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_C 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 0.000 176.577 176.600 -0.038 0.000 0.988 15 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 15 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 16 V N 2.822 122.724 119.914 -0.020 0.000 2.435 16 V HA 0.314 4.434 4.120 0.000 0.000 0.290 16 V C -0.308 175.781 176.094 -0.009 0.000 1.030 16 V CA -0.585 61.707 62.300 -0.013 0.000 0.881 16 V CB 1.704 33.554 31.823 0.045 0.000 0.983 16 V HN 0.589 nan 8.190 nan 0.000 0.445 17 Q N 3.316 123.096 119.800 -0.034 0.000 2.333 17 Q HA 0.412 4.752 4.340 0.000 0.000 0.265 17 Q C -0.691 175.276 176.000 -0.054 0.000 0.989 17 Q CA -0.407 55.370 55.803 -0.044 0.000 0.842 17 Q CB 2.247 30.941 28.738 -0.074 0.000 1.262 17 Q HN 0.680 nan 8.270 nan 0.000 0.451 18 E N 2.074 122.243 120.200 -0.050 0.000 2.289 18 E HA 0.292 4.642 4.350 0.000 0.000 0.278 18 E C -1.048 175.482 176.600 -0.116 0.000 1.032 18 E CA -0.362 55.961 56.400 -0.128 0.000 0.854 18 E CB 0.931 30.567 29.700 -0.107 0.000 1.046 18 E HN 0.203 nan 8.360 nan 0.000 0.409 19 L N 2.019 123.157 121.223 -0.141 0.000 2.406 19 L HA 0.375 4.716 4.340 0.000 0.000 0.272 19 L C -1.181 175.652 176.870 -0.061 0.000 0.980 19 L CA -0.171 54.617 54.840 -0.087 0.000 0.831 19 L CB 2.048 44.019 42.059 -0.146 0.000 1.253 19 L HN 0.311 nan 8.230 nan 0.000 0.406 20 S N 3.503 119.164 115.700 -0.066 0.000 2.537 20 S HA 0.939 5.410 4.470 0.000 0.000 0.301 20 S C -0.905 173.653 174.600 -0.070 0.000 1.092 20 S CA -0.432 57.636 58.200 -0.220 0.000 1.048 20 S CB 1.891 64.953 63.200 -0.230 0.000 1.053 20 S HN 0.748 nan 8.310 nan 0.000 0.501 21 V N 0.380 120.199 119.914 -0.159 0.000 3.049 21 V HA 0.650 4.771 4.120 0.000 0.000 0.309 21 V C -2.077 174.048 176.094 0.051 0.000 1.148 21 V CA -0.991 61.367 62.300 0.097 0.000 0.990 21 V CB 1.174 33.126 31.823 0.215 0.000 1.039 21 V HN 0.787 nan 8.190 nan 0.000 0.430 22 Y N 1.052 121.563 120.300 0.351 0.000 2.328 22 Y HA 0.581 5.132 4.550 0.000 0.000 0.337 22 Y C 0.475 176.601 175.900 0.377 0.000 1.008 22 Y CA -0.141 58.199 58.100 0.400 0.000 1.129 22 Y CB 1.716 40.385 38.460 0.349 0.000 1.185 22 Y HN 0.865 nan 8.280 nan 0.000 0.476 23 E N 5.131 125.638 120.200 0.512 0.000 2.134 23 E HA 0.502 4.853 4.350 0.000 0.000 0.278 23 E C -1.387 175.399 176.600 0.310 0.000 0.959 23 E CA -0.339 56.286 56.400 0.376 0.000 0.783 23 E CB 0.616 30.562 29.700 0.411 0.000 1.095 23 E HN 0.620 nan 8.360 nan 0.000 0.399 24 I N 3.947 124.683 120.570 0.276 0.000 2.466 24 I HA 0.201 4.372 4.170 0.000 0.000 0.289 24 I C -0.253 175.945 176.117 0.136 0.000 1.026 24 I CA -1.083 60.344 61.300 0.211 0.000 1.078 24 I CB 1.690 39.838 38.000 0.246 0.000 1.249 24 I HN 0.410 nan 8.210 nan 0.000 0.429 25 N N 5.555 124.299 118.700 0.074 0.000 2.415 25 N HA 0.087 4.827 4.740 0.000 0.000 0.250 25 N C 0.351 175.880 175.510 0.032 0.000 1.127 25 N CA 0.191 53.263 53.050 0.036 0.000 0.945 25 N CB 0.563 39.047 38.487 -0.004 0.000 1.196 25 N HN 0.549 nan 8.380 nan 0.000 0.499 26 E N 3.484 123.708 120.200 0.040 0.000 2.437 26 E HA 0.097 4.447 4.350 0.000 0.000 0.189 26 E C 0.364 176.961 176.600 -0.005 0.000 1.054 26 E CA -0.047 56.369 56.400 0.027 0.000 0.874 26 E CB 0.000 29.733 29.700 0.054 0.000 1.011 26 E HN 0.616 nan 8.360 nan 0.000 0.474 27 L N 0.721 121.934 121.223 -0.018 0.000 4.496 27 L HA -0.259 4.081 4.340 0.000 0.000 0.419 27 L C 0.276 177.097 176.870 -0.082 0.000 1.139 27 L CA 0.919 55.734 54.840 -0.041 0.000 0.975 27 L CB -1.550 40.490 42.059 -0.032 0.000 2.099 27 L HN 0.282 nan 8.230 nan 0.000 0.818 28 D N -0.886 119.459 120.400 -0.092 0.000 2.501 28 D HA 0.132 4.772 4.640 0.000 0.000 0.224 28 D C 1.181 177.356 176.300 -0.210 0.000 1.202 28 D CA -0.294 53.618 54.000 -0.147 0.000 0.829 28 D CB 0.261 41.014 40.800 -0.078 0.000 1.023 28 D HN 0.401 nan 8.370 nan 0.000 0.499 29 R N -0.346 120.048 120.500 -0.176 0.000 2.596 29 R HA 0.177 4.518 4.340 0.000 0.000 0.369 29 R C -0.369 175.920 176.300 -0.017 0.000 1.042 29 R CA -0.443 55.603 56.100 -0.090 0.000 1.120 29 R CB -0.258 30.031 30.300 -0.019 0.000 1.353 29 R HN 0.131 nan 8.270 nan 0.000 0.564 30 H N -1.402 117.669 119.070 0.003 0.000 2.958 30 H HA -0.178 4.379 4.556 0.001 0.000 0.274 30 H C -0.322 175.015 175.328 0.014 0.000 1.184 30 H CA 1.074 57.126 56.048 0.006 0.000 1.143 30 H CB -1.296 28.466 29.762 0.000 0.000 1.297 30 H HN 0.067 nan 8.280 nan 0.000 0.356 31 S N 0.833 116.573 115.700 0.067 0.000 2.513 31 S HA 0.512 4.982 4.470 0.000 0.000 0.299 31 S C -2.315 172.312 174.600 0.046 0.000 1.087 31 S CA -1.447 56.796 58.200 0.071 0.000 1.012 31 S CB 1.421 64.662 63.200 0.069 0.000 1.044 31 S HN 0.171 nan 8.310 nan 0.000 0.485 32 P HA 0.370 nan 4.420 nan 0.000 0.276 32 P C -1.432 175.929 177.300 0.102 0.000 1.244 32 P CA -0.629 62.523 63.100 0.086 0.000 0.801 32 P CB 0.548 32.280 31.700 0.053 0.000 1.006 33 K N 1.962 122.429 120.400 0.111 0.000 2.339 33 K HA 0.435 4.756 4.320 0.000 0.000 0.264 33 K C -0.790 175.888 176.600 0.130 0.000 0.986 33 K CA -0.485 55.865 56.287 0.105 0.000 0.866 33 K CB -0.342 32.206 32.500 0.081 0.000 1.103 33 K HN 0.339 nan 8.250 nan 0.000 0.441 34 I N 6.208 126.868 120.570 0.149 0.000 2.315 34 I HA 0.243 4.413 4.170 0.000 0.000 0.291 34 I C -0.351 175.857 176.117 0.151 0.000 1.006 34 I CA -0.707 60.717 61.300 0.206 0.000 1.265 34 I CB 0.843 39.004 38.000 0.268 0.000 1.387 34 I HN 0.385 nan 8.210 nan 0.000 0.475 35 L N 6.862 128.176 121.223 0.151 0.000 2.272 35 L HA 0.366 4.706 4.340 0.000 0.000 0.284 35 L C -0.067 176.871 176.870 0.113 0.000 1.045 35 L CA -0.666 54.239 54.840 0.107 0.000 0.842 35 L CB 0.599 42.711 42.059 0.088 0.000 1.224 35 L HN 0.442 nan 8.230 nan 0.000 0.430 36 K N 2.913 123.365 120.400 0.087 0.000 2.285 36 K HA 0.271 4.591 4.320 0.000 0.000 0.286 36 K C 0.290 176.908 176.600 0.030 0.000 1.072 36 K CA 0.057 56.385 56.287 0.068 0.000 0.913 36 K CB 0.566 33.091 32.500 0.043 0.000 1.067 36 K HN 0.409 nan 8.250 nan 0.000 0.479 37 N N 2.131 120.828 118.700 -0.005 0.000 2.218 37 N HA 0.091 4.831 4.740 0.000 0.000 0.224 37 N C -0.573 174.776 175.510 -0.268 0.000 1.248 37 N CA -0.092 52.898 53.050 -0.100 0.000 0.875 37 N CB 0.636 39.069 38.487 -0.089 0.000 1.165 37 N HN 0.526 nan 8.380 nan 0.000 0.485 38 A N 1.062 123.778 122.820 -0.173 0.000 2.462 38 A HA 0.333 4.653 4.320 0.000 0.000 0.243 38 A C -0.229 177.259 177.584 -0.159 0.000 1.076 38 A CA -0.060 51.841 52.037 -0.227 0.000 0.773 38 A CB -0.485 18.476 19.000 -0.065 0.000 1.010 38 A HN 0.196 nan 8.150 nan 0.000 0.493 39 F N 2.567 122.523 119.950 0.011 0.000 2.659 39 F HA 0.357 4.884 4.527 0.000 0.000 0.360 39 F C 1.085 176.878 175.800 -0.013 0.000 1.218 39 F CA 0.243 58.242 58.000 -0.001 0.000 1.317 39 F CB 0.099 39.100 39.000 0.002 0.000 1.697 39 F HN 0.480 nan 8.300 nan 0.000 0.637 40 S N 1.447 117.218 115.700 0.118 0.000 2.535 40 S HA 0.554 5.024 4.470 0.000 0.000 0.272 40 S C -0.463 174.123 174.600 -0.022 0.000 1.149 40 S CA -0.722 57.498 58.200 0.032 0.000 0.888 40 S CB 0.925 64.124 63.200 -0.000 0.000 1.110 40 S HN 0.320 nan 8.310 nan 0.000 0.463 44 G N 0.998 109.904 108.800 0.176 0.000 2.682 44 G HA2 0.561 4.521 3.960 0.000 0.000 0.290 44 G HA3 0.561 4.521 3.960 0.000 0.000 0.290 44 G C -2.106 172.818 174.900 0.039 0.000 1.425 44 G CA -1.125 44.018 45.100 0.070 0.000 0.807 44 G HN 0.687 nan 8.290 nan 0.000 0.482 45 L N 0.933 122.160 121.223 0.006 0.000 2.540 45 L HA 0.416 4.756 4.340 0.000 0.000 0.276 45 L C 1.479 178.334 176.870 -0.026 0.000 1.212 45 L CA 2.735 57.572 54.840 -0.006 0.000 0.893 45 L CB 0.575 42.629 42.059 -0.008 0.000 1.138 45 L HN 1.779 nan 8.230 nan 0.000 0.491 46 G N 2.470 111.265 108.800 -0.008 0.000 2.391 46 G HA2 -0.199 3.761 3.960 0.000 0.000 0.204 46 G HA3 -0.199 3.761 3.960 0.000 0.000 0.204 46 G C -0.046 174.867 174.900 0.021 0.000 1.012 46 G CA -0.029 45.054 45.100 -0.028 0.000 0.651 46 G HN 0.606 nan 8.290 nan 0.000 0.494 47 D N 1.286 121.730 120.400 0.074 0.000 2.351 47 D HA 0.586 5.226 4.640 0.000 0.000 0.251 47 D C 0.429 176.827 176.300 0.162 0.000 1.137 47 D CA 0.372 54.468 54.000 0.160 0.000 0.879 47 D CB 1.440 42.434 40.800 0.323 0.000 1.181 47 D HN 0.330 nan 8.370 nan 0.000 0.448 48 L N 1.521 122.840 121.223 0.162 0.000 2.365 48 L HA 0.477 4.817 4.340 0.000 0.000 0.273 48 L C -0.555 176.415 176.870 0.166 0.000 1.000 48 L CA -1.004 53.924 54.840 0.147 0.000 0.819 48 L CB 2.299 44.421 42.059 0.105 0.000 1.284 48 L HN 0.019 nan 8.230 nan 0.000 0.418 49 V N 3.275 123.284 119.914 0.158 0.000 2.380 49 V HA 0.257 4.378 4.120 0.000 0.000 0.268 49 V C -2.340 173.853 176.094 0.166 0.000 1.008 49 V CA -1.509 60.875 62.300 0.141 0.000 0.823 49 V CB 1.223 33.087 31.823 0.067 0.000 1.053 49 V HN 0.563 nan 8.190 nan 0.000 0.446 50 P HA 0.341 nan 4.420 nan 0.000 0.268 50 P C -0.739 176.648 177.300 0.145 0.000 1.205 50 P CA 0.230 63.383 63.100 0.088 0.000 0.771 50 P CB 0.313 32.029 31.700 0.026 0.000 0.858 51 F N -1.216 118.672 119.950 -0.104 0.000 2.686 51 F HA 0.818 5.345 4.527 0.000 0.000 0.311 51 F C -1.173 174.553 175.800 -0.124 0.000 1.128 51 F CA -0.917 57.008 58.000 -0.125 0.000 0.946 51 F CB 1.634 40.510 39.000 -0.208 0.000 1.336 51 F HN 0.248 nan 8.300 nan 0.000 0.457 52 T N 1.966 116.490 114.554 -0.051 0.000 3.483 52 T HA 0.433 4.784 4.350 0.000 0.000 0.329 52 T C -1.939 172.770 174.700 0.016 0.000 1.014 52 T CA -0.564 61.463 62.100 -0.122 0.000 1.056 52 T CB 0.619 69.396 68.868 -0.151 0.000 1.090 52 T HN 0.819 nan 8.240 nan 0.000 0.460 53 N N 2.905 121.629 118.700 0.039 0.000 2.457 53 N HA 0.534 5.274 4.740 0.000 0.000 0.290 53 N C -0.679 174.832 175.510 0.000 0.000 1.232 53 N CA -0.783 52.291 53.050 0.040 0.000 0.852 53 N CB 1.715 40.246 38.487 0.075 0.000 1.313 53 N HN 0.575 nan 8.380 nan 0.000 0.522 54 K N 0.398 120.803 120.400 0.010 0.000 2.154 54 K HA 0.381 4.701 4.320 0.000 0.000 0.264 54 K C -0.726 175.830 176.600 -0.074 0.000 1.008 54 K CA -0.414 55.828 56.287 -0.074 0.000 0.937 54 K CB 0.729 33.167 32.500 -0.103 0.000 1.002 54 K HN 0.211 nan 8.250 nan 0.000 0.469 55 L N 2.945 124.036 121.223 -0.220 0.000 2.362 55 L HA 0.414 4.754 4.340 0.000 0.000 0.275 55 L C -1.644 175.055 176.870 -0.285 0.000 0.998 55 L CA -0.393 54.369 54.840 -0.130 0.000 0.820 55 L CB 0.998 42.960 42.059 -0.163 0.000 1.270 55 L HN 0.491 nan 8.230 nan 0.000 0.415 56 Y N 0.740 121.113 120.300 0.122 0.000 2.562 56 Y HA 0.574 5.125 4.550 0.000 0.000 0.343 56 Y C 0.676 176.701 175.900 0.208 0.000 1.025 56 Y CA -0.738 57.447 58.100 0.142 0.000 1.082 56 Y CB 1.775 40.326 38.460 0.151 0.000 1.264 56 Y HN 0.685 nan 8.280 nan 0.000 0.478 57 T N -1.876 112.898 114.554 0.365 0.000 2.906 57 T HA 0.100 4.450 4.350 0.000 0.000 0.320 57 T C 1.425 176.368 174.700 0.405 0.000 1.088 57 T CA 0.015 62.308 62.100 0.323 0.000 1.120 57 T CB 0.819 69.840 68.868 0.255 0.000 1.000 57 T HN 0.925 nan 8.240 nan 0.000 0.550 58 G N 1.475 110.481 108.800 0.343 0.000 2.475 58 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 58 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 58 G C 1.072 176.247 174.900 0.458 0.000 1.125 58 G CA 0.944 46.293 45.100 0.415 0.000 0.755 58 G HN 0.968 nan 8.290 nan 0.000 0.565 59 D N -0.200 120.376 120.400 0.294 0.000 2.349 59 D HA 0.086 4.727 4.640 0.000 0.000 0.224 59 D C 1.552 177.941 176.300 0.148 0.000 1.029 59 D CA -0.288 53.834 54.000 0.203 0.000 0.879 59 D CB -0.288 40.595 40.800 0.139 0.000 0.906 59 D HN 0.340 nan 8.370 nan 0.000 0.528 60 L N -1.488 119.848 121.223 0.188 0.000 4.884 60 L HA -0.324 4.016 4.340 0.000 0.000 0.430 60 L C 1.508 178.401 176.870 0.039 0.000 1.087 60 L CA 1.103 55.976 54.840 0.054 0.000 1.033 60 L CB -1.320 40.652 42.059 -0.146 0.000 2.030 60 L HN 0.110 nan 8.230 nan 0.000 0.762 61 K N 0.041 120.499 120.400 0.097 0.000 2.243 61 K HA 0.082 4.402 4.320 0.000 0.000 0.201 61 K C 0.469 177.137 176.600 0.113 0.000 1.051 61 K CA 0.851 57.185 56.287 0.080 0.000 0.970 61 K CB 0.187 32.734 32.500 0.079 0.000 0.755 61 K HN 0.284 nan 8.250 nan 0.000 0.465 62 K N 1.041 121.549 120.400 0.180 0.000 2.468 62 K HA 0.258 4.578 4.320 0.000 0.000 0.252 62 K C -1.059 175.685 176.600 0.239 0.000 0.932 62 K CA -0.983 55.409 56.287 0.176 0.000 0.794 62 K CB 2.373 34.964 32.500 0.152 0.000 1.241 62 K HN -0.193 nan 8.250 nan 0.000 0.428 63 R N 1.855 122.417 120.500 0.104 0.000 2.316 63 R HA 0.049 4.390 4.340 0.000 0.000 0.314 63 R C 0.635 176.885 176.300 -0.083 0.000 1.069 63 R CA 0.025 56.011 56.100 -0.190 0.000 0.959 63 R CB 0.430 30.488 30.300 -0.404 0.000 0.987 63 R HN 0.585 nan 8.270 nan 0.000 0.446 64 V N 1.740 121.609 119.914 -0.074 0.000 2.949 64 V HA 0.566 4.686 4.120 0.000 0.000 0.245 64 V C 0.833 176.951 176.094 0.040 0.000 1.086 64 V CA 1.238 63.566 62.300 0.046 0.000 1.097 64 V CB -0.266 31.580 31.823 0.039 0.000 0.762 64 V HN 0.841 nan 8.190 nan 0.000 0.470 65 G N 1.052 109.814 108.800 -0.064 0.000 2.564 65 G HA2 0.348 4.308 3.960 0.000 0.000 0.139 65 G HA3 0.348 4.308 3.960 0.000 0.000 0.139 65 G C -1.212 173.641 174.900 -0.078 0.000 1.147 65 G CA -0.216 44.881 45.100 -0.006 0.000 1.031 65 G HN 1.132 nan 8.290 nan 0.000 0.482 66 I N -1.445 119.099 120.570 -0.043 0.000 3.102 66 I HA 0.799 4.969 4.170 0.000 0.000 0.310 66 I C -0.034 176.050 176.117 -0.055 0.000 1.246 66 I CA -0.759 60.509 61.300 -0.052 0.000 0.979 66 I CB 2.077 40.050 38.000 -0.045 0.000 1.267 66 I HN 0.773 nan 8.210 nan 0.000 0.451 67 T N 0.611 115.094 114.554 -0.118 0.000 2.918 67 T HA 0.858 5.209 4.350 0.000 0.000 0.283 67 T C -0.229 174.353 174.700 -0.197 0.000 1.001 67 T CA -0.473 61.499 62.100 -0.212 0.000 1.041 67 T CB 1.636 70.376 68.868 -0.215 0.000 1.028 67 T HN 1.279 nan 8.240 nan 0.000 0.511 68 A N 0.607 123.272 122.820 -0.257 0.000 2.480 68 A HA 0.872 5.193 4.320 0.000 0.000 0.289 68 A C 0.094 177.401 177.584 -0.462 0.000 1.044 68 A CA -0.100 51.712 52.037 -0.376 0.000 0.761 68 A CB 1.030 19.963 19.000 -0.112 0.000 1.289 68 A HN 1.790 nan 8.150 nan 0.000 0.401 69 G N -0.161 108.132 108.800 -0.844 0.000 2.512 69 G HA2 0.579 4.539 3.960 0.000 0.000 0.181 69 G HA3 0.579 4.539 3.960 0.000 0.000 0.181 69 G C -2.203 172.439 174.900 -0.431 0.000 1.173 69 G CA 0.187 45.013 45.100 -0.456 0.000 0.988 69 G HN 1.895 nan 8.290 nan 0.000 0.485 70 L N 0.077 121.297 121.223 -0.006 0.000 2.438 70 L HA 0.800 5.140 4.340 0.000 0.000 0.270 70 L C -0.810 176.230 176.870 0.283 0.000 0.972 70 L CA -0.599 54.334 54.840 0.155 0.000 0.831 70 L CB 1.651 43.769 42.059 0.099 0.000 1.273 70 L HN 0.731 nan 8.230 nan 0.000 0.405 71 C N 4.211 123.652 119.300 0.236 0.000 2.295 71 C HA 0.719 5.179 4.460 0.000 0.000 0.331 71 C C -0.059 175.056 174.990 0.209 0.000 1.280 71 C CA -0.723 58.354 59.018 0.100 0.000 1.746 71 C CB 1.050 28.577 27.740 -0.355 0.000 2.328 71 C HN 0.562 nan 8.230 nan 0.000 0.521 72 V N 5.585 125.651 119.914 0.253 0.000 2.347 72 V HA 0.243 4.363 4.120 0.000 0.000 0.280 72 V C 0.166 176.393 176.094 0.221 0.000 1.021 72 V CA -0.400 62.024 62.300 0.207 0.000 0.847 72 V CB 1.296 33.205 31.823 0.143 0.000 0.990 72 V HN 0.706 nan 8.190 nan 0.000 0.444 73 V N 6.524 126.527 119.914 0.148 0.000 2.585 73 V HA 0.084 4.205 4.120 0.000 0.000 0.296 73 V C 1.085 177.143 176.094 -0.059 0.000 1.035 73 V CA 0.348 62.587 62.300 -0.102 0.000 1.084 73 V CB 0.913 32.650 31.823 -0.144 0.000 0.953 73 V HN 0.672 nan 8.190 nan 0.000 0.483 74 I N 2.641 123.145 120.570 -0.110 0.000 2.947 74 I HA 0.229 4.399 4.170 0.000 0.000 0.263 74 I C 0.899 176.987 176.117 -0.048 0.000 1.130 74 I CA 0.919 62.191 61.300 -0.046 0.000 1.448 74 I CB -0.203 37.785 38.000 -0.021 0.000 1.222 74 I HN 0.914 nan 8.210 nan 0.000 0.453 75 E N -0.046 120.103 120.200 -0.084 0.000 2.388 75 E HA 0.183 4.533 4.350 0.000 0.000 0.281 75 E C -1.189 175.397 176.600 -0.024 0.000 1.046 75 E CA -0.677 55.704 56.400 -0.031 0.000 0.825 75 E CB 1.434 31.123 29.700 -0.017 0.000 1.243 75 E HN 0.089 nan 8.360 nan 0.000 0.438 76 H N 0.809 119.845 119.070 -0.058 0.000 2.629 76 H HA 0.412 4.969 4.556 0.000 0.000 0.357 76 H C -0.829 174.461 175.328 -0.063 0.000 1.121 76 H CA -0.019 56.001 56.048 -0.048 0.000 1.406 76 H CB 1.313 31.070 29.762 -0.008 0.000 1.456 76 H HN 0.275 nan 8.280 nan 0.000 0.579 77 V N 8.902 128.428 119.914 -0.646 0.000 2.266 77 V HA 0.162 4.282 4.120 0.000 0.000 0.266 77 V C -1.683 174.032 176.094 -0.632 0.000 1.036 77 V CA -1.099 60.898 62.300 -0.505 0.000 0.828 77 V CB 1.075 32.607 31.823 -0.486 0.000 1.081 77 V HN 0.857 nan 8.190 nan 0.000 0.449 78 P HA -0.156 nan 4.420 nan 0.000 0.218 78 P C 1.268 178.448 177.300 -0.199 0.000 1.149 78 P CA 1.171 64.124 63.100 -0.245 0.000 0.817 78 P CB 0.414 32.112 31.700 -0.003 0.000 0.785 79 E N 0.489 120.563 120.200 -0.209 0.000 2.338 79 E HA -0.134 4.217 4.350 0.000 0.000 0.197 79 E C 1.269 177.727 176.600 -0.238 0.000 1.007 79 E CA 0.918 57.210 56.400 -0.181 0.000 0.849 79 E CB -0.498 29.110 29.700 -0.153 0.000 0.774 79 E HN 0.262 nan 8.360 nan 0.000 0.506 80 K N 0.678 120.848 120.400 -0.383 0.000 2.358 80 K HA 0.120 4.440 4.320 0.000 0.000 0.200 80 K C 0.056 176.450 176.600 -0.344 0.000 1.030 80 K CA -0.253 55.747 56.287 -0.478 0.000 1.097 80 K CB 0.555 32.397 32.500 -1.096 0.000 0.862 80 K HN -0.062 nan 8.250 nan 0.000 0.534 81 K N 0.588 120.823 120.400 -0.276 0.000 3.150 81 K HA -0.189 4.132 4.320 0.000 0.000 0.267 81 K C -0.054 176.467 176.600 -0.132 0.000 1.028 81 K CA 0.798 56.995 56.287 -0.149 0.000 0.753 81 K CB -1.238 31.222 32.500 -0.067 0.000 1.288 81 K HN 0.534 nan 8.250 nan 0.000 0.473 82 G N -0.779 107.879 108.800 -0.236 0.000 2.634 82 G HA2 0.618 4.578 3.960 0.000 0.000 0.309 82 G HA3 0.618 4.578 3.960 0.000 0.000 0.309 82 G C -1.645 173.191 174.900 -0.106 0.000 1.299 82 G CA -0.873 44.186 45.100 -0.068 0.000 0.798 82 G HN 0.010 nan 8.290 nan 0.000 0.490 83 E N -0.150 120.033 120.200 -0.029 0.000 2.277 83 E HA 0.487 4.838 4.350 0.000 0.000 0.266 83 E C -0.725 175.739 176.600 -0.227 0.000 0.901 83 E CA -0.934 55.347 56.400 -0.199 0.000 0.782 83 E CB 2.781 32.158 29.700 -0.538 0.000 1.228 83 E HN 0.600 nan 8.360 nan 0.000 0.424 84 R N 2.124 122.473 120.500 -0.251 0.000 2.295 84 R HA 0.461 4.801 4.340 0.000 0.000 0.324 84 R C -1.137 174.958 176.300 -0.341 0.000 0.968 84 R CA -0.298 55.679 56.100 -0.205 0.000 0.837 84 R CB 0.352 30.624 30.300 -0.048 0.000 1.133 84 R HN 0.299 nan 8.270 nan 0.000 0.450 85 F N 1.589 121.446 119.950 -0.155 0.000 2.470 85 F HA 0.311 4.839 4.527 0.001 0.000 0.329 85 F C 0.202 176.010 175.800 0.014 0.000 1.072 85 F CA -0.863 57.094 58.000 -0.072 0.000 0.989 85 F CB 1.761 40.725 39.000 -0.060 0.000 1.193 85 F HN 0.467 nan 8.300 nan 0.000 0.481 86 E N 1.558 121.910 120.200 0.253 0.000 2.113 86 E HA 0.649 5.000 4.350 0.000 0.000 0.273 86 E C -1.380 175.366 176.600 0.242 0.000 0.924 86 E CA -0.495 56.031 56.400 0.209 0.000 0.764 86 E CB 1.199 30.988 29.700 0.149 0.000 1.104 86 E HN 0.662 nan 8.360 nan 0.000 0.406 87 A N 3.659 126.645 122.820 0.278 0.000 2.330 87 A HA 0.716 5.037 4.320 0.000 0.000 0.327 87 A C -0.751 177.081 177.584 0.413 0.000 1.155 87 A CA -0.662 51.576 52.037 0.335 0.000 0.803 87 A CB 1.388 20.596 19.000 0.347 0.000 1.208 87 A HN 0.579 nan 8.150 nan 0.000 0.477 88 T N 2.924 117.729 114.554 0.419 0.000 2.906 88 T HA 0.634 4.985 4.350 0.000 0.000 0.302 88 T C -1.134 173.814 174.700 0.413 0.000 1.002 88 T CA -0.145 62.160 62.100 0.343 0.000 0.988 88 T CB 0.230 69.216 68.868 0.197 0.000 0.972 88 T HN 0.886 nan 8.240 nan 0.000 0.447 89 Y N -0.520 119.838 120.300 0.097 0.000 2.750 89 Y HA 0.812 5.363 4.550 0.000 0.000 0.335 89 Y C -1.043 174.861 175.900 0.008 0.000 1.252 89 Y CA -1.406 56.687 58.100 -0.013 0.000 1.064 89 Y CB 0.545 38.970 38.460 -0.058 0.000 1.321 89 Y HN 0.390 nan 8.280 nan 0.000 0.451 90 S N 0.326 116.020 115.700 -0.009 0.000 2.599 90 S HA 0.776 5.247 4.470 0.000 0.000 0.294 90 S C -1.739 172.664 174.600 -0.329 0.000 1.094 90 S CA -0.724 57.396 58.200 -0.134 0.000 0.931 90 S CB 1.173 64.193 63.200 -0.300 0.000 1.093 90 S HN 0.478 nan 8.310 nan 0.000 0.488 91 F N 1.632 121.347 119.950 -0.392 0.000 2.449 91 F HA 0.477 5.004 4.527 0.000 0.000 0.342 91 F C -0.828 174.671 175.800 -0.503 0.000 1.127 91 F CA -0.680 57.111 58.000 -0.348 0.000 0.975 91 F CB 1.004 39.855 39.000 -0.248 0.000 1.146 91 F HN 0.461 nan 8.300 nan 0.000 0.444 92 Y N 2.822 123.073 120.300 -0.083 0.000 2.330 92 Y HA 0.397 4.948 4.550 0.000 0.000 0.336 92 Y C -0.377 175.427 175.900 -0.161 0.000 1.036 92 Y CA -0.769 57.334 58.100 0.005 0.000 1.125 92 Y CB 0.981 39.423 38.460 -0.030 0.000 1.194 92 Y HN 0.481 nan 8.280 nan 0.000 0.469 93 F N 2.081 122.202 119.950 0.285 0.000 2.831 93 F HA 0.403 4.930 4.527 0.000 0.000 0.355 93 F C 1.144 177.136 175.800 0.320 0.000 1.341 93 F CA -0.212 57.978 58.000 0.317 0.000 1.201 93 F CB 0.267 39.523 39.000 0.427 0.000 1.058 93 F HN 0.845 nan 8.300 nan 0.000 0.514 94 G N 0.738 109.727 108.800 0.316 0.000 2.622 94 G HA2 -0.396 3.565 3.960 0.000 0.000 0.307 94 G HA3 -0.396 3.565 3.960 0.000 0.000 0.307 94 G C 0.973 175.949 174.900 0.126 0.000 1.226 94 G CA 0.724 45.928 45.100 0.173 0.000 0.997 94 G HN 0.311 nan 8.290 nan 0.000 0.551 95 D N -0.202 120.177 120.400 -0.035 0.000 2.310 95 D HA 0.029 4.670 4.640 0.000 0.000 0.212 95 D C 2.111 178.379 176.300 -0.053 0.000 0.965 95 D CA 1.169 55.106 54.000 -0.104 0.000 0.879 95 D CB -0.110 40.545 40.800 -0.241 0.000 0.921 95 D HN 0.469 nan 8.370 nan 0.000 0.510 96 Y N 0.311 120.705 120.300 0.155 0.000 2.395 96 Y HA 0.200 4.750 4.550 0.000 0.000 0.293 96 Y C 1.920 177.891 175.900 0.118 0.000 1.123 96 Y CA 0.710 58.859 58.100 0.082 0.000 1.227 96 Y CB 0.107 38.600 38.460 0.054 0.000 1.012 96 Y HN -0.001 nan 8.280 nan 0.000 0.552 97 G N -0.796 108.267 108.800 0.438 0.000 2.265 97 G HA2 0.118 4.079 3.960 0.000 0.000 0.246 97 G HA3 0.118 4.079 3.960 0.000 0.000 0.246 97 G C -1.387 173.875 174.900 0.603 0.000 1.299 97 G CA -0.476 44.895 45.100 0.451 0.000 1.117 97 G HN 0.579 nan 8.290 nan 0.000 0.485 98 H N -1.858 117.412 119.070 0.333 0.000 3.017 98 H HA 0.819 5.375 4.556 0.000 0.000 0.346 98 H C -1.277 173.903 175.328 -0.247 0.000 1.286 98 H CA -1.178 54.860 56.048 -0.016 0.000 1.120 98 H CB 1.296 30.820 29.762 -0.396 0.000 1.860 98 H HN 0.656 nan 8.280 nan 0.000 0.542 99 L N 1.594 122.572 121.223 -0.408 0.000 2.346 99 L HA 0.632 4.972 4.340 0.000 0.000 0.274 99 L C -0.484 176.350 176.870 -0.059 0.000 1.007 99 L CA -0.763 53.797 54.840 -0.467 0.000 0.818 99 L CB 2.246 43.789 42.059 -0.859 0.000 1.284 99 L HN 0.699 nan 8.230 nan 0.000 0.424 100 S N 1.278 116.959 115.700 -0.032 0.000 2.532 100 S HA 0.805 5.275 4.470 0.000 0.000 0.301 100 S C -0.736 173.888 174.600 0.040 0.000 1.083 100 S CA -0.649 57.598 58.200 0.077 0.000 1.025 100 S CB 2.340 65.619 63.200 0.131 0.000 1.056 100 S HN 0.436 nan 8.310 nan 0.000 0.494 101 V N 0.679 120.601 119.914 0.013 0.000 3.078 101 V HA 0.788 4.908 4.120 0.000 0.000 0.311 101 V C -1.366 174.753 176.094 0.042 0.000 1.138 101 V CA -0.725 61.571 62.300 -0.007 0.000 1.007 101 V CB 1.919 33.687 31.823 -0.091 0.000 1.045 101 V HN 0.851 nan 8.190 nan 0.000 0.432 102 Q N 0.357 120.209 119.800 0.086 0.000 2.284 102 Q HA 0.709 5.049 4.340 0.000 0.000 0.269 102 Q C -0.413 175.678 176.000 0.150 0.000 1.026 102 Q CA 0.234 56.119 55.803 0.137 0.000 0.831 102 Q CB 2.122 30.928 28.738 0.113 0.000 1.322 102 Q HN 1.784 nan 8.270 nan 0.000 0.419 103 G N 2.598 111.512 108.800 0.190 0.000 2.350 103 G HA2 0.153 4.113 3.960 0.000 0.000 0.276 103 G HA3 0.153 4.113 3.960 0.000 0.000 0.276 103 G C -3.211 171.813 174.900 0.207 0.000 1.313 103 G CA -0.742 44.464 45.100 0.177 0.000 0.903 103 G HN 0.433 nan 8.290 nan 0.000 0.490 104 P HA 0.398 nan 4.420 nan 0.000 0.286 104 P C -1.751 175.682 177.300 0.221 0.000 1.269 104 P CA -0.096 63.102 63.100 0.163 0.000 0.787 104 P CB 1.258 33.018 31.700 0.101 0.000 0.920 105 Y N 4.987 125.339 120.300 0.087 0.000 2.345 105 Y HA 0.436 4.986 4.550 0.000 0.000 0.331 105 Y C -1.389 174.524 175.900 0.022 0.000 0.959 105 Y CA -1.445 56.676 58.100 0.034 0.000 1.204 105 Y CB 0.680 39.123 38.460 -0.028 0.000 1.135 105 Y HN 0.196 nan 8.280 nan 0.000 0.477 106 L N 6.389 127.370 121.223 -0.404 0.000 2.287 106 L HA 0.310 4.651 4.340 0.000 0.000 0.287 106 L C 1.266 177.611 176.870 -0.874 0.000 1.022 106 L CA -0.355 54.022 54.840 -0.772 0.000 0.814 106 L CB 1.909 43.407 42.059 -0.935 0.000 1.217 106 L HN 0.771 nan 8.230 nan 0.000 0.420 107 T N -1.792 112.287 114.554 -0.792 0.000 3.007 107 T HA -0.166 4.184 4.350 0.000 0.000 0.270 107 T C 1.234 175.736 174.700 -0.331 0.000 1.107 107 T CA 1.071 62.829 62.100 -0.571 0.000 1.118 107 T CB -0.349 68.148 68.868 -0.618 0.000 0.889 107 T HN 0.671 nan 8.240 nan 0.000 0.506 108 Y N 1.303 121.462 120.300 -0.236 0.000 2.449 108 Y HA 0.521 5.071 4.550 0.000 0.000 0.254 108 Y C 0.452 176.299 175.900 -0.089 0.000 1.140 108 Y CA -0.892 57.111 58.100 -0.161 0.000 1.272 108 Y CB 0.073 38.434 38.460 -0.165 0.000 1.114 108 Y HN 0.529 nan 8.280 nan 0.000 0.525 109 E N -0.638 119.420 120.200 -0.237 0.000 2.416 109 E HA 0.206 4.556 4.350 0.000 0.000 0.280 109 E C -1.708 174.816 176.600 -0.128 0.000 1.055 109 E CA -1.015 55.329 56.400 -0.094 0.000 0.825 109 E CB 0.827 30.532 29.700 0.008 0.000 1.312 109 E HN -0.088 nan 8.360 nan 0.000 0.452 110 D N 1.126 121.489 120.400 -0.063 0.000 2.423 110 D HA 0.280 4.920 4.640 0.000 0.000 0.238 110 D C -0.253 176.001 176.300 -0.078 0.000 1.142 110 D CA 0.575 54.524 54.000 -0.085 0.000 0.884 110 D CB 1.104 41.856 40.800 -0.078 0.000 1.199 110 D HN 0.526 nan 8.370 nan 0.000 0.438 111 S N -0.078 115.552 115.700 -0.117 0.000 2.651 111 S HA 0.725 5.195 4.470 0.000 0.000 0.279 111 S C -1.075 173.434 174.600 -0.151 0.000 1.148 111 S CA -0.982 57.199 58.200 -0.033 0.000 0.837 111 S CB 1.026 64.238 63.200 0.019 0.000 1.138 111 S HN 0.245 nan 8.310 nan 0.000 0.478 112 F N 0.579 120.541 119.950 0.020 0.000 2.458 112 F HA 0.662 5.189 4.527 0.000 0.000 0.336 112 F C -0.595 175.227 175.800 0.038 0.000 1.114 112 F CA -0.752 57.260 58.000 0.020 0.000 0.987 112 F CB 1.580 40.587 39.000 0.010 0.000 1.130 112 F HN 0.389 nan 8.300 nan 0.000 0.458 113 L N 2.781 124.105 121.223 0.168 0.000 2.334 113 L HA 0.745 5.085 4.340 0.000 0.000 0.272 113 L C 0.087 177.031 176.870 0.122 0.000 1.020 113 L CA -0.813 54.111 54.840 0.141 0.000 0.812 113 L CB 1.408 43.541 42.059 0.123 0.000 1.264 113 L HN 0.661 nan 8.230 nan 0.000 0.439 114 A N 2.397 125.284 122.820 0.111 0.000 2.401 114 A HA 0.549 4.869 4.320 0.000 0.000 0.259 114 A C -0.112 177.520 177.584 0.080 0.000 1.103 114 A CA -0.206 51.890 52.037 0.099 0.000 0.789 114 A CB -0.309 18.745 19.000 0.091 0.000 1.035 114 A HN 0.627 nan 8.150 nan 0.000 0.491 115 I N 3.052 123.676 120.570 0.090 0.000 2.322 115 I HA 0.103 4.273 4.170 0.000 0.000 0.292 115 I C 1.526 177.692 176.117 0.081 0.000 1.060 115 I CA 0.057 61.406 61.300 0.081 0.000 1.309 115 I CB 1.141 39.197 38.000 0.093 0.000 1.415 115 I HN 0.889 nan 8.210 nan 0.000 0.492 116 T N 1.471 116.062 114.554 0.060 0.000 3.067 116 T HA 0.389 4.739 4.350 0.000 0.000 0.257 116 T C 0.811 175.540 174.700 0.048 0.000 1.105 116 T CA 0.292 62.428 62.100 0.061 0.000 1.104 116 T CB 0.329 69.234 68.868 0.062 0.000 0.925 116 T HN 0.809 nan 8.240 nan 0.000 0.498 117 G N -1.200 107.614 108.800 0.022 0.000 2.343 117 G HA2 0.496 4.457 3.960 0.000 0.000 0.289 117 G HA3 0.496 4.457 3.960 0.000 0.000 0.289 117 G C -0.805 174.035 174.900 -0.100 0.000 1.295 117 G CA -0.385 44.712 45.100 -0.005 0.000 0.869 117 G HN 0.744 nan 8.290 nan 0.000 0.522 118 G N -1.675 107.041 108.800 -0.140 0.000 2.687 118 G HA2 1.035 4.996 3.960 0.000 0.000 0.291 118 G HA3 1.035 4.996 3.960 0.000 0.000 0.291 118 G C -0.806 173.929 174.900 -0.276 0.000 1.420 118 G CA 0.450 45.367 45.100 -0.306 0.000 0.796 118 G HN 2.066 nan 8.290 nan 0.000 0.485 119 A N -1.633 120.983 122.820 -0.341 0.000 2.527 119 A HA 1.064 5.384 4.320 0.000 0.000 0.293 119 A C 0.704 178.317 177.584 0.049 0.000 1.117 119 A CA 0.491 52.481 52.037 -0.077 0.000 0.723 119 A CB 1.213 20.246 19.000 0.054 0.000 1.313 119 A HN 2.756 nan 8.150 nan 0.000 0.411 120 G N -0.054 108.770 108.800 0.040 0.000 2.509 120 G HA2 -0.173 3.788 3.960 0.000 0.000 0.259 120 G HA3 -0.173 3.788 3.960 0.000 0.000 0.259 120 G C 1.081 175.920 174.900 -0.101 0.000 1.169 120 G CA 0.984 46.096 45.100 0.020 0.000 0.953 120 G HN 2.177 nan 8.290 nan 0.000 0.563 121 I N -1.700 118.718 120.570 -0.253 0.000 2.756 121 I HA 0.217 4.388 4.170 0.000 0.000 0.262 121 I C 2.067 177.804 176.117 -0.634 0.000 1.225 121 I CA 1.826 62.843 61.300 -0.472 0.000 1.472 121 I CB -0.344 37.288 38.000 -0.614 0.000 1.094 121 I HN 0.222 nan 8.210 nan 0.000 0.454 122 F N 1.478 121.313 119.950 -0.192 0.000 2.765 122 F HA 0.273 4.801 4.527 0.000 0.000 0.302 122 F C 1.322 177.007 175.800 -0.190 0.000 1.111 122 F CA -0.407 57.442 58.000 -0.251 0.000 1.359 122 F CB -0.523 38.261 39.000 -0.360 0.000 1.097 122 F HN 0.066 nan 8.300 nan 0.000 0.577 123 E N 1.154 121.336 120.200 -0.030 0.000 2.529 123 E HA 0.093 4.443 4.350 0.000 0.000 0.259 123 E C 1.350 177.946 176.600 -0.005 0.000 0.966 123 E CA 1.180 57.567 56.400 -0.022 0.000 0.937 123 E CB 0.517 30.201 29.700 -0.026 0.000 0.923 123 E HN 0.570 nan 8.360 nan 0.000 0.468 124 G N 2.790 111.601 108.800 0.018 0.000 2.199 124 G HA2 -0.297 3.664 3.960 0.000 0.000 0.254 124 G HA3 -0.297 3.664 3.960 0.000 0.000 0.254 124 G C 0.403 175.380 174.900 0.129 0.000 0.982 124 G CA 0.359 45.496 45.100 0.061 0.000 0.632 124 G HN 0.910 nan 8.290 nan 0.000 0.529 125 A N -0.051 122.814 122.820 0.075 0.000 2.462 125 A HA 0.697 5.018 4.320 0.000 0.000 0.243 125 A C -0.042 177.638 177.584 0.160 0.000 1.076 125 A CA 1.030 53.101 52.037 0.057 0.000 0.773 125 A CB 0.087 19.080 19.000 -0.011 0.000 1.010 125 A HN 1.973 nan 8.150 nan 0.000 0.493 126 Y N -1.042 119.257 120.300 -0.002 0.000 2.725 126 Y HA 0.742 5.293 4.550 0.001 0.000 0.333 126 Y C 0.188 176.111 175.900 0.038 0.000 1.242 126 Y CA -0.532 57.576 58.100 0.013 0.000 1.059 126 Y CB 0.426 38.891 38.460 0.009 0.000 1.306 126 Y HN 2.015 nan 8.280 nan 0.000 0.454 127 G N 0.863 109.743 108.800 0.133 0.000 2.318 127 G HA2 0.324 4.284 3.960 0.000 0.000 0.367 127 G HA3 0.324 4.284 3.960 0.000 0.000 0.367 127 G C -1.951 173.021 174.900 0.119 0.000 1.260 127 G CA -0.437 44.699 45.100 0.059 0.000 1.055 127 G HN 1.240 nan 8.290 nan 0.000 0.484 128 Q N -1.608 118.283 119.800 0.151 0.000 2.458 128 Q HA 0.815 5.155 4.340 0.000 0.000 0.282 128 Q C -1.274 174.870 176.000 0.240 0.000 1.106 128 Q CA -1.130 54.794 55.803 0.202 0.000 0.814 128 Q CB 2.900 31.773 28.738 0.227 0.000 1.425 128 Q HN 1.648 nan 8.270 nan 0.000 0.437 129 V N 0.574 120.547 119.914 0.097 0.000 2.656 129 V HA 0.489 4.610 4.120 0.000 0.000 0.307 129 V C -1.321 174.627 176.094 -0.243 0.000 1.051 129 V CA -0.739 61.407 62.300 -0.257 0.000 0.893 129 V CB 1.927 33.141 31.823 -1.015 0.000 0.999 129 V HN 0.846 nan 8.190 nan 0.000 0.426 130 K N 6.149 126.321 120.400 -0.381 0.000 2.227 130 K HA 0.507 4.827 4.320 0.000 0.000 0.280 130 K C -0.998 175.287 176.600 -0.526 0.000 1.041 130 K CA -0.568 55.269 56.287 -0.750 0.000 0.905 130 K CB 1.318 33.428 32.500 -0.649 0.000 1.068 130 K HN 0.804 nan 8.250 nan 0.000 0.470 131 L N 4.982 125.915 121.223 -0.484 0.000 2.264 131 L HA 0.275 4.615 4.340 0.000 0.000 0.289 131 L C -1.036 175.612 176.870 -0.370 0.000 1.044 131 L CA -0.357 54.172 54.840 -0.519 0.000 0.807 131 L CB 1.007 42.877 42.059 -0.315 0.000 1.192 131 L HN 0.736 nan 8.230 nan 0.000 0.425 132 Q N 4.906 124.501 119.800 -0.342 0.000 2.341 132 Q HA 0.251 4.591 4.340 0.000 0.000 0.268 132 Q C -1.099 174.846 176.000 -0.091 0.000 1.013 132 Q CA -0.572 55.152 55.803 -0.132 0.000 0.798 132 Q CB 2.052 30.796 28.738 0.010 0.000 1.253 132 Q HN 0.605 nan 8.270 nan 0.000 0.457 133 Q N 3.024 122.810 119.800 -0.023 0.000 2.274 133 Q HA 0.294 4.635 4.340 0.000 0.000 0.256 133 Q C -0.443 175.600 176.000 0.073 0.000 0.927 133 Q CA -0.215 55.617 55.803 0.049 0.000 0.939 133 Q CB 0.988 29.822 28.738 0.159 0.000 1.201 133 Q HN 0.689 nan 8.270 nan 0.000 0.426 134 L N 2.321 123.599 121.223 0.092 0.000 2.262 134 L HA 0.273 4.613 4.340 0.000 0.000 0.197 134 L C 0.070 176.997 176.870 0.096 0.000 1.073 134 L CA -0.003 54.890 54.840 0.089 0.000 0.800 134 L CB 0.507 42.635 42.059 0.114 0.000 0.987 134 L HN 0.485 nan 8.230 nan 0.000 0.470 135 V N -0.468 119.513 119.914 0.113 0.000 2.482 135 V HA 0.247 4.367 4.120 0.000 0.000 0.295 135 V C -1.055 175.136 176.094 0.161 0.000 1.026 135 V CA -0.742 61.629 62.300 0.118 0.000 0.856 135 V CB 1.578 33.444 31.823 0.073 0.000 1.001 135 V HN 0.045 nan 8.190 nan 0.000 0.424 136 Y N 8.600 128.942 120.300 0.070 0.000 2.402 136 Y HA 0.481 5.031 4.550 0.000 0.000 0.333 136 Y C -1.214 174.734 175.900 0.080 0.000 1.076 136 Y CA -1.674 56.479 58.100 0.089 0.000 1.299 136 Y CB 1.527 40.050 38.460 0.105 0.000 1.197 136 Y HN 0.530 nan 8.280 nan 0.000 0.517 137 P HA 0.112 nan 4.420 nan 0.000 0.259 137 P C 0.356 177.571 177.300 -0.141 0.000 1.530 137 P CA 0.253 63.083 63.100 -0.450 0.000 1.022 137 P CB 0.113 31.352 31.700 -0.768 0.000 1.514 138 T N -3.479 111.039 114.554 -0.061 0.000 3.037 138 T HA 0.225 4.575 4.350 0.000 0.000 0.251 138 T C 0.683 175.406 174.700 0.038 0.000 1.079 138 T CA 0.185 62.273 62.100 -0.021 0.000 1.067 138 T CB 0.152 69.010 68.868 -0.017 0.000 0.948 138 T HN 0.012 nan 8.240 nan 0.000 0.496 139 K N 0.954 121.396 120.400 0.070 0.000 2.507 139 K HA 0.656 4.976 4.320 0.000 0.000 0.252 139 K C -1.812 174.875 176.600 0.145 0.000 0.943 139 K CA -0.693 55.673 56.287 0.132 0.000 0.808 139 K CB 2.093 34.669 32.500 0.127 0.000 1.142 139 K HN 0.017 nan 8.250 nan 0.000 0.426 140 L N 2.585 123.917 121.223 0.182 0.000 2.354 140 L HA 0.576 4.917 4.340 0.000 0.000 0.264 140 L C -0.996 175.968 176.870 0.156 0.000 1.008 140 L CA -0.715 54.171 54.840 0.076 0.000 0.819 140 L CB 1.182 43.186 42.059 -0.092 0.000 1.339 140 L HN 0.479 nan 8.230 nan 0.000 0.420 141 F N 1.480 121.283 119.950 -0.245 0.000 2.495 141 F HA 0.705 5.232 4.527 0.000 0.000 0.327 141 F C -1.307 174.214 175.800 -0.466 0.000 1.103 141 F CA -0.646 57.131 58.000 -0.372 0.000 0.949 141 F CB 1.193 39.951 39.000 -0.402 0.000 1.142 141 F HN 0.264 nan 8.300 nan 0.000 0.457 142 Y N 2.030 121.788 120.300 -0.904 0.000 2.499 142 Y HA 0.549 5.099 4.550 0.000 0.000 0.347 142 Y C -0.320 174.967 175.900 -1.021 0.000 0.987 142 Y CA -1.020 56.604 58.100 -0.793 0.000 1.044 142 Y CB 2.511 40.616 38.460 -0.592 0.000 1.245 142 Y HN 0.451 nan 8.280 nan 0.000 0.461 143 T N 3.883 118.044 114.554 -0.655 0.000 2.864 143 T HA 0.422 4.772 4.350 0.000 0.000 0.299 143 T C -0.958 173.318 174.700 -0.707 0.000 1.011 143 T CA -0.655 61.070 62.100 -0.625 0.000 0.975 143 T CB -0.208 68.336 68.868 -0.540 0.000 0.962 143 T HN 0.214 nan 8.240 nan 0.000 0.448 144 F N 2.406 122.022 119.950 -0.556 0.000 2.438 144 F HA 0.315 4.842 4.527 0.000 0.000 0.356 144 F C 0.264 175.730 175.800 -0.557 0.000 1.099 144 F CA -0.765 56.956 58.000 -0.464 0.000 1.185 144 F CB 0.406 39.155 39.000 -0.419 0.000 1.115 144 F HN 0.544 nan 8.300 nan 0.000 0.526 145 Y N 4.362 124.693 120.300 0.052 0.000 2.802 145 Y HA 0.346 4.896 4.550 0.000 0.000 0.330 145 Y C -0.125 175.747 175.900 -0.047 0.000 1.193 145 Y CA -0.532 57.574 58.100 0.008 0.000 1.427 145 Y CB -0.081 38.390 38.460 0.019 0.000 1.357 145 Y HN 0.340 nan 8.280 nan 0.000 0.501 146 L N 4.402 125.621 121.223 -0.006 0.000 2.369 146 L HA 0.256 4.596 4.340 0.000 0.000 0.279 146 L C 0.013 176.777 176.870 -0.177 0.000 1.108 146 L CA 0.029 54.812 54.840 -0.095 0.000 0.852 146 L CB 0.380 42.376 42.059 -0.105 0.000 1.169 146 L HN 0.459 nan 8.230 nan 0.000 0.452 147 K N 1.556 121.727 120.400 -0.381 0.000 2.185 147 K HA 0.653 4.974 4.320 0.000 0.000 0.240 147 K C 0.813 177.147 176.600 -0.444 0.000 0.983 147 K CA -0.250 55.707 56.287 -0.550 0.000 0.873 147 K CB 1.681 33.542 32.500 -1.065 0.000 1.118 147 K HN 0.660 nan 8.250 nan 0.000 0.441 148 G N 0.514 109.227 108.800 -0.145 0.000 2.176 148 G HA2 -0.242 3.719 3.960 0.000 0.000 0.253 148 G HA3 -0.242 3.719 3.960 0.000 0.000 0.253 148 G C 0.002 174.918 174.900 0.027 0.000 0.979 148 G CA -0.237 44.931 45.100 0.114 0.000 0.641 148 G HN 0.361 nan 8.290 nan 0.000 0.530 149 L N 0.345 121.541 121.223 -0.045 0.000 2.456 149 L HA 0.447 4.787 4.340 0.000 0.000 0.272 149 L C 2.123 178.953 176.870 -0.066 0.000 1.189 149 L CA 0.118 54.912 54.840 -0.077 0.000 0.846 149 L CB 0.705 42.686 42.059 -0.129 0.000 1.111 149 L HN 0.214 nan 8.230 nan 0.000 0.475 150 A N 3.510 126.284 122.820 -0.076 0.000 1.902 150 A HA -0.071 4.250 4.320 0.000 0.000 0.217 150 A C 0.861 178.400 177.584 -0.075 0.000 1.181 150 A CA 1.277 53.275 52.037 -0.065 0.000 0.623 150 A CB -0.223 18.738 19.000 -0.066 0.000 0.818 150 A HN 0.844 nan 8.150 nan 0.000 0.443 151 N N -0.498 118.137 118.700 -0.108 0.000 2.509 151 N HA 0.252 4.992 4.740 0.000 0.000 0.280 151 N C -1.772 173.664 175.510 -0.123 0.000 1.306 151 N CA -0.701 52.287 53.050 -0.104 0.000 0.782 151 N CB 0.867 39.290 38.487 -0.107 0.000 1.493 151 N HN 0.076 nan 8.380 nan 0.000 0.498 152 D N 1.001 121.340 120.400 -0.102 0.000 2.472 152 D HA 0.102 4.742 4.640 0.000 0.000 0.237 152 D C 0.471 176.676 176.300 -0.158 0.000 1.141 152 D CA 0.291 54.225 54.000 -0.109 0.000 0.875 152 D CB 0.846 41.599 40.800 -0.078 0.000 1.192 152 D HN 0.255 nan 8.370 nan 0.000 0.450 153 L N 3.346 124.461 121.223 -0.179 0.000 2.483 153 L HA 0.119 4.460 4.340 0.000 0.000 0.276 153 L C -1.613 175.125 176.870 -0.220 0.000 1.213 153 L CA -1.349 53.340 54.840 -0.253 0.000 0.843 153 L CB -0.111 41.816 42.059 -0.220 0.000 1.107 153 L HN 0.208 nan 8.230 nan 0.000 0.487 154 P HA 0.016 nan 4.420 nan 0.000 0.268 154 P C 0.853 178.079 177.300 -0.123 0.000 1.205 154 P CA -0.185 62.791 63.100 -0.206 0.000 0.771 154 P CB 0.768 32.283 31.700 -0.309 0.000 0.858 155 L N 1.930 123.122 121.223 -0.051 0.000 2.081 155 L HA -0.229 4.111 4.340 0.000 0.000 0.212 155 L C 2.421 179.297 176.870 0.011 0.000 1.080 155 L CA 2.092 56.923 54.840 -0.015 0.000 0.754 155 L CB -0.885 41.177 42.059 0.005 0.000 0.893 155 L HN 0.540 nan 8.230 nan 0.000 0.433 156 E N 0.507 120.726 120.200 0.033 0.000 2.338 156 E HA -0.178 4.172 4.350 0.000 0.000 0.197 156 E C 1.913 178.564 176.600 0.085 0.000 1.007 156 E CA 0.844 57.291 56.400 0.078 0.000 0.849 156 E CB -0.174 29.604 29.700 0.130 0.000 0.774 156 E HN 0.563 nan 8.360 nan 0.000 0.506 157 L N 1.057 122.295 121.223 0.025 0.000 2.529 157 L HA 0.107 4.448 4.340 0.000 0.000 0.223 157 L C 1.580 178.474 176.870 0.039 0.000 1.113 157 L CA 0.940 55.807 54.840 0.045 0.000 0.861 157 L CB 0.188 42.226 42.059 -0.036 0.000 1.012 157 L HN 0.243 nan 8.230 nan 0.000 0.461 158 T N -3.372 111.192 114.554 0.016 0.000 3.228 158 T HA 0.259 4.609 4.350 0.000 0.000 0.278 158 T C 0.912 175.637 174.700 0.042 0.000 1.014 158 T CA -0.205 61.905 62.100 0.017 0.000 0.904 158 T CB 0.138 68.995 68.868 -0.018 0.000 1.110 158 T HN 0.120 nan 8.240 nan 0.000 0.541 159 G N 1.620 110.458 108.800 0.063 0.000 2.474 159 G HA2 0.326 4.286 3.960 0.000 0.000 0.233 159 G HA3 0.326 4.286 3.960 0.000 0.000 0.233 159 G C 0.111 175.062 174.900 0.085 0.000 1.278 159 G CA -0.355 44.788 45.100 0.071 0.000 0.861 159 G HN 0.371 nan 8.290 nan 0.000 0.567 160 T N 4.487 119.086 114.554 0.075 0.000 2.871 160 T HA 0.206 4.556 4.350 0.000 0.000 0.296 160 T C -1.849 172.921 174.700 0.117 0.000 0.998 160 T CA -0.175 61.975 62.100 0.083 0.000 1.162 160 T CB 0.709 69.615 68.868 0.063 0.000 0.947 160 T HN 0.323 nan 8.240 nan 0.000 0.536 161 P HA 0.164 nan 4.420 nan 0.000 0.271 161 P C -0.395 177.009 177.300 0.173 0.000 1.218 161 P CA -0.565 62.674 63.100 0.231 0.000 0.780 161 P CB 0.402 32.301 31.700 0.332 0.000 0.901 162 V N 5.405 125.441 119.914 0.204 0.000 2.529 162 V HA 0.057 4.177 4.120 0.000 0.000 0.292 162 V C -1.824 174.296 176.094 0.042 0.000 1.028 162 V CA -0.995 61.368 62.300 0.104 0.000 1.074 162 V CB -0.258 31.596 31.823 0.051 0.000 0.958 162 V HN 0.589 nan 8.190 nan 0.000 0.481 163 P HA 0.120 nan 4.420 nan 0.000 0.264 163 P C -2.385 174.808 177.300 -0.178 0.000 1.193 163 P CA -0.818 62.211 63.100 -0.118 0.000 0.763 163 P CB -0.183 31.479 31.700 -0.063 0.000 0.810 164 P HA 0.079 nan 4.420 nan 0.000 0.271 164 P C -0.525 176.705 177.300 -0.117 0.000 1.220 164 P CA 0.275 63.199 63.100 -0.293 0.000 0.768 164 P CB 0.801 32.120 31.700 -0.635 0.000 0.848 165 S N 1.900 117.569 115.700 -0.051 0.000 2.607 165 S HA 0.324 4.794 4.470 0.000 0.000 0.273 165 S C 0.870 175.460 174.600 -0.015 0.000 1.148 165 S CA -0.737 57.441 58.200 -0.037 0.000 0.833 165 S CB 1.707 64.877 63.200 -0.050 0.000 1.130 165 S HN 0.226 nan 8.310 nan 0.000 0.470 166 K N 0.520 120.916 120.400 -0.007 0.000 2.209 166 K HA 0.028 4.348 4.320 0.000 0.000 0.204 166 K C 0.538 177.127 176.600 -0.018 0.000 1.048 166 K CA 1.694 57.983 56.287 0.004 0.000 0.940 166 K CB -0.005 32.501 32.500 0.011 0.000 0.729 166 K HN 0.553 nan 8.250 nan 0.000 0.451 167 D N 0.781 121.158 120.400 -0.038 0.000 2.339 167 D HA -0.005 4.636 4.640 0.000 0.000 0.217 167 D C 0.322 176.565 176.300 -0.094 0.000 1.050 167 D CA 0.033 54.000 54.000 -0.055 0.000 0.856 167 D CB -0.061 40.711 40.800 -0.046 0.000 0.922 167 D HN 0.205 nan 8.370 nan 0.000 0.518 168 I N -0.092 120.399 120.570 -0.131 0.000 2.872 168 I HA 0.063 4.233 4.170 0.000 0.000 0.291 168 I C 0.118 176.090 176.117 -0.242 0.000 1.216 168 I CA 0.150 61.309 61.300 -0.234 0.000 1.424 168 I CB 0.506 38.259 38.000 -0.411 0.000 1.351 168 I HN -0.275 nan 8.210 nan 0.000 0.592 169 E N 5.210 125.248 120.200 -0.269 0.000 2.331 169 E HA 0.462 4.812 4.350 0.000 0.000 0.275 169 E C -2.633 173.768 176.600 -0.332 0.000 0.895 169 E CA -1.657 54.588 56.400 -0.259 0.000 0.753 169 E CB 1.730 31.327 29.700 -0.172 0.000 1.216 169 E HN 0.521 nan 8.360 nan 0.000 0.434 170 P HA 0.110 nan 4.420 nan 0.000 0.269 170 P C -0.421 176.720 177.300 -0.266 0.000 1.215 170 P CA -0.282 62.514 63.100 -0.507 0.000 0.780 170 P CB 0.421 31.506 31.700 -1.025 0.000 0.898 171 A N 4.191 126.907 122.820 -0.173 0.000 2.561 171 A HA 0.115 4.435 4.320 0.000 0.000 0.234 171 A C -0.926 176.613 177.584 -0.075 0.000 1.055 171 A CA -0.590 51.393 52.037 -0.090 0.000 0.756 171 A CB -1.093 17.884 19.000 -0.038 0.000 0.986 171 A HN 0.455 nan 8.150 nan 0.000 0.505 172 P HA -0.152 nan 4.420 nan 0.000 0.218 172 P C 0.771 178.058 177.300 -0.020 0.000 1.148 172 P CA 1.401 64.478 63.100 -0.040 0.000 0.822 172 P CB 0.174 31.855 31.700 -0.031 0.000 0.784 173 E N 0.198 120.391 120.200 -0.012 0.000 2.110 173 E HA -0.120 4.230 4.350 0.000 0.000 0.193 173 E C 2.240 178.843 176.600 0.005 0.000 0.988 173 E CA 1.632 58.032 56.400 -0.001 0.000 0.804 173 E CB -1.029 28.675 29.700 0.007 0.000 0.745 173 E HN 0.224 nan 8.360 nan 0.000 0.458 174 A N 0.667 123.500 122.820 0.022 0.000 1.897 174 A HA -0.149 4.171 4.320 0.000 0.000 0.215 174 A C 2.064 179.716 177.584 0.113 0.000 1.181 174 A CA 1.641 53.727 52.037 0.082 0.000 0.620 174 A CB -0.361 18.736 19.000 0.161 0.000 0.821 174 A HN 0.102 nan 8.150 nan 0.000 0.443 175 K N 0.222 120.658 120.400 0.060 0.000 2.063 175 K HA -0.039 4.281 4.320 0.000 0.000 0.208 175 K C 1.700 178.315 176.600 0.025 0.000 1.048 175 K CA 1.676 57.996 56.287 0.055 0.000 0.928 175 K CB -0.384 32.109 32.500 -0.012 0.000 0.713 175 K HN 0.343 nan 8.250 nan 0.000 0.442 176 A N -0.048 122.774 122.820 0.003 0.000 2.218 176 A HA 0.209 4.529 4.320 0.000 0.000 0.209 176 A C 0.481 178.057 177.584 -0.014 0.000 1.168 176 A CA 0.468 52.503 52.037 -0.003 0.000 0.804 176 A CB -0.318 18.681 19.000 -0.002 0.000 0.834 176 A HN 0.418 nan 8.150 nan 0.000 0.482 177 L N -0.706 120.489 121.223 -0.046 0.000 3.730 177 L HA -0.204 4.136 4.340 0.000 0.000 0.410 177 L C -0.372 176.476 176.870 -0.036 0.000 1.234 177 L CA 0.055 54.832 54.840 -0.104 0.000 0.911 177 L CB -2.157 39.845 42.059 -0.095 0.000 1.942 177 L HN 0.513 nan 8.230 nan 0.000 0.860 178 E N 0.361 120.551 120.200 -0.017 0.000 2.366 178 E HA 0.104 4.454 4.350 0.000 0.000 0.266 178 E C -1.304 175.305 176.600 0.015 0.000 1.051 178 E CA -1.686 54.718 56.400 0.007 0.000 0.884 178 E CB 0.695 30.400 29.700 0.008 0.000 1.006 178 E HN 0.011 nan 8.360 nan 0.000 0.417 179 P HA -0.238 nan 4.420 nan 0.000 0.216 179 P C 1.326 178.651 177.300 0.042 0.000 1.150 179 P CA 1.468 64.596 63.100 0.046 0.000 0.843 179 P CB 0.123 31.850 31.700 0.044 0.000 0.787 180 S N -1.590 114.130 115.700 0.033 0.000 2.447 180 S HA -0.021 4.449 4.470 0.000 0.000 0.233 180 S C 1.884 176.508 174.600 0.039 0.000 1.006 180 S CA 1.184 59.406 58.200 0.036 0.000 0.957 180 S CB -1.362 61.855 63.200 0.028 0.000 0.773 180 S HN 0.231 nan 8.310 nan 0.000 0.507 181 G N 0.985 109.802 108.800 0.027 0.000 3.502 181 G HA2 0.480 4.440 3.960 0.000 0.000 0.267 181 G HA3 0.480 4.440 3.960 0.000 0.000 0.267 181 G C 0.003 174.909 174.900 0.010 0.000 1.090 181 G CA 0.274 45.392 45.100 0.029 0.000 0.795 181 G HN 0.835 nan 8.290 nan 0.000 0.535 182 V N -1.431 118.490 119.914 0.011 0.000 3.078 182 V HA 0.795 4.915 4.120 0.000 0.000 0.311 182 V C -0.128 176.026 176.094 0.101 0.000 1.138 182 V CA -1.665 60.630 62.300 -0.009 0.000 1.007 182 V CB 1.901 33.653 31.823 -0.118 0.000 1.045 182 V HN 0.288 nan 8.190 nan 0.000 0.432 183 I N 0.415 121.081 120.570 0.160 0.000 2.834 183 I HA 0.640 4.810 4.170 0.000 0.000 0.305 183 I C 0.519 176.737 176.117 0.168 0.000 1.008 183 I CA -0.150 61.262 61.300 0.187 0.000 1.273 183 I CB 1.466 39.629 38.000 0.272 0.000 1.432 183 I HN 0.662 nan 8.210 nan 0.000 0.557 184 S N 3.068 118.804 115.700 0.059 0.000 2.549 184 S HA 0.012 4.482 4.470 0.000 0.000 0.286 184 S C 0.683 175.277 174.600 -0.009 0.000 1.314 184 S CA -0.015 58.193 58.200 0.013 0.000 1.062 184 S CB -0.169 62.991 63.200 -0.066 0.000 0.865 184 S HN 0.874 nan 8.310 nan 0.000 0.498 185 N N 1.296 119.975 118.700 -0.035 0.000 2.710 185 N HA -0.198 4.543 4.740 0.000 0.000 0.249 185 N C -0.388 175.032 175.510 -0.149 0.000 1.059 185 N CA 0.567 53.538 53.050 -0.133 0.000 0.720 185 N CB -1.117 37.308 38.487 -0.102 0.000 0.983 185 N HN 0.794 nan 8.380 nan 0.000 0.544 186 Y N -0.732 119.562 120.300 -0.010 0.000 2.903 186 Y HA 0.083 4.633 4.550 0.000 0.000 0.338 186 Y C 0.794 176.679 175.900 -0.024 0.000 1.265 186 Y CA -0.276 57.822 58.100 -0.003 0.000 1.532 186 Y CB -0.008 38.443 38.460 -0.014 0.000 1.293 186 Y HN -0.031 nan 8.280 nan 0.000 0.609 187 T N 4.856 119.443 114.554 0.055 0.000 2.907 187 T HA 0.279 4.629 4.350 0.000 0.000 0.298 187 T C -0.232 174.458 174.700 -0.017 0.000 1.017 187 T CA -0.302 61.767 62.100 -0.052 0.000 1.118 187 T CB 0.641 69.506 68.868 -0.005 0.000 0.948 187 T HN 0.832 nan 8.240 nan 0.000 0.531 188 N N 0.000 118.636 118.700 -0.106 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 188 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667