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 1uei_1_B DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLGQXX XXYRQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISERGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LNG 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.657 176.600 0.094 0.000 1.382 19 E CA 0.000 56.438 56.400 0.063 0.000 0.976 19 E CB 0.000 29.734 29.700 0.056 0.000 0.812 20 P HA 0.436 nan 4.420 nan 0.000 0.268 20 P C -0.563 176.845 177.300 0.181 0.000 1.205 20 P CA -0.336 62.846 63.100 0.136 0.000 0.771 20 P CB 0.417 32.184 31.700 0.110 0.000 0.858 21 F N 3.195 123.182 119.950 0.063 0.000 2.375 21 F HA 0.294 4.823 4.527 0.003 0.000 0.362 21 F C -0.044 175.821 175.800 0.108 0.000 1.129 21 F CA -0.634 57.410 58.000 0.074 0.000 1.154 21 F CB 0.303 39.340 39.000 0.062 0.000 1.205 21 F HN 0.153 nan 8.300 nan 0.000 0.513 22 L N 7.694 128.790 121.223 -0.211 0.000 2.281 22 L HA 0.407 4.749 4.340 0.004 0.000 0.285 22 L C -0.510 176.298 176.870 -0.103 0.000 1.074 22 L CA -0.346 54.470 54.840 -0.041 0.000 0.817 22 L CB 0.875 42.976 42.059 0.069 0.000 1.168 22 L HN 0.528 nan 8.230 nan 0.000 0.434 23 I N 3.255 123.851 120.570 0.043 0.000 2.406 23 I HA 0.381 4.553 4.170 0.004 0.000 0.290 23 I C 0.527 176.552 176.117 -0.153 0.000 0.999 23 I CA -0.462 60.834 61.300 -0.006 0.000 1.124 23 I CB 1.892 39.959 38.000 0.111 0.000 1.289 23 I HN 0.541 nan 8.210 nan 0.000 0.441 24 G N 5.332 113.819 108.800 -0.520 0.000 2.367 24 G HA2 0.622 4.584 3.960 0.004 0.000 0.314 24 G HA3 0.622 4.584 3.960 0.004 0.000 0.314 24 G C -0.918 173.920 174.900 -0.103 0.000 1.130 24 G CA -0.327 44.227 45.100 -0.911 0.000 0.864 24 G HN 0.347 nan 8.290 nan 0.000 0.486 25 V N 1.040 120.866 119.914 -0.147 0.000 2.577 25 V HA 0.682 4.805 4.120 0.004 0.000 0.303 25 V C -0.006 175.853 176.094 -0.392 0.000 1.042 25 V CA -0.649 61.582 62.300 -0.116 0.000 0.872 25 V CB 1.430 33.196 31.823 -0.095 0.000 0.998 25 V HN 0.843 nan 8.190 nan 0.000 0.423 26 S N 2.305 117.697 115.700 -0.514 0.000 2.740 26 S HA 1.028 5.500 4.470 0.004 0.000 0.300 26 S C -0.229 173.953 174.600 -0.698 0.000 1.147 26 S CA 0.221 58.043 58.200 -0.630 0.000 0.871 26 S CB 2.094 64.721 63.200 -0.954 0.000 1.173 26 S HN 1.687 nan 8.310 nan 0.000 0.510 27 G N -0.436 107.958 108.800 -0.677 0.000 2.336 27 G HA2 0.439 4.401 3.960 0.004 0.000 0.300 27 G HA3 0.439 4.401 3.960 0.004 0.000 0.300 27 G C -0.243 174.579 174.900 -0.130 0.000 1.375 27 G CA -0.180 44.398 45.100 -0.870 0.000 0.885 27 G HN 1.021 nan 8.290 nan 0.000 0.599 28 G N -1.197 107.687 108.800 0.140 0.000 2.621 28 G HA2 0.548 4.510 3.960 0.004 0.000 0.271 28 G HA3 0.548 4.510 3.960 0.004 0.000 0.271 28 G C 0.608 175.527 174.900 0.032 0.000 1.236 28 G CA 0.730 45.965 45.100 0.224 0.000 0.958 28 G HN 1.305 nan 8.290 nan 0.000 0.512 29 T N -0.653 113.935 114.554 0.057 0.000 2.908 29 T HA 0.338 4.690 4.350 0.004 0.000 0.301 29 T C 1.300 175.991 174.700 -0.015 0.000 1.019 29 T CA 1.473 63.607 62.100 0.057 0.000 1.152 29 T CB -0.233 68.718 68.868 0.138 0.000 0.966 29 T HN 2.108 nan 8.240 nan 0.000 0.540 30 A N 3.430 126.229 122.820 -0.034 0.000 2.860 30 A HA -0.187 4.135 4.320 0.004 0.000 0.267 30 A C 1.704 179.244 177.584 -0.073 0.000 1.421 30 A CA 1.470 53.470 52.037 -0.062 0.000 0.831 30 A CB -2.550 16.407 19.000 -0.072 0.000 1.041 30 A HN 1.609 nan 8.150 nan 0.000 0.623 31 S N -1.625 114.026 115.700 -0.082 0.000 2.522 31 S HA 0.376 4.848 4.470 0.004 0.000 0.227 31 S C 2.067 176.618 174.600 -0.083 0.000 0.986 31 S CA 1.180 59.325 58.200 -0.092 0.000 0.929 31 S CB -0.054 63.065 63.200 -0.134 0.000 0.769 31 S HN 2.540 nan 8.310 nan 0.000 0.529 32 G N 1.441 110.195 108.800 -0.077 0.000 2.141 32 G HA2 -0.218 3.744 3.960 0.004 0.000 0.195 32 G HA3 -0.218 3.744 3.960 0.004 0.000 0.195 32 G C 0.570 175.428 174.900 -0.069 0.000 1.012 32 G CA 0.183 45.246 45.100 -0.063 0.000 0.696 32 G HN 0.479 nan 8.290 nan 0.000 0.508 33 K N 0.333 120.678 120.400 -0.092 0.000 2.097 33 K HA -0.038 4.285 4.320 0.004 0.000 0.206 33 K C 2.553 179.111 176.600 -0.071 0.000 1.049 33 K CA 1.634 57.859 56.287 -0.103 0.000 0.933 33 K CB -0.169 32.244 32.500 -0.145 0.000 0.717 33 K HN 0.357 nan 8.250 nan 0.000 0.442 34 S N 0.684 116.350 115.700 -0.057 0.000 2.387 34 S HA -0.072 4.401 4.470 0.004 0.000 0.226 34 S C 2.087 176.674 174.600 -0.021 0.000 1.026 34 S CA 1.054 59.233 58.200 -0.035 0.000 0.972 34 S CB -0.046 63.138 63.200 -0.027 0.000 0.814 34 S HN 0.193 nan 8.310 nan 0.000 0.477 35 S N 1.163 116.848 115.700 -0.025 0.000 2.368 35 S HA -0.034 4.438 4.470 0.004 0.000 0.224 35 S C 2.037 176.633 174.600 -0.008 0.000 1.029 35 S CA 0.808 58.999 58.200 -0.015 0.000 0.988 35 S CB -0.345 62.844 63.200 -0.019 0.000 0.838 35 S HN 0.303 nan 8.310 nan 0.000 0.462 36 V N 1.061 120.967 119.914 -0.014 0.000 2.332 36 V HA -0.263 3.860 4.120 0.004 0.000 0.248 36 V C 2.455 178.555 176.094 0.010 0.000 1.055 36 V CA 1.596 63.894 62.300 -0.003 0.000 1.038 36 V CB -0.825 30.991 31.823 -0.012 0.000 0.651 36 V HN 0.594 nan 8.190 nan 0.000 0.450 37 C N -0.065 119.238 119.300 0.005 0.000 2.432 37 C HA -0.110 4.352 4.460 0.004 0.000 0.277 37 C C 3.082 178.089 174.990 0.029 0.000 1.249 37 C CA 0.800 59.831 59.018 0.021 0.000 1.725 37 C CB -1.373 26.376 27.740 0.015 0.000 2.028 37 C HN 0.647 nan 8.230 nan 0.000 0.477 38 A N 0.393 123.225 122.820 0.020 0.000 1.883 38 A HA -0.237 4.086 4.320 0.004 0.000 0.217 38 A C 2.063 179.661 177.584 0.023 0.000 1.186 38 A CA 2.319 54.369 52.037 0.022 0.000 0.624 38 A CB -0.541 18.467 19.000 0.013 0.000 0.822 38 A HN 0.529 nan 8.150 nan 0.000 0.444 39 K N 0.038 120.450 120.400 0.019 0.000 2.063 39 K HA -0.029 4.293 4.320 0.004 0.000 0.208 39 K C 1.620 178.237 176.600 0.028 0.000 1.048 39 K CA 1.503 57.802 56.287 0.020 0.000 0.928 39 K CB -0.514 31.996 32.500 0.017 0.000 0.713 39 K HN 0.550 nan 8.250 nan 0.000 0.442 40 I N -0.376 120.216 120.570 0.036 0.000 2.179 40 I HA -0.284 3.888 4.170 0.004 0.000 0.242 40 I C 1.949 178.093 176.117 0.046 0.000 1.088 40 I CA 0.917 62.245 61.300 0.047 0.000 1.357 40 I CB -0.219 37.818 38.000 0.062 0.000 1.051 40 I HN -0.057 nan 8.210 nan 0.000 0.409 41 V N 0.537 120.479 119.914 0.046 0.000 2.233 41 V HA -0.366 3.756 4.120 0.004 0.000 0.247 41 V C 2.470 178.584 176.094 0.034 0.000 1.050 41 V CA 2.267 64.593 62.300 0.045 0.000 1.010 41 V CB -0.899 30.951 31.823 0.045 0.000 0.637 41 V HN 0.533 nan 8.190 nan 0.000 0.444 42 Q N -0.511 119.306 119.800 0.029 0.000 1.998 42 Q HA -0.298 4.044 4.340 0.004 0.000 0.209 42 Q C 2.260 178.272 176.000 0.021 0.000 1.002 42 Q CA 2.409 58.225 55.803 0.022 0.000 0.858 42 Q CB -0.281 28.469 28.738 0.019 0.000 0.932 42 Q HN 0.475 nan 8.270 nan 0.000 0.416 43 L N 0.684 121.920 121.223 0.022 0.000 2.043 43 L HA -0.216 4.126 4.340 0.004 0.000 0.212 43 L C 2.409 179.291 176.870 0.019 0.000 1.075 43 L CA 1.460 56.312 54.840 0.021 0.000 0.752 43 L CB -0.782 41.292 42.059 0.024 0.000 0.891 43 L HN 0.335 nan 8.230 nan 0.000 0.432 44 L N -0.954 120.283 121.223 0.023 0.000 2.079 44 L HA -0.173 4.170 4.340 0.004 0.000 0.210 44 L C 2.046 178.925 176.870 0.014 0.000 1.081 44 L CA 1.332 56.183 54.840 0.019 0.000 0.752 44 L CB -0.961 41.113 42.059 0.026 0.000 0.896 44 L HN 0.450 nan 8.230 nan 0.000 0.433 45 G N -0.967 107.843 108.800 0.016 0.000 3.155 45 G HA2 0.056 4.018 3.960 0.004 0.000 0.213 45 G HA3 0.056 4.018 3.960 0.004 0.000 0.213 45 G C 0.496 175.402 174.900 0.010 0.000 1.196 45 G CA -0.148 44.960 45.100 0.013 0.000 0.846 45 G HN 0.344 nan 8.290 nan 0.000 0.516 52 R N 0.994 121.492 120.500 -0.003 0.000 2.629 52 R HA 0.632 4.975 4.340 0.004 0.000 0.408 52 R C 0.587 176.885 176.300 -0.003 0.000 1.057 52 R CA 1.045 57.143 56.100 -0.004 0.000 1.119 52 R CB -0.914 29.382 30.300 -0.007 0.000 1.403 52 R HN 1.949 nan 8.270 nan 0.000 0.576 53 Q N 1.702 121.501 119.800 -0.000 0.000 2.255 53 Q HA 0.263 4.605 4.340 0.004 0.000 0.280 53 Q C -0.189 175.815 176.000 0.006 0.000 1.068 53 Q CA 0.240 56.045 55.803 0.003 0.000 0.911 53 Q CB -0.502 28.238 28.738 0.004 0.000 1.157 53 Q HN 0.746 nan 8.270 nan 0.000 0.380 54 K N 2.278 122.683 120.400 0.008 0.000 2.326 54 K HA 0.192 4.514 4.320 0.004 0.000 0.275 54 K C -0.202 176.414 176.600 0.028 0.000 1.018 54 K CA -0.202 56.094 56.287 0.016 0.000 0.962 54 K CB 0.896 33.404 32.500 0.013 0.000 0.953 54 K HN 0.762 nan 8.250 nan 0.000 0.475 55 Q N 1.624 121.445 119.800 0.036 0.000 2.279 55 Q HA 0.260 4.602 4.340 0.004 0.000 0.256 55 Q C -0.697 175.343 176.000 0.066 0.000 0.937 55 Q CA -0.444 55.387 55.803 0.045 0.000 0.933 55 Q CB 1.332 30.097 28.738 0.044 0.000 1.189 55 Q HN 0.269 nan 8.270 nan 0.000 0.417 56 V N 2.713 122.669 119.914 0.069 0.000 2.864 56 V HA 0.698 4.820 4.120 0.004 0.000 0.314 56 V C -0.801 175.349 176.094 0.093 0.000 1.073 56 V CA -0.833 61.519 62.300 0.087 0.000 0.956 56 V CB 2.169 34.039 31.823 0.079 0.000 1.023 56 V HN 0.510 nan 8.190 nan 0.000 0.435 57 V N 4.309 124.290 119.914 0.112 0.000 2.969 57 V HA 0.617 4.739 4.120 0.004 0.000 0.304 57 V C -1.491 174.680 176.094 0.128 0.000 1.192 57 V CA -0.368 62.002 62.300 0.117 0.000 0.962 57 V CB 2.235 34.137 31.823 0.132 0.000 1.045 57 V HN 0.755 nan 8.190 nan 0.000 0.428 58 I N 6.568 127.209 120.570 0.118 0.000 2.378 58 I HA 0.510 4.682 4.170 0.004 0.000 0.291 58 I C -0.691 175.510 176.117 0.140 0.000 0.992 58 I CA -0.548 60.823 61.300 0.118 0.000 1.154 58 I CB 1.704 39.752 38.000 0.079 0.000 1.315 58 I HN 0.378 nan 8.210 nan 0.000 0.448 59 L N 4.722 126.060 121.223 0.191 0.000 2.333 59 L HA 0.574 4.916 4.340 0.004 0.000 0.269 59 L C -0.298 176.643 176.870 0.118 0.000 1.010 59 L CA -0.542 54.451 54.840 0.256 0.000 0.818 59 L CB 2.171 44.529 42.059 0.498 0.000 1.306 59 L HN 0.518 nan 8.230 nan 0.000 0.430 60 S N 0.101 115.867 115.700 0.109 0.000 2.482 60 S HA 0.198 4.671 4.470 0.004 0.000 0.303 60 S C 0.427 175.053 174.600 0.043 0.000 1.091 60 S CA -0.581 57.594 58.200 -0.043 0.000 1.057 60 S CB 2.050 65.287 63.200 0.061 0.000 1.031 60 S HN 0.677 nan 8.310 nan 0.000 0.485 61 Q N 1.609 121.241 119.800 -0.280 0.000 2.170 61 Q HA -0.175 4.168 4.340 0.004 0.000 0.203 61 Q C 0.498 176.706 176.000 0.346 0.000 0.976 61 Q CA 1.414 57.260 55.803 0.072 0.000 0.858 61 Q CB -0.002 28.558 28.738 -0.296 0.000 0.907 61 Q HN 0.670 nan 8.270 nan 0.000 0.433 62 D N -0.173 120.369 120.400 0.237 0.000 2.221 62 D HA -0.121 4.522 4.640 0.004 0.000 0.204 62 D C 1.657 178.043 176.300 0.143 0.000 0.982 62 D CA 0.957 55.139 54.000 0.302 0.000 0.857 62 D CB -0.088 41.028 40.800 0.526 0.000 0.934 62 D HN 0.127 nan 8.370 nan 0.000 0.475 63 S N -0.218 115.510 115.700 0.047 0.000 2.507 63 S HA -0.056 4.417 4.470 0.004 0.000 0.235 63 S C 1.005 175.371 174.600 -0.390 0.000 0.988 63 S CA 0.300 58.377 58.200 -0.205 0.000 0.944 63 S CB -0.142 62.828 63.200 -0.382 0.000 0.762 63 S HN 0.239 nan 8.310 nan 0.000 0.526 64 F N -0.007 119.984 119.950 0.068 0.000 2.639 64 F HA 0.361 4.889 4.527 0.002 0.000 0.300 64 F C 0.205 175.984 175.800 -0.036 0.000 1.109 64 F CA -1.001 57.036 58.000 0.063 0.000 1.335 64 F CB -0.354 38.731 39.000 0.142 0.000 1.014 64 F HN 0.033 nan 8.300 nan 0.000 0.537 65 Y N 1.468 121.668 120.300 -0.167 0.000 2.578 65 Y HA 0.138 4.690 4.550 0.005 0.000 0.339 65 Y C 1.265 177.054 175.900 -0.184 0.000 1.231 65 Y CA -0.423 57.421 58.100 -0.427 0.000 1.461 65 Y CB 0.404 38.174 38.460 -1.150 0.000 1.323 65 Y HN 0.010 nan 8.280 nan 0.000 0.590 66 R N 0.972 121.545 120.500 0.123 0.000 2.774 66 R HA 0.268 4.611 4.340 0.004 0.000 0.269 66 R C -0.939 175.448 176.300 0.145 0.000 1.068 66 R CA -0.629 55.551 56.100 0.134 0.000 1.180 66 R CB 0.331 30.713 30.300 0.136 0.000 1.077 66 R HN 0.336 nan 8.270 nan 0.000 0.513 67 V N 4.245 124.226 119.914 0.112 0.000 2.455 67 V HA 0.119 4.242 4.120 0.004 0.000 0.273 67 V C 0.522 176.643 176.094 0.044 0.000 1.045 67 V CA -0.094 62.261 62.300 0.090 0.000 0.976 67 V CB 0.569 32.429 31.823 0.061 0.000 0.993 67 V HN 0.451 nan 8.190 nan 0.000 0.475 68 L N 4.724 125.951 121.223 0.007 0.000 2.421 68 L HA 0.468 4.810 4.340 0.004 0.000 0.263 68 L C 1.057 177.877 176.870 -0.084 0.000 1.122 68 L CA -0.391 54.387 54.840 -0.103 0.000 0.804 68 L CB 1.269 43.176 42.059 -0.253 0.000 1.150 68 L HN 0.771 nan 8.230 nan 0.000 0.457 69 T N -2.287 112.207 114.554 -0.101 0.000 2.770 69 T HA 0.308 4.661 4.350 0.004 0.000 0.281 69 T C 1.309 175.960 174.700 -0.081 0.000 0.981 69 T CA -0.078 61.983 62.100 -0.066 0.000 0.955 69 T CB 1.006 69.846 68.868 -0.046 0.000 1.060 69 T HN 0.740 nan 8.240 nan 0.000 0.531 70 S N 0.182 115.849 115.700 -0.054 0.000 2.359 70 S HA -0.015 4.457 4.470 0.004 0.000 0.224 70 S C 2.341 176.904 174.600 -0.062 0.000 1.035 70 S CA 2.140 60.310 58.200 -0.050 0.000 1.018 70 S CB -1.651 61.530 63.200 -0.032 0.000 0.876 70 S HN 1.065 nan 8.310 nan 0.000 0.448 71 E N 0.951 121.117 120.200 -0.056 0.000 2.051 71 E HA -0.207 4.145 4.350 0.004 0.000 0.192 71 E C 1.982 178.527 176.600 -0.091 0.000 0.991 71 E CA 1.506 57.875 56.400 -0.052 0.000 0.799 71 E CB -1.042 28.640 29.700 -0.029 0.000 0.748 71 E HN 0.894 nan 8.360 nan 0.000 0.449 72 Q N -0.543 119.169 119.800 -0.147 0.000 2.084 72 Q HA -0.145 4.198 4.340 0.004 0.000 0.202 72 Q C 2.440 178.172 176.000 -0.447 0.000 0.978 72 Q CA 1.741 57.347 55.803 -0.328 0.000 0.844 72 Q CB -0.168 28.290 28.738 -0.467 0.000 0.898 72 Q HN 0.536 nan 8.270 nan 0.000 0.426 73 K N 0.663 120.888 120.400 -0.291 0.000 2.057 73 K HA -0.140 4.183 4.320 0.004 0.000 0.207 73 K C 2.102 178.620 176.600 -0.137 0.000 1.049 73 K CA 1.053 57.214 56.287 -0.209 0.000 0.931 73 K CB -0.140 32.297 32.500 -0.105 0.000 0.714 73 K HN 0.168 nan 8.250 nan 0.000 0.440 74 A N 1.787 124.549 122.820 -0.096 0.000 1.865 74 A HA -0.217 4.105 4.320 0.004 0.000 0.217 74 A C 1.895 179.452 177.584 -0.044 0.000 1.191 74 A CA 1.977 53.985 52.037 -0.048 0.000 0.623 74 A CB -0.464 18.517 19.000 -0.033 0.000 0.826 74 A HN 0.360 nan 8.150 nan 0.000 0.444 75 K N -0.269 120.094 120.400 -0.061 0.000 2.147 75 K HA -0.032 4.290 4.320 0.004 0.000 0.205 75 K C 2.190 178.770 176.600 -0.035 0.000 1.049 75 K CA 0.998 57.272 56.287 -0.021 0.000 0.936 75 K CB -0.315 32.193 32.500 0.014 0.000 0.722 75 K HN 0.462 nan 8.250 nan 0.000 0.446 76 A N 1.462 124.195 122.820 -0.146 0.000 1.930 76 A HA -0.091 4.232 4.320 0.004 0.000 0.217 76 A C 2.091 179.606 177.584 -0.116 0.000 1.175 76 A CA 1.058 52.965 52.037 -0.217 0.000 0.627 76 A CB -0.524 18.158 19.000 -0.531 0.000 0.815 76 A HN 0.148 nan 8.150 nan 0.000 0.443 77 L N -0.965 120.245 121.223 -0.021 0.000 2.131 77 L HA -0.145 4.198 4.340 0.004 0.000 0.210 77 L C 2.196 179.121 176.870 0.091 0.000 1.092 77 L CA 1.424 56.321 54.840 0.095 0.000 0.759 77 L CB -0.283 41.819 42.059 0.071 0.000 0.903 77 L HN 0.295 nan 8.230 nan 0.000 0.435 78 K N -0.123 120.316 120.400 0.065 0.000 2.444 78 K HA 0.123 4.445 4.320 0.004 0.000 0.193 78 K C 1.040 177.707 176.600 0.113 0.000 1.024 78 K CA 0.517 56.851 56.287 0.079 0.000 1.077 78 K CB 0.266 32.804 32.500 0.063 0.000 0.833 78 K HN 0.357 nan 8.250 nan 0.000 0.517 79 G N 2.095 110.972 108.800 0.129 0.000 2.198 79 G HA2 -0.298 3.664 3.960 0.004 0.000 0.257 79 G HA3 -0.298 3.664 3.960 0.004 0.000 0.257 79 G C 0.145 175.180 174.900 0.224 0.000 1.042 79 G CA 0.165 45.377 45.100 0.187 0.000 0.791 79 G HN 0.449 nan 8.290 nan 0.000 0.502 80 Q N -1.378 118.511 119.800 0.149 0.000 2.175 80 Q HA 0.473 4.816 4.340 0.004 0.000 0.225 80 Q C -0.081 175.870 176.000 -0.083 0.000 0.837 80 Q CA -0.341 55.571 55.803 0.182 0.000 1.032 80 Q CB 0.811 29.640 28.738 0.151 0.000 1.137 80 Q HN 0.482 nan 8.270 nan 0.000 0.483 81 F N 1.029 120.672 119.950 -0.513 0.000 2.508 81 F HA 0.420 4.949 4.527 0.003 0.000 0.325 81 F C -0.401 174.649 175.800 -1.251 0.000 1.090 81 F CA -1.370 56.120 58.000 -0.850 0.000 0.945 81 F CB 1.290 39.757 39.000 -0.890 0.000 1.156 81 F HN -0.157 nan 8.300 nan 0.000 0.463 82 N N 5.007 122.581 118.700 -1.875 0.000 2.521 82 N HA 0.120 4.862 4.740 0.004 0.000 0.236 82 N C -0.273 174.706 175.510 -0.885 0.000 1.067 82 N CA -0.012 52.256 53.050 -1.304 0.000 0.939 82 N CB -0.218 37.750 38.487 -0.866 0.000 1.201 82 N HN 0.501 nan 8.380 nan 0.000 0.511 83 F N 0.730 120.537 119.950 -0.239 0.000 2.773 83 F HA 0.187 4.716 4.527 0.003 0.000 0.304 83 F C 0.845 176.736 175.800 0.152 0.000 1.129 83 F CA -0.034 57.960 58.000 -0.010 0.000 1.378 83 F CB 0.430 39.403 39.000 -0.044 0.000 1.095 83 F HN 0.372 nan 8.300 nan 0.000 0.565 84 D N -2.611 117.939 120.400 0.249 0.000 2.398 84 D HA 0.020 4.662 4.640 0.004 0.000 0.210 84 D C 0.256 176.666 176.300 0.184 0.000 1.094 84 D CA 0.123 54.310 54.000 0.311 0.000 0.839 84 D CB 0.035 41.020 40.800 0.309 0.000 0.963 84 D HN 0.200 nan 8.370 nan 0.000 0.506 85 H N -0.371 118.665 119.070 -0.056 0.000 2.481 85 H HA 0.211 4.769 4.556 0.004 0.000 0.339 85 H C -1.670 173.475 175.328 -0.306 0.000 1.131 85 H CA -1.826 54.022 56.048 -0.334 0.000 1.301 85 H CB 1.652 31.222 29.762 -0.320 0.000 1.476 85 H HN -0.255 nan 8.280 nan 0.000 0.529 86 P HA -0.186 nan 4.420 nan 0.000 0.217 86 P C 0.551 177.814 177.300 -0.062 0.000 1.148 86 P CA 1.442 64.183 63.100 -0.599 0.000 0.834 86 P CB 0.274 31.344 31.700 -1.051 0.000 0.783 87 D N -1.217 119.269 120.400 0.144 0.000 2.350 87 D HA -0.032 4.610 4.640 0.004 0.000 0.216 87 D C 1.757 178.137 176.300 0.133 0.000 0.968 87 D CA 0.820 54.930 54.000 0.184 0.000 0.894 87 D CB -0.347 40.560 40.800 0.179 0.000 0.909 87 D HN 0.138 nan 8.370 nan 0.000 0.520 88 A N -0.121 122.769 122.820 0.115 0.000 2.119 88 A HA 0.027 4.349 4.320 0.004 0.000 0.216 88 A C 0.651 178.198 177.584 -0.062 0.000 1.152 88 A CA 0.380 52.457 52.037 0.067 0.000 0.708 88 A CB -0.161 18.876 19.000 0.062 0.000 0.805 88 A HN 0.023 nan 8.150 nan 0.000 0.460 89 F N -0.917 119.049 119.950 0.026 0.000 2.440 89 F HA 0.389 4.918 4.527 0.003 0.000 0.328 89 F C 0.413 176.224 175.800 0.018 0.000 1.070 89 F CA -1.250 56.717 58.000 -0.055 0.000 1.011 89 F CB 0.811 39.723 39.000 -0.148 0.000 1.226 89 F HN -0.087 nan 8.300 nan 0.000 0.491 90 D N 1.614 122.161 120.400 0.246 0.000 2.564 90 D HA 0.002 4.645 4.640 0.004 0.000 0.226 90 D C 0.941 177.299 176.300 0.096 0.000 1.149 90 D CA 0.227 54.326 54.000 0.166 0.000 0.994 90 D CB -0.233 40.683 40.800 0.193 0.000 1.029 90 D HN 0.485 nan 8.370 nan 0.000 0.517 91 N N 1.593 120.336 118.700 0.072 0.000 2.205 91 N HA -0.243 4.499 4.740 0.004 0.000 0.186 91 N C 1.513 176.989 175.510 -0.057 0.000 1.015 91 N CA 1.595 54.640 53.050 -0.008 0.000 0.862 91 N CB 0.515 39.014 38.487 0.019 0.000 0.986 91 N HN 0.582 nan 8.380 nan 0.000 0.429 92 E N 1.335 121.524 120.200 -0.018 0.000 2.047 92 E HA -0.127 4.226 4.350 0.004 0.000 0.191 92 E C 1.980 178.549 176.600 -0.051 0.000 0.987 92 E CA 1.060 57.441 56.400 -0.033 0.000 0.799 92 E CB -0.900 28.799 29.700 -0.002 0.000 0.752 92 E HN 0.277 nan 8.360 nan 0.000 0.449 93 L N 0.175 121.390 121.223 -0.012 0.000 2.083 93 L HA -0.026 4.316 4.340 0.004 0.000 0.209 93 L C 2.483 179.267 176.870 -0.142 0.000 1.083 93 L CA 1.617 56.465 54.840 0.014 0.000 0.752 93 L CB -0.264 41.892 42.059 0.162 0.000 0.899 93 L HN 0.448 nan 8.230 nan 0.000 0.433 94 I N -1.353 119.012 120.570 -0.341 0.000 2.142 94 I HA -0.326 3.847 4.170 0.004 0.000 0.240 94 I C 2.467 178.299 176.117 -0.475 0.000 1.078 94 I CA 1.333 62.206 61.300 -0.713 0.000 1.343 94 I CB -0.356 37.273 38.000 -0.619 0.000 1.046 94 I HN 0.282 nan 8.210 nan 0.000 0.405 95 L N 0.851 121.887 121.223 -0.312 0.000 2.012 95 L HA -0.281 4.061 4.340 0.004 0.000 0.210 95 L C 2.687 179.427 176.870 -0.217 0.000 1.073 95 L CA 1.781 56.461 54.840 -0.267 0.000 0.748 95 L CB -0.360 41.584 42.059 -0.191 0.000 0.891 95 L HN 0.257 nan 8.230 nan 0.000 0.431 96 K N -0.934 119.373 120.400 -0.155 0.000 2.002 96 K HA -0.195 4.127 4.320 0.004 0.000 0.209 96 K C 1.890 178.429 176.600 -0.102 0.000 1.048 96 K CA 2.196 58.421 56.287 -0.104 0.000 0.930 96 K CB -0.125 32.341 32.500 -0.057 0.000 0.714 96 K HN 0.294 nan 8.250 nan 0.000 0.438 97 T N 1.884 116.378 114.554 -0.099 0.000 2.665 97 T HA -0.168 4.184 4.350 0.004 0.000 0.268 97 T C 1.733 176.371 174.700 -0.102 0.000 1.035 97 T CA 1.250 63.320 62.100 -0.050 0.000 1.151 97 T CB -0.173 68.725 68.868 0.050 0.000 0.862 97 T HN 0.057 nan 8.240 nan 0.000 0.438 98 L N 0.932 122.021 121.223 -0.223 0.000 2.017 98 L HA 0.002 4.345 4.340 0.004 0.000 0.208 98 L C 2.393 179.151 176.870 -0.187 0.000 1.073 98 L CA 1.692 56.377 54.840 -0.258 0.000 0.745 98 L CB -0.603 41.186 42.059 -0.450 0.000 0.894 98 L HN 0.169 nan 8.230 nan 0.000 0.432 99 K N -0.600 119.691 120.400 -0.181 0.000 2.103 99 K HA -0.209 4.114 4.320 0.004 0.000 0.207 99 K C 1.925 178.472 176.600 -0.087 0.000 1.048 99 K CA 1.692 57.897 56.287 -0.138 0.000 0.930 99 K CB -0.106 32.319 32.500 -0.125 0.000 0.716 99 K HN 0.471 nan 8.250 nan 0.000 0.444 100 E N 0.595 120.754 120.200 -0.069 0.000 2.047 100 E HA -0.159 4.193 4.350 0.004 0.000 0.191 100 E C 2.089 178.676 176.600 -0.022 0.000 0.987 100 E CA 1.043 57.420 56.400 -0.038 0.000 0.799 100 E CB -0.153 29.531 29.700 -0.026 0.000 0.752 100 E HN 0.298 nan 8.360 nan 0.000 0.449 101 I N 1.223 121.781 120.570 -0.020 0.000 2.226 101 I HA -0.250 3.922 4.170 0.004 0.000 0.245 101 I C 2.478 178.598 176.117 0.005 0.000 1.100 101 I CA 1.094 62.399 61.300 0.009 0.000 1.374 101 I CB -0.573 37.441 38.000 0.024 0.000 1.057 101 I HN 0.083 nan 8.210 nan 0.000 0.413 102 T N 0.598 115.136 114.554 -0.028 0.000 2.737 102 T HA -0.213 4.139 4.350 0.004 0.000 0.269 102 T C 1.397 176.090 174.700 -0.012 0.000 1.040 102 T CA 1.507 63.588 62.100 -0.032 0.000 1.142 102 T CB -0.307 68.514 68.868 -0.079 0.000 0.861 102 T HN 0.480 nan 8.240 nan 0.000 0.456 103 E N -0.159 120.032 120.200 -0.015 0.000 2.445 103 E HA 0.320 4.673 4.350 0.004 0.000 0.189 103 E C 1.492 178.100 176.600 0.012 0.000 1.069 103 E CA 0.214 56.611 56.400 -0.005 0.000 0.871 103 E CB 0.102 29.793 29.700 -0.014 0.000 0.991 103 E HN 0.498 nan 8.360 nan 0.000 0.481 104 G N 2.008 110.822 108.800 0.024 0.000 2.179 104 G HA2 -0.335 3.627 3.960 0.004 0.000 0.260 104 G HA3 -0.335 3.627 3.960 0.004 0.000 0.260 104 G C 0.221 175.146 174.900 0.042 0.000 0.977 104 G CA 0.187 45.310 45.100 0.040 0.000 0.641 104 G HN 0.218 nan 8.290 nan 0.000 0.533 105 K N 1.173 121.588 120.400 0.025 0.000 2.258 105 K HA 0.474 4.796 4.320 0.004 0.000 0.264 105 K C 0.946 177.559 176.600 0.021 0.000 1.007 105 K CA 0.453 56.752 56.287 0.021 0.000 0.941 105 K CB 0.736 33.238 32.500 0.005 0.000 0.966 105 K HN 0.343 nan 8.250 nan 0.000 0.480 106 T N -1.267 113.291 114.554 0.007 0.000 2.922 106 T HA 0.504 4.857 4.350 0.004 0.000 0.285 106 T C -0.018 174.639 174.700 -0.071 0.000 1.005 106 T CA -0.800 61.274 62.100 -0.042 0.000 1.061 106 T CB 0.948 69.744 68.868 -0.121 0.000 1.007 106 T HN 0.415 nan 8.240 nan 0.000 0.502 107 V N 0.193 120.056 119.914 -0.085 0.000 3.167 107 V HA 0.712 4.834 4.120 0.004 0.000 0.310 107 V C -1.313 174.745 176.094 -0.060 0.000 1.207 107 V CA -1.218 61.054 62.300 -0.048 0.000 1.059 107 V CB 2.010 33.839 31.823 0.011 0.000 1.079 107 V HN 0.889 nan 8.190 nan 0.000 0.446 108 Q N 1.146 120.933 119.800 -0.021 0.000 2.274 108 Q HA 0.701 5.043 4.340 0.004 0.000 0.260 108 Q C -1.168 174.845 176.000 0.023 0.000 0.974 108 Q CA -0.303 55.489 55.803 -0.018 0.000 0.876 108 Q CB 2.436 31.164 28.738 -0.017 0.000 1.297 108 Q HN 0.807 nan 8.270 nan 0.000 0.446 109 I N 4.034 124.601 120.570 -0.005 0.000 2.533 109 I HA 0.321 4.494 4.170 0.004 0.000 0.290 109 I C -2.193 173.857 176.117 -0.111 0.000 1.056 109 I CA -2.163 59.106 61.300 -0.051 0.000 1.057 109 I CB 2.721 40.699 38.000 -0.037 0.000 1.240 109 I HN 0.318 nan 8.210 nan 0.000 0.423 110 P HA 0.136 nan 4.420 nan 0.000 0.274 110 P C -0.923 176.299 177.300 -0.130 0.000 1.260 110 P CA -0.161 62.863 63.100 -0.127 0.000 0.793 110 P CB 1.150 32.784 31.700 -0.111 0.000 1.048 111 V N 0.875 120.749 119.914 -0.067 0.000 2.531 111 V HA 0.248 4.370 4.120 0.004 0.000 0.301 111 V C -0.736 175.346 176.094 -0.020 0.000 1.034 111 V CA -0.543 61.729 62.300 -0.047 0.000 0.865 111 V CB 1.236 33.033 31.823 -0.044 0.000 0.995 111 V HN 0.460 nan 8.190 nan 0.000 0.424 112 Y N 3.570 123.749 120.300 -0.202 0.000 2.331 112 Y HA 0.490 5.042 4.550 0.004 0.000 0.338 112 Y C -0.016 175.639 175.900 -0.409 0.000 0.992 112 Y CA -0.810 57.106 58.100 -0.306 0.000 1.121 112 Y CB 1.427 39.660 38.460 -0.378 0.000 1.184 112 Y HN 0.710 nan 8.280 nan 0.000 0.469 113 D N 5.179 125.049 120.400 -0.882 0.000 2.317 113 D HA 0.066 4.708 4.640 0.004 0.000 0.234 113 D C 0.077 175.779 176.300 -0.998 0.000 1.112 113 D CA -0.008 53.580 54.000 -0.686 0.000 0.840 113 D CB 0.634 41.169 40.800 -0.443 0.000 1.078 113 D HN 0.610 nan 8.370 nan 0.000 0.486 114 F N 2.332 121.978 119.950 -0.506 0.000 2.456 114 F HA -0.078 4.451 4.527 0.004 0.000 0.298 114 F C 2.304 177.753 175.800 -0.584 0.000 1.104 114 F CA 0.137 57.838 58.000 -0.498 0.000 1.435 114 F CB 0.076 38.927 39.000 -0.249 0.000 1.078 114 F HN 0.311 nan 8.300 nan 0.000 0.546 115 V N -0.807 118.947 119.914 -0.267 0.000 2.667 115 V HA -0.157 3.966 4.120 0.004 0.000 0.252 115 V C 1.699 177.584 176.094 -0.348 0.000 1.065 115 V CA 1.851 63.994 62.300 -0.262 0.000 1.083 115 V CB -0.725 31.008 31.823 -0.150 0.000 0.692 115 V HN 0.446 nan 8.190 nan 0.000 0.468 116 S N -2.338 113.119 115.700 -0.406 0.000 2.730 116 S HA 0.133 4.605 4.470 0.004 0.000 0.244 116 S C 0.505 174.938 174.600 -0.278 0.000 1.022 116 S CA -0.348 57.679 58.200 -0.288 0.000 1.014 116 S CB -0.170 62.910 63.200 -0.199 0.000 0.963 116 S HN 0.616 nan 8.310 nan 0.000 0.540 117 H N 2.118 120.962 119.070 -0.377 0.000 2.594 117 H HA -0.143 4.415 4.556 0.004 0.000 0.316 117 H C 0.101 175.215 175.328 -0.356 0.000 1.107 117 H CA 1.204 57.018 56.048 -0.390 0.000 1.133 117 H CB -2.272 27.439 29.762 -0.085 0.000 1.459 117 H HN 0.812 nan 8.280 nan 0.000 0.411 118 S N -0.692 114.685 115.700 -0.538 0.000 2.599 118 S HA 0.668 5.141 4.470 0.004 0.000 0.287 118 S C -0.080 174.325 174.600 -0.325 0.000 1.105 118 S CA -1.264 56.772 58.200 -0.274 0.000 0.899 118 S CB 3.519 66.612 63.200 -0.178 0.000 1.100 118 S HN 0.379 nan 8.310 nan 0.000 0.482 119 R N 1.196 121.667 120.500 -0.047 0.000 2.221 119 R HA 0.409 4.752 4.340 0.004 0.000 0.327 119 R C -0.294 175.977 176.300 -0.048 0.000 1.033 119 R CA -0.450 55.661 56.100 0.019 0.000 0.887 119 R CB 0.473 30.831 30.300 0.097 0.000 1.057 119 R HN 0.497 nan 8.270 nan 0.000 0.455 120 K N 2.773 123.130 120.400 -0.072 0.000 2.149 120 K HA 0.057 4.380 4.320 0.004 0.000 0.245 120 K C 1.168 177.746 176.600 -0.037 0.000 1.024 120 K CA 0.670 56.917 56.287 -0.066 0.000 0.899 120 K CB 0.754 33.210 32.500 -0.073 0.000 1.038 120 K HN 0.804 nan 8.250 nan 0.000 0.496 121 E N 0.964 121.145 120.200 -0.033 0.000 2.216 121 E HA -0.112 4.241 4.350 0.004 0.000 0.192 121 E C 0.707 177.296 176.600 -0.019 0.000 0.988 121 E CA 0.763 57.150 56.400 -0.021 0.000 0.834 121 E CB -0.224 29.465 29.700 -0.019 0.000 0.772 121 E HN 0.635 nan 8.360 nan 0.000 0.479 122 E N 0.521 120.706 120.200 -0.024 0.000 2.465 122 E HA 0.139 4.491 4.350 0.004 0.000 0.260 122 E C -0.650 175.937 176.600 -0.022 0.000 0.980 122 E CA 0.335 56.722 56.400 -0.021 0.000 0.927 122 E CB 0.422 30.108 29.700 -0.023 0.000 0.934 122 E HN 0.268 nan 8.360 nan 0.000 0.459 123 T N 3.795 118.339 114.554 -0.018 0.000 2.812 123 T HA 0.356 4.708 4.350 0.004 0.000 0.282 123 T C -0.899 173.790 174.700 -0.019 0.000 0.990 123 T CA -0.734 61.353 62.100 -0.021 0.000 0.960 123 T CB 0.944 69.802 68.868 -0.017 0.000 0.948 123 T HN 0.223 nan 8.240 nan 0.000 0.438 124 V N 5.177 125.077 119.914 -0.023 0.000 2.607 124 V HA 0.397 4.520 4.120 0.004 0.000 0.289 124 V C 0.799 176.876 176.094 -0.028 0.000 1.053 124 V CA -0.523 61.769 62.300 -0.013 0.000 0.996 124 V CB 1.684 33.505 31.823 -0.002 0.000 0.995 124 V HN 0.985 nan 8.190 nan 0.000 0.476 125 T N 4.417 118.949 114.554 -0.037 0.000 2.744 125 T HA 0.477 4.830 4.350 0.004 0.000 0.291 125 T C -0.303 174.323 174.700 -0.123 0.000 0.957 125 T CA -0.217 61.806 62.100 -0.128 0.000 1.002 125 T CB 1.094 69.847 68.868 -0.192 0.000 0.919 125 T HN 0.381 nan 8.240 nan 0.000 0.468 126 V N 5.048 124.872 119.914 -0.150 0.000 2.378 126 V HA 0.381 4.504 4.120 0.004 0.000 0.288 126 V C -0.910 175.130 176.094 -0.091 0.000 1.016 126 V CA -1.016 61.265 62.300 -0.033 0.000 0.840 126 V CB 0.467 32.320 31.823 0.050 0.000 0.994 126 V HN 0.773 nan 8.190 nan 0.000 0.431 127 Y N 4.891 125.223 120.300 0.053 0.000 2.335 127 Y HA 0.499 5.049 4.550 0.001 0.000 0.323 127 Y C -1.646 174.287 175.900 0.055 0.000 1.224 127 Y CA -2.526 55.602 58.100 0.048 0.000 1.241 127 Y CB 0.273 38.757 38.460 0.040 0.000 1.235 127 Y HN 0.461 nan 8.280 nan 0.000 0.492 128 P HA 0.292 nan 4.420 nan 0.000 0.270 128 P C -1.104 176.279 177.300 0.138 0.000 1.227 128 P CA 0.103 63.287 63.100 0.141 0.000 0.788 128 P CB 0.589 32.357 31.700 0.113 0.000 0.926 129 A N 0.440 123.331 122.820 0.119 0.000 2.602 129 A HA 0.351 4.674 4.320 0.004 0.000 0.290 129 A C 0.585 178.235 177.584 0.109 0.000 1.114 129 A CA -0.506 51.596 52.037 0.109 0.000 0.683 129 A CB 0.517 19.587 19.000 0.116 0.000 1.281 129 A HN 0.446 nan 8.150 nan 0.000 0.416 130 D N -0.563 119.894 120.400 0.096 0.000 2.117 130 D HA -0.019 4.624 4.640 0.004 0.000 0.197 130 D C 0.373 176.767 176.300 0.155 0.000 0.987 130 D CA 1.962 56.022 54.000 0.099 0.000 0.829 130 D CB 0.101 40.938 40.800 0.062 0.000 0.961 130 D HN 0.232 nan 8.370 nan 0.000 0.460 131 V N 1.141 121.149 119.914 0.157 0.000 2.588 131 V HA 0.309 4.431 4.120 0.004 0.000 0.304 131 V C -0.173 176.031 176.094 0.185 0.000 1.042 131 V CA -0.733 61.696 62.300 0.215 0.000 0.877 131 V CB 2.745 34.685 31.823 0.194 0.000 0.996 131 V HN -0.246 nan 8.190 nan 0.000 0.425 132 V N 6.185 126.217 119.914 0.198 0.000 2.444 132 V HA 0.507 4.629 4.120 0.004 0.000 0.294 132 V C -0.419 175.793 176.094 0.197 0.000 1.022 132 V CA -0.456 61.953 62.300 0.182 0.000 0.850 132 V CB 1.694 33.618 31.823 0.168 0.000 0.992 132 V HN 0.651 nan 8.190 nan 0.000 0.426 133 L N 5.251 126.588 121.223 0.189 0.000 2.295 133 L HA 0.590 4.932 4.340 0.004 0.000 0.285 133 L C -0.910 176.104 176.870 0.239 0.000 1.035 133 L CA -0.297 54.646 54.840 0.171 0.000 0.806 133 L CB 1.547 43.675 42.059 0.116 0.000 1.214 133 L HN 0.612 nan 8.230 nan 0.000 0.426 134 F N 3.446 123.417 119.950 0.034 0.000 2.499 134 F HA 0.461 4.992 4.527 0.007 0.000 0.333 134 F C -0.326 175.448 175.800 -0.043 0.000 1.138 134 F CA -0.602 57.434 58.000 0.060 0.000 0.945 134 F CB 1.225 40.340 39.000 0.192 0.000 1.181 134 F HN 0.499 nan 8.300 nan 0.000 0.435 135 E N 4.218 124.103 120.200 -0.525 0.000 2.227 135 E HA 0.899 5.251 4.350 0.004 0.000 0.268 135 E C -0.698 175.547 176.600 -0.591 0.000 0.907 135 E CA -1.014 55.115 56.400 -0.450 0.000 0.786 135 E CB 1.976 31.536 29.700 -0.232 0.000 1.191 135 E HN 0.880 nan 8.360 nan 0.000 0.411 136 G N 1.290 109.830 108.800 -0.434 0.000 2.473 136 G HA2 0.273 4.235 3.960 0.004 0.000 0.298 136 G HA3 0.273 4.235 3.960 0.004 0.000 0.298 136 G C 0.290 175.028 174.900 -0.269 0.000 1.575 136 G CA -0.419 44.477 45.100 -0.340 0.000 0.846 136 G HN 0.827 nan 8.290 nan 0.000 0.585 137 I N -1.055 119.437 120.570 -0.130 0.000 2.530 137 I HA 0.082 4.255 4.170 0.004 0.000 0.257 137 I C 1.019 177.091 176.117 -0.075 0.000 1.179 137 I CA 1.121 62.399 61.300 -0.036 0.000 1.440 137 I CB -0.140 37.947 38.000 0.145 0.000 1.087 137 I HN 0.198 nan 8.210 nan 0.000 0.440 138 L N 0.908 121.994 121.223 -0.227 0.000 3.267 138 L HA 0.483 4.826 4.340 0.004 0.000 0.289 138 L C 2.052 178.853 176.870 -0.116 0.000 1.260 138 L CA 0.146 54.886 54.840 -0.168 0.000 1.034 138 L CB 0.085 41.962 42.059 -0.302 0.000 1.413 138 L HN 0.168 nan 8.230 nan 0.000 0.594 139 A N -0.340 122.370 122.820 -0.183 0.000 1.997 139 A HA -0.204 4.119 4.320 0.004 0.000 0.221 139 A C 1.470 179.291 177.584 0.396 0.000 1.172 139 A CA 1.949 54.023 52.037 0.062 0.000 0.645 139 A CB -0.565 18.335 19.000 -0.167 0.000 0.813 139 A HN 0.314 nan 8.150 nan 0.000 0.454 140 F N -2.711 117.380 119.950 0.235 0.000 2.693 140 F HA 0.234 4.763 4.527 0.003 0.000 0.303 140 F C 1.430 177.293 175.800 0.104 0.000 1.097 140 F CA -1.269 56.851 58.000 0.199 0.000 1.330 140 F CB -1.306 37.828 39.000 0.224 0.000 1.067 140 F HN 0.373 nan 8.300 nan 0.000 0.565 141 Y N 1.188 121.579 120.300 0.150 0.000 2.092 141 Y HA -0.093 4.459 4.550 0.004 0.000 0.282 141 Y C 1.711 177.609 175.900 -0.004 0.000 1.126 141 Y CA 1.247 59.384 58.100 0.063 0.000 1.111 141 Y CB -0.534 37.928 38.460 0.003 0.000 0.987 141 Y HN -0.047 nan 8.280 nan 0.000 0.489 142 S N 1.661 117.352 115.700 -0.015 0.000 2.516 142 S HA -0.042 4.430 4.470 0.004 0.000 0.282 142 S C 1.197 175.686 174.600 -0.185 0.000 1.286 142 S CA -0.346 57.771 58.200 -0.139 0.000 1.066 142 S CB 0.678 63.849 63.200 -0.049 0.000 0.884 142 S HN 0.614 nan 8.310 nan 0.000 0.491 143 Q N 3.878 123.530 119.800 -0.246 0.000 2.135 143 Q HA -0.181 4.162 4.340 0.004 0.000 0.204 143 Q C 1.353 177.226 176.000 -0.211 0.000 0.981 143 Q CA 1.980 57.630 55.803 -0.254 0.000 0.856 143 Q CB -0.177 28.423 28.738 -0.231 0.000 0.902 143 Q HN 0.929 nan 8.270 nan 0.000 0.425 144 E N -0.435 119.655 120.200 -0.185 0.000 2.072 144 E HA -0.122 4.230 4.350 0.004 0.000 0.191 144 E C 2.194 178.643 176.600 -0.252 0.000 0.985 144 E CA 1.312 57.599 56.400 -0.189 0.000 0.801 144 E CB 0.090 29.694 29.700 -0.160 0.000 0.750 144 E HN 0.179 nan 8.360 nan 0.000 0.452 145 V N 1.393 121.150 119.914 -0.263 0.000 2.343 145 V HA -0.262 3.860 4.120 0.004 0.000 0.247 145 V C 2.468 178.235 176.094 -0.545 0.000 1.051 145 V CA 1.778 63.839 62.300 -0.398 0.000 1.036 145 V CB -0.524 31.142 31.823 -0.261 0.000 0.654 145 V HN 0.223 nan 8.190 nan 0.000 0.451 146 R N 0.115 120.465 120.500 -0.250 0.000 2.117 146 R HA -0.211 4.131 4.340 0.004 0.000 0.243 146 R C 1.801 177.984 176.300 -0.196 0.000 1.143 146 R CA 2.043 58.078 56.100 -0.108 0.000 0.968 146 R CB -0.291 29.920 30.300 -0.149 0.000 0.863 146 R HN 0.544 nan 8.270 nan 0.000 0.444 147 D N 0.099 120.349 120.400 -0.249 0.000 2.317 147 D HA -0.085 4.558 4.640 0.004 0.000 0.211 147 D C 1.537 177.694 176.300 -0.238 0.000 0.966 147 D CA 0.389 54.270 54.000 -0.198 0.000 0.876 147 D CB 0.102 40.803 40.800 -0.166 0.000 0.927 147 D HN 0.165 nan 8.370 nan 0.000 0.519 148 L N 0.085 121.066 121.223 -0.404 0.000 2.291 148 L HA 0.029 4.371 4.340 0.004 0.000 0.214 148 L C 0.191 176.843 176.870 -0.363 0.000 1.120 148 L CA 0.625 55.210 54.840 -0.424 0.000 0.799 148 L CB -0.428 41.286 42.059 -0.575 0.000 0.925 148 L HN -0.154 nan 8.230 nan 0.000 0.446 149 F N -0.713 119.155 119.950 -0.137 0.000 2.412 149 F HA 0.203 4.734 4.527 0.005 0.000 0.348 149 F C 1.619 177.298 175.800 -0.200 0.000 1.102 149 F CA -0.348 57.562 58.000 -0.151 0.000 1.196 149 F CB 0.392 39.342 39.000 -0.083 0.000 1.144 149 F HN -0.017 nan 8.300 nan 0.000 0.541 150 Q N 1.881 121.602 119.800 -0.131 0.000 2.408 150 Q HA 0.198 4.540 4.340 0.004 0.000 0.205 150 Q C 0.035 175.967 176.000 -0.115 0.000 0.919 150 Q CA 0.441 56.092 55.803 -0.252 0.000 0.932 150 Q CB 0.756 29.085 28.738 -0.682 0.000 1.058 150 Q HN 0.691 nan 8.270 nan 0.000 0.517 151 M N 0.432 119.983 119.600 -0.082 0.000 2.421 151 M HA 0.362 4.844 4.480 0.004 0.000 0.287 151 M C -2.062 174.233 176.300 -0.007 0.000 1.183 151 M CA -0.444 54.884 55.300 0.047 0.000 0.916 151 M CB 2.152 34.878 32.600 0.211 0.000 1.701 151 M HN -0.302 nan 8.290 nan 0.000 0.470 152 K N 5.244 125.626 120.400 -0.031 0.000 2.507 152 K HA 0.664 4.986 4.320 0.004 0.000 0.252 152 K C -1.812 174.845 176.600 0.095 0.000 0.943 152 K CA -0.606 55.626 56.287 -0.092 0.000 0.808 152 K CB 2.221 34.409 32.500 -0.521 0.000 1.142 152 K HN 0.631 nan 8.250 nan 0.000 0.426 153 L N 2.942 124.337 121.223 0.287 0.000 2.365 153 L HA 0.581 4.923 4.340 0.004 0.000 0.273 153 L C -0.858 176.253 176.870 0.402 0.000 1.000 153 L CA -1.035 53.966 54.840 0.268 0.000 0.819 153 L CB 1.189 43.336 42.059 0.145 0.000 1.284 153 L HN 0.498 nan 8.230 nan 0.000 0.418 154 F N 2.804 122.884 119.950 0.217 0.000 2.449 154 F HA 0.564 5.093 4.527 0.003 0.000 0.342 154 F C -0.368 175.494 175.800 0.103 0.000 1.127 154 F CA -0.704 57.404 58.000 0.180 0.000 0.975 154 F CB 1.535 40.667 39.000 0.220 0.000 1.146 154 F HN 0.063 nan 8.300 nan 0.000 0.444 155 V N 5.092 124.770 119.914 -0.393 0.000 2.408 155 V HA 0.140 4.262 4.120 0.004 0.000 0.267 155 V C -0.551 175.412 176.094 -0.218 0.000 1.047 155 V CA -0.404 61.767 62.300 -0.215 0.000 0.937 155 V CB 0.996 32.694 31.823 -0.207 0.000 0.999 155 V HN 0.603 nan 8.190 nan 0.000 0.472 156 D N 3.788 124.228 120.400 0.068 0.000 2.485 156 D HA 0.318 4.960 4.640 0.004 0.000 0.221 156 D C -0.155 176.205 176.300 0.101 0.000 1.112 156 D CA -0.004 54.111 54.000 0.192 0.000 0.911 156 D CB 0.837 41.817 40.800 0.301 0.000 1.019 156 D HN 0.535 nan 8.370 nan 0.000 0.516 157 T N 2.831 117.418 114.554 0.056 0.000 2.823 157 T HA 0.206 4.559 4.350 0.004 0.000 0.279 157 T C -0.349 174.363 174.700 0.021 0.000 0.998 157 T CA -0.831 61.281 62.100 0.021 0.000 0.994 157 T CB 1.158 70.013 68.868 -0.022 0.000 0.960 157 T HN 0.204 nan 8.240 nan 0.000 0.448 158 D N 1.836 122.248 120.400 0.020 0.000 2.629 158 D HA 0.016 4.658 4.640 0.004 0.000 0.228 158 D C 1.287 177.578 176.300 -0.015 0.000 1.127 158 D CA 0.168 54.177 54.000 0.015 0.000 0.855 158 D CB 0.748 41.554 40.800 0.009 0.000 1.180 158 D HN 0.642 nan 8.370 nan 0.000 0.484 159 A N 3.939 126.754 122.820 -0.008 0.000 1.908 159 A HA -0.263 4.059 4.320 0.004 0.000 0.218 159 A C 1.678 179.236 177.584 -0.044 0.000 1.181 159 A CA 2.082 54.100 52.037 -0.032 0.000 0.627 159 A CB -0.266 18.742 19.000 0.014 0.000 0.818 159 A HN 0.687 nan 8.150 nan 0.000 0.445 160 D N -1.016 119.365 120.400 -0.032 0.000 2.123 160 D HA -0.102 4.541 4.640 0.004 0.000 0.200 160 D C 1.667 177.922 176.300 -0.074 0.000 0.976 160 D CA 1.785 55.753 54.000 -0.054 0.000 0.831 160 D CB -1.479 39.303 40.800 -0.031 0.000 0.974 160 D HN 0.312 nan 8.370 nan 0.000 0.469 161 T N 0.480 115.001 114.554 -0.055 0.000 2.720 161 T HA -0.132 4.221 4.350 0.004 0.000 0.268 161 T C 2.028 176.680 174.700 -0.080 0.000 1.037 161 T CA 1.467 63.533 62.100 -0.057 0.000 1.144 161 T CB -0.135 68.711 68.868 -0.038 0.000 0.864 161 T HN 0.187 nan 8.240 nan 0.000 0.444 162 R N 0.250 120.695 120.500 -0.091 0.000 2.075 162 R HA 0.107 4.450 4.340 0.004 0.000 0.232 162 R C 2.513 178.714 176.300 -0.165 0.000 1.126 162 R CA 0.883 56.916 56.100 -0.112 0.000 0.963 162 R CB -0.492 29.739 30.300 -0.115 0.000 0.858 162 R HN 0.298 nan 8.270 nan 0.000 0.435 163 L N 0.245 121.325 121.223 -0.239 0.000 2.046 163 L HA -0.212 4.130 4.340 0.004 0.000 0.208 163 L C 2.359 179.077 176.870 -0.253 0.000 1.077 163 L CA 1.506 56.104 54.840 -0.403 0.000 0.747 163 L CB -0.408 41.345 42.059 -0.511 0.000 0.896 163 L HN 0.251 nan 8.230 nan 0.000 0.432 164 S N -0.305 115.293 115.700 -0.170 0.000 2.365 164 S HA -0.239 4.233 4.470 0.004 0.000 0.225 164 S C 2.014 176.550 174.600 -0.107 0.000 1.039 164 S CA 1.440 59.568 58.200 -0.119 0.000 1.033 164 S CB -0.115 63.033 63.200 -0.086 0.000 0.887 164 S HN 0.432 nan 8.310 nan 0.000 0.447 165 R N 0.258 120.696 120.500 -0.104 0.000 2.075 165 R HA -0.022 4.321 4.340 0.004 0.000 0.232 165 R C 2.569 178.811 176.300 -0.098 0.000 1.126 165 R CA 1.404 57.450 56.100 -0.089 0.000 0.963 165 R CB -0.494 29.758 30.300 -0.080 0.000 0.858 165 R HN 0.295 nan 8.270 nan 0.000 0.435 166 R N 1.469 121.898 120.500 -0.118 0.000 2.103 166 R HA -0.126 4.216 4.340 0.004 0.000 0.242 166 R C 1.978 178.220 176.300 -0.098 0.000 1.142 166 R CA 1.716 57.752 56.100 -0.108 0.000 0.960 166 R CB -0.950 29.271 30.300 -0.130 0.000 0.858 166 R HN 0.053 nan 8.270 nan 0.000 0.439 167 V N 0.739 120.586 119.914 -0.112 0.000 2.270 167 V HA -0.214 3.909 4.120 0.004 0.000 0.245 167 V C 2.458 178.513 176.094 -0.066 0.000 1.043 167 V CA 2.035 64.285 62.300 -0.083 0.000 1.014 167 V CB -0.519 31.249 31.823 -0.091 0.000 0.645 167 V HN 0.294 nan 8.190 nan 0.000 0.447 168 L N -0.330 120.852 121.223 -0.068 0.000 2.017 168 L HA -0.198 4.144 4.340 0.004 0.000 0.208 168 L C 2.776 179.609 176.870 -0.061 0.000 1.073 168 L CA 1.983 56.788 54.840 -0.057 0.000 0.745 168 L CB -0.654 41.372 42.059 -0.055 0.000 0.894 168 L HN 0.283 nan 8.230 nan 0.000 0.432 169 R N 0.273 120.728 120.500 -0.074 0.000 2.073 169 R HA -0.189 4.153 4.340 0.004 0.000 0.234 169 R C 1.835 178.078 176.300 -0.094 0.000 1.134 169 R CA 2.063 58.110 56.100 -0.087 0.000 0.952 169 R CB -0.185 30.051 30.300 -0.106 0.000 0.850 169 R HN 0.293 nan 8.270 nan 0.000 0.433 170 D N 0.425 120.772 120.400 -0.089 0.000 2.117 170 D HA -0.128 4.515 4.640 0.004 0.000 0.197 170 D C 1.906 178.174 176.300 -0.054 0.000 0.987 170 D CA 1.201 55.154 54.000 -0.078 0.000 0.829 170 D CB -0.092 40.680 40.800 -0.047 0.000 0.961 170 D HN 0.314 nan 8.370 nan 0.000 0.460 171 I N 0.605 121.149 120.570 -0.044 0.000 2.202 171 I HA -0.239 3.933 4.170 0.004 0.000 0.242 171 I C 2.293 178.388 176.117 -0.036 0.000 1.091 171 I CA 1.354 62.635 61.300 -0.032 0.000 1.368 171 I CB -0.197 37.786 38.000 -0.028 0.000 1.058 171 I HN 0.022 nan 8.210 nan 0.000 0.410 172 S N -0.489 115.186 115.700 -0.042 0.000 2.496 172 S HA 0.019 4.492 4.470 0.004 0.000 0.224 172 S C 1.451 176.024 174.600 -0.044 0.000 0.996 172 S CA 0.457 58.633 58.200 -0.040 0.000 0.927 172 S CB -0.074 63.104 63.200 -0.038 0.000 0.774 172 S HN 0.513 nan 8.310 nan 0.000 0.524 173 E N 0.507 120.672 120.200 -0.058 0.000 2.414 173 E HA 0.208 4.561 4.350 0.004 0.000 0.208 173 E C 1.232 177.793 176.600 -0.064 0.000 0.820 173 E CA -0.129 56.235 56.400 -0.061 0.000 1.143 173 E CB 0.304 29.959 29.700 -0.076 0.000 1.150 173 E HN 0.393 nan 8.360 nan 0.000 0.540 174 R N 0.858 121.309 120.500 -0.082 0.000 2.468 174 R HA 0.197 4.539 4.340 0.004 0.000 0.280 174 R C 0.515 176.772 176.300 -0.072 0.000 0.963 174 R CA 0.370 56.423 56.100 -0.078 0.000 1.083 174 R CB 0.943 31.169 30.300 -0.124 0.000 1.200 174 R HN 0.128 nan 8.270 nan 0.000 0.541 175 G N 2.676 111.443 108.800 -0.055 0.000 2.371 175 G HA2 -0.288 3.674 3.960 0.004 0.000 0.299 175 G HA3 -0.288 3.674 3.960 0.004 0.000 0.299 175 G C -0.345 174.543 174.900 -0.021 0.000 1.014 175 G CA 0.220 45.295 45.100 -0.041 0.000 1.097 175 G HN 0.106 nan 8.290 nan 0.000 0.512 176 R N -0.053 120.441 120.500 -0.010 0.000 2.778 176 R HA 0.572 4.914 4.340 0.004 0.000 0.277 176 R C -0.548 175.763 176.300 0.017 0.000 0.977 176 R CA -1.076 55.036 56.100 0.020 0.000 0.950 176 R CB 1.092 31.414 30.300 0.036 0.000 1.165 176 R HN 0.204 nan 8.270 nan 0.000 0.474 177 D N 1.684 122.103 120.400 0.032 0.000 2.175 177 D HA 0.135 4.777 4.640 0.004 0.000 0.248 177 D C 1.497 177.814 176.300 0.029 0.000 1.047 177 D CA -0.506 53.509 54.000 0.025 0.000 0.883 177 D CB 1.964 42.782 40.800 0.028 0.000 1.180 177 D HN 0.250 nan 8.370 nan 0.000 0.438 178 L N 2.503 123.736 121.223 0.017 0.000 1.997 178 L HA -0.402 3.940 4.340 0.004 0.000 0.227 178 L C 2.477 179.365 176.870 0.030 0.000 1.087 178 L CA 2.820 57.669 54.840 0.014 0.000 0.797 178 L CB -0.436 41.627 42.059 0.005 0.000 0.902 178 L HN 0.642 nan 8.230 nan 0.000 0.441 179 E N -0.504 119.716 120.200 0.033 0.000 2.114 179 E HA -0.375 3.978 4.350 0.004 0.000 0.199 179 E C 1.935 178.573 176.600 0.064 0.000 1.008 179 E CA 1.974 58.399 56.400 0.043 0.000 0.810 179 E CB -0.962 28.760 29.700 0.037 0.000 0.739 179 E HN 0.774 nan 8.360 nan 0.000 0.456 180 Q N -0.574 119.269 119.800 0.072 0.000 2.119 180 Q HA -0.071 4.271 4.340 0.004 0.000 0.201 180 Q C 2.442 178.518 176.000 0.127 0.000 0.972 180 Q CA 1.395 57.259 55.803 0.102 0.000 0.847 180 Q CB -0.247 28.554 28.738 0.104 0.000 0.903 180 Q HN 0.679 nan 8.270 nan 0.000 0.433 181 I N 0.721 121.353 120.570 0.103 0.000 2.113 181 I HA -0.330 3.842 4.170 0.004 0.000 0.238 181 I C 2.297 178.499 176.117 0.142 0.000 1.070 181 I CA 1.112 62.480 61.300 0.113 0.000 1.332 181 I CB -0.296 37.736 38.000 0.054 0.000 1.044 181 I HN 0.263 nan 8.210 nan 0.000 0.402 182 L N -0.185 121.098 121.223 0.099 0.000 2.131 182 L HA -0.209 4.134 4.340 0.004 0.000 0.210 182 L C 2.711 179.673 176.870 0.154 0.000 1.092 182 L CA 1.234 56.143 54.840 0.115 0.000 0.759 182 L CB -0.560 41.536 42.059 0.062 0.000 0.903 182 L HN 0.304 nan 8.230 nan 0.000 0.435 183 S N -0.524 115.255 115.700 0.131 0.000 2.357 183 S HA -0.246 4.226 4.470 0.004 0.000 0.221 183 S C 1.985 176.677 174.600 0.154 0.000 1.031 183 S CA 1.377 59.647 58.200 0.116 0.000 0.982 183 S CB -0.061 63.202 63.200 0.105 0.000 0.853 183 S HN 0.444 nan 8.310 nan 0.000 0.458 184 Q N -1.108 118.833 119.800 0.235 0.000 2.084 184 Q HA -0.190 4.153 4.340 0.004 0.000 0.202 184 Q C 1.961 178.155 176.000 0.324 0.000 0.978 184 Q CA 1.837 57.853 55.803 0.356 0.000 0.844 184 Q CB -0.367 28.579 28.738 0.346 0.000 0.898 184 Q HN 0.763 nan 8.270 nan 0.000 0.426 185 Y N 0.695 121.088 120.300 0.155 0.000 2.114 185 Y HA -0.258 4.294 4.550 0.004 0.000 0.284 185 Y C 1.957 177.906 175.900 0.080 0.000 1.143 185 Y CA 1.649 59.819 58.100 0.118 0.000 1.135 185 Y CB -0.149 38.351 38.460 0.068 0.000 0.980 185 Y HN 0.161 nan 8.280 nan 0.000 0.499 186 I N -0.551 120.081 120.570 0.103 0.000 2.394 186 I HA -0.244 3.929 4.170 0.004 0.000 0.251 186 I C 2.079 178.116 176.117 -0.134 0.000 1.136 186 I CA 1.765 63.055 61.300 -0.017 0.000 1.425 186 I CB -1.634 36.396 38.000 0.050 0.000 1.079 186 I HN 0.284 nan 8.210 nan 0.000 0.425 187 T N 0.168 114.608 114.554 -0.190 0.000 2.978 187 T HA 0.030 4.383 4.350 0.004 0.000 0.262 187 T C 1.435 175.707 174.700 -0.713 0.000 1.063 187 T CA 1.188 62.983 62.100 -0.510 0.000 1.140 187 T CB 0.024 68.454 68.868 -0.729 0.000 0.886 187 T HN 0.145 nan 8.240 nan 0.000 0.470 188 F N -0.478 119.463 119.950 -0.015 0.000 2.421 188 F HA 0.277 4.807 4.527 0.004 0.000 0.270 188 F C 2.167 177.967 175.800 -0.001 0.000 0.894 188 F CA -0.284 57.718 58.000 0.003 0.000 1.128 188 F CB -0.622 38.385 39.000 0.012 0.000 1.011 188 F HN -0.187 nan 8.300 nan 0.000 0.788 189 V N 1.388 121.394 119.914 0.153 0.000 2.219 189 V HA -0.366 3.756 4.120 0.004 0.000 0.248 189 V C 2.420 178.442 176.094 -0.121 0.000 1.053 189 V CA 2.540 64.853 62.300 0.022 0.000 1.009 189 V CB -0.825 30.971 31.823 -0.045 0.000 0.636 189 V HN 0.281 nan 8.190 nan 0.000 0.445 190 K N 0.393 120.501 120.400 -0.486 0.000 2.009 190 K HA -0.194 4.128 4.320 0.004 0.000 0.210 190 K C 0.016 176.615 176.600 -0.000 0.000 1.049 190 K CA 2.109 58.206 56.287 -0.317 0.000 0.929 190 K CB -1.163 31.089 32.500 -0.413 0.000 0.714 190 K HN 0.402 nan 8.250 nan 0.000 0.440 191 P HA -0.126 nan 4.420 nan 0.000 0.215 191 P C 0.848 178.209 177.300 0.102 0.000 1.157 191 P CA 1.901 65.022 63.100 0.035 0.000 0.863 191 P CB -0.038 31.666 31.700 0.005 0.000 0.787 192 A N -1.334 121.606 122.820 0.199 0.000 2.015 192 A HA -0.180 4.142 4.320 0.004 0.000 0.219 192 A C 2.052 179.826 177.584 0.316 0.000 1.163 192 A CA 1.167 53.409 52.037 0.341 0.000 0.646 192 A CB -1.806 17.431 19.000 0.396 0.000 0.806 192 A HN 0.193 nan 8.150 nan 0.000 0.448 193 F N 1.039 121.061 119.950 0.119 0.000 2.206 193 F HA -0.075 4.455 4.527 0.004 0.000 0.298 193 F C 1.995 177.851 175.800 0.093 0.000 1.090 193 F CA 1.945 60.019 58.000 0.123 0.000 1.323 193 F CB -0.078 38.982 39.000 0.099 0.000 1.028 193 F HN 0.351 nan 8.300 nan 0.000 0.492 194 E N -0.200 120.021 120.200 0.035 0.000 2.230 194 E HA -0.110 4.243 4.350 0.004 0.000 0.192 194 E C 1.873 178.365 176.600 -0.179 0.000 0.987 194 E CA 1.043 57.376 56.400 -0.111 0.000 0.841 194 E CB -0.105 29.611 29.700 0.026 0.000 0.783 194 E HN 0.582 nan 8.360 nan 0.000 0.481 195 E N -0.300 119.776 120.200 -0.207 0.000 2.086 195 E HA -0.037 4.315 4.350 0.004 0.000 0.190 195 E C 1.136 177.331 176.600 -0.674 0.000 0.975 195 E CA 0.866 56.968 56.400 -0.496 0.000 0.813 195 E CB 0.179 29.461 29.700 -0.697 0.000 0.768 195 E HN 0.182 nan 8.360 nan 0.000 0.457 196 F N -1.396 118.535 119.950 -0.031 0.000 2.577 196 F HA 0.119 4.649 4.527 0.004 0.000 0.276 196 F C 2.089 177.899 175.800 0.016 0.000 1.032 196 F CA -0.319 57.666 58.000 -0.024 0.000 1.297 196 F CB -0.517 38.350 39.000 -0.221 0.000 1.061 196 F HN 0.119 nan 8.300 nan 0.000 0.680 197 C N 0.955 120.323 119.300 0.113 0.000 2.541 197 C HA -0.034 4.428 4.460 0.004 0.000 0.282 197 C C 2.717 177.669 174.990 -0.063 0.000 1.263 197 C CA 0.795 59.852 59.018 0.065 0.000 1.709 197 C CB -1.127 26.666 27.740 0.089 0.000 2.097 197 C HN 0.492 nan 8.230 nan 0.000 0.480 198 L N 1.035 122.012 121.223 -0.410 0.000 2.051 198 L HA -0.141 4.201 4.340 0.004 0.000 0.214 198 L C -0.556 176.161 176.870 -0.255 0.000 1.076 198 L CA 2.103 56.687 54.840 -0.427 0.000 0.758 198 L CB -1.556 40.196 42.059 -0.511 0.000 0.890 198 L HN 0.320 nan 8.230 nan 0.000 0.433 199 P HA -0.126 nan 4.420 nan 0.000 0.225 199 P C 1.331 178.651 177.300 0.034 0.000 1.148 199 P CA 1.437 64.503 63.100 -0.056 0.000 0.779 199 P CB -0.148 31.557 31.700 0.008 0.000 0.780 200 T N -4.058 110.582 114.554 0.144 0.000 3.081 200 T HA 0.044 4.397 4.350 0.004 0.000 0.255 200 T C 1.712 176.571 174.700 0.265 0.000 1.113 200 T CA 0.180 62.532 62.100 0.419 0.000 1.082 200 T CB -0.454 68.729 68.868 0.526 0.000 0.939 200 T HN 0.066 nan 8.240 nan 0.000 0.506 201 K N 2.303 122.595 120.400 -0.179 0.000 2.113 201 K HA -0.231 4.091 4.320 0.004 0.000 0.208 201 K C 2.164 178.602 176.600 -0.270 0.000 1.047 201 K CA 1.857 57.830 56.287 -0.525 0.000 0.928 201 K CB -0.204 31.736 32.500 -0.933 0.000 0.716 201 K HN 0.597 nan 8.250 nan 0.000 0.446 202 K N -0.859 119.342 120.400 -0.332 0.000 2.360 202 K HA -0.162 4.160 4.320 0.004 0.000 0.201 202 K C 1.279 177.638 176.600 -0.402 0.000 1.046 202 K CA 1.520 57.571 56.287 -0.393 0.000 0.945 202 K CB -0.340 31.852 32.500 -0.513 0.000 0.750 202 K HN 0.206 nan 8.250 nan 0.000 0.464 203 Y N 1.375 121.629 120.300 -0.078 0.000 2.544 203 Y HA 0.269 4.822 4.550 0.005 0.000 0.286 203 Y C 1.284 177.066 175.900 -0.197 0.000 1.141 203 Y CA -0.186 57.836 58.100 -0.130 0.000 1.299 203 Y CB -0.358 38.011 38.460 -0.150 0.000 1.030 203 Y HN 0.121 nan 8.280 nan 0.000 0.543 204 A N 0.563 123.367 122.820 -0.027 0.000 2.425 204 A HA 0.028 4.351 4.320 0.004 0.000 0.242 204 A C 1.067 178.639 177.584 -0.019 0.000 1.077 204 A CA 0.037 52.059 52.037 -0.026 0.000 0.781 204 A CB 0.198 19.317 19.000 0.199 0.000 1.020 204 A HN 0.352 nan 8.150 nan 0.000 0.494 205 D N -0.431 119.960 120.400 -0.016 0.000 2.183 205 D HA 0.086 4.728 4.640 0.004 0.000 0.205 205 D C -0.041 176.256 176.300 -0.004 0.000 0.962 205 D CA 1.471 55.459 54.000 -0.020 0.000 0.849 205 D CB 0.265 41.046 40.800 -0.031 0.000 0.978 205 D HN 0.228 nan 8.370 nan 0.000 0.488 206 V N 1.392 121.328 119.914 0.036 0.000 2.808 206 V HA 0.340 4.463 4.120 0.004 0.000 0.308 206 V C -0.446 175.722 176.094 0.123 0.000 1.099 206 V CA -0.692 61.640 62.300 0.053 0.000 0.920 206 V CB 2.851 34.694 31.823 0.033 0.000 1.014 206 V HN -0.093 nan 8.190 nan 0.000 0.425 207 I N 5.026 125.671 120.570 0.125 0.000 2.339 207 I HA 0.458 4.630 4.170 0.004 0.000 0.290 207 I C -0.456 175.753 176.117 0.153 0.000 0.994 207 I CA -0.347 61.075 61.300 0.203 0.000 1.191 207 I CB 1.515 39.624 38.000 0.181 0.000 1.343 207 I HN 0.451 nan 8.210 nan 0.000 0.458 208 I N 9.134 129.795 120.570 0.152 0.000 2.291 208 I HA 0.250 4.422 4.170 0.004 0.000 0.292 208 I C -2.076 174.096 176.117 0.091 0.000 1.064 208 I CA -1.799 59.558 61.300 0.094 0.000 1.269 208 I CB 0.553 38.591 38.000 0.063 0.000 1.418 208 I HN 0.246 nan 8.210 nan 0.000 0.485 209 P HA 0.159 nan 4.420 nan 0.000 0.279 209 P C -0.352 176.976 177.300 0.048 0.000 1.239 209 P CA -0.236 62.909 63.100 0.074 0.000 0.789 209 P CB 0.738 32.478 31.700 0.066 0.000 0.933 210 R N 0.931 121.455 120.500 0.041 0.000 3.770 210 R HA -0.213 4.130 4.340 0.004 0.000 0.305 210 R C 1.250 177.556 176.300 0.011 0.000 1.184 210 R CA 0.415 56.528 56.100 0.022 0.000 0.823 210 R CB -2.722 27.590 30.300 0.019 0.000 1.285 210 R HN 0.899 nan 8.270 nan 0.000 0.499 211 G N 0.403 109.209 108.800 0.009 0.000 2.672 211 G HA2 -0.424 3.538 3.960 0.004 0.000 0.356 211 G HA3 -0.424 3.538 3.960 0.004 0.000 0.356 211 G C 1.219 176.118 174.900 -0.001 0.000 1.312 211 G CA 1.977 47.074 45.100 -0.005 0.000 0.980 211 G HN 0.778 nan 8.290 nan 0.000 0.540 212 A N -0.866 121.949 122.820 -0.009 0.000 1.927 212 A HA -0.138 4.185 4.320 0.004 0.000 0.220 212 A C 2.062 179.647 177.584 0.002 0.000 1.185 212 A CA 2.710 54.745 52.037 -0.004 0.000 0.639 212 A CB -0.694 18.299 19.000 -0.010 0.000 0.820 212 A HN 0.666 nan 8.150 nan 0.000 0.451 213 D N 0.036 120.437 120.400 0.000 0.000 2.221 213 D HA -0.111 4.531 4.640 0.004 0.000 0.204 213 D C 0.684 176.989 176.300 0.009 0.000 0.982 213 D CA 0.661 54.663 54.000 0.003 0.000 0.857 213 D CB -0.485 40.316 40.800 0.002 0.000 0.934 213 D HN 0.360 nan 8.370 nan 0.000 0.475 214 N N 1.188 119.896 118.700 0.013 0.000 2.498 214 N HA -0.000 4.742 4.740 0.004 0.000 0.277 214 N C 1.045 176.566 175.510 0.018 0.000 1.208 214 N CA 0.012 53.073 53.050 0.018 0.000 1.029 214 N CB 0.061 38.562 38.487 0.024 0.000 1.403 214 N HN 0.181 nan 8.380 nan 0.000 0.500 215 L N 2.016 123.249 121.223 0.016 0.000 2.240 215 L HA -0.083 4.259 4.340 0.004 0.000 0.211 215 L C 2.006 178.888 176.870 0.020 0.000 1.106 215 L CA 0.392 55.243 54.840 0.017 0.000 0.793 215 L CB -0.027 42.041 42.059 0.014 0.000 0.927 215 L HN 0.271 nan 8.230 nan 0.000 0.446 216 V N 0.403 120.328 119.914 0.020 0.000 2.261 216 V HA -0.305 3.818 4.120 0.004 0.000 0.246 216 V C 2.784 178.892 176.094 0.025 0.000 1.047 216 V CA 2.030 64.342 62.300 0.021 0.000 1.015 216 V CB -0.912 30.923 31.823 0.019 0.000 0.642 216 V HN 0.485 nan 8.190 nan 0.000 0.446 217 A N -0.349 122.487 122.820 0.027 0.000 1.930 217 A HA -0.120 4.203 4.320 0.004 0.000 0.217 217 A C 2.164 179.769 177.584 0.035 0.000 1.175 217 A CA 1.698 53.754 52.037 0.031 0.000 0.627 217 A CB -0.560 18.461 19.000 0.035 0.000 0.815 217 A HN 0.521 nan 8.150 nan 0.000 0.443 218 I N -0.025 120.565 120.570 0.034 0.000 2.493 218 I HA -0.193 3.979 4.170 0.004 0.000 0.254 218 I C 1.885 178.025 176.117 0.040 0.000 1.160 218 I CA 0.785 62.107 61.300 0.037 0.000 1.445 218 I CB -0.366 37.652 38.000 0.031 0.000 1.086 218 I HN 0.320 nan 8.210 nan 0.000 0.433 219 N N 0.531 119.251 118.700 0.034 0.000 2.300 219 N HA -0.056 4.687 4.740 0.004 0.000 0.179 219 N C 1.785 177.320 175.510 0.042 0.000 1.016 219 N CA 0.981 54.051 53.050 0.034 0.000 0.876 219 N CB 0.065 38.568 38.487 0.026 0.000 0.979 219 N HN 0.198 nan 8.380 nan 0.000 0.432 220 L N 1.004 122.253 121.223 0.043 0.000 2.109 220 L HA 0.066 4.408 4.340 0.004 0.000 0.207 220 L C 2.104 179.019 176.870 0.076 0.000 1.086 220 L CA 0.820 55.691 54.840 0.051 0.000 0.760 220 L CB -0.411 41.670 42.059 0.036 0.000 0.910 220 L HN 0.097 nan 8.230 nan 0.000 0.437 221 I N -1.833 118.779 120.570 0.071 0.000 2.252 221 I HA -0.235 3.937 4.170 0.004 0.000 0.245 221 I C 2.309 178.503 176.117 0.128 0.000 1.102 221 I CA 0.716 62.076 61.300 0.100 0.000 1.385 221 I CB -0.342 37.708 38.000 0.084 0.000 1.064 221 I HN -0.009 nan 8.210 nan 0.000 0.414 222 V N 0.578 120.544 119.914 0.086 0.000 2.343 222 V HA -0.311 3.811 4.120 0.004 0.000 0.247 222 V C 2.500 178.626 176.094 0.054 0.000 1.051 222 V CA 2.022 64.362 62.300 0.066 0.000 1.036 222 V CB -0.693 31.157 31.823 0.046 0.000 0.654 222 V HN 0.427 nan 8.190 nan 0.000 0.451 223 Q N 0.125 119.960 119.800 0.060 0.000 2.045 223 Q HA -0.272 4.070 4.340 0.004 0.000 0.206 223 Q C 2.306 178.336 176.000 0.051 0.000 0.991 223 Q CA 2.372 58.203 55.803 0.046 0.000 0.851 223 Q CB -0.751 28.019 28.738 0.053 0.000 0.911 223 Q HN 0.782 nan 8.270 nan 0.000 0.418 224 H N -0.296 118.773 119.070 -0.001 0.000 2.387 224 H HA -0.106 4.452 4.556 0.004 0.000 0.299 224 H C 1.937 177.238 175.328 -0.045 0.000 1.099 224 H CA 1.747 57.792 56.048 -0.005 0.000 1.315 224 H CB -0.026 29.752 29.762 0.025 0.000 1.380 224 H HN 0.395 nan 8.280 nan 0.000 0.513 225 I N 0.660 121.215 120.570 -0.024 0.000 2.252 225 I HA -0.272 3.900 4.170 0.004 0.000 0.245 225 I C 2.755 178.721 176.117 -0.251 0.000 1.102 225 I CA 1.152 62.350 61.300 -0.170 0.000 1.385 225 I CB -0.301 37.688 38.000 -0.019 0.000 1.064 225 I HN 0.295 nan 8.210 nan 0.000 0.414 226 Q N 0.458 120.176 119.800 -0.137 0.000 2.079 226 Q HA -0.213 4.129 4.340 0.004 0.000 0.200 226 Q C 1.803 177.715 176.000 -0.146 0.000 0.974 226 Q CA 1.495 57.225 55.803 -0.121 0.000 0.840 226 Q CB -0.037 28.664 28.738 -0.061 0.000 0.898 226 Q HN 0.437 nan 8.270 nan 0.000 0.430 227 D N 0.513 120.820 120.400 -0.154 0.000 2.123 227 D HA -0.148 4.494 4.640 0.004 0.000 0.196 227 D C 1.752 177.932 176.300 -0.200 0.000 0.992 227 D CA 1.032 54.942 54.000 -0.149 0.000 0.833 227 D CB -0.093 40.628 40.800 -0.131 0.000 0.954 227 D HN 0.249 nan 8.370 nan 0.000 0.455 228 I N -0.048 120.328 120.570 -0.323 0.000 2.233 228 I HA -0.214 3.958 4.170 0.004 0.000 0.243 228 I C 2.044 177.996 176.117 -0.275 0.000 1.093 228 I CA 0.416 61.517 61.300 -0.331 0.000 1.380 228 I CB -0.026 37.672 38.000 -0.504 0.000 1.067 228 I HN -0.001 nan 8.210 nan 0.000 0.413 229 L N 0.787 121.820 121.223 -0.317 0.000 2.083 229 L HA -0.194 4.149 4.340 0.004 0.000 0.209 229 L C 2.175 178.968 176.870 -0.127 0.000 1.083 229 L CA 1.754 56.458 54.840 -0.227 0.000 0.752 229 L CB -1.059 40.868 42.059 -0.220 0.000 0.899 229 L HN 0.276 nan 8.230 nan 0.000 0.433 230 N N -0.965 117.668 118.700 -0.113 0.000 2.207 230 N HA 0.073 4.816 4.740 0.004 0.000 0.182 230 N C 0.928 176.401 175.510 -0.061 0.000 1.020 230 N CA 1.160 54.166 53.050 -0.072 0.000 0.858 230 N CB 0.412 38.862 38.487 -0.061 0.000 0.991 230 N HN 0.389 nan 8.380 nan 0.000 0.427 231 G N 0.000 108.757 108.800 -0.073 0.000 5.446 231 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 231 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 231 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925