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 2dio_1_B DATA FIRST_RESID 15 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.570 176.600 -0.050 0.000 0.988 15 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 15 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 16 V N 4.146 124.043 119.914 -0.028 0.000 2.383 16 V HA 0.357 4.477 4.120 -0.000 0.000 0.275 16 V C -0.697 175.389 176.094 -0.013 0.000 1.036 16 V CA -0.255 62.035 62.300 -0.017 0.000 0.889 16 V CB 1.191 33.040 31.823 0.043 0.000 0.985 16 V HN 0.214 nan 8.190 nan 0.000 0.459 17 Q N 3.446 123.222 119.800 -0.041 0.000 2.322 17 Q HA 0.457 4.797 4.340 -0.000 0.000 0.265 17 Q C -0.484 175.468 176.000 -0.080 0.000 0.985 17 Q CA -0.449 55.319 55.803 -0.058 0.000 0.849 17 Q CB 2.780 31.466 28.738 -0.087 0.000 1.274 17 Q HN 0.794 nan 8.270 nan 0.000 0.449 18 E N 2.980 123.124 120.200 -0.094 0.000 2.249 18 E HA 0.432 4.782 4.350 -0.000 0.000 0.280 18 E C -1.586 174.927 176.600 -0.146 0.000 1.016 18 E CA -0.708 55.578 56.400 -0.191 0.000 0.830 18 E CB 0.880 30.464 29.700 -0.194 0.000 1.081 18 E HN 0.347 nan 8.360 nan 0.000 0.395 19 L N 3.216 124.347 121.223 -0.154 0.000 2.476 19 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 19 L C -1.502 175.348 176.870 -0.034 0.000 0.965 19 L CA -0.177 54.613 54.840 -0.084 0.000 0.845 19 L CB 2.053 44.025 42.059 -0.144 0.000 1.259 19 L HN 0.430 nan 8.230 nan 0.000 0.403 20 S N 3.261 118.936 115.700 -0.042 0.000 2.537 20 S HA 0.948 5.418 4.470 -0.000 0.000 0.301 20 S C -0.851 173.748 174.600 -0.000 0.000 1.092 20 S CA -0.414 57.693 58.200 -0.156 0.000 1.048 20 S CB 1.863 64.922 63.200 -0.235 0.000 1.053 20 S HN 0.722 nan 8.310 nan 0.000 0.501 21 V N 0.393 120.268 119.914 -0.066 0.000 3.049 21 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 21 V C -2.026 174.149 176.094 0.134 0.000 1.148 21 V CA -1.012 61.391 62.300 0.171 0.000 0.990 21 V CB 1.111 33.097 31.823 0.272 0.000 1.039 21 V HN 0.787 nan 8.190 nan 0.000 0.430 22 Y N 0.810 121.338 120.300 0.380 0.000 2.330 22 Y HA 0.620 5.170 4.550 -0.000 0.000 0.336 22 Y C 0.437 176.577 175.900 0.400 0.000 1.036 22 Y CA -0.127 58.220 58.100 0.413 0.000 1.125 22 Y CB 1.778 40.447 38.460 0.348 0.000 1.194 22 Y HN 0.866 nan 8.280 nan 0.000 0.469 23 E N 4.634 125.158 120.200 0.539 0.000 2.151 23 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 23 E C -1.468 175.332 176.600 0.333 0.000 0.936 23 E CA -0.383 56.264 56.400 0.412 0.000 0.777 23 E CB 0.768 30.740 29.700 0.453 0.000 1.108 23 E HN 0.612 nan 8.360 nan 0.000 0.401 24 I N 3.903 124.649 120.570 0.293 0.000 2.499 24 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 24 I C -0.496 175.713 176.117 0.153 0.000 1.048 24 I CA -1.079 60.355 61.300 0.222 0.000 1.062 24 I CB 1.814 39.962 38.000 0.248 0.000 1.238 24 I HN 0.430 nan 8.210 nan 0.000 0.426 25 N N 5.604 124.355 118.700 0.085 0.000 2.415 25 N HA 0.118 4.858 4.740 -0.000 0.000 0.246 25 N C 0.230 175.765 175.510 0.041 0.000 1.078 25 N CA 0.148 53.226 53.050 0.046 0.000 0.942 25 N CB 0.681 39.171 38.487 0.004 0.000 1.140 25 N HN 0.555 nan 8.380 nan 0.000 0.501 26 E N 3.676 123.905 120.200 0.048 0.000 2.437 26 E HA 0.130 4.480 4.350 -0.000 0.000 0.189 26 E C 0.283 176.887 176.600 0.006 0.000 1.054 26 E CA -0.097 56.325 56.400 0.035 0.000 0.874 26 E CB 0.007 29.744 29.700 0.061 0.000 1.011 26 E HN 0.616 nan 8.360 nan 0.000 0.474 27 L N 0.980 122.199 121.223 -0.006 0.000 4.291 27 L HA -0.248 4.092 4.340 -0.000 0.000 0.413 27 L C 0.095 176.936 176.870 -0.047 0.000 1.162 27 L CA 0.842 55.671 54.840 -0.019 0.000 0.961 27 L CB -1.460 40.593 42.059 -0.009 0.000 2.095 27 L HN 0.306 nan 8.230 nan 0.000 0.838 28 D N -1.084 119.273 120.400 -0.071 0.000 2.535 28 D HA 0.154 4.794 4.640 -0.000 0.000 0.229 28 D C 1.104 177.261 176.300 -0.237 0.000 1.238 28 D CA -0.342 53.581 54.000 -0.128 0.000 0.824 28 D CB 0.291 41.046 40.800 -0.075 0.000 1.045 28 D HN 0.404 nan 8.370 nan 0.000 0.500 29 R N -0.393 119.972 120.500 -0.226 0.000 2.600 29 R HA 0.205 4.545 4.340 -0.000 0.000 0.392 29 R C -0.358 175.830 176.300 -0.186 0.000 1.032 29 R CA -0.452 55.503 56.100 -0.241 0.000 1.139 29 R CB -0.241 30.003 30.300 -0.093 0.000 1.400 29 R HN 0.162 nan 8.270 nan 0.000 0.566 30 H N -1.409 117.661 119.070 0.001 0.000 3.047 30 H HA -0.175 4.381 4.556 -0.000 0.000 0.263 30 H C -0.205 175.129 175.328 0.009 0.000 1.168 30 H CA 0.893 56.942 56.048 0.003 0.000 1.152 30 H CB -1.157 28.603 29.762 -0.003 0.000 1.278 30 H HN 0.080 nan 8.280 nan 0.000 0.339 31 S N 1.065 116.811 115.700 0.077 0.000 2.501 31 S HA 0.480 4.950 4.470 -0.000 0.000 0.301 31 S C -2.216 172.408 174.600 0.040 0.000 1.096 31 S CA -1.411 56.829 58.200 0.068 0.000 1.063 31 S CB 1.391 64.629 63.200 0.062 0.000 1.042 31 S HN 0.177 nan 8.310 nan 0.000 0.494 32 P HA 0.416 nan 4.420 nan 0.000 0.278 32 P C -1.499 175.850 177.300 0.082 0.000 1.266 32 P CA -0.713 62.427 63.100 0.067 0.000 0.807 32 P CB 0.556 32.265 31.700 0.016 0.000 1.094 33 K N 1.280 121.736 120.400 0.094 0.000 2.316 33 K HA 0.427 4.747 4.320 -0.000 0.000 0.267 33 K C -0.912 175.754 176.600 0.110 0.000 1.025 33 K CA -0.484 55.856 56.287 0.088 0.000 0.896 33 K CB -0.614 31.927 32.500 0.068 0.000 1.124 33 K HN 0.218 nan 8.250 nan 0.000 0.451 34 I N 5.417 126.064 120.570 0.129 0.000 2.337 34 I HA 0.157 4.326 4.170 -0.000 0.000 0.291 34 I C -0.729 175.471 176.117 0.139 0.000 1.046 34 I CA -0.411 60.999 61.300 0.185 0.000 1.324 34 I CB 0.723 38.871 38.000 0.247 0.000 1.409 34 I HN 0.386 nan 8.210 nan 0.000 0.494 35 L N 7.371 128.680 121.223 0.142 0.000 2.270 35 L HA 0.327 4.667 4.340 -0.000 0.000 0.286 35 L C 0.167 177.108 176.870 0.117 0.000 1.059 35 L CA -0.652 54.250 54.840 0.103 0.000 0.839 35 L CB 0.239 42.349 42.059 0.085 0.000 1.221 35 L HN 0.349 nan 8.230 nan 0.000 0.431 36 K N 2.863 123.317 120.400 0.090 0.000 2.285 36 K HA 0.339 4.659 4.320 -0.000 0.000 0.286 36 K C 0.577 177.202 176.600 0.042 0.000 1.072 36 K CA 0.321 56.654 56.287 0.078 0.000 0.913 36 K CB 0.348 32.875 32.500 0.046 0.000 1.067 36 K HN 0.422 nan 8.250 nan 0.000 0.479 37 N N 2.065 120.778 118.700 0.023 0.000 2.211 37 N HA 0.090 4.830 4.740 -0.000 0.000 0.216 37 N C -0.511 174.913 175.510 -0.144 0.000 1.240 37 N CA -0.122 52.903 53.050 -0.041 0.000 0.895 37 N CB 0.701 39.161 38.487 -0.044 0.000 1.102 37 N HN 0.506 nan 8.380 nan 0.000 0.498 38 A N 0.620 123.375 122.820 -0.109 0.000 2.407 38 A HA 0.335 4.655 4.320 -0.000 0.000 0.248 38 A C 0.765 178.283 177.584 -0.111 0.000 1.082 38 A CA -0.294 51.628 52.037 -0.192 0.000 0.785 38 A CB -0.173 18.792 19.000 -0.058 0.000 1.020 38 A HN 0.156 nan 8.150 nan 0.000 0.489 39 F N 1.421 121.382 119.950 0.019 0.000 2.333 39 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 39 F C 1.680 177.475 175.800 -0.007 0.000 1.083 39 F CA 0.870 58.874 58.000 0.007 0.000 1.395 39 F CB -0.122 38.882 39.000 0.006 0.000 1.056 39 F HN 0.547 nan 8.300 nan 0.000 0.529 40 S N 0.529 116.308 115.700 0.132 0.000 2.610 40 S HA 0.405 4.875 4.470 -0.000 0.000 0.273 40 S C -0.257 174.337 174.600 -0.010 0.000 1.274 40 S CA -1.041 57.191 58.200 0.052 0.000 1.023 40 S CB 1.770 64.983 63.200 0.020 0.000 0.962 40 S HN -0.011 nan 8.310 nan 0.000 0.523 44 G N 1.070 109.991 108.800 0.202 0.000 2.645 44 G HA2 0.558 4.518 3.960 -0.000 0.000 0.292 44 G HA3 0.558 4.518 3.960 -0.000 0.000 0.292 44 G C -2.105 172.825 174.900 0.050 0.000 1.415 44 G CA -1.099 44.055 45.100 0.090 0.000 0.785 44 G HN 0.674 nan 8.290 nan 0.000 0.483 45 L N 0.926 122.155 121.223 0.010 0.000 2.540 45 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 45 L C 1.470 178.322 176.870 -0.030 0.000 1.212 45 L CA 2.701 57.538 54.840 -0.006 0.000 0.893 45 L CB 0.615 42.668 42.059 -0.010 0.000 1.138 45 L HN 1.765 nan 8.230 nan 0.000 0.491 46 G N 2.454 111.249 108.800 -0.008 0.000 2.391 46 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.204 46 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.204 46 G C -0.050 174.867 174.900 0.028 0.000 1.012 46 G CA -0.041 45.044 45.100 -0.024 0.000 0.651 46 G HN 0.598 nan 8.290 nan 0.000 0.494 47 D N 1.361 121.808 120.400 0.078 0.000 2.351 47 D HA 0.592 5.232 4.640 -0.000 0.000 0.251 47 D C 0.489 176.881 176.300 0.153 0.000 1.137 47 D CA 0.406 54.501 54.000 0.158 0.000 0.879 47 D CB 1.339 42.329 40.800 0.317 0.000 1.181 47 D HN 0.381 nan 8.370 nan 0.000 0.448 48 L N 1.286 122.599 121.223 0.151 0.000 2.365 48 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 48 L C -0.565 176.390 176.870 0.142 0.000 1.000 48 L CA -1.056 53.864 54.840 0.133 0.000 0.819 48 L CB 2.276 44.393 42.059 0.096 0.000 1.284 48 L HN -0.002 nan 8.230 nan 0.000 0.418 49 V N 2.675 122.662 119.914 0.122 0.000 2.380 49 V HA 0.279 4.399 4.120 -0.000 0.000 0.268 49 V C -2.372 173.807 176.094 0.142 0.000 1.008 49 V CA -1.515 60.845 62.300 0.100 0.000 0.823 49 V CB 1.199 33.016 31.823 -0.011 0.000 1.053 49 V HN 0.556 nan 8.190 nan 0.000 0.446 50 P HA 0.355 nan 4.420 nan 0.000 0.268 50 P C -0.724 176.672 177.300 0.159 0.000 1.205 50 P CA 0.243 63.397 63.100 0.089 0.000 0.771 50 P CB 0.333 32.046 31.700 0.023 0.000 0.858 51 F N -1.405 118.476 119.950 -0.114 0.000 2.686 51 F HA 0.820 5.347 4.527 0.000 0.000 0.311 51 F C -1.158 174.565 175.800 -0.129 0.000 1.128 51 F CA -0.918 57.001 58.000 -0.134 0.000 0.946 51 F CB 1.599 40.468 39.000 -0.218 0.000 1.336 51 F HN 0.252 nan 8.300 nan 0.000 0.457 52 T N 1.727 116.267 114.554 -0.024 0.000 3.578 52 T HA 0.415 4.765 4.350 -0.000 0.000 0.343 52 T C -1.985 172.727 174.700 0.020 0.000 1.126 52 T CA -0.602 61.429 62.100 -0.114 0.000 1.092 52 T CB 0.612 69.384 68.868 -0.159 0.000 1.160 52 T HN 0.824 nan 8.240 nan 0.000 0.469 53 N N 2.893 121.622 118.700 0.050 0.000 2.531 53 N HA 0.541 5.281 4.740 -0.000 0.000 0.290 53 N C -0.647 174.874 175.510 0.018 0.000 1.257 53 N CA -0.790 52.292 53.050 0.053 0.000 0.863 53 N CB 1.518 40.061 38.487 0.093 0.000 1.320 53 N HN 0.577 nan 8.380 nan 0.000 0.538 54 K N 0.388 120.808 120.400 0.032 0.000 2.185 54 K HA 0.377 4.697 4.320 -0.000 0.000 0.271 54 K C -0.756 175.825 176.600 -0.032 0.000 1.013 54 K CA -0.449 55.810 56.287 -0.047 0.000 0.943 54 K CB 0.726 33.186 32.500 -0.067 0.000 0.998 54 K HN 0.190 nan 8.250 nan 0.000 0.468 55 L N 3.377 124.489 121.223 -0.186 0.000 2.349 55 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 55 L C -1.584 175.152 176.870 -0.224 0.000 0.996 55 L CA -0.365 54.424 54.840 -0.084 0.000 0.825 55 L CB 0.802 42.783 42.059 -0.129 0.000 1.243 55 L HN 0.495 nan 8.230 nan 0.000 0.412 56 Y N 0.815 121.198 120.300 0.138 0.000 2.549 56 Y HA 0.596 5.146 4.550 0.000 0.000 0.339 56 Y C 0.889 176.924 175.900 0.225 0.000 1.053 56 Y CA -0.763 57.429 58.100 0.153 0.000 1.105 56 Y CB 1.573 40.123 38.460 0.149 0.000 1.258 56 Y HN 0.670 nan 8.280 nan 0.000 0.478 57 T N -2.014 112.770 114.554 0.382 0.000 2.855 57 T HA 0.111 4.461 4.350 -0.000 0.000 0.322 57 T C 1.374 176.326 174.700 0.419 0.000 1.088 57 T CA -0.026 62.278 62.100 0.341 0.000 1.104 57 T CB 0.747 69.774 68.868 0.265 0.000 0.996 57 T HN 0.912 nan 8.240 nan 0.000 0.549 58 G N 0.813 109.838 108.800 0.374 0.000 2.443 58 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 58 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 58 G C 1.087 176.275 174.900 0.480 0.000 1.131 58 G CA 0.763 46.157 45.100 0.490 0.000 0.775 58 G HN 0.943 nan 8.290 nan 0.000 0.547 59 D N -0.132 120.446 120.400 0.297 0.000 2.349 59 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 59 D C 1.609 177.992 176.300 0.138 0.000 1.029 59 D CA -0.272 53.845 54.000 0.194 0.000 0.879 59 D CB -0.270 40.611 40.800 0.136 0.000 0.906 59 D HN 0.303 nan 8.370 nan 0.000 0.528 60 L N -1.576 119.753 121.223 0.176 0.000 4.884 60 L HA -0.335 4.005 4.340 -0.000 0.000 0.430 60 L C 1.514 178.408 176.870 0.041 0.000 1.087 60 L CA 1.166 56.036 54.840 0.050 0.000 1.033 60 L CB -1.242 40.723 42.059 -0.157 0.000 2.030 60 L HN 0.109 nan 8.230 nan 0.000 0.762 61 K N 0.019 120.475 120.400 0.094 0.000 2.228 61 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 61 K C 0.473 177.142 176.600 0.115 0.000 1.051 61 K CA 0.933 57.267 56.287 0.079 0.000 0.960 61 K CB 0.132 32.678 32.500 0.076 0.000 0.743 61 K HN 0.279 nan 8.250 nan 0.000 0.458 62 K N 0.901 121.410 120.400 0.182 0.000 2.468 62 K HA 0.257 4.577 4.320 -0.000 0.000 0.252 62 K C -1.056 175.690 176.600 0.244 0.000 0.932 62 K CA -0.988 55.407 56.287 0.179 0.000 0.794 62 K CB 2.308 34.899 32.500 0.152 0.000 1.241 62 K HN -0.178 nan 8.250 nan 0.000 0.428 63 R N 1.731 122.294 120.500 0.104 0.000 2.401 63 R HA 0.050 4.390 4.340 -0.000 0.000 0.299 63 R C 0.593 176.845 176.300 -0.079 0.000 1.064 63 R CA 0.062 56.041 56.100 -0.202 0.000 1.000 63 R CB 0.520 30.560 30.300 -0.433 0.000 0.973 63 R HN 0.577 nan 8.270 nan 0.000 0.438 64 V N 1.556 121.432 119.914 -0.063 0.000 3.085 64 V HA 0.582 4.702 4.120 -0.000 0.000 0.245 64 V C 0.813 176.940 176.094 0.056 0.000 1.114 64 V CA 1.200 63.544 62.300 0.074 0.000 1.108 64 V CB -0.190 31.705 31.823 0.119 0.000 0.798 64 V HN 0.864 nan 8.190 nan 0.000 0.471 65 G N 1.171 109.936 108.800 -0.059 0.000 2.600 65 G HA2 0.347 4.307 3.960 -0.000 0.000 0.103 65 G HA3 0.347 4.307 3.960 -0.000 0.000 0.103 65 G C -1.145 173.714 174.900 -0.068 0.000 1.090 65 G CA -0.157 44.942 45.100 -0.002 0.000 1.090 65 G HN 1.146 nan 8.290 nan 0.000 0.500 66 I N -1.631 118.922 120.570 -0.028 0.000 3.195 66 I HA 0.836 5.006 4.170 -0.000 0.000 0.313 66 I C -0.185 175.921 176.117 -0.017 0.000 1.237 66 I CA -0.750 60.530 61.300 -0.033 0.000 0.963 66 I CB 2.004 39.978 38.000 -0.044 0.000 1.278 66 I HN 0.785 nan 8.210 nan 0.000 0.460 67 T N 0.152 114.666 114.554 -0.066 0.000 2.952 67 T HA 0.911 5.261 4.350 -0.000 0.000 0.286 67 T C -0.360 174.236 174.700 -0.174 0.000 1.024 67 T CA -0.618 61.390 62.100 -0.153 0.000 1.029 67 T CB 1.784 70.556 68.868 -0.159 0.000 1.094 67 T HN 1.373 nan 8.240 nan 0.000 0.515 68 A N 0.111 122.777 122.820 -0.257 0.000 2.512 68 A HA 0.877 5.197 4.320 -0.000 0.000 0.294 68 A C -0.000 177.305 177.584 -0.466 0.000 1.054 68 A CA -0.090 51.711 52.037 -0.393 0.000 0.756 68 A CB 0.980 19.892 19.000 -0.147 0.000 1.293 68 A HN 1.879 nan 8.150 nan 0.000 0.395 69 G N -0.301 108.004 108.800 -0.824 0.000 2.399 69 G HA2 0.589 4.549 3.960 -0.000 0.000 0.256 69 G HA3 0.589 4.549 3.960 -0.000 0.000 0.256 69 G C -2.277 172.344 174.900 -0.465 0.000 1.236 69 G CA 0.131 44.941 45.100 -0.483 0.000 0.914 69 G HN 1.876 nan 8.290 nan 0.000 0.482 70 L N -0.120 121.084 121.223 -0.031 0.000 2.436 70 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 70 L C -0.784 176.254 176.870 0.280 0.000 0.974 70 L CA -0.570 54.360 54.840 0.151 0.000 0.826 70 L CB 1.787 43.901 42.059 0.091 0.000 1.291 70 L HN 0.746 nan 8.230 nan 0.000 0.406 71 C N 4.222 123.648 119.300 0.209 0.000 2.295 71 C HA 0.684 5.144 4.460 -0.000 0.000 0.331 71 C C -0.044 175.055 174.990 0.182 0.000 1.280 71 C CA -0.779 58.283 59.018 0.074 0.000 1.746 71 C CB 0.971 28.469 27.740 -0.403 0.000 2.328 71 C HN 0.547 nan 8.230 nan 0.000 0.521 72 V N 5.673 125.732 119.914 0.242 0.000 2.370 72 V HA 0.233 4.353 4.120 -0.000 0.000 0.279 72 V C 0.213 176.448 176.094 0.235 0.000 1.029 72 V CA -0.345 62.077 62.300 0.204 0.000 0.870 72 V CB 1.389 33.298 31.823 0.143 0.000 0.984 72 V HN 0.689 nan 8.190 nan 0.000 0.451 73 V N 6.684 126.692 119.914 0.158 0.000 2.521 73 V HA 0.103 4.223 4.120 -0.000 0.000 0.286 73 V C 1.059 177.117 176.094 -0.060 0.000 1.034 73 V CA 0.277 62.530 62.300 -0.079 0.000 1.045 73 V CB 0.968 32.722 31.823 -0.114 0.000 0.974 73 V HN 0.677 nan 8.190 nan 0.000 0.480 74 I N 3.003 123.500 120.570 -0.121 0.000 2.810 74 I HA 0.223 4.393 4.170 -0.000 0.000 0.262 74 I C 0.926 177.012 176.117 -0.053 0.000 1.131 74 I CA 0.921 62.190 61.300 -0.052 0.000 1.453 74 I CB -0.126 37.858 38.000 -0.027 0.000 1.161 74 I HN 0.884 nan 8.210 nan 0.000 0.444 75 E N 0.017 120.162 120.200 -0.092 0.000 2.388 75 E HA 0.162 4.512 4.350 -0.000 0.000 0.281 75 E C -1.257 175.323 176.600 -0.033 0.000 1.046 75 E CA -0.660 55.720 56.400 -0.033 0.000 0.825 75 E CB 1.490 31.176 29.700 -0.024 0.000 1.243 75 E HN 0.066 nan 8.360 nan 0.000 0.438 76 H N 0.666 119.700 119.070 -0.059 0.000 2.562 76 H HA 0.465 5.021 4.556 -0.000 0.000 0.352 76 H C -0.881 174.410 175.328 -0.063 0.000 1.125 76 H CA -0.139 55.879 56.048 -0.050 0.000 1.379 76 H CB 1.419 31.178 29.762 -0.004 0.000 1.464 76 H HN 0.272 nan 8.280 nan 0.000 0.563 77 V N 8.816 128.314 119.914 -0.693 0.000 2.266 77 V HA 0.156 4.276 4.120 -0.000 0.000 0.266 77 V C -1.670 174.020 176.094 -0.674 0.000 1.036 77 V CA -1.136 60.851 62.300 -0.521 0.000 0.828 77 V CB 1.053 32.609 31.823 -0.445 0.000 1.081 77 V HN 0.841 nan 8.190 nan 0.000 0.449 78 P HA -0.217 nan 4.420 nan 0.000 0.216 78 P C 1.339 178.508 177.300 -0.219 0.000 1.153 78 P CA 1.513 64.460 63.100 -0.254 0.000 0.858 78 P CB 0.325 31.994 31.700 -0.053 0.000 0.789 79 E N 0.071 120.135 120.200 -0.227 0.000 2.472 79 E HA -0.146 4.204 4.350 -0.000 0.000 0.200 79 E C 1.104 177.549 176.600 -0.257 0.000 1.046 79 E CA 0.975 57.258 56.400 -0.196 0.000 0.871 79 E CB -0.446 29.156 29.700 -0.163 0.000 0.806 79 E HN 0.269 nan 8.360 nan 0.000 0.533 80 K N 0.761 120.924 120.400 -0.396 0.000 2.438 80 K HA 0.144 4.464 4.320 -0.000 0.000 0.206 80 K C -0.253 176.142 176.600 -0.341 0.000 1.081 80 K CA -0.221 55.774 56.287 -0.486 0.000 1.053 80 K CB 0.774 32.610 32.500 -1.106 0.000 0.908 80 K HN 0.053 nan 8.250 nan 0.000 0.556 81 K N 1.116 121.358 120.400 -0.262 0.000 3.490 81 K HA -0.210 4.110 4.320 -0.000 0.000 0.273 81 K C 0.390 176.922 176.600 -0.113 0.000 0.916 81 K CA 0.701 56.909 56.287 -0.132 0.000 0.718 81 K CB -1.528 30.943 32.500 -0.049 0.000 1.477 81 K HN 0.475 nan 8.250 nan 0.000 0.452 82 G N 0.058 108.734 108.800 -0.207 0.000 2.634 82 G HA2 0.511 4.471 3.960 -0.000 0.000 0.309 82 G HA3 0.511 4.471 3.960 -0.000 0.000 0.309 82 G C -1.626 173.228 174.900 -0.077 0.000 1.299 82 G CA -0.802 44.270 45.100 -0.046 0.000 0.798 82 G HN 0.055 nan 8.290 nan 0.000 0.490 83 E N -0.098 120.079 120.200 -0.039 0.000 2.312 83 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 83 E C -0.812 175.614 176.600 -0.291 0.000 0.894 83 E CA -0.932 55.332 56.400 -0.226 0.000 0.773 83 E CB 2.865 32.244 29.700 -0.536 0.000 1.241 83 E HN 0.584 nan 8.360 nan 0.000 0.432 84 R N 2.131 122.443 120.500 -0.312 0.000 2.255 84 R HA 0.449 4.789 4.340 -0.000 0.000 0.326 84 R C -1.102 174.933 176.300 -0.443 0.000 0.986 84 R CA -0.299 55.635 56.100 -0.277 0.000 0.847 84 R CB 0.361 30.603 30.300 -0.097 0.000 1.111 84 R HN 0.296 nan 8.270 nan 0.000 0.452 85 F N 1.554 121.431 119.950 -0.122 0.000 2.483 85 F HA 0.313 4.840 4.527 -0.000 0.000 0.329 85 F C 0.226 176.050 175.800 0.040 0.000 1.064 85 F CA -0.885 57.094 58.000 -0.036 0.000 0.986 85 F CB 1.614 40.622 39.000 0.013 0.000 1.218 85 F HN 0.456 nan 8.300 nan 0.000 0.484 86 E N 1.430 121.786 120.200 0.260 0.000 2.133 86 E HA 0.659 5.009 4.350 -0.000 0.000 0.274 86 E C -1.402 175.349 176.600 0.252 0.000 0.930 86 E CA -0.512 56.018 56.400 0.216 0.000 0.770 86 E CB 1.246 31.035 29.700 0.149 0.000 1.104 86 E HN 0.675 nan 8.360 nan 0.000 0.403 87 A N 3.646 126.636 122.820 0.283 0.000 2.331 87 A HA 0.678 4.998 4.320 -0.000 0.000 0.320 87 A C -0.736 177.085 177.584 0.395 0.000 1.138 87 A CA -0.690 51.553 52.037 0.343 0.000 0.790 87 A CB 1.430 20.659 19.000 0.381 0.000 1.206 87 A HN 0.570 nan 8.150 nan 0.000 0.470 88 T N 3.183 117.971 114.554 0.390 0.000 2.864 88 T HA 0.629 4.979 4.350 -0.000 0.000 0.299 88 T C -1.125 173.801 174.700 0.378 0.000 1.011 88 T CA -0.075 62.211 62.100 0.311 0.000 0.975 88 T CB 0.008 68.988 68.868 0.186 0.000 0.962 88 T HN 0.841 nan 8.240 nan 0.000 0.448 89 Y N -0.392 119.953 120.300 0.074 0.000 2.713 89 Y HA 0.784 5.334 4.550 -0.000 0.000 0.335 89 Y C -1.104 174.784 175.900 -0.020 0.000 1.222 89 Y CA -1.413 56.664 58.100 -0.038 0.000 1.061 89 Y CB 0.555 38.949 38.460 -0.112 0.000 1.314 89 Y HN 0.356 nan 8.280 nan 0.000 0.453 90 S N 0.727 116.404 115.700 -0.038 0.000 2.566 90 S HA 0.747 5.217 4.470 -0.000 0.000 0.298 90 S C -1.633 172.780 174.600 -0.311 0.000 1.083 90 S CA -0.695 57.431 58.200 -0.123 0.000 0.978 90 S CB 1.087 64.175 63.200 -0.186 0.000 1.073 90 S HN 0.473 nan 8.310 nan 0.000 0.491 91 F N 1.741 121.494 119.950 -0.328 0.000 2.426 91 F HA 0.449 4.976 4.527 -0.000 0.000 0.348 91 F C -0.633 174.863 175.800 -0.508 0.000 1.124 91 F CA -0.678 57.128 58.000 -0.324 0.000 1.008 91 F CB 0.793 39.643 39.000 -0.249 0.000 1.139 91 F HN 0.472 nan 8.300 nan 0.000 0.452 92 Y N 2.896 123.166 120.300 -0.051 0.000 2.320 92 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 92 Y C -0.280 175.551 175.900 -0.115 0.000 1.055 92 Y CA -0.649 57.472 58.100 0.034 0.000 1.143 92 Y CB 0.822 39.271 38.460 -0.018 0.000 1.193 92 Y HN 0.489 nan 8.280 nan 0.000 0.477 93 F N 2.120 122.231 119.950 0.268 0.000 2.893 93 F HA 0.400 4.927 4.527 -0.000 0.000 0.340 93 F C 1.154 177.135 175.800 0.300 0.000 1.300 93 F CA -0.168 58.021 58.000 0.314 0.000 1.227 93 F CB 0.176 39.434 39.000 0.431 0.000 1.044 93 F HN 0.839 nan 8.300 nan 0.000 0.512 94 G N 0.754 109.741 108.800 0.311 0.000 2.596 94 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.295 94 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.295 94 G C 0.835 175.808 174.900 0.122 0.000 1.240 94 G CA 0.641 45.836 45.100 0.158 0.000 0.985 94 G HN 0.298 nan 8.290 nan 0.000 0.555 95 D N -0.186 120.188 120.400 -0.042 0.000 2.312 95 D HA 0.048 4.688 4.640 -0.000 0.000 0.211 95 D C 2.101 178.385 176.300 -0.027 0.000 0.964 95 D CA 1.017 54.974 54.000 -0.071 0.000 0.877 95 D CB -0.184 40.521 40.800 -0.159 0.000 0.924 95 D HN 0.447 nan 8.370 nan 0.000 0.515 96 Y N 0.651 121.029 120.300 0.130 0.000 2.403 96 Y HA 0.085 4.635 4.550 -0.000 0.000 0.291 96 Y C 1.994 177.952 175.900 0.096 0.000 1.143 96 Y CA 0.853 58.986 58.100 0.056 0.000 1.257 96 Y CB -0.376 38.114 38.460 0.050 0.000 0.984 96 Y HN 0.019 nan 8.280 nan 0.000 0.550 97 G N -0.824 108.214 108.800 0.397 0.000 2.384 97 G HA2 0.012 3.972 3.960 -0.000 0.000 0.204 97 G HA3 0.012 3.972 3.960 -0.000 0.000 0.204 97 G C -1.093 174.138 174.900 0.552 0.000 1.237 97 G CA -0.431 44.923 45.100 0.423 0.000 1.060 97 G HN 0.660 nan 8.290 nan 0.000 0.514 98 H N -1.853 117.385 119.070 0.280 0.000 2.977 98 H HA 0.854 5.410 4.556 -0.000 0.000 0.350 98 H C -1.080 174.105 175.328 -0.238 0.000 1.238 98 H CA -1.230 54.790 56.048 -0.047 0.000 1.124 98 H CB 1.476 30.953 29.762 -0.475 0.000 1.866 98 H HN 0.702 nan 8.280 nan 0.000 0.550 99 L N 1.475 122.424 121.223 -0.457 0.000 2.386 99 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 99 L C -0.663 176.166 176.870 -0.069 0.000 0.993 99 L CA -0.745 53.806 54.840 -0.481 0.000 0.819 99 L CB 2.376 43.973 42.059 -0.770 0.000 1.294 99 L HN 0.694 nan 8.230 nan 0.000 0.414 100 S N 1.616 117.293 115.700 -0.038 0.000 2.537 100 S HA 0.814 5.284 4.470 -0.000 0.000 0.301 100 S C -0.641 173.987 174.600 0.047 0.000 1.092 100 S CA -0.657 57.588 58.200 0.075 0.000 1.048 100 S CB 2.261 65.543 63.200 0.137 0.000 1.053 100 S HN 0.433 nan 8.310 nan 0.000 0.501 101 V N 0.746 120.671 119.914 0.018 0.000 3.114 101 V HA 0.917 5.037 4.120 -0.000 0.000 0.308 101 V C -1.529 174.593 176.094 0.047 0.000 1.168 101 V CA -0.876 61.430 62.300 0.011 0.000 1.015 101 V CB 1.978 33.776 31.823 -0.043 0.000 1.050 101 V HN 0.717 nan 8.190 nan 0.000 0.433 102 Q N 0.725 120.579 119.800 0.090 0.000 2.289 102 Q HA 0.854 5.194 4.340 -0.000 0.000 0.270 102 Q C -0.460 175.630 176.000 0.150 0.000 1.038 102 Q CA 0.645 56.529 55.803 0.135 0.000 0.812 102 Q CB 1.789 30.595 28.738 0.113 0.000 1.300 102 Q HN 2.036 nan 8.270 nan 0.000 0.427 103 G N 2.570 111.485 108.800 0.191 0.000 2.344 103 G HA2 0.300 4.260 3.960 -0.000 0.000 0.282 103 G HA3 0.300 4.260 3.960 -0.000 0.000 0.282 103 G C -3.113 171.914 174.900 0.212 0.000 1.281 103 G CA -0.452 44.756 45.100 0.179 0.000 0.877 103 G HN 0.537 nan 8.290 nan 0.000 0.494 104 P HA 0.360 nan 4.420 nan 0.000 0.292 104 P C -1.660 175.787 177.300 0.245 0.000 1.287 104 P CA -0.197 63.010 63.100 0.179 0.000 0.800 104 P CB 1.205 32.971 31.700 0.111 0.000 0.945 105 Y N 4.455 124.825 120.300 0.118 0.000 2.356 105 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 105 Y C -1.423 174.511 175.900 0.057 0.000 0.958 105 Y CA -1.252 56.896 58.100 0.080 0.000 1.196 105 Y CB 0.950 39.444 38.460 0.057 0.000 1.137 105 Y HN 0.110 nan 8.280 nan 0.000 0.485 106 L N 5.814 126.819 121.223 -0.363 0.000 2.287 106 L HA 0.267 4.607 4.340 -0.000 0.000 0.287 106 L C 1.336 177.691 176.870 -0.858 0.000 1.022 106 L CA -0.244 54.169 54.840 -0.711 0.000 0.814 106 L CB 1.739 43.282 42.059 -0.860 0.000 1.217 106 L HN 0.835 nan 8.230 nan 0.000 0.420 107 T N -1.022 113.057 114.554 -0.793 0.000 3.051 107 T HA -0.154 4.195 4.350 -0.000 0.000 0.269 107 T C 1.118 175.629 174.700 -0.316 0.000 1.127 107 T CA 1.360 63.135 62.100 -0.543 0.000 1.107 107 T CB -0.456 68.078 68.868 -0.557 0.000 0.898 107 T HN 0.581 nan 8.240 nan 0.000 0.517 108 Y N 1.006 121.179 120.300 -0.211 0.000 2.467 108 Y HA 0.553 5.103 4.550 -0.000 0.000 0.250 108 Y C 0.279 176.133 175.900 -0.077 0.000 1.155 108 Y CA -1.034 56.982 58.100 -0.141 0.000 1.249 108 Y CB 0.107 38.475 38.460 -0.152 0.000 1.146 108 Y HN 0.535 nan 8.280 nan 0.000 0.524 109 E N -0.737 119.269 120.200 -0.323 0.000 2.401 109 E HA 0.207 4.557 4.350 -0.000 0.000 0.280 109 E C -1.737 174.771 176.600 -0.153 0.000 1.039 109 E CA -1.000 55.313 56.400 -0.145 0.000 0.814 109 E CB 0.909 30.586 29.700 -0.040 0.000 1.275 109 E HN -0.068 nan 8.360 nan 0.000 0.448 110 D N 1.193 121.548 120.400 -0.075 0.000 2.400 110 D HA 0.295 4.935 4.640 -0.000 0.000 0.238 110 D C -0.200 176.050 176.300 -0.082 0.000 1.157 110 D CA 0.521 54.467 54.000 -0.090 0.000 0.889 110 D CB 1.182 41.929 40.800 -0.089 0.000 1.199 110 D HN 0.534 nan 8.370 nan 0.000 0.436 111 S N -0.333 115.298 115.700 -0.116 0.000 2.651 111 S HA 0.716 5.186 4.470 -0.000 0.000 0.279 111 S C -1.080 173.434 174.600 -0.145 0.000 1.148 111 S CA -0.988 57.195 58.200 -0.028 0.000 0.837 111 S CB 1.009 64.229 63.200 0.033 0.000 1.138 111 S HN 0.257 nan 8.310 nan 0.000 0.478 112 F N 0.539 120.503 119.950 0.022 0.000 2.469 112 F HA 0.672 5.199 4.527 -0.000 0.000 0.332 112 F C -0.502 175.324 175.800 0.043 0.000 1.103 112 F CA -0.793 57.220 58.000 0.021 0.000 0.979 112 F CB 1.514 40.516 39.000 0.003 0.000 1.137 112 F HN 0.382 nan 8.300 nan 0.000 0.463 113 L N 2.509 123.849 121.223 0.194 0.000 2.334 113 L HA 0.757 5.097 4.340 -0.000 0.000 0.270 113 L C 0.036 176.989 176.870 0.138 0.000 1.018 113 L CA -0.831 54.105 54.840 0.160 0.000 0.811 113 L CB 1.362 43.508 42.059 0.144 0.000 1.271 113 L HN 0.660 nan 8.230 nan 0.000 0.443 114 A N 1.919 124.810 122.820 0.118 0.000 2.363 114 A HA 0.594 4.914 4.320 -0.000 0.000 0.270 114 A C -0.190 177.448 177.584 0.090 0.000 1.121 114 A CA -0.266 51.833 52.037 0.103 0.000 0.800 114 A CB -0.240 18.815 19.000 0.093 0.000 1.052 114 A HN 0.617 nan 8.150 nan 0.000 0.493 115 I N 3.011 123.640 120.570 0.098 0.000 2.322 115 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 115 I C 1.537 177.708 176.117 0.089 0.000 1.060 115 I CA 0.040 61.394 61.300 0.089 0.000 1.309 115 I CB 1.291 39.349 38.000 0.097 0.000 1.415 115 I HN 0.898 nan 8.210 nan 0.000 0.492 116 T N 1.488 116.083 114.554 0.068 0.000 3.067 116 T HA 0.396 4.746 4.350 -0.000 0.000 0.257 116 T C 0.783 175.517 174.700 0.056 0.000 1.105 116 T CA 0.268 62.408 62.100 0.067 0.000 1.104 116 T CB 0.349 69.257 68.868 0.066 0.000 0.925 116 T HN 0.824 nan 8.240 nan 0.000 0.498 117 G N -1.240 107.579 108.800 0.033 0.000 2.359 117 G HA2 0.489 4.449 3.960 -0.000 0.000 0.293 117 G HA3 0.489 4.449 3.960 -0.000 0.000 0.293 117 G C -0.683 174.159 174.900 -0.096 0.000 1.300 117 G CA -0.388 44.716 45.100 0.007 0.000 0.888 117 G HN 0.740 nan 8.290 nan 0.000 0.541 118 G N -1.681 107.041 108.800 -0.131 0.000 2.827 118 G HA2 1.104 5.064 3.960 -0.000 0.000 0.296 118 G HA3 1.104 5.064 3.960 -0.000 0.000 0.296 118 G C -0.690 174.068 174.900 -0.236 0.000 1.362 118 G CA 0.520 45.434 45.100 -0.309 0.000 0.809 118 G HN 2.186 nan 8.290 nan 0.000 0.522 119 A N -2.305 120.380 122.820 -0.225 0.000 2.593 119 A HA 1.024 5.344 4.320 -0.000 0.000 0.290 119 A C 0.702 178.331 177.584 0.075 0.000 1.126 119 A CA 0.578 52.616 52.037 0.001 0.000 0.695 119 A CB 0.974 20.060 19.000 0.144 0.000 1.290 119 A HN 2.727 nan 8.150 nan 0.000 0.414 120 G N -0.042 108.797 108.800 0.064 0.000 2.556 120 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.283 120 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.283 120 G C 1.236 176.082 174.900 -0.089 0.000 1.177 120 G CA 1.309 46.425 45.100 0.027 0.000 0.978 120 G HN 2.288 nan 8.290 nan 0.000 0.554 121 I N -1.988 118.447 120.570 -0.226 0.000 2.530 121 I HA 0.102 4.272 4.170 -0.000 0.000 0.257 121 I C 2.158 177.918 176.117 -0.595 0.000 1.179 121 I CA 2.237 63.257 61.300 -0.466 0.000 1.440 121 I CB -0.350 37.262 38.000 -0.647 0.000 1.087 121 I HN 0.230 nan 8.210 nan 0.000 0.440 122 F N 1.678 121.517 119.950 -0.185 0.000 2.692 122 F HA 0.295 4.822 4.527 -0.000 0.000 0.303 122 F C 1.255 176.951 175.800 -0.173 0.000 1.114 122 F CA -0.451 57.407 58.000 -0.237 0.000 1.361 122 F CB -0.602 38.191 39.000 -0.345 0.000 1.063 122 F HN 0.080 nan 8.300 nan 0.000 0.550 123 E N 1.098 121.288 120.200 -0.016 0.000 2.452 123 E HA 0.090 4.440 4.350 -0.000 0.000 0.261 123 E C 1.371 177.977 176.600 0.009 0.000 0.987 123 E CA 1.088 57.485 56.400 -0.005 0.000 0.926 123 E CB 0.609 30.302 29.700 -0.011 0.000 0.934 123 E HN 0.572 nan 8.360 nan 0.000 0.452 124 G N 2.884 111.703 108.800 0.031 0.000 2.184 124 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 124 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 124 G C 0.434 175.418 174.900 0.140 0.000 0.975 124 G CA 0.454 45.597 45.100 0.072 0.000 0.642 124 G HN 0.898 nan 8.290 nan 0.000 0.536 125 A N -0.137 122.736 122.820 0.089 0.000 2.540 125 A HA 0.624 4.944 4.320 -0.000 0.000 0.239 125 A C 0.088 177.781 177.584 0.183 0.000 1.061 125 A CA 1.017 53.101 52.037 0.078 0.000 0.758 125 A CB -0.014 18.992 19.000 0.011 0.000 0.991 125 A HN 1.899 nan 8.150 nan 0.000 0.502 126 Y N -0.623 119.678 120.300 0.003 0.000 2.728 126 Y HA 0.818 5.368 4.550 0.000 0.000 0.330 126 Y C 0.381 176.304 175.900 0.040 0.000 1.234 126 Y CA -0.613 57.496 58.100 0.016 0.000 1.070 126 Y CB 0.580 39.047 38.460 0.012 0.000 1.300 126 Y HN 1.828 nan 8.280 nan 0.000 0.467 127 G N 0.711 109.594 108.800 0.138 0.000 2.265 127 G HA2 0.335 4.295 3.960 -0.000 0.000 0.246 127 G HA3 0.335 4.295 3.960 -0.000 0.000 0.246 127 G C -1.975 172.993 174.900 0.112 0.000 1.299 127 G CA -0.400 44.730 45.100 0.050 0.000 1.117 127 G HN 1.229 nan 8.290 nan 0.000 0.485 128 Q N -1.774 118.111 119.800 0.141 0.000 2.495 128 Q HA 0.805 5.145 4.340 -0.000 0.000 0.287 128 Q C -1.595 174.544 176.000 0.231 0.000 1.078 128 Q CA -1.148 54.765 55.803 0.184 0.000 0.793 128 Q CB 2.861 31.703 28.738 0.173 0.000 1.459 128 Q HN 1.600 nan 8.270 nan 0.000 0.422 129 V N 0.597 120.584 119.914 0.122 0.000 2.709 129 V HA 0.472 4.592 4.120 -0.000 0.000 0.308 129 V C -1.244 174.738 176.094 -0.185 0.000 1.062 129 V CA -0.722 61.459 62.300 -0.198 0.000 0.901 129 V CB 2.010 33.268 31.823 -0.942 0.000 1.003 129 V HN 0.816 nan 8.190 nan 0.000 0.425 130 K N 5.514 125.677 120.400 -0.396 0.000 2.276 130 K HA 0.491 4.811 4.320 -0.000 0.000 0.283 130 K C -0.881 175.410 176.600 -0.515 0.000 1.044 130 K CA -0.421 55.366 56.287 -0.833 0.000 0.944 130 K CB 1.097 33.120 32.500 -0.796 0.000 1.012 130 K HN 0.741 nan 8.250 nan 0.000 0.472 131 L N 4.762 125.718 121.223 -0.445 0.000 2.287 131 L HA 0.309 4.649 4.340 -0.000 0.000 0.287 131 L C -1.222 175.429 176.870 -0.365 0.000 1.022 131 L CA -0.368 54.188 54.840 -0.472 0.000 0.814 131 L CB 1.128 43.071 42.059 -0.192 0.000 1.217 131 L HN 0.712 nan 8.230 nan 0.000 0.420 132 Q N 5.121 124.695 119.800 -0.376 0.000 2.327 132 Q HA 0.277 4.617 4.340 -0.000 0.000 0.270 132 Q C -1.187 174.758 176.000 -0.091 0.000 1.022 132 Q CA -0.421 55.293 55.803 -0.148 0.000 0.773 132 Q CB 2.537 31.264 28.738 -0.019 0.000 1.251 132 Q HN 0.586 nan 8.270 nan 0.000 0.457 133 Q N 3.433 123.226 119.800 -0.012 0.000 2.286 133 Q HA 0.203 4.543 4.340 -0.000 0.000 0.257 133 Q C -0.233 175.814 176.000 0.078 0.000 0.941 133 Q CA 0.071 55.911 55.803 0.062 0.000 0.912 133 Q CB 0.735 29.573 28.738 0.165 0.000 1.192 133 Q HN 0.789 nan 8.270 nan 0.000 0.410 134 L N 2.973 124.254 121.223 0.096 0.000 2.467 134 L HA 0.302 4.642 4.340 -0.000 0.000 0.213 134 L C -0.227 176.701 176.870 0.096 0.000 1.053 134 L CA 0.062 54.957 54.840 0.092 0.000 0.847 134 L CB 0.902 43.029 42.059 0.113 0.000 1.075 134 L HN 0.340 nan 8.230 nan 0.000 0.479 135 V N -0.566 119.415 119.914 0.111 0.000 2.668 135 V HA 0.246 4.366 4.120 -0.000 0.000 0.304 135 V C -1.337 174.850 176.094 0.155 0.000 1.071 135 V CA -0.728 61.641 62.300 0.116 0.000 0.894 135 V CB 2.069 33.935 31.823 0.071 0.000 1.008 135 V HN 0.020 nan 8.190 nan 0.000 0.425 136 Y N 8.620 128.965 120.300 0.075 0.000 2.393 136 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 136 Y C -1.526 174.427 175.900 0.088 0.000 1.029 136 Y CA -1.784 56.375 58.100 0.099 0.000 1.239 136 Y CB 1.541 40.070 38.460 0.115 0.000 1.170 136 Y HN 0.524 nan 8.280 nan 0.000 0.515 137 P HA 0.146 nan 4.420 nan 0.000 0.274 137 P C 0.329 177.543 177.300 -0.143 0.000 1.673 137 P CA 0.063 62.961 63.100 -0.337 0.000 1.193 137 P CB 0.165 31.515 31.700 -0.584 0.000 1.571 138 T N -3.233 111.279 114.554 -0.069 0.000 3.057 138 T HA 0.203 4.553 4.350 -0.000 0.000 0.254 138 T C 0.670 175.392 174.700 0.036 0.000 1.094 138 T CA 0.331 62.418 62.100 -0.022 0.000 1.088 138 T CB 0.050 68.910 68.868 -0.012 0.000 0.934 138 T HN 0.030 nan 8.240 nan 0.000 0.497 139 K N 0.906 121.343 120.400 0.061 0.000 2.541 139 K HA 0.650 4.970 4.320 -0.000 0.000 0.250 139 K C -1.848 174.833 176.600 0.135 0.000 0.950 139 K CA -0.664 55.696 56.287 0.122 0.000 0.805 139 K CB 2.177 34.747 32.500 0.116 0.000 1.166 139 K HN 0.028 nan 8.250 nan 0.000 0.430 140 L N 2.392 123.719 121.223 0.175 0.000 2.393 140 L HA 0.584 4.924 4.340 -0.000 0.000 0.260 140 L C -1.163 175.778 176.870 0.120 0.000 1.002 140 L CA -0.758 54.118 54.840 0.059 0.000 0.818 140 L CB 1.386 43.372 42.059 -0.121 0.000 1.369 140 L HN 0.494 nan 8.230 nan 0.000 0.412 141 F N 1.511 121.286 119.950 -0.292 0.000 2.518 141 F HA 0.653 5.180 4.527 0.000 0.000 0.323 141 F C -1.345 174.166 175.800 -0.482 0.000 1.129 141 F CA -0.670 57.085 58.000 -0.408 0.000 0.920 141 F CB 1.024 39.773 39.000 -0.419 0.000 1.160 141 F HN 0.260 nan 8.300 nan 0.000 0.440 142 Y N 2.722 122.515 120.300 -0.845 0.000 2.446 142 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 142 Y C 0.010 175.335 175.900 -0.959 0.000 1.055 142 Y CA -0.802 56.844 58.100 -0.756 0.000 1.101 142 Y CB 2.330 40.468 38.460 -0.536 0.000 1.221 142 Y HN 0.470 nan 8.280 nan 0.000 0.460 143 T N 4.077 118.266 114.554 -0.609 0.000 2.930 143 T HA 0.383 4.733 4.350 -0.000 0.000 0.313 143 T C -0.962 173.416 174.700 -0.537 0.000 1.019 143 T CA -0.708 61.080 62.100 -0.521 0.000 1.004 143 T CB -0.253 68.378 68.868 -0.396 0.000 0.987 143 T HN 0.209 nan 8.240 nan 0.000 0.456 144 F N 2.296 121.980 119.950 -0.444 0.000 2.427 144 F HA 0.359 4.886 4.527 -0.000 0.000 0.352 144 F C 0.194 175.702 175.800 -0.488 0.000 1.100 144 F CA -0.653 57.127 58.000 -0.366 0.000 1.191 144 F CB 0.502 39.277 39.000 -0.374 0.000 1.128 144 F HN 0.516 nan 8.300 nan 0.000 0.533 145 Y N 4.346 124.695 120.300 0.081 0.000 2.717 145 Y HA 0.413 4.963 4.550 -0.000 0.000 0.329 145 Y C -0.354 175.527 175.900 -0.032 0.000 1.017 145 Y CA -0.502 57.611 58.100 0.023 0.000 1.275 145 Y CB 0.406 38.881 38.460 0.024 0.000 1.109 145 Y HN 0.335 nan 8.280 nan 0.000 0.511 146 L N 4.967 126.191 121.223 0.002 0.000 2.264 146 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 146 L C -0.195 176.563 176.870 -0.186 0.000 1.044 146 L CA -0.362 54.423 54.840 -0.091 0.000 0.807 146 L CB 0.808 42.808 42.059 -0.099 0.000 1.192 146 L HN 0.470 nan 8.230 nan 0.000 0.425 147 K N 1.523 121.684 120.400 -0.399 0.000 2.281 147 K HA 0.666 4.986 4.320 -0.000 0.000 0.242 147 K C 0.655 176.974 176.600 -0.469 0.000 0.971 147 K CA -0.299 55.645 56.287 -0.573 0.000 0.834 147 K CB 1.941 33.793 32.500 -1.081 0.000 1.181 147 K HN 0.689 nan 8.250 nan 0.000 0.435 148 G N 0.573 109.287 108.800 -0.144 0.000 2.175 148 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 148 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 148 G C 0.077 174.997 174.900 0.033 0.000 0.982 148 G CA -0.307 44.862 45.100 0.115 0.000 0.641 148 G HN 0.368 nan 8.290 nan 0.000 0.527 149 L N 0.566 121.763 121.223 -0.043 0.000 2.456 149 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 149 L C 2.090 178.919 176.870 -0.068 0.000 1.189 149 L CA 0.335 55.129 54.840 -0.076 0.000 0.846 149 L CB 0.844 42.825 42.059 -0.130 0.000 1.111 149 L HN 0.248 nan 8.230 nan 0.000 0.475 150 A N 3.554 126.326 122.820 -0.080 0.000 1.969 150 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 150 A C 0.832 178.371 177.584 -0.075 0.000 1.169 150 A CA 1.045 53.044 52.037 -0.064 0.000 0.635 150 A CB -0.157 18.805 19.000 -0.062 0.000 0.810 150 A HN 0.841 nan 8.150 nan 0.000 0.445 151 N N -0.357 118.277 118.700 -0.109 0.000 2.571 151 N HA 0.246 4.986 4.740 -0.000 0.000 0.273 151 N C -1.819 173.614 175.510 -0.129 0.000 1.340 151 N CA -0.695 52.291 53.050 -0.107 0.000 0.789 151 N CB 0.897 39.317 38.487 -0.112 0.000 1.514 151 N HN 0.036 nan 8.380 nan 0.000 0.499 152 D N 0.986 121.321 120.400 -0.108 0.000 2.472 152 D HA 0.099 4.739 4.640 -0.000 0.000 0.237 152 D C 0.505 176.704 176.300 -0.168 0.000 1.141 152 D CA 0.264 54.194 54.000 -0.117 0.000 0.875 152 D CB 0.768 41.517 40.800 -0.085 0.000 1.192 152 D HN 0.260 nan 8.370 nan 0.000 0.450 153 L N 3.170 124.279 121.223 -0.190 0.000 2.514 153 L HA 0.067 4.407 4.340 -0.000 0.000 0.280 153 L C -1.702 175.029 176.870 -0.230 0.000 1.223 153 L CA -1.281 53.402 54.840 -0.262 0.000 0.864 153 L CB -0.207 41.713 42.059 -0.231 0.000 1.118 153 L HN 0.203 nan 8.230 nan 0.000 0.494 154 P HA 0.052 nan 4.420 nan 0.000 0.271 154 P C 0.804 178.023 177.300 -0.134 0.000 1.216 154 P CA -0.224 62.747 63.100 -0.215 0.000 0.771 154 P CB 0.627 32.137 31.700 -0.316 0.000 0.864 155 L N 2.017 123.205 121.223 -0.059 0.000 2.081 155 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 155 L C 2.285 179.158 176.870 0.004 0.000 1.080 155 L CA 1.977 56.803 54.840 -0.022 0.000 0.754 155 L CB -0.892 41.166 42.059 -0.002 0.000 0.893 155 L HN 0.535 nan 8.230 nan 0.000 0.433 156 E N 0.521 120.739 120.200 0.030 0.000 2.409 156 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 156 E C 1.856 178.507 176.600 0.085 0.000 1.024 156 E CA 0.896 57.343 56.400 0.077 0.000 0.861 156 E CB -0.158 29.621 29.700 0.133 0.000 0.788 156 E HN 0.581 nan 8.360 nan 0.000 0.521 157 L N 0.944 122.180 121.223 0.021 0.000 2.585 157 L HA 0.122 4.462 4.340 -0.000 0.000 0.226 157 L C 1.627 178.516 176.870 0.032 0.000 1.113 157 L CA 0.865 55.727 54.840 0.037 0.000 0.876 157 L CB 0.327 42.342 42.059 -0.074 0.000 1.072 157 L HN 0.244 nan 8.230 nan 0.000 0.468 158 T N -3.484 111.077 114.554 0.012 0.000 3.182 158 T HA 0.245 4.595 4.350 -0.000 0.000 0.277 158 T C 0.924 175.648 174.700 0.040 0.000 1.013 158 T CA -0.176 61.932 62.100 0.013 0.000 0.900 158 T CB 0.142 68.995 68.868 -0.024 0.000 1.098 158 T HN 0.114 nan 8.240 nan 0.000 0.543 159 G N 1.548 110.386 108.800 0.063 0.000 2.474 159 G HA2 0.331 4.291 3.960 -0.000 0.000 0.233 159 G HA3 0.331 4.291 3.960 -0.000 0.000 0.233 159 G C 0.118 175.070 174.900 0.087 0.000 1.278 159 G CA -0.371 44.772 45.100 0.072 0.000 0.861 159 G HN 0.365 nan 8.290 nan 0.000 0.567 160 T N 4.140 118.739 114.554 0.075 0.000 2.849 160 T HA 0.147 4.497 4.350 -0.000 0.000 0.289 160 T C -1.827 172.944 174.700 0.118 0.000 1.010 160 T CA -0.045 62.105 62.100 0.083 0.000 1.161 160 T CB 0.493 69.397 68.868 0.061 0.000 0.989 160 T HN 0.317 nan 8.240 nan 0.000 0.523 161 P HA 0.150 nan 4.420 nan 0.000 0.269 161 P C -0.277 177.111 177.300 0.147 0.000 1.209 161 P CA -0.520 62.715 63.100 0.225 0.000 0.776 161 P CB 0.398 32.275 31.700 0.294 0.000 0.876 162 V N 5.618 125.636 119.914 0.173 0.000 2.673 162 V HA 0.015 4.135 4.120 -0.000 0.000 0.303 162 V C -1.818 174.287 176.094 0.018 0.000 1.046 162 V CA -0.885 61.454 62.300 0.065 0.000 1.126 162 V CB -0.375 31.439 31.823 -0.015 0.000 0.934 162 V HN 0.595 nan 8.190 nan 0.000 0.487 163 P HA 0.092 nan 4.420 nan 0.000 0.258 163 P C -2.480 174.746 177.300 -0.123 0.000 1.187 163 P CA -0.585 62.462 63.100 -0.087 0.000 0.767 163 P CB -0.212 31.455 31.700 -0.055 0.000 0.770 164 P HA 0.072 nan 4.420 nan 0.000 0.267 164 P C -0.316 176.929 177.300 -0.092 0.000 1.209 164 P CA 0.447 63.406 63.100 -0.235 0.000 0.763 164 P CB 0.467 31.834 31.700 -0.556 0.000 0.816 165 S N 1.500 117.183 115.700 -0.028 0.000 2.643 165 S HA 0.335 4.805 4.470 -0.000 0.000 0.270 165 S C 0.803 175.406 174.600 0.005 0.000 1.166 165 S CA -0.837 57.353 58.200 -0.017 0.000 0.815 165 S CB 1.362 64.543 63.200 -0.032 0.000 1.139 165 S HN 0.377 nan 8.310 nan 0.000 0.472 166 K N -0.226 120.179 120.400 0.009 0.000 2.360 166 K HA -0.018 4.302 4.320 -0.000 0.000 0.201 166 K C 0.066 176.660 176.600 -0.009 0.000 1.046 166 K CA 1.572 57.868 56.287 0.016 0.000 0.945 166 K CB -0.422 32.092 32.500 0.024 0.000 0.750 166 K HN 0.490 nan 8.250 nan 0.000 0.464 167 D N 1.507 121.889 120.400 -0.030 0.000 2.339 167 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 167 D C 0.642 176.888 176.300 -0.089 0.000 1.050 167 D CA -0.058 53.913 54.000 -0.049 0.000 0.856 167 D CB -0.169 40.604 40.800 -0.044 0.000 0.922 167 D HN 0.422 nan 8.370 nan 0.000 0.518 168 I N -0.454 120.043 120.570 -0.121 0.000 2.813 168 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 168 I C 0.183 176.156 176.117 -0.240 0.000 1.196 168 I CA 0.205 61.367 61.300 -0.230 0.000 1.421 168 I CB 0.604 38.362 38.000 -0.404 0.000 1.365 168 I HN -0.300 nan 8.210 nan 0.000 0.591 169 E N 4.883 124.919 120.200 -0.273 0.000 2.356 169 E HA 0.454 4.804 4.350 -0.000 0.000 0.275 169 E C -2.651 173.743 176.600 -0.343 0.000 0.904 169 E CA -1.760 54.480 56.400 -0.266 0.000 0.757 169 E CB 1.688 31.281 29.700 -0.178 0.000 1.232 169 E HN 0.516 nan 8.360 nan 0.000 0.442 170 P HA 0.099 nan 4.420 nan 0.000 0.269 170 P C -0.367 176.773 177.300 -0.267 0.000 1.209 170 P CA -0.206 62.569 63.100 -0.543 0.000 0.776 170 P CB 0.444 31.513 31.700 -1.052 0.000 0.876 171 A N 5.077 127.796 122.820 -0.169 0.000 2.609 171 A HA 0.032 4.352 4.320 -0.000 0.000 0.232 171 A C -1.096 176.445 177.584 -0.071 0.000 1.041 171 A CA -0.403 51.583 52.037 -0.086 0.000 0.753 171 A CB -1.245 17.735 19.000 -0.034 0.000 0.966 171 A HN 0.428 nan 8.150 nan 0.000 0.510 172 P HA -0.142 nan 4.420 nan 0.000 0.216 172 P C 0.882 178.171 177.300 -0.017 0.000 1.150 172 P CA 1.507 64.585 63.100 -0.037 0.000 0.837 172 P CB 0.173 31.855 31.700 -0.030 0.000 0.786 173 E N -0.393 119.801 120.200 -0.009 0.000 2.110 173 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 173 E C 2.101 178.704 176.600 0.005 0.000 0.988 173 E CA 1.485 57.885 56.400 -0.000 0.000 0.804 173 E CB -1.151 28.553 29.700 0.005 0.000 0.745 173 E HN 0.182 nan 8.360 nan 0.000 0.458 174 A N 0.914 123.749 122.820 0.025 0.000 1.872 174 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 174 A C 2.081 179.742 177.584 0.128 0.000 1.187 174 A CA 1.791 53.879 52.037 0.086 0.000 0.614 174 A CB -0.401 18.698 19.000 0.165 0.000 0.826 174 A HN 0.128 nan 8.150 nan 0.000 0.442 175 K N 0.527 120.979 120.400 0.088 0.000 2.097 175 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 175 K C 1.568 178.192 176.600 0.041 0.000 1.049 175 K CA 1.760 58.100 56.287 0.089 0.000 0.933 175 K CB -0.495 32.007 32.500 0.003 0.000 0.717 175 K HN 0.314 nan 8.250 nan 0.000 0.442 176 A N 0.175 123.002 122.820 0.011 0.000 2.251 176 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 176 A C 0.469 178.045 177.584 -0.013 0.000 1.187 176 A CA 0.362 52.400 52.037 0.001 0.000 0.823 176 A CB -0.446 18.554 19.000 -0.000 0.000 0.846 176 A HN 0.418 nan 8.150 nan 0.000 0.486 177 L N -0.832 120.362 121.223 -0.049 0.000 3.865 177 L HA -0.228 4.112 4.340 -0.000 0.000 0.408 177 L C -0.153 176.689 176.870 -0.047 0.000 1.209 177 L CA 0.160 54.934 54.840 -0.110 0.000 0.940 177 L CB -2.090 39.926 42.059 -0.073 0.000 1.971 177 L HN 0.519 nan 8.230 nan 0.000 0.899 178 E N 0.283 120.467 120.200 -0.026 0.000 2.383 178 E HA 0.064 4.414 4.350 -0.000 0.000 0.264 178 E C -1.221 175.381 176.600 0.003 0.000 1.050 178 E CA -1.534 54.866 56.400 -0.001 0.000 0.896 178 E CB 0.602 30.304 29.700 0.003 0.000 0.982 178 E HN -0.003 nan 8.360 nan 0.000 0.424 179 P HA -0.253 nan 4.420 nan 0.000 0.216 179 P C 1.316 178.634 177.300 0.030 0.000 1.154 179 P CA 1.605 64.725 63.100 0.034 0.000 0.865 179 P CB 0.104 31.825 31.700 0.034 0.000 0.789 180 S N -1.709 114.006 115.700 0.024 0.000 2.515 180 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 180 S C 1.773 176.391 174.600 0.030 0.000 0.987 180 S CA 0.963 59.180 58.200 0.028 0.000 0.936 180 S CB -1.201 62.013 63.200 0.024 0.000 0.766 180 S HN 0.207 nan 8.310 nan 0.000 0.528 181 G N 1.103 109.913 108.800 0.017 0.000 3.575 181 G HA2 0.479 4.439 3.960 -0.000 0.000 0.273 181 G HA3 0.479 4.439 3.960 -0.000 0.000 0.273 181 G C -0.040 174.855 174.900 -0.009 0.000 1.053 181 G CA 0.246 45.358 45.100 0.019 0.000 0.803 181 G HN 0.824 nan 8.290 nan 0.000 0.528 182 V N -1.339 118.564 119.914 -0.018 0.000 2.962 182 V HA 0.766 4.886 4.120 -0.000 0.000 0.313 182 V C 0.061 176.198 176.094 0.071 0.000 1.099 182 V CA -1.705 60.562 62.300 -0.057 0.000 0.971 182 V CB 1.884 33.581 31.823 -0.210 0.000 1.028 182 V HN 0.303 nan 8.190 nan 0.000 0.430 183 I N 0.679 121.327 120.570 0.130 0.000 2.823 183 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 183 I C 0.822 177.024 176.117 0.142 0.000 1.091 183 I CA 0.121 61.514 61.300 0.156 0.000 1.365 183 I CB 1.449 39.584 38.000 0.225 0.000 1.427 183 I HN 0.902 nan 8.210 nan 0.000 0.583 184 S N 4.408 120.132 115.700 0.039 0.000 2.673 184 S HA -0.076 4.394 4.470 -0.000 0.000 0.308 184 S C 0.584 175.171 174.600 -0.021 0.000 1.246 184 S CA 0.284 58.480 58.200 -0.006 0.000 1.077 184 S CB -0.902 62.245 63.200 -0.089 0.000 0.814 184 S HN 0.917 nan 8.310 nan 0.000 0.503 185 N N 2.200 120.890 118.700 -0.016 0.000 2.727 185 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 185 N C -0.410 175.013 175.510 -0.145 0.000 1.048 185 N CA 1.245 54.219 53.050 -0.126 0.000 0.714 185 N CB -2.133 36.288 38.487 -0.110 0.000 0.959 185 N HN 0.869 nan 8.380 nan 0.000 0.544 186 Y N -1.109 119.178 120.300 -0.022 0.000 2.811 186 Y HA 0.159 4.709 4.550 0.000 0.000 0.334 186 Y C 0.836 176.721 175.900 -0.026 0.000 1.247 186 Y CA -0.509 57.584 58.100 -0.011 0.000 1.526 186 Y CB 0.110 38.557 38.460 -0.021 0.000 1.284 186 Y HN 0.040 nan 8.280 nan 0.000 0.586 187 T N 5.177 119.749 114.554 0.029 0.000 2.916 187 T HA 0.191 4.541 4.350 -0.000 0.000 0.303 187 T C -0.171 174.508 174.700 -0.036 0.000 1.025 187 T CA -0.131 61.935 62.100 -0.056 0.000 1.142 187 T CB 0.299 69.180 68.868 0.021 0.000 0.947 187 T HN 0.836 nan 8.240 nan 0.000 0.544 188 N N 0.000 118.622 118.700 -0.130 0.000 1.763 188 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 188 N CA 0.000 53.008 53.050 -0.069 0.000 0.885 188 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667