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 2g80_1_D DATA FIRST_RESID 18 DATA SEQUENCE NYSTYLLDIE GTVCPISFVK ETLFPYFTNK VPQLVQQDTR DSPVSNILSQ DATA SEQUENCE FHIDNKEQLQ AHILELVAKD VKDPILKQLQ GYVWAHGYES GQIKAPVYAD DATA SEQUENCE AIDFIKRKKR VFIYSSGSVK AQKLLFGYVQ DPNAPAHDSL DLNSYIDGYF DATA SEQUENCE DINTSGKKTE TQSYANILRD IGAKASEVLF LSDNPLELDA AAGVGIATGL DATA SEQUENCE ASRPGNAPVX XXQKYQVYKN FETL 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.290 175.510 -0.367 0.000 1.280 18 N CA 0.000 52.947 53.050 -0.172 0.000 0.885 18 N CB 0.000 38.358 38.487 -0.215 0.000 1.341 19 Y N 1.156 121.440 120.300 -0.026 0.000 2.420 19 Y HA 0.466 5.015 4.550 -0.001 0.000 0.334 19 Y C 1.595 177.385 175.900 -0.183 0.000 1.094 19 Y CA -0.233 57.754 58.100 -0.189 0.000 1.126 19 Y CB 1.943 40.127 38.460 -0.461 0.000 1.217 19 Y HN -0.065 nan 8.280 nan 0.000 0.462 20 S N 0.318 116.016 115.700 -0.003 0.000 2.414 20 S HA 0.038 4.508 4.470 0.000 0.000 0.227 20 S C 0.370 174.975 174.600 0.009 0.000 1.022 20 S CA 0.906 59.114 58.200 0.014 0.000 0.958 20 S CB -0.029 63.182 63.200 0.018 0.000 0.797 20 S HN 0.766 nan 8.310 nan 0.000 0.493 21 T N 0.685 115.180 114.554 -0.098 0.000 2.900 21 T HA 0.597 4.947 4.350 0.000 0.000 0.295 21 T C -1.801 172.743 174.700 -0.259 0.000 1.044 21 T CA -0.400 61.693 62.100 -0.012 0.000 0.995 21 T CB 1.383 70.310 68.868 0.098 0.000 1.072 21 T HN 0.123 nan 8.240 nan 0.000 0.473 22 Y N 0.997 121.396 120.300 0.164 0.000 2.425 22 Y HA 0.694 5.244 4.550 0.000 0.000 0.344 22 Y C -0.613 175.433 175.900 0.245 0.000 0.969 22 Y CA -1.236 56.959 58.100 0.158 0.000 1.052 22 Y CB 1.629 40.205 38.460 0.194 0.000 1.215 22 Y HN 0.430 nan 8.280 nan 0.000 0.451 23 L N 4.789 126.243 121.223 0.384 0.000 2.313 23 L HA 0.665 5.005 4.340 0.000 0.000 0.283 23 L C -1.583 175.603 176.870 0.527 0.000 1.013 23 L CA -0.593 54.521 54.840 0.456 0.000 0.816 23 L CB 0.907 43.190 42.059 0.373 0.000 1.236 23 L HN 0.576 nan 8.230 nan 0.000 0.419 24 L N 3.944 125.443 121.223 0.460 0.000 2.362 24 L HA 0.461 4.802 4.340 0.000 0.000 0.275 24 L C -0.609 176.515 176.870 0.424 0.000 0.998 24 L CA -0.921 54.130 54.840 0.351 0.000 0.820 24 L CB 1.910 44.117 42.059 0.247 0.000 1.270 24 L HN 0.568 nan 8.230 nan 0.000 0.415 25 D N 1.644 122.245 120.400 0.335 0.000 2.357 25 D HA 0.257 4.897 4.640 0.000 0.000 0.242 25 D C 0.648 177.107 176.300 0.265 0.000 1.153 25 D CA 0.055 54.230 54.000 0.292 0.000 0.918 25 D CB 1.198 42.086 40.800 0.147 0.000 1.181 25 D HN 0.354 nan 8.370 nan 0.000 0.435 26 I N 0.380 121.096 120.570 0.244 0.000 2.883 26 I HA 0.035 4.205 4.170 0.000 0.000 0.230 26 I C 0.689 176.900 176.117 0.156 0.000 1.052 26 I CA -0.058 61.380 61.300 0.230 0.000 1.434 26 I CB -0.417 37.705 38.000 0.204 0.000 1.269 26 I HN 0.387 nan 8.210 nan 0.000 0.436 27 E N 1.483 121.754 120.200 0.118 0.000 2.480 27 E HA 0.116 4.466 4.350 0.000 0.000 0.258 27 E C 0.702 177.364 176.600 0.102 0.000 0.984 27 E CA 0.743 57.203 56.400 0.099 0.000 0.930 27 E CB 0.274 30.026 29.700 0.088 0.000 0.936 27 E HN 0.636 nan 8.360 nan 0.000 0.466 28 G N 3.044 111.915 108.800 0.118 0.000 2.184 28 G HA2 -0.327 3.634 3.960 0.000 0.000 0.264 28 G HA3 -0.327 3.634 3.960 0.000 0.000 0.264 28 G C 0.814 175.784 174.900 0.115 0.000 0.975 28 G CA 0.769 45.939 45.100 0.116 0.000 0.642 28 G HN 0.587 nan 8.290 nan 0.000 0.536 29 T N -1.232 113.415 114.554 0.155 0.000 3.330 29 T HA 0.258 4.608 4.350 0.000 0.000 0.240 29 T C 2.296 177.121 174.700 0.208 0.000 0.988 29 T CA 1.847 64.046 62.100 0.165 0.000 1.253 29 T CB -0.238 68.734 68.868 0.174 0.000 1.163 29 T HN 0.970 nan 8.240 nan 0.000 0.382 30 V N -1.244 118.832 119.914 0.270 0.000 3.431 30 V HA 0.450 4.570 4.120 0.000 0.000 0.253 30 V C 0.830 177.010 176.094 0.143 0.000 1.184 30 V CA -0.412 62.061 62.300 0.290 0.000 1.104 30 V CB -0.256 31.778 31.823 0.351 0.000 0.799 30 V HN 0.521 nan 8.190 nan 0.000 0.462 31 C N 2.795 122.115 119.300 0.032 0.000 2.456 31 C HA 0.765 5.226 4.460 0.000 0.000 0.325 31 C C -2.682 172.212 174.990 -0.161 0.000 1.217 31 C CA -2.105 56.774 59.018 -0.231 0.000 1.687 31 C CB 1.731 29.367 27.740 -0.175 0.000 2.270 31 C HN 0.433 nan 8.230 nan 0.000 0.499 32 P HA 0.106 nan 4.420 nan 0.000 0.268 32 P C 0.725 178.057 177.300 0.054 0.000 1.205 32 P CA 0.422 63.490 63.100 -0.054 0.000 0.771 32 P CB 0.551 32.184 31.700 -0.112 0.000 0.858 33 I N 2.558 123.186 120.570 0.097 0.000 2.454 33 I HA -0.269 3.901 4.170 0.000 0.000 0.254 33 I C 2.153 178.322 176.117 0.087 0.000 1.156 33 I CA 1.693 63.046 61.300 0.088 0.000 1.433 33 I CB -0.052 37.992 38.000 0.074 0.000 1.082 33 I HN 0.378 nan 8.210 nan 0.000 0.432 34 S N 0.467 116.219 115.700 0.087 0.000 2.419 34 S HA -0.263 4.207 4.470 0.000 0.000 0.233 34 S C 2.030 176.697 174.600 0.111 0.000 1.016 34 S CA 0.902 59.152 58.200 0.082 0.000 0.974 34 S CB -1.005 62.238 63.200 0.073 0.000 0.786 34 S HN 0.558 nan 8.310 nan 0.000 0.492 35 F N 2.892 122.819 119.950 -0.039 0.000 2.120 35 F HA -0.103 4.426 4.527 0.002 0.000 0.300 35 F C 2.146 177.925 175.800 -0.036 0.000 1.095 35 F CA 1.273 59.237 58.000 -0.061 0.000 1.249 35 F CB -0.765 38.168 39.000 -0.112 0.000 0.995 35 F HN 0.096 nan 8.300 nan 0.000 0.480 36 V N 0.630 120.454 119.914 -0.150 0.000 2.261 36 V HA -0.311 3.809 4.120 0.000 0.000 0.246 36 V C 2.422 178.537 176.094 0.035 0.000 1.047 36 V CA 2.480 64.684 62.300 -0.160 0.000 1.015 36 V CB -0.646 31.201 31.823 0.039 0.000 0.642 36 V HN 0.279 nan 8.190 nan 0.000 0.446 37 K N -0.537 119.886 120.400 0.038 0.000 2.137 37 K HA -0.054 4.266 4.320 0.000 0.000 0.202 37 K C 2.106 178.734 176.600 0.046 0.000 1.052 37 K CA 1.036 57.351 56.287 0.047 0.000 0.961 37 K CB -0.070 32.426 32.500 -0.006 0.000 0.741 37 K HN 0.527 nan 8.250 nan 0.000 0.452 38 E N -0.239 119.974 120.200 0.022 0.000 2.158 38 E HA -0.064 4.286 4.350 0.000 0.000 0.191 38 E C 1.164 177.778 176.600 0.024 0.000 0.982 38 E CA 1.140 57.559 56.400 0.032 0.000 0.823 38 E CB 0.352 30.078 29.700 0.045 0.000 0.766 38 E HN 0.217 nan 8.360 nan 0.000 0.468 39 T N -0.077 114.445 114.554 -0.053 0.000 3.174 39 T HA 0.047 4.397 4.350 0.000 0.000 0.252 39 T C 1.514 176.112 174.700 -0.170 0.000 0.984 39 T CA -0.308 61.743 62.100 -0.081 0.000 1.113 39 T CB -0.105 68.735 68.868 -0.045 0.000 1.088 39 T HN -0.077 nan 8.240 nan 0.000 0.442 40 L N 0.945 121.866 121.223 -0.503 0.000 1.988 40 L HA 0.229 4.569 4.340 0.000 0.000 0.207 40 L C 1.958 178.807 176.870 -0.034 0.000 1.071 40 L CA 1.812 56.288 54.840 -0.607 0.000 0.744 40 L CB -0.827 40.494 42.059 -1.230 0.000 0.893 40 L HN 0.180 nan 8.230 nan 0.000 0.433 41 F N -0.173 119.813 119.950 0.060 0.000 2.075 41 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 41 F C -0.222 175.740 175.800 0.270 0.000 1.113 41 F CA 1.934 60.099 58.000 0.274 0.000 1.218 41 F CB -1.961 37.140 39.000 0.167 0.000 0.984 41 F HN 0.165 nan 8.300 nan 0.000 0.472 42 P HA -0.247 nan 4.420 nan 0.000 0.216 42 P C 1.396 178.801 177.300 0.175 0.000 1.153 42 P CA 1.556 64.773 63.100 0.195 0.000 0.858 42 P CB -0.294 31.483 31.700 0.129 0.000 0.789 43 Y N -0.858 119.508 120.300 0.110 0.000 2.128 43 Y HA -0.253 4.298 4.550 0.001 0.000 0.284 43 Y C 2.219 178.205 175.900 0.143 0.000 1.154 43 Y CA 1.540 59.700 58.100 0.100 0.000 1.149 43 Y CB -0.942 37.563 38.460 0.076 0.000 0.976 43 Y HN -0.139 nan 8.280 nan 0.000 0.505 44 F N 0.849 120.918 119.950 0.197 0.000 2.113 44 F HA -0.163 4.364 4.527 0.000 0.000 0.297 44 F C 2.669 178.432 175.800 -0.062 0.000 1.103 44 F CA 2.302 60.300 58.000 -0.004 0.000 1.248 44 F CB -1.051 37.895 39.000 -0.089 0.000 0.999 44 F HN 0.163 nan 8.300 nan 0.000 0.475 45 T N -1.554 112.955 114.554 -0.076 0.000 2.821 45 T HA -0.164 4.186 4.350 0.000 0.000 0.267 45 T C 1.758 176.315 174.700 -0.238 0.000 1.046 45 T CA 1.414 63.393 62.100 -0.202 0.000 1.139 45 T CB -0.713 68.180 68.868 0.042 0.000 0.871 45 T HN 0.243 nan 8.240 nan 0.000 0.454 46 N N 1.355 119.946 118.700 -0.181 0.000 2.309 46 N HA 0.006 4.746 4.740 0.000 0.000 0.182 46 N C 1.739 177.093 175.510 -0.259 0.000 1.018 46 N CA 0.739 53.676 53.050 -0.188 0.000 0.876 46 N CB -0.130 38.265 38.487 -0.153 0.000 0.972 46 N HN 0.425 nan 8.380 nan 0.000 0.434 47 K N 0.558 120.740 120.400 -0.364 0.000 2.305 47 K HA 0.124 4.444 4.320 0.000 0.000 0.199 47 K C 1.913 178.314 176.600 -0.332 0.000 1.047 47 K CA 0.073 56.152 56.287 -0.345 0.000 0.976 47 K CB -0.156 32.121 32.500 -0.372 0.000 0.765 47 K HN -0.009 nan 8.250 nan 0.000 0.474 48 V N 2.107 121.752 119.914 -0.447 0.000 2.282 48 V HA -0.219 3.901 4.120 0.000 0.000 0.249 48 V C -0.897 175.057 176.094 -0.233 0.000 1.057 48 V CA 2.005 64.063 62.300 -0.403 0.000 1.032 48 V CB -1.319 30.226 31.823 -0.462 0.000 0.645 48 V HN 0.179 nan 8.190 nan 0.000 0.447 49 P HA -0.140 nan 4.420 nan 0.000 0.218 49 P C 1.599 178.833 177.300 -0.110 0.000 1.149 49 P CA 1.152 64.174 63.100 -0.130 0.000 0.817 49 P CB 0.008 31.641 31.700 -0.111 0.000 0.785 50 Q N -0.861 118.868 119.800 -0.119 0.000 2.083 50 Q HA -0.022 4.319 4.340 0.000 0.000 0.198 50 Q C 2.152 178.102 176.000 -0.084 0.000 0.969 50 Q CA 1.181 56.930 55.803 -0.091 0.000 0.838 50 Q CB -1.129 27.556 28.738 -0.088 0.000 0.900 50 Q HN 0.212 nan 8.270 nan 0.000 0.436 51 L N 0.096 121.257 121.223 -0.103 0.000 2.042 51 L HA -0.173 4.167 4.340 0.000 0.000 0.210 51 L C 2.236 179.064 176.870 -0.071 0.000 1.076 51 L CA 1.291 56.082 54.840 -0.082 0.000 0.749 51 L CB -0.974 41.030 42.059 -0.093 0.000 0.893 51 L HN 0.237 nan 8.230 nan 0.000 0.432 52 V N -3.036 116.829 119.914 -0.081 0.000 2.720 52 V HA -0.243 3.877 4.120 0.000 0.000 0.256 52 V C 2.119 178.181 176.094 -0.054 0.000 1.082 52 V CA 1.317 63.577 62.300 -0.066 0.000 1.101 52 V CB -0.771 31.006 31.823 -0.077 0.000 0.693 52 V HN 0.506 nan 8.190 nan 0.000 0.479 53 Q N 0.384 120.151 119.800 -0.054 0.000 2.124 53 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 53 Q C 1.393 177.370 176.000 -0.039 0.000 0.977 53 Q CA 1.431 57.208 55.803 -0.044 0.000 0.850 53 Q CB -0.146 28.567 28.738 -0.043 0.000 0.901 53 Q HN 0.660 nan 8.270 nan 0.000 0.429 54 Q N 2.228 122.002 119.800 -0.043 0.000 2.431 54 Q HA -0.042 4.298 4.340 0.000 0.000 0.234 54 Q C -0.922 175.052 176.000 -0.044 0.000 1.203 54 Q CA 0.184 55.963 55.803 -0.041 0.000 0.902 54 Q CB 0.092 28.803 28.738 -0.045 0.000 1.455 54 Q HN 0.231 nan 8.270 nan 0.000 0.515 55 D N 1.037 121.415 120.400 -0.036 0.000 2.501 55 D HA 0.070 4.710 4.640 0.000 0.000 0.226 55 D C -0.637 175.645 176.300 -0.031 0.000 1.198 55 D CA -0.314 53.666 54.000 -0.034 0.000 0.830 55 D CB 0.056 40.839 40.800 -0.029 0.000 1.014 55 D HN 0.231 nan 8.370 nan 0.000 0.496 56 T N 0.742 115.277 114.554 -0.031 0.000 2.851 56 T HA 0.469 4.819 4.350 0.000 0.000 0.298 56 T C 0.867 175.550 174.700 -0.029 0.000 0.977 56 T CA -0.407 61.678 62.100 -0.026 0.000 1.126 56 T CB 0.707 69.562 68.868 -0.022 0.000 0.916 56 T HN 0.441 nan 8.240 nan 0.000 0.529 57 R N 2.464 122.950 120.500 -0.024 0.000 2.494 57 R HA 0.063 4.403 4.340 0.000 0.000 0.291 57 R C 0.716 177.001 176.300 -0.024 0.000 0.953 57 R CA 0.359 56.444 56.100 -0.023 0.000 1.098 57 R CB -1.243 nan 30.300 nan 0.000 0.911 57 R HN 0.927 nan 8.270 nan 0.000 0.407 58 D N 0.046 120.428 120.400 -0.030 0.000 3.079 58 D HA -0.139 4.501 4.640 0.000 0.000 0.214 58 D C -0.488 175.792 176.300 -0.033 0.000 1.145 58 D CA 1.712 55.694 54.000 -0.029 0.000 0.958 58 D CB -1.622 39.167 40.800 -0.018 0.000 1.117 58 D HN 0.687 nan 8.370 nan 0.000 0.416 59 S N 0.722 116.397 115.700 -0.042 0.000 2.564 59 S HA 0.236 4.707 4.470 0.000 0.000 0.278 59 S C -1.207 173.344 174.600 -0.082 0.000 1.333 59 S CA -1.046 57.126 58.200 -0.047 0.000 1.048 59 S CB 1.631 64.800 63.200 -0.051 0.000 0.900 59 S HN -0.028 nan 8.310 nan 0.000 0.505 60 P HA -0.104 nan 4.420 nan 0.000 0.215 60 P C 1.387 178.459 177.300 -0.380 0.000 1.153 60 P CA 0.664 63.667 63.100 -0.162 0.000 0.853 60 P CB 0.021 31.701 31.700 -0.034 0.000 0.788 61 V N -0.338 119.335 119.914 -0.402 0.000 2.261 61 V HA -0.231 3.889 4.120 0.000 0.000 0.246 61 V C 2.635 178.593 176.094 -0.227 0.000 1.047 61 V CA 2.458 64.514 62.300 -0.408 0.000 1.015 61 V CB -1.537 30.150 31.823 -0.226 0.000 0.642 61 V HN 0.217 nan 8.190 nan 0.000 0.446 62 S N 0.266 115.877 115.700 -0.149 0.000 2.383 62 S HA -0.231 4.239 4.470 0.000 0.000 0.229 62 S C 1.906 176.441 174.600 -0.109 0.000 1.030 62 S CA 1.852 59.991 58.200 -0.100 0.000 1.002 62 S CB -0.501 62.656 63.200 -0.072 0.000 0.829 62 S HN 0.660 nan 8.310 nan 0.000 0.467 63 N N 1.365 119.988 118.700 -0.127 0.000 2.120 63 N HA -0.002 4.738 4.740 0.000 0.000 0.188 63 N C 1.741 177.160 175.510 -0.152 0.000 1.024 63 N CA 1.464 54.440 53.050 -0.122 0.000 0.852 63 N CB -0.496 37.927 38.487 -0.106 0.000 1.003 63 N HN 0.489 nan 8.380 nan 0.000 0.424 64 I N 0.878 121.335 120.570 -0.189 0.000 2.202 64 I HA -0.192 3.978 4.170 0.000 0.000 0.242 64 I C 2.052 178.061 176.117 -0.179 0.000 1.091 64 I CA 0.760 61.939 61.300 -0.201 0.000 1.368 64 I CB -0.239 37.626 38.000 -0.224 0.000 1.058 64 I HN 0.022 nan 8.210 nan 0.000 0.410 65 L N 0.558 121.736 121.223 -0.075 0.000 2.131 65 L HA -0.193 4.147 4.340 0.000 0.000 0.210 65 L C 2.775 179.667 176.870 0.036 0.000 1.092 65 L CA 1.573 56.468 54.840 0.091 0.000 0.759 65 L CB -0.718 41.384 42.059 0.071 0.000 0.903 65 L HN 0.375 nan 8.230 nan 0.000 0.435 66 S N -0.722 114.920 115.700 -0.097 0.000 2.419 66 S HA -0.240 4.230 4.470 0.000 0.000 0.233 66 S C 1.767 176.109 174.600 -0.430 0.000 1.016 66 S CA 0.868 58.962 58.200 -0.176 0.000 0.974 66 S CB -0.405 62.708 63.200 -0.144 0.000 0.786 66 S HN 0.516 nan 8.310 nan 0.000 0.492 67 Q N -0.223 119.321 119.800 -0.426 0.000 2.437 67 Q HA 0.097 4.437 4.340 0.000 0.000 0.210 67 Q C 1.035 176.731 176.000 -0.506 0.000 0.972 67 Q CA 0.834 56.306 55.803 -0.552 0.000 0.903 67 Q CB -0.387 28.137 28.738 -0.357 0.000 0.967 67 Q HN 0.633 nan 8.270 nan 0.000 0.486 68 F N -0.243 119.560 119.950 -0.245 0.000 2.456 68 F HA -0.046 4.481 4.527 0.000 0.000 0.298 68 F C 0.561 176.320 175.800 -0.068 0.000 1.104 68 F CA 0.773 58.718 58.000 -0.090 0.000 1.435 68 F CB 0.023 39.004 39.000 -0.032 0.000 1.078 68 F HN 0.198 nan 8.300 nan 0.000 0.546 69 H N -0.547 118.590 119.070 0.112 0.000 2.839 69 H HA -0.143 4.413 4.556 0.000 0.000 0.298 69 H C -0.252 175.082 175.328 0.009 0.000 1.224 69 H CA 0.703 56.774 56.048 0.037 0.000 1.144 69 H CB -2.218 27.552 29.762 0.013 0.000 1.372 69 H HN 0.242 nan 8.280 nan 0.000 0.408 70 I N 1.076 121.680 120.570 0.057 0.000 2.439 70 I HA 0.099 4.269 4.170 0.000 0.000 0.283 70 I C 0.846 176.960 176.117 -0.005 0.000 1.023 70 I CA -0.505 60.793 61.300 -0.004 0.000 1.100 70 I CB 1.637 39.590 38.000 -0.079 0.000 1.238 70 I HN -0.098 nan 8.210 nan 0.000 0.445 71 D N 2.793 123.192 120.400 -0.002 0.000 2.120 71 D HA -0.083 4.557 4.640 0.000 0.000 0.202 71 D C 0.925 177.215 176.300 -0.017 0.000 0.972 71 D CA 1.078 55.074 54.000 -0.006 0.000 0.837 71 D CB 0.030 40.830 40.800 -0.001 0.000 0.989 71 D HN 0.425 nan 8.370 nan 0.000 0.469 72 N N 1.902 120.589 118.700 -0.021 0.000 2.440 72 N HA -0.071 4.669 4.740 0.000 0.000 0.265 72 N C 0.790 176.280 175.510 -0.034 0.000 1.239 72 N CA 0.238 53.273 53.050 -0.025 0.000 0.909 72 N CB 0.813 39.286 38.487 -0.024 0.000 1.066 72 N HN 0.022 nan 8.380 nan 0.000 0.474 73 K N 2.893 123.273 120.400 -0.034 0.000 2.148 73 K HA -0.166 4.154 4.320 0.000 0.000 0.204 73 K C 1.835 178.406 176.600 -0.048 0.000 1.050 73 K CA 1.702 57.964 56.287 -0.042 0.000 0.942 73 K CB 0.073 32.549 32.500 -0.040 0.000 0.724 73 K HN 0.729 nan 8.250 nan 0.000 0.446 74 E N 1.717 121.893 120.200 -0.040 0.000 2.072 74 E HA -0.190 4.161 4.350 0.000 0.000 0.190 74 E C 1.825 178.402 176.600 -0.038 0.000 0.982 74 E CA 1.092 57.468 56.400 -0.040 0.000 0.803 74 E CB -0.611 29.070 29.700 -0.031 0.000 0.755 74 E HN 0.452 nan 8.360 nan 0.000 0.453 75 Q N -0.862 118.918 119.800 -0.034 0.000 2.124 75 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 75 Q C 2.348 178.327 176.000 -0.034 0.000 0.977 75 Q CA 1.367 57.153 55.803 -0.029 0.000 0.850 75 Q CB -0.157 28.561 28.738 -0.034 0.000 0.901 75 Q HN 0.470 nan 8.270 nan 0.000 0.429 76 L N 0.941 122.128 121.223 -0.061 0.000 2.056 76 L HA -0.201 4.140 4.340 0.000 0.000 0.207 76 L C 2.401 179.204 176.870 -0.112 0.000 1.078 76 L CA 1.904 56.685 54.840 -0.099 0.000 0.749 76 L CB -0.682 41.318 42.059 -0.098 0.000 0.901 76 L HN 0.206 nan 8.230 nan 0.000 0.433 77 Q N -0.595 119.148 119.800 -0.095 0.000 2.020 77 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 77 Q C 2.129 178.075 176.000 -0.089 0.000 0.982 77 Q CA 2.147 57.886 55.803 -0.107 0.000 0.838 77 Q CB -0.291 28.391 28.738 -0.093 0.000 0.899 77 Q HN 0.593 nan 8.270 nan 0.000 0.423 78 A N 0.044 122.832 122.820 -0.053 0.000 1.908 78 A HA -0.269 4.051 4.320 0.000 0.000 0.218 78 A C 1.837 179.406 177.584 -0.025 0.000 1.181 78 A CA 1.938 53.955 52.037 -0.034 0.000 0.627 78 A CB -1.069 17.922 19.000 -0.015 0.000 0.818 78 A HN 0.721 nan 8.150 nan 0.000 0.445 79 H N -0.208 118.788 119.070 -0.123 0.000 2.321 79 H HA -0.022 4.534 4.556 0.000 0.000 0.300 79 H C 1.728 176.954 175.328 -0.170 0.000 1.087 79 H CA 2.027 57.991 56.048 -0.140 0.000 1.319 79 H CB -0.232 29.423 29.762 -0.178 0.000 1.379 79 H HN 0.435 nan 8.280 nan 0.000 0.501 80 I N -0.086 120.332 120.570 -0.253 0.000 2.226 80 I HA -0.249 3.921 4.170 0.000 0.000 0.245 80 I C 2.107 178.164 176.117 -0.100 0.000 1.100 80 I CA 0.980 62.130 61.300 -0.250 0.000 1.374 80 I CB -0.187 37.683 38.000 -0.217 0.000 1.057 80 I HN 0.277 nan 8.210 nan 0.000 0.413 81 L N 0.175 121.345 121.223 -0.088 0.000 2.093 81 L HA -0.186 4.154 4.340 0.000 0.000 0.208 81 L C 2.588 179.435 176.870 -0.039 0.000 1.085 81 L CA 1.241 56.060 54.840 -0.035 0.000 0.755 81 L CB -0.590 41.441 42.059 -0.047 0.000 0.904 81 L HN 0.308 nan 8.230 nan 0.000 0.435 82 E N 0.847 120.995 120.200 -0.086 0.000 2.051 82 E HA -0.215 4.135 4.350 0.000 0.000 0.192 82 E C 2.390 178.931 176.600 -0.098 0.000 0.991 82 E CA 1.039 57.387 56.400 -0.086 0.000 0.799 82 E CB -0.005 29.638 29.700 -0.094 0.000 0.748 82 E HN 0.431 nan 8.360 nan 0.000 0.449 83 L N 0.420 121.541 121.223 -0.171 0.000 2.013 83 L HA -0.230 4.110 4.340 0.000 0.000 0.212 83 L C 2.597 179.464 176.870 -0.006 0.000 1.073 83 L CA 1.103 55.877 54.840 -0.110 0.000 0.753 83 L CB -0.495 41.485 42.059 -0.132 0.000 0.890 83 L HN 0.129 nan 8.230 nan 0.000 0.432 84 V N -0.117 119.826 119.914 0.049 0.000 2.307 84 V HA -0.256 3.865 4.120 0.000 0.000 0.245 84 V C 2.713 178.820 176.094 0.021 0.000 1.045 84 V CA 1.789 64.159 62.300 0.117 0.000 1.024 84 V CB -0.902 31.080 31.823 0.265 0.000 0.651 84 V HN 0.482 nan 8.190 nan 0.000 0.449 85 A N -0.305 122.518 122.820 0.006 0.000 1.969 85 A HA -0.180 4.140 4.320 0.000 0.000 0.218 85 A C 2.147 179.712 177.584 -0.032 0.000 1.169 85 A CA 1.583 53.608 52.037 -0.021 0.000 0.635 85 A CB -0.334 18.656 19.000 -0.015 0.000 0.810 85 A HN 0.562 nan 8.150 nan 0.000 0.445 86 K N -0.860 119.523 120.400 -0.027 0.000 2.404 86 K HA 0.052 4.372 4.320 0.000 0.000 0.194 86 K C -0.102 176.486 176.600 -0.020 0.000 1.023 86 K CA 0.461 56.734 56.287 -0.023 0.000 1.094 86 K CB 0.174 32.663 32.500 -0.018 0.000 0.841 86 K HN 0.368 nan 8.250 nan 0.000 0.523 87 D N 1.046 121.430 120.400 -0.026 0.000 2.699 87 D HA -0.147 4.494 4.640 0.000 0.000 0.239 87 D C -1.103 175.204 176.300 0.011 0.000 1.136 87 D CA 0.285 54.273 54.000 -0.021 0.000 0.668 87 D CB -1.069 39.705 40.800 -0.043 0.000 1.060 87 D HN -0.122 nan 8.370 nan 0.000 0.429 88 V N 2.000 121.925 119.914 0.019 0.000 2.389 88 V HA 0.087 4.207 4.120 0.000 0.000 0.264 88 V C 1.006 177.133 176.094 0.055 0.000 1.049 88 V CA -0.203 62.116 62.300 0.031 0.000 0.932 88 V CB 1.021 32.856 31.823 0.020 0.000 1.011 88 V HN 0.264 nan 8.190 nan 0.000 0.475 89 K N 3.672 124.106 120.400 0.057 0.000 2.336 89 K HA 0.285 4.605 4.320 0.000 0.000 0.290 89 K C -0.522 176.118 176.600 0.068 0.000 1.067 89 K CA -0.218 56.109 56.287 0.066 0.000 0.962 89 K CB 0.653 33.190 32.500 0.061 0.000 1.008 89 K HN 0.573 nan 8.250 nan 0.000 0.467 90 D N 4.400 124.846 120.400 0.077 0.000 2.649 90 D HA 0.173 4.813 4.640 0.000 0.000 0.249 90 D C -1.749 174.578 176.300 0.045 0.000 1.112 90 D CA -2.371 51.680 54.000 0.084 0.000 0.850 90 D CB 2.185 43.080 40.800 0.157 0.000 1.399 90 D HN 0.315 nan 8.370 nan 0.000 0.503 91 P HA -0.059 nan 4.420 nan 0.000 0.221 91 P C 1.600 178.854 177.300 -0.077 0.000 1.150 91 P CA 0.335 63.423 63.100 -0.020 0.000 0.800 91 P CB 0.768 32.456 31.700 -0.019 0.000 0.787 92 I N -0.638 119.839 120.570 -0.154 0.000 2.406 92 I HA -0.114 4.056 4.170 0.000 0.000 0.249 92 I C 2.458 178.441 176.117 -0.223 0.000 1.122 92 I CA 0.632 61.720 61.300 -0.354 0.000 1.431 92 I CB -1.705 35.814 38.000 -0.801 0.000 1.087 92 I HN -0.046 nan 8.210 nan 0.000 0.424 93 L N 1.436 122.674 121.223 0.025 0.000 2.017 93 L HA -0.172 4.168 4.340 0.000 0.000 0.208 93 L C 2.435 179.255 176.870 -0.085 0.000 1.073 93 L CA 1.941 56.884 54.840 0.172 0.000 0.745 93 L CB -0.671 41.511 42.059 0.206 0.000 0.894 93 L HN 0.097 nan 8.230 nan 0.000 0.432 94 K N -0.952 119.401 120.400 -0.079 0.000 2.097 94 K HA -0.236 4.084 4.320 0.000 0.000 0.206 94 K C 2.124 178.651 176.600 -0.122 0.000 1.049 94 K CA 1.661 57.881 56.287 -0.112 0.000 0.933 94 K CB -0.195 32.293 32.500 -0.019 0.000 0.717 94 K HN 0.517 nan 8.250 nan 0.000 0.442 95 Q N 0.891 120.637 119.800 -0.089 0.000 2.079 95 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 95 Q C 2.125 178.092 176.000 -0.055 0.000 0.974 95 Q CA 1.041 56.806 55.803 -0.063 0.000 0.840 95 Q CB 0.008 28.698 28.738 -0.080 0.000 0.898 95 Q HN 0.184 nan 8.270 nan 0.000 0.430 96 L N 0.852 122.032 121.223 -0.071 0.000 2.027 96 L HA -0.187 4.153 4.340 0.000 0.000 0.206 96 L C 2.194 178.997 176.870 -0.110 0.000 1.074 96 L CA 1.868 56.712 54.840 0.006 0.000 0.745 96 L CB -0.442 41.721 42.059 0.173 0.000 0.898 96 L HN 0.272 nan 8.230 nan 0.000 0.433 97 Q N -0.844 118.634 119.800 -0.535 0.000 2.084 97 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 97 Q C 2.100 177.547 176.000 -0.920 0.000 0.978 97 Q CA 1.468 56.490 55.803 -1.301 0.000 0.844 97 Q CB -0.633 26.997 28.738 -1.846 0.000 0.898 97 Q HN 0.694 nan 8.270 nan 0.000 0.426 98 G N -0.052 108.537 108.800 -0.350 0.000 2.440 98 G HA2 -0.313 3.648 3.960 0.000 0.000 0.218 98 G HA3 -0.313 3.648 3.960 0.000 0.000 0.218 98 G C 1.180 176.130 174.900 0.082 0.000 1.154 98 G CA 0.885 45.992 45.100 0.011 0.000 0.767 98 G HN 0.390 nan 8.290 nan 0.000 0.552 99 Y N 0.897 121.165 120.300 -0.054 0.000 2.163 99 Y HA -0.088 4.462 4.550 0.001 0.000 0.288 99 Y C 2.859 178.790 175.900 0.051 0.000 1.136 99 Y CA 1.666 59.771 58.100 0.008 0.000 1.147 99 Y CB -0.177 38.277 38.460 -0.010 0.000 0.987 99 Y HN 0.038 nan 8.280 nan 0.000 0.509 100 V N -0.749 119.265 119.914 0.168 0.000 2.307 100 V HA -0.286 3.835 4.120 0.000 0.000 0.245 100 V C 2.132 178.347 176.094 0.201 0.000 1.045 100 V CA 1.808 64.216 62.300 0.180 0.000 1.024 100 V CB -0.820 31.128 31.823 0.207 0.000 0.651 100 V HN 0.550 nan 8.190 nan 0.000 0.449 101 W N 0.290 121.626 121.300 0.059 0.000 2.358 101 W HA -0.119 4.542 4.660 0.001 0.000 0.303 101 W C 2.753 179.184 176.519 -0.147 0.000 1.208 101 W CA 1.429 58.686 57.345 -0.146 0.000 1.274 101 W CB -1.482 27.888 29.460 -0.150 0.000 1.138 101 W HN 0.318 nan 8.180 nan 0.000 0.515 102 A N -0.169 122.763 122.820 0.187 0.000 1.883 102 A HA -0.282 4.038 4.320 0.000 0.000 0.217 102 A C 1.852 179.411 177.584 -0.041 0.000 1.186 102 A CA 2.329 54.418 52.037 0.086 0.000 0.624 102 A CB -1.362 17.653 19.000 0.025 0.000 0.822 102 A HN 0.408 nan 8.150 nan 0.000 0.444 103 H N -0.503 118.469 119.070 -0.163 0.000 2.357 103 H HA 0.010 4.567 4.556 0.001 0.000 0.301 103 H C 2.155 177.427 175.328 -0.092 0.000 1.082 103 H CA 1.831 57.785 56.048 -0.157 0.000 1.342 103 H CB -0.595 29.051 29.762 -0.193 0.000 1.389 103 H HN 0.333 nan 8.280 nan 0.000 0.511 104 G N -0.774 107.926 108.800 -0.168 0.000 2.421 104 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 104 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 104 G C 1.226 175.883 174.900 -0.404 0.000 1.171 104 G CA 1.003 45.916 45.100 -0.313 0.000 0.775 104 G HN 0.405 nan 8.290 nan 0.000 0.543 105 Y N 1.085 121.142 120.300 -0.406 0.000 2.097 105 Y HA -0.066 4.485 4.550 0.001 0.000 0.282 105 Y C 2.906 178.366 175.900 -0.733 0.000 1.152 105 Y CA 1.546 59.283 58.100 -0.606 0.000 1.136 105 Y CB -0.606 37.338 38.460 -0.860 0.000 0.975 105 Y HN 0.315 nan 8.280 nan 0.000 0.498 106 E N -0.538 119.345 120.200 -0.528 0.000 2.110 106 E HA -0.160 4.191 4.350 0.000 0.000 0.193 106 E C 2.004 178.523 176.600 -0.135 0.000 0.988 106 E CA 1.554 57.790 56.400 -0.273 0.000 0.804 106 E CB -0.274 29.342 29.700 -0.140 0.000 0.745 106 E HN 0.433 nan 8.360 nan 0.000 0.458 107 S N -0.641 114.898 115.700 -0.269 0.000 2.631 107 S HA 0.187 4.657 4.470 0.000 0.000 0.217 107 S C 1.456 175.991 174.600 -0.109 0.000 0.958 107 S CA 0.198 58.271 58.200 -0.212 0.000 0.920 107 S CB 0.393 63.347 63.200 -0.410 0.000 0.776 107 S HN 0.363 nan 8.310 nan 0.000 0.517 108 G N 1.225 109.978 108.800 -0.078 0.000 2.176 108 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 108 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 108 G C 0.520 175.403 174.900 -0.028 0.000 1.024 108 G CA 0.525 45.619 45.100 -0.010 0.000 0.755 108 G HN 0.592 nan 8.290 nan 0.000 0.507 109 Q N -0.814 118.933 119.800 -0.089 0.000 2.376 109 Q HA 0.334 4.674 4.340 0.000 0.000 0.206 109 Q C 1.439 177.346 176.000 -0.154 0.000 0.921 109 Q CA 1.212 56.980 55.803 -0.059 0.000 0.911 109 Q CB 0.451 29.210 28.738 0.035 0.000 1.032 109 Q HN 0.924 nan 8.270 nan 0.000 0.510 110 I N -2.513 117.895 120.570 -0.271 0.000 2.865 110 I HA 0.569 4.739 4.170 0.000 0.000 0.302 110 I C -1.244 174.867 176.117 -0.011 0.000 1.140 110 I CA -1.357 59.781 61.300 -0.269 0.000 1.021 110 I CB 2.096 39.698 38.000 -0.665 0.000 1.233 110 I HN -0.332 nan 8.210 nan 0.000 0.427 111 K N 3.064 123.519 120.400 0.092 0.000 2.482 111 K HA 0.620 4.940 4.320 0.000 0.000 0.251 111 K C -1.088 175.516 176.600 0.008 0.000 0.936 111 K CA -0.686 55.684 56.287 0.139 0.000 0.791 111 K CB 2.513 35.035 32.500 0.035 0.000 1.213 111 K HN 0.872 nan 8.250 nan 0.000 0.428 112 A N 4.484 127.267 122.820 -0.061 0.000 2.396 112 A HA 0.323 4.643 4.320 0.000 0.000 0.279 112 A C -2.086 175.155 177.584 -0.573 0.000 1.165 112 A CA -1.106 50.621 52.037 -0.518 0.000 0.824 112 A CB -0.419 18.330 19.000 -0.418 0.000 1.100 112 A HN 0.272 nan 8.150 nan 0.000 0.516 113 P HA 0.284 nan 4.420 nan 0.000 0.280 113 P C -0.683 176.306 177.300 -0.517 0.000 1.300 113 P CA 0.078 62.857 63.100 -0.534 0.000 0.785 113 P CB 1.024 32.418 31.700 -0.510 0.000 0.874 114 V N 5.946 125.649 119.914 -0.352 0.000 2.513 114 V HA 0.247 4.367 4.120 0.000 0.000 0.299 114 V C 0.058 176.025 176.094 -0.212 0.000 1.035 114 V CA -0.791 61.353 62.300 -0.260 0.000 0.889 114 V CB 0.781 32.564 31.823 -0.067 0.000 0.988 114 V HN 0.359 nan 8.190 nan 0.000 0.440 115 Y N 2.315 122.561 120.300 -0.090 0.000 2.702 115 Y HA 0.165 4.715 4.550 -0.001 0.000 0.336 115 Y C 1.583 177.435 175.900 -0.080 0.000 1.235 115 Y CA 0.683 58.718 58.100 -0.108 0.000 1.492 115 Y CB 0.383 38.740 38.460 -0.172 0.000 1.308 115 Y HN 0.769 nan 8.280 nan 0.000 0.589 116 A N 2.352 125.229 122.820 0.095 0.000 1.917 116 A HA -0.250 4.070 4.320 0.000 0.000 0.219 116 A C 2.011 179.618 177.584 0.038 0.000 1.182 116 A CA 2.016 54.076 52.037 0.038 0.000 0.633 116 A CB -0.709 18.303 19.000 0.020 0.000 0.819 116 A HN 0.928 nan 8.150 nan 0.000 0.448 117 D N -0.087 120.329 120.400 0.026 0.000 2.219 117 D HA 0.005 4.645 4.640 0.000 0.000 0.205 117 D C 1.844 178.203 176.300 0.099 0.000 0.970 117 D CA 1.232 55.246 54.000 0.023 0.000 0.851 117 D CB -0.300 40.466 40.800 -0.057 0.000 0.943 117 D HN 0.404 nan 8.370 nan 0.000 0.488 118 A N 1.268 124.136 122.820 0.081 0.000 1.897 118 A HA 0.010 4.330 4.320 0.000 0.000 0.215 118 A C 2.492 180.211 177.584 0.224 0.000 1.181 118 A CA 0.579 52.750 52.037 0.224 0.000 0.620 118 A CB -0.637 18.475 19.000 0.187 0.000 0.821 118 A HN 0.212 nan 8.150 nan 0.000 0.443 119 I N 0.143 120.781 120.570 0.113 0.000 2.163 119 I HA -0.267 3.903 4.170 0.000 0.000 0.243 119 I C 1.865 177.964 176.117 -0.029 0.000 1.085 119 I CA 1.638 62.952 61.300 0.024 0.000 1.347 119 I CB -0.502 37.489 38.000 -0.015 0.000 1.044 119 I HN 0.237 nan 8.210 nan 0.000 0.408 120 D N 0.526 120.932 120.400 0.011 0.000 2.144 120 D HA -0.218 4.422 4.640 0.000 0.000 0.199 120 D C 1.903 178.210 176.300 0.010 0.000 0.984 120 D CA 1.261 55.254 54.000 -0.012 0.000 0.834 120 D CB -0.406 40.405 40.800 0.017 0.000 0.955 120 D HN 0.292 nan 8.370 nan 0.000 0.465 121 F N 1.132 121.051 119.950 -0.051 0.000 2.075 121 F HA -0.125 4.403 4.527 0.003 0.000 0.297 121 F C 2.162 177.872 175.800 -0.151 0.000 1.113 121 F CA 1.207 59.154 58.000 -0.088 0.000 1.218 121 F CB -0.188 38.818 39.000 0.010 0.000 0.984 121 F HN -0.141 nan 8.300 nan 0.000 0.472 122 I N 0.425 121.004 120.570 0.014 0.000 2.286 122 I HA -0.308 3.862 4.170 0.000 0.000 0.248 122 I C 2.210 178.169 176.117 -0.263 0.000 1.115 122 I CA 1.465 62.682 61.300 -0.139 0.000 1.392 122 I CB -0.485 37.483 38.000 -0.053 0.000 1.065 122 I HN 0.119 nan 8.210 nan 0.000 0.418 123 K N 0.617 120.807 120.400 -0.350 0.000 2.288 123 K HA -0.139 4.182 4.320 0.000 0.000 0.201 123 K C 2.128 178.605 176.600 -0.204 0.000 1.048 123 K CA 1.055 57.060 56.287 -0.470 0.000 0.956 123 K CB -0.014 32.147 32.500 -0.565 0.000 0.746 123 K HN 0.473 nan 8.250 nan 0.000 0.461 124 R N 0.015 120.382 120.500 -0.220 0.000 2.146 124 R HA 0.118 4.458 4.340 0.000 0.000 0.206 124 R C 0.301 176.476 176.300 -0.207 0.000 1.049 124 R CA -0.086 55.908 56.100 -0.176 0.000 1.029 124 R CB 0.064 30.266 30.300 -0.163 0.000 0.949 124 R HN -0.228 nan 8.270 nan 0.000 0.471 125 K N 1.931 122.111 120.400 -0.367 0.000 2.382 125 K HA 0.070 4.390 4.320 0.000 0.000 0.275 125 K C 0.539 177.043 176.600 -0.160 0.000 1.009 125 K CA -0.046 56.032 56.287 -0.348 0.000 0.970 125 K CB 0.898 32.969 32.500 -0.714 0.000 0.934 125 K HN 0.034 nan 8.250 nan 0.000 0.479 126 K N 1.718 122.084 120.400 -0.057 0.000 2.057 126 K HA -0.055 4.265 4.320 0.000 0.000 0.206 126 K C 0.421 177.005 176.600 -0.028 0.000 1.050 126 K CA 1.277 57.550 56.287 -0.024 0.000 0.935 126 K CB 0.213 32.720 32.500 0.012 0.000 0.715 126 K HN 0.352 nan 8.250 nan 0.000 0.439 127 R N 0.966 121.479 120.500 0.022 0.000 2.412 127 R HA 0.346 4.686 4.340 0.000 0.000 0.304 127 R C -1.059 175.262 176.300 0.035 0.000 1.066 127 R CA -0.393 55.721 56.100 0.023 0.000 0.923 127 R CB 1.543 31.950 30.300 0.178 0.000 1.156 127 R HN -0.186 nan 8.270 nan 0.000 0.513 128 V N 4.740 124.520 119.914 -0.224 0.000 2.448 128 V HA 0.560 4.680 4.120 0.000 0.000 0.295 128 V C -0.629 175.166 176.094 -0.498 0.000 1.025 128 V CA -0.645 61.553 62.300 -0.169 0.000 0.859 128 V CB 1.535 33.253 31.823 -0.174 0.000 0.988 128 V HN 0.449 nan 8.190 nan 0.000 0.431 129 F N 4.430 124.397 119.950 0.027 0.000 2.546 129 F HA 0.663 5.191 4.527 0.001 0.000 0.320 129 F C -0.149 175.697 175.800 0.077 0.000 1.076 129 F CA -0.870 57.140 58.000 0.017 0.000 0.928 129 F CB 1.921 41.050 39.000 0.216 0.000 1.189 129 F HN 0.173 nan 8.300 nan 0.000 0.465 130 I N 2.712 123.389 120.570 0.179 0.000 2.441 130 I HA 0.257 4.427 4.170 0.000 0.000 0.295 130 I C -1.270 175.156 176.117 0.516 0.000 0.994 130 I CA -0.970 60.495 61.300 0.276 0.000 1.144 130 I CB 1.475 39.575 38.000 0.167 0.000 1.314 130 I HN 0.497 nan 8.210 nan 0.000 0.445 131 Y N 4.989 125.512 120.300 0.371 0.000 2.327 131 Y HA 0.569 5.119 4.550 -0.000 0.000 0.325 131 Y C -0.473 175.608 175.900 0.302 0.000 0.999 131 Y CA -0.811 57.489 58.100 0.333 0.000 1.195 131 Y CB 1.529 40.123 38.460 0.222 0.000 1.132 131 Y HN 0.630 nan 8.280 nan 0.000 0.455 132 S N 2.108 117.920 115.700 0.187 0.000 2.627 132 S HA 0.472 4.942 4.470 0.000 0.000 0.283 132 S C 0.548 175.140 174.600 -0.013 0.000 1.127 132 S CA -0.004 58.233 58.200 0.062 0.000 0.863 132 S CB 1.214 64.526 63.200 0.186 0.000 1.121 132 S HN 0.695 nan 8.310 nan 0.000 0.479 133 S N 1.537 117.231 115.700 -0.011 0.000 2.428 133 S HA 0.179 4.649 4.470 0.000 0.000 0.230 133 S C 1.121 175.765 174.600 0.073 0.000 1.014 133 S CA 0.407 58.616 58.200 0.014 0.000 0.957 133 S CB -0.957 62.255 63.200 0.020 0.000 0.784 133 S HN 1.016 nan 8.310 nan 0.000 0.499 134 G N 2.260 111.119 108.800 0.097 0.000 2.491 134 G HA2 0.413 4.373 3.960 0.000 0.000 0.242 134 G HA3 0.413 4.373 3.960 0.000 0.000 0.242 134 G C 0.088 175.065 174.900 0.129 0.000 1.266 134 G CA -0.047 45.122 45.100 0.115 0.000 0.844 134 G HN 0.585 nan 8.290 nan 0.000 0.571 135 S N 0.717 116.488 115.700 0.119 0.000 2.576 135 S HA 0.017 4.487 4.470 0.000 0.000 0.272 135 S C 1.562 176.227 174.600 0.109 0.000 1.352 135 S CA -0.270 57.997 58.200 0.111 0.000 1.021 135 S CB 1.388 64.641 63.200 0.089 0.000 0.887 135 S HN 0.441 nan 8.310 nan 0.000 0.542 136 V N 1.651 121.621 119.914 0.094 0.000 2.324 136 V HA -0.204 3.916 4.120 0.000 0.000 0.250 136 V C 2.971 179.029 176.094 -0.060 0.000 1.060 136 V CA 2.425 64.747 62.300 0.037 0.000 1.042 136 V CB -1.328 30.507 31.823 0.020 0.000 0.650 136 V HN 0.980 nan 8.190 nan 0.000 0.450 137 K N 0.009 120.397 120.400 -0.020 0.000 2.032 137 K HA -0.207 4.113 4.320 0.000 0.000 0.209 137 K C 2.250 178.858 176.600 0.015 0.000 1.048 137 K CA 1.748 58.024 56.287 -0.017 0.000 0.927 137 K CB -0.988 31.525 32.500 0.021 0.000 0.712 137 K HN 0.647 nan 8.250 nan 0.000 0.441 138 A N 0.458 123.315 122.820 0.062 0.000 1.933 138 A HA -0.190 4.131 4.320 0.000 0.000 0.218 138 A C 2.331 179.955 177.584 0.066 0.000 1.175 138 A CA 1.983 54.077 52.037 0.094 0.000 0.628 138 A CB -0.579 18.496 19.000 0.126 0.000 0.814 138 A HN 0.741 nan 8.150 nan 0.000 0.444 139 Q N -0.317 119.537 119.800 0.089 0.000 2.046 139 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 139 Q C 2.040 178.153 176.000 0.187 0.000 0.975 139 Q CA 1.680 57.598 55.803 0.192 0.000 0.836 139 Q CB -0.224 28.734 28.738 0.366 0.000 0.896 139 Q HN 0.625 nan 8.270 nan 0.000 0.428 140 K N 0.328 120.691 120.400 -0.061 0.000 2.152 140 K HA -0.167 4.153 4.320 0.000 0.000 0.206 140 K C 2.000 178.597 176.600 -0.005 0.000 1.048 140 K CA 0.810 57.016 56.287 -0.135 0.000 0.933 140 K CB -0.115 32.174 32.500 -0.352 0.000 0.721 140 K HN 0.071 nan 8.250 nan 0.000 0.447 141 L N 1.334 122.553 121.223 -0.007 0.000 2.044 141 L HA -0.093 4.247 4.340 0.000 0.000 0.205 141 L C 2.009 178.758 176.870 -0.201 0.000 1.075 141 L CA 1.270 56.106 54.840 -0.006 0.000 0.747 141 L CB -0.457 41.628 42.059 0.043 0.000 0.903 141 L HN 0.147 nan 8.230 nan 0.000 0.435 142 L N -1.451 119.616 121.223 -0.260 0.000 1.989 142 L HA -0.259 4.081 4.340 0.000 0.000 0.211 142 L C 2.163 178.760 176.870 -0.456 0.000 1.071 142 L CA 1.734 56.291 54.840 -0.471 0.000 0.749 142 L CB -0.344 41.446 42.059 -0.449 0.000 0.890 142 L HN 0.220 nan 8.230 nan 0.000 0.431 143 F N -0.128 119.780 119.950 -0.071 0.000 2.699 143 F HA 0.046 4.574 4.527 0.001 0.000 0.298 143 F C 2.272 178.013 175.800 -0.099 0.000 1.154 143 F CA 0.790 58.768 58.000 -0.036 0.000 1.457 143 F CB -0.755 38.297 39.000 0.086 0.000 1.106 143 F HN 0.119 nan 8.300 nan 0.000 0.585 144 G N -1.899 106.870 108.800 -0.053 0.000 2.623 144 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 144 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 144 G C 0.067 174.558 174.900 -0.680 0.000 1.138 144 G CA 0.301 45.201 45.100 -0.333 0.000 0.794 144 G HN 0.403 nan 8.290 nan 0.000 0.535 145 Y N 0.209 120.370 120.300 -0.231 0.000 2.501 145 Y HA 0.413 4.964 4.550 0.002 0.000 0.331 145 Y C -0.175 175.609 175.900 -0.194 0.000 0.950 145 Y CA -0.956 57.018 58.100 -0.211 0.000 1.120 145 Y CB 0.855 39.141 38.460 -0.290 0.000 1.154 145 Y HN -0.172 nan 8.280 nan 0.000 0.630 146 V N 1.493 121.371 119.914 -0.061 0.000 2.583 146 V HA 0.068 4.188 4.120 0.000 0.000 0.287 146 V C 0.426 176.491 176.094 -0.049 0.000 1.051 146 V CA -0.597 61.655 62.300 -0.080 0.000 1.010 146 V CB 1.489 33.291 31.823 -0.036 0.000 0.988 146 V HN 0.527 nan 8.190 nan 0.000 0.478 147 Q N 2.978 122.726 119.800 -0.087 0.000 2.300 147 Q HA -0.006 4.335 4.340 0.000 0.000 0.280 147 Q C -0.185 175.786 176.000 -0.049 0.000 1.033 147 Q CA -0.213 55.552 55.803 -0.065 0.000 0.903 147 Q CB 0.522 29.192 28.738 -0.114 0.000 1.195 147 Q HN 0.775 nan 8.270 nan 0.000 0.386 148 D N 5.453 125.842 120.400 -0.019 0.000 2.325 148 D HA 0.120 4.760 4.640 0.000 0.000 0.251 148 D C -1.915 174.371 176.300 -0.023 0.000 1.196 148 D CA -2.252 51.743 54.000 -0.010 0.000 0.866 148 D CB 1.483 42.294 40.800 0.020 0.000 1.101 148 D HN 0.392 nan 8.370 nan 0.000 0.476 149 P HA -0.087 nan 4.420 nan 0.000 0.220 149 P C 0.764 178.052 177.300 -0.021 0.000 1.148 149 P CA 0.759 63.843 63.100 -0.027 0.000 0.803 149 P CB 0.301 31.989 31.700 -0.020 0.000 0.782 150 N N -0.377 118.316 118.700 -0.010 0.000 2.396 150 N HA 0.027 4.767 4.740 0.000 0.000 0.180 150 N C 0.653 176.156 175.510 -0.011 0.000 1.028 150 N CA 0.983 54.031 53.050 -0.003 0.000 0.893 150 N CB 0.046 38.540 38.487 0.012 0.000 0.967 150 N HN 0.077 nan 8.380 nan 0.000 0.440 151 A N 0.361 123.169 122.820 -0.020 0.000 3.277 151 A HA 0.401 4.721 4.320 0.000 0.000 0.281 151 A C -2.116 175.420 177.584 -0.080 0.000 1.179 151 A CA -0.766 51.224 52.037 -0.077 0.000 0.879 151 A CB 0.752 19.765 19.000 0.022 0.000 1.374 151 A HN -0.170 nan 8.150 nan 0.000 0.590 152 P HA -0.231 nan 4.420 nan 0.000 0.216 152 P C 1.669 178.944 177.300 -0.043 0.000 1.157 152 P CA 2.451 65.517 63.100 -0.056 0.000 0.880 152 P CB 0.342 32.007 31.700 -0.059 0.000 0.791 153 A N -2.413 120.354 122.820 -0.088 0.000 2.206 153 A HA -0.044 4.276 4.320 0.000 0.000 0.211 153 A C 0.962 178.571 177.584 0.042 0.000 1.158 153 A CA 0.548 52.558 52.037 -0.045 0.000 0.761 153 A CB -1.192 17.767 19.000 -0.069 0.000 0.801 153 A HN 0.288 nan 8.150 nan 0.000 0.473 154 H N -0.323 118.754 119.070 0.011 0.000 2.417 154 H HA 0.186 4.742 4.556 -0.001 0.000 0.325 154 H C -0.405 174.935 175.328 0.020 0.000 1.549 154 H CA -1.279 54.777 56.048 0.014 0.000 1.476 154 H CB 0.316 30.084 29.762 0.010 0.000 1.732 154 H HN 0.211 nan 8.280 nan 0.000 0.695 155 D N 0.851 121.345 120.400 0.156 0.000 2.548 155 D HA -0.052 4.588 4.640 0.000 0.000 0.231 155 D C 0.226 176.576 176.300 0.083 0.000 1.142 155 D CA 0.201 54.257 54.000 0.093 0.000 0.866 155 D CB 0.544 41.375 40.800 0.052 0.000 1.190 155 D HN 0.452 nan 8.370 nan 0.000 0.469 156 S N 1.325 117.074 115.700 0.082 0.000 2.634 156 S HA 0.479 4.950 4.470 0.000 0.000 0.261 156 S C 0.230 174.837 174.600 0.013 0.000 1.271 156 S CA -0.838 57.398 58.200 0.059 0.000 0.985 156 S CB 0.738 64.008 63.200 0.117 0.000 0.968 156 S HN 0.367 nan 8.310 nan 0.000 0.568 157 L N 0.706 121.924 121.223 -0.010 0.000 2.334 157 L HA 0.509 4.849 4.340 0.000 0.000 0.273 157 L C -0.579 176.261 176.870 -0.049 0.000 1.013 157 L CA -0.857 53.974 54.840 -0.015 0.000 0.816 157 L CB 1.485 43.546 42.059 0.005 0.000 1.278 157 L HN 0.669 nan 8.230 nan 0.000 0.431 158 D N 2.375 122.750 120.400 -0.042 0.000 2.373 158 D HA 0.263 4.903 4.640 0.000 0.000 0.227 158 D C 0.274 176.628 176.300 0.090 0.000 1.091 158 D CA -0.096 53.868 54.000 -0.060 0.000 0.840 158 D CB 1.344 42.072 40.800 -0.121 0.000 1.060 158 D HN 0.403 nan 8.370 nan 0.000 0.502 159 L N 3.470 124.780 121.223 0.146 0.000 2.607 159 L HA 0.099 4.440 4.340 0.000 0.000 0.228 159 L C 1.651 178.652 176.870 0.218 0.000 1.123 159 L CA -0.143 54.854 54.840 0.263 0.000 0.890 159 L CB -0.004 42.184 42.059 0.215 0.000 1.103 159 L HN 0.362 nan 8.230 nan 0.000 0.468 160 N N -0.295 118.487 118.700 0.137 0.000 2.205 160 N HA -0.202 4.538 4.740 0.000 0.000 0.186 160 N C 1.941 177.456 175.510 0.008 0.000 1.015 160 N CA 1.378 54.500 53.050 0.120 0.000 0.862 160 N CB -0.037 38.514 38.487 0.106 0.000 0.986 160 N HN 0.129 nan 8.380 nan 0.000 0.429 161 S N -0.289 115.356 115.700 -0.092 0.000 2.469 161 S HA -0.091 4.379 4.470 0.000 0.000 0.238 161 S C 1.084 175.412 174.600 -0.453 0.000 0.998 161 S CA 0.847 58.866 58.200 -0.302 0.000 0.957 161 S CB -0.127 62.798 63.200 -0.458 0.000 0.764 161 S HN 0.391 nan 8.310 nan 0.000 0.514 162 Y N 0.180 120.408 120.300 -0.120 0.000 2.444 162 Y HA 0.445 4.994 4.550 -0.003 0.000 0.249 162 Y C 0.331 176.078 175.900 -0.255 0.000 1.134 162 Y CA -0.724 57.277 58.100 -0.165 0.000 1.261 162 Y CB 0.412 38.785 38.460 -0.144 0.000 1.143 162 Y HN 0.175 nan 8.280 nan 0.000 0.523 163 I N 1.461 121.923 120.570 -0.180 0.000 2.353 163 I HA 0.056 4.226 4.170 0.000 0.000 0.293 163 I C 0.477 176.297 176.117 -0.495 0.000 0.992 163 I CA -0.226 60.814 61.300 -0.434 0.000 1.268 163 I CB 1.216 38.827 38.000 -0.649 0.000 1.387 163 I HN 0.274 nan 8.210 nan 0.000 0.478 164 D N 4.190 124.163 120.400 -0.711 0.000 2.333 164 D HA 0.176 4.816 4.640 0.000 0.000 0.208 164 D C 0.923 176.800 176.300 -0.705 0.000 0.984 164 D CA 0.563 54.109 54.000 -0.757 0.000 0.873 164 D CB 1.314 41.523 40.800 -0.985 0.000 0.935 164 D HN 0.754 nan 8.370 nan 0.000 0.521 165 G N -0.355 107.946 108.800 -0.831 0.000 2.489 165 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 165 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 165 G C -2.188 172.330 174.900 -0.636 0.000 1.487 165 G CA -0.841 44.034 45.100 -0.375 0.000 0.795 165 G HN -0.047 nan 8.290 nan 0.000 0.513 166 Y N -0.703 119.365 120.300 -0.387 0.000 2.406 166 Y HA 0.754 5.304 4.550 0.001 0.000 0.340 166 Y C -0.689 174.890 175.900 -0.536 0.000 0.975 166 Y CA -0.932 57.007 58.100 -0.268 0.000 1.056 166 Y CB 2.298 40.709 38.460 -0.082 0.000 1.210 166 Y HN 0.470 nan 8.280 nan 0.000 0.448 167 F N 2.048 122.191 119.950 0.321 0.000 2.563 167 F HA 0.579 5.106 4.527 -0.001 0.000 0.316 167 F C -0.310 175.717 175.800 0.378 0.000 1.076 167 F CA -0.935 57.207 58.000 0.238 0.000 0.921 167 F CB 1.976 40.985 39.000 0.016 0.000 1.209 167 F HN 0.562 nan 8.300 nan 0.000 0.462 168 D N 0.123 120.821 120.400 0.496 0.000 2.867 168 D HA 0.344 4.984 4.640 0.000 0.000 0.308 168 D C 0.637 177.144 176.300 0.344 0.000 1.202 168 D CA -0.499 53.726 54.000 0.376 0.000 1.035 168 D CB 0.427 41.366 40.800 0.232 0.000 1.427 168 D HN 0.161 nan 8.370 nan 0.000 0.570 169 I N 0.177 120.870 120.570 0.205 0.000 2.202 169 I HA -0.156 4.014 4.170 0.000 0.000 0.242 169 I C 1.571 177.764 176.117 0.126 0.000 1.091 169 I CA 1.076 62.467 61.300 0.153 0.000 1.368 169 I CB -1.627 36.428 38.000 0.092 0.000 1.058 169 I HN 0.384 nan 8.210 nan 0.000 0.410 170 N N 0.837 119.605 118.700 0.114 0.000 2.244 170 N HA -0.135 4.605 4.740 0.000 0.000 0.183 170 N C 1.948 177.514 175.510 0.092 0.000 1.016 170 N CA 1.972 55.076 53.050 0.089 0.000 0.866 170 N CB -0.650 37.883 38.487 0.077 0.000 0.980 170 N HN 0.545 nan 8.380 nan 0.000 0.430 171 T N -3.122 111.509 114.554 0.129 0.000 2.896 171 T HA 0.122 4.472 4.350 0.000 0.000 0.263 171 T C 1.759 176.515 174.700 0.094 0.000 1.050 171 T CA 1.116 63.298 62.100 0.137 0.000 1.140 171 T CB -0.083 68.916 68.868 0.219 0.000 0.877 171 T HN 0.039 nan 8.240 nan 0.000 0.457 172 S N -0.335 115.409 115.700 0.073 0.000 2.663 172 S HA 0.618 5.089 4.470 0.000 0.000 0.247 172 S C 0.903 175.468 174.600 -0.058 0.000 1.074 172 S CA -0.079 58.077 58.200 -0.074 0.000 0.955 172 S CB 0.984 64.002 63.200 -0.302 0.000 0.901 172 S HN 1.112 nan 8.310 nan 0.000 0.505 173 G N 1.278 110.104 108.800 0.043 0.000 2.422 173 G HA2 0.321 4.281 3.960 0.000 0.000 0.607 173 G HA3 0.321 4.281 3.960 0.000 0.000 0.607 173 G C -0.580 174.383 174.900 0.105 0.000 1.270 173 G CA -0.538 44.591 45.100 0.049 0.000 0.992 173 G HN 0.584 nan 8.290 nan 0.000 0.499 174 K N 0.141 120.590 120.400 0.081 0.000 2.295 174 K HA 0.568 4.888 4.320 0.000 0.000 0.270 174 K C 1.288 177.962 176.600 0.123 0.000 1.011 174 K CA 0.978 57.316 56.287 0.086 0.000 0.953 174 K CB 0.108 32.652 32.500 0.073 0.000 0.956 174 K HN 0.816 nan 8.250 nan 0.000 0.477 175 K N 0.455 120.902 120.400 0.078 0.000 2.439 175 K HA -0.063 4.257 4.320 0.000 0.000 0.197 175 K C 1.401 178.193 176.600 0.321 0.000 1.041 175 K CA 1.606 57.964 56.287 0.117 0.000 0.970 175 K CB 0.240 32.682 32.500 -0.098 0.000 0.773 175 K HN 0.836 nan 8.250 nan 0.000 0.479 176 T N -2.006 112.679 114.554 0.219 0.000 3.069 176 T HA 0.103 4.453 4.350 0.000 0.000 0.252 176 T C 0.443 175.258 174.700 0.192 0.000 1.053 176 T CA -0.152 62.069 62.100 0.203 0.000 0.964 176 T CB 0.087 69.031 68.868 0.127 0.000 1.005 176 T HN 0.158 nan 8.240 nan 0.000 0.532 177 E N 0.782 121.108 120.200 0.210 0.000 2.151 177 E HA 0.497 4.847 4.350 0.000 0.000 0.275 177 E C 0.891 177.627 176.600 0.226 0.000 0.936 177 E CA -0.576 55.920 56.400 0.159 0.000 0.777 177 E CB 0.600 30.358 29.700 0.097 0.000 1.108 177 E HN 0.262 nan 8.360 nan 0.000 0.401 178 T N 1.346 116.003 114.554 0.172 0.000 2.833 178 T HA -0.200 4.150 4.350 0.000 0.000 0.269 178 T C 1.987 176.765 174.700 0.130 0.000 1.054 178 T CA 1.704 63.909 62.100 0.175 0.000 1.135 178 T CB 0.047 68.961 68.868 0.077 0.000 0.869 178 T HN 0.610 nan 8.240 nan 0.000 0.466 179 Q N 1.565 121.400 119.800 0.058 0.000 2.135 179 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 179 Q C 2.283 178.239 176.000 -0.074 0.000 0.981 179 Q CA 1.791 57.591 55.803 -0.005 0.000 0.856 179 Q CB -0.646 28.088 28.738 -0.007 0.000 0.902 179 Q HN 0.466 nan 8.270 nan 0.000 0.425 180 S N -0.605 115.035 115.700 -0.100 0.000 2.383 180 S HA -0.153 4.317 4.470 0.000 0.000 0.229 180 S C 1.568 175.824 174.600 -0.573 0.000 1.030 180 S CA 1.411 59.425 58.200 -0.310 0.000 1.002 180 S CB -0.513 62.503 63.200 -0.306 0.000 0.829 180 S HN 0.522 nan 8.310 nan 0.000 0.467 181 Y N 1.631 121.766 120.300 -0.275 0.000 2.263 181 Y HA 0.042 4.591 4.550 -0.000 0.000 0.292 181 Y C 2.655 178.363 175.900 -0.319 0.000 1.130 181 Y CA 0.502 58.385 58.100 -0.362 0.000 1.179 181 Y CB -0.744 37.547 38.460 -0.283 0.000 0.998 181 Y HN 0.262 nan 8.280 nan 0.000 0.532 182 A N 0.577 123.335 122.820 -0.105 0.000 1.902 182 A HA -0.206 4.114 4.320 0.000 0.000 0.217 182 A C 2.029 179.496 177.584 -0.194 0.000 1.181 182 A CA 1.893 53.857 52.037 -0.122 0.000 0.623 182 A CB -0.638 18.319 19.000 -0.072 0.000 0.818 182 A HN 0.423 nan 8.150 nan 0.000 0.443 183 N N 0.280 118.835 118.700 -0.241 0.000 2.084 183 N HA -0.107 4.633 4.740 0.000 0.000 0.190 183 N C 1.645 176.916 175.510 -0.397 0.000 1.030 183 N CA 1.597 54.490 53.050 -0.262 0.000 0.849 183 N CB -0.507 37.834 38.487 -0.242 0.000 1.012 183 N HN 0.567 nan 8.380 nan 0.000 0.423 184 I N 1.042 121.233 120.570 -0.632 0.000 2.226 184 I HA -0.231 3.939 4.170 0.000 0.000 0.245 184 I C 2.099 177.828 176.117 -0.647 0.000 1.100 184 I CA 0.821 61.526 61.300 -0.992 0.000 1.374 184 I CB -0.225 37.011 38.000 -1.273 0.000 1.057 184 I HN 0.057 nan 8.210 nan 0.000 0.413 185 L N 0.125 121.096 121.223 -0.420 0.000 2.079 185 L HA -0.213 4.127 4.340 0.000 0.000 0.210 185 L C 2.749 179.486 176.870 -0.222 0.000 1.081 185 L CA 1.457 56.129 54.840 -0.280 0.000 0.752 185 L CB -0.520 41.429 42.059 -0.183 0.000 0.896 185 L HN 0.198 nan 8.230 nan 0.000 0.433 186 R N -0.405 119.977 120.500 -0.198 0.000 2.090 186 R HA -0.111 4.229 4.340 0.000 0.000 0.228 186 R C 1.842 178.071 176.300 -0.118 0.000 1.110 186 R CA 1.175 57.196 56.100 -0.132 0.000 0.973 186 R CB -0.294 29.944 30.300 -0.104 0.000 0.869 186 R HN 0.375 nan 8.270 nan 0.000 0.440 187 D N 0.919 121.230 120.400 -0.149 0.000 2.117 187 D HA -0.110 4.530 4.640 0.000 0.000 0.198 187 D C 1.944 178.199 176.300 -0.074 0.000 0.982 187 D CA 1.124 55.093 54.000 -0.052 0.000 0.828 187 D CB -0.089 40.754 40.800 0.072 0.000 0.967 187 D HN 0.198 nan 8.370 nan 0.000 0.464 188 I N 0.408 120.832 120.570 -0.243 0.000 2.315 188 I HA -0.102 4.068 4.170 0.000 0.000 0.248 188 I C 1.383 177.411 176.117 -0.148 0.000 1.117 188 I CA 0.999 62.076 61.300 -0.372 0.000 1.404 188 I CB -0.294 37.340 38.000 -0.610 0.000 1.071 188 I HN 0.087 nan 8.210 nan 0.000 0.419 189 G N 1.403 110.130 108.800 -0.122 0.000 2.256 189 G HA2 -0.061 3.899 3.960 0.000 0.000 0.272 189 G HA3 -0.061 3.899 3.960 0.000 0.000 0.272 189 G C -0.048 174.819 174.900 -0.054 0.000 1.076 189 G CA 0.094 45.155 45.100 -0.065 0.000 0.882 189 G HN 0.695 nan 8.290 nan 0.000 0.497 190 A N -1.264 121.508 122.820 -0.080 0.000 2.454 190 A HA 1.081 5.401 4.320 0.000 0.000 0.302 190 A C 0.133 177.682 177.584 -0.059 0.000 1.079 190 A CA 0.532 52.535 52.037 -0.056 0.000 0.731 190 A CB 1.162 20.129 19.000 -0.055 0.000 1.299 190 A HN 1.804 nan 8.150 nan 0.000 0.413 191 K N 0.186 120.564 120.400 -0.036 0.000 2.270 191 K HA 0.621 4.942 4.320 0.000 0.000 0.276 191 K C 1.165 177.750 176.600 -0.025 0.000 1.023 191 K CA 0.265 56.535 56.287 -0.029 0.000 0.955 191 K CB 0.432 32.922 32.500 -0.016 0.000 0.975 191 K HN 2.005 nan 8.250 nan 0.000 0.471 192 A N 1.252 124.056 122.820 -0.027 0.000 1.917 192 A HA -0.179 4.141 4.320 0.000 0.000 0.219 192 A C 2.417 180.009 177.584 0.013 0.000 1.182 192 A CA 2.825 54.849 52.037 -0.021 0.000 0.633 192 A CB -0.976 18.011 19.000 -0.022 0.000 0.819 192 A HN 1.515 nan 8.150 nan 0.000 0.448 193 S N -0.410 115.308 115.700 0.030 0.000 2.474 193 S HA -0.081 4.390 4.470 0.000 0.000 0.235 193 S C 1.117 175.788 174.600 0.118 0.000 0.997 193 S CA 1.161 59.403 58.200 0.071 0.000 0.949 193 S CB -0.201 63.024 63.200 0.042 0.000 0.766 193 S HN 0.583 nan 8.310 nan 0.000 0.517 194 E N 0.977 121.221 120.200 0.075 0.000 2.479 194 E HA 0.246 4.597 4.350 0.000 0.000 0.193 194 E C -0.217 176.441 176.600 0.098 0.000 1.049 194 E CA 0.054 56.505 56.400 0.084 0.000 0.870 194 E CB 0.404 30.115 29.700 0.019 0.000 0.944 194 E HN 0.408 nan 8.360 nan 0.000 0.492 195 V N 1.937 121.880 119.914 0.048 0.000 2.555 195 V HA 0.298 4.418 4.120 0.000 0.000 0.302 195 V C -0.469 175.475 176.094 -0.250 0.000 1.038 195 V CA -1.027 61.214 62.300 -0.098 0.000 0.887 195 V CB 2.030 33.810 31.823 -0.072 0.000 0.991 195 V HN 0.024 nan 8.190 nan 0.000 0.434 196 L N 5.249 126.168 121.223 -0.505 0.000 2.305 196 L HA 0.643 4.983 4.340 0.000 0.000 0.284 196 L C -1.060 175.755 176.870 -0.093 0.000 1.013 196 L CA -0.174 54.326 54.840 -0.567 0.000 0.819 196 L CB 1.169 42.642 42.059 -0.976 0.000 1.227 196 L HN 0.559 nan 8.230 nan 0.000 0.417 197 F N 6.270 126.115 119.950 -0.175 0.000 2.415 197 F HA 0.640 5.166 4.527 -0.001 0.000 0.348 197 F C -1.281 174.476 175.800 -0.072 0.000 1.119 197 F CA -1.089 56.876 58.000 -0.059 0.000 1.069 197 F CB 0.921 39.896 39.000 -0.040 0.000 1.124 197 F HN 0.348 nan 8.300 nan 0.000 0.472 198 L N 5.774 126.737 121.223 -0.433 0.000 2.325 198 L HA 0.610 4.950 4.340 0.000 0.000 0.281 198 L C -0.317 176.177 176.870 -0.627 0.000 1.004 198 L CA -0.547 54.002 54.840 -0.486 0.000 0.823 198 L CB 1.658 43.480 42.059 -0.396 0.000 1.236 198 L HN 0.670 nan 8.230 nan 0.000 0.415 199 S N 0.194 115.553 115.700 -0.568 0.000 2.570 199 S HA 0.278 4.748 4.470 0.000 0.000 0.270 199 S C -0.184 174.300 174.600 -0.194 0.000 1.149 199 S CA -0.615 57.355 58.200 -0.384 0.000 0.837 199 S CB 1.584 64.456 63.200 -0.547 0.000 1.124 199 S HN 0.768 nan 8.310 nan 0.000 0.465 200 D N 1.599 121.950 120.400 -0.083 0.000 2.333 200 D HA 0.005 4.645 4.640 0.000 0.000 0.208 200 D C 0.289 176.560 176.300 -0.049 0.000 0.984 200 D CA 0.267 54.241 54.000 -0.045 0.000 0.873 200 D CB -0.376 40.425 40.800 0.001 0.000 0.935 200 D HN 0.315 nan 8.370 nan 0.000 0.521 201 N N 1.410 120.080 118.700 -0.050 0.000 2.408 201 N HA 0.137 4.877 4.740 0.000 0.000 0.257 201 N C -1.899 173.574 175.510 -0.062 0.000 1.064 201 N CA -1.892 51.146 53.050 -0.020 0.000 0.952 201 N CB 1.930 40.434 38.487 0.028 0.000 1.093 201 N HN -0.201 nan 8.380 nan 0.000 0.490 202 P HA -0.047 nan 4.420 nan 0.000 0.219 202 P C 1.459 178.771 177.300 0.021 0.000 1.150 202 P CA 0.890 63.958 63.100 -0.055 0.000 0.814 202 P CB 0.382 32.147 31.700 0.108 0.000 0.787 203 L N -0.356 120.903 121.223 0.060 0.000 2.131 203 L HA -0.169 4.171 4.340 0.000 0.000 0.210 203 L C 2.315 179.248 176.870 0.105 0.000 1.092 203 L CA 1.562 56.454 54.840 0.086 0.000 0.759 203 L CB -0.915 41.193 42.059 0.081 0.000 0.903 203 L HN 0.048 nan 8.230 nan 0.000 0.435 204 E N 0.139 120.415 120.200 0.127 0.000 2.107 204 E HA -0.143 4.207 4.350 0.000 0.000 0.191 204 E C 2.362 179.086 176.600 0.207 0.000 0.982 204 E CA 0.779 57.334 56.400 0.258 0.000 0.809 204 E CB -0.039 29.903 29.700 0.403 0.000 0.756 204 E HN 0.462 nan 8.360 nan 0.000 0.459 205 L N 1.308 122.559 121.223 0.047 0.000 2.093 205 L HA -0.188 4.152 4.340 0.000 0.000 0.208 205 L C 1.941 178.802 176.870 -0.015 0.000 1.085 205 L CA 0.808 55.592 54.840 -0.093 0.000 0.755 205 L CB -0.447 41.231 42.059 -0.634 0.000 0.904 205 L HN 0.079 nan 8.230 nan 0.000 0.435 206 D N 0.644 121.089 120.400 0.074 0.000 2.106 206 D HA -0.209 4.431 4.640 0.000 0.000 0.191 206 D C 2.246 178.560 176.300 0.023 0.000 0.997 206 D CA 1.727 55.804 54.000 0.129 0.000 0.834 206 D CB -0.154 40.724 40.800 0.130 0.000 0.956 206 D HN 0.311 nan 8.370 nan 0.000 0.448 207 A N 1.191 124.001 122.820 -0.016 0.000 1.892 207 A HA -0.148 4.172 4.320 0.000 0.000 0.218 207 A C 2.353 179.743 177.584 -0.324 0.000 1.188 207 A CA 2.882 54.883 52.037 -0.059 0.000 0.631 207 A CB -0.903 18.172 19.000 0.124 0.000 0.822 207 A HN 0.270 nan 8.150 nan 0.000 0.447 208 A N -0.392 121.967 122.820 -0.768 0.000 1.902 208 A HA 0.186 4.507 4.320 0.000 0.000 0.217 208 A C 2.498 179.924 177.584 -0.263 0.000 1.181 208 A CA 2.068 53.590 52.037 -0.859 0.000 0.623 208 A CB -1.023 17.445 19.000 -0.886 0.000 0.818 208 A HN 1.157 nan 8.150 nan 0.000 0.443 209 A N -0.445 122.313 122.820 -0.104 0.000 2.019 209 A HA 0.126 4.446 4.320 0.000 0.000 0.219 209 A C 2.318 179.900 177.584 -0.003 0.000 1.164 209 A CA 1.737 53.779 52.037 0.008 0.000 0.644 209 A CB -1.287 17.781 19.000 0.113 0.000 0.805 209 A HN 0.772 nan 8.150 nan 0.000 0.449 210 G N -1.284 107.505 108.800 -0.019 0.000 2.479 210 G HA2 -0.027 3.933 3.960 0.000 0.000 0.220 210 G HA3 -0.027 3.933 3.960 0.000 0.000 0.220 210 G C 1.166 176.061 174.900 -0.007 0.000 1.115 210 G CA 1.193 46.291 45.100 -0.004 0.000 0.757 210 G HN 0.604 nan 8.290 nan 0.000 0.560 211 V N -0.060 119.839 119.914 -0.024 0.000 3.271 211 V HA 0.509 4.629 4.120 0.000 0.000 0.327 211 V C 1.564 177.647 176.094 -0.019 0.000 1.389 211 V CA 0.967 63.256 62.300 -0.018 0.000 1.156 211 V CB -0.316 31.500 31.823 -0.012 0.000 1.103 211 V HN 0.843 nan 8.190 nan 0.000 0.453 212 G N 1.271 110.064 108.800 -0.011 0.000 2.143 212 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 212 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 212 G C 0.133 175.038 174.900 0.007 0.000 0.991 212 G CA 0.377 45.480 45.100 0.004 0.000 0.689 212 G HN 0.540 nan 8.290 nan 0.000 0.522 213 I N 1.478 122.039 120.570 -0.015 0.000 2.529 213 I HA 0.440 4.610 4.170 0.000 0.000 0.284 213 I C 1.244 177.374 176.117 0.022 0.000 1.082 213 I CA -0.027 61.264 61.300 -0.015 0.000 1.406 213 I CB 1.232 39.194 38.000 -0.063 0.000 1.405 213 I HN 0.334 nan 8.210 nan 0.000 0.548 214 A N 5.095 127.928 122.820 0.022 0.000 2.477 214 A HA 0.461 4.781 4.320 0.000 0.000 0.246 214 A C 0.272 177.852 177.584 -0.008 0.000 1.078 214 A CA -0.167 51.888 52.037 0.030 0.000 0.770 214 A CB -0.017 18.995 19.000 0.021 0.000 1.011 214 A HN 0.760 nan 8.150 nan 0.000 0.494 215 T N -0.199 114.395 114.554 0.065 0.000 2.885 215 T HA 0.765 5.115 4.350 0.000 0.000 0.285 215 T C -0.130 174.621 174.700 0.084 0.000 1.019 215 T CA -0.107 62.018 62.100 0.041 0.000 1.010 215 T CB 1.993 70.890 68.868 0.047 0.000 1.022 215 T HN 1.426 nan 8.240 nan 0.000 0.466 216 G N 1.425 110.228 108.800 0.004 0.000 2.719 216 G HA2 0.540 4.500 3.960 0.000 0.000 0.298 216 G HA3 0.540 4.500 3.960 0.000 0.000 0.298 216 G C -1.604 173.311 174.900 0.025 0.000 1.433 216 G CA -0.795 44.429 45.100 0.208 0.000 1.034 216 G HN 0.810 nan 8.290 nan 0.000 0.517 217 L N 3.147 124.395 121.223 0.041 0.000 2.268 217 L HA 0.722 5.063 4.340 0.000 0.000 0.289 217 L C 0.812 177.718 176.870 0.059 0.000 1.064 217 L CA -0.660 54.154 54.840 -0.043 0.000 0.824 217 L CB 0.524 42.558 42.059 -0.042 0.000 1.202 217 L HN 0.687 nan 8.230 nan 0.000 0.433 218 A N 3.690 126.542 122.820 0.053 0.000 2.488 218 A HA 0.480 4.800 4.320 0.000 0.000 0.249 218 A C 0.208 177.795 177.584 0.005 0.000 1.083 218 A CA 0.039 52.130 52.037 0.089 0.000 0.768 218 A CB 0.154 19.214 19.000 0.101 0.000 1.017 218 A HN 0.723 nan 8.150 nan 0.000 0.496 219 S N 2.661 118.344 115.700 -0.027 0.000 2.707 219 S HA 0.615 5.086 4.470 0.000 0.000 0.312 219 S C -0.602 173.926 174.600 -0.120 0.000 1.116 219 S CA -0.801 57.366 58.200 -0.055 0.000 1.078 219 S CB 0.129 63.304 63.200 -0.043 0.000 0.997 219 S HN 0.713 nan 8.310 nan 0.000 0.477 220 R N 3.195 123.627 120.500 -0.114 0.000 2.807 220 R HA 0.527 4.867 4.340 0.000 0.000 0.276 220 R C -3.057 173.207 176.300 -0.060 0.000 0.979 220 R CA -2.564 53.434 56.100 -0.170 0.000 0.928 220 R CB 0.423 30.611 30.300 -0.185 0.000 1.191 220 R HN 0.388 nan 8.270 nan 0.000 0.471 221 P HA -0.010 nan 4.420 nan 0.000 0.260 221 P C 0.723 178.050 177.300 0.046 0.000 1.172 221 P CA 1.426 64.531 63.100 0.009 0.000 0.760 221 P CB 0.299 32.015 31.700 0.027 0.000 0.773 222 G N 1.998 110.817 108.800 0.032 0.000 2.217 222 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 222 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 222 G C 0.456 175.376 174.900 0.033 0.000 0.990 222 G CA -0.374 44.749 45.100 0.038 0.000 0.627 222 G HN 0.524 nan 8.290 nan 0.000 0.522 223 N N 1.163 119.879 118.700 0.027 0.000 2.399 223 N HA 0.577 5.317 4.740 0.000 0.000 0.250 223 N C 0.701 176.219 175.510 0.014 0.000 1.272 223 N CA 0.524 53.587 53.050 0.022 0.000 0.928 223 N CB 0.597 39.091 38.487 0.012 0.000 1.158 223 N HN 0.851 nan 8.380 nan 0.000 0.463 224 A N 1.464 124.293 122.820 0.015 0.000 2.511 224 A HA 0.235 4.555 4.320 0.000 0.000 0.242 224 A C -1.725 175.864 177.584 0.009 0.000 1.069 224 A CA -0.804 51.241 52.037 0.013 0.000 0.763 224 A CB -0.743 18.267 19.000 0.016 0.000 1.001 224 A HN 0.526 nan 8.150 nan 0.000 0.498 225 P HA 0.210 nan 4.420 nan 0.000 0.267 225 P C 0.018 177.322 177.300 0.008 0.000 1.200 225 P CA -0.196 62.907 63.100 0.005 0.000 0.772 225 P CB 0.396 32.099 31.700 0.004 0.000 0.855 231 K N -0.349 119.983 120.400 -0.113 0.000 2.137 231 K HA 0.376 4.696 4.320 0.000 0.000 0.202 231 K C 0.592 177.007 176.600 -0.309 0.000 1.052 231 K CA 1.481 57.612 56.287 -0.261 0.000 0.961 231 K CB -0.083 32.154 32.500 -0.439 0.000 0.741 231 K HN 0.694 nan 8.250 nan 0.000 0.452 232 Y N 0.660 120.945 120.300 -0.025 0.000 2.335 232 Y HA 0.367 4.917 4.550 -0.000 0.000 0.323 232 Y C 0.681 176.540 175.900 -0.069 0.000 1.224 232 Y CA -1.045 57.036 58.100 -0.031 0.000 1.241 232 Y CB 1.402 39.848 38.460 -0.023 0.000 1.235 232 Y HN 0.309 nan 8.280 nan 0.000 0.492 233 Q N 1.544 121.407 119.800 0.106 0.000 2.293 233 Q HA 0.390 4.730 4.340 0.000 0.000 0.263 233 Q C -1.341 174.490 176.000 -0.281 0.000 1.002 233 Q CA -0.330 55.407 55.803 -0.110 0.000 0.910 233 Q CB 0.514 29.186 28.738 -0.110 0.000 1.185 233 Q HN 0.545 nan 8.270 nan 0.000 0.401 234 V N 5.504 125.225 119.914 -0.322 0.000 2.509 234 V HA 0.220 4.340 4.120 0.000 0.000 0.284 234 V C -0.895 174.903 176.094 -0.494 0.000 1.047 234 V CA -0.333 61.804 62.300 -0.271 0.000 0.952 234 V CB 0.559 32.308 31.823 -0.123 0.000 0.988 234 V HN 0.660 nan 8.190 nan 0.000 0.469 235 Y N 3.417 123.732 120.300 0.024 0.000 2.326 235 Y HA 0.407 4.958 4.550 0.001 0.000 0.331 235 Y C 0.986 176.868 175.900 -0.029 0.000 0.962 235 Y CA -0.881 57.242 58.100 0.038 0.000 1.167 235 Y CB 1.731 40.268 38.460 0.129 0.000 1.148 235 Y HN 0.521 nan 8.280 nan 0.000 0.463 236 K N 1.912 122.340 120.400 0.047 0.000 2.305 236 K HA 0.019 4.339 4.320 0.000 0.000 0.199 236 K C -0.184 176.298 176.600 -0.197 0.000 1.047 236 K CA 0.866 57.105 56.287 -0.080 0.000 0.976 236 K CB 0.160 32.615 32.500 -0.076 0.000 0.765 236 K HN 0.842 nan 8.250 nan 0.000 0.474 237 N N -2.382 116.239 118.700 -0.132 0.000 2.934 237 N HA 0.179 4.919 4.740 0.000 0.000 0.253 237 N C -0.640 174.840 175.510 -0.050 0.000 1.466 237 N CA -0.818 52.056 53.050 -0.293 0.000 0.858 237 N CB 0.449 38.810 38.487 -0.209 0.000 1.459 237 N HN -0.302 nan 8.380 nan 0.000 0.532 238 F N -0.130 119.720 119.950 -0.167 0.000 2.647 238 F HA 0.396 4.921 4.527 -0.003 0.000 0.300 238 F C 1.303 177.067 175.800 -0.059 0.000 1.106 238 F CA -0.626 57.228 58.000 -0.243 0.000 1.313 238 F CB -0.564 38.102 39.000 -0.558 0.000 1.007 238 F HN 0.597 nan 8.300 nan 0.000 0.536 239 E N 0.044 120.326 120.200 0.138 0.000 2.106 239 E HA -0.152 4.198 4.350 0.000 0.000 0.192 239 E C 2.168 178.835 176.600 0.112 0.000 0.984 239 E CA 1.864 58.329 56.400 0.109 0.000 0.806 239 E CB -0.163 29.573 29.700 0.059 0.000 0.750 239 E HN 0.377 nan 8.360 nan 0.000 0.458 240 T N -0.713 113.915 114.554 0.123 0.000 3.035 240 T HA 0.013 4.363 4.350 0.000 0.000 0.268 240 T C 1.126 175.904 174.700 0.131 0.000 1.109 240 T CA 0.127 62.303 62.100 0.127 0.000 1.119 240 T CB -0.215 68.749 68.868 0.161 0.000 0.900 240 T HN -0.096 nan 8.240 nan 0.000 0.503 241 L N 0.000 121.294 121.223 0.118 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.911 54.840 0.119 0.000 0.813 241 L CB 0.000 42.062 42.059 0.005 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502