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 1v7z_1_F DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.609 176.600 0.014 0.000 0.988 3 K CA 0.000 56.291 56.287 0.007 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 4 S N 0.936 116.660 115.700 0.040 0.000 2.568 4 S HA 0.088 4.559 4.470 0.001 0.000 0.282 4 S C 1.082 175.692 174.600 0.017 0.000 1.338 4 S CA -0.161 58.083 58.200 0.072 0.000 1.045 4 S CB 0.739 64.024 63.200 0.142 0.000 0.873 4 S HN 0.470 nan 8.310 nan 0.000 0.516 5 V N 2.651 122.523 119.914 -0.069 0.000 3.647 5 V HA 0.459 4.580 4.120 0.001 0.000 0.279 5 V C -0.052 175.873 176.094 -0.282 0.000 1.314 5 V CA -0.015 62.163 62.300 -0.203 0.000 1.125 5 V CB -1.084 30.550 31.823 -0.314 0.000 0.907 5 V HN 0.634 nan 8.190 nan 0.000 0.434 6 F N -0.006 119.959 119.950 0.026 0.000 2.411 6 F HA 0.500 5.028 4.527 0.001 0.000 0.355 6 F C 1.479 177.303 175.800 0.040 0.000 1.117 6 F CA -0.215 57.803 58.000 0.030 0.000 1.139 6 F CB 1.783 40.795 39.000 0.020 0.000 1.120 6 F HN -0.194 nan 8.300 nan 0.000 0.493 7 V N 3.415 123.454 119.914 0.209 0.000 2.324 7 V HA -0.299 3.821 4.120 0.001 0.000 0.250 7 V C 2.332 178.483 176.094 0.094 0.000 1.060 7 V CA 2.427 64.814 62.300 0.145 0.000 1.042 7 V CB -1.097 30.783 31.823 0.094 0.000 0.650 7 V HN 1.071 nan 8.190 nan 0.000 0.450 8 G N -0.787 108.082 108.800 0.114 0.000 2.470 8 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 8 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 8 G C 1.313 176.248 174.900 0.058 0.000 1.121 8 G CA 0.613 45.748 45.100 0.058 0.000 0.766 8 G HN 0.615 nan 8.290 nan 0.000 0.553 9 E N -0.474 119.788 120.200 0.104 0.000 2.474 9 E HA 0.241 4.592 4.350 0.001 0.000 0.195 9 E C 0.278 176.924 176.600 0.077 0.000 1.039 9 E CA -0.338 56.112 56.400 0.084 0.000 0.881 9 E CB 0.302 30.073 29.700 0.117 0.000 0.970 9 E HN 0.340 nan 8.360 nan 0.000 0.486 10 L N 1.088 122.360 121.223 0.082 0.000 2.375 10 L HA 0.277 4.618 4.340 0.001 0.000 0.268 10 L C 0.918 177.823 176.870 0.059 0.000 1.058 10 L CA -0.837 54.045 54.840 0.071 0.000 0.803 10 L CB 1.241 43.365 42.059 0.108 0.000 1.212 10 L HN -0.006 nan 8.230 nan 0.000 0.451 11 T N -3.121 111.453 114.554 0.032 0.000 2.828 11 T HA 0.035 4.386 4.350 0.001 0.000 0.290 11 T C 1.203 175.942 174.700 0.066 0.000 1.019 11 T CA -0.626 61.486 62.100 0.020 0.000 1.031 11 T CB 0.834 69.650 68.868 -0.088 0.000 1.001 11 T HN 0.815 nan 8.240 nan 0.000 0.531 12 W N 0.970 122.279 121.300 0.016 0.000 2.425 12 W HA 0.009 4.669 4.660 0.001 0.000 0.277 12 W C 1.039 177.601 176.519 0.071 0.000 1.231 12 W CA 0.409 57.771 57.345 0.028 0.000 1.248 12 W CB -0.713 28.742 29.460 -0.008 0.000 1.117 12 W HN 0.492 nan 8.180 nan 0.000 0.568 13 K N 1.385 121.387 120.400 -0.663 0.000 2.103 13 K HA -0.098 4.222 4.320 0.001 0.000 0.204 13 K C 1.826 178.287 176.600 -0.232 0.000 1.052 13 K CA 1.546 57.439 56.287 -0.656 0.000 0.945 13 K CB -0.442 31.583 32.500 -0.791 0.000 0.722 13 K HN 0.331 nan 8.250 nan 0.000 0.443 14 E N -0.147 119.969 120.200 -0.140 0.000 2.072 14 E HA -0.198 4.152 4.350 0.001 0.000 0.191 14 E C 1.949 178.556 176.600 0.011 0.000 0.985 14 E CA 1.080 57.447 56.400 -0.055 0.000 0.801 14 E CB -0.242 29.443 29.700 -0.026 0.000 0.750 14 E HN 0.276 nan 8.360 nan 0.000 0.452 15 Y N 1.870 122.145 120.300 -0.043 0.000 2.145 15 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 15 Y C 2.290 178.181 175.900 -0.014 0.000 1.145 15 Y CA 2.019 60.107 58.100 -0.019 0.000 1.148 15 Y CB -0.070 38.387 38.460 -0.005 0.000 0.981 15 Y HN -0.013 nan 8.280 nan 0.000 0.507 16 E N 0.106 120.348 120.200 0.070 0.000 2.097 16 E HA -0.283 4.068 4.350 0.001 0.000 0.196 16 E C 2.240 178.784 176.600 -0.093 0.000 1.000 16 E CA 1.340 57.746 56.400 0.011 0.000 0.804 16 E CB -0.374 29.423 29.700 0.162 0.000 0.740 16 E HN 0.584 nan 8.360 nan 0.000 0.454 17 A N 1.204 123.970 122.820 -0.090 0.000 1.902 17 A HA -0.156 4.165 4.320 0.001 0.000 0.217 17 A C 2.156 179.670 177.584 -0.118 0.000 1.181 17 A CA 1.166 53.148 52.037 -0.092 0.000 0.623 17 A CB -0.372 18.576 19.000 -0.085 0.000 0.818 17 A HN 0.125 nan 8.150 nan 0.000 0.443 18 R N -0.414 119.991 120.500 -0.158 0.000 2.075 18 R HA -0.059 4.282 4.340 0.001 0.000 0.232 18 R C 2.060 178.228 176.300 -0.220 0.000 1.126 18 R CA 1.422 57.417 56.100 -0.176 0.000 0.963 18 R CB -1.217 28.977 30.300 -0.177 0.000 0.858 18 R HN 0.432 nan 8.270 nan 0.000 0.435 19 V N 1.238 120.958 119.914 -0.322 0.000 2.515 19 V HA -0.139 3.982 4.120 0.001 0.000 0.250 19 V C 2.419 178.423 176.094 -0.150 0.000 1.058 19 V CA 1.577 63.713 62.300 -0.275 0.000 1.064 19 V CB -0.735 30.881 31.823 -0.346 0.000 0.675 19 V HN 0.280 nan 8.190 nan 0.000 0.461 20 A N 0.100 122.848 122.820 -0.120 0.000 2.067 20 A HA 0.014 4.335 4.320 0.001 0.000 0.219 20 A C 2.382 179.927 177.584 -0.065 0.000 1.158 20 A CA 1.489 53.485 52.037 -0.069 0.000 0.661 20 A CB -0.517 18.454 19.000 -0.049 0.000 0.801 20 A HN 0.547 nan 8.150 nan 0.000 0.452 21 A N -1.504 121.268 122.820 -0.081 0.000 2.024 21 A HA 0.262 4.582 4.320 0.001 0.000 0.220 21 A C 2.175 179.720 177.584 -0.066 0.000 1.164 21 A CA 1.754 53.750 52.037 -0.069 0.000 0.643 21 A CB -0.910 18.044 19.000 -0.076 0.000 0.806 21 A HN 1.863 nan 8.150 nan 0.000 0.451 22 G N -0.601 108.151 108.800 -0.079 0.000 2.195 22 G HA2 -0.283 3.677 3.960 0.001 0.000 0.246 22 G HA3 -0.283 3.677 3.960 0.001 0.000 0.246 22 G C 0.297 175.144 174.900 -0.088 0.000 0.984 22 G CA 0.961 46.017 45.100 -0.073 0.000 0.633 22 G HN 1.006 nan 8.290 nan 0.000 0.525 23 D N -0.579 119.762 120.400 -0.098 0.000 2.563 23 D HA 0.282 4.923 4.640 0.001 0.000 0.237 23 D C 0.691 176.902 176.300 -0.148 0.000 1.282 23 D CA 0.084 54.020 54.000 -0.106 0.000 0.816 23 D CB -0.785 39.977 40.800 -0.062 0.000 1.066 23 D HN 0.358 nan 8.370 nan 0.000 0.501 24 C N 1.287 120.484 119.300 -0.170 0.000 2.648 24 C HA 0.374 4.835 4.460 0.001 0.000 0.415 24 C C 0.403 175.242 174.990 -0.252 0.000 1.366 24 C CA -0.197 58.711 59.018 -0.183 0.000 1.756 24 C CB -0.389 27.238 27.740 -0.188 0.000 2.549 24 C HN 0.180 nan 8.230 nan 0.000 0.597 25 V N 8.583 128.361 119.914 -0.228 0.000 2.407 25 V HA 0.363 4.484 4.120 0.001 0.000 0.278 25 V C 0.288 176.285 176.094 -0.162 0.000 1.037 25 V CA -0.155 61.974 62.300 -0.285 0.000 0.900 25 V CB 1.144 32.853 31.823 -0.190 0.000 0.983 25 V HN 0.711 nan 8.190 nan 0.000 0.459 26 L N 5.856 126.991 121.223 -0.146 0.000 2.334 26 L HA 0.675 5.015 4.340 0.001 0.000 0.275 26 L C -0.269 176.600 176.870 -0.001 0.000 1.036 26 L CA -0.446 54.379 54.840 -0.026 0.000 0.807 26 L CB 1.748 43.837 42.059 0.050 0.000 1.231 26 L HN 0.497 nan 8.230 nan 0.000 0.438 27 M N 4.195 123.811 119.600 0.027 0.000 2.327 27 M HA 0.425 4.905 4.480 0.001 0.000 0.298 27 M C -1.436 174.903 176.300 0.066 0.000 1.065 27 M CA -0.626 54.697 55.300 0.038 0.000 0.916 27 M CB 2.797 35.399 32.600 0.003 0.000 1.630 27 M HN 0.262 nan 8.290 nan 0.000 0.442 28 L N 5.707 126.979 121.223 0.081 0.000 2.345 28 L HA 0.648 4.989 4.340 0.001 0.000 0.274 28 L C -2.676 174.249 176.870 0.093 0.000 0.999 28 L CA -1.603 53.294 54.840 0.095 0.000 0.849 28 L CB 1.384 43.506 42.059 0.104 0.000 1.220 28 L HN 0.291 nan 8.230 nan 0.000 0.422 29 P HA 0.235 nan 4.420 nan 0.000 0.271 29 P C -1.223 176.144 177.300 0.111 0.000 1.216 29 P CA -0.097 63.063 63.100 0.101 0.000 0.771 29 P CB 1.111 32.871 31.700 0.100 0.000 0.864 30 V N 3.365 123.359 119.914 0.133 0.000 2.380 30 V HA 0.635 4.756 4.120 0.001 0.000 0.286 30 V C 0.728 176.937 176.094 0.192 0.000 1.015 30 V CA -0.180 62.209 62.300 0.149 0.000 0.834 30 V CB 1.199 33.115 31.823 0.155 0.000 1.009 30 V HN 0.777 nan 8.190 nan 0.000 0.428 31 G N 2.921 111.813 108.800 0.153 0.000 3.175 31 G HA2 0.982 4.942 3.960 0.001 0.000 0.153 31 G HA3 0.982 4.942 3.960 0.001 0.000 0.153 31 G C -0.558 174.384 174.900 0.070 0.000 1.216 31 G CA -0.162 45.036 45.100 0.163 0.000 0.943 31 G HN 1.254 nan 8.290 nan 0.000 0.611 32 A N -1.849 120.958 122.820 -0.021 0.000 2.586 32 A HA 0.573 4.893 4.320 0.001 0.000 0.291 32 A C -2.188 175.323 177.584 -0.121 0.000 1.062 32 A CA -0.473 51.462 52.037 -0.170 0.000 0.666 32 A CB 1.341 20.009 19.000 -0.553 0.000 1.281 32 A HN 1.400 nan 8.150 nan 0.000 0.421 33 L N 1.029 122.168 121.223 -0.141 0.000 2.294 33 L HA 0.811 5.152 4.340 0.001 0.000 0.283 33 L C -0.217 176.651 176.870 -0.003 0.000 1.015 33 L CA 0.304 55.095 54.840 -0.083 0.000 0.831 33 L CB 0.843 42.818 42.059 -0.139 0.000 1.217 33 L HN 0.797 nan 8.230 nan 0.000 0.420 34 E N 2.714 122.949 120.200 0.058 0.000 2.354 34 E HA 0.287 4.638 4.350 0.001 0.000 0.283 34 E C -1.386 175.231 176.600 0.027 0.000 0.938 34 E CA -0.818 55.601 56.400 0.033 0.000 0.777 34 E CB 1.428 31.148 29.700 0.032 0.000 1.222 34 E HN 0.670 nan 8.360 nan 0.000 0.423 35 Q N 2.253 122.018 119.800 -0.059 0.000 2.304 35 Q HA 0.023 4.364 4.340 0.001 0.000 0.301 35 Q C -0.971 174.893 176.000 -0.226 0.000 1.063 35 Q CA 1.054 56.789 55.803 -0.114 0.000 0.947 35 Q CB 0.257 28.845 28.738 -0.250 0.000 1.201 35 Q HN 0.548 nan 8.270 nan 0.000 0.389 36 H N 1.888 120.880 119.070 -0.130 0.000 2.779 36 H HA 0.488 5.045 4.556 0.001 0.000 0.230 36 H C 0.085 175.203 175.328 -0.350 0.000 1.365 36 H CA 0.229 56.108 56.048 -0.281 0.000 1.086 36 H CB 0.691 30.311 29.762 -0.235 0.000 2.038 36 H HN 1.135 nan 8.280 nan 0.000 0.558 37 G N -0.457 108.244 108.800 -0.166 0.000 2.760 37 G HA2 -0.274 3.686 3.960 0.001 0.000 0.246 37 G HA3 -0.274 3.686 3.960 0.001 0.000 0.246 37 G C 0.346 175.263 174.900 0.029 0.000 1.359 37 G CA -0.207 44.838 45.100 -0.090 0.000 0.861 37 G HN 0.641 nan 8.290 nan 0.000 0.541 38 H N 0.260 119.293 119.070 -0.062 0.000 2.529 38 H HA -0.021 4.536 4.556 0.001 0.000 0.277 38 H C 1.957 177.293 175.328 0.013 0.000 0.999 38 H CA 1.182 57.234 56.048 0.008 0.000 1.256 38 H CB 0.140 29.950 29.762 0.080 0.000 1.402 38 H HN 0.677 nan 8.280 nan 0.000 0.566 39 H N -1.390 117.769 119.070 0.148 0.000 2.652 39 H HA 0.293 4.849 4.556 0.001 0.000 0.274 39 H C 0.264 175.626 175.328 0.056 0.000 1.021 39 H CA -0.168 55.931 56.048 0.085 0.000 1.187 39 H CB 0.588 30.386 29.762 0.060 0.000 1.505 39 H HN 0.171 nan 8.280 nan 0.000 0.530 40 M N 1.876 121.364 119.600 -0.187 0.000 2.520 40 M HA 0.382 4.863 4.480 0.001 0.000 0.283 40 M C -0.694 175.565 176.300 -0.068 0.000 1.237 40 M CA -0.719 54.528 55.300 -0.088 0.000 0.885 40 M CB 2.470 34.974 32.600 -0.160 0.000 1.727 40 M HN 0.303 nan 8.290 nan 0.000 0.468 41 C N 1.446 120.725 119.300 -0.034 0.000 2.560 41 C HA 0.469 4.930 4.460 0.001 0.000 0.334 41 C C 1.186 176.179 174.990 0.004 0.000 1.404 41 C CA -0.555 58.450 59.018 -0.022 0.000 2.410 41 C CB 0.154 27.874 27.740 -0.033 0.000 2.268 41 C HN 1.025 nan 8.230 nan 0.000 0.673 42 M N 1.401 121.017 119.600 0.027 0.000 2.441 42 M HA 0.073 4.554 4.480 0.001 0.000 0.244 42 M C 1.480 177.827 176.300 0.078 0.000 1.122 42 M CA 0.459 55.822 55.300 0.104 0.000 1.041 42 M CB -0.595 32.041 32.600 0.060 0.000 1.438 42 M HN 0.927 nan 8.290 nan 0.000 0.484 43 N N -0.195 118.495 118.700 -0.016 0.000 2.268 43 N HA 0.047 4.787 4.740 0.001 0.000 0.204 43 N C 0.974 176.449 175.510 -0.058 0.000 1.124 43 N CA -0.237 52.781 53.050 -0.053 0.000 0.838 43 N CB 0.280 38.702 38.487 -0.107 0.000 0.994 43 N HN -0.011 nan 8.380 nan 0.000 0.489 44 V N 1.566 121.423 119.914 -0.096 0.000 2.317 44 V HA -0.281 3.840 4.120 0.001 0.000 0.251 44 V C 1.533 177.641 176.094 0.023 0.000 1.065 44 V CA 1.996 64.211 62.300 -0.141 0.000 1.049 44 V CB -0.455 31.063 31.823 -0.508 0.000 0.651 44 V HN 0.385 nan 8.190 nan 0.000 0.450 45 D N -0.667 119.815 120.400 0.138 0.000 2.312 45 D HA -0.064 4.577 4.640 0.001 0.000 0.211 45 D C 1.918 178.339 176.300 0.203 0.000 0.964 45 D CA 0.744 54.917 54.000 0.287 0.000 0.877 45 D CB 0.047 41.089 40.800 0.404 0.000 0.924 45 D HN 0.375 nan 8.370 nan 0.000 0.515 46 V N 0.310 120.276 119.914 0.087 0.000 2.426 46 V HA -0.071 4.049 4.120 0.001 0.000 0.242 46 V C 2.546 178.656 176.094 0.027 0.000 1.036 46 V CA 0.606 62.931 62.300 0.042 0.000 1.044 46 V CB -0.294 31.509 31.823 -0.033 0.000 0.688 46 V HN 0.149 nan 8.190 nan 0.000 0.462 47 L N -0.406 120.808 121.223 -0.016 0.000 2.042 47 L HA -0.201 4.140 4.340 0.001 0.000 0.210 47 L C 2.432 179.344 176.870 0.069 0.000 1.076 47 L CA 1.640 56.463 54.840 -0.030 0.000 0.749 47 L CB -0.507 41.457 42.059 -0.160 0.000 0.893 47 L HN 0.309 nan 8.230 nan 0.000 0.432 48 L N -0.272 120.984 121.223 0.056 0.000 2.005 48 L HA -0.105 4.235 4.340 0.001 0.000 0.207 48 L C -0.094 176.638 176.870 -0.230 0.000 1.072 48 L CA 1.206 56.023 54.840 -0.039 0.000 0.744 48 L CB -1.991 40.084 42.059 0.027 0.000 0.895 48 L HN 0.228 nan 8.230 nan 0.000 0.433 49 P HA -0.118 nan 4.420 nan 0.000 0.220 49 P C 1.456 178.725 177.300 -0.051 0.000 1.148 49 P CA 1.421 64.419 63.100 -0.170 0.000 0.803 49 P CB -0.124 31.613 31.700 0.062 0.000 0.782 50 T N 0.178 114.747 114.554 0.026 0.000 2.777 50 T HA -0.052 4.298 4.350 0.001 0.000 0.266 50 T C 2.082 176.848 174.700 0.110 0.000 1.040 50 T CA 1.674 63.835 62.100 0.103 0.000 1.141 50 T CB -0.730 68.214 68.868 0.127 0.000 0.868 50 T HN 0.088 nan 8.240 nan 0.000 0.444 51 A N 0.955 123.821 122.820 0.077 0.000 1.898 51 A HA -0.015 4.306 4.320 0.001 0.000 0.216 51 A C 2.567 180.137 177.584 -0.023 0.000 1.181 51 A CA 1.188 53.265 52.037 0.066 0.000 0.620 51 A CB -0.925 18.115 19.000 0.067 0.000 0.819 51 A HN 0.351 nan 8.150 nan 0.000 0.442 52 V N -0.886 118.969 119.914 -0.099 0.000 2.295 52 V HA -0.313 3.808 4.120 0.001 0.000 0.246 52 V C 2.651 178.688 176.094 -0.095 0.000 1.049 52 V CA 1.982 64.206 62.300 -0.127 0.000 1.024 52 V CB -1.188 30.504 31.823 -0.218 0.000 0.648 52 V HN 0.701 nan 8.190 nan 0.000 0.447 53 C N -0.265 118.990 119.300 -0.075 0.000 2.413 53 C HA -0.205 4.256 4.460 0.001 0.000 0.276 53 C C 2.837 177.757 174.990 -0.117 0.000 1.248 53 C CA 1.654 60.627 59.018 -0.074 0.000 1.742 53 C CB -0.919 26.802 27.740 -0.032 0.000 2.017 53 C HN 0.596 nan 8.230 nan 0.000 0.481 54 K N 0.381 120.719 120.400 -0.104 0.000 2.032 54 K HA -0.188 4.133 4.320 0.001 0.000 0.209 54 K C 2.252 178.773 176.600 -0.131 0.000 1.048 54 K CA 1.597 57.776 56.287 -0.180 0.000 0.927 54 K CB -0.171 32.325 32.500 -0.007 0.000 0.712 54 K HN 0.444 nan 8.250 nan 0.000 0.441 55 R N -0.068 120.384 120.500 -0.080 0.000 2.092 55 R HA -0.057 4.283 4.340 0.001 0.000 0.231 55 R C 2.306 178.559 176.300 -0.077 0.000 1.119 55 R CA 1.123 57.182 56.100 -0.069 0.000 0.970 55 R CB -0.199 30.066 30.300 -0.057 0.000 0.864 55 R HN 0.038 nan 8.270 nan 0.000 0.440 56 V N 0.972 120.833 119.914 -0.088 0.000 2.295 56 V HA -0.252 3.869 4.120 0.001 0.000 0.246 56 V C 2.393 178.436 176.094 -0.085 0.000 1.049 56 V CA 2.040 64.288 62.300 -0.087 0.000 1.024 56 V CB -0.731 31.032 31.823 -0.099 0.000 0.648 56 V HN 0.425 nan 8.190 nan 0.000 0.447 57 A N -0.495 122.260 122.820 -0.109 0.000 1.940 57 A HA -0.272 4.048 4.320 0.001 0.000 0.219 57 A C 2.155 179.676 177.584 -0.105 0.000 1.176 57 A CA 2.030 53.996 52.037 -0.119 0.000 0.631 57 A CB -0.503 18.387 19.000 -0.183 0.000 0.814 57 A HN 0.643 nan 8.150 nan 0.000 0.446 58 E N -0.711 119.427 120.200 -0.104 0.000 2.077 58 E HA -0.166 4.184 4.350 0.001 0.000 0.193 58 E C 2.364 178.930 176.600 -0.057 0.000 0.989 58 E CA 1.033 57.386 56.400 -0.077 0.000 0.800 58 E CB -0.129 29.532 29.700 -0.066 0.000 0.746 58 E HN 0.499 nan 8.360 nan 0.000 0.452 59 R N 0.392 120.860 120.500 -0.054 0.000 2.090 59 R HA -0.019 4.322 4.340 0.001 0.000 0.228 59 R C 2.414 178.692 176.300 -0.037 0.000 1.110 59 R CA 1.179 57.255 56.100 -0.041 0.000 0.973 59 R CB -0.117 30.160 30.300 -0.039 0.000 0.869 59 R HN 0.341 nan 8.270 nan 0.000 0.440 60 I N -3.624 116.922 120.570 -0.041 0.000 4.018 60 I HA 0.378 4.548 4.170 0.001 0.000 0.337 60 I C 0.516 176.611 176.117 -0.036 0.000 1.327 60 I CA 0.319 61.600 61.300 -0.031 0.000 1.100 60 I CB 0.796 38.783 38.000 -0.022 0.000 1.025 60 I HN 0.138 nan 8.210 nan 0.000 0.396 61 G N 2.082 110.853 108.800 -0.048 0.000 2.225 61 G HA2 -0.144 3.816 3.960 0.001 0.000 0.264 61 G HA3 -0.144 3.816 3.960 0.001 0.000 0.264 61 G C 0.196 175.058 174.900 -0.063 0.000 1.060 61 G CA 0.192 45.260 45.100 -0.054 0.000 0.833 61 G HN 0.942 nan 8.290 nan 0.000 0.498 62 A N -0.934 121.843 122.820 -0.071 0.000 2.248 62 A HA 0.958 5.278 4.320 0.001 0.000 0.316 62 A C 0.233 177.764 177.584 -0.089 0.000 1.101 62 A CA -0.608 51.383 52.037 -0.077 0.000 0.875 62 A CB 1.041 20.000 19.000 -0.068 0.000 1.207 62 A HN 0.871 nan 8.150 nan 0.000 0.504 63 L N -0.119 121.061 121.223 -0.070 0.000 2.354 63 L HA 0.603 4.944 4.340 0.001 0.000 0.269 63 L C -1.107 175.735 176.870 -0.046 0.000 1.005 63 L CA -0.973 53.835 54.840 -0.054 0.000 0.819 63 L CB 2.118 44.194 42.059 0.028 0.000 1.311 63 L HN 0.392 nan 8.230 nan 0.000 0.423 64 V N 2.798 122.664 119.914 -0.079 0.000 2.448 64 V HA 0.417 4.537 4.120 0.001 0.000 0.295 64 V C 0.275 176.443 176.094 0.123 0.000 1.025 64 V CA -0.610 61.670 62.300 -0.033 0.000 0.859 64 V CB 1.673 33.368 31.823 -0.212 0.000 0.988 64 V HN 0.631 nan 8.190 nan 0.000 0.431 65 M N 4.945 124.624 119.600 0.133 0.000 2.247 65 M HA 0.396 4.876 4.480 0.001 0.000 0.326 65 M C -2.344 174.053 176.300 0.161 0.000 1.134 65 M CA -2.200 53.186 55.300 0.142 0.000 1.136 65 M CB 0.250 32.922 32.600 0.120 0.000 1.454 65 M HN 0.278 nan 8.290 nan 0.000 0.467 66 P HA 0.059 nan 4.420 nan 0.000 0.264 66 P C 0.028 177.379 177.300 0.085 0.000 1.183 66 P CA 0.144 63.298 63.100 0.089 0.000 0.763 66 P CB 0.188 31.920 31.700 0.052 0.000 0.807 67 G N 3.143 111.988 108.800 0.074 0.000 2.503 67 G HA2 0.337 4.298 3.960 0.001 0.000 0.257 67 G HA3 0.337 4.298 3.960 0.001 0.000 0.257 67 G C -0.439 174.497 174.900 0.060 0.000 1.214 67 G CA -0.700 44.444 45.100 0.072 0.000 0.839 67 G HN 0.430 nan 8.290 nan 0.000 0.559 68 L N 1.868 123.136 121.223 0.074 0.000 2.361 68 L HA 0.129 4.469 4.340 0.001 0.000 0.278 68 L C 1.194 178.088 176.870 0.041 0.000 1.113 68 L CA -0.460 54.429 54.840 0.081 0.000 0.849 68 L CB 1.265 43.388 42.059 0.106 0.000 1.155 68 L HN 0.559 nan 8.230 nan 0.000 0.452 69 Q N 2.639 122.439 119.800 -0.001 0.000 2.376 69 Q HA 0.090 4.430 4.340 0.001 0.000 0.206 69 Q C -0.597 175.154 176.000 -0.415 0.000 0.921 69 Q CA 0.827 56.498 55.803 -0.220 0.000 0.911 69 Q CB 0.341 28.877 28.738 -0.337 0.000 1.032 69 Q HN 0.523 nan 8.270 nan 0.000 0.510 70 Y N -0.588 119.716 120.300 0.006 0.000 2.376 70 Y HA 0.630 5.181 4.550 0.001 0.000 0.340 70 Y C 0.670 176.565 175.900 -0.008 0.000 0.965 70 Y CA -0.862 57.227 58.100 -0.017 0.000 1.078 70 Y CB 2.048 40.498 38.460 -0.016 0.000 1.193 70 Y HN -0.104 nan 8.280 nan 0.000 0.452 71 G N 0.566 109.413 108.800 0.078 0.000 3.140 71 G HA2 0.317 4.277 3.960 0.001 0.000 0.271 71 G HA3 0.317 4.277 3.960 0.001 0.000 0.271 71 G C -1.939 173.025 174.900 0.105 0.000 1.370 71 G CA -0.760 44.389 45.100 0.082 0.000 1.014 71 G HN 0.482 nan 8.290 nan 0.000 0.541 72 Y N 0.703 121.071 120.300 0.114 0.000 2.357 72 Y HA 0.339 4.890 4.550 0.002 0.000 0.340 72 Y C 1.131 177.134 175.900 0.173 0.000 1.260 72 Y CA -0.049 58.088 58.100 0.061 0.000 1.425 72 Y CB 0.570 39.061 38.460 0.052 0.000 1.326 72 Y HN 0.358 nan 8.280 nan 0.000 0.580 73 K N 2.614 122.388 120.400 -1.043 0.000 2.504 73 K HA -0.021 4.299 4.320 0.001 0.000 0.278 73 K C 0.195 176.710 176.600 -0.141 0.000 1.025 73 K CA 0.376 56.296 56.287 -0.611 0.000 1.093 73 K CB 0.148 32.155 32.500 -0.821 0.000 0.873 73 K HN 0.586 nan 8.250 nan 0.000 0.483 74 S N 3.248 118.971 115.700 0.039 0.000 2.546 74 S HA -0.043 4.428 4.470 0.001 0.000 0.290 74 S C -0.275 174.375 174.600 0.084 0.000 1.290 74 S CA -0.421 57.843 58.200 0.106 0.000 1.069 74 S CB 0.328 63.565 63.200 0.063 0.000 0.846 74 S HN 0.293 nan 8.310 nan 0.000 0.495 75 Q N 3.005 122.842 119.800 0.062 0.000 2.274 75 Q HA 0.219 4.560 4.340 0.001 0.000 0.260 75 Q C 0.943 176.901 176.000 -0.070 0.000 0.974 75 Q CA -0.465 55.375 55.803 0.062 0.000 0.876 75 Q CB 1.385 30.188 28.738 0.108 0.000 1.297 75 Q HN 0.923 nan 8.270 nan 0.000 0.446 76 Q N 2.337 122.073 119.800 -0.106 0.000 2.077 76 Q HA -0.198 4.143 4.340 0.001 0.000 0.206 76 Q C 0.792 176.523 176.000 -0.449 0.000 0.989 76 Q CA 1.929 57.613 55.803 -0.199 0.000 0.853 76 Q CB 0.261 28.843 28.738 -0.261 0.000 0.907 76 Q HN 0.450 nan 8.270 nan 0.000 0.418 77 K N -0.564 119.447 120.400 -0.648 0.000 2.365 77 K HA -0.026 4.294 4.320 0.001 0.000 0.199 77 K C 1.720 178.053 176.600 -0.446 0.000 1.045 77 K CA 1.156 56.928 56.287 -0.860 0.000 0.962 77 K CB 0.320 32.404 32.500 -0.694 0.000 0.759 77 K HN 0.297 nan 8.250 nan 0.000 0.469 78 S N -2.141 113.325 115.700 -0.389 0.000 2.593 78 S HA 0.132 4.602 4.470 0.001 0.000 0.235 78 S C 1.384 175.733 174.600 -0.418 0.000 1.059 78 S CA -0.009 57.910 58.200 -0.469 0.000 0.953 78 S CB 1.191 63.978 63.200 -0.688 0.000 0.897 78 S HN 0.220 nan 8.310 nan 0.000 0.507 79 G N -0.307 108.238 108.800 -0.426 0.000 4.000 79 G HA2 0.514 4.474 3.960 0.001 0.000 0.260 79 G HA3 0.514 4.474 3.960 0.001 0.000 0.260 79 G C 0.910 175.452 174.900 -0.597 0.000 1.047 79 G CA 0.010 44.627 45.100 -0.806 0.000 0.860 79 G HN 1.223 nan 8.290 nan 0.000 0.464 80 G N -0.591 108.084 108.800 -0.208 0.000 2.336 80 G HA2 0.322 4.282 3.960 0.001 0.000 0.233 80 G HA3 0.322 4.282 3.960 0.001 0.000 0.233 80 G C 1.016 176.104 174.900 0.313 0.000 1.053 80 G CA 0.888 46.015 45.100 0.044 0.000 0.625 80 G HN 2.329 nan 8.290 nan 0.000 0.511 81 G N -0.952 107.975 108.800 0.212 0.000 2.465 81 G HA2 0.182 4.142 3.960 0.001 0.000 0.681 81 G HA3 0.182 4.142 3.960 0.001 0.000 0.681 81 G C -0.081 175.057 174.900 0.397 0.000 1.340 81 G CA 0.558 45.874 45.100 0.360 0.000 0.884 81 G HN 0.815 nan 8.290 nan 0.000 0.650 82 N N 0.102 118.983 118.700 0.302 0.000 2.515 82 N HA -0.093 4.647 4.740 0.001 0.000 0.191 82 N C 1.675 177.310 175.510 0.209 0.000 1.182 82 N CA 0.801 53.966 53.050 0.190 0.000 0.879 82 N CB -0.073 38.464 38.487 0.084 0.000 0.984 82 N HN 0.732 nan 8.380 nan 0.000 0.453 83 H N -1.397 117.728 119.070 0.093 0.000 2.548 83 H HA 0.052 4.609 4.556 0.001 0.000 0.268 83 H C 0.069 175.375 175.328 -0.037 0.000 0.975 83 H CA -0.284 55.762 56.048 -0.002 0.000 1.195 83 H CB -0.768 28.948 29.762 -0.076 0.000 1.397 83 H HN -0.022 nan 8.280 nan 0.000 0.572 84 F N 3.044 122.740 119.950 -0.423 0.000 2.459 84 F HA 0.267 4.795 4.527 0.001 0.000 0.346 84 F C -1.508 174.219 175.800 -0.121 0.000 1.128 84 F CA -1.962 55.854 58.000 -0.307 0.000 1.268 84 F CB 0.262 39.112 39.000 -0.250 0.000 1.161 84 F HN 0.052 nan 8.300 nan 0.000 0.583 85 P HA 0.218 nan 4.420 nan 0.000 0.269 85 P C 0.669 178.023 177.300 0.089 0.000 1.215 85 P CA 0.742 63.885 63.100 0.071 0.000 0.780 85 P CB 0.714 32.445 31.700 0.052 0.000 0.898 86 G N 0.837 109.673 108.800 0.061 0.000 2.640 86 G HA2 -0.263 3.697 3.960 0.001 0.000 0.226 86 G HA3 -0.263 3.697 3.960 0.001 0.000 0.226 86 G C 0.337 175.272 174.900 0.059 0.000 1.222 86 G CA 0.360 45.493 45.100 0.055 0.000 0.729 86 G HN 0.688 nan 8.290 nan 0.000 0.516 87 T N 2.674 117.265 114.554 0.061 0.000 2.866 87 T HA 0.431 4.781 4.350 0.001 0.000 0.293 87 T C 0.106 174.842 174.700 0.059 0.000 1.005 87 T CA 1.457 63.587 62.100 0.051 0.000 1.162 87 T CB 0.602 69.501 68.868 0.052 0.000 0.968 87 T HN 0.504 nan 8.240 nan 0.000 0.530 88 T N 4.130 118.733 114.554 0.082 0.000 2.963 88 T HA 0.418 4.769 4.350 0.001 0.000 0.328 88 T C -0.299 174.477 174.700 0.126 0.000 1.048 88 T CA -0.662 61.507 62.100 0.115 0.000 1.033 88 T CB 0.886 69.887 68.868 0.221 0.000 1.010 88 T HN 0.468 nan 8.240 nan 0.000 0.469 89 S N 3.014 118.728 115.700 0.023 0.000 2.537 89 S HA 0.656 5.127 4.470 0.001 0.000 0.301 89 S C -0.003 174.561 174.600 -0.060 0.000 1.092 89 S CA -0.909 57.275 58.200 -0.027 0.000 1.048 89 S CB 1.083 64.213 63.200 -0.117 0.000 1.053 89 S HN 0.493 nan 8.310 nan 0.000 0.501 90 L N 1.734 122.933 121.223 -0.041 0.000 2.399 90 L HA 0.412 4.753 4.340 0.001 0.000 0.266 90 L C 0.037 176.869 176.870 -0.063 0.000 1.114 90 L CA -0.979 53.834 54.840 -0.046 0.000 0.804 90 L CB 0.429 42.490 42.059 0.004 0.000 1.146 90 L HN 0.497 nan 8.230 nan 0.000 0.451 91 D N 1.059 121.430 120.400 -0.048 0.000 2.382 91 D HA 0.061 4.702 4.640 0.001 0.000 0.240 91 D C 1.052 177.322 176.300 -0.051 0.000 1.146 91 D CA 0.421 54.409 54.000 -0.020 0.000 0.897 91 D CB 1.385 42.173 40.800 -0.020 0.000 1.197 91 D HN 0.698 nan 8.370 nan 0.000 0.432 92 G N 1.087 109.797 108.800 -0.149 0.000 2.476 92 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 92 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 92 G C 1.419 176.237 174.900 -0.137 0.000 1.164 92 G CA 1.234 45.979 45.100 -0.593 0.000 0.768 92 G HN 0.545 nan 8.290 nan 0.000 0.560 93 A N 0.090 122.896 122.820 -0.022 0.000 1.972 93 A HA 0.003 4.323 4.320 0.001 0.000 0.219 93 A C 2.537 180.131 177.584 0.017 0.000 1.169 93 A CA 2.433 54.486 52.037 0.026 0.000 0.635 93 A CB -0.794 18.220 19.000 0.024 0.000 0.810 93 A HN 0.326 nan 8.150 nan 0.000 0.446 94 T N -0.010 114.542 114.554 -0.003 0.000 2.737 94 T HA -0.103 4.247 4.350 0.001 0.000 0.265 94 T C 1.833 176.546 174.700 0.022 0.000 1.038 94 T CA 1.420 63.521 62.100 0.002 0.000 1.144 94 T CB -0.338 68.521 68.868 -0.014 0.000 0.866 94 T HN 0.305 nan 8.240 nan 0.000 0.434 95 L N 1.254 122.491 121.223 0.024 0.000 2.027 95 L HA -0.036 4.304 4.340 0.001 0.000 0.206 95 L C 2.501 179.427 176.870 0.092 0.000 1.074 95 L CA 1.883 56.764 54.840 0.068 0.000 0.745 95 L CB -1.397 40.711 42.059 0.082 0.000 0.898 95 L HN 0.164 nan 8.230 nan 0.000 0.433 96 T N -0.402 114.216 114.554 0.106 0.000 2.684 96 T HA -0.151 4.200 4.350 0.001 0.000 0.267 96 T C 1.658 176.395 174.700 0.061 0.000 1.036 96 T CA 1.432 63.599 62.100 0.110 0.000 1.148 96 T CB -0.902 68.046 68.868 0.134 0.000 0.863 96 T HN 0.609 nan 8.240 nan 0.000 0.436 97 G N 0.607 109.434 108.800 0.046 0.000 2.422 97 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 97 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 97 G C 1.705 176.619 174.900 0.024 0.000 1.140 97 G CA 1.334 46.450 45.100 0.027 0.000 0.775 97 G HN 0.445 nan 8.290 nan 0.000 0.545 98 T N 0.817 115.393 114.554 0.036 0.000 2.737 98 T HA -0.094 4.257 4.350 0.001 0.000 0.265 98 T C 2.573 177.296 174.700 0.039 0.000 1.038 98 T CA 1.193 63.317 62.100 0.039 0.000 1.144 98 T CB -0.251 68.650 68.868 0.055 0.000 0.866 98 T HN 0.057 nan 8.240 nan 0.000 0.434 99 V N 1.646 121.590 119.914 0.049 0.000 2.343 99 V HA -0.229 3.892 4.120 0.001 0.000 0.247 99 V C 2.659 178.758 176.094 0.008 0.000 1.051 99 V CA 1.920 64.246 62.300 0.043 0.000 1.036 99 V CB -0.717 31.142 31.823 0.061 0.000 0.654 99 V HN 0.508 nan 8.190 nan 0.000 0.451 100 Q N -0.249 119.549 119.800 -0.002 0.000 2.096 100 Q HA -0.276 4.065 4.340 0.001 0.000 0.204 100 Q C 1.928 177.898 176.000 -0.050 0.000 0.982 100 Q CA 2.230 58.012 55.803 -0.036 0.000 0.850 100 Q CB -0.133 28.591 28.738 -0.023 0.000 0.901 100 Q HN 0.632 nan 8.270 nan 0.000 0.422 101 D N 0.267 120.652 120.400 -0.025 0.000 2.117 101 D HA -0.112 4.528 4.640 0.001 0.000 0.198 101 D C 1.902 178.180 176.300 -0.038 0.000 0.982 101 D CA 1.018 55.001 54.000 -0.029 0.000 0.828 101 D CB -0.156 40.638 40.800 -0.010 0.000 0.967 101 D HN 0.350 nan 8.370 nan 0.000 0.464 102 I N 0.573 121.133 120.570 -0.016 0.000 2.226 102 I HA -0.219 3.952 4.170 0.001 0.000 0.245 102 I C 2.311 178.408 176.117 -0.032 0.000 1.100 102 I CA 0.732 62.031 61.300 -0.002 0.000 1.374 102 I CB -0.095 37.927 38.000 0.037 0.000 1.057 102 I HN -0.042 nan 8.210 nan 0.000 0.413 103 I N 0.277 120.803 120.570 -0.074 0.000 2.226 103 I HA -0.308 3.862 4.170 0.001 0.000 0.245 103 I C 2.775 178.729 176.117 -0.271 0.000 1.100 103 I CA 1.201 62.383 61.300 -0.197 0.000 1.374 103 I CB -0.459 37.363 38.000 -0.298 0.000 1.057 103 I HN 0.202 nan 8.210 nan 0.000 0.413 104 R N 1.078 121.457 120.500 -0.201 0.000 2.113 104 R HA -0.232 4.109 4.340 0.001 0.000 0.244 104 R C 2.161 178.364 176.300 -0.161 0.000 1.142 104 R CA 1.863 57.862 56.100 -0.170 0.000 0.953 104 R CB -0.148 30.086 30.300 -0.110 0.000 0.860 104 R HN 0.335 nan 8.270 nan 0.000 0.438 105 E N 0.566 120.668 120.200 -0.163 0.000 2.072 105 E HA -0.148 4.203 4.350 0.001 0.000 0.190 105 E C 2.196 178.477 176.600 -0.533 0.000 0.982 105 E CA 0.992 57.230 56.400 -0.270 0.000 0.803 105 E CB -0.151 29.446 29.700 -0.172 0.000 0.755 105 E HN 0.437 nan 8.360 nan 0.000 0.453 106 L N 0.597 121.671 121.223 -0.247 0.000 2.046 106 L HA -0.169 4.171 4.340 0.001 0.000 0.208 106 L C 2.590 179.521 176.870 0.102 0.000 1.077 106 L CA 1.157 55.986 54.840 -0.017 0.000 0.747 106 L CB -0.583 41.632 42.059 0.260 0.000 0.896 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 A N 0.081 122.968 122.820 0.112 0.000 1.933 107 A HA -0.246 4.075 4.320 0.001 0.000 0.218 107 A C 2.437 180.062 177.584 0.068 0.000 1.175 107 A CA 1.709 53.856 52.037 0.183 0.000 0.628 107 A CB -0.587 18.418 19.000 0.007 0.000 0.814 107 A HN 0.355 nan 8.150 nan 0.000 0.444 108 R N -0.728 119.741 120.500 -0.052 0.000 2.091 108 R HA -0.207 4.134 4.340 0.001 0.000 0.238 108 R C 1.874 178.217 176.300 0.072 0.000 1.136 108 R CA 1.991 58.075 56.100 -0.027 0.000 0.959 108 R CB -0.513 29.737 30.300 -0.084 0.000 0.856 108 R HN 0.793 nan 8.270 nan 0.000 0.437 109 H N -1.862 117.289 119.070 0.135 0.000 2.489 109 H HA 0.021 4.578 4.556 0.001 0.000 0.293 109 H C 1.253 176.648 175.328 0.113 0.000 1.066 109 H CA 0.423 56.572 56.048 0.168 0.000 1.305 109 H CB 0.242 30.186 29.762 0.304 0.000 1.386 109 H HN 0.635 nan 8.280 nan 0.000 0.551 110 G N -0.104 108.812 108.800 0.194 0.000 2.179 110 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 110 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 110 G C 0.434 175.374 174.900 0.067 0.000 0.990 110 G CA -0.101 45.066 45.100 0.112 0.000 0.646 110 G HN 0.647 nan 8.290 nan 0.000 0.517 111 A N -0.028 122.857 122.820 0.107 0.000 2.445 111 A HA 0.699 5.019 4.320 0.001 0.000 0.242 111 A C 1.236 178.723 177.584 -0.161 0.000 1.075 111 A CA 0.579 52.609 52.037 -0.011 0.000 0.777 111 A CB 0.290 19.342 19.000 0.086 0.000 1.013 111 A HN 0.332 nan 8.150 nan 0.000 0.493 112 R N 0.533 120.756 120.500 -0.462 0.000 2.538 112 R HA 0.154 4.495 4.340 0.001 0.000 0.372 112 R C -0.635 175.070 176.300 -0.992 0.000 0.950 112 R CA 0.169 55.802 56.100 -0.779 0.000 1.168 112 R CB 0.496 30.609 30.300 -0.312 0.000 1.542 112 R HN 0.792 nan 8.270 nan 0.000 0.536 113 R N 0.748 120.692 120.500 -0.927 0.000 2.502 113 R HA 0.433 4.774 4.340 0.001 0.000 0.298 113 R C -1.437 174.426 176.300 -0.728 0.000 1.018 113 R CA -0.728 54.748 56.100 -1.041 0.000 0.899 113 R CB 2.060 31.538 30.300 -1.371 0.000 1.181 113 R HN -0.167 nan 8.270 nan 0.000 0.444 114 L N 2.857 123.859 121.223 -0.370 0.000 2.408 114 L HA 0.555 4.896 4.340 0.001 0.000 0.268 114 L C -1.375 175.597 176.870 0.171 0.000 0.986 114 L CA -0.759 54.070 54.840 -0.018 0.000 0.820 114 L CB 2.441 44.629 42.059 0.215 0.000 1.303 114 L HN 0.343 nan 8.230 nan 0.000 0.411 115 V N 6.080 126.083 119.914 0.148 0.000 2.357 115 V HA 0.438 4.558 4.120 0.001 0.000 0.284 115 V C -0.185 175.978 176.094 0.115 0.000 1.018 115 V CA -0.485 61.917 62.300 0.169 0.000 0.841 115 V CB 1.411 33.321 31.823 0.145 0.000 0.991 115 V HN 0.584 nan 8.190 nan 0.000 0.437 116 L N 5.615 126.904 121.223 0.110 0.000 2.260 116 L HA 0.521 4.861 4.340 0.001 0.000 0.289 116 L C 0.047 176.956 176.870 0.065 0.000 1.057 116 L CA 0.188 55.082 54.840 0.090 0.000 0.811 116 L CB 1.108 43.221 42.059 0.090 0.000 1.184 116 L HN 0.633 nan 8.230 nan 0.000 0.429 117 M N 5.324 124.963 119.600 0.065 0.000 2.055 117 M HA 0.250 4.731 4.480 0.001 0.000 0.346 117 M C -0.375 175.979 176.300 0.090 0.000 1.074 117 M CA -0.144 55.189 55.300 0.055 0.000 1.009 117 M CB 0.416 33.043 32.600 0.044 0.000 1.423 117 M HN 0.597 nan 8.290 nan 0.000 0.410 118 N N 2.542 121.274 118.700 0.053 0.000 2.520 118 N HA 0.245 4.986 4.740 0.001 0.000 0.273 118 N C 0.455 176.077 175.510 0.186 0.000 1.155 118 N CA 0.174 53.283 53.050 0.098 0.000 0.967 118 N CB 1.162 39.659 38.487 0.016 0.000 1.092 118 N HN 0.919 nan 8.380 nan 0.000 0.457 119 G N 1.194 110.230 108.800 0.393 0.000 3.228 119 G HA2 -0.020 3.941 3.960 0.001 0.000 0.245 119 G HA3 -0.020 3.941 3.960 0.001 0.000 0.245 119 G C -0.318 175.070 174.900 0.813 0.000 1.051 119 G CA 0.023 45.540 45.100 0.696 0.000 0.809 119 G HN 0.757 nan 8.290 nan 0.000 0.531 120 H N -1.124 118.278 119.070 0.553 0.000 2.906 120 H HA 0.359 4.916 4.556 0.001 0.000 0.324 120 H C 0.597 176.243 175.328 0.530 0.000 0.973 120 H CA -0.978 55.369 56.048 0.499 0.000 1.321 120 H CB 0.862 30.837 29.762 0.354 0.000 1.535 120 H HN -0.001 nan 8.280 nan 0.000 0.518 121 Y N 3.577 123.949 120.300 0.121 0.000 2.096 121 Y HA -0.333 4.218 4.550 0.001 0.000 0.278 121 Y C 1.527 177.460 175.900 0.056 0.000 1.192 121 Y CA 2.462 60.654 58.100 0.153 0.000 1.143 121 Y CB 0.309 38.745 38.460 -0.039 0.000 0.963 121 Y HN 0.734 nan 8.280 nan 0.000 0.505 122 E N -0.203 120.027 120.200 0.050 0.000 2.418 122 E HA -0.136 4.215 4.350 0.001 0.000 0.197 122 E C 1.589 178.455 176.600 0.444 0.000 1.026 122 E CA 0.798 57.368 56.400 0.283 0.000 0.862 122 E CB -0.195 29.704 29.700 0.331 0.000 0.799 122 E HN 0.467 nan 8.360 nan 0.000 0.518 123 N N -0.292 118.670 118.700 0.437 0.000 2.396 123 N HA -0.046 4.694 4.740 0.001 0.000 0.180 123 N C 1.397 177.073 175.510 0.277 0.000 1.028 123 N CA 0.612 53.932 53.050 0.451 0.000 0.893 123 N CB -0.068 38.657 38.487 0.396 0.000 0.967 123 N HN 0.016 nan 8.380 nan 0.000 0.440 124 S N 0.942 116.713 115.700 0.118 0.000 2.359 124 S HA -0.099 4.371 4.470 0.001 0.000 0.223 124 S C 1.827 176.378 174.600 -0.081 0.000 1.039 124 S CA 1.072 59.267 58.200 -0.009 0.000 1.042 124 S CB -0.090 63.048 63.200 -0.102 0.000 0.915 124 S HN 0.282 nan 8.310 nan 0.000 0.439 125 M N 0.033 119.497 119.600 -0.226 0.000 2.394 125 M HA 0.110 4.590 4.480 0.001 0.000 0.264 125 M C 1.538 177.537 176.300 -0.502 0.000 1.073 125 M CA 1.054 56.105 55.300 -0.416 0.000 1.111 125 M CB -1.384 30.864 32.600 -0.586 0.000 1.401 125 M HN 0.303 nan 8.290 nan 0.000 0.448 126 F N -0.049 119.853 119.950 -0.079 0.000 2.335 126 F HA 0.016 4.545 4.527 0.002 0.000 0.296 126 F C 2.232 178.024 175.800 -0.013 0.000 1.091 126 F CA 0.510 58.472 58.000 -0.063 0.000 1.399 126 F CB -0.696 38.256 39.000 -0.081 0.000 1.067 126 F HN 0.001 nan 8.300 nan 0.000 0.520 127 I N -0.549 120.102 120.570 0.136 0.000 2.179 127 I HA -0.250 3.921 4.170 0.001 0.000 0.242 127 I C 2.312 178.447 176.117 0.029 0.000 1.088 127 I CA 0.869 62.222 61.300 0.087 0.000 1.357 127 I CB -0.584 37.466 38.000 0.083 0.000 1.051 127 I HN -0.074 nan 8.210 nan 0.000 0.409 128 V N 0.841 120.743 119.914 -0.020 0.000 2.287 128 V HA -0.313 3.808 4.120 0.001 0.000 0.248 128 V C 2.557 178.628 176.094 -0.039 0.000 1.053 128 V CA 2.322 64.597 62.300 -0.042 0.000 1.027 128 V CB -0.591 31.182 31.823 -0.083 0.000 0.646 128 V HN 0.442 nan 8.190 nan 0.000 0.447 129 E N 0.678 120.849 120.200 -0.048 0.000 2.106 129 E HA -0.109 4.241 4.350 0.001 0.000 0.192 129 E C 2.186 178.785 176.600 -0.002 0.000 0.984 129 E CA 1.519 57.902 56.400 -0.028 0.000 0.806 129 E CB -0.766 28.921 29.700 -0.022 0.000 0.750 129 E HN 0.481 nan 8.360 nan 0.000 0.458 130 G N 0.632 109.447 108.800 0.024 0.000 2.418 130 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 130 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 130 G C 1.680 176.572 174.900 -0.014 0.000 1.158 130 G CA 0.972 46.083 45.100 0.018 0.000 0.771 130 G HN 0.325 nan 8.290 nan 0.000 0.545 131 I N 0.670 121.234 120.570 -0.009 0.000 2.179 131 I HA -0.149 4.022 4.170 0.001 0.000 0.242 131 I C 2.429 178.518 176.117 -0.047 0.000 1.088 131 I CA 1.612 62.899 61.300 -0.022 0.000 1.357 131 I CB -0.204 37.801 38.000 0.009 0.000 1.051 131 I HN 0.144 nan 8.210 nan 0.000 0.409 132 D N 0.853 121.228 120.400 -0.041 0.000 2.117 132 D HA -0.156 4.485 4.640 0.001 0.000 0.197 132 D C 2.253 178.506 176.300 -0.078 0.000 0.987 132 D CA 1.255 55.223 54.000 -0.053 0.000 0.829 132 D CB -0.004 40.769 40.800 -0.044 0.000 0.961 132 D HN 0.210 nan 8.370 nan 0.000 0.460 133 L N -0.072 121.111 121.223 -0.067 0.000 2.093 133 L HA -0.072 4.268 4.340 0.001 0.000 0.208 133 L C 2.560 179.358 176.870 -0.121 0.000 1.085 133 L CA 1.036 55.829 54.840 -0.079 0.000 0.755 133 L CB -0.513 41.522 42.059 -0.040 0.000 0.904 133 L HN 0.080 nan 8.230 nan 0.000 0.435 134 A N 0.209 122.955 122.820 -0.123 0.000 1.898 134 A HA -0.120 4.200 4.320 0.001 0.000 0.216 134 A C 2.238 179.692 177.584 -0.217 0.000 1.181 134 A CA 1.221 53.154 52.037 -0.174 0.000 0.620 134 A CB -0.611 18.269 19.000 -0.200 0.000 0.819 134 A HN 0.344 nan 8.150 nan 0.000 0.442 135 L N -0.946 120.167 121.223 -0.183 0.000 2.141 135 L HA -0.148 4.192 4.340 0.001 0.000 0.209 135 L C 2.744 179.494 176.870 -0.201 0.000 1.094 135 L CA 1.476 56.219 54.840 -0.162 0.000 0.763 135 L CB -0.466 41.541 42.059 -0.085 0.000 0.908 135 L HN 0.493 nan 8.230 nan 0.000 0.437 136 R N 0.781 121.133 120.500 -0.247 0.000 2.083 136 R HA -0.204 4.136 4.340 0.001 0.000 0.237 136 R C 2.046 177.902 176.300 -0.740 0.000 1.137 136 R CA 1.854 57.706 56.100 -0.413 0.000 0.951 136 R CB -0.119 29.976 30.300 -0.342 0.000 0.851 136 R HN 0.404 nan 8.270 nan 0.000 0.434 137 E N 0.401 120.279 120.200 -0.535 0.000 2.106 137 E HA -0.169 4.181 4.350 0.001 0.000 0.192 137 E C 2.139 178.598 176.600 -0.235 0.000 0.984 137 E CA 1.202 57.347 56.400 -0.424 0.000 0.806 137 E CB -0.060 29.551 29.700 -0.148 0.000 0.750 137 E HN 0.378 nan 8.360 nan 0.000 0.458 138 L N 0.515 121.616 121.223 -0.203 0.000 2.046 138 L HA -0.175 4.166 4.340 0.001 0.000 0.208 138 L C 2.722 179.551 176.870 -0.068 0.000 1.077 138 L CA 1.081 55.855 54.840 -0.109 0.000 0.747 138 L CB -0.316 41.676 42.059 -0.112 0.000 0.896 138 L HN 0.059 nan 8.230 nan 0.000 0.432 139 R N -0.808 119.616 120.500 -0.126 0.000 2.120 139 R HA -0.203 4.138 4.340 0.001 0.000 0.234 139 R C 2.305 178.635 176.300 0.051 0.000 1.123 139 R CA 1.357 57.424 56.100 -0.056 0.000 0.975 139 R CB -0.170 30.077 30.300 -0.088 0.000 0.866 139 R HN 0.223 nan 8.270 nan 0.000 0.446 140 Y N -0.347 119.949 120.300 -0.006 0.000 2.315 140 Y HA -0.047 4.503 4.550 -0.000 0.000 0.288 140 Y C 1.901 177.799 175.900 -0.003 0.000 1.154 140 Y CA 0.716 58.812 58.100 -0.006 0.000 1.229 140 Y CB -0.399 38.055 38.460 -0.010 0.000 0.980 140 Y HN 0.176 nan 8.280 nan 0.000 0.540 141 A N -0.958 121.948 122.820 0.143 0.000 2.460 141 A HA 0.520 4.841 4.320 0.001 0.000 0.258 141 A C 1.867 179.487 177.584 0.060 0.000 1.300 141 A CA 0.441 52.529 52.037 0.085 0.000 0.913 141 A CB -0.907 18.130 19.000 0.062 0.000 1.031 141 A HN 0.498 nan 8.150 nan 0.000 0.512 142 G N -0.322 108.515 108.800 0.062 0.000 2.153 142 G HA2 -0.243 3.718 3.960 0.001 0.000 0.252 142 G HA3 -0.243 3.718 3.960 0.001 0.000 0.252 142 G C 0.030 174.954 174.900 0.041 0.000 0.994 142 G CA 0.551 45.679 45.100 0.048 0.000 0.698 142 G HN 0.544 nan 8.290 nan 0.000 0.521 143 I N 0.099 120.693 120.570 0.039 0.000 2.312 143 I HA 0.347 4.517 4.170 0.001 0.000 0.290 143 I C 0.929 177.074 176.117 0.047 0.000 1.008 143 I CA -0.295 61.033 61.300 0.047 0.000 1.226 143 I CB 1.586 39.617 38.000 0.053 0.000 1.371 143 I HN 0.115 nan 8.210 nan 0.000 0.468 144 Q N 3.507 123.341 119.800 0.057 0.000 2.093 144 Q HA 0.040 4.381 4.340 0.001 0.000 0.217 144 Q C -0.057 175.991 176.000 0.080 0.000 0.785 144 Q CA -0.055 55.783 55.803 0.059 0.000 1.038 144 Q CB 0.771 29.532 28.738 0.040 0.000 1.190 144 Q HN 0.733 nan 8.270 nan 0.000 0.468 145 D N -0.551 119.906 120.400 0.095 0.000 2.402 145 D HA -0.008 4.633 4.640 0.001 0.000 0.216 145 D C -0.179 176.181 176.300 0.101 0.000 1.128 145 D CA -0.409 53.640 54.000 0.082 0.000 0.833 145 D CB -0.172 40.657 40.800 0.049 0.000 0.971 145 D HN -0.025 nan 8.370 nan 0.000 0.503 146 F N 2.079 122.041 119.950 0.020 0.000 2.445 146 F HA 0.334 4.861 4.527 0.000 0.000 0.359 146 F C 0.310 176.142 175.800 0.054 0.000 1.101 146 F CA -0.600 57.413 58.000 0.022 0.000 1.177 146 F CB 0.848 39.851 39.000 0.005 0.000 1.110 146 F HN -0.280 nan 8.300 nan 0.000 0.522 147 K N 5.292 125.742 120.400 0.084 0.000 2.270 147 K HA 0.701 5.022 4.320 0.001 0.000 0.255 147 K C -1.954 174.833 176.600 0.313 0.000 0.936 147 K CA -0.717 55.711 56.287 0.234 0.000 0.809 147 K CB 1.636 34.306 32.500 0.284 0.000 1.131 147 K HN 0.465 nan 8.250 nan 0.000 0.427 148 V N 4.085 124.192 119.914 0.321 0.000 2.487 148 V HA 0.362 4.483 4.120 0.001 0.000 0.298 148 V C -0.647 175.572 176.094 0.208 0.000 1.028 148 V CA -0.990 61.495 62.300 0.309 0.000 0.860 148 V CB 1.712 33.691 31.823 0.260 0.000 0.991 148 V HN 0.530 nan 8.190 nan 0.000 0.427 149 V N 5.291 125.337 119.914 0.220 0.000 2.398 149 V HA 0.548 4.669 4.120 0.001 0.000 0.286 149 V C -0.171 175.980 176.094 0.096 0.000 1.026 149 V CA -0.536 61.818 62.300 0.089 0.000 0.868 149 V CB 1.865 33.700 31.823 0.020 0.000 0.982 149 V HN 0.635 nan 8.190 nan 0.000 0.443 150 V N 7.753 127.699 119.914 0.053 0.000 2.604 150 V HA 0.863 4.984 4.120 0.001 0.000 0.305 150 V C -1.035 175.065 176.094 0.011 0.000 1.043 150 V CA -0.429 61.893 62.300 0.037 0.000 0.888 150 V CB 1.706 33.544 31.823 0.025 0.000 0.995 150 V HN 0.849 nan 8.190 nan 0.000 0.429 151 L N 3.661 124.883 121.223 -0.003 0.000 2.506 151 L HA 0.782 5.123 4.340 0.001 0.000 0.257 151 L C -0.617 176.161 176.870 -0.153 0.000 0.964 151 L CA -0.399 54.423 54.840 -0.029 0.000 0.836 151 L CB 1.973 44.114 42.059 0.138 0.000 1.384 151 L HN 0.386 nan 8.230 nan 0.000 0.410 152 S N 0.705 116.176 115.700 -0.381 0.000 2.457 152 S HA 0.318 4.788 4.470 0.001 0.000 0.289 152 S C 0.485 174.562 174.600 -0.871 0.000 1.163 152 S CA -0.309 57.364 58.200 -0.880 0.000 1.078 152 S CB 0.577 62.874 63.200 -1.505 0.000 0.987 152 S HN 0.817 nan 8.310 nan 0.000 0.482 153 Y N 1.698 121.643 120.300 -0.592 0.000 2.274 153 Y HA -0.151 4.400 4.550 0.001 0.000 0.290 153 Y C 1.687 177.530 175.900 -0.096 0.000 1.145 153 Y CA 1.172 59.152 58.100 -0.199 0.000 1.203 153 Y CB -0.840 37.597 38.460 -0.039 0.000 0.984 153 Y HN 0.837 nan 8.280 nan 0.000 0.533 154 W N 1.111 121.951 121.300 -0.767 0.000 2.465 154 W HA 0.013 4.674 4.660 0.001 0.000 0.268 154 W C 0.948 176.930 176.519 -0.895 0.000 1.242 154 W CA 0.727 57.452 57.345 -1.032 0.000 1.248 154 W CB -0.849 27.386 29.460 -2.042 0.000 1.118 154 W HN -0.055 nan 8.180 nan 0.000 0.587 155 D N 0.731 120.726 120.400 -0.676 0.000 2.309 155 D HA -0.142 4.499 4.640 0.001 0.000 0.212 155 D C 1.249 177.424 176.300 -0.207 0.000 0.968 155 D CA 1.038 54.824 54.000 -0.357 0.000 0.882 155 D CB -0.586 39.977 40.800 -0.395 0.000 0.918 155 D HN 0.253 nan 8.370 nan 0.000 0.503 156 F N 0.188 120.078 119.950 -0.099 0.000 2.797 156 F HA 0.035 4.563 4.527 0.001 0.000 0.302 156 F C 0.985 176.844 175.800 0.098 0.000 1.130 156 F CA 0.066 58.074 58.000 0.013 0.000 1.387 156 F CB 0.292 39.306 39.000 0.024 0.000 1.107 156 F HN -0.296 nan 8.300 nan 0.000 0.577 157 V N 1.492 121.578 119.914 0.288 0.000 2.299 157 V HA 0.148 4.268 4.120 0.001 0.000 0.255 157 V C 0.789 177.045 176.094 0.271 0.000 1.100 157 V CA 0.098 62.606 62.300 0.347 0.000 0.938 157 V CB 0.731 32.894 31.823 0.567 0.000 1.139 157 V HN 0.249 nan 8.190 nan 0.000 0.490 158 K N 1.771 122.255 120.400 0.140 0.000 2.631 158 K HA 0.104 4.425 4.320 0.001 0.000 0.200 158 K C 0.492 177.100 176.600 0.014 0.000 1.481 158 K CA -0.267 56.050 56.287 0.050 0.000 1.087 158 K CB 0.528 33.034 32.500 0.009 0.000 1.502 158 K HN 0.629 nan 8.250 nan 0.000 0.560 159 D N 2.765 123.191 120.400 0.043 0.000 2.520 159 D HA -0.017 4.623 4.640 0.001 0.000 0.243 159 D C -1.808 174.506 176.300 0.024 0.000 1.160 159 D CA -1.310 52.711 54.000 0.035 0.000 0.877 159 D CB 1.474 42.307 40.800 0.056 0.000 1.150 159 D HN 0.002 nan 8.370 nan 0.000 0.494 160 P HA -0.191 nan 4.420 nan 0.000 0.216 160 P C 0.943 178.260 177.300 0.028 0.000 1.150 160 P CA 1.987 65.091 63.100 0.007 0.000 0.843 160 P CB 0.072 31.777 31.700 0.007 0.000 0.787 161 A N -0.827 122.014 122.820 0.035 0.000 1.902 161 A HA -0.153 4.167 4.320 0.001 0.000 0.217 161 A C 2.335 179.955 177.584 0.059 0.000 1.181 161 A CA 1.824 53.887 52.037 0.043 0.000 0.623 161 A CB -1.623 17.399 19.000 0.037 0.000 0.818 161 A HN 0.055 nan 8.150 nan 0.000 0.443 162 V N 0.539 120.495 119.914 0.071 0.000 2.307 162 V HA -0.212 3.909 4.120 0.001 0.000 0.245 162 V C 2.423 178.596 176.094 0.132 0.000 1.045 162 V CA 1.581 63.941 62.300 0.100 0.000 1.024 162 V CB -0.624 31.272 31.823 0.121 0.000 0.651 162 V HN 0.506 nan 8.190 nan 0.000 0.449 163 I N -0.140 120.498 120.570 0.113 0.000 2.226 163 I HA -0.218 3.953 4.170 0.001 0.000 0.245 163 I C 2.613 178.855 176.117 0.208 0.000 1.100 163 I CA 1.579 62.968 61.300 0.148 0.000 1.374 163 I CB -1.102 36.869 38.000 -0.048 0.000 1.057 163 I HN 0.385 nan 8.210 nan 0.000 0.413 164 Q N 0.582 120.456 119.800 0.124 0.000 2.119 164 Q HA -0.235 4.106 4.340 0.001 0.000 0.201 164 Q C 2.153 178.217 176.000 0.107 0.000 0.972 164 Q CA 1.548 57.419 55.803 0.114 0.000 0.847 164 Q CB -0.124 28.656 28.738 0.070 0.000 0.903 164 Q HN 0.587 nan 8.270 nan 0.000 0.433 165 Q N -0.300 119.553 119.800 0.088 0.000 2.079 165 Q HA -0.078 4.263 4.340 0.001 0.000 0.200 165 Q C 2.137 178.157 176.000 0.034 0.000 0.974 165 Q CA 0.811 56.648 55.803 0.056 0.000 0.840 165 Q CB 0.090 28.857 28.738 0.049 0.000 0.898 165 Q HN 0.342 nan 8.270 nan 0.000 0.430 166 L N -0.840 120.413 121.223 0.051 0.000 2.179 166 L HA -0.053 4.287 4.340 0.001 0.000 0.208 166 L C 0.215 176.897 176.870 -0.312 0.000 1.096 166 L CA 0.577 55.353 54.840 -0.107 0.000 0.779 166 L CB 0.230 42.264 42.059 -0.042 0.000 0.922 166 L HN 0.194 nan 8.230 nan 0.000 0.443 167 Y N -0.815 119.539 120.300 0.090 0.000 2.662 167 Y HA 0.261 4.812 4.550 0.001 0.000 0.358 167 Y C -1.684 174.249 175.900 0.056 0.000 1.041 167 Y CA -1.956 56.194 58.100 0.084 0.000 1.184 167 Y CB 0.368 38.904 38.460 0.127 0.000 1.114 167 Y HN -0.081 nan 8.280 nan 0.000 0.650 168 P HA -0.151 nan 4.420 nan 0.000 0.230 168 P C 0.844 178.193 177.300 0.082 0.000 1.158 168 P CA 1.315 64.466 63.100 0.085 0.000 0.769 168 P CB 0.630 32.356 31.700 0.044 0.000 0.807 169 E N -0.321 119.941 120.200 0.105 0.000 2.489 169 E HA 0.279 4.629 4.350 0.001 0.000 0.204 169 E C 0.110 176.758 176.600 0.081 0.000 1.006 169 E CA 0.071 56.517 56.400 0.077 0.000 0.936 169 E CB 0.529 30.265 29.700 0.059 0.000 1.002 169 E HN 0.125 nan 8.360 nan 0.000 0.488 170 G N 1.310 110.190 108.800 0.133 0.000 2.931 170 G HA2 -0.140 3.821 3.960 0.001 0.000 0.675 170 G HA3 -0.140 3.821 3.960 0.001 0.000 0.675 170 G C -1.039 173.869 174.900 0.013 0.000 1.339 170 G CA -0.678 44.469 45.100 0.078 0.000 0.866 170 G HN 0.102 nan 8.290 nan 0.000 0.616 171 F N 1.895 121.675 119.950 -0.284 0.000 2.459 171 F HA 0.686 5.214 4.527 0.001 0.000 0.346 171 F C 1.057 176.590 175.800 -0.446 0.000 1.128 171 F CA -0.656 56.947 58.000 -0.662 0.000 1.268 171 F CB 0.952 39.572 39.000 -0.635 0.000 1.161 171 F HN 0.342 nan 8.300 nan 0.000 0.583 172 L N 3.971 124.380 121.223 -1.357 0.000 3.259 172 L HA 0.425 4.766 4.340 0.001 0.000 0.292 172 L C 0.092 176.312 176.870 -1.083 0.000 1.219 172 L CA 0.316 54.608 54.840 -0.915 0.000 1.035 172 L CB 0.152 41.915 42.059 -0.494 0.000 1.424 172 L HN 1.005 nan 8.230 nan 0.000 0.603 173 G N -1.564 106.003 108.800 -2.056 0.000 2.539 173 G HA2 -0.196 3.764 3.960 0.001 0.000 0.686 173 G HA3 -0.196 3.764 3.960 0.001 0.000 0.686 173 G C -0.479 173.953 174.900 -0.780 0.000 1.258 173 G CA -0.512 43.877 45.100 -1.184 0.000 0.846 173 G HN 0.179 nan 8.290 nan 0.000 0.647 174 W N 0.137 121.378 121.300 -0.098 0.000 2.518 174 W HA 0.060 4.720 4.660 0.000 0.000 0.273 174 W C 2.460 178.804 176.519 -0.292 0.000 1.247 174 W CA 0.841 58.079 57.345 -0.178 0.000 1.288 174 W CB 0.126 29.544 29.460 -0.069 0.000 1.107 174 W HN 0.808 nan 8.180 nan 0.000 0.586 175 D N 1.501 121.861 120.400 -0.067 0.000 2.117 175 D HA -0.232 4.408 4.640 0.001 0.000 0.197 175 D C 1.635 177.792 176.300 -0.239 0.000 0.987 175 D CA 1.670 55.456 54.000 -0.357 0.000 0.829 175 D CB -1.315 39.295 40.800 -0.316 0.000 0.961 175 D HN 0.412 nan 8.370 nan 0.000 0.460 176 I N -2.735 117.752 120.570 -0.138 0.000 3.812 176 I HA 0.185 4.356 4.170 0.001 0.000 0.320 176 I C 0.342 176.457 176.117 -0.004 0.000 1.276 176 I CA -0.109 61.165 61.300 -0.043 0.000 1.164 176 I CB -0.062 37.919 38.000 -0.031 0.000 1.009 176 I HN -0.329 nan 8.210 nan 0.000 0.431 177 E N 2.334 122.525 120.200 -0.016 0.000 2.594 177 E HA 0.033 4.384 4.350 0.001 0.000 0.300 177 E C -0.759 175.928 176.600 0.145 0.000 1.568 177 E CA 0.044 56.504 56.400 0.100 0.000 1.811 177 E CB -0.543 29.268 29.700 0.186 0.000 1.458 177 E HN 0.515 nan 8.360 nan 0.000 0.470 178 H N -0.512 118.589 119.070 0.052 0.000 2.623 178 H HA 0.356 4.913 4.556 0.001 0.000 0.299 178 H C 1.062 176.495 175.328 0.176 0.000 1.052 178 H CA 0.444 56.546 56.048 0.089 0.000 1.231 178 H CB 0.509 30.259 29.762 -0.020 0.000 1.389 178 H HN 0.389 nan 8.280 nan 0.000 0.469 179 G N 3.296 112.055 108.800 -0.068 0.000 2.153 179 G HA2 -0.249 3.712 3.960 0.001 0.000 0.252 179 G HA3 -0.249 3.712 3.960 0.001 0.000 0.252 179 G C 0.659 175.679 174.900 0.199 0.000 0.994 179 G CA 0.478 45.603 45.100 0.041 0.000 0.698 179 G HN 1.021 nan 8.290 nan 0.000 0.521 180 G N -1.303 107.607 108.800 0.184 0.000 2.695 180 G HA2 0.532 4.492 3.960 0.001 0.000 0.213 180 G HA3 0.532 4.492 3.960 0.001 0.000 0.213 180 G C 1.289 176.295 174.900 0.177 0.000 1.406 180 G CA 0.507 45.705 45.100 0.163 0.000 1.049 180 G HN 0.643 nan 8.290 nan 0.000 0.573 181 V N -0.305 119.723 119.914 0.191 0.000 2.343 181 V HA -0.115 4.006 4.120 0.001 0.000 0.247 181 V C 2.271 178.500 176.094 0.225 0.000 1.051 181 V CA 2.091 64.480 62.300 0.149 0.000 1.036 181 V CB -0.776 31.108 31.823 0.102 0.000 0.654 181 V HN 0.513 nan 8.190 nan 0.000 0.451 182 F N 1.132 121.241 119.950 0.264 0.000 2.060 182 F HA -0.161 4.366 4.527 0.001 0.000 0.295 182 F C 2.506 178.462 175.800 0.261 0.000 1.120 182 F CA 2.205 60.409 58.000 0.340 0.000 1.205 182 F CB -0.207 39.132 39.000 0.565 0.000 0.986 182 F HN 0.136 nan 8.300 nan 0.000 0.470 183 E N -0.589 119.850 120.200 0.398 0.000 2.077 183 E HA -0.171 4.179 4.350 0.001 0.000 0.193 183 E C 2.080 178.741 176.600 0.102 0.000 0.989 183 E CA 1.796 58.337 56.400 0.235 0.000 0.800 183 E CB -0.322 29.540 29.700 0.270 0.000 0.746 183 E HN 0.416 nan 8.360 nan 0.000 0.452 184 T N 0.504 115.133 114.554 0.124 0.000 2.821 184 T HA -0.100 4.250 4.350 0.001 0.000 0.267 184 T C 2.137 176.848 174.700 0.018 0.000 1.046 184 T CA 1.160 63.313 62.100 0.088 0.000 1.139 184 T CB -0.129 68.778 68.868 0.064 0.000 0.871 184 T HN 0.025 nan 8.240 nan 0.000 0.454 185 S N 1.367 117.060 115.700 -0.012 0.000 2.368 185 S HA 0.035 4.506 4.470 0.001 0.000 0.225 185 S C 2.026 176.582 174.600 -0.075 0.000 1.030 185 S CA 0.831 58.999 58.200 -0.053 0.000 0.999 185 S CB -0.488 62.670 63.200 -0.071 0.000 0.844 185 S HN 0.332 nan 8.310 nan 0.000 0.459 186 L N 0.848 122.003 121.223 -0.113 0.000 2.046 186 L HA -0.120 4.220 4.340 0.001 0.000 0.208 186 L C 2.555 179.395 176.870 -0.050 0.000 1.077 186 L CA 0.966 55.739 54.840 -0.112 0.000 0.747 186 L CB -0.385 41.589 42.059 -0.142 0.000 0.896 186 L HN 0.337 nan 8.230 nan 0.000 0.432 187 M N -0.862 118.742 119.600 0.005 0.000 2.175 187 M HA -0.170 4.311 4.480 0.001 0.000 0.264 187 M C 2.322 178.638 176.300 0.027 0.000 1.063 187 M CA 1.606 56.944 55.300 0.063 0.000 1.119 187 M CB -0.795 31.858 32.600 0.089 0.000 1.377 187 M HN 0.268 nan 8.290 nan 0.000 0.415 188 L N -0.363 120.859 121.223 -0.001 0.000 2.131 188 L HA -0.160 4.181 4.340 0.001 0.000 0.210 188 L C 2.643 179.483 176.870 -0.049 0.000 1.092 188 L CA 1.054 55.884 54.840 -0.016 0.000 0.759 188 L CB -0.733 41.312 42.059 -0.024 0.000 0.903 188 L HN 0.253 nan 8.230 nan 0.000 0.435 189 A N -0.518 122.257 122.820 -0.075 0.000 1.930 189 A HA -0.031 4.290 4.320 0.001 0.000 0.215 189 A C 2.146 179.626 177.584 -0.173 0.000 1.176 189 A CA 1.119 53.094 52.037 -0.104 0.000 0.632 189 A CB -0.223 18.718 19.000 -0.100 0.000 0.819 189 A HN 0.352 nan 8.150 nan 0.000 0.445 190 L N -3.173 117.896 121.223 -0.256 0.000 2.362 190 L HA 0.152 4.492 4.340 0.001 0.000 0.204 190 L C 0.040 176.400 176.870 -0.850 0.000 1.060 190 L CA 0.513 54.999 54.840 -0.589 0.000 0.827 190 L CB 0.321 41.958 42.059 -0.704 0.000 1.027 190 L HN 0.422 nan 8.230 nan 0.000 0.474 191 Y N -1.019 119.269 120.300 -0.021 0.000 2.512 191 Y HA 0.267 4.818 4.550 0.001 0.000 0.326 191 Y C -1.858 174.035 175.900 -0.011 0.000 1.008 191 Y CA -2.317 55.773 58.100 -0.016 0.000 1.139 191 Y CB -0.168 38.280 38.460 -0.020 0.000 1.137 191 Y HN -0.063 nan 8.280 nan 0.000 0.630 192 P HA -0.137 nan 4.420 nan 0.000 0.219 192 P C 0.655 177.990 177.300 0.058 0.000 1.146 192 P CA 1.490 64.617 63.100 0.045 0.000 0.808 192 P CB 0.578 32.284 31.700 0.010 0.000 0.779 193 D N -0.362 120.080 120.400 0.069 0.000 2.310 193 D HA -0.036 4.604 4.640 0.001 0.000 0.212 193 D C 1.706 178.039 176.300 0.054 0.000 0.965 193 D CA 0.748 54.781 54.000 0.055 0.000 0.879 193 D CB -0.358 40.473 40.800 0.050 0.000 0.921 193 D HN 0.283 nan 8.370 nan 0.000 0.510 194 L N 0.102 121.368 121.223 0.071 0.000 2.611 194 L HA 0.135 4.475 4.340 0.001 0.000 0.229 194 L C -0.010 176.897 176.870 0.062 0.000 1.137 194 L CA -0.034 54.836 54.840 0.050 0.000 0.901 194 L CB 0.571 42.649 42.059 0.033 0.000 1.098 194 L HN -0.246 nan 8.230 nan 0.000 0.456 195 V N -0.799 119.161 119.914 0.078 0.000 2.588 195 V HA 0.338 4.458 4.120 0.001 0.000 0.304 195 V C -1.007 175.139 176.094 0.086 0.000 1.042 195 V CA -0.649 61.714 62.300 0.105 0.000 0.877 195 V CB 2.502 34.387 31.823 0.104 0.000 0.996 195 V HN -0.076 nan 8.190 nan 0.000 0.425 196 D N 3.376 123.843 120.400 0.111 0.000 2.408 196 D HA 0.291 4.932 4.640 0.001 0.000 0.261 196 D C 0.471 176.821 176.300 0.082 0.000 1.190 196 D CA -0.456 53.593 54.000 0.082 0.000 0.910 196 D CB 1.687 42.535 40.800 0.080 0.000 1.097 196 D HN 0.312 nan 8.370 nan 0.000 0.522 197 L N 2.815 124.052 121.223 0.024 0.000 2.265 197 L HA -0.052 4.289 4.340 0.001 0.000 0.215 197 L C 1.350 178.206 176.870 -0.023 0.000 1.117 197 L CA 1.438 56.254 54.840 -0.039 0.000 0.782 197 L CB -0.075 41.949 42.059 -0.059 0.000 0.914 197 L HN 0.344 nan 8.230 nan 0.000 0.441 198 D N -0.621 119.786 120.400 0.012 0.000 2.264 198 D HA -0.131 4.509 4.640 0.001 0.000 0.208 198 D C 1.961 178.287 176.300 0.043 0.000 0.966 198 D CA 0.816 54.827 54.000 0.019 0.000 0.864 198 D CB -0.008 40.806 40.800 0.023 0.000 0.933 198 D HN 0.385 nan 8.370 nan 0.000 0.499 199 R N 0.218 120.767 120.500 0.082 0.000 2.310 199 R HA 0.116 4.456 4.340 0.001 0.000 0.202 199 R C 0.340 176.733 176.300 0.154 0.000 0.933 199 R CA -0.132 56.049 56.100 0.136 0.000 1.054 199 R CB 0.502 30.908 30.300 0.178 0.000 0.985 199 R HN -0.032 nan 8.270 nan 0.000 0.489 200 V N 2.227 122.187 119.914 0.076 0.000 2.540 200 V HA -0.039 4.081 4.120 0.001 0.000 0.297 200 V C 0.427 176.521 176.094 -0.001 0.000 1.024 200 V CA 0.309 62.621 62.300 0.019 0.000 1.105 200 V CB 1.222 32.943 31.823 -0.170 0.000 0.938 200 V HN -0.064 nan 8.190 nan 0.000 0.482 201 V N 4.545 124.451 119.914 -0.012 0.000 2.385 201 V HA 0.166 4.287 4.120 0.001 0.000 0.269 201 V C 0.415 176.456 176.094 -0.088 0.000 1.043 201 V CA -0.375 61.904 62.300 -0.035 0.000 0.906 201 V CB 1.354 33.145 31.823 -0.054 0.000 0.995 201 V HN 0.934 nan 8.190 nan 0.000 0.467 202 D N 4.077 124.425 120.400 -0.087 0.000 2.713 202 D HA 0.148 4.789 4.640 0.001 0.000 0.229 202 D C 0.437 176.668 176.300 -0.116 0.000 1.136 202 D CA -0.302 53.611 54.000 -0.144 0.000 1.010 202 D CB -0.279 40.469 40.800 -0.086 0.000 1.084 202 D HN 0.800 nan 8.370 nan 0.000 0.495 203 H N -0.651 118.403 119.070 -0.027 0.000 2.508 203 H HA 0.641 5.197 4.556 0.001 0.000 0.358 203 H C -2.354 172.954 175.328 -0.034 0.000 1.212 203 H CA -2.121 53.909 56.048 -0.030 0.000 1.356 203 H CB -0.602 29.141 29.762 -0.031 0.000 1.525 203 H HN -0.004 nan 8.280 nan 0.000 0.578 204 P HA 0.155 nan 4.420 nan 0.000 0.274 204 P C -2.535 174.861 177.300 0.160 0.000 1.237 204 P CA -1.462 61.689 63.100 0.084 0.000 0.793 204 P CB -0.256 31.458 31.700 0.024 0.000 0.977 205 P HA 0.052 nan 4.420 nan 0.000 0.265 205 P C -0.493 176.777 177.300 -0.050 0.000 1.193 205 P CA 0.130 63.245 63.100 0.024 0.000 0.765 205 P CB 0.148 31.818 31.700 -0.049 0.000 0.823 206 A N 3.489 126.263 122.820 -0.077 0.000 2.477 206 A HA 0.482 4.803 4.320 0.001 0.000 0.246 206 A C 0.721 178.044 177.584 -0.435 0.000 1.078 206 A CA 0.286 52.137 52.037 -0.311 0.000 0.770 206 A CB -0.491 18.353 19.000 -0.261 0.000 1.011 206 A HN 0.653 nan 8.150 nan 0.000 0.494 207 T N -0.714 113.442 114.554 -0.663 0.000 2.916 207 T HA 0.818 5.168 4.350 0.001 0.000 0.292 207 T C -0.668 173.504 174.700 -0.880 0.000 1.055 207 T CA -0.560 61.214 62.100 -0.544 0.000 1.009 207 T CB 1.116 69.822 68.868 -0.269 0.000 1.118 207 T HN 0.414 nan 8.240 nan 0.000 0.497 208 F N 0.417 120.292 119.950 -0.124 0.000 2.626 208 F HA 0.647 5.175 4.527 0.001 0.000 0.311 208 F C -2.150 173.530 175.800 -0.201 0.000 1.088 208 F CA -1.921 55.977 58.000 -0.170 0.000 0.949 208 F CB 1.303 40.196 39.000 -0.179 0.000 1.322 208 F HN 0.523 nan 8.300 nan 0.000 0.461 209 P HA 0.216 nan 4.420 nan 0.000 0.274 209 P C -2.444 174.701 177.300 -0.258 0.000 1.256 209 P CA -1.371 61.574 63.100 -0.258 0.000 0.795 209 P CB 0.136 31.487 31.700 -0.581 0.000 1.038 210 P HA 0.085 nan 4.420 nan 0.000 0.258 210 P C -0.854 176.512 177.300 0.110 0.000 1.559 210 P CA 0.286 63.395 63.100 0.016 0.000 0.855 210 P CB -0.812 30.937 31.700 0.082 0.000 1.594 211 Y N -3.177 117.129 120.300 0.010 0.000 2.670 211 Y HA 0.712 5.263 4.550 0.001 0.000 0.334 211 Y C -1.035 174.839 175.900 -0.043 0.000 1.185 211 Y CA -1.505 56.593 58.100 -0.004 0.000 1.053 211 Y CB 0.567 39.028 38.460 0.002 0.000 1.298 211 Y HN -0.312 nan 8.280 nan 0.000 0.459 212 D N 0.640 121.120 120.400 0.133 0.000 2.433 212 D HA 0.620 5.261 4.640 0.001 0.000 0.236 212 D C -1.333 174.927 176.300 -0.067 0.000 1.026 212 D CA -0.469 53.476 54.000 -0.092 0.000 0.884 212 D CB 3.131 43.846 40.800 -0.141 0.000 1.384 212 D HN 0.436 nan 8.370 nan 0.000 0.477 213 V N 1.833 121.547 119.914 -0.334 0.000 2.588 213 V HA 0.491 4.611 4.120 0.001 0.000 0.304 213 V C -0.997 174.742 176.094 -0.593 0.000 1.042 213 V CA -0.680 61.474 62.300 -0.245 0.000 0.877 213 V CB 1.471 33.256 31.823 -0.064 0.000 0.996 213 V HN 0.373 nan 8.190 nan 0.000 0.425 214 F N 3.199 123.169 119.950 0.032 0.000 2.529 214 F HA 0.695 5.222 4.527 0.001 0.000 0.320 214 F C -1.827 173.979 175.800 0.009 0.000 1.118 214 F CA -2.107 55.902 58.000 0.014 0.000 0.915 214 F CB 1.145 40.160 39.000 0.025 0.000 1.161 214 F HN 0.353 nan 8.300 nan 0.000 0.445 215 P HA 0.151 nan 4.420 nan 0.000 0.269 215 P C -0.544 176.753 177.300 -0.004 0.000 1.209 215 P CA -0.418 62.761 63.100 0.131 0.000 0.776 215 P CB 0.739 32.476 31.700 0.062 0.000 0.876 216 V N 2.066 121.954 119.914 -0.044 0.000 2.694 216 V HA -0.065 4.056 4.120 0.001 0.000 0.306 216 V C 0.138 176.089 176.094 -0.238 0.000 1.054 216 V CA 0.229 62.397 62.300 -0.220 0.000 1.161 216 V CB 0.267 31.943 31.823 -0.245 0.000 0.916 216 V HN 0.600 nan 8.190 nan 0.000 0.490 217 D N 7.803 128.073 120.400 -0.216 0.000 2.380 217 D HA 0.392 5.033 4.640 0.001 0.000 0.230 217 D C -1.664 174.514 176.300 -0.204 0.000 1.154 217 D CA -2.190 51.709 54.000 -0.167 0.000 0.859 217 D CB 1.806 42.551 40.800 -0.092 0.000 1.045 217 D HN 0.347 nan 8.370 nan 0.000 0.495 218 P HA -0.066 nan 4.420 nan 0.000 0.222 218 P C 0.938 178.231 177.300 -0.013 0.000 1.147 218 P CA 0.808 63.797 63.100 -0.184 0.000 0.790 218 P CB 0.214 31.859 31.700 -0.091 0.000 0.780 219 A N 0.166 122.970 122.820 -0.028 0.000 2.019 219 A HA -0.173 4.148 4.320 0.001 0.000 0.219 219 A C 2.103 179.688 177.584 0.003 0.000 1.164 219 A CA 1.170 53.203 52.037 -0.007 0.000 0.644 219 A CB -0.887 18.102 19.000 -0.019 0.000 0.805 219 A HN 0.144 nan 8.150 nan 0.000 0.449 220 R N -0.553 119.958 120.500 0.019 0.000 2.276 220 R HA 0.035 4.376 4.340 0.001 0.000 0.203 220 R C -0.202 176.183 176.300 0.142 0.000 1.017 220 R CA 0.634 56.767 56.100 0.055 0.000 1.010 220 R CB -0.172 30.192 30.300 0.106 0.000 0.900 220 R HN 0.315 nan 8.270 nan 0.000 0.469 221 T N 2.666 117.323 114.554 0.172 0.000 2.837 221 T HA 0.261 4.612 4.350 0.001 0.000 0.285 221 T C -2.411 172.349 174.700 0.100 0.000 0.984 221 T CA -1.632 60.604 62.100 0.227 0.000 1.049 221 T CB 1.769 70.876 68.868 0.399 0.000 0.947 221 T HN -0.141 nan 8.240 nan 0.000 0.472 222 P HA 0.091 nan 4.420 nan 0.000 0.264 222 P C 0.566 177.875 177.300 0.015 0.000 1.183 222 P CA -0.054 62.938 63.100 -0.181 0.000 0.763 222 P CB 0.370 31.685 31.700 -0.641 0.000 0.807 223 A N 6.288 129.123 122.820 0.026 0.000 1.917 223 A HA -0.166 4.155 4.320 0.001 0.000 0.219 223 A C -0.362 177.363 177.584 0.236 0.000 1.182 223 A CA 1.837 53.954 52.037 0.134 0.000 0.633 223 A CB -2.445 16.608 19.000 0.089 0.000 0.819 223 A HN 0.514 nan 8.150 nan 0.000 0.448 224 P HA 0.088 nan 4.420 nan 0.000 0.226 224 P C 1.100 178.488 177.300 0.146 0.000 1.153 224 P CA 1.587 64.724 63.100 0.062 0.000 0.777 224 P CB -0.079 31.507 31.700 -0.190 0.000 0.794 225 G N -1.772 107.086 108.800 0.097 0.000 2.234 225 G HA2 -0.215 3.746 3.960 0.001 0.000 0.235 225 G HA3 -0.215 3.746 3.960 0.001 0.000 0.235 225 G C 0.432 175.308 174.900 -0.040 0.000 0.997 225 G CA 0.254 45.220 45.100 -0.223 0.000 0.623 225 G HN 0.537 nan 8.290 nan 0.000 0.514 226 T N -0.228 114.377 114.554 0.086 0.000 2.913 226 T HA 0.657 5.007 4.350 0.001 0.000 0.297 226 T C 1.477 176.331 174.700 0.256 0.000 1.029 226 T CA -0.043 62.172 62.100 0.192 0.000 1.104 226 T CB 1.730 70.765 68.868 0.278 0.000 0.964 226 T HN 0.276 nan 8.240 nan 0.000 0.532 227 L N 0.978 122.357 121.223 0.259 0.000 2.590 227 L HA 0.243 4.583 4.340 0.001 0.000 0.227 227 L C 1.009 178.035 176.870 0.260 0.000 1.099 227 L CA -0.161 54.816 54.840 0.229 0.000 0.872 227 L CB -0.080 42.095 42.059 0.194 0.000 1.088 227 L HN 0.945 nan 8.230 nan 0.000 0.479 228 S N -2.456 113.393 115.700 0.249 0.000 2.596 228 S HA 0.356 4.826 4.470 0.001 0.000 0.270 228 S C -0.649 173.908 174.600 -0.072 0.000 1.155 228 S CA -0.697 57.567 58.200 0.106 0.000 0.827 228 S CB 1.980 65.207 63.200 0.044 0.000 1.130 228 S HN -0.073 nan 8.310 nan 0.000 0.467 229 S N 0.150 115.717 115.700 -0.223 0.000 2.523 229 S HA 0.575 5.045 4.470 0.001 0.000 0.275 229 S C 0.751 175.280 174.600 -0.118 0.000 1.281 229 S CA -0.146 57.893 58.200 -0.267 0.000 1.050 229 S CB 0.519 63.541 63.200 -0.296 0.000 0.937 229 S HN 1.413 nan 8.310 nan 0.000 0.492 230 A N 4.713 127.449 122.820 -0.140 0.000 2.415 230 A HA 0.247 4.568 4.320 0.001 0.000 0.248 230 A C 1.738 179.221 177.584 -0.168 0.000 1.299 230 A CA -0.096 51.854 52.037 -0.144 0.000 0.899 230 A CB -0.332 18.516 19.000 -0.254 0.000 0.997 230 A HN 0.948 nan 8.150 nan 0.000 0.506 231 K N 0.497 120.812 120.400 -0.143 0.000 2.063 231 K HA -0.176 4.145 4.320 0.001 0.000 0.208 231 K C 1.665 178.212 176.600 -0.089 0.000 1.048 231 K CA 2.034 58.251 56.287 -0.116 0.000 0.928 231 K CB -0.179 32.265 32.500 -0.094 0.000 0.713 231 K HN 0.527 nan 8.250 nan 0.000 0.442 232 T N -1.798 112.712 114.554 -0.074 0.000 3.144 232 T HA 0.360 4.710 4.350 0.001 0.000 0.249 232 T C 0.430 175.085 174.700 -0.075 0.000 1.089 232 T CA -0.074 61.987 62.100 -0.064 0.000 0.989 232 T CB 0.111 68.948 68.868 -0.052 0.000 0.992 232 T HN 0.260 nan 8.240 nan 0.000 0.540 233 A N 1.853 124.624 122.820 -0.080 0.000 2.520 233 A HA 0.551 4.871 4.320 0.001 0.000 0.235 233 A C 0.689 178.232 177.584 -0.068 0.000 1.065 233 A CA -0.072 51.920 52.037 -0.075 0.000 0.764 233 A CB -0.036 18.919 19.000 -0.075 0.000 1.002 233 A HN 1.014 nan 8.150 nan 0.000 0.502 234 S N 0.858 116.521 115.700 -0.063 0.000 2.570 234 S HA 0.506 4.976 4.470 0.001 0.000 0.270 234 S C 0.563 175.133 174.600 -0.050 0.000 1.149 234 S CA -0.310 57.859 58.200 -0.052 0.000 0.837 234 S CB 1.352 64.522 63.200 -0.050 0.000 1.124 234 S HN 0.873 nan 8.310 nan 0.000 0.465 235 R N 0.573 121.047 120.500 -0.044 0.000 2.117 235 R HA -0.143 4.198 4.340 0.001 0.000 0.243 235 R C 1.310 177.582 176.300 -0.046 0.000 1.143 235 R CA 2.265 58.338 56.100 -0.045 0.000 0.968 235 R CB -0.407 29.870 30.300 -0.040 0.000 0.863 235 R HN 0.800 nan 8.270 nan 0.000 0.444 236 E N 0.226 120.402 120.200 -0.040 0.000 2.072 236 E HA -0.107 4.244 4.350 0.001 0.000 0.190 236 E C 1.854 178.434 176.600 -0.034 0.000 0.982 236 E CA 1.291 57.671 56.400 -0.034 0.000 0.803 236 E CB 0.088 29.771 29.700 -0.028 0.000 0.755 236 E HN 0.303 nan 8.360 nan 0.000 0.453 237 K N -0.224 120.149 120.400 -0.045 0.000 2.063 237 K HA -0.096 4.224 4.320 0.001 0.000 0.208 237 K C 2.186 178.757 176.600 -0.049 0.000 1.048 237 K CA 1.250 57.507 56.287 -0.050 0.000 0.928 237 K CB -0.380 32.072 32.500 -0.081 0.000 0.713 237 K HN 0.230 nan 8.250 nan 0.000 0.442 238 G N 1.202 109.963 108.800 -0.065 0.000 2.422 238 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 238 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 238 G C 1.182 176.043 174.900 -0.065 0.000 1.146 238 G CA 0.661 45.710 45.100 -0.084 0.000 0.769 238 G HN 0.322 nan 8.290 nan 0.000 0.547 239 E N -0.500 119.670 120.200 -0.049 0.000 2.106 239 E HA -0.056 4.295 4.350 0.001 0.000 0.192 239 E C 2.337 178.928 176.600 -0.015 0.000 0.984 239 E CA 0.525 56.903 56.400 -0.038 0.000 0.806 239 E CB -0.109 29.571 29.700 -0.034 0.000 0.750 239 E HN 0.345 nan 8.360 nan 0.000 0.458 240 L N 1.010 122.231 121.223 -0.002 0.000 2.027 240 L HA -0.116 4.224 4.340 0.001 0.000 0.206 240 L C 1.987 178.891 176.870 0.057 0.000 1.074 240 L CA 1.473 56.329 54.840 0.027 0.000 0.745 240 L CB -0.289 41.790 42.059 0.034 0.000 0.898 240 L HN 0.096 nan 8.230 nan 0.000 0.433 241 I N -0.974 119.629 120.570 0.055 0.000 2.163 241 I HA -0.317 3.853 4.170 0.001 0.000 0.243 241 I C 2.378 178.548 176.117 0.088 0.000 1.085 241 I CA 1.306 62.668 61.300 0.103 0.000 1.347 241 I CB -0.448 37.542 38.000 -0.017 0.000 1.044 241 I HN 0.330 nan 8.210 nan 0.000 0.408 242 L N 0.604 121.837 121.223 0.017 0.000 2.017 242 L HA -0.216 4.125 4.340 0.001 0.000 0.208 242 L C 2.473 179.352 176.870 0.016 0.000 1.073 242 L CA 1.955 56.795 54.840 0.000 0.000 0.745 242 L CB -0.763 41.271 42.059 -0.042 0.000 0.894 242 L HN 0.161 nan 8.230 nan 0.000 0.432 243 E N -0.677 119.534 120.200 0.019 0.000 2.077 243 E HA -0.142 4.209 4.350 0.001 0.000 0.193 243 E C 2.346 178.972 176.600 0.045 0.000 0.989 243 E CA 1.413 57.826 56.400 0.021 0.000 0.800 243 E CB -0.558 29.153 29.700 0.018 0.000 0.746 243 E HN 0.397 nan 8.360 nan 0.000 0.452 244 V N 0.609 120.571 119.914 0.080 0.000 2.307 244 V HA -0.271 3.850 4.120 0.001 0.000 0.245 244 V C 2.573 178.747 176.094 0.134 0.000 1.045 244 V CA 1.560 63.930 62.300 0.117 0.000 1.024 244 V CB -0.547 31.370 31.823 0.158 0.000 0.651 244 V HN 0.294 nan 8.190 nan 0.000 0.449 245 C N -0.589 118.800 119.300 0.148 0.000 2.413 245 C HA -0.126 4.335 4.460 0.001 0.000 0.276 245 C C 2.767 177.739 174.990 -0.031 0.000 1.236 245 C CA 1.044 60.134 59.018 0.121 0.000 1.735 245 C CB -0.829 27.028 27.740 0.195 0.000 2.031 245 C HN 0.437 nan 8.230 nan 0.000 0.474 246 V N 0.443 120.343 119.914 -0.023 0.000 2.295 246 V HA -0.246 3.875 4.120 0.001 0.000 0.246 246 V C 2.507 178.563 176.094 -0.063 0.000 1.049 246 V CA 2.319 64.580 62.300 -0.064 0.000 1.024 246 V CB -0.827 30.968 31.823 -0.046 0.000 0.648 246 V HN 0.528 nan 8.190 nan 0.000 0.447 247 Q N 0.751 120.540 119.800 -0.017 0.000 2.050 247 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 247 Q C 2.172 178.176 176.000 0.007 0.000 0.980 247 Q CA 2.247 58.050 55.803 0.000 0.000 0.840 247 Q CB -0.955 27.799 28.738 0.027 0.000 0.898 247 Q HN 0.555 nan 8.270 nan 0.000 0.424 248 G N 0.234 109.058 108.800 0.040 0.000 2.418 248 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 248 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 248 G C 1.441 176.313 174.900 -0.046 0.000 1.158 248 G CA 0.957 46.147 45.100 0.151 0.000 0.771 248 G HN 0.412 nan 8.290 nan 0.000 0.545 249 I N 1.300 121.597 120.570 -0.454 0.000 2.286 249 I HA -0.083 4.088 4.170 0.001 0.000 0.245 249 I C 3.277 179.257 176.117 -0.228 0.000 1.104 249 I CA 0.806 61.724 61.300 -0.636 0.000 1.397 249 I CB -0.184 37.401 38.000 -0.692 0.000 1.072 249 I HN 0.227 nan 8.210 nan 0.000 0.417 250 A N 0.695 123.431 122.820 -0.140 0.000 1.908 250 A HA -0.262 4.059 4.320 0.001 0.000 0.218 250 A C 1.949 179.516 177.584 -0.029 0.000 1.181 250 A CA 2.247 54.243 52.037 -0.067 0.000 0.627 250 A CB -0.620 18.350 19.000 -0.049 0.000 0.818 250 A HN 0.344 nan 8.150 nan 0.000 0.445 251 D N -0.104 120.291 120.400 -0.009 0.000 2.117 251 D HA -0.015 4.625 4.640 0.001 0.000 0.198 251 D C 2.268 178.585 176.300 0.029 0.000 0.982 251 D CA 1.506 55.518 54.000 0.021 0.000 0.828 251 D CB -0.494 40.333 40.800 0.046 0.000 0.967 251 D HN 0.421 nan 8.370 nan 0.000 0.464 252 A N 0.738 123.593 122.820 0.057 0.000 1.902 252 A HA -0.137 4.184 4.320 0.001 0.000 0.217 252 A C 2.369 179.945 177.584 -0.013 0.000 1.181 252 A CA 0.958 53.037 52.037 0.070 0.000 0.623 252 A CB -0.730 18.401 19.000 0.219 0.000 0.818 252 A HN 0.201 nan 8.150 nan 0.000 0.443 253 I N -1.082 119.479 120.570 -0.015 0.000 2.315 253 I HA -0.237 3.933 4.170 0.001 0.000 0.248 253 I C 2.713 178.846 176.117 0.027 0.000 1.117 253 I CA 1.239 62.543 61.300 0.008 0.000 1.404 253 I CB -0.288 37.754 38.000 0.069 0.000 1.071 253 I HN 0.263 nan 8.210 nan 0.000 0.419 254 R N 0.413 120.925 120.500 0.019 0.000 2.115 254 R HA -0.201 4.140 4.340 0.001 0.000 0.230 254 R C 2.194 178.494 176.300 0.001 0.000 1.111 254 R CA 1.292 57.407 56.100 0.024 0.000 0.976 254 R CB -0.220 30.088 30.300 0.013 0.000 0.870 254 R HN 0.258 nan 8.270 nan 0.000 0.445 255 E N 0.989 121.174 120.200 -0.025 0.000 2.047 255 E HA -0.180 4.171 4.350 0.001 0.000 0.191 255 E C 1.511 178.053 176.600 -0.096 0.000 0.987 255 E CA 1.423 57.796 56.400 -0.045 0.000 0.799 255 E CB 0.120 29.797 29.700 -0.039 0.000 0.752 255 E HN 0.157 nan 8.360 nan 0.000 0.449 256 E N -0.910 119.171 120.200 -0.199 0.000 2.230 256 E HA -0.016 4.335 4.350 0.001 0.000 0.192 256 E C -0.148 176.185 176.600 -0.446 0.000 0.987 256 E CA 0.458 56.614 56.400 -0.408 0.000 0.841 256 E CB 0.175 29.470 29.700 -0.674 0.000 0.783 256 E HN 0.233 nan 8.360 nan 0.000 0.481 257 F N 1.132 121.067 119.950 -0.025 0.000 2.622 257 F HA 0.335 4.863 4.527 0.001 0.000 0.338 257 F C -2.325 173.453 175.800 -0.035 0.000 1.334 257 F CA -3.478 54.499 58.000 -0.039 0.000 1.179 257 F CB 0.855 39.824 39.000 -0.051 0.000 1.471 257 F HN -0.258 nan 8.300 nan 0.000 0.576 258 P HA 0.143 nan 4.420 nan 0.000 0.268 258 P C -2.004 175.326 177.300 0.049 0.000 1.205 258 P CA -0.665 62.471 63.100 0.059 0.000 0.771 258 P CB 0.173 31.893 31.700 0.032 0.000 0.858 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.104 63.100 0.006 0.000 0.800 259 P CB 0.000 31.699 31.700 -0.001 0.000 0.726