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 2q4i_1_C DATA FIRST_RESID 20 DATA SEQUENCE KVQELSVYEI NELDRHSPKI LKNAFSLXFG LGDLVPFTNK LYTGDLKKRV DATA SEQUENCE GITAGLCVVI EHVPEKKGER FEATYSFYFG DYGHLSVQGP YLTYEDSFLA DATA SEQUENCE ITGGAGIFEG AYGQVKLQQL VYPTKLFYTF YLKGLANDLP LELTGTPVPP DATA SEQUENCE SKDIEPAPEA KALEPSGVIS NYTN 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.578 176.600 -0.036 0.000 0.988 20 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 20 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 21 V N 4.219 124.123 119.914 -0.018 0.000 2.383 21 V HA 0.303 4.423 4.120 0.000 0.000 0.275 21 V C -0.249 175.841 176.094 -0.006 0.000 1.036 21 V CA -0.481 61.811 62.300 -0.012 0.000 0.889 21 V CB 1.276 33.126 31.823 0.045 0.000 0.985 21 V HN 0.674 nan 8.190 nan 0.000 0.459 22 Q N 3.161 122.937 119.800 -0.040 0.000 2.256 22 Q HA 0.491 4.831 4.340 0.000 0.000 0.257 22 Q C -0.496 175.461 176.000 -0.071 0.000 0.936 22 Q CA -0.470 55.300 55.803 -0.055 0.000 0.903 22 Q CB 2.607 31.292 28.738 -0.088 0.000 1.263 22 Q HN 0.743 nan 8.270 nan 0.000 0.440 23 E N 2.363 122.509 120.200 -0.089 0.000 2.175 23 E HA 0.431 4.781 4.350 0.000 0.000 0.278 23 E C -1.696 174.814 176.600 -0.151 0.000 0.969 23 E CA -0.704 55.582 56.400 -0.189 0.000 0.796 23 E CB 0.953 30.545 29.700 -0.181 0.000 1.104 23 E HN 0.307 nan 8.360 nan 0.000 0.395 24 L N 2.993 124.116 121.223 -0.166 0.000 2.409 24 L HA 0.485 4.825 4.340 0.000 0.000 0.272 24 L C -1.577 175.253 176.870 -0.068 0.000 0.980 24 L CA -0.197 54.590 54.840 -0.088 0.000 0.826 24 L CB 2.180 44.168 42.059 -0.118 0.000 1.268 24 L HN 0.385 nan 8.230 nan 0.000 0.407 25 S N 3.918 119.583 115.700 -0.057 0.000 2.532 25 S HA 0.873 5.343 4.470 0.000 0.000 0.299 25 S C -0.754 173.825 174.600 -0.034 0.000 1.105 25 S CA -0.513 57.572 58.200 -0.193 0.000 1.018 25 S CB 1.728 64.757 63.200 -0.286 0.000 1.021 25 S HN 0.703 nan 8.310 nan 0.000 0.483 26 V N 0.760 120.625 119.914 -0.081 0.000 3.074 26 V HA 0.727 4.847 4.120 0.000 0.000 0.314 26 V C -1.851 174.311 176.094 0.114 0.000 1.117 26 V CA -0.958 61.434 62.300 0.153 0.000 1.014 26 V CB 1.250 33.209 31.823 0.228 0.000 1.057 26 V HN 0.768 nan 8.190 nan 0.000 0.438 27 Y N 0.427 120.940 120.300 0.354 0.000 2.352 27 Y HA 0.587 5.137 4.550 0.000 0.000 0.339 27 Y C 0.275 176.389 175.900 0.358 0.000 0.992 27 Y CA -0.253 58.080 58.100 0.387 0.000 1.100 27 Y CB 1.841 40.498 38.460 0.328 0.000 1.192 27 Y HN 0.870 nan 8.280 nan 0.000 0.458 28 E N 4.881 125.371 120.200 0.482 0.000 2.156 28 E HA 0.585 4.935 4.350 0.000 0.000 0.279 28 E C -1.432 175.343 176.600 0.291 0.000 0.965 28 E CA -0.337 56.279 56.400 0.359 0.000 0.789 28 E CB 0.751 30.660 29.700 0.349 0.000 1.098 28 E HN 0.621 nan 8.360 nan 0.000 0.397 29 I N 3.839 124.569 120.570 0.266 0.000 2.569 29 I HA 0.203 4.373 4.170 0.000 0.000 0.290 29 I C -0.476 175.723 176.117 0.136 0.000 1.088 29 I CA -1.090 60.330 61.300 0.199 0.000 1.047 29 I CB 1.904 40.044 38.000 0.234 0.000 1.237 29 I HN 0.454 nan 8.210 nan 0.000 0.421 30 N N 5.713 124.456 118.700 0.072 0.000 2.437 30 N HA 0.145 4.885 4.740 0.000 0.000 0.243 30 N C 0.115 175.646 175.510 0.036 0.000 1.041 30 N CA 0.062 53.135 53.050 0.038 0.000 0.940 30 N CB 0.851 39.339 38.487 0.003 0.000 1.133 30 N HN 0.605 nan 8.380 nan 0.000 0.506 31 E N 3.842 124.066 120.200 0.041 0.000 2.444 31 E HA 0.131 4.482 4.350 0.000 0.000 0.191 31 E C 0.344 176.943 176.600 -0.001 0.000 1.041 31 E CA -0.150 56.269 56.400 0.031 0.000 0.883 31 E CB 0.131 29.867 29.700 0.060 0.000 1.024 31 E HN 0.611 nan 8.360 nan 0.000 0.470 32 L N 1.030 122.244 121.223 -0.014 0.000 4.496 32 L HA -0.257 4.083 4.340 0.000 0.000 0.419 32 L C 0.322 177.149 176.870 -0.072 0.000 1.139 32 L CA 0.911 55.732 54.840 -0.032 0.000 0.975 32 L CB -1.550 40.498 42.059 -0.018 0.000 2.099 32 L HN 0.296 nan 8.230 nan 0.000 0.818 33 D N -0.912 119.431 120.400 -0.095 0.000 2.433 33 D HA 0.089 4.729 4.640 0.000 0.000 0.211 33 D C 1.291 177.410 176.300 -0.301 0.000 1.114 33 D CA -0.176 53.726 54.000 -0.163 0.000 0.837 33 D CB 0.211 40.957 40.800 -0.090 0.000 0.984 33 D HN 0.406 nan 8.370 nan 0.000 0.505 34 R N 0.241 120.586 120.500 -0.258 0.000 2.586 34 R HA 0.149 4.490 4.340 0.000 0.000 0.336 34 R C -0.193 175.976 176.300 -0.219 0.000 1.060 34 R CA -0.485 55.456 56.100 -0.265 0.000 1.079 34 R CB -0.200 30.049 30.300 -0.086 0.000 1.317 34 R HN 0.147 nan 8.270 nan 0.000 0.568 35 H N -1.528 117.544 119.070 0.004 0.000 2.958 35 H HA -0.168 4.388 4.556 -0.000 0.000 0.274 35 H C -0.286 175.048 175.328 0.011 0.000 1.184 35 H CA 1.019 57.070 56.048 0.005 0.000 1.143 35 H CB -1.631 28.130 29.762 -0.001 0.000 1.297 35 H HN 0.152 nan 8.280 nan 0.000 0.356 36 S N 1.358 117.095 115.700 0.061 0.000 2.537 36 S HA 0.567 5.037 4.470 0.000 0.000 0.301 36 S C -2.038 172.591 174.600 0.050 0.000 1.092 36 S CA -1.051 57.189 58.200 0.067 0.000 1.048 36 S CB 2.221 65.455 63.200 0.057 0.000 1.053 36 S HN 0.150 nan 8.310 nan 0.000 0.501 37 P HA 0.478 nan 4.420 nan 0.000 0.284 37 P C -1.596 175.762 177.300 0.097 0.000 1.287 37 P CA -0.779 62.378 63.100 0.095 0.000 0.824 37 P CB 0.765 32.513 31.700 0.081 0.000 1.180 38 K N 0.831 121.294 120.400 0.104 0.000 2.235 38 K HA 0.421 4.741 4.320 0.000 0.000 0.266 38 K C -0.622 176.055 176.600 0.129 0.000 0.980 38 K CA -0.523 55.823 56.287 0.098 0.000 0.849 38 K CB 0.210 32.754 32.500 0.073 0.000 1.098 38 K HN 0.256 nan 8.250 nan 0.000 0.445 39 I N 6.696 127.351 120.570 0.141 0.000 2.312 39 I HA 0.215 4.385 4.170 0.000 0.000 0.290 39 I C -0.352 175.852 176.117 0.145 0.000 1.008 39 I CA -0.552 60.865 61.300 0.195 0.000 1.226 39 I CB 0.827 38.955 38.000 0.213 0.000 1.371 39 I HN 0.560 nan 8.210 nan 0.000 0.468 40 L N 6.169 127.482 121.223 0.150 0.000 2.353 40 L HA 0.301 4.641 4.340 0.000 0.000 0.269 40 L C 0.298 177.236 176.870 0.113 0.000 1.085 40 L CA -0.689 54.215 54.840 0.107 0.000 0.938 40 L CB 0.238 42.351 42.059 0.091 0.000 1.312 40 L HN 0.432 nan 8.230 nan 0.000 0.429 41 K N 1.996 122.452 120.400 0.093 0.000 2.349 41 K HA 0.146 4.466 4.320 0.000 0.000 0.288 41 K C 0.255 176.875 176.600 0.034 0.000 1.058 41 K CA 0.405 56.734 56.287 0.070 0.000 0.953 41 K CB 0.538 33.059 32.500 0.036 0.000 0.997 41 K HN 0.413 nan 8.250 nan 0.000 0.477 42 N N 1.741 120.436 118.700 -0.008 0.000 2.218 42 N HA 0.187 4.927 4.740 0.000 0.000 0.224 42 N C -0.958 174.371 175.510 -0.301 0.000 1.248 42 N CA -0.179 52.813 53.050 -0.096 0.000 0.875 42 N CB 0.708 39.149 38.487 -0.077 0.000 1.165 42 N HN 0.527 nan 8.380 nan 0.000 0.485 43 A N 0.517 123.205 122.820 -0.219 0.000 2.425 43 A HA 0.266 4.586 4.320 0.000 0.000 0.249 43 A C -0.476 176.974 177.584 -0.224 0.000 1.084 43 A CA -0.077 51.772 52.037 -0.313 0.000 0.781 43 A CB -0.189 18.745 19.000 -0.110 0.000 1.019 43 A HN 0.189 nan 8.150 nan 0.000 0.490 44 F N 1.925 121.881 119.950 0.009 0.000 2.778 44 F HA 0.246 4.773 4.527 0.000 0.000 0.295 44 F C 1.325 177.114 175.800 -0.018 0.000 1.262 44 F CA 0.549 58.548 58.000 -0.003 0.000 1.429 44 F CB -0.773 38.227 39.000 0.000 0.000 1.072 44 F HN 0.421 nan 8.300 nan 0.000 0.514 45 S N -0.574 115.176 115.700 0.083 0.000 2.632 45 S HA 0.734 5.204 4.470 0.000 0.000 0.289 45 S C -0.318 174.259 174.600 -0.039 0.000 1.115 45 S CA -0.726 57.484 58.200 0.018 0.000 0.889 45 S CB 1.007 64.198 63.200 -0.016 0.000 1.116 45 S HN 0.105 nan 8.310 nan 0.000 0.486 49 G N 0.918 109.839 108.800 0.202 0.000 2.608 49 G HA2 0.540 4.500 3.960 0.000 0.000 0.291 49 G HA3 0.540 4.500 3.960 0.000 0.000 0.291 49 G C -2.174 172.753 174.900 0.044 0.000 1.425 49 G CA -1.090 44.058 45.100 0.080 0.000 0.787 49 G HN 0.731 nan 8.290 nan 0.000 0.484 50 L N 0.904 122.130 121.223 0.005 0.000 2.578 50 L HA 0.413 4.753 4.340 0.000 0.000 0.279 50 L C 1.526 178.381 176.870 -0.025 0.000 1.227 50 L CA 2.833 57.670 54.840 -0.004 0.000 0.900 50 L CB 0.637 42.691 42.059 -0.009 0.000 1.144 50 L HN 1.952 nan 8.230 nan 0.000 0.496 51 G N 2.366 111.162 108.800 -0.006 0.000 2.339 51 G HA2 -0.214 3.746 3.960 0.000 0.000 0.209 51 G HA3 -0.214 3.746 3.960 0.000 0.000 0.209 51 G C -0.004 174.909 174.900 0.022 0.000 1.015 51 G CA 0.012 45.095 45.100 -0.028 0.000 0.635 51 G HN 0.626 nan 8.290 nan 0.000 0.499 52 D N 1.347 121.791 120.400 0.072 0.000 2.351 52 D HA 0.575 5.215 4.640 0.000 0.000 0.251 52 D C 0.477 176.883 176.300 0.177 0.000 1.137 52 D CA 0.445 54.542 54.000 0.162 0.000 0.879 52 D CB 1.265 42.254 40.800 0.316 0.000 1.181 52 D HN 0.375 nan 8.370 nan 0.000 0.448 53 L N 1.546 122.874 121.223 0.175 0.000 2.386 53 L HA 0.511 4.851 4.340 0.000 0.000 0.271 53 L C -0.614 176.366 176.870 0.182 0.000 0.993 53 L CA -1.035 53.904 54.840 0.166 0.000 0.819 53 L CB 2.333 44.461 42.059 0.115 0.000 1.294 53 L HN -0.023 nan 8.230 nan 0.000 0.414 54 V N 3.333 123.357 119.914 0.183 0.000 2.398 54 V HA 0.321 4.441 4.120 0.000 0.000 0.282 54 V C -2.384 173.817 176.094 0.178 0.000 1.014 54 V CA -1.501 60.899 62.300 0.167 0.000 0.838 54 V CB 1.669 33.565 31.823 0.122 0.000 1.018 54 V HN 0.542 nan 8.190 nan 0.000 0.432 55 P HA 0.478 nan 4.420 nan 0.000 0.275 55 P C -0.900 176.449 177.300 0.083 0.000 1.227 55 P CA 0.001 63.125 63.100 0.040 0.000 0.781 55 P CB 0.504 32.205 31.700 0.002 0.000 0.906 56 F N -1.168 118.726 119.950 -0.094 0.000 2.662 56 F HA 0.846 5.373 4.527 0.000 0.000 0.312 56 F C -1.154 174.570 175.800 -0.125 0.000 1.113 56 F CA -0.964 56.964 58.000 -0.121 0.000 0.951 56 F CB 1.562 40.440 39.000 -0.203 0.000 1.344 56 F HN 0.253 nan 8.300 nan 0.000 0.462 57 T N 1.883 116.442 114.554 0.009 0.000 4.054 57 T HA 0.393 4.743 4.350 0.000 0.000 0.353 57 T C -1.945 172.781 174.700 0.044 0.000 0.979 57 T CA -0.600 61.459 62.100 -0.067 0.000 1.047 57 T CB 0.353 69.146 68.868 -0.125 0.000 1.121 57 T HN 0.848 nan 8.240 nan 0.000 0.469 58 N N 2.761 121.505 118.700 0.073 0.000 2.741 58 N HA 0.571 5.311 4.740 0.000 0.000 0.310 58 N C -0.584 174.939 175.510 0.021 0.000 1.295 58 N CA -0.792 52.287 53.050 0.050 0.000 0.893 58 N CB 1.220 39.744 38.487 0.062 0.000 1.247 58 N HN 0.580 nan 8.380 nan 0.000 0.596 59 K N 0.386 120.807 120.400 0.035 0.000 2.144 59 K HA 0.432 4.752 4.320 0.000 0.000 0.270 59 K C -0.848 175.763 176.600 0.018 0.000 1.005 59 K CA -0.556 55.712 56.287 -0.032 0.000 0.932 59 K CB 0.873 33.346 32.500 -0.045 0.000 1.021 59 K HN 0.169 nan 8.250 nan 0.000 0.462 60 L N 3.034 124.183 121.223 -0.123 0.000 2.381 60 L HA 0.420 4.760 4.340 0.000 0.000 0.274 60 L C -1.557 175.234 176.870 -0.132 0.000 0.988 60 L CA -0.477 54.356 54.840 -0.011 0.000 0.824 60 L CB 0.967 42.972 42.059 -0.089 0.000 1.263 60 L HN 0.513 nan 8.230 nan 0.000 0.410 61 Y N 0.564 120.946 120.300 0.138 0.000 2.570 61 Y HA 0.561 5.111 4.550 -0.000 0.000 0.345 61 Y C 0.723 176.747 175.900 0.207 0.000 1.014 61 Y CA -0.745 57.439 58.100 0.141 0.000 1.063 61 Y CB 1.916 40.458 38.460 0.138 0.000 1.272 61 Y HN 0.680 nan 8.280 nan 0.000 0.477 62 T N -1.906 112.869 114.554 0.369 0.000 2.791 62 T HA 0.125 4.475 4.350 0.000 0.000 0.323 62 T C 1.373 176.307 174.700 0.390 0.000 1.082 62 T CA 0.027 62.322 62.100 0.325 0.000 1.084 62 T CB 0.813 69.837 68.868 0.259 0.000 0.992 62 T HN 0.898 nan 8.240 nan 0.000 0.547 63 G N 1.143 110.156 108.800 0.354 0.000 2.422 63 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 63 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 63 G C 1.019 176.172 174.900 0.423 0.000 1.146 63 G CA 0.833 46.206 45.100 0.456 0.000 0.769 63 G HN 0.951 nan 8.290 nan 0.000 0.547 64 D N 0.014 120.573 120.400 0.265 0.000 2.352 64 D HA 0.048 4.688 4.640 0.000 0.000 0.232 64 D C 1.528 177.903 176.300 0.126 0.000 1.055 64 D CA -0.285 53.821 54.000 0.176 0.000 0.891 64 D CB -0.377 40.498 40.800 0.125 0.000 0.897 64 D HN 0.325 nan 8.370 nan 0.000 0.529 65 L N -1.616 119.706 121.223 0.166 0.000 4.555 65 L HA -0.356 3.984 4.340 0.000 0.000 0.431 65 L C 1.503 178.398 176.870 0.041 0.000 1.136 65 L CA 1.014 55.884 54.840 0.051 0.000 0.972 65 L CB -1.143 40.829 42.059 -0.145 0.000 1.999 65 L HN 0.153 nan 8.230 nan 0.000 0.900 66 K N -0.127 120.329 120.400 0.094 0.000 2.186 66 K HA 0.075 4.395 4.320 0.000 0.000 0.202 66 K C 0.523 177.189 176.600 0.110 0.000 1.052 66 K CA 0.842 57.176 56.287 0.078 0.000 0.965 66 K CB 0.195 32.740 32.500 0.076 0.000 0.746 66 K HN 0.251 nan 8.250 nan 0.000 0.457 67 K N 1.293 121.793 120.400 0.166 0.000 2.471 67 K HA 0.233 4.553 4.320 0.000 0.000 0.252 67 K C -1.056 175.666 176.600 0.204 0.000 0.938 67 K CA -0.900 55.482 56.287 0.158 0.000 0.796 67 K CB 2.286 34.867 32.500 0.135 0.000 1.161 67 K HN -0.163 nan 8.250 nan 0.000 0.425 68 R N 2.128 122.688 120.500 0.101 0.000 2.351 68 R HA 0.041 4.381 4.340 0.000 0.000 0.318 68 R C 0.578 176.801 176.300 -0.128 0.000 1.055 68 R CA 0.089 56.076 56.100 -0.188 0.000 0.968 68 R CB 0.254 30.314 30.300 -0.401 0.000 0.974 68 R HN 0.537 nan 8.270 nan 0.000 0.439 69 V N 1.618 121.496 119.914 -0.060 0.000 3.263 69 V HA 0.574 4.694 4.120 0.000 0.000 0.248 69 V C 0.905 177.042 176.094 0.072 0.000 1.145 69 V CA 0.892 63.241 62.300 0.081 0.000 1.107 69 V CB -0.317 31.590 31.823 0.141 0.000 0.797 69 V HN 0.821 nan 8.190 nan 0.000 0.467 70 G N 1.061 109.825 108.800 -0.061 0.000 2.441 70 G HA2 0.463 4.423 3.960 0.000 0.000 0.225 70 G HA3 0.463 4.423 3.960 0.000 0.000 0.225 70 G C -1.666 173.186 174.900 -0.079 0.000 1.200 70 G CA -0.011 45.085 45.100 -0.007 0.000 0.947 70 G HN 0.824 nan 8.290 nan 0.000 0.484 71 I N -1.840 118.716 120.570 -0.024 0.000 3.343 71 I HA 0.918 5.088 4.170 0.000 0.000 0.315 71 I C 0.257 176.365 176.117 -0.015 0.000 1.153 71 I CA -1.053 60.229 61.300 -0.029 0.000 0.952 71 I CB 1.253 39.238 38.000 -0.025 0.000 1.287 71 I HN 0.938 nan 8.210 nan 0.000 0.472 72 T N -0.708 113.820 114.554 -0.045 0.000 2.952 72 T HA 0.967 5.317 4.350 0.000 0.000 0.286 72 T C -0.365 174.270 174.700 -0.109 0.000 1.024 72 T CA -0.299 61.732 62.100 -0.114 0.000 1.029 72 T CB 1.449 70.239 68.868 -0.130 0.000 1.094 72 T HN 1.764 nan 8.240 nan 0.000 0.515 73 A N -0.105 122.596 122.820 -0.199 0.000 2.530 73 A HA 0.841 5.161 4.320 0.000 0.000 0.297 73 A C 0.013 177.325 177.584 -0.453 0.000 1.059 73 A CA -0.071 51.754 52.037 -0.353 0.000 0.782 73 A CB 0.855 19.791 19.000 -0.108 0.000 1.301 73 A HN 1.906 nan 8.150 nan 0.000 0.394 74 G N -0.162 108.125 108.800 -0.854 0.000 2.566 74 G HA2 0.595 4.555 3.960 0.000 0.000 0.138 74 G HA3 0.595 4.555 3.960 0.000 0.000 0.138 74 G C -2.071 172.474 174.900 -0.592 0.000 1.133 74 G CA 0.272 45.056 45.100 -0.527 0.000 1.037 74 G HN 2.015 nan 8.290 nan 0.000 0.491 75 L N -0.290 120.842 121.223 -0.151 0.000 2.455 75 L HA 0.810 5.150 4.340 0.000 0.000 0.264 75 L C -1.002 176.072 176.870 0.340 0.000 0.968 75 L CA -0.555 54.351 54.840 0.110 0.000 0.827 75 L CB 1.943 44.049 42.059 0.079 0.000 1.317 75 L HN 0.749 nan 8.230 nan 0.000 0.407 76 C N 4.016 123.497 119.300 0.302 0.000 2.281 76 C HA 0.687 5.147 4.460 0.000 0.000 0.325 76 C C -0.072 175.075 174.990 0.262 0.000 1.282 76 C CA -0.798 58.316 59.018 0.159 0.000 1.640 76 C CB 0.862 28.423 27.740 -0.298 0.000 2.288 76 C HN 0.539 nan 8.230 nan 0.000 0.507 77 V N 5.653 125.747 119.914 0.301 0.000 2.364 77 V HA 0.227 4.347 4.120 0.000 0.000 0.272 77 V C 0.253 176.504 176.094 0.262 0.000 1.036 77 V CA -0.295 62.152 62.300 0.244 0.000 0.880 77 V CB 1.250 33.173 31.823 0.166 0.000 0.991 77 V HN 0.699 nan 8.190 nan 0.000 0.460 78 V N 6.605 126.622 119.914 0.171 0.000 2.572 78 V HA 0.122 4.242 4.120 0.000 0.000 0.291 78 V C 1.053 177.112 176.094 -0.058 0.000 1.039 78 V CA 0.191 62.431 62.300 -0.099 0.000 1.055 78 V CB 1.129 32.900 31.823 -0.088 0.000 0.969 78 V HN 0.673 nan 8.190 nan 0.000 0.482 79 I N 2.596 123.092 120.570 -0.124 0.000 2.729 79 I HA 0.216 4.386 4.170 0.000 0.000 0.256 79 I C 0.911 176.995 176.117 -0.055 0.000 1.115 79 I CA 0.984 62.251 61.300 -0.054 0.000 1.446 79 I CB -0.088 37.889 38.000 -0.039 0.000 1.176 79 I HN 0.941 nan 8.210 nan 0.000 0.446 80 E N -0.321 119.822 120.200 -0.095 0.000 2.419 80 E HA 0.117 4.467 4.350 0.000 0.000 0.285 80 E C -1.192 175.384 176.600 -0.041 0.000 1.079 80 E CA -0.641 55.736 56.400 -0.038 0.000 0.864 80 E CB 1.130 30.815 29.700 -0.024 0.000 1.216 80 E HN 0.086 nan 8.360 nan 0.000 0.428 81 H N 0.839 119.874 119.070 -0.059 0.000 2.615 81 H HA 0.451 5.007 4.556 0.000 0.000 0.363 81 H C -0.816 174.475 175.328 -0.061 0.000 1.148 81 H CA 0.129 56.148 56.048 -0.048 0.000 1.401 81 H CB 1.316 31.076 29.762 -0.003 0.000 1.461 81 H HN 0.292 nan 8.280 nan 0.000 0.588 82 V N 8.108 127.681 119.914 -0.568 0.000 2.325 82 V HA 0.163 4.283 4.120 0.000 0.000 0.280 82 V C -1.576 174.277 176.094 -0.402 0.000 1.016 82 V CA -1.149 60.921 62.300 -0.383 0.000 0.818 82 V CB 1.330 32.907 31.823 -0.410 0.000 1.019 82 V HN 0.865 nan 8.190 nan 0.000 0.434 83 P HA -0.178 nan 4.420 nan 0.000 0.214 83 P C 1.220 178.452 177.300 -0.113 0.000 1.162 83 P CA 1.418 64.503 63.100 -0.024 0.000 0.879 83 P CB 0.351 32.071 31.700 0.034 0.000 0.786 84 E N 0.275 120.388 120.200 -0.145 0.000 2.463 84 E HA -0.151 4.199 4.350 0.000 0.000 0.201 84 E C 1.084 177.543 176.600 -0.235 0.000 1.045 84 E CA 0.967 57.276 56.400 -0.151 0.000 0.872 84 E CB -0.440 29.184 29.700 -0.127 0.000 0.797 84 E HN 0.251 nan 8.360 nan 0.000 0.538 85 K N 0.675 120.847 120.400 -0.380 0.000 2.438 85 K HA 0.154 4.474 4.320 0.000 0.000 0.206 85 K C -0.157 176.202 176.600 -0.401 0.000 1.081 85 K CA -0.220 55.740 56.287 -0.544 0.000 1.053 85 K CB 0.738 32.463 32.500 -1.291 0.000 0.908 85 K HN 0.044 nan 8.250 nan 0.000 0.556 86 K N 0.935 121.179 120.400 -0.260 0.000 3.156 86 K HA -0.196 4.124 4.320 0.000 0.000 0.266 86 K C 0.326 176.836 176.600 -0.151 0.000 0.966 86 K CA 0.705 56.923 56.287 -0.114 0.000 0.719 86 K CB -1.429 31.049 32.500 -0.038 0.000 1.333 86 K HN 0.478 nan 8.250 nan 0.000 0.468 87 G N -0.056 108.538 108.800 -0.343 0.000 2.606 87 G HA2 0.525 4.485 3.960 0.000 0.000 0.300 87 G HA3 0.525 4.485 3.960 0.000 0.000 0.300 87 G C -1.636 173.068 174.900 -0.327 0.000 1.360 87 G CA -0.821 44.173 45.100 -0.176 0.000 0.783 87 G HN 0.022 nan 8.290 nan 0.000 0.484 88 E N -0.242 119.854 120.200 -0.172 0.000 2.256 88 E HA 0.498 4.849 4.350 0.000 0.000 0.267 88 E C -0.823 175.569 176.600 -0.346 0.000 0.892 88 E CA -0.981 55.221 56.400 -0.329 0.000 0.775 88 E CB 2.977 32.339 29.700 -0.563 0.000 1.207 88 E HN 0.551 nan 8.360 nan 0.000 0.420 89 R N 2.033 122.321 120.500 -0.353 0.000 2.265 89 R HA 0.436 4.776 4.340 0.000 0.000 0.328 89 R C -1.186 174.891 176.300 -0.373 0.000 0.969 89 R CA -0.224 55.725 56.100 -0.252 0.000 0.832 89 R CB 0.258 30.499 30.300 -0.098 0.000 1.139 89 R HN 0.282 nan 8.270 nan 0.000 0.457 90 F N 1.529 121.390 119.950 -0.148 0.000 2.483 90 F HA 0.361 4.888 4.527 0.000 0.000 0.329 90 F C 0.138 175.957 175.800 0.031 0.000 1.064 90 F CA -0.770 57.197 58.000 -0.056 0.000 0.986 90 F CB 1.825 40.817 39.000 -0.014 0.000 1.218 90 F HN 0.411 nan 8.300 nan 0.000 0.484 91 E N 1.397 121.767 120.200 0.284 0.000 2.186 91 E HA 0.626 4.976 4.350 0.000 0.000 0.255 91 E C -1.477 175.279 176.600 0.261 0.000 0.881 91 E CA -0.457 56.075 56.400 0.221 0.000 0.752 91 E CB 1.063 30.852 29.700 0.149 0.000 1.176 91 E HN 0.652 nan 8.360 nan 0.000 0.421 92 A N 3.528 126.525 122.820 0.296 0.000 2.304 92 A HA 0.719 5.039 4.320 0.000 0.000 0.323 92 A C -0.510 177.317 177.584 0.404 0.000 1.195 92 A CA -0.593 51.655 52.037 0.351 0.000 0.826 92 A CB 1.265 20.472 19.000 0.346 0.000 1.184 92 A HN 0.530 nan 8.150 nan 0.000 0.496 93 T N 2.780 117.574 114.554 0.400 0.000 2.809 93 T HA 0.674 5.024 4.350 0.000 0.000 0.284 93 T C -0.953 173.987 174.700 0.400 0.000 0.992 93 T CA -0.074 62.211 62.100 0.308 0.000 0.957 93 T CB 0.292 69.271 68.868 0.185 0.000 0.942 93 T HN 0.813 nan 8.240 nan 0.000 0.439 94 Y N -0.475 119.879 120.300 0.090 0.000 2.818 94 Y HA 0.760 5.310 4.550 0.000 0.000 0.341 94 Y C -1.078 174.821 175.900 -0.002 0.000 1.283 94 Y CA -1.307 56.787 58.100 -0.010 0.000 1.075 94 Y CB 0.623 39.072 38.460 -0.018 0.000 1.370 94 Y HN 0.438 nan 8.280 nan 0.000 0.448 95 S N 0.153 115.880 115.700 0.045 0.000 2.632 95 S HA 0.734 5.204 4.470 0.000 0.000 0.289 95 S C -1.784 172.643 174.600 -0.287 0.000 1.115 95 S CA -0.793 57.345 58.200 -0.104 0.000 0.889 95 S CB 1.469 64.526 63.200 -0.239 0.000 1.116 95 S HN 0.478 nan 8.310 nan 0.000 0.486 96 F N 1.598 121.363 119.950 -0.309 0.000 2.449 96 F HA 0.490 5.017 4.527 0.000 0.000 0.342 96 F C -0.913 174.636 175.800 -0.418 0.000 1.127 96 F CA -0.609 57.232 58.000 -0.265 0.000 0.975 96 F CB 1.023 39.936 39.000 -0.145 0.000 1.146 96 F HN 0.446 nan 8.300 nan 0.000 0.444 97 Y N 3.118 123.443 120.300 0.041 0.000 2.328 97 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 97 Y C -0.337 175.570 175.900 0.013 0.000 0.966 97 Y CA -0.916 57.264 58.100 0.132 0.000 1.136 97 Y CB 0.901 39.385 38.460 0.041 0.000 1.170 97 Y HN 0.509 nan 8.280 nan 0.000 0.470 98 F N 2.135 122.276 119.950 0.318 0.000 2.925 98 F HA 0.404 4.931 4.527 0.000 0.000 0.302 98 F C 1.278 177.273 175.800 0.325 0.000 1.189 98 F CA 0.016 58.216 58.000 0.334 0.000 1.346 98 F CB 0.028 39.283 39.000 0.424 0.000 0.954 98 F HN 0.839 nan 8.300 nan 0.000 0.506 99 G N 0.740 109.758 108.800 0.364 0.000 2.550 99 G HA2 -0.377 3.584 3.960 0.000 0.000 0.277 99 G HA3 -0.377 3.584 3.960 0.000 0.000 0.277 99 G C 0.616 175.619 174.900 0.172 0.000 1.190 99 G CA 0.423 45.647 45.100 0.206 0.000 0.971 99 G HN 0.272 nan 8.290 nan 0.000 0.559 100 D N -0.336 120.081 120.400 0.028 0.000 2.350 100 D HA 0.069 4.709 4.640 0.000 0.000 0.216 100 D C 2.061 178.374 176.300 0.022 0.000 0.968 100 D CA 1.044 55.032 54.000 -0.019 0.000 0.894 100 D CB -0.152 40.573 40.800 -0.125 0.000 0.909 100 D HN 0.415 nan 8.370 nan 0.000 0.520 101 Y N 0.190 120.563 120.300 0.120 0.000 2.242 101 Y HA 0.132 4.682 4.550 0.000 0.000 0.291 101 Y C 1.976 177.921 175.900 0.075 0.000 1.137 101 Y CA 1.074 59.197 58.100 0.038 0.000 1.181 101 Y CB -0.252 38.220 38.460 0.019 0.000 0.989 101 Y HN 0.035 nan 8.280 nan 0.000 0.527 102 G N -1.460 107.594 108.800 0.423 0.000 2.236 102 G HA2 0.114 4.074 3.960 0.000 0.000 0.231 102 G HA3 0.114 4.074 3.960 0.000 0.000 0.231 102 G C -1.223 174.026 174.900 0.582 0.000 1.334 102 G CA -0.423 44.933 45.100 0.427 0.000 1.137 102 G HN 0.549 nan 8.290 nan 0.000 0.482 103 H N -0.929 118.343 119.070 0.336 0.000 3.014 103 H HA 0.719 5.275 4.556 0.000 0.000 0.337 103 H C -1.929 173.313 175.328 -0.144 0.000 1.320 103 H CA -0.894 55.179 56.048 0.043 0.000 1.128 103 H CB 1.182 30.743 29.762 -0.335 0.000 1.862 103 H HN 0.728 nan 8.280 nan 0.000 0.536 104 L N 2.225 123.200 121.223 -0.412 0.000 2.365 104 L HA 0.413 4.753 4.340 0.000 0.000 0.273 104 L C 0.224 177.062 176.870 -0.053 0.000 1.000 104 L CA -0.838 53.727 54.840 -0.458 0.000 0.819 104 L CB 2.120 43.738 42.059 -0.735 0.000 1.284 104 L HN 0.793 nan 8.230 nan 0.000 0.418 105 S N 1.819 117.506 115.700 -0.022 0.000 2.654 105 S HA 0.866 5.336 4.470 0.000 0.000 0.283 105 S C -0.366 174.254 174.600 0.033 0.000 1.180 105 S CA -0.709 57.539 58.200 0.081 0.000 1.021 105 S CB 2.170 65.443 63.200 0.122 0.000 1.018 105 S HN 0.534 nan 8.310 nan 0.000 0.532 106 V N -1.410 118.493 119.914 -0.018 0.000 3.147 106 V HA 0.901 5.021 4.120 0.000 0.000 0.306 106 V C -1.693 174.387 176.094 -0.024 0.000 1.209 106 V CA -0.779 61.490 62.300 -0.051 0.000 1.023 106 V CB 1.624 33.352 31.823 -0.157 0.000 1.059 106 V HN 1.012 nan 8.190 nan 0.000 0.435 107 Q N 0.802 120.621 119.800 0.031 0.000 2.284 107 Q HA 0.851 5.191 4.340 0.000 0.000 0.269 107 Q C -0.529 175.538 176.000 0.112 0.000 1.026 107 Q CA 0.669 56.526 55.803 0.091 0.000 0.831 107 Q CB 1.844 30.634 28.738 0.087 0.000 1.322 107 Q HN 2.219 nan 8.270 nan 0.000 0.419 108 G N 2.473 111.366 108.800 0.155 0.000 2.327 108 G HA2 0.318 4.278 3.960 0.000 0.000 0.291 108 G HA3 0.318 4.278 3.960 0.000 0.000 0.291 108 G C -3.131 171.883 174.900 0.190 0.000 1.290 108 G CA -0.503 44.689 45.100 0.153 0.000 0.857 108 G HN 0.522 nan 8.290 nan 0.000 0.520 109 P HA 0.372 nan 4.420 nan 0.000 0.286 109 P C -1.692 175.738 177.300 0.217 0.000 1.269 109 P CA -0.115 63.083 63.100 0.164 0.000 0.787 109 P CB 1.157 32.916 31.700 0.099 0.000 0.920 110 Y N 5.500 125.852 120.300 0.087 0.000 2.328 110 Y HA 0.391 4.941 4.550 0.000 0.000 0.333 110 Y C -1.591 174.317 175.900 0.013 0.000 0.958 110 Y CA -1.643 56.477 58.100 0.034 0.000 1.167 110 Y CB 0.860 39.319 38.460 -0.001 0.000 1.151 110 Y HN 0.154 nan 8.280 nan 0.000 0.470 111 L N 6.784 127.824 121.223 -0.305 0.000 2.287 111 L HA 0.251 4.591 4.340 0.000 0.000 0.287 111 L C 1.377 177.747 176.870 -0.834 0.000 1.022 111 L CA -0.118 54.310 54.840 -0.687 0.000 0.814 111 L CB 1.321 42.882 42.059 -0.830 0.000 1.217 111 L HN 0.882 nan 8.230 nan 0.000 0.420 112 T N -0.564 113.488 114.554 -0.837 0.000 3.113 112 T HA -0.136 4.214 4.350 0.000 0.000 0.263 112 T C 1.139 175.585 174.700 -0.422 0.000 1.143 112 T CA 0.972 62.668 62.100 -0.674 0.000 1.090 112 T CB -0.341 68.048 68.868 -0.800 0.000 0.922 112 T HN 0.591 nan 8.240 nan 0.000 0.521 113 Y N 0.891 121.023 120.300 -0.280 0.000 2.445 113 Y HA 0.541 5.091 4.550 0.000 0.000 0.247 113 Y C 0.278 176.117 175.900 -0.102 0.000 1.129 113 Y CA -1.154 56.837 58.100 -0.183 0.000 1.251 113 Y CB 0.102 38.453 38.460 -0.183 0.000 1.176 113 Y HN 0.539 nan 8.280 nan 0.000 0.522 114 E N -0.733 119.209 120.200 -0.430 0.000 2.423 114 E HA 0.267 4.617 4.350 0.000 0.000 0.280 114 E C -1.669 174.825 176.600 -0.176 0.000 1.030 114 E CA -1.034 55.250 56.400 -0.194 0.000 0.812 114 E CB 1.098 30.745 29.700 -0.088 0.000 1.313 114 E HN -0.080 nan 8.360 nan 0.000 0.456 115 D N 0.951 121.306 120.400 -0.076 0.000 2.339 115 D HA 0.366 5.006 4.640 0.000 0.000 0.245 115 D C -0.205 176.073 176.300 -0.037 0.000 1.115 115 D CA 0.134 54.096 54.000 -0.064 0.000 0.917 115 D CB 1.497 42.274 40.800 -0.038 0.000 1.192 115 D HN 0.537 nan 8.370 nan 0.000 0.428 116 S N -0.292 115.380 115.700 -0.047 0.000 2.720 116 S HA 0.713 5.183 4.470 0.000 0.000 0.287 116 S C -1.142 173.462 174.600 0.007 0.000 1.168 116 S CA -0.953 57.277 58.200 0.050 0.000 0.832 116 S CB 1.071 64.299 63.200 0.046 0.000 1.166 116 S HN 0.286 nan 8.310 nan 0.000 0.493 117 F N 0.325 120.279 119.950 0.007 0.000 2.482 117 F HA 0.673 5.201 4.527 0.000 0.000 0.331 117 F C -0.770 175.047 175.800 0.029 0.000 1.115 117 F CA -0.755 57.250 58.000 0.009 0.000 0.955 117 F CB 1.753 40.751 39.000 -0.004 0.000 1.136 117 F HN 0.389 nan 8.300 nan 0.000 0.452 118 L N 3.151 124.458 121.223 0.140 0.000 2.334 118 L HA 0.700 5.040 4.340 0.000 0.000 0.276 118 L C -0.049 176.883 176.870 0.103 0.000 1.014 118 L CA -0.638 54.274 54.840 0.120 0.000 0.815 118 L CB 1.762 43.884 42.059 0.105 0.000 1.268 118 L HN 0.662 nan 8.230 nan 0.000 0.428 119 A N 3.843 126.724 122.820 0.101 0.000 2.409 119 A HA 0.545 4.865 4.320 0.000 0.000 0.262 119 A C -0.068 177.558 177.584 0.071 0.000 1.113 119 A CA -0.245 51.849 52.037 0.095 0.000 0.790 119 A CB -0.275 18.777 19.000 0.087 0.000 1.046 119 A HN 0.636 nan 8.150 nan 0.000 0.496 120 I N 2.557 123.178 120.570 0.086 0.000 2.441 120 I HA 0.117 4.287 4.170 0.000 0.000 0.287 120 I C 1.566 177.730 176.117 0.079 0.000 1.049 120 I CA 0.168 61.515 61.300 0.078 0.000 1.381 120 I CB 1.466 39.525 38.000 0.099 0.000 1.409 120 I HN 0.870 nan 8.210 nan 0.000 0.523 121 T N 1.099 115.686 114.554 0.056 0.000 3.044 121 T HA 0.458 4.808 4.350 0.000 0.000 0.250 121 T C 0.642 175.372 174.700 0.049 0.000 1.081 121 T CA 0.130 62.264 62.100 0.057 0.000 1.040 121 T CB 0.355 69.256 68.868 0.054 0.000 0.962 121 T HN 0.903 nan 8.240 nan 0.000 0.506 122 G N -1.197 107.618 108.800 0.026 0.000 2.337 122 G HA2 0.496 4.456 3.960 0.000 0.000 0.298 122 G HA3 0.496 4.456 3.960 0.000 0.000 0.298 122 G C -0.770 174.074 174.900 -0.094 0.000 1.335 122 G CA -0.358 44.743 45.100 0.002 0.000 0.875 122 G HN 0.701 nan 8.290 nan 0.000 0.579 123 G N -1.648 107.076 108.800 -0.127 0.000 2.788 123 G HA2 1.085 5.045 3.960 0.000 0.000 0.293 123 G HA3 1.085 5.045 3.960 0.000 0.000 0.293 123 G C -0.874 173.880 174.900 -0.243 0.000 1.392 123 G CA 0.354 45.285 45.100 -0.281 0.000 0.810 123 G HN 2.165 nan 8.290 nan 0.000 0.508 124 A N -1.746 120.916 122.820 -0.264 0.000 2.572 124 A HA 1.033 5.353 4.320 0.000 0.000 0.295 124 A C 0.533 178.147 177.584 0.049 0.000 1.072 124 A CA 0.558 52.564 52.037 -0.052 0.000 0.691 124 A CB 1.182 20.230 19.000 0.080 0.000 1.291 124 A HN 2.747 nan 8.150 nan 0.000 0.404 125 G N 0.302 109.127 108.800 0.041 0.000 2.509 125 G HA2 -0.140 3.820 3.960 0.000 0.000 0.256 125 G HA3 -0.140 3.820 3.960 0.000 0.000 0.256 125 G C 1.084 175.922 174.900 -0.103 0.000 1.152 125 G CA 0.865 45.977 45.100 0.020 0.000 0.951 125 G HN 2.197 nan 8.290 nan 0.000 0.559 126 I N -1.735 118.684 120.570 -0.252 0.000 2.916 126 I HA 0.267 4.437 4.170 0.000 0.000 0.267 126 I C 1.954 177.682 176.117 -0.647 0.000 1.263 126 I CA 1.649 62.663 61.300 -0.477 0.000 1.471 126 I CB -0.328 37.272 38.000 -0.668 0.000 1.089 126 I HN 0.193 nan 8.210 nan 0.000 0.468 127 F N 1.477 121.302 119.950 -0.209 0.000 2.660 127 F HA 0.298 4.825 4.527 -0.000 0.000 0.302 127 F C 1.246 176.931 175.800 -0.192 0.000 1.103 127 F CA -0.526 57.316 58.000 -0.263 0.000 1.340 127 F CB -0.411 38.366 39.000 -0.373 0.000 1.048 127 F HN 0.058 nan 8.300 nan 0.000 0.551 128 E N 1.109 121.291 120.200 -0.029 0.000 2.415 128 E HA 0.183 4.533 4.350 0.000 0.000 0.263 128 E C 1.302 177.901 176.600 -0.002 0.000 0.995 128 E CA 1.089 57.479 56.400 -0.016 0.000 0.915 128 E CB 0.659 30.349 29.700 -0.018 0.000 0.951 128 E HN 0.566 nan 8.360 nan 0.000 0.449 129 G N 2.961 111.775 108.800 0.023 0.000 2.195 129 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 129 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 129 G C 0.443 175.419 174.900 0.127 0.000 0.984 129 G CA 0.313 45.453 45.100 0.065 0.000 0.633 129 G HN 0.926 nan 8.290 nan 0.000 0.525 130 A N -0.043 122.818 122.820 0.068 0.000 2.531 130 A HA 0.639 4.959 4.320 0.000 0.000 0.236 130 A C 0.019 177.694 177.584 0.152 0.000 1.062 130 A CA 1.182 53.247 52.037 0.046 0.000 0.760 130 A CB -0.002 18.982 19.000 -0.027 0.000 0.995 130 A HN 1.997 nan 8.150 nan 0.000 0.501 131 Y N -1.310 118.989 120.300 -0.003 0.000 2.705 131 Y HA 0.757 5.307 4.550 0.000 0.000 0.332 131 Y C 0.236 176.161 175.900 0.041 0.000 1.221 131 Y CA -0.526 57.582 58.100 0.013 0.000 1.059 131 Y CB 0.461 38.927 38.460 0.010 0.000 1.298 131 Y HN 1.953 nan 8.280 nan 0.000 0.459 132 G N 0.803 109.724 108.800 0.203 0.000 2.265 132 G HA2 0.359 4.319 3.960 0.000 0.000 0.246 132 G HA3 0.359 4.319 3.960 0.000 0.000 0.246 132 G C -1.925 173.064 174.900 0.149 0.000 1.299 132 G CA -0.350 44.818 45.100 0.113 0.000 1.117 132 G HN 1.296 nan 8.290 nan 0.000 0.485 133 Q N -1.764 118.145 119.800 0.181 0.000 2.544 133 Q HA 0.814 5.154 4.340 0.000 0.000 0.291 133 Q C -1.678 174.465 176.000 0.238 0.000 1.068 133 Q CA -1.103 54.833 55.803 0.221 0.000 0.785 133 Q CB 2.755 31.660 28.738 0.279 0.000 1.481 133 Q HN 1.759 nan 8.270 nan 0.000 0.430 134 V N 0.475 120.444 119.914 0.093 0.000 2.808 134 V HA 0.498 4.618 4.120 0.000 0.000 0.308 134 V C -1.465 174.351 176.094 -0.465 0.000 1.099 134 V CA -0.672 61.470 62.300 -0.263 0.000 0.920 134 V CB 2.085 33.368 31.823 -0.900 0.000 1.014 134 V HN 0.844 nan 8.190 nan 0.000 0.425 135 K N 5.527 125.469 120.400 -0.764 0.000 2.205 135 K HA 0.570 4.890 4.320 0.000 0.000 0.279 135 K C -1.141 175.093 176.600 -0.610 0.000 1.027 135 K CA -0.552 55.041 56.287 -1.157 0.000 0.932 135 K CB 1.362 33.208 32.500 -1.090 0.000 1.032 135 K HN 0.755 nan 8.250 nan 0.000 0.466 136 L N 4.439 125.348 121.223 -0.523 0.000 2.305 136 L HA 0.323 4.663 4.340 0.000 0.000 0.284 136 L C -1.228 175.397 176.870 -0.408 0.000 1.013 136 L CA -0.397 54.087 54.840 -0.593 0.000 0.819 136 L CB 1.361 43.214 42.059 -0.343 0.000 1.227 136 L HN 0.722 nan 8.230 nan 0.000 0.417 137 Q N 4.592 124.152 119.800 -0.400 0.000 2.341 137 Q HA 0.265 4.605 4.340 0.000 0.000 0.268 137 Q C -1.128 174.807 176.000 -0.108 0.000 1.013 137 Q CA -0.364 55.346 55.803 -0.156 0.000 0.798 137 Q CB 2.255 30.992 28.738 -0.002 0.000 1.253 137 Q HN 0.547 nan 8.270 nan 0.000 0.457 138 Q N 4.246 124.024 119.800 -0.036 0.000 2.349 138 Q HA 0.177 4.517 4.340 0.000 0.000 0.254 138 Q C -0.167 175.872 176.000 0.065 0.000 0.980 138 Q CA -0.038 55.784 55.803 0.032 0.000 0.924 138 Q CB 0.655 29.462 28.738 0.116 0.000 1.209 138 Q HN 0.808 nan 8.270 nan 0.000 0.445 139 L N 3.157 124.430 121.223 0.084 0.000 2.168 139 L HA 0.175 4.515 4.340 0.000 0.000 0.203 139 L C 0.090 177.013 176.870 0.090 0.000 1.078 139 L CA 0.316 55.208 54.840 0.087 0.000 0.780 139 L CB 0.493 42.621 42.059 0.114 0.000 0.939 139 L HN 0.360 nan 8.230 nan 0.000 0.451 140 V N -0.827 119.150 119.914 0.105 0.000 2.569 140 V HA 0.207 4.327 4.120 0.000 0.000 0.301 140 V C -1.156 175.033 176.094 0.159 0.000 1.044 140 V CA -0.770 61.596 62.300 0.110 0.000 0.874 140 V CB 1.780 33.643 31.823 0.067 0.000 1.002 140 V HN 0.010 nan 8.190 nan 0.000 0.424 141 Y N 9.141 129.479 120.300 0.063 0.000 2.480 141 Y HA 0.578 5.128 4.550 0.000 0.000 0.341 141 Y C -1.781 174.166 175.900 0.079 0.000 1.031 141 Y CA -2.036 56.115 58.100 0.085 0.000 1.295 141 Y CB 1.330 39.851 38.460 0.102 0.000 1.162 141 Y HN 0.512 nan 8.280 nan 0.000 0.523 142 P HA 0.166 nan 4.420 nan 0.000 0.318 142 P C 0.216 177.483 177.300 -0.055 0.000 1.768 142 P CA -0.039 63.029 63.100 -0.053 0.000 1.403 142 P CB 0.274 31.872 31.700 -0.169 0.000 1.750 143 T N -3.216 111.324 114.554 -0.023 0.000 3.057 143 T HA 0.218 4.568 4.350 0.000 0.000 0.254 143 T C 0.644 175.368 174.700 0.040 0.000 1.094 143 T CA 0.350 62.447 62.100 -0.004 0.000 1.088 143 T CB 0.061 68.925 68.868 -0.006 0.000 0.934 143 T HN 0.002 nan 8.240 nan 0.000 0.497 144 K N 0.984 121.422 120.400 0.064 0.000 2.545 144 K HA 0.634 4.954 4.320 0.000 0.000 0.252 144 K C -1.827 174.850 176.600 0.127 0.000 0.948 144 K CA -0.639 55.718 56.287 0.117 0.000 0.827 144 K CB 2.115 34.682 32.500 0.112 0.000 1.128 144 K HN 0.054 nan 8.250 nan 0.000 0.429 145 L N 2.556 123.875 121.223 0.159 0.000 2.371 145 L HA 0.605 4.945 4.340 0.000 0.000 0.262 145 L C -1.104 175.837 176.870 0.119 0.000 1.006 145 L CA -0.771 54.098 54.840 0.048 0.000 0.818 145 L CB 1.380 43.369 42.059 -0.116 0.000 1.354 145 L HN 0.490 nan 8.230 nan 0.000 0.415 146 F N 1.524 121.301 119.950 -0.288 0.000 2.539 146 F HA 0.668 5.195 4.527 -0.000 0.000 0.318 146 F C -1.262 174.261 175.800 -0.462 0.000 1.135 146 F CA -0.592 57.166 58.000 -0.402 0.000 0.915 146 F CB 1.079 39.783 39.000 -0.493 0.000 1.176 146 F HN 0.290 nan 8.300 nan 0.000 0.440 147 Y N 1.863 121.657 120.300 -0.844 0.000 2.675 147 Y HA 0.740 5.290 4.550 0.000 0.000 0.328 147 Y C -0.124 175.188 175.900 -0.979 0.000 1.092 147 Y CA -0.982 56.665 58.100 -0.756 0.000 1.190 147 Y CB 2.340 40.392 38.460 -0.680 0.000 1.350 147 Y HN 0.419 nan 8.280 nan 0.000 0.525 148 T N 1.723 115.942 114.554 -0.559 0.000 3.355 148 T HA 0.346 4.696 4.350 0.000 0.000 0.324 148 T C -1.275 173.083 174.700 -0.570 0.000 0.932 148 T CA -0.772 61.001 62.100 -0.545 0.000 1.032 148 T CB -0.176 68.403 68.868 -0.482 0.000 1.027 148 T HN 0.247 nan 8.240 nan 0.000 0.456 149 F N 1.545 121.201 119.950 -0.490 0.000 2.389 149 F HA 0.381 4.908 4.527 0.000 0.000 0.337 149 F C 0.622 176.118 175.800 -0.508 0.000 1.112 149 F CA -0.525 57.236 58.000 -0.399 0.000 1.192 149 F CB 0.774 39.536 39.000 -0.398 0.000 1.185 149 F HN 0.577 nan 8.300 nan 0.000 0.552 150 Y N 2.365 122.715 120.300 0.084 0.000 2.774 150 Y HA 0.330 4.880 4.550 0.000 0.000 0.305 150 Y C -0.025 175.853 175.900 -0.037 0.000 1.067 150 Y CA -0.663 57.453 58.100 0.026 0.000 1.304 150 Y CB -0.380 38.107 38.460 0.046 0.000 1.209 150 Y HN 0.260 nan 8.280 nan 0.000 0.543 151 L N 1.672 122.901 121.223 0.010 0.000 2.795 151 L HA -0.187 4.153 4.340 0.000 0.000 0.290 151 L C 0.132 176.892 176.870 -0.184 0.000 1.206 151 L CA 1.123 55.904 54.840 -0.098 0.000 0.919 151 L CB -0.089 41.894 42.059 -0.126 0.000 1.227 151 L HN 0.278 nan 8.230 nan 0.000 0.483 152 K N 1.858 122.025 120.400 -0.389 0.000 2.281 152 K HA 0.605 4.925 4.320 0.000 0.000 0.242 152 K C 0.833 177.083 176.600 -0.584 0.000 0.971 152 K CA -0.228 55.688 56.287 -0.619 0.000 0.834 152 K CB 1.935 33.700 32.500 -1.224 0.000 1.181 152 K HN 0.690 nan 8.250 nan 0.000 0.435 153 G N 0.503 109.146 108.800 -0.262 0.000 2.195 153 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 153 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 153 G C -0.252 174.645 174.900 -0.005 0.000 0.984 153 G CA -0.342 44.777 45.100 0.031 0.000 0.633 153 G HN 0.315 nan 8.290 nan 0.000 0.525 154 L N 1.158 122.337 121.223 -0.074 0.000 2.453 154 L HA 0.618 4.958 4.340 0.000 0.000 0.272 154 L C 1.947 178.770 176.870 -0.078 0.000 1.182 154 L CA 1.090 55.874 54.840 -0.094 0.000 0.858 154 L CB 0.991 42.960 42.059 -0.151 0.000 1.120 154 L HN 0.439 nan 8.230 nan 0.000 0.474 155 A N 3.457 126.230 122.820 -0.078 0.000 2.015 155 A HA 0.001 4.321 4.320 0.000 0.000 0.219 155 A C 0.919 178.460 177.584 -0.073 0.000 1.163 155 A CA 1.053 53.054 52.037 -0.060 0.000 0.646 155 A CB -0.341 18.627 19.000 -0.053 0.000 0.806 155 A HN 0.779 nan 8.150 nan 0.000 0.448 156 N N -0.508 118.128 118.700 -0.106 0.000 2.761 156 N HA 0.240 4.980 4.740 0.000 0.000 0.283 156 N C -1.660 173.774 175.510 -0.128 0.000 1.377 156 N CA -0.674 52.313 53.050 -0.105 0.000 0.791 156 N CB 0.806 39.227 38.487 -0.110 0.000 1.540 156 N HN 0.069 nan 8.380 nan 0.000 0.539 157 D N 0.995 121.329 120.400 -0.111 0.000 2.341 157 D HA 0.213 4.853 4.640 0.000 0.000 0.245 157 D C 0.416 176.612 176.300 -0.173 0.000 1.106 157 D CA -0.015 53.913 54.000 -0.119 0.000 0.905 157 D CB 1.178 41.927 40.800 -0.085 0.000 1.202 157 D HN 0.239 nan 8.370 nan 0.000 0.426 158 L N 2.493 123.599 121.223 -0.194 0.000 2.483 158 L HA 0.084 4.424 4.340 0.000 0.000 0.276 158 L C -1.832 174.894 176.870 -0.240 0.000 1.213 158 L CA -1.286 53.389 54.840 -0.274 0.000 0.843 158 L CB -0.202 41.719 42.059 -0.231 0.000 1.107 158 L HN 0.129 nan 8.230 nan 0.000 0.487 159 P HA -0.026 nan 4.420 nan 0.000 0.264 159 P C 0.744 177.976 177.300 -0.115 0.000 1.183 159 P CA 0.077 63.043 63.100 -0.223 0.000 0.763 159 P CB 0.474 31.923 31.700 -0.419 0.000 0.807 160 L N 2.717 123.916 121.223 -0.040 0.000 2.127 160 L HA -0.198 4.142 4.340 0.000 0.000 0.211 160 L C 2.113 178.993 176.870 0.016 0.000 1.089 160 L CA 1.643 56.475 54.840 -0.013 0.000 0.757 160 L CB -0.671 41.392 42.059 0.006 0.000 0.899 160 L HN 0.552 nan 8.230 nan 0.000 0.434 161 E N 0.426 120.655 120.200 0.048 0.000 2.478 161 E HA -0.151 4.199 4.350 0.000 0.000 0.198 161 E C 1.926 178.584 176.600 0.097 0.000 1.046 161 E CA 0.592 57.046 56.400 0.089 0.000 0.870 161 E CB -0.026 29.759 29.700 0.141 0.000 0.818 161 E HN 0.560 nan 8.360 nan 0.000 0.527 162 L N 1.018 122.264 121.223 0.039 0.000 2.416 162 L HA 0.078 4.418 4.340 0.000 0.000 0.216 162 L C 1.350 178.253 176.870 0.056 0.000 1.098 162 L CA 0.954 55.829 54.840 0.058 0.000 0.840 162 L CB 0.269 42.296 42.059 -0.054 0.000 0.981 162 L HN 0.197 nan 8.230 nan 0.000 0.462 163 T N -1.983 112.585 114.554 0.023 0.000 3.278 163 T HA 0.457 4.807 4.350 0.000 0.000 0.246 163 T C 0.393 175.120 174.700 0.044 0.000 1.281 163 T CA -0.488 61.627 62.100 0.024 0.000 1.281 163 T CB 0.248 69.107 68.868 -0.015 0.000 1.064 163 T HN 0.106 nan 8.240 nan 0.000 0.628 164 G N 0.526 109.370 108.800 0.073 0.000 2.451 164 G HA2 0.500 4.460 3.960 0.000 0.000 0.303 164 G HA3 0.500 4.460 3.960 0.000 0.000 0.303 164 G C -0.096 174.858 174.900 0.089 0.000 1.166 164 G CA -0.684 44.461 45.100 0.074 0.000 0.884 164 G HN 0.370 nan 8.290 nan 0.000 0.514 165 T N 2.984 117.584 114.554 0.076 0.000 2.905 165 T HA 0.199 4.549 4.350 0.000 0.000 0.299 165 T C -1.754 173.015 174.700 0.114 0.000 1.024 165 T CA 0.057 62.206 62.100 0.082 0.000 1.151 165 T CB 0.870 69.773 68.868 0.059 0.000 0.987 165 T HN 0.258 nan 8.240 nan 0.000 0.535 166 P HA 0.344 nan 4.420 nan 0.000 0.279 166 P C -0.560 176.816 177.300 0.127 0.000 1.282 166 P CA -0.699 62.525 63.100 0.206 0.000 0.788 166 P CB 0.508 32.381 31.700 0.288 0.000 1.139 167 V N 1.535 121.544 119.914 0.158 0.000 2.686 167 V HA 0.219 4.339 4.120 0.000 0.000 0.295 167 V C -2.049 174.034 176.094 -0.017 0.000 1.057 167 V CA -1.593 60.731 62.300 0.040 0.000 1.012 167 V CB 0.475 32.268 31.823 -0.050 0.000 1.006 167 V HN 0.547 nan 8.190 nan 0.000 0.477 168 P HA 0.140 nan 4.420 nan 0.000 0.259 168 P C -2.527 174.704 177.300 -0.116 0.000 1.211 168 P CA -0.876 62.172 63.100 -0.087 0.000 0.810 168 P CB -0.444 31.222 31.700 -0.056 0.000 0.815 169 P HA -0.075 nan 4.420 nan 0.000 0.252 169 P C -0.134 177.123 177.300 -0.071 0.000 1.147 169 P CA 1.176 64.153 63.100 -0.206 0.000 0.779 169 P CB -0.024 31.502 31.700 -0.291 0.000 0.733 170 S N 1.950 117.637 115.700 -0.022 0.000 2.588 170 S HA 0.322 4.792 4.470 0.000 0.000 0.269 170 S C 0.686 175.285 174.600 -0.001 0.000 1.157 170 S CA -0.871 57.318 58.200 -0.017 0.000 0.824 170 S CB 1.428 64.607 63.200 -0.036 0.000 1.126 170 S HN 0.369 nan 8.310 nan 0.000 0.464 171 K N -0.217 120.185 120.400 0.003 0.000 2.515 171 K HA 0.050 4.370 4.320 0.000 0.000 0.196 171 K C -0.143 176.446 176.600 -0.017 0.000 1.038 171 K CA 1.196 57.489 56.287 0.009 0.000 0.967 171 K CB -0.335 32.176 32.500 0.017 0.000 0.780 171 K HN 0.498 nan 8.250 nan 0.000 0.483 172 D N 1.538 121.914 120.400 -0.039 0.000 2.369 172 D HA 0.089 4.729 4.640 0.000 0.000 0.211 172 D C 0.513 176.750 176.300 -0.104 0.000 1.077 172 D CA -0.217 53.747 54.000 -0.060 0.000 0.842 172 D CB -0.021 40.748 40.800 -0.051 0.000 0.947 172 D HN 0.362 nan 8.370 nan 0.000 0.509 173 I N -0.367 120.117 120.570 -0.144 0.000 2.813 173 I HA 0.147 4.317 4.170 0.000 0.000 0.287 173 I C 0.221 176.176 176.117 -0.269 0.000 1.196 173 I CA 0.165 61.310 61.300 -0.259 0.000 1.421 173 I CB 0.563 38.280 38.000 -0.472 0.000 1.365 173 I HN -0.286 nan 8.210 nan 0.000 0.591 174 E N 4.395 124.416 120.200 -0.300 0.000 2.366 174 E HA 0.460 4.810 4.350 0.000 0.000 0.278 174 E C -2.667 173.719 176.600 -0.357 0.000 0.923 174 E CA -1.631 54.595 56.400 -0.291 0.000 0.761 174 E CB 1.753 31.338 29.700 -0.191 0.000 1.231 174 E HN 0.528 nan 8.360 nan 0.000 0.443 175 P HA 0.168 nan 4.420 nan 0.000 0.272 175 P C -0.481 176.671 177.300 -0.247 0.000 1.230 175 P CA -0.311 62.477 63.100 -0.520 0.000 0.788 175 P CB 0.539 31.654 31.700 -0.975 0.000 0.949 176 A N 3.551 126.284 122.820 -0.145 0.000 2.483 176 A HA 0.194 4.514 4.320 0.000 0.000 0.238 176 A C -1.204 176.349 177.584 -0.052 0.000 1.070 176 A CA -0.755 51.240 52.037 -0.070 0.000 0.770 176 A CB -1.176 17.811 19.000 -0.022 0.000 1.008 176 A HN 0.395 nan 8.150 nan 0.000 0.497 177 P HA -0.149 nan 4.420 nan 0.000 0.216 177 P C 0.829 178.124 177.300 -0.008 0.000 1.150 177 P CA 1.576 64.661 63.100 -0.025 0.000 0.843 177 P CB 0.164 31.851 31.700 -0.021 0.000 0.787 178 E N -0.691 119.508 120.200 -0.002 0.000 2.204 178 E HA -0.075 4.275 4.350 0.000 0.000 0.194 178 E C 2.059 178.664 176.600 0.008 0.000 0.989 178 E CA 1.271 57.673 56.400 0.004 0.000 0.824 178 E CB -0.872 28.833 29.700 0.008 0.000 0.756 178 E HN 0.179 nan 8.360 nan 0.000 0.477 179 A N 0.931 123.770 122.820 0.032 0.000 1.874 179 A HA -0.136 4.184 4.320 0.000 0.000 0.214 179 A C 2.055 179.714 177.584 0.126 0.000 1.189 179 A CA 1.387 53.476 52.037 0.086 0.000 0.615 179 A CB -0.304 18.808 19.000 0.188 0.000 0.830 179 A HN 0.108 nan 8.150 nan 0.000 0.443 180 K N -0.146 120.324 120.400 0.117 0.000 2.097 180 K HA -0.051 4.269 4.320 0.000 0.000 0.206 180 K C 1.869 178.493 176.600 0.040 0.000 1.049 180 K CA 1.153 57.511 56.287 0.117 0.000 0.933 180 K CB -0.259 32.267 32.500 0.044 0.000 0.717 180 K HN 0.357 nan 8.250 nan 0.000 0.442 181 A N 0.912 123.740 122.820 0.013 0.000 2.206 181 A HA 0.073 4.393 4.320 0.000 0.000 0.211 181 A C 0.904 178.475 177.584 -0.021 0.000 1.158 181 A CA 0.604 52.640 52.037 -0.001 0.000 0.761 181 A CB -0.402 18.597 19.000 -0.001 0.000 0.801 181 A HN 0.518 nan 8.150 nan 0.000 0.473 182 L N -1.114 120.072 121.223 -0.062 0.000 3.865 182 L HA -0.222 4.118 4.340 0.000 0.000 0.408 182 L C -0.239 176.598 176.870 -0.055 0.000 1.209 182 L CA 0.149 54.908 54.840 -0.136 0.000 0.940 182 L CB -2.213 39.774 42.059 -0.120 0.000 1.971 182 L HN 0.527 nan 8.230 nan 0.000 0.899 183 E N 0.266 120.448 120.200 -0.029 0.000 2.373 183 E HA 0.096 4.446 4.350 0.000 0.000 0.263 183 E C -1.264 175.338 176.600 0.003 0.000 1.073 183 E CA -1.680 54.719 56.400 -0.002 0.000 0.894 183 E CB 0.674 30.376 29.700 0.003 0.000 1.008 183 E HN -0.023 nan 8.360 nan 0.000 0.420 184 P HA -0.270 nan 4.420 nan 0.000 0.218 184 P C 1.256 178.574 177.300 0.030 0.000 1.154 184 P CA 1.757 64.876 63.100 0.033 0.000 0.872 184 P CB 0.100 31.820 31.700 0.032 0.000 0.790 185 S N -2.123 113.592 115.700 0.025 0.000 2.603 185 S HA 0.107 4.577 4.470 0.000 0.000 0.220 185 S C 1.716 176.334 174.600 0.030 0.000 0.967 185 S CA 0.715 58.933 58.200 0.029 0.000 0.920 185 S CB -1.007 62.209 63.200 0.025 0.000 0.773 185 S HN 0.207 nan 8.310 nan 0.000 0.529 186 G N 0.834 109.644 108.800 0.016 0.000 3.324 186 G HA2 0.460 4.420 3.960 0.000 0.000 0.251 186 G HA3 0.460 4.420 3.960 0.000 0.000 0.251 186 G C 0.028 174.921 174.900 -0.011 0.000 1.072 186 G CA 0.334 45.443 45.100 0.015 0.000 0.787 186 G HN 0.868 nan 8.290 nan 0.000 0.537 187 V N -0.989 118.915 119.914 -0.016 0.000 2.925 187 V HA 0.751 4.871 4.120 0.000 0.000 0.311 187 V C 0.028 176.168 176.094 0.077 0.000 1.104 187 V CA -1.691 60.581 62.300 -0.048 0.000 0.954 187 V CB 1.796 33.485 31.823 -0.223 0.000 1.022 187 V HN 0.288 nan 8.190 nan 0.000 0.427 188 I N 1.256 121.909 120.570 0.138 0.000 3.079 188 I HA 0.624 4.794 4.170 0.000 0.000 0.295 188 I C 0.831 177.037 176.117 0.147 0.000 1.094 188 I CA 0.015 61.407 61.300 0.153 0.000 1.295 188 I CB 1.371 39.497 38.000 0.209 0.000 1.443 188 I HN 0.976 nan 8.210 nan 0.000 0.607 189 S N 2.879 118.599 115.700 0.033 0.000 2.531 189 S HA 0.103 4.573 4.470 0.000 0.000 0.279 189 S C 0.490 175.085 174.600 -0.009 0.000 1.305 189 S CA -0.279 57.928 58.200 0.011 0.000 1.058 189 S CB 0.057 63.224 63.200 -0.055 0.000 0.899 189 S HN 0.886 nan 8.310 nan 0.000 0.493 190 N N 1.323 120.010 118.700 -0.022 0.000 2.727 190 N HA -0.191 4.549 4.740 0.000 0.000 0.249 190 N C -0.313 175.116 175.510 -0.134 0.000 1.048 190 N CA 1.206 54.175 53.050 -0.135 0.000 0.714 190 N CB -2.167 36.256 38.487 -0.106 0.000 0.959 190 N HN 0.934 nan 8.380 nan 0.000 0.544 191 Y N -1.159 119.141 120.300 -0.001 0.000 2.904 191 Y HA 0.121 4.671 4.550 -0.000 0.000 0.336 191 Y C 0.958 176.858 175.900 0.001 0.000 1.263 191 Y CA -0.444 57.666 58.100 0.016 0.000 1.547 191 Y CB 0.042 38.500 38.460 -0.002 0.000 1.272 191 Y HN 0.016 nan 8.280 nan 0.000 0.596 192 T N 4.589 119.184 114.554 0.067 0.000 2.919 192 T HA 0.239 4.589 4.350 0.000 0.000 0.302 192 T C -0.193 174.495 174.700 -0.019 0.000 1.031 192 T CA -0.201 61.879 62.100 -0.034 0.000 1.127 192 T CB 0.553 69.446 68.868 0.042 0.000 0.952 192 T HN 0.826 nan 8.240 nan 0.000 0.540 193 N N 0.000 118.636 118.700 -0.107 0.000 1.763 193 N HA 0.000 4.740 4.740 0.000 0.000 0.220 193 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 193 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667