501 nan 8.380 nan 0.000 0.429 246 A N 0.749 123.581 122.820 0.020 0.000 2.125 246 A HA 0.069 4.389 4.320 0.000 0.000 0.219 246 A C 2.250 179.786 177.584 -0.080 0.000 1.156 246 A CA 1.405 53.438 52.037 -0.006 0.000 0.671 246 A CB -0.481 18.508 19.000 -0.018 0.000 0.794 246 A HN 0.287 nan 8.150 nan 0.000 0.459 247 A N -1.230 121.455 122.820 -0.226 0.000 2.125 247 A HA 0.052 4.372 4.320 0.000 0.000 0.219 247 A C 1.361 178.654 177.584 -0.486 0.000 1.156 247 A CA 1.160 52.947 52.037 -0.416 0.000 0.671 247 A CB -0.625 17.999 19.000 -0.627 0.000 0.794 247 A HN 0.506 nan 8.150 nan 0.000 0.459 248 F N -0.670 119.278 119.950 -0.004 0.000 2.664 248 F HA 0.242 4.769 4.527 0.000 0.000 0.303 248 F C 1.249 177.048 175.800 -0.001 0.000 1.092 248 F CA 0.036 58.034 58.000 -0.003 0.000 1.305 248 F CB 0.556 39.556 39.000 -0.001 0.000 1.054 248 F HN 0.134 nan 8.300 nan 0.000 0.565 249 E N 0.719 120.984 120.200 0.108 0.000 2.601 249 E HA 0.242 4.592 4.350 0.000 0.000 0.219 249 E C 0.423 177.043 176.600 0.034 0.000 0.964 249 E CA 0.368 56.813 56.400 0.076 0.000 1.050 249 E CB 0.671 30.413 29.700 0.070 0.000 1.068 249 E HN 0.413 nan 8.360 nan 0.000 0.496 250 M N -1.422 118.184 119.600 0.010 0.000 2.833 250 M HA 0.368 4.848 4.480 0.000 0.000 0.270 250 M C -0.389 175.900 176.300 -0.018 0.000 1.209 250 M CA -0.909 54.389 55.300 -0.003 0.000 0.826 250 M CB 1.401 33.996 32.600 -0.008 0.000 1.657 250 M HN -0.168 nan 8.290 nan 0.000 0.492 251 T N -0.440 114.104 114.554 -0.016 0.000 2.856 251 T HA 0.222 4.573 4.350 0.000 0.000 0.306 251 T C 0.876 175.553 174.700 -0.038 0.000 1.062 251 T CA -0.417 61.669 62.100 -0.023 0.000 1.083 251 T CB 0.975 69.833 68.868 -0.016 0.000 0.984 251 T HN 0.696 nan 8.240 nan 0.000 0.542 252 L N 1.800 122.997 121.223 -0.043 0.000 2.042 252 L HA -0.025 4.315 4.340 0.000 0.000 0.210 252 L C 2.635 179.476 176.870 -0.049 0.000 1.076 252 L CA 2.177 56.985 54.840 -0.054 0.000 0.749 252 L CB -1.605 40.424 42.059 -0.051 0.000 0.893 252 L HN 0.976 nan 8.230 nan 0.000 0.432 253 T N -0.386 114.146 114.554 -0.037 0.000 2.684 253 T HA -0.158 4.192 4.350 0.000 0.000 0.267 253 T C 1.721 176.400 174.700 -0.035 0.000 1.036 253 T CA 1.700 63.779 62.100 -0.034 0.000 1.148 253 T CB -0.195 68.659 68.868 -0.025 0.000 0.863 253 T HN 0.373 nan 8.240 nan 0.000 0.436 254 E N 0.515 120.697 120.200 -0.031 0.000 2.158 254 E HA 0.045 4.396 4.350 0.000 0.000 0.191 254 E C 2.550 179.128 176.600 -0.037 0.000 0.982 254 E CA 0.769 57.152 56.400 -0.028 0.000 0.823 254 E CB -0.757 28.931 29.700 -0.019 0.000 0.766 254 E HN 0.560 nan 8.360 nan 0.000 0.468 255 G N 1.973 110.745 108.800 -0.046 0.000 2.418 255 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 255 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 255 G C 1.528 176.389 174.900 -0.065 0.000 1.158 255 G CA 0.608 45.672 45.100 -0.059 0.000 0.771 255 G HN 0.194 nan 8.290 nan 0.000 0.545 256 N N 0.630 119.290 118.700 -0.067 0.000 2.244 256 N HA -0.031 4.709 4.740 0.000 0.000 0.183 256 N C 2.138 177.598 175.510 -0.084 0.000 1.016 256 N CA 0.788 53.791 53.050 -0.078 0.000 0.866 256 N CB -0.179 38.263 38.487 -0.075 0.000 0.980 256 N HN 0.395 nan 8.380 nan 0.000 0.430 257 K N 0.426 120.786 120.400 -0.066 0.000 2.057 257 K HA -0.058 4.262 4.320 0.000 0.000 0.206 257 K C 1.927 178.484 176.600 -0.071 0.000 1.050 257 K CA 0.526 56.774 56.287 -0.066 0.000 0.935 257 K CB -0.192 32.285 32.500 -0.039 0.000 0.715 257 K HN 0.033 nan 8.250 nan 0.000 0.439 258 L N 1.995 123.186 121.223 -0.052 0.000 2.017 258 L HA -0.176 4.164 4.340 0.000 0.000 0.208 258 L C 2.332 179.173 176.870 -0.049 0.000 1.073 258 L CA 1.824 56.641 54.840 -0.040 0.000 0.745 258 L CB -0.452 41.590 42.059 -0.027 0.000 0.894 258 L HN 0.193 nan 8.230 nan 0.000 0.432 259 E N -0.363 119.802 120.200 -0.059 0.000 2.085 259 E HA -0.336 4.014 4.350 0.000 0.000 0.194 259 E C 2.251 178.811 176.600 -0.066 0.000 0.994 259 E CA 1.679 58.048 56.400 -0.052 0.000 0.801 259 E CB -0.122 29.537 29.700 -0.068 0.000 0.743 259 E HN 0.545 nan 8.360 nan 0.000 0.453 260 K N 0.254 120.563 120.400 -0.151 0.000 2.097 260 K HA -0.175 4.145 4.320 0.000 0.000 0.206 260 K C 2.133 178.467 176.600 -0.443 0.000 1.049 260 K CA 1.400 57.497 56.287 -0.316 0.000 0.933 260 K CB 0.088 32.364 32.500 -0.372 0.000 0.717 260 K HN -0.125 nan 8.250 nan 0.000 0.442 261 K N 0.343 120.602 120.400 -0.235 0.000 2.057 261 K HA -0.068 4.253 4.320 0.000 0.000 0.206 261 K C 1.766 178.373 176.600 0.012 0.000 1.050 261 K CA 0.820 57.053 56.287 -0.090 0.000 0.935 261 K CB -0.243 32.251 32.500 -0.010 0.000 0.715 261 K HN 0.030 nan 8.250 nan 0.000 0.439 262 L N -0.167 121.065 121.223 0.015 0.000 2.093 262 L HA -0.061 4.279 4.340 0.000 0.000 0.208 262 L C 2.002 178.935 176.870 0.104 0.000 1.085 262 L CA 1.394 56.267 54.840 0.055 0.000 0.755 262 L CB -0.916 41.169 42.059 0.044 0.000 0.904 262 L HN 0.152 nan 8.230 nan 0.000 0.435 263 F N -0.904 119.034 119.950 -0.019 0.000 2.102 263 F HA -0.303 4.225 4.527 0.000 0.000 0.298 263 F C 2.394 178.350 175.800 0.259 0.000 1.105 263 F CA 1.556 59.597 58.000 0.068 0.000 1.239 263 F CB -0.515 38.473 39.000 -0.020 0.000 0.991 263 F HN 0.079 nan 8.300 nan 0.000 0.474 264 Y N 0.916 121.196 120.300 -0.033 0.000 2.128 264 Y HA -0.232 4.318 4.550 0.001 0.000 0.284 264 Y C 3.153 179.019 175.900 -0.056 0.000 1.154 264 Y CA 1.148 59.162 58.100 -0.144 0.000 1.149 264 Y CB -1.787 36.651 38.460 -0.036 0.000 0.976 264 Y HN 0.301 nan 8.280 nan 0.000 0.505 265 S N -0.583 115.216 115.700 0.164 0.000 2.442 265 S HA -0.176 4.294 4.470 0.000 0.000 0.236 265 S C 1.991 176.631 174.600 0.066 0.000 1.007 265 S CA 1.547 59.808 58.200 0.101 0.000 0.965 265 S CB -1.114 62.131 63.200 0.076 0.000 0.773 265 S HN 0.618 nan 8.310 nan 0.000 0.504 266 T N -1.879 112.696 114.554 0.034 0.000 2.962 266 T HA 0.056 4.407 4.350 0.000 0.000 0.270 266 T C 1.176 175.830 174.700 -0.077 0.000 1.088 266 T CA 0.513 62.586 62.100 -0.045 0.000 1.127 266 T CB -0.856 67.941 68.868 -0.118 0.000 0.883 266 T HN 0.345 nan 8.240 nan 0.000 0.493 267 F N 1.639 121.486 119.950 -0.173 0.000 2.771 267 F HA 0.482 5.010 4.527 0.000 0.000 0.299 267 F C 2.257 178.016 175.800 -0.069 0.000 1.177 267 F CA -0.082 57.837 58.000 -0.134 0.000 1.450 267 F CB -0.253 38.650 39.000 -0.161 0.000 1.114 267 F HN 0.339 nan 8.300 nan 0.000 0.587 268 A N -0.864 122.002 122.820 0.076 0.000 2.348 268 A HA 0.199 4.519 4.320 0.000 0.000 0.224 268 A C 1.055 178.656 177.584 0.028 0.000 1.227 268 A CA 0.385 52.454 52.037 0.053 0.000 0.885 268 A CB -0.715 18.316 19.000 0.052 0.000 0.933 268 A HN 0.201 nan 8.150 nan 0.000 0.506 269 T N -3.977 110.573 114.554 -0.007 0.000 2.952 269 T HA 0.406 4.756 4.350 0.000 0.000 0.286 269 T C 0.051 174.739 174.700 -0.021 0.000 1.024 269 T CA -0.374 61.724 62.100 -0.004 0.000 1.029 269 T CB 1.453 70.296 68.868 -0.041 0.000 1.094 269 T HN 0.044 nan 8.240 nan 0.000 0.515 270 D N 0.298 120.697 120.400 -0.001 0.000 2.183 270 D HA -0.041 4.599 4.640 0.000 0.000 0.205 270 D C 1.417 177.677 176.300 -0.067 0.000 0.962 270 D CA 0.744 54.725 54.000 -0.032 0.000 0.849 270 D CB -0.039 40.741 40.800 -0.033 0.000 0.978 270 D HN 0.591 nan 8.370 nan 0.000 0.488 271 D N 0.832 121.179 120.400 -0.087 0.000 2.221 271 D HA -0.155 4.485 4.640 0.000 0.000 0.204 271 D C 1.998 178.339 176.300 0.067 0.000 0.982 271 D CA 0.487 54.516 54.000 0.047 0.000 0.857 271 D CB -0.025 40.742 40.800 -0.055 0.000 0.934 271 D HN 0.158 nan 8.370 nan 0.000 0.475 272 R N 1.117 121.570 120.500 -0.078 0.000 2.115 272 R HA -0.036 4.304 4.340 0.000 0.000 0.226 272 R C 2.056 178.273 176.300 -0.138 0.000 1.100 272 R CA 0.639 56.646 56.100 -0.155 0.000 0.980 272 R CB -0.033 30.067 30.300 -0.334 0.000 0.875 272 R HN 0.110 nan 8.270 nan 0.000 0.445 273 R N 0.410 120.848 120.500 -0.104 0.000 2.062 273 R HA -0.139 4.202 4.340 0.000 0.000 0.229 273 R C 2.137 178.427 176.300 -0.016 0.000 1.128 273 R CA 1.692 57.748 56.100 -0.072 0.000 0.960 273 R CB -0.163 30.108 30.300 -0.048 0.000 0.855 273 R HN 0.113 nan 8.270 nan 0.000 0.432 274 E N -0.158 120.046 120.200 0.008 0.000 2.085 274 E HA -0.126 4.224 4.350 0.000 0.000 0.194 274 E C 1.723 178.327 176.600 0.006 0.000 0.994 274 E CA 1.997 58.394 56.400 -0.005 0.000 0.801 274 E CB -0.667 29.023 29.700 -0.017 0.000 0.743 274 E HN 0.429 nan 8.360 nan 0.000 0.453 275 G N 0.192 109.075 108.800 0.140 0.000 2.418 275 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 275 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 275 G C 1.653 176.624 174.900 0.118 0.000 1.158 275 G CA 1.132 46.349 45.100 0.195 0.000 0.771 275 G HN 0.283 nan 8.290 nan 0.000 0.545 276 M N 0.602 120.248 119.600 0.077 0.000 2.288 276 M HA 0.038 4.518 4.480 0.000 0.000 0.266 276 M C 2.796 179.172 176.300 0.127 0.000 1.072 276 M CA 0.728 56.087 55.300 0.098 0.000 1.132 276 M CB -0.011 32.615 32.600 0.044 0.000 1.386 276 M HN 0.153 nan 8.290 nan 0.000 0.432 277 S N 0.851 116.589 115.700 0.064 0.000 2.383 277 S HA -0.036 4.435 4.470 0.000 0.000 0.227 277 S C 2.048 176.668 174.600 0.033 0.000 1.026 277 S CA 1.224 59.449 58.200 0.043 0.000 0.981 277 S CB -0.203 63.003 63.200 0.010 0.000 0.818 277 S HN 0.542 nan 8.310 nan 0.000 0.472 278 A N 0.426 123.262 122.820 0.026 0.000 2.019 278 A HA -0.044 4.276 4.320 0.000 0.000 0.219 278 A C 1.827 179.439 177.584 0.047 0.000 1.164 278 A CA 1.145 53.182 52.037 -0.000 0.000 0.644 278 A CB -0.641 18.326 19.000 -0.055 0.000 0.805 278 A HN 0.548 nan 8.150 nan 0.000 0.449 279 F N 1.009 120.949 119.950 -0.017 0.000 2.149 279 F HA -0.103 4.424 4.527 0.000 0.000 0.294 279 F C 2.282 178.082 175.800 -0.000 0.000 1.095 279 F CA 1.889 59.888 58.000 -0.002 0.000 1.276 279 F CB -0.381 38.629 39.000 0.015 0.000 1.023 279 F HN 0.103 nan 8.300 nan 0.000 0.480 280 V N -1.296 118.567 119.914 -0.084 0.000 2.427 280 V HA -0.195 3.925 4.120 0.000 0.000 0.248 280 V C 1.644 177.628 176.094 -0.184 0.000 1.051 280 V CA 2.157 64.350 62.300 -0.178 0.000 1.048 280 V CB -1.188 30.641 31.823 0.010 0.000 0.666 280 V HN 0.411 nan 8.190 nan 0.000 0.456 281 E N 0.118 120.251 120.200 -0.112 0.000 2.494 281 E HA 0.095 4.446 4.350 0.000 0.000 0.193 281 E C 0.130 176.660 176.600 -0.117 0.000 1.074 281 E CA -0.152 56.193 56.400 -0.093 0.000 0.867 281 E CB -0.159 29.508 29.700 -0.056 0.000 0.924 281 E HN 0.645 nan 8.360 nan 0.000 0.502 282 K N 1.231 121.522 120.400 -0.183 0.000 3.177 282 K HA -0.250 4.070 4.320 0.000 0.000 0.266 282 K C 0.094 176.638 176.600 -0.092 0.000 0.937 282 K CA 0.624 56.809 56.287 -0.170 0.000 0.702 282 K CB -1.450 30.950 32.500 -0.166 0.000 1.365 282 K HN 0.230 nan 8.250 nan 0.000 0.466 283 R N 0.323 120.781 120.500 -0.070 0.000 2.922 283 R HA 0.419 4.759 4.340 0.000 0.000 0.256 283 R C -0.969 175.299 176.300 -0.053 0.000 1.138 283 R CA -1.104 54.962 56.100 -0.056 0.000 0.995 283 R CB 1.059 31.325 30.300 -0.058 0.000 1.226 283 R HN 0.067 nan 8.270 nan 0.000 0.481 284 K N 0.701 121.063 120.400 -0.063 0.000 2.249 284 K HA 0.401 4.721 4.320 0.000 0.000 0.280 284 K C -0.710 175.800 176.600 -0.150 0.000 1.033 284 K CA -0.233 56.003 56.287 -0.086 0.000 0.946 284 K CB 1.058 33.514 32.500 -0.073 0.000 1.005 284 K HN 0.641 nan 8.250 nan 0.000 0.469 285 A N 4.103 126.777 122.820 -0.243 0.000 2.331 285 A HA 0.273 4.593 4.320 0.000 0.000 0.283 285 A C -0.871 176.374 177.584 -0.565 0.000 1.142 285 A CA -0.683 51.085 52.037 -0.447 0.000 0.812 285 A CB 0.291 18.882 19.000 -0.683 0.000 1.074 285 A HN 0.861 nan 8.150 nan 0.000 0.497 286 N N 1.100 119.520 118.700 -0.467 0.000 2.558 286 N HA 0.490 5.230 4.740 0.000 0.000 0.242 286 N C -1.475 173.865 175.510 -0.283 0.000 0.979 286 N CA -0.058 52.802 53.050 -0.316 0.000 0.931 286 N CB 0.521 38.916 38.487 -0.152 0.000 1.122 286 N HN 0.470 nan 8.380 nan 0.000 0.508 287 F N 1.448 121.368 119.950 -0.050 0.000 2.427 287 F HA 0.291 4.818 4.527 0.000 0.000 0.352 287 F C 1.677 177.429 175.800 -0.081 0.000 1.100 287 F CA -0.480 57.473 58.000 -0.077 0.000 1.191 287 F CB 1.123 40.087 39.000 -0.060 0.000 1.128 287 F HN 0.251 nan 8.300 nan 0.000 0.533 288 K N 1.100 121.533 120.400 0.055 0.000 2.358 288 K HA 0.065 4.385 4.320 0.000 0.000 0.200 288 K C -0.587 176.031 176.600 0.030 0.000 1.030 288 K CA 0.128 56.411 56.287 -0.007 0.000 1.097 288 K CB 0.130 32.557 32.500 -0.121 0.000 0.862 288 K HN 0.612 nan 8.250 nan 0.000 0.534 289 D N 1.670 122.066 120.400 -0.007 0.000 2.739 289 D HA -0.151 4.489 4.640 0.000 0.000 0.240 289 D C -0.370 175.989 176.300 0.099 0.000 1.114 289 D CA 1.431 55.444 54.000 0.022 0.000 0.695 289 D CB -1.548 39.290 40.800 0.064 0.000 1.078 289 D HN 0.693 nan 8.370 nan 0.000 0.434 290 H N 0.000 119.077 119.070 0.012 0.000 2.539 290 H HA 0.000 4.556 4.556 0.000 0.000 0.296 290 H CA 0.000 56.051 56.048 0.004 0.000 1.023 290 H CB 0.000 29.769 29.762 0.012 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496