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 2isk_1_E DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.873 176.870 0.005 0.000 1.165 9 L CA 0.000 54.840 54.840 0.001 0.000 0.813 9 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 10 T N -0.640 113.919 114.554 0.008 0.000 2.907 10 T HA 0.833 5.184 4.350 0.002 0.000 0.290 10 T C -0.438 174.271 174.700 0.016 0.000 1.066 10 T CA 0.210 62.318 62.100 0.012 0.000 1.012 10 T CB 1.793 70.671 68.868 0.015 0.000 1.184 10 T HN 1.041 nan 8.240 nan 0.000 0.522 11 A N 1.040 123.871 122.820 0.018 0.000 2.366 11 A HA 0.788 5.110 4.320 0.002 0.000 0.249 11 A C 0.281 177.883 177.584 0.031 0.000 1.084 11 A CA 0.210 52.260 52.037 0.021 0.000 0.794 11 A CB -0.382 18.630 19.000 0.020 0.000 1.034 11 A HN 1.517 nan 8.150 nan 0.000 0.491 12 A N -0.463 122.378 122.820 0.034 0.000 2.566 12 A HA 0.875 5.196 4.320 0.002 0.000 0.290 12 A C -0.181 177.431 177.584 0.047 0.000 1.071 12 A CA 0.087 52.154 52.037 0.050 0.000 0.658 12 A CB 0.725 19.753 19.000 0.047 0.000 1.285 12 A HN 2.548 nan 8.150 nan 0.000 0.427 13 G N -1.365 107.474 108.800 0.066 0.000 2.489 13 G HA2 0.728 4.689 3.960 0.002 0.000 0.305 13 G HA3 0.728 4.689 3.960 0.002 0.000 0.305 13 G C -0.278 174.663 174.900 0.068 0.000 1.311 13 G CA 0.350 45.481 45.100 0.052 0.000 0.813 13 G HN 2.099 nan 8.290 nan 0.000 0.480 14 A N -0.466 122.386 122.820 0.053 0.000 2.445 14 A HA 0.588 4.909 4.320 0.002 0.000 0.242 14 A C 0.028 177.735 177.584 0.205 0.000 1.075 14 A CA -0.120 51.947 52.037 0.050 0.000 0.777 14 A CB -0.146 18.878 19.000 0.040 0.000 1.013 14 A HN 0.569 nan 8.150 nan 0.000 0.493 15 F N 1.029 120.991 119.950 0.020 0.000 2.532 15 F HA 0.217 4.745 4.527 0.002 0.000 0.323 15 F C 1.763 177.578 175.800 0.025 0.000 1.234 15 F CA -0.259 57.752 58.000 0.019 0.000 1.323 15 F CB 0.179 39.189 39.000 0.017 0.000 1.183 15 F HN 0.745 nan 8.300 nan 0.000 0.589 16 S N -0.364 115.451 115.700 0.193 0.000 2.617 16 S HA 0.049 4.520 4.470 0.002 0.000 0.259 16 S C 1.361 176.033 174.600 0.121 0.000 1.301 16 S CA -0.022 58.243 58.200 0.108 0.000 0.984 16 S CB 0.819 64.046 63.200 0.045 0.000 0.954 16 S HN 0.617 nan 8.310 nan 0.000 0.572 17 S N 0.409 116.158 115.700 0.082 0.000 2.370 17 S HA -0.160 4.312 4.470 0.002 0.000 0.226 17 S C 1.362 176.012 174.600 0.083 0.000 1.033 17 S CA 1.727 59.974 58.200 0.078 0.000 1.011 17 S CB -1.007 62.223 63.200 0.049 0.000 0.852 17 S HN 0.752 nan 8.310 nan 0.000 0.457 18 D N 0.813 121.250 120.400 0.062 0.000 2.144 18 D HA -0.048 4.593 4.640 0.002 0.000 0.200 18 D C 2.063 178.405 176.300 0.071 0.000 0.978 18 D CA 0.986 55.018 54.000 0.054 0.000 0.833 18 D CB -0.359 40.457 40.800 0.027 0.000 0.961 18 D HN 0.617 nan 8.370 nan 0.000 0.470 19 E N 0.557 120.801 120.200 0.073 0.000 2.051 19 E HA -0.166 4.186 4.350 0.002 0.000 0.192 19 E C 2.186 178.924 176.600 0.230 0.000 0.991 19 E CA 0.565 57.015 56.400 0.083 0.000 0.799 19 E CB 0.030 29.709 29.700 -0.034 0.000 0.748 19 E HN 0.110 nan 8.360 nan 0.000 0.449 20 R N 0.876 121.540 120.500 0.272 0.000 2.083 20 R HA -0.159 4.182 4.340 0.002 0.000 0.237 20 R C 2.275 178.754 176.300 0.298 0.000 1.137 20 R CA 1.501 57.773 56.100 0.287 0.000 0.951 20 R CB -0.269 30.186 30.300 0.258 0.000 0.851 20 R HN 0.145 nan 8.270 nan 0.000 0.434 21 A N 0.572 123.525 122.820 0.221 0.000 1.940 21 A HA -0.121 4.200 4.320 0.002 0.000 0.219 21 A C 2.359 180.046 177.584 0.171 0.000 1.176 21 A CA 1.736 53.888 52.037 0.192 0.000 0.631 21 A CB -0.825 18.238 19.000 0.105 0.000 0.814 21 A HN 0.576 nan 8.150 nan 0.000 0.446 22 A N -0.629 122.271 122.820 0.133 0.000 1.902 22 A HA 0.018 4.340 4.320 0.002 0.000 0.217 22 A C 2.231 179.871 177.584 0.094 0.000 1.181 22 A CA 1.726 53.821 52.037 0.097 0.000 0.623 22 A CB -0.871 18.171 19.000 0.071 0.000 0.818 22 A HN 0.372 nan 8.150 nan 0.000 0.443 23 V N -1.482 118.490 119.914 0.097 0.000 2.295 23 V HA -0.291 3.830 4.120 0.002 0.000 0.246 23 V C 2.353 178.414 176.094 -0.055 0.000 1.049 23 V CA 2.040 64.342 62.300 0.002 0.000 1.024 23 V CB -1.057 30.725 31.823 -0.070 0.000 0.648 23 V HN 0.683 nan 8.190 nan 0.000 0.447 24 Y N -0.041 120.278 120.300 0.031 0.000 2.274 24 Y HA -0.182 4.369 4.550 0.002 0.000 0.290 24 Y C 2.716 178.620 175.900 0.008 0.000 1.145 24 Y CA 1.798 59.904 58.100 0.010 0.000 1.203 24 Y CB -0.256 38.207 38.460 0.005 0.000 0.984 24 Y HN 0.080 nan 8.280 nan 0.000 0.533 25 R N 0.313 120.908 120.500 0.158 0.000 2.081 25 R HA -0.174 4.167 4.340 0.002 0.000 0.235 25 R C 2.342 178.679 176.300 0.062 0.000 1.131 25 R CA 1.209 57.367 56.100 0.096 0.000 0.960 25 R CB -0.374 29.973 30.300 0.079 0.000 0.856 25 R HN 0.319 nan 8.270 nan 0.000 0.436 26 A N 0.985 123.835 122.820 0.049 0.000 1.898 26 A HA -0.112 4.209 4.320 0.002 0.000 0.216 26 A C 2.145 179.732 177.584 0.005 0.000 1.181 26 A CA 1.187 53.243 52.037 0.031 0.000 0.620 26 A CB -0.444 18.574 19.000 0.029 0.000 0.819 26 A HN 0.336 nan 8.150 nan 0.000 0.442 27 I N -0.257 120.309 120.570 -0.006 0.000 2.226 27 I HA -0.260 3.912 4.170 0.002 0.000 0.245 27 I C 2.281 178.386 176.117 -0.020 0.000 1.100 27 I CA 1.708 62.988 61.300 -0.034 0.000 1.374 27 I CB -0.328 37.647 38.000 -0.043 0.000 1.057 27 I HN 0.457 nan 8.210 nan 0.000 0.413 28 E N -0.397 119.819 120.200 0.027 0.000 2.371 28 E HA -0.095 4.256 4.350 0.002 0.000 0.194 28 E C 1.758 178.365 176.600 0.012 0.000 1.012 28 E CA 1.399 57.814 56.400 0.024 0.000 0.860 28 E CB 0.070 29.802 29.700 0.054 0.000 0.811 28 E HN 0.567 nan 8.360 nan 0.000 0.502 29 T N -0.797 113.767 114.554 0.016 0.000 3.001 29 T HA 0.072 4.423 4.350 0.002 0.000 0.251 29 T C 0.857 175.571 174.700 0.023 0.000 1.040 29 T CA -0.579 61.536 62.100 0.025 0.000 0.985 29 T CB -0.124 68.766 68.868 0.037 0.000 1.011 29 T HN 0.001 nan 8.240 nan 0.000 0.509 30 R N 1.611 122.108 120.500 -0.004 0.000 2.623 30 R HA 0.492 4.834 4.340 0.002 0.000 0.271 30 R C -0.132 176.159 176.300 -0.014 0.000 1.043 30 R CA -0.320 55.781 56.100 0.002 0.000 1.083 30 R CB 0.331 30.587 30.300 -0.072 0.000 0.974 30 R HN 0.055 nan 8.270 nan 0.000 0.436 31 R N 0.960 121.519 120.500 0.099 0.000 2.837 31 R HA 0.226 4.567 4.340 0.002 0.000 0.271 31 R C -1.132 175.369 176.300 0.334 0.000 0.993 31 R CA -0.925 55.253 56.100 0.130 0.000 0.931 31 R CB 1.770 32.149 30.300 0.132 0.000 1.206 31 R HN 0.849 nan 8.270 nan 0.000 0.474 32 D N 2.079 122.677 120.400 0.331 0.000 2.339 32 D HA 0.156 4.797 4.640 0.002 0.000 0.241 32 D C -0.629 175.804 176.300 0.222 0.000 1.183 32 D CA -0.153 54.150 54.000 0.505 0.000 0.859 32 D CB 1.061 42.138 40.800 0.461 0.000 1.067 32 D HN 0.038 nan 8.370 nan 0.000 0.484 33 V N 5.175 125.182 119.914 0.154 0.000 2.509 33 V HA 0.296 4.418 4.120 0.002 0.000 0.284 33 V C 0.988 176.974 176.094 -0.179 0.000 1.047 33 V CA -0.304 61.910 62.300 -0.144 0.000 0.952 33 V CB 1.648 33.181 31.823 -0.482 0.000 0.988 33 V HN 0.583 nan 8.190 nan 0.000 0.469 34 R N 1.575 121.939 120.500 -0.228 0.000 2.428 34 R HA 0.212 4.553 4.340 0.002 0.000 0.193 34 R C 0.831 177.103 176.300 -0.046 0.000 0.852 34 R CA 0.079 56.164 56.100 -0.024 0.000 1.055 34 R CB 0.099 30.402 30.300 0.004 0.000 1.343 34 R HN 0.695 nan 8.270 nan 0.000 0.655 35 D N -0.342 119.980 120.400 -0.130 0.000 2.469 35 D HA 0.070 4.711 4.640 0.002 0.000 0.213 35 D C 0.266 176.524 176.300 -0.070 0.000 1.135 35 D CA 0.289 54.266 54.000 -0.038 0.000 0.834 35 D CB 0.611 41.421 40.800 0.018 0.000 1.009 35 D HN -0.024 nan 8.370 nan 0.000 0.507 36 E N -0.612 119.462 120.200 -0.210 0.000 2.463 36 E HA 0.170 4.521 4.350 0.002 0.000 0.193 36 E C -0.375 176.178 176.600 -0.079 0.000 1.041 36 E CA -0.213 56.111 56.400 -0.126 0.000 0.879 36 E CB -0.148 29.485 29.700 -0.113 0.000 0.997 36 E HN 0.188 nan 8.360 nan 0.000 0.478 37 F N 1.155 121.132 119.950 0.044 0.000 2.608 37 F HA 0.023 4.551 4.527 0.002 0.000 0.380 37 F C 0.946 176.774 175.800 0.047 0.000 1.083 37 F CA -0.016 58.007 58.000 0.038 0.000 1.266 37 F CB 0.006 39.014 39.000 0.013 0.000 1.076 37 F HN -0.081 nan 8.300 nan 0.000 0.574 38 L N 6.099 127.494 121.223 0.287 0.000 2.468 38 L HA 0.252 4.593 4.340 0.002 0.000 0.254 38 L C -1.080 175.897 176.870 0.179 0.000 1.171 38 L CA -1.585 53.376 54.840 0.202 0.000 0.809 38 L CB 0.704 42.891 42.059 0.213 0.000 1.155 38 L HN 0.424 nan 8.230 nan 0.000 0.473 39 P HA -0.003 nan 4.420 nan 0.000 0.251 39 P C -0.498 176.857 177.300 0.091 0.000 1.223 39 P CA 0.284 63.434 63.100 0.083 0.000 0.796 39 P CB 0.268 31.998 31.700 0.051 0.000 1.068 40 E N 2.294 122.587 120.200 0.155 0.000 2.324 40 E HA 0.231 4.582 4.350 0.002 0.000 0.271 40 E C -2.288 174.436 176.600 0.206 0.000 1.028 40 E CA -2.305 54.197 56.400 0.171 0.000 0.890 40 E CB -0.423 29.375 29.700 0.165 0.000 1.004 40 E HN 0.232 nan 8.360 nan 0.000 0.431 41 P HA -0.024 nan 4.420 nan 0.000 0.266 41 P C -0.701 176.671 177.300 0.121 0.000 1.195 41 P CA -0.191 62.946 63.100 0.060 0.000 0.768 41 P CB 0.378 32.094 31.700 0.027 0.000 0.838 42 L N 2.290 123.517 121.223 0.006 0.000 2.367 42 L HA 0.168 4.509 4.340 0.002 0.000 0.275 42 L C 1.023 177.916 176.870 0.039 0.000 1.129 42 L CA 0.478 55.322 54.840 0.007 0.000 0.839 42 L CB -0.008 41.932 42.059 -0.198 0.000 1.133 42 L HN 0.415 nan 8.230 nan 0.000 0.453 43 S N 1.256 117.015 115.700 0.098 0.000 2.576 43 S HA 0.034 4.506 4.470 0.002 0.000 0.272 43 S C 1.053 175.656 174.600 0.005 0.000 1.352 43 S CA -0.299 57.931 58.200 0.049 0.000 1.021 43 S CB 0.676 63.913 63.200 0.061 0.000 0.887 43 S HN 0.655 nan 8.310 nan 0.000 0.542 44 E N 0.829 121.025 120.200 -0.007 0.000 2.077 44 E HA -0.184 4.167 4.350 0.002 0.000 0.193 44 E C 2.029 178.613 176.600 -0.028 0.000 0.989 44 E CA 1.838 58.222 56.400 -0.025 0.000 0.800 44 E CB -0.273 29.414 29.700 -0.021 0.000 0.746 44 E HN 0.902 nan 8.360 nan 0.000 0.452 45 E N -0.193 120.000 120.200 -0.012 0.000 2.077 45 E HA -0.215 4.136 4.350 0.002 0.000 0.193 45 E C 2.071 178.662 176.600 -0.014 0.000 0.989 45 E CA 1.172 57.565 56.400 -0.011 0.000 0.800 45 E CB -0.222 29.478 29.700 0.000 0.000 0.746 45 E HN 0.304 nan 8.360 nan 0.000 0.452 46 L N 1.231 122.454 121.223 -0.001 0.000 2.027 46 L HA -0.089 4.252 4.340 0.002 0.000 0.206 46 L C 2.242 179.078 176.870 -0.057 0.000 1.074 46 L CA 1.570 56.408 54.840 -0.003 0.000 0.745 46 L CB -0.469 41.618 42.059 0.047 0.000 0.898 46 L HN 0.248 nan 8.230 nan 0.000 0.433 47 I N -0.057 120.465 120.570 -0.079 0.000 2.208 47 I HA -0.329 3.842 4.170 0.002 0.000 0.245 47 I C 2.605 178.636 176.117 -0.143 0.000 1.097 47 I CA 1.258 62.479 61.300 -0.130 0.000 1.363 47 I CB -0.673 37.250 38.000 -0.128 0.000 1.051 47 I HN 0.412 nan 8.210 nan 0.000 0.413 48 A N 0.765 123.523 122.820 -0.102 0.000 1.902 48 A HA -0.210 4.111 4.320 0.002 0.000 0.217 48 A C 2.402 179.928 177.584 -0.097 0.000 1.181 48 A CA 1.475 53.453 52.037 -0.099 0.000 0.623 48 A CB -0.551 18.413 19.000 -0.059 0.000 0.818 48 A HN 0.324 nan 8.150 nan 0.000 0.443 49 R N -0.646 119.810 120.500 -0.073 0.000 2.096 49 R HA -0.026 4.316 4.340 0.002 0.000 0.235 49 R C 2.031 178.277 176.300 -0.089 0.000 1.127 49 R CA 1.365 57.429 56.100 -0.059 0.000 0.968 49 R CB -0.479 29.802 30.300 -0.032 0.000 0.861 49 R HN 0.530 nan 8.270 nan 0.000 0.440 50 L N 0.470 121.618 121.223 -0.126 0.000 2.056 50 L HA -0.140 4.201 4.340 0.002 0.000 0.207 50 L C 2.320 179.035 176.870 -0.257 0.000 1.078 50 L CA 1.064 55.806 54.840 -0.163 0.000 0.749 50 L CB -0.377 41.574 42.059 -0.180 0.000 0.901 50 L HN 0.182 nan 8.230 nan 0.000 0.433 51 L N -0.477 120.541 121.223 -0.341 0.000 2.217 51 L HA -0.062 4.279 4.340 0.002 0.000 0.211 51 L C 2.614 179.288 176.870 -0.327 0.000 1.107 51 L CA 1.039 55.545 54.840 -0.556 0.000 0.783 51 L CB -0.994 40.699 42.059 -0.610 0.000 0.919 51 L HN 0.302 nan 8.230 nan 0.000 0.442 52 G N -0.297 108.407 108.800 -0.161 0.000 2.422 52 G HA2 -0.163 3.798 3.960 0.002 0.000 0.218 52 G HA3 -0.163 3.798 3.960 0.002 0.000 0.218 52 G C 1.782 176.676 174.900 -0.010 0.000 1.140 52 G CA 0.739 45.823 45.100 -0.026 0.000 0.775 52 G HN 0.436 nan 8.290 nan 0.000 0.545 53 A N 1.202 123.981 122.820 -0.069 0.000 1.898 53 A HA 0.349 4.670 4.320 0.002 0.000 0.216 53 A C 2.793 180.325 177.584 -0.086 0.000 1.181 53 A CA 2.043 54.049 52.037 -0.052 0.000 0.620 53 A CB -0.732 18.236 19.000 -0.053 0.000 0.819 53 A HN 0.681 nan 8.150 nan 0.000 0.442 54 A N -1.154 121.562 122.820 -0.174 0.000 1.933 54 A HA -0.178 4.143 4.320 0.002 0.000 0.218 54 A C 2.033 179.406 177.584 -0.351 0.000 1.175 54 A CA 2.021 53.901 52.037 -0.261 0.000 0.628 54 A CB -0.832 17.971 19.000 -0.329 0.000 0.814 54 A HN 0.679 nan 8.150 nan 0.000 0.444 55 H N 0.066 118.971 119.070 -0.276 0.000 2.521 55 H HA 0.036 4.593 4.556 0.002 0.000 0.286 55 H C 1.557 176.987 175.328 0.171 0.000 1.034 55 H CA 1.493 57.533 56.048 -0.013 0.000 1.278 55 H CB -0.037 29.831 29.762 0.176 0.000 1.386 55 H HN 0.529 nan 8.280 nan 0.000 0.567 56 Q N -0.084 119.744 119.800 0.047 0.000 2.322 56 Q HA 0.254 4.595 4.340 0.002 0.000 0.203 56 Q C 0.375 176.424 176.000 0.082 0.000 0.923 56 Q CA 0.182 56.022 55.803 0.061 0.000 0.949 56 Q CB 0.535 29.303 28.738 0.050 0.000 1.039 56 Q HN 0.400 nan 8.270 nan 0.000 0.496 57 A N 3.051 125.888 122.820 0.029 0.000 2.366 57 A HA 0.360 4.682 4.320 0.002 0.000 0.249 57 A C -1.985 175.777 177.584 0.298 0.000 1.084 57 A CA -1.017 51.061 52.037 0.068 0.000 0.794 57 A CB -0.130 18.797 19.000 -0.122 0.000 1.034 57 A HN 0.009 nan 8.150 nan 0.000 0.491 58 P HA 0.351 nan 4.420 nan 0.000 0.274 58 P C -0.676 176.875 177.300 0.417 0.000 1.256 58 P CA -0.118 63.156 63.100 0.290 0.000 0.795 58 P CB 1.146 32.953 31.700 0.178 0.000 1.038 59 S N -0.882 115.029 115.700 0.351 0.000 2.562 59 S HA 0.183 4.654 4.470 0.002 0.000 0.274 59 S C -0.550 174.164 174.600 0.190 0.000 1.160 59 S CA -0.947 57.416 58.200 0.273 0.000 0.933 59 S CB 0.838 64.100 63.200 0.103 0.000 1.100 59 S HN 0.369 nan 8.310 nan 0.000 0.468 60 V N 3.779 123.780 119.914 0.145 0.000 2.681 60 V HA 0.365 4.486 4.120 0.002 0.000 0.306 60 V C 1.618 177.768 176.094 0.094 0.000 1.077 60 V CA 2.185 64.553 62.300 0.113 0.000 1.224 60 V CB -0.183 31.695 31.823 0.092 0.000 0.879 60 V HN 2.409 nan 8.190 nan 0.000 0.494 61 G N 6.118 114.980 108.800 0.104 0.000 2.269 61 G HA2 -0.325 3.636 3.960 0.002 0.000 0.277 61 G HA3 -0.325 3.636 3.960 0.002 0.000 0.277 61 G C 0.436 175.444 174.900 0.179 0.000 1.008 61 G CA 0.620 45.784 45.100 0.107 0.000 0.774 61 G HN 2.125 nan 8.290 nan 0.000 0.511 62 F N -2.183 117.758 119.950 -0.014 0.000 3.090 62 F HA -0.275 4.253 4.527 0.002 0.000 0.282 62 F C 1.557 177.304 175.800 -0.089 0.000 0.923 62 F CA 1.346 59.325 58.000 -0.035 0.000 0.977 62 F CB -1.413 37.577 39.000 -0.016 0.000 0.954 62 F HN 0.463 nan 8.300 nan 0.000 0.695 63 M N 0.501 120.045 119.600 -0.094 0.000 2.175 63 M HA -0.160 4.321 4.480 0.002 0.000 0.264 63 M C 1.100 177.126 176.300 -0.456 0.000 1.063 63 M CA 2.460 57.624 55.300 -0.227 0.000 1.119 63 M CB -0.130 32.380 32.600 -0.150 0.000 1.377 63 M HN 0.443 nan 8.290 nan 0.000 0.415 64 Q N -0.145 119.256 119.800 -0.666 0.000 2.453 64 Q HA -0.169 4.172 4.340 0.002 0.000 0.330 64 Q C -1.883 173.450 176.000 -1.111 0.000 1.417 64 Q CA 0.232 55.283 55.803 -1.254 0.000 0.902 64 Q CB -1.502 26.719 28.738 -0.861 0.000 1.154 64 Q HN 0.473 nan 8.270 nan 0.000 0.395 65 P HA -0.131 nan 4.420 nan 0.000 0.237 65 P C -0.054 177.054 177.300 -0.319 0.000 1.178 65 P CA 0.792 63.636 63.100 -0.427 0.000 0.766 65 P CB -0.098 31.472 31.700 -0.216 0.000 0.876 66 W N 0.871 122.095 121.300 -0.127 0.000 2.161 66 W HA 0.544 5.205 4.660 0.002 0.000 0.344 66 W C -0.112 176.149 176.519 -0.429 0.000 1.262 66 W CA -0.642 56.513 57.345 -0.317 0.000 1.270 66 W CB -0.352 28.858 29.460 -0.418 0.000 1.126 66 W HN -0.256 nan 8.180 nan 0.000 0.598 67 N N 0.643 119.127 118.700 -0.359 0.000 2.331 67 N HA 0.423 5.164 4.740 0.002 0.000 0.280 67 N C -2.179 172.956 175.510 -0.625 0.000 1.155 67 N CA -0.706 52.136 53.050 -0.348 0.000 0.822 67 N CB 2.073 40.462 38.487 -0.164 0.000 1.619 67 N HN 0.318 nan 8.380 nan 0.000 0.476 68 F N 0.741 120.673 119.950 -0.029 0.000 2.460 68 F HA 0.380 4.908 4.527 0.002 0.000 0.341 68 F C 0.178 175.903 175.800 -0.125 0.000 1.130 68 F CA -0.794 57.142 58.000 -0.106 0.000 0.962 68 F CB 1.547 40.471 39.000 -0.126 0.000 1.171 68 F HN -0.027 nan 8.300 nan 0.000 0.436 69 V N 5.299 125.194 119.914 -0.030 0.000 2.318 69 V HA 0.288 4.409 4.120 0.002 0.000 0.271 69 V C 0.098 176.112 176.094 -0.132 0.000 1.030 69 V CA -0.669 61.585 62.300 -0.077 0.000 0.844 69 V CB 0.964 32.723 31.823 -0.107 0.000 1.015 69 V HN 0.553 nan 8.190 nan 0.000 0.460 70 L N 5.739 126.904 121.223 -0.097 0.000 2.360 70 L HA 0.425 4.766 4.340 0.002 0.000 0.276 70 L C -0.316 176.482 176.870 -0.121 0.000 1.121 70 L CA -0.234 54.527 54.840 -0.131 0.000 0.845 70 L CB 1.049 43.046 42.059 -0.102 0.000 1.143 70 L HN 0.334 nan 8.230 nan 0.000 0.452 71 V N 5.123 124.946 119.914 -0.152 0.000 2.378 71 V HA 0.376 4.497 4.120 0.002 0.000 0.288 71 V C 0.523 176.581 176.094 -0.059 0.000 1.016 71 V CA -0.402 61.851 62.300 -0.078 0.000 0.840 71 V CB 1.498 33.296 31.823 -0.041 0.000 0.994 71 V HN 0.778 nan 8.190 nan 0.000 0.431 72 R N 1.681 122.160 120.500 -0.035 0.000 2.513 72 R HA 0.244 4.585 4.340 0.002 0.000 0.245 72 R C 0.226 176.517 176.300 -0.015 0.000 0.908 72 R CA -0.290 55.788 56.100 -0.036 0.000 1.023 72 R CB 0.784 31.057 30.300 -0.045 0.000 1.338 72 R HN 0.652 nan 8.270 nan 0.000 0.575 73 Q N 1.425 121.225 119.800 -0.000 0.000 2.352 73 Q HA 0.014 4.355 4.340 0.002 0.000 0.260 73 Q C -0.001 176.007 176.000 0.013 0.000 0.976 73 Q CA -0.113 55.693 55.803 0.005 0.000 0.881 73 Q CB 0.940 29.684 28.738 0.010 0.000 1.235 73 Q HN 0.051 nan 8.270 nan 0.000 0.419 74 D N 2.177 122.579 120.400 0.004 0.000 2.092 74 D HA -0.205 4.436 4.640 0.002 0.000 0.193 74 D C 1.506 177.816 176.300 0.016 0.000 0.994 74 D CA 1.426 55.427 54.000 0.001 0.000 0.828 74 D CB 0.200 40.995 40.800 -0.009 0.000 0.963 74 D HN 0.609 nan 8.370 nan 0.000 0.450 75 E N 0.195 120.407 120.200 0.019 0.000 2.049 75 E HA -0.167 4.184 4.350 0.002 0.000 0.198 75 E C 2.003 178.628 176.600 0.042 0.000 1.007 75 E CA 1.949 58.366 56.400 0.028 0.000 0.809 75 E CB -0.226 29.488 29.700 0.022 0.000 0.749 75 E HN 0.146 nan 8.360 nan 0.000 0.450 76 T N 0.345 114.927 114.554 0.046 0.000 2.708 76 T HA -0.129 4.222 4.350 0.002 0.000 0.266 76 T C 1.826 176.578 174.700 0.087 0.000 1.037 76 T CA 1.435 63.575 62.100 0.067 0.000 1.146 76 T CB -0.229 68.688 68.868 0.082 0.000 0.865 76 T HN 0.173 nan 8.240 nan 0.000 0.435 77 R N 0.927 121.482 120.500 0.091 0.000 2.096 77 R HA -0.072 4.269 4.340 0.002 0.000 0.235 77 R C 2.500 178.861 176.300 0.103 0.000 1.127 77 R CA 1.340 57.502 56.100 0.103 0.000 0.968 77 R CB -0.236 30.106 30.300 0.070 0.000 0.861 77 R HN 0.569 nan 8.270 nan 0.000 0.440 78 E N 0.679 120.936 120.200 0.095 0.000 2.072 78 E HA -0.149 4.202 4.350 0.002 0.000 0.191 78 E C 1.917 178.639 176.600 0.203 0.000 0.985 78 E CA 1.091 57.591 56.400 0.166 0.000 0.801 78 E CB 0.082 29.843 29.700 0.101 0.000 0.750 78 E HN 0.276 nan 8.360 nan 0.000 0.452 79 K N 0.447 120.906 120.400 0.100 0.000 2.032 79 K HA -0.140 4.181 4.320 0.002 0.000 0.209 79 K C 2.198 178.795 176.600 -0.004 0.000 1.048 79 K CA 1.364 57.681 56.287 0.050 0.000 0.927 79 K CB -0.191 32.321 32.500 0.019 0.000 0.712 79 K HN -0.019 nan 8.250 nan 0.000 0.441 80 V N 0.300 120.176 119.914 -0.063 0.000 2.295 80 V HA -0.232 3.889 4.120 0.002 0.000 0.246 80 V C 1.954 177.974 176.094 -0.125 0.000 1.049 80 V CA 1.749 63.895 62.300 -0.257 0.000 1.024 80 V CB -0.577 30.888 31.823 -0.596 0.000 0.648 80 V HN 0.497 nan 8.190 nan 0.000 0.447 81 W N 0.942 122.162 121.300 -0.133 0.000 2.325 81 W HA -0.242 4.418 4.660 0.001 0.000 0.299 81 W C 2.415 178.988 176.519 0.089 0.000 1.215 81 W CA 2.060 59.392 57.345 -0.021 0.000 1.244 81 W CB -0.242 29.207 29.460 -0.018 0.000 1.140 81 W HN 0.264 nan 8.180 nan 0.000 0.523 82 Q N -0.339 119.419 119.800 -0.071 0.000 2.079 82 Q HA -0.139 4.202 4.340 0.002 0.000 0.200 82 Q C 2.489 178.360 176.000 -0.216 0.000 0.974 82 Q CA 1.740 57.393 55.803 -0.249 0.000 0.840 82 Q CB -0.676 28.040 28.738 -0.036 0.000 0.898 82 Q HN 0.346 nan 8.270 nan 0.000 0.430 83 A N 0.447 123.196 122.820 -0.119 0.000 1.972 83 A HA -0.199 4.122 4.320 0.002 0.000 0.219 83 A C 1.823 179.388 177.584 -0.032 0.000 1.169 83 A CA 1.130 53.124 52.037 -0.072 0.000 0.635 83 A CB -0.696 18.251 19.000 -0.088 0.000 0.810 83 A HN 0.494 nan 8.150 nan 0.000 0.446 84 F N 0.421 120.258 119.950 -0.187 0.000 2.113 84 F HA -0.155 4.373 4.527 0.002 0.000 0.297 84 F C 2.440 178.120 175.800 -0.201 0.000 1.103 84 F CA 1.950 59.869 58.000 -0.135 0.000 1.248 84 F CB -0.230 38.669 39.000 -0.168 0.000 0.999 84 F HN 0.178 nan 8.300 nan 0.000 0.475 85 Q N 0.930 120.444 119.800 -0.477 0.000 2.030 85 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 85 Q C 2.367 178.135 176.000 -0.385 0.000 0.986 85 Q CA 1.998 57.482 55.803 -0.532 0.000 0.843 85 Q CB -0.622 27.747 28.738 -0.616 0.000 0.904 85 Q HN 0.515 nan 8.270 nan 0.000 0.420 86 R N 0.347 120.684 120.500 -0.272 0.000 2.112 86 R HA -0.176 4.165 4.340 0.002 0.000 0.242 86 R C 2.305 178.527 176.300 -0.130 0.000 1.137 86 R CA 1.601 57.604 56.100 -0.162 0.000 0.944 86 R CB -0.623 29.612 30.300 -0.110 0.000 0.857 86 R HN 0.264 nan 8.270 nan 0.000 0.435 87 A N 1.301 124.048 122.820 -0.122 0.000 1.902 87 A HA -0.218 4.103 4.320 0.002 0.000 0.217 87 A C 1.958 179.420 177.584 -0.204 0.000 1.181 87 A CA 1.755 53.746 52.037 -0.077 0.000 0.623 87 A CB -0.666 18.310 19.000 -0.040 0.000 0.818 87 A HN 0.326 nan 8.150 nan 0.000 0.443 88 N N 0.073 118.510 118.700 -0.440 0.000 2.205 88 N HA -0.184 4.557 4.740 0.002 0.000 0.186 88 N C 1.393 176.834 175.510 -0.114 0.000 1.015 88 N CA 1.741 54.573 53.050 -0.363 0.000 0.862 88 N CB -0.323 37.703 38.487 -0.769 0.000 0.986 88 N HN 0.526 nan 8.380 nan 0.000 0.429 89 D N -0.123 120.198 120.400 -0.132 0.000 2.178 89 D HA -0.098 4.543 4.640 0.002 0.000 0.202 89 D C 1.558 177.828 176.300 -0.050 0.000 0.974 89 D CA 1.055 55.022 54.000 -0.055 0.000 0.841 89 D CB -0.001 40.763 40.800 -0.061 0.000 0.953 89 D HN 0.379 nan 8.370 nan 0.000 0.478 90 E N -0.192 119.972 120.200 -0.061 0.000 2.072 90 E HA -0.138 4.213 4.350 0.002 0.000 0.191 90 E C 2.133 178.682 176.600 -0.085 0.000 0.985 90 E CA 0.904 57.274 56.400 -0.050 0.000 0.801 90 E CB -0.142 29.554 29.700 -0.007 0.000 0.750 90 E HN 0.362 nan 8.360 nan 0.000 0.452 91 A N 1.583 124.345 122.820 -0.097 0.000 1.877 91 A HA -0.137 4.184 4.320 0.002 0.000 0.216 91 A C 2.418 179.843 177.584 -0.265 0.000 1.186 91 A CA 1.720 53.672 52.037 -0.142 0.000 0.620 91 A CB -0.714 18.265 19.000 -0.034 0.000 0.822 91 A HN 0.297 nan 8.150 nan 0.000 0.443 92 A N -0.324 122.343 122.820 -0.256 0.000 1.883 92 A HA -0.193 4.128 4.320 0.002 0.000 0.217 92 A C 1.810 179.370 177.584 -0.040 0.000 1.186 92 A CA 1.764 53.669 52.037 -0.221 0.000 0.624 92 A CB -0.513 18.512 19.000 0.042 0.000 0.822 92 A HN 0.456 nan 8.150 nan 0.000 0.444 93 E N -0.488 119.680 120.200 -0.054 0.000 2.463 93 E HA -0.102 4.249 4.350 0.002 0.000 0.201 93 E C 1.543 178.086 176.600 -0.096 0.000 1.045 93 E CA 0.702 57.075 56.400 -0.044 0.000 0.872 93 E CB -0.305 29.368 29.700 -0.044 0.000 0.797 93 E HN 0.739 nan 8.360 nan 0.000 0.538 94 M N -0.555 118.927 119.600 -0.198 0.000 2.561 94 M HA 0.079 4.560 4.480 0.002 0.000 0.238 94 M C -0.151 175.804 176.300 -0.574 0.000 1.131 94 M CA 0.370 55.442 55.300 -0.380 0.000 1.046 94 M CB 0.228 32.529 32.600 -0.497 0.000 1.532 94 M HN -0.128 nan 8.290 nan 0.000 0.497 95 F N -1.472 118.418 119.950 -0.099 0.000 2.594 95 F HA 0.520 5.048 4.527 0.001 0.000 0.335 95 F C 0.331 176.120 175.800 -0.017 0.000 1.058 95 F CA -0.819 57.157 58.000 -0.040 0.000 0.981 95 F CB 1.633 40.629 39.000 -0.008 0.000 1.289 95 F HN -0.318 nan 8.300 nan 0.000 0.490 96 S N -0.700 115.130 115.700 0.216 0.000 2.627 96 S HA 0.664 5.135 4.470 0.002 0.000 0.283 96 S C 0.269 174.937 174.600 0.113 0.000 1.127 96 S CA -0.382 57.889 58.200 0.119 0.000 0.863 96 S CB 1.572 64.810 63.200 0.063 0.000 1.121 96 S HN 1.182 nan 8.310 nan 0.000 0.479 97 G N 2.167 111.014 108.800 0.078 0.000 2.684 97 G HA2 -0.384 3.578 3.960 0.002 0.000 0.342 97 G HA3 -0.384 3.578 3.960 0.002 0.000 0.342 97 G C 0.990 175.935 174.900 0.074 0.000 1.316 97 G CA 1.129 46.268 45.100 0.064 0.000 0.994 97 G HN 0.719 nan 8.290 nan 0.000 0.541 98 E N 0.362 120.597 120.200 0.057 0.000 2.048 98 E HA -0.239 4.112 4.350 0.002 0.000 0.202 98 E C 2.778 179.422 176.600 0.073 0.000 1.021 98 E CA 2.119 58.551 56.400 0.052 0.000 0.825 98 E CB -0.286 29.430 29.700 0.026 0.000 0.756 98 E HN 0.453 nan 8.360 nan 0.000 0.454 99 R N 0.425 120.966 120.500 0.068 0.000 2.082 99 R HA -0.163 4.178 4.340 0.002 0.000 0.234 99 R C 2.476 178.879 176.300 0.172 0.000 1.136 99 R CA 1.681 57.828 56.100 0.077 0.000 0.935 99 R CB -1.228 29.093 30.300 0.035 0.000 0.842 99 R HN 0.462 nan 8.270 nan 0.000 0.430 100 Q N 0.058 119.976 119.800 0.196 0.000 2.152 100 Q HA -0.168 4.174 4.340 0.002 0.000 0.206 100 Q C 1.859 177.974 176.000 0.192 0.000 0.985 100 Q CA 1.976 57.908 55.803 0.215 0.000 0.863 100 Q CB -0.043 28.811 28.738 0.193 0.000 0.904 100 Q HN 0.383 nan 8.270 nan 0.000 0.422 101 A N 1.004 123.912 122.820 0.147 0.000 1.873 101 A HA -0.209 4.112 4.320 0.002 0.000 0.215 101 A C 2.011 179.672 177.584 0.128 0.000 1.186 101 A CA 1.664 53.773 52.037 0.119 0.000 0.616 101 A CB -0.521 18.532 19.000 0.088 0.000 0.823 101 A HN 0.365 nan 8.150 nan 0.000 0.442 102 K N -1.799 118.695 120.400 0.157 0.000 2.057 102 K HA -0.189 4.132 4.320 0.002 0.000 0.206 102 K C 1.945 178.630 176.600 0.141 0.000 1.050 102 K CA 1.602 57.991 56.287 0.171 0.000 0.935 102 K CB -0.404 32.240 32.500 0.240 0.000 0.715 102 K HN 0.514 nan 8.250 nan 0.000 0.439 103 Y N 1.370 121.709 120.300 0.066 0.000 2.151 103 Y HA -0.265 4.286 4.550 0.001 0.000 0.284 103 Y C 2.272 178.085 175.900 -0.146 0.000 1.166 103 Y CA 1.917 59.878 58.100 -0.232 0.000 1.163 103 Y CB -0.043 38.221 38.460 -0.327 0.000 0.974 103 Y HN 0.009 nan 8.280 nan 0.000 0.511 104 R N -0.078 120.512 120.500 0.150 0.000 2.189 104 R HA -0.100 4.242 4.340 0.002 0.000 0.218 104 R C 2.214 178.520 176.300 0.010 0.000 1.074 104 R CA 1.195 57.359 56.100 0.107 0.000 0.991 104 R CB -0.245 30.145 30.300 0.149 0.000 0.883 104 R HN 0.514 nan 8.270 nan 0.000 0.457 105 S N -0.511 115.183 115.700 -0.010 0.000 2.528 105 S HA 0.098 4.569 4.470 0.002 0.000 0.219 105 S C 0.802 175.366 174.600 -0.060 0.000 0.985 105 S CA -0.204 57.990 58.200 -0.009 0.000 0.914 105 S CB -0.014 63.196 63.200 0.018 0.000 0.776 105 S HN 0.101 nan 8.310 nan 0.000 0.526 106 L N 1.907 123.031 121.223 -0.165 0.000 2.397 106 L HA 0.391 4.733 4.340 0.002 0.000 0.271 106 L C 0.406 177.181 176.870 -0.159 0.000 1.148 106 L CA -0.363 54.344 54.840 -0.221 0.000 0.825 106 L CB 0.626 42.421 42.059 -0.441 0.000 1.117 106 L HN 0.127 nan 8.230 nan 0.000 0.456 107 K N 3.326 123.662 120.400 -0.107 0.000 2.234 107 K HA 0.401 4.722 4.320 0.002 0.000 0.277 107 K C -0.183 176.371 176.600 -0.076 0.000 1.038 107 K CA -0.433 55.828 56.287 -0.043 0.000 0.888 107 K CB 0.759 33.254 32.500 -0.008 0.000 1.091 107 K HN 0.589 nan 8.250 nan 0.000 0.467 108 L N 4.249 125.448 121.223 -0.040 0.000 3.110 108 L HA 0.231 4.572 4.340 0.002 0.000 0.266 108 L C -0.960 175.828 176.870 -0.137 0.000 1.257 108 L CA -0.442 54.371 54.840 -0.045 0.000 1.038 108 L CB -0.047 42.045 42.059 0.054 0.000 1.395 108 L HN 0.673 nan 8.230 nan 0.000 0.566 109 E N -1.727 118.374 120.200 -0.165 0.000 2.381 109 E HA 0.439 4.790 4.350 0.002 0.000 0.281 109 E C -0.387 176.208 176.600 -0.009 0.000 1.151 109 E CA -0.461 55.831 56.400 -0.181 0.000 0.904 109 E CB 0.342 29.643 29.700 -0.666 0.000 1.234 109 E HN -0.051 nan 8.360 nan 0.000 0.427 110 G N 0.774 109.654 108.800 0.132 0.000 4.683 110 G HA2 0.314 4.275 3.960 0.002 0.000 0.273 110 G HA3 0.314 4.275 3.960 0.002 0.000 0.273 110 G C 0.500 175.438 174.900 0.064 0.000 1.065 110 G CA -0.298 44.939 45.100 0.230 0.000 0.837 110 G HN 0.493 nan 8.290 nan 0.000 0.526 111 I N -0.179 120.413 120.570 0.037 0.000 2.194 111 I HA -0.251 3.920 4.170 0.002 0.000 0.246 111 I C 2.810 178.925 176.117 -0.004 0.000 1.093 111 I CA 1.234 62.562 61.300 0.047 0.000 1.355 111 I CB 0.017 38.058 38.000 0.067 0.000 1.046 111 I HN 0.161 nan 8.210 nan 0.000 0.413 112 R N 0.096 120.553 120.500 -0.071 0.000 2.210 112 R HA -0.026 4.315 4.340 0.002 0.000 0.203 112 R C 2.228 178.467 176.300 -0.101 0.000 1.010 112 R CA 0.452 56.471 56.100 -0.135 0.000 1.008 112 R CB -0.020 30.087 30.300 -0.322 0.000 0.923 112 R HN 0.268 nan 8.270 nan 0.000 0.469 113 K N 1.070 121.435 120.400 -0.058 0.000 2.044 113 K HA 0.098 4.419 4.320 0.002 0.000 0.204 113 K C 0.354 176.918 176.600 -0.060 0.000 1.049 113 K CA 0.636 56.925 56.287 0.003 0.000 0.945 113 K CB 0.161 32.748 32.500 0.146 0.000 0.724 113 K HN 0.064 nan 8.250 nan 0.000 0.440 114 A N 2.583 125.242 122.820 -0.269 0.000 2.484 114 A HA 0.118 4.440 4.320 0.002 0.000 0.268 114 A C -1.796 175.618 177.584 -0.283 0.000 1.114 114 A CA -1.142 50.568 52.037 -0.546 0.000 0.780 114 A CB 0.094 18.398 19.000 -1.161 0.000 1.061 114 A HN 0.250 nan 8.150 nan 0.000 0.505 115 P HA -0.039 nan 4.420 nan 0.000 0.228 115 P C -0.032 177.181 177.300 -0.144 0.000 1.151 115 P CA 0.829 63.856 63.100 -0.122 0.000 0.770 115 P CB 0.004 31.664 31.700 -0.067 0.000 0.786 116 L N -1.386 119.705 121.223 -0.220 0.000 2.422 116 L HA 0.590 4.932 4.340 0.002 0.000 0.264 116 L C -1.087 175.635 176.870 -0.247 0.000 0.984 116 L CA -0.622 54.091 54.840 -0.212 0.000 0.819 116 L CB 2.508 44.430 42.059 -0.229 0.000 1.330 116 L HN -0.398 nan 8.230 nan 0.000 0.410 117 S N 4.483 120.049 115.700 -0.224 0.000 2.536 117 S HA 0.773 5.244 4.470 0.002 0.000 0.287 117 S C -0.993 173.307 174.600 -0.500 0.000 1.101 117 S CA -0.422 57.580 58.200 -0.330 0.000 0.950 117 S CB 1.452 64.598 63.200 -0.090 0.000 1.056 117 S HN 0.502 nan 8.310 nan 0.000 0.481 118 I N 1.775 121.949 120.570 -0.659 0.000 2.447 118 I HA 0.360 4.531 4.170 0.002 0.000 0.287 118 I C -0.514 175.144 176.117 -0.765 0.000 1.023 118 I CA -0.577 60.393 61.300 -0.551 0.000 1.083 118 I CB 1.628 39.429 38.000 -0.332 0.000 1.245 118 I HN 0.565 nan 8.210 nan 0.000 0.434 119 C N 8.075 126.963 119.300 -0.687 0.000 2.225 119 C HA 0.532 4.994 4.460 0.002 0.000 0.328 119 C C 0.254 175.071 174.990 -0.287 0.000 1.187 119 C CA -0.311 58.365 59.018 -0.570 0.000 1.665 119 C CB -0.473 27.002 27.740 -0.442 0.000 2.253 119 C HN 0.541 nan 8.230 nan 0.000 0.497 120 V N 7.731 127.494 119.914 -0.253 0.000 2.406 120 V HA 0.443 4.564 4.120 0.002 0.000 0.272 120 V C 0.882 176.883 176.094 -0.155 0.000 1.043 120 V CA 0.059 62.224 62.300 -0.225 0.000 0.915 120 V CB 1.202 32.900 31.823 -0.209 0.000 0.988 120 V HN 0.978 nan 8.190 nan 0.000 0.466 121 T N 1.326 115.775 114.554 -0.175 0.000 2.949 121 T HA 0.583 4.934 4.350 0.002 0.000 0.287 121 T C -0.493 174.171 174.700 -0.059 0.000 1.034 121 T CA -0.795 61.252 62.100 -0.089 0.000 1.018 121 T CB 1.839 70.649 68.868 -0.097 0.000 1.135 121 T HN 0.687 nan 8.240 nan 0.000 0.532 122 C N 2.474 121.762 119.300 -0.021 0.000 2.383 122 C HA 0.514 4.975 4.460 0.002 0.000 0.330 122 C C -0.548 174.427 174.990 -0.025 0.000 1.168 122 C CA -0.695 58.318 59.018 -0.008 0.000 1.374 122 C CB -0.299 27.463 27.740 0.036 0.000 2.014 122 C HN 0.995 nan 8.230 nan 0.000 0.439 123 D N 4.461 124.837 120.400 -0.040 0.000 2.374 123 D HA 0.190 4.831 4.640 0.002 0.000 0.240 123 D C 1.333 177.646 176.300 0.022 0.000 1.229 123 D CA -0.125 53.882 54.000 0.011 0.000 0.895 123 D CB 0.821 41.638 40.800 0.027 0.000 1.046 123 D HN 0.564 nan 8.370 nan 0.000 0.498 124 R N 1.945 122.471 120.500 0.044 0.000 2.193 124 R HA -0.070 4.271 4.340 0.002 0.000 0.229 124 R C 1.590 177.900 176.300 0.017 0.000 1.110 124 R CA 1.043 57.158 56.100 0.024 0.000 0.988 124 R CB -1.128 29.190 30.300 0.029 0.000 0.871 124 R HN 0.510 nan 8.270 nan 0.000 0.458 125 T N -2.687 111.893 114.554 0.044 0.000 3.105 125 T HA 0.195 4.547 4.350 0.002 0.000 0.253 125 T C 0.776 175.442 174.700 -0.056 0.000 1.047 125 T CA -0.508 61.578 62.100 -0.023 0.000 0.944 125 T CB 0.377 69.199 68.868 -0.077 0.000 1.016 125 T HN 0.028 nan 8.240 nan 0.000 0.544 126 R N 0.465 120.937 120.500 -0.046 0.000 2.539 126 R HA 0.491 4.832 4.340 0.002 0.000 0.275 126 R C 1.160 177.409 176.300 -0.085 0.000 1.077 126 R CA 1.050 57.103 56.100 -0.079 0.000 1.097 126 R CB -0.014 30.225 30.300 -0.102 0.000 1.018 126 R HN 0.374 nan 8.270 nan 0.000 0.483 127 G N 1.256 110.003 108.800 -0.088 0.000 2.179 127 G HA2 -0.075 3.886 3.960 0.002 0.000 0.220 127 G HA3 -0.075 3.886 3.960 0.002 0.000 0.220 127 G C 0.469 175.337 174.900 -0.052 0.000 0.990 127 G CA -0.218 44.837 45.100 -0.074 0.000 0.646 127 G HN 1.442 nan 8.290 nan 0.000 0.517 128 G N -0.949 107.819 108.800 -0.054 0.000 2.698 128 G HA2 0.315 4.276 3.960 0.002 0.000 0.225 128 G HA3 0.315 4.276 3.960 0.002 0.000 0.225 128 G C 1.201 176.077 174.900 -0.040 0.000 1.345 128 G CA 1.223 46.297 45.100 -0.044 0.000 0.871 128 G HN 1.866 nan 8.290 nan 0.000 0.540 129 A N -1.209 121.591 122.820 -0.033 0.000 1.908 129 A HA 0.370 4.691 4.320 0.002 0.000 0.218 129 A C 1.301 178.868 177.584 -0.028 0.000 1.181 129 A CA 2.795 54.814 52.037 -0.030 0.000 0.627 129 A CB -0.264 18.721 19.000 -0.026 0.000 0.818 129 A HN 1.917 nan 8.150 nan 0.000 0.445 130 V N -0.594 119.306 119.914 -0.022 0.000 2.577 130 V HA 0.475 4.596 4.120 0.002 0.000 0.303 130 V C -0.696 175.391 176.094 -0.011 0.000 1.042 130 V CA -0.662 61.627 62.300 -0.018 0.000 0.872 130 V CB 1.519 33.334 31.823 -0.014 0.000 0.998 130 V HN 0.187 nan 8.190 nan 0.000 0.423 131 V N 6.771 126.679 119.914 -0.010 0.000 2.370 131 V HA 0.525 4.646 4.120 0.002 0.000 0.283 131 V C 0.084 176.189 176.094 0.019 0.000 1.023 131 V CA -0.522 61.777 62.300 -0.001 0.000 0.857 131 V CB 1.408 33.223 31.823 -0.014 0.000 0.985 131 V HN 0.857 nan 8.190 nan 0.000 0.443 132 L N 7.602 128.844 121.223 0.031 0.000 2.559 132 L HA 0.322 4.663 4.340 0.002 0.000 0.282 132 L C 1.445 178.350 176.870 0.058 0.000 1.232 132 L CA 1.577 56.445 54.840 0.048 0.000 0.885 132 L CB 0.396 42.485 42.059 0.051 0.000 1.131 132 L HN 1.152 nan 8.230 nan 0.000 0.498 133 G N 3.774 112.618 108.800 0.073 0.000 2.267 133 G HA2 -0.362 3.599 3.960 0.002 0.000 0.257 133 G HA3 -0.362 3.599 3.960 0.002 0.000 0.257 133 G C 1.115 176.066 174.900 0.086 0.000 0.998 133 G CA 0.606 45.756 45.100 0.083 0.000 0.620 133 G HN 0.733 nan 8.290 nan 0.000 0.529 134 R N 0.870 121.408 120.500 0.062 0.000 2.397 134 R HA 0.196 4.537 4.340 0.002 0.000 0.241 134 R C 2.602 178.919 176.300 0.029 0.000 0.914 134 R CA 1.227 57.350 56.100 0.039 0.000 1.071 134 R CB -0.177 30.127 30.300 0.007 0.000 1.116 134 R HN 0.508 nan 8.270 nan 0.000 0.524 135 T N -2.300 112.286 114.554 0.055 0.000 2.881 135 T HA -0.119 4.232 4.350 0.002 0.000 0.270 135 T C 1.326 175.924 174.700 -0.170 0.000 1.068 135 T CA 1.077 63.162 62.100 -0.026 0.000 1.131 135 T CB -0.194 68.696 68.868 0.036 0.000 0.871 135 T HN 0.360 nan 8.240 nan 0.000 0.479 136 H N -0.161 118.916 119.070 0.012 0.000 2.893 136 H HA 0.351 4.908 4.556 0.002 0.000 0.270 136 H C 0.052 175.390 175.328 0.015 0.000 1.095 136 H CA -0.277 55.780 56.048 0.014 0.000 1.186 136 H CB 0.595 30.368 29.762 0.020 0.000 1.562 136 H HN 0.263 nan 8.280 nan 0.000 0.536 137 N N 1.498 120.257 118.700 0.099 0.000 2.581 137 N HA 0.075 4.816 4.740 0.002 0.000 0.279 137 N C -2.205 173.301 175.510 -0.008 0.000 1.124 137 N CA -1.496 51.586 53.050 0.054 0.000 0.833 137 N CB 2.032 40.572 38.487 0.089 0.000 1.338 137 N HN -0.063 nan 8.380 nan 0.000 0.533 138 P HA -0.129 nan 4.420 nan 0.000 0.223 138 P C 0.486 177.716 177.300 -0.116 0.000 1.144 138 P CA 1.136 64.200 63.100 -0.059 0.000 0.783 138 P CB 0.574 32.246 31.700 -0.046 0.000 0.771 139 Q N -1.651 118.028 119.800 -0.200 0.000 2.444 139 Q HA 0.085 4.426 4.340 0.002 0.000 0.206 139 Q C 1.795 177.422 176.000 -0.623 0.000 0.948 139 Q CA 0.251 55.800 55.803 -0.424 0.000 0.946 139 Q CB -0.347 28.052 28.738 -0.565 0.000 1.027 139 Q HN 0.091 nan 8.270 nan 0.000 0.513 140 M N 1.474 120.887 119.600 -0.311 0.000 2.195 140 M HA -0.188 4.293 4.480 0.002 0.000 0.260 140 M C 1.317 177.601 176.300 -0.027 0.000 1.066 140 M CA 1.600 56.836 55.300 -0.106 0.000 1.089 140 M CB -0.720 31.898 32.600 0.030 0.000 1.377 140 M HN 0.285 nan 8.290 nan 0.000 0.411 141 D N -0.611 119.756 120.400 -0.055 0.000 2.117 141 D HA -0.141 4.500 4.640 0.002 0.000 0.198 141 D C 2.093 178.419 176.300 0.043 0.000 0.982 141 D CA 1.109 55.106 54.000 -0.004 0.000 0.828 141 D CB -0.987 39.794 40.800 -0.032 0.000 0.967 141 D HN 0.373 nan 8.370 nan 0.000 0.464 142 L N -0.712 120.502 121.223 -0.016 0.000 2.046 142 L HA -0.189 4.152 4.340 0.002 0.000 0.208 142 L C 2.571 179.588 176.870 0.244 0.000 1.077 142 L CA 1.059 55.943 54.840 0.073 0.000 0.747 142 L CB -0.639 41.423 42.059 0.005 0.000 0.896 142 L HN -0.023 nan 8.230 nan 0.000 0.432 143 Y N 0.176 120.565 120.300 0.148 0.000 2.224 143 Y HA -0.194 4.357 4.550 0.002 0.000 0.289 143 Y C 2.975 178.994 175.900 0.198 0.000 1.146 143 Y CA 0.748 58.946 58.100 0.164 0.000 1.182 143 Y CB -1.226 37.314 38.460 0.133 0.000 0.983 143 Y HN 0.134 nan 8.280 nan 0.000 0.524 144 S N -0.592 115.328 115.700 0.367 0.000 2.370 144 S HA -0.199 4.272 4.470 0.002 0.000 0.226 144 S C 2.104 176.995 174.600 0.486 0.000 1.033 144 S CA 1.878 60.309 58.200 0.385 0.000 1.011 144 S CB -0.704 62.676 63.200 0.301 0.000 0.852 144 S HN 0.519 nan 8.310 nan 0.000 0.457 145 T N 2.160 116.971 114.554 0.427 0.000 2.746 145 T HA -0.064 4.287 4.350 0.002 0.000 0.267 145 T C 1.930 176.791 174.700 0.267 0.000 1.039 145 T CA 1.224 63.568 62.100 0.407 0.000 1.142 145 T CB -0.448 68.581 68.868 0.268 0.000 0.866 145 T HN 0.211 nan 8.240 nan 0.000 0.444 146 V N 0.921 121.018 119.914 0.305 0.000 2.407 146 V HA -0.211 3.910 4.120 0.002 0.000 0.248 146 V C 2.820 179.063 176.094 0.249 0.000 1.055 146 V CA 1.267 63.759 62.300 0.320 0.000 1.049 146 V CB -0.895 31.166 31.823 0.397 0.000 0.662 146 V HN 0.608 nan 8.190 nan 0.000 0.455 147 C N 0.304 119.740 119.300 0.227 0.000 2.413 147 C HA -0.136 4.325 4.460 0.002 0.000 0.276 147 C C 3.101 178.135 174.990 0.072 0.000 1.248 147 C CA 0.881 59.997 59.018 0.163 0.000 1.742 147 C CB -1.377 26.476 27.740 0.188 0.000 2.017 147 C HN 0.642 nan 8.230 nan 0.000 0.481 148 A N 0.169 122.980 122.820 -0.015 0.000 1.902 148 A HA -0.103 4.218 4.320 0.002 0.000 0.217 148 A C 2.285 179.827 177.584 -0.069 0.000 1.181 148 A CA 2.127 54.024 52.037 -0.233 0.000 0.623 148 A CB -0.746 17.905 19.000 -0.580 0.000 0.818 148 A HN 0.368 nan 8.150 nan 0.000 0.443 149 V N -0.149 119.773 119.914 0.013 0.000 2.332 149 V HA -0.292 3.829 4.120 0.002 0.000 0.248 149 V C 2.751 178.960 176.094 0.191 0.000 1.055 149 V CA 2.410 64.725 62.300 0.026 0.000 1.038 149 V CB -0.742 31.048 31.823 -0.055 0.000 0.651 149 V HN 0.705 nan 8.190 nan 0.000 0.450 150 Q N 0.398 120.352 119.800 0.258 0.000 2.119 150 Q HA -0.151 4.190 4.340 0.002 0.000 0.201 150 Q C 1.991 178.108 176.000 0.196 0.000 0.972 150 Q CA 1.729 57.713 55.803 0.302 0.000 0.847 150 Q CB -0.383 28.475 28.738 0.199 0.000 0.903 150 Q HN 0.619 nan 8.270 nan 0.000 0.433 151 N N -0.050 118.709 118.700 0.098 0.000 2.084 151 N HA -0.155 4.586 4.740 0.002 0.000 0.190 151 N C 1.597 177.136 175.510 0.049 0.000 1.030 151 N CA 1.250 54.327 53.050 0.046 0.000 0.849 151 N CB -0.443 38.034 38.487 -0.015 0.000 1.012 151 N HN 0.343 nan 8.380 nan 0.000 0.423 152 L N -0.644 120.590 121.223 0.019 0.000 2.012 152 L HA -0.180 4.161 4.340 0.002 0.000 0.210 152 L C 2.234 179.156 176.870 0.086 0.000 1.073 152 L CA 1.315 56.142 54.840 -0.023 0.000 0.748 152 L CB -0.242 41.747 42.059 -0.115 0.000 0.891 152 L HN 0.292 nan 8.230 nan 0.000 0.431 153 W N -0.019 121.264 121.300 -0.029 0.000 2.338 153 W HA -0.250 4.411 4.660 0.002 0.000 0.304 153 W C 2.338 178.865 176.519 0.013 0.000 1.212 153 W CA 1.287 58.638 57.345 0.010 0.000 1.264 153 W CB -0.521 28.972 29.460 0.054 0.000 1.142 153 W HN 0.205 nan 8.180 nan 0.000 0.512 154 L N 0.593 121.967 121.223 0.253 0.000 2.027 154 L HA -0.098 4.243 4.340 0.002 0.000 0.206 154 L C 2.748 179.678 176.870 0.100 0.000 1.074 154 L CA 2.472 57.384 54.840 0.121 0.000 0.745 154 L CB -1.794 40.300 42.059 0.059 0.000 0.898 154 L HN -0.036 nan 8.230 nan 0.000 0.433 155 A N -0.634 122.232 122.820 0.077 0.000 1.883 155 A HA -0.206 4.115 4.320 0.002 0.000 0.217 155 A C 2.483 180.099 177.584 0.054 0.000 1.186 155 A CA 2.042 54.107 52.037 0.046 0.000 0.624 155 A CB -1.000 18.007 19.000 0.011 0.000 0.822 155 A HN 0.417 nan 8.150 nan 0.000 0.444 156 A N -0.148 122.711 122.820 0.065 0.000 1.908 156 A HA -0.216 4.105 4.320 0.002 0.000 0.218 156 A C 2.170 179.814 177.584 0.099 0.000 1.181 156 A CA 2.371 54.443 52.037 0.058 0.000 0.627 156 A CB -0.476 18.553 19.000 0.048 0.000 0.818 156 A HN 0.520 nan 8.150 nan 0.000 0.445 157 R N 0.286 120.869 120.500 0.138 0.000 2.081 157 R HA -0.034 4.307 4.340 0.002 0.000 0.235 157 R C 2.052 178.408 176.300 0.094 0.000 1.131 157 R CA 2.045 58.221 56.100 0.127 0.000 0.960 157 R CB -0.911 29.460 30.300 0.118 0.000 0.856 157 R HN 0.379 nan 8.270 nan 0.000 0.436 158 A N 0.617 123.483 122.820 0.078 0.000 2.015 158 A HA -0.061 4.260 4.320 0.002 0.000 0.219 158 A C 1.570 179.195 177.584 0.069 0.000 1.163 158 A CA 1.419 53.494 52.037 0.063 0.000 0.646 158 A CB -0.307 18.723 19.000 0.050 0.000 0.806 158 A HN 0.420 nan 8.150 nan 0.000 0.448 159 E N -1.071 119.177 120.200 0.079 0.000 2.489 159 E HA 0.156 4.507 4.350 0.002 0.000 0.193 159 E C 1.089 177.783 176.600 0.157 0.000 1.057 159 E CA 0.577 57.038 56.400 0.102 0.000 0.866 159 E CB -0.133 29.620 29.700 0.088 0.000 0.916 159 E HN 0.762 nan 8.360 nan 0.000 0.500 160 G N 1.279 110.164 108.800 0.142 0.000 2.147 160 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 160 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 160 G C 0.214 175.255 174.900 0.236 0.000 1.005 160 G CA 0.352 45.558 45.100 0.177 0.000 0.713 160 G HN 0.161 nan 8.290 nan 0.000 0.515 161 V N 0.494 120.496 119.914 0.147 0.000 2.398 161 V HA 0.762 4.883 4.120 0.002 0.000 0.286 161 V C 1.088 177.242 176.094 0.099 0.000 1.026 161 V CA -0.072 62.256 62.300 0.046 0.000 0.868 161 V CB 1.612 33.371 31.823 -0.106 0.000 0.982 161 V HN 0.692 nan 8.190 nan 0.000 0.443 162 G N 3.366 112.256 108.800 0.149 0.000 2.448 162 G HA2 0.588 4.549 3.960 0.002 0.000 0.285 162 G HA3 0.588 4.549 3.960 0.002 0.000 0.285 162 G C -0.964 174.104 174.900 0.280 0.000 1.176 162 G CA -0.307 44.918 45.100 0.209 0.000 0.852 162 G HN 0.582 nan 8.290 nan 0.000 0.530 163 V N 0.019 120.071 119.914 0.229 0.000 2.841 163 V HA 0.867 4.988 4.120 0.002 0.000 0.310 163 V C 0.362 176.474 176.094 0.029 0.000 1.090 163 V CA -0.368 61.933 62.300 0.000 0.000 0.930 163 V CB 2.173 33.702 31.823 -0.491 0.000 1.014 163 V HN 1.169 nan 8.190 nan 0.000 0.425 164 G N 1.800 110.607 108.800 0.012 0.000 2.662 164 G HA2 0.538 4.499 3.960 0.002 0.000 0.302 164 G HA3 0.538 4.499 3.960 0.002 0.000 0.302 164 G C -1.996 172.922 174.900 0.029 0.000 1.389 164 G CA -0.434 44.733 45.100 0.112 0.000 0.998 164 G HN 0.580 nan 8.290 nan 0.000 0.502 165 W N 3.134 124.363 121.300 -0.118 0.000 2.417 165 W HA 0.639 5.300 4.660 0.001 0.000 0.317 165 W C -1.288 175.301 176.519 0.116 0.000 1.121 165 W CA -1.080 56.245 57.345 -0.034 0.000 1.208 165 W CB 1.780 31.236 29.460 -0.006 0.000 1.253 165 W HN 0.285 nan 8.180 nan 0.000 0.533 166 V N 5.985 126.331 119.914 0.719 0.000 2.409 166 V HA 0.149 4.270 4.120 0.002 0.000 0.290 166 V C 0.564 177.025 176.094 0.611 0.000 1.017 166 V CA -0.368 62.250 62.300 0.530 0.000 0.841 166 V CB 1.275 33.323 31.823 0.376 0.000 1.003 166 V HN 0.608 nan 8.190 nan 0.000 0.426 167 S N 3.576 119.436 115.700 0.267 0.000 2.629 167 S HA 0.389 4.860 4.470 0.002 0.000 0.236 167 S C 0.302 174.603 174.600 -0.500 0.000 1.010 167 S CA -0.115 58.013 58.200 -0.120 0.000 0.981 167 S CB -0.033 63.130 63.200 -0.061 0.000 0.919 167 S HN 0.543 nan 8.310 nan 0.000 0.514 168 I N 3.970 124.439 120.570 -0.170 0.000 2.241 168 I HA 0.427 4.598 4.170 0.002 0.000 0.294 168 I C -0.750 175.331 176.117 -0.060 0.000 1.145 168 I CA -0.505 60.723 61.300 -0.120 0.000 1.261 168 I CB -0.477 37.580 38.000 0.095 0.000 1.475 168 I HN 0.375 nan 8.210 nan 0.000 0.533 169 F N 2.113 122.071 119.950 0.013 0.000 2.807 169 F HA 0.416 4.944 4.527 0.002 0.000 0.316 169 F C -0.924 174.840 175.800 -0.060 0.000 1.162 169 F CA -1.294 56.702 58.000 -0.005 0.000 0.910 169 F CB 0.798 39.815 39.000 0.029 0.000 1.314 169 F HN 0.008 nan 8.300 nan 0.000 0.454 170 H N 1.926 121.197 119.070 0.334 0.000 2.723 170 H HA 0.167 4.725 4.556 0.002 0.000 0.294 170 H C 0.811 176.339 175.328 0.333 0.000 1.079 170 H CA 0.498 56.680 56.048 0.224 0.000 1.411 170 H CB 1.864 31.683 29.762 0.096 0.000 1.439 170 H HN 0.984 nan 8.280 nan 0.000 0.474 171 E N 2.622 123.069 120.200 0.411 0.000 2.070 171 E HA -0.240 4.111 4.350 0.002 0.000 0.197 171 E C 1.914 178.624 176.600 0.184 0.000 1.004 171 E CA 2.006 58.622 56.400 0.360 0.000 0.805 171 E CB 0.263 30.132 29.700 0.281 0.000 0.744 171 E HN 0.693 nan 8.360 nan 0.000 0.451 172 S N 0.182 115.976 115.700 0.156 0.000 2.387 172 S HA -0.252 4.219 4.470 0.002 0.000 0.230 172 S C 1.784 176.419 174.600 0.059 0.000 1.035 172 S CA 1.626 59.880 58.200 0.091 0.000 1.014 172 S CB -0.416 62.833 63.200 0.082 0.000 0.836 172 S HN 0.350 nan 8.310 nan 0.000 0.466 173 E N 0.505 120.750 120.200 0.074 0.000 2.106 173 E HA -0.030 4.321 4.350 0.002 0.000 0.192 173 E C 1.966 178.547 176.600 -0.032 0.000 0.984 173 E CA 1.148 57.560 56.400 0.020 0.000 0.806 173 E CB -0.146 29.573 29.700 0.032 0.000 0.750 173 E HN 0.492 nan 8.360 nan 0.000 0.458 174 I N 1.239 121.765 120.570 -0.073 0.000 2.353 174 I HA -0.185 3.987 4.170 0.002 0.000 0.248 174 I C 1.956 178.049 176.117 -0.041 0.000 1.119 174 I CA 1.277 62.486 61.300 -0.152 0.000 1.417 174 I CB -0.781 36.987 38.000 -0.386 0.000 1.078 174 I HN 0.038 nan 8.210 nan 0.000 0.421 175 K N 1.133 121.528 120.400 -0.008 0.000 2.097 175 K HA -0.096 4.226 4.320 0.002 0.000 0.206 175 K C 2.236 178.835 176.600 -0.001 0.000 1.049 175 K CA 1.449 57.739 56.287 0.004 0.000 0.933 175 K CB -0.148 32.359 32.500 0.012 0.000 0.717 175 K HN 0.277 nan 8.250 nan 0.000 0.442 176 A N 1.602 124.421 122.820 -0.002 0.000 1.877 176 A HA -0.141 4.180 4.320 0.002 0.000 0.216 176 A C 2.131 179.713 177.584 -0.003 0.000 1.186 176 A CA 1.259 53.295 52.037 -0.003 0.000 0.620 176 A CB -0.576 18.422 19.000 -0.004 0.000 0.822 176 A HN 0.163 nan 8.150 nan 0.000 0.443 177 I N -0.496 120.069 120.570 -0.008 0.000 2.286 177 I HA -0.229 3.942 4.170 0.002 0.000 0.248 177 I C 1.900 178.027 176.117 0.017 0.000 1.115 177 I CA 1.166 62.465 61.300 -0.001 0.000 1.392 177 I CB -0.163 37.828 38.000 -0.015 0.000 1.065 177 I HN 0.259 nan 8.210 nan 0.000 0.418 178 L N -0.079 121.158 121.223 0.023 0.000 2.585 178 L HA 0.267 4.608 4.340 0.002 0.000 0.226 178 L C 1.270 178.143 176.870 0.006 0.000 1.113 178 L CA 0.346 55.203 54.840 0.027 0.000 0.876 178 L CB -0.085 42.003 42.059 0.048 0.000 1.072 178 L HN 0.443 nan 8.230 nan 0.000 0.468 179 G N 1.762 110.562 108.800 0.000 0.000 2.225 179 G HA2 -0.269 3.692 3.960 0.002 0.000 0.264 179 G HA3 -0.269 3.692 3.960 0.002 0.000 0.264 179 G C 0.048 174.936 174.900 -0.021 0.000 1.060 179 G CA -0.209 44.886 45.100 -0.008 0.000 0.833 179 G HN 0.287 nan 8.290 nan 0.000 0.498 180 I N 0.989 121.543 120.570 -0.026 0.000 2.416 180 I HA 0.224 4.395 4.170 0.002 0.000 0.288 180 I C -1.306 174.764 176.117 -0.079 0.000 1.051 180 I CA -2.128 59.139 61.300 -0.055 0.000 1.375 180 I CB 0.912 38.886 38.000 -0.044 0.000 1.407 180 I HN -0.045 nan 8.210 nan 0.000 0.516 181 P HA -0.044 nan 4.420 nan 0.000 0.270 181 P C 0.224 177.411 177.300 -0.189 0.000 1.227 181 P CA -0.149 62.840 63.100 -0.184 0.000 0.788 181 P CB 0.454 31.931 31.700 -0.372 0.000 0.926 182 D N 0.439 120.784 120.400 -0.092 0.000 2.178 182 D HA -0.206 4.436 4.640 0.002 0.000 0.202 182 D C 1.158 177.443 176.300 -0.026 0.000 0.974 182 D CA 1.752 55.734 54.000 -0.030 0.000 0.841 182 D CB -1.111 39.707 40.800 0.030 0.000 0.953 182 D HN 0.672 nan 8.370 nan 0.000 0.478 183 H N -0.804 118.263 119.070 -0.005 0.000 2.547 183 H HA 0.420 4.978 4.556 0.002 0.000 0.266 183 H C -0.119 175.201 175.328 -0.013 0.000 0.988 183 H CA -0.387 55.654 56.048 -0.011 0.000 1.147 183 H CB -0.148 29.603 29.762 -0.019 0.000 1.365 183 H HN -0.068 nan 8.280 nan 0.000 0.589 184 V N 0.923 120.649 119.914 -0.313 0.000 2.495 184 V HA 0.220 4.341 4.120 0.002 0.000 0.298 184 V C -0.160 175.882 176.094 -0.086 0.000 1.031 184 V CA -1.011 61.166 62.300 -0.205 0.000 0.871 184 V CB 1.915 33.557 31.823 -0.302 0.000 0.988 184 V HN 0.492 nan 8.190 nan 0.000 0.432 185 E N 3.902 124.086 120.200 -0.027 0.000 2.195 185 E HA 0.576 4.927 4.350 0.002 0.000 0.271 185 E C -1.095 175.534 176.600 0.049 0.000 0.923 185 E CA -0.773 55.642 56.400 0.024 0.000 0.790 185 E CB 1.703 31.430 29.700 0.044 0.000 1.155 185 E HN 0.630 nan 8.360 nan 0.000 0.402 186 I N 4.919 125.549 120.570 0.101 0.000 2.395 186 I HA 0.055 4.226 4.170 0.002 0.000 0.289 186 I C 0.962 177.200 176.117 0.202 0.000 1.023 186 I CA -0.135 61.253 61.300 0.146 0.000 1.350 186 I CB 1.490 39.627 38.000 0.227 0.000 1.409 186 I HN 0.538 nan 8.210 nan 0.000 0.507 187 V N 5.688 125.706 119.914 0.172 0.000 3.151 187 V HA 0.523 4.644 4.120 0.002 0.000 0.241 187 V C 0.515 176.787 176.094 0.296 0.000 1.173 187 V CA 0.740 63.187 62.300 0.246 0.000 1.154 187 V CB 0.863 32.806 31.823 0.200 0.000 0.898 187 V HN 0.736 nan 8.190 nan 0.000 0.473 188 A N -0.268 122.560 122.820 0.014 0.000 2.488 188 A HA 0.598 4.919 4.320 0.002 0.000 0.298 188 A C -1.853 175.610 177.584 -0.202 0.000 1.044 188 A CA -0.400 51.415 52.037 -0.370 0.000 0.693 188 A CB 1.279 19.480 19.000 -1.332 0.000 1.272 188 A HN 0.538 nan 8.150 nan 0.000 0.402 189 W N 4.982 126.181 121.300 -0.167 0.000 2.361 189 W HA 0.618 5.280 4.660 0.003 0.000 0.314 189 W C -2.232 174.174 176.519 -0.188 0.000 1.041 189 W CA -0.649 56.661 57.345 -0.060 0.000 1.241 189 W CB 1.077 30.645 29.460 0.180 0.000 1.279 189 W HN 0.592 nan 8.180 nan 0.000 0.436 190 L N 6.497 127.396 121.223 -0.540 0.000 2.329 190 L HA 0.440 4.781 4.340 0.002 0.000 0.279 190 L C -0.257 176.433 176.870 -0.301 0.000 1.014 190 L CA -0.675 53.936 54.840 -0.382 0.000 0.814 190 L CB 1.808 43.574 42.059 -0.489 0.000 1.257 190 L HN 0.222 nan 8.230 nan 0.000 0.424 191 C N 4.045 123.263 119.300 -0.136 0.000 2.303 191 C HA 0.716 5.177 4.460 0.002 0.000 0.326 191 C C -0.117 174.641 174.990 -0.385 0.000 1.285 191 C CA -0.595 58.285 59.018 -0.229 0.000 1.675 191 C CB 0.617 28.270 27.740 -0.146 0.000 2.289 191 C HN 0.441 nan 8.230 nan 0.000 0.512 192 L N 3.239 124.158 121.223 -0.507 0.000 2.386 192 L HA 0.941 5.282 4.340 0.002 0.000 0.271 192 L C 0.407 176.986 176.870 -0.485 0.000 0.993 192 L CA 0.255 54.854 54.840 -0.401 0.000 0.819 192 L CB 1.689 43.560 42.059 -0.313 0.000 1.294 192 L HN 0.937 nan 8.230 nan 0.000 0.414 193 G N 0.828 109.498 108.800 -0.217 0.000 2.579 193 G HA2 0.509 4.470 3.960 0.002 0.000 0.292 193 G HA3 0.509 4.470 3.960 0.002 0.000 0.292 193 G C -1.630 173.286 174.900 0.026 0.000 1.484 193 G CA -0.668 44.363 45.100 -0.114 0.000 0.813 193 G HN 0.106 nan 8.290 nan 0.000 0.515 194 F N 0.248 120.285 119.950 0.145 0.000 2.471 194 F HA 0.468 4.996 4.527 0.002 0.000 0.353 194 F C 1.070 176.947 175.800 0.128 0.000 1.113 194 F CA -0.063 58.004 58.000 0.112 0.000 1.262 194 F CB 1.584 40.621 39.000 0.062 0.000 1.146 194 F HN 0.359 nan 8.300 nan 0.000 0.578 195 V N -0.590 119.485 119.914 0.270 0.000 2.686 195 V HA 0.507 4.628 4.120 0.002 0.000 0.306 195 V C -0.741 175.418 176.094 0.108 0.000 1.065 195 V CA -0.806 61.580 62.300 0.143 0.000 0.894 195 V CB 1.975 33.833 31.823 0.058 0.000 1.004 195 V HN 0.648 nan 8.190 nan 0.000 0.424 196 D N 2.586 123.025 120.400 0.065 0.000 2.398 196 D HA 0.184 4.825 4.640 0.002 0.000 0.210 196 D C 0.601 176.906 176.300 0.009 0.000 1.094 196 D CA 0.404 54.426 54.000 0.037 0.000 0.839 196 D CB 0.493 41.307 40.800 0.023 0.000 0.963 196 D HN 0.840 nan 8.370 nan 0.000 0.506 197 R N 0.080 120.577 120.500 -0.006 0.000 2.564 197 R HA 0.663 5.004 4.340 0.002 0.000 0.284 197 R C -1.113 175.158 176.300 -0.048 0.000 1.031 197 R CA -0.673 55.403 56.100 -0.041 0.000 0.904 197 R CB 1.529 31.787 30.300 -0.070 0.000 1.199 197 R HN -0.171 nan 8.270 nan 0.000 0.443 198 L N 2.038 123.233 121.223 -0.046 0.000 2.309 198 L HA 0.537 4.878 4.340 0.002 0.000 0.261 198 L C -0.786 176.058 176.870 -0.044 0.000 1.021 198 L CA -1.461 53.379 54.840 -0.001 0.000 0.823 198 L CB 1.851 43.939 42.059 0.048 0.000 1.366 198 L HN 0.508 nan 8.230 nan 0.000 0.423 199 Y N 0.385 120.680 120.300 -0.008 0.000 2.309 199 Y HA 0.070 4.621 4.550 0.002 0.000 0.327 199 Y C 1.253 177.153 175.900 0.000 0.000 1.172 199 Y CA 0.206 58.303 58.100 -0.004 0.000 1.280 199 Y CB 1.086 39.544 38.460 -0.005 0.000 1.234 199 Y HN 0.546 nan 8.280 nan 0.000 0.512 200 Q N 1.382 121.260 119.800 0.131 0.000 2.378 200 Q HA -0.049 4.292 4.340 0.002 0.000 0.205 200 Q C -0.222 175.829 176.000 0.086 0.000 0.954 200 Q CA 0.776 56.626 55.803 0.080 0.000 0.901 200 Q CB 0.317 29.082 28.738 0.045 0.000 0.981 200 Q HN 0.724 nan 8.270 nan 0.000 0.483 201 E N -0.298 119.975 120.200 0.122 0.000 2.433 201 E HA 0.450 4.801 4.350 0.002 0.000 0.273 201 E C -2.845 173.789 176.600 0.057 0.000 0.950 201 E CA -2.743 53.700 56.400 0.073 0.000 0.796 201 E CB 1.321 31.056 29.700 0.058 0.000 1.330 201 E HN -0.301 nan 8.360 nan 0.000 0.455 202 P HA -0.059 nan 4.420 nan 0.000 0.262 202 P C 0.051 177.276 177.300 -0.126 0.000 1.182 202 P CA 0.381 63.455 63.100 -0.043 0.000 0.761 202 P CB 0.591 32.275 31.700 -0.027 0.000 0.795 203 E N 2.309 122.330 120.200 -0.298 0.000 2.118 203 E HA -0.199 4.152 4.350 0.002 0.000 0.195 203 E C 1.349 177.776 176.600 -0.289 0.000 0.992 203 E CA 1.055 57.096 56.400 -0.598 0.000 0.804 203 E CB -0.142 29.064 29.700 -0.823 0.000 0.741 203 E HN 0.257 nan 8.360 nan 0.000 0.458 204 L N 0.082 121.210 121.223 -0.158 0.000 2.362 204 L HA -0.052 4.290 4.340 0.002 0.000 0.219 204 L C 1.980 178.874 176.870 0.039 0.000 1.134 204 L CA 1.424 56.238 54.840 -0.044 0.000 0.807 204 L CB -0.480 41.571 42.059 -0.012 0.000 0.927 204 L HN 0.142 nan 8.230 nan 0.000 0.447 205 A N -1.278 121.543 122.820 0.001 0.000 1.911 205 A HA 0.115 4.436 4.320 0.002 0.000 0.212 205 A C 2.427 180.025 177.584 0.023 0.000 1.189 205 A CA 0.967 53.019 52.037 0.025 0.000 0.639 205 A CB -0.665 18.344 19.000 0.015 0.000 0.839 205 A HN 0.318 nan 8.150 nan 0.000 0.449 206 A N 0.069 122.891 122.820 0.003 0.000 1.972 206 A HA -0.125 4.196 4.320 0.002 0.000 0.219 206 A C 1.869 179.475 177.584 0.036 0.000 1.169 206 A CA 1.686 53.745 52.037 0.035 0.000 0.635 206 A CB -0.343 18.703 19.000 0.077 0.000 0.810 206 A HN 0.485 nan 8.150 nan 0.000 0.446 207 K N -1.202 119.206 120.400 0.014 0.000 2.410 207 K HA 0.282 4.603 4.320 0.002 0.000 0.200 207 K C 0.749 177.394 176.600 0.075 0.000 1.023 207 K CA 0.363 56.672 56.287 0.036 0.000 1.149 207 K CB 0.031 32.531 32.500 0.001 0.000 0.859 207 K HN 0.585 nan 8.250 nan 0.000 0.514 208 G N 1.353 110.197 108.800 0.073 0.000 2.221 208 G HA2 -0.232 3.730 3.960 0.002 0.000 0.265 208 G HA3 -0.232 3.730 3.960 0.002 0.000 0.265 208 G C 0.251 175.215 174.900 0.107 0.000 1.041 208 G CA 0.251 45.392 45.100 0.069 0.000 0.807 208 G HN 0.587 nan 8.290 nan 0.000 0.502 209 W N -0.157 121.116 121.300 -0.046 0.000 2.601 209 W HA 0.312 4.973 4.660 0.002 0.000 0.292 209 W C 0.831 177.333 176.519 -0.028 0.000 1.153 209 W CA 1.079 58.395 57.345 -0.048 0.000 1.448 209 W CB 0.412 29.831 29.460 -0.068 0.000 1.113 209 W HN 0.237 nan 8.180 nan 0.000 0.548 210 R N 0.808 121.380 120.500 0.119 0.000 2.604 210 R HA 0.157 4.498 4.340 0.002 0.000 0.270 210 R C -0.639 175.687 176.300 0.044 0.000 1.052 210 R CA -0.694 55.423 56.100 0.028 0.000 0.902 210 R CB 2.171 32.522 30.300 0.086 0.000 1.233 210 R HN -0.140 nan 8.270 nan 0.000 0.455 211 Q N 1.299 121.105 119.800 0.010 0.000 2.180 211 Q HA 0.338 4.679 4.340 0.002 0.000 0.241 211 Q C -0.398 175.606 176.000 0.006 0.000 0.970 211 Q CA -0.912 54.896 55.803 0.009 0.000 0.919 211 Q CB 1.202 29.938 28.738 -0.003 0.000 1.222 211 Q HN 0.329 nan 8.270 nan 0.000 0.482 212 R N 0.805 121.306 120.500 0.001 0.000 2.421 212 R HA 0.163 4.504 4.340 0.002 0.000 0.305 212 R C -0.396 175.896 176.300 -0.013 0.000 1.039 212 R CA 0.153 56.250 56.100 -0.006 0.000 1.003 212 R CB -0.368 29.926 30.300 -0.009 0.000 0.959 212 R HN 0.484 nan 8.270 nan 0.000 0.427 213 L N 6.799 128.012 121.223 -0.016 0.000 2.452 213 L HA 0.290 4.631 4.340 0.002 0.000 0.267 213 L C -1.592 175.256 176.870 -0.037 0.000 1.188 213 L CA -1.960 52.865 54.840 -0.025 0.000 0.821 213 L CB 0.458 42.502 42.059 -0.025 0.000 1.102 213 L HN 0.565 nan 8.230 nan 0.000 0.470 214 P HA 0.022 nan 4.420 nan 0.000 0.276 214 P C 0.381 177.636 177.300 -0.076 0.000 1.264 214 P CA -0.363 62.705 63.100 -0.053 0.000 0.769 214 P CB 0.867 32.536 31.700 -0.051 0.000 0.840 215 L N 5.145 126.323 121.223 -0.075 0.000 2.079 215 L HA -0.210 4.131 4.340 0.002 0.000 0.210 215 L C 2.006 178.796 176.870 -0.134 0.000 1.081 215 L CA 1.873 56.656 54.840 -0.096 0.000 0.752 215 L CB -0.980 41.033 42.059 -0.076 0.000 0.896 215 L HN 0.430 nan 8.230 nan 0.000 0.433 216 E N -1.398 118.732 120.200 -0.117 0.000 2.267 216 E HA -0.262 4.089 4.350 0.002 0.000 0.197 216 E C 1.054 177.541 176.600 -0.190 0.000 0.998 216 E CA 1.533 57.852 56.400 -0.135 0.000 0.830 216 E CB -0.584 29.060 29.700 -0.093 0.000 0.751 216 E HN 0.535 nan 8.360 nan 0.000 0.491 217 D N 0.695 120.986 120.400 -0.183 0.000 2.317 217 D HA 0.055 4.696 4.640 0.002 0.000 0.211 217 D C 1.752 177.816 176.300 -0.393 0.000 0.966 217 D CA 0.500 54.372 54.000 -0.215 0.000 0.876 217 D CB 0.132 40.858 40.800 -0.125 0.000 0.927 217 D HN 0.301 nan 8.370 nan 0.000 0.519 218 L N -0.110 120.875 121.223 -0.397 0.000 2.640 218 L HA 0.182 4.523 4.340 0.002 0.000 0.230 218 L C 0.100 176.560 176.870 -0.683 0.000 1.123 218 L CA 0.003 54.544 54.840 -0.498 0.000 0.900 218 L CB 0.681 42.590 42.059 -0.250 0.000 1.146 218 L HN -0.253 nan 8.230 nan 0.000 0.484 219 V N 0.247 119.767 119.914 -0.655 0.000 2.398 219 V HA 0.410 4.531 4.120 0.002 0.000 0.286 219 V C -0.457 175.269 176.094 -0.613 0.000 1.026 219 V CA -0.379 61.615 62.300 -0.509 0.000 0.868 219 V CB 1.452 33.126 31.823 -0.250 0.000 0.982 219 V HN -0.092 nan 8.190 nan 0.000 0.443 220 F N 1.738 121.591 119.950 -0.162 0.000 2.556 220 F HA 0.617 5.145 4.527 0.002 0.000 0.327 220 F C 0.442 176.190 175.800 -0.086 0.000 1.059 220 F CA -1.156 56.746 58.000 -0.164 0.000 0.953 220 F CB 1.685 40.533 39.000 -0.254 0.000 1.227 220 F HN 0.339 nan 8.300 nan 0.000 0.478 221 E N 1.807 122.100 120.200 0.155 0.000 2.114 221 E HA 0.241 4.592 4.350 0.002 0.000 0.266 221 E C 0.043 176.683 176.600 0.067 0.000 0.896 221 E CA -0.121 56.326 56.400 0.078 0.000 0.750 221 E CB 1.521 31.249 29.700 0.046 0.000 1.121 221 E HN 0.582 nan 8.360 nan 0.000 0.413 222 E N 0.529 120.768 120.200 0.065 0.000 4.976 222 E HA -0.218 4.133 4.350 0.002 0.000 0.222 222 E C 0.492 177.127 176.600 0.058 0.000 0.944 222 E CA 1.986 58.418 56.400 0.053 0.000 1.778 222 E CB -1.072 28.649 29.700 0.035 0.000 1.790 222 E HN 0.673 nan 8.360 nan 0.000 0.404 223 G N -1.077 107.752 108.800 0.048 0.000 2.659 223 G HA2 0.405 4.366 3.960 0.002 0.000 0.296 223 G HA3 0.405 4.366 3.960 0.002 0.000 0.296 223 G C -1.357 173.517 174.900 -0.043 0.000 1.369 223 G CA -0.174 44.947 45.100 0.037 0.000 0.937 223 G HN 0.091 nan 8.290 nan 0.000 0.485 224 W N 1.279 122.441 121.300 -0.231 0.000 2.322 224 W HA 0.372 5.034 4.660 0.002 0.000 0.328 224 W C 1.096 177.143 176.519 -0.787 0.000 1.395 224 W CA 1.870 58.891 57.345 -0.540 0.000 1.267 224 W CB 0.480 29.747 29.460 -0.323 0.000 1.259 224 W HN 1.574 nan 8.180 nan 0.000 0.560 225 G N 3.372 110.827 108.800 -2.241 0.000 2.199 225 G HA2 -0.280 3.682 3.960 0.002 0.000 0.254 225 G HA3 -0.280 3.682 3.960 0.002 0.000 0.254 225 G C -0.520 174.111 174.900 -0.448 0.000 0.982 225 G CA 0.125 44.486 45.100 -1.232 0.000 0.632 225 G HN 0.549 nan 8.290 nan 0.000 0.529 226 V N 2.977 122.712 119.914 -0.298 0.000 2.364 226 V HA 0.585 4.706 4.120 0.002 0.000 0.272 226 V C 0.911 177.080 176.094 0.125 0.000 1.036 226 V CA -0.999 61.283 62.300 -0.030 0.000 0.880 226 V CB 1.269 33.076 31.823 -0.026 0.000 0.991 226 V HN 0.306 nan 8.190 nan 0.000 0.460 227 R N 0.000 120.564 120.500 0.107 0.000 2.786 227 R HA 0.000 4.341 4.340 0.002 0.000 0.208 227 R CA 0.000 56.151 56.100 0.084 0.000 0.921 227 R CB 0.000 30.326 30.300 0.043 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535