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 1d9u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVEINNQRKA FLDMLAWSEG TDNGRQKTRN HGYDVIVGGE LFTDYSDHPR DATA SEQUENCE KLVTLNPKLK STGAGRYQLL SRWWDAYRKQ LGLKDFSPKS QDAVALQQIK DATA SEQUENCE ERGALPMIDR GDIRQAIDRC SNIWASLPGA GYGQFEHKAD SLIAKFKEAG DATA SEQUENCE GTVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 V N 1.018 120.958 119.914 0.043 0.000 2.637 2 V HA 0.138 4.258 4.120 0.000 0.000 0.296 2 V C 0.681 176.791 176.094 0.026 0.000 1.046 2 V CA -0.013 62.305 62.300 0.030 0.000 1.066 2 V CB 1.138 32.974 31.823 0.022 0.000 0.968 2 V HN 0.561 nan 8.190 nan 0.000 0.483 3 E N 3.769 123.981 120.200 0.020 0.000 2.415 3 E HA 0.134 4.484 4.350 0.000 0.000 0.260 3 E C -0.496 176.113 176.600 0.015 0.000 1.016 3 E CA 0.492 56.902 56.400 0.017 0.000 0.924 3 E CB 0.420 30.127 29.700 0.013 0.000 0.961 3 E HN 0.550 nan 8.360 nan 0.000 0.459 4 I N 4.091 124.672 120.570 0.018 0.000 2.664 4 I HA 0.363 4.533 4.170 0.000 0.000 0.308 4 I C -0.334 175.792 176.117 0.014 0.000 0.984 4 I CA -0.529 60.782 61.300 0.019 0.000 1.213 4 I CB 0.885 38.902 38.000 0.027 0.000 1.379 4 I HN 0.800 nan 8.210 nan 0.000 0.501 5 N N 2.284 120.993 118.700 0.015 0.000 2.853 5 N HA 0.273 5.013 4.740 0.000 0.000 0.258 5 N C -0.212 175.304 175.510 0.009 0.000 1.444 5 N CA -0.830 52.226 53.050 0.011 0.000 0.837 5 N CB 0.270 38.764 38.487 0.011 0.000 1.489 5 N HN 0.417 nan 8.380 nan 0.000 0.529 6 N N -0.766 117.932 118.700 -0.004 0.000 2.104 6 N HA -0.172 4.568 4.740 0.000 0.000 0.190 6 N C 1.054 176.546 175.510 -0.030 0.000 1.024 6 N CA 1.622 54.655 53.050 -0.028 0.000 0.853 6 N CB -0.033 38.429 38.487 -0.041 0.000 1.008 6 N HN 0.511 nan 8.380 nan 0.000 0.424 7 Q N 0.188 120.003 119.800 0.025 0.000 2.124 7 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 7 Q C 2.071 178.193 176.000 0.203 0.000 0.977 7 Q CA 1.192 57.073 55.803 0.129 0.000 0.850 7 Q CB -0.194 28.646 28.738 0.169 0.000 0.901 7 Q HN 0.521 nan 8.270 nan 0.000 0.429 8 R N 0.318 120.887 120.500 0.114 0.000 2.075 8 R HA 0.004 4.344 4.340 0.000 0.000 0.226 8 R C 2.360 178.745 176.300 0.141 0.000 1.114 8 R CA 0.723 56.896 56.100 0.121 0.000 0.972 8 R CB -0.040 30.287 30.300 0.045 0.000 0.869 8 R HN 0.134 nan 8.270 nan 0.000 0.437 9 K N 0.683 121.124 120.400 0.068 0.000 2.057 9 K HA -0.083 4.237 4.320 0.000 0.000 0.207 9 K C 2.176 178.791 176.600 0.026 0.000 1.049 9 K CA 1.395 57.711 56.287 0.048 0.000 0.931 9 K CB -0.162 32.343 32.500 0.009 0.000 0.714 9 K HN 0.132 nan 8.250 nan 0.000 0.440 10 A N 0.753 123.536 122.820 -0.061 0.000 1.978 10 A HA -0.186 4.134 4.320 0.000 0.000 0.220 10 A C 1.949 179.529 177.584 -0.008 0.000 1.170 10 A CA 1.192 53.083 52.037 -0.244 0.000 0.636 10 A CB -0.613 17.943 19.000 -0.741 0.000 0.810 10 A HN 0.328 nan 8.150 nan 0.000 0.448 11 F N 0.355 120.400 119.950 0.159 0.000 2.146 11 F HA -0.055 4.472 4.527 0.000 0.000 0.298 11 F C 1.953 177.790 175.800 0.063 0.000 1.096 11 F CA 1.509 59.683 58.000 0.290 0.000 1.275 11 F CB -0.129 39.013 39.000 0.236 0.000 1.008 11 F HN 0.127 nan 8.300 nan 0.000 0.480 12 L N -0.379 120.943 121.223 0.166 0.000 2.083 12 L HA -0.213 4.127 4.340 0.000 0.000 0.209 12 L C 1.992 178.920 176.870 0.097 0.000 1.083 12 L CA 1.319 56.189 54.840 0.049 0.000 0.752 12 L CB -0.840 41.254 42.059 0.059 0.000 0.899 12 L HN 0.041 nan 8.230 nan 0.000 0.433 13 D N -0.266 120.162 120.400 0.047 0.000 2.144 13 D HA -0.221 4.419 4.640 0.000 0.000 0.199 13 D C 2.148 178.437 176.300 -0.018 0.000 0.984 13 D CA 1.140 55.139 54.000 -0.001 0.000 0.834 13 D CB -0.070 40.697 40.800 -0.056 0.000 0.955 13 D HN 0.233 nan 8.370 nan 0.000 0.465 14 M N -0.024 119.539 119.600 -0.062 0.000 2.099 14 M HA -0.130 4.350 4.480 0.000 0.000 0.262 14 M C 1.875 178.130 176.300 -0.076 0.000 1.067 14 M CA 1.231 56.481 55.300 -0.084 0.000 1.124 14 M CB -0.083 32.431 32.600 -0.144 0.000 1.353 14 M HN -0.000 nan 8.290 nan 0.000 0.410 15 L N 0.309 121.387 121.223 -0.241 0.000 2.083 15 L HA -0.164 4.176 4.340 0.000 0.000 0.209 15 L C 2.789 179.576 176.870 -0.137 0.000 1.083 15 L CA 1.148 55.800 54.840 -0.313 0.000 0.752 15 L CB -1.129 40.592 42.059 -0.563 0.000 0.899 15 L HN 0.406 nan 8.230 nan 0.000 0.433 16 A N -0.438 122.363 122.820 -0.032 0.000 1.902 16 A HA -0.270 4.050 4.320 0.000 0.000 0.217 16 A C 2.020 179.584 177.584 -0.032 0.000 1.181 16 A CA 1.653 53.634 52.037 -0.093 0.000 0.623 16 A CB -0.923 18.001 19.000 -0.126 0.000 0.818 16 A HN 0.647 nan 8.150 nan 0.000 0.443 17 W N 0.379 121.584 121.300 -0.159 0.000 2.407 17 W HA -0.100 4.560 4.660 0.000 0.000 0.305 17 W C 2.619 179.051 176.519 -0.146 0.000 1.196 17 W CA 1.740 59.000 57.345 -0.141 0.000 1.311 17 W CB -0.414 28.956 29.460 -0.150 0.000 1.135 17 W HN 0.249 nan 8.180 nan 0.000 0.514 18 S N 0.275 115.931 115.700 -0.073 0.000 2.370 18 S HA -0.212 4.258 4.470 0.000 0.000 0.226 18 S C 1.644 176.165 174.600 -0.131 0.000 1.033 18 S CA 1.706 59.726 58.200 -0.300 0.000 1.011 18 S CB -0.496 62.669 63.200 -0.058 0.000 0.852 18 S HN 0.291 nan 8.310 nan 0.000 0.457 19 E N 0.106 120.242 120.200 -0.106 0.000 2.502 19 E HA 0.128 4.478 4.350 0.000 0.000 0.194 19 E C 1.225 177.776 176.600 -0.081 0.000 1.062 19 E CA 0.584 56.960 56.400 -0.040 0.000 0.867 19 E CB -0.317 29.371 29.700 -0.020 0.000 0.888 19 E HN 0.653 nan 8.360 nan 0.000 0.510 20 G N 1.860 110.555 108.800 -0.174 0.000 2.225 20 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 20 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 20 G C 0.949 175.769 174.900 -0.134 0.000 1.060 20 G CA 1.020 46.008 45.100 -0.187 0.000 0.833 20 G HN 0.417 nan 8.290 nan 0.000 0.498 21 T N -4.520 109.955 114.554 -0.132 0.000 3.071 21 T HA 0.273 4.623 4.350 0.000 0.000 0.239 21 T C 0.800 175.433 174.700 -0.113 0.000 0.997 21 T CA 1.086 63.108 62.100 -0.131 0.000 1.134 21 T CB 0.589 69.343 68.868 -0.189 0.000 0.928 21 T HN 0.133 nan 8.240 nan 0.000 0.453 22 D N 2.386 122.733 120.400 -0.089 0.000 2.551 22 D HA 0.262 4.902 4.640 0.000 0.000 0.294 22 D C 0.023 176.367 176.300 0.072 0.000 1.201 22 D CA -0.366 53.623 54.000 -0.018 0.000 0.941 22 D CB 0.014 40.797 40.800 -0.028 0.000 0.995 22 D HN 0.485 nan 8.370 nan 0.000 0.502 23 N N 0.718 119.445 118.700 0.045 0.000 2.171 23 N HA 0.154 4.894 4.740 0.000 0.000 0.212 23 N C 1.380 176.962 175.510 0.120 0.000 1.184 23 N CA 0.313 53.440 53.050 0.128 0.000 0.888 23 N CB 0.589 39.015 38.487 -0.103 0.000 1.038 23 N HN 0.278 nan 8.380 nan 0.000 0.517 24 G N 0.738 109.577 108.800 0.065 0.000 2.199 24 G HA2 -0.384 3.576 3.960 0.000 0.000 0.254 24 G HA3 -0.384 3.576 3.960 0.000 0.000 0.254 24 G C 1.138 176.049 174.900 0.018 0.000 0.982 24 G CA 0.610 45.738 45.100 0.047 0.000 0.632 24 G HN 0.499 nan 8.290 nan 0.000 0.529 25 R N -0.481 120.019 120.500 -0.001 0.000 2.119 25 R HA 0.290 4.630 4.340 0.000 0.000 0.202 25 R C 1.245 177.524 176.300 -0.036 0.000 1.114 25 R CA 0.425 56.513 56.100 -0.020 0.000 1.089 25 R CB -0.294 29.986 30.300 -0.033 0.000 1.000 25 R HN 0.345 nan 8.270 nan 0.000 0.487 26 Q N 2.939 122.710 119.800 -0.049 0.000 2.247 26 Q HA -0.041 4.300 4.340 0.000 0.000 0.288 26 Q C -0.789 175.178 176.000 -0.056 0.000 1.079 26 Q CA 0.470 56.238 55.803 -0.058 0.000 0.932 26 Q CB 0.533 29.227 28.738 -0.073 0.000 1.133 26 Q HN -0.188 nan 8.270 nan 0.000 0.377 27 K N 2.995 123.362 120.400 -0.055 0.000 2.489 27 K HA 0.201 4.521 4.320 0.000 0.000 0.278 27 K C -0.313 176.241 176.600 -0.077 0.000 1.000 27 K CA 0.290 56.541 56.287 -0.059 0.000 1.012 27 K CB 0.674 33.142 32.500 -0.053 0.000 0.903 27 K HN 0.802 nan 8.250 nan 0.000 0.485 28 T N 1.661 116.161 114.554 -0.089 0.000 3.087 28 T HA 0.248 4.599 4.350 0.000 0.000 0.351 28 T C 0.051 174.671 174.700 -0.135 0.000 1.520 28 T CA -0.685 61.346 62.100 -0.116 0.000 1.111 28 T CB 0.779 69.574 68.868 -0.121 0.000 1.353 28 T HN 0.508 nan 8.240 nan 0.000 0.481 29 R N 2.414 122.834 120.500 -0.134 0.000 2.290 29 R HA 0.258 4.598 4.340 0.000 0.000 0.197 29 R C 0.633 176.830 176.300 -0.172 0.000 0.913 29 R CA 0.238 56.260 56.100 -0.130 0.000 1.040 29 R CB -0.066 30.182 30.300 -0.087 0.000 0.992 29 R HN 0.718 nan 8.270 nan 0.000 0.500 30 N N 0.504 119.104 118.700 -0.168 0.000 2.697 30 N HA -0.001 4.739 4.740 0.000 0.000 0.253 30 N C -0.926 174.576 175.510 -0.012 0.000 1.604 30 N CA -0.154 52.815 53.050 -0.134 0.000 0.772 30 N CB 0.208 38.712 38.487 0.029 0.000 1.267 30 N HN 0.124 nan 8.380 nan 0.000 0.510 31 H N 0.699 119.796 119.070 0.045 0.000 2.484 31 H HA -0.218 4.338 4.556 0.000 0.000 0.321 31 H C 1.345 176.571 175.328 -0.171 0.000 1.065 31 H CA 1.537 57.573 56.048 -0.021 0.000 1.118 31 H CB -1.426 28.353 29.762 0.029 0.000 1.511 31 H HN 0.891 nan 8.280 nan 0.000 0.403 32 G N -1.298 107.434 108.800 -0.113 0.000 2.179 32 G HA2 -0.429 3.531 3.960 0.000 0.000 0.260 32 G HA3 -0.429 3.531 3.960 0.000 0.000 0.260 32 G C 0.776 175.519 174.900 -0.261 0.000 0.977 32 G CA 0.586 45.562 45.100 -0.206 0.000 0.641 32 G HN 0.545 nan 8.290 nan 0.000 0.533 33 Y N 1.606 121.827 120.300 -0.132 0.000 2.352 33 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 33 Y C 2.372 178.175 175.900 -0.161 0.000 1.136 33 Y CA 1.731 59.755 58.100 -0.126 0.000 1.227 33 Y CB 0.130 38.565 38.460 -0.042 0.000 0.991 33 Y HN 0.491 nan 8.280 nan 0.000 0.545 34 D N -1.471 118.823 120.400 -0.177 0.000 2.368 34 D HA 0.061 4.701 4.640 0.000 0.000 0.218 34 D C -0.085 175.932 176.300 -0.470 0.000 1.112 34 D CA 0.199 53.728 54.000 -0.785 0.000 0.834 34 D CB -0.620 39.737 40.800 -0.738 0.000 0.953 34 D HN -0.041 nan 8.370 nan 0.000 0.505 35 V N 1.593 121.434 119.914 -0.122 0.000 2.488 35 V HA 0.197 4.317 4.120 0.000 0.000 0.277 35 V C 0.707 176.881 176.094 0.133 0.000 1.046 35 V CA -0.477 61.816 62.300 -0.011 0.000 0.986 35 V CB 1.070 32.862 31.823 -0.052 0.000 0.989 35 V HN 0.098 nan 8.190 nan 0.000 0.475 36 I N 4.419 125.066 120.570 0.129 0.000 2.498 36 I HA 0.329 4.499 4.170 0.000 0.000 0.301 36 I C 0.281 176.430 176.117 0.053 0.000 0.984 36 I CA -0.728 60.635 61.300 0.106 0.000 1.204 36 I CB 1.884 39.940 38.000 0.092 0.000 1.362 36 I HN 0.386 nan 8.210 nan 0.000 0.471 37 V N 6.069 126.012 119.914 0.049 0.000 2.814 37 V HA 0.189 4.309 4.120 0.000 0.000 0.307 37 V C 1.134 177.240 176.094 0.020 0.000 1.089 37 V CA 1.826 64.149 62.300 0.039 0.000 1.212 37 V CB 0.408 32.263 31.823 0.053 0.000 0.912 37 V HN 1.113 nan 8.190 nan 0.000 0.497 38 G N 3.506 112.310 108.800 0.007 0.000 2.279 38 G HA2 0.005 3.965 3.960 0.000 0.000 0.223 38 G HA3 0.005 3.965 3.960 0.000 0.000 0.223 38 G C 1.428 176.320 174.900 -0.014 0.000 1.015 38 G CA 0.748 45.846 45.100 -0.004 0.000 0.621 38 G HN 2.367 nan 8.290 nan 0.000 0.506 39 G N -0.907 107.886 108.800 -0.012 0.000 2.617 39 G HA2 -0.077 3.883 3.960 0.000 0.000 0.197 39 G HA3 -0.077 3.883 3.960 0.000 0.000 0.197 39 G C 0.130 175.019 174.900 -0.018 0.000 1.017 39 G CA 0.748 45.834 45.100 -0.023 0.000 0.713 39 G HN 0.832 nan 8.290 nan 0.000 0.481 40 E N 0.700 120.898 120.200 -0.004 0.000 2.409 40 E HA 0.610 4.960 4.350 0.000 0.000 0.257 40 E C 0.572 177.179 176.600 0.013 0.000 1.150 40 E CA 0.138 56.538 56.400 0.001 0.000 0.942 40 E CB 0.800 30.506 29.700 0.010 0.000 0.979 40 E HN 0.526 nan 8.360 nan 0.000 0.447 41 L N 0.671 121.894 121.223 -0.001 0.000 2.279 41 L HA 0.574 4.914 4.340 0.000 0.000 0.262 41 L C -0.243 176.643 176.870 0.026 0.000 1.019 41 L CA -1.145 53.673 54.840 -0.038 0.000 0.823 41 L CB 0.960 42.939 42.059 -0.133 0.000 1.358 41 L HN 0.433 nan 8.230 nan 0.000 0.432 42 F N -2.492 117.372 119.950 -0.143 0.000 2.563 42 F HA 0.607 5.134 4.527 0.000 0.000 0.316 42 F C 0.638 176.302 175.800 -0.226 0.000 1.076 42 F CA -0.556 57.343 58.000 -0.169 0.000 0.921 42 F CB 1.459 40.342 39.000 -0.194 0.000 1.209 42 F HN 0.477 nan 8.300 nan 0.000 0.462 43 T N -3.238 111.287 114.554 -0.048 0.000 3.015 43 T HA 0.131 4.481 4.350 0.000 0.000 0.250 43 T C -0.081 174.631 174.700 0.020 0.000 1.057 43 T CA 0.363 62.413 62.100 -0.082 0.000 1.066 43 T CB -0.304 68.566 68.868 0.003 0.000 0.959 43 T HN 0.562 nan 8.240 nan 0.000 0.488 44 D N 0.671 121.149 120.400 0.131 0.000 2.380 44 D HA 0.257 4.897 4.640 0.000 0.000 0.230 44 D C -0.435 176.016 176.300 0.253 0.000 1.154 44 D CA -0.743 53.367 54.000 0.185 0.000 0.859 44 D CB 0.443 41.322 40.800 0.131 0.000 1.045 44 D HN 0.312 nan 8.370 nan 0.000 0.495 45 Y N 1.216 121.679 120.300 0.272 0.000 2.466 45 Y HA 0.008 4.558 4.550 0.000 0.000 0.272 45 Y C 2.385 178.437 175.900 0.253 0.000 1.169 45 Y CA 0.052 58.337 58.100 0.308 0.000 1.285 45 Y CB 0.170 38.727 38.460 0.161 0.000 1.078 45 Y HN 0.404 nan 8.280 nan 0.000 0.523 46 S N -1.109 114.784 115.700 0.321 0.000 2.442 46 S HA -0.091 4.379 4.470 0.000 0.000 0.236 46 S C 0.376 175.148 174.600 0.286 0.000 1.007 46 S CA 1.158 59.514 58.200 0.260 0.000 0.965 46 S CB -0.011 63.299 63.200 0.183 0.000 0.773 46 S HN 0.454 nan 8.310 nan 0.000 0.504 47 D N -1.168 119.378 120.400 0.243 0.000 2.653 47 D HA 0.185 4.825 4.640 0.000 0.000 0.258 47 D C -1.329 174.870 176.300 -0.169 0.000 1.252 47 D CA -0.682 53.429 54.000 0.184 0.000 0.777 47 D CB 0.560 41.461 40.800 0.169 0.000 1.339 47 D HN 0.115 nan 8.370 nan 0.000 0.422 48 H N 2.056 120.645 119.070 -0.802 0.000 2.964 48 H HA 0.121 4.677 4.556 0.000 0.000 0.328 48 H C -1.404 173.477 175.328 -0.746 0.000 1.030 48 H CA -0.649 54.506 56.048 -1.488 0.000 1.445 48 H CB 1.452 30.238 29.762 -1.626 0.000 1.449 48 H HN 0.258 nan 8.280 nan 0.000 0.581 49 P HA -0.218 nan 4.420 nan 0.000 0.218 49 P C -0.074 177.097 177.300 -0.215 0.000 1.146 49 P CA 1.232 63.986 63.100 -0.577 0.000 0.820 49 P CB 0.140 31.358 31.700 -0.803 0.000 0.778 50 R N -0.903 119.600 120.500 0.003 0.000 3.416 50 R HA -0.160 4.180 4.340 0.000 0.000 0.263 50 R C 0.355 176.645 176.300 -0.016 0.000 1.053 50 R CA 0.581 56.704 56.100 0.040 0.000 0.705 50 R CB -2.299 27.996 30.300 -0.009 0.000 1.124 50 R HN 0.403 nan 8.270 nan 0.000 0.444 51 K N 1.410 121.793 120.400 -0.029 0.000 2.265 51 K HA 0.261 4.581 4.320 0.000 0.000 0.267 51 K C -0.492 176.106 176.600 -0.003 0.000 0.994 51 K CA -0.762 55.509 56.287 -0.027 0.000 0.860 51 K CB 0.822 33.295 32.500 -0.045 0.000 1.099 51 K HN 0.034 nan 8.250 nan 0.000 0.448 52 L N 6.553 127.773 121.223 -0.004 0.000 2.328 52 L HA 0.219 4.559 4.340 0.000 0.000 0.280 52 L C -1.230 175.642 176.870 0.004 0.000 1.111 52 L CA -0.227 54.614 54.840 0.002 0.000 0.909 52 L CB 0.681 42.737 42.059 -0.005 0.000 1.277 52 L HN 0.331 nan 8.230 nan 0.000 0.433 53 V N 3.605 123.524 119.914 0.010 0.000 2.455 53 V HA 0.228 4.348 4.120 0.000 0.000 0.273 53 V C 0.783 176.884 176.094 0.012 0.000 1.045 53 V CA -0.250 62.056 62.300 0.009 0.000 0.976 53 V CB 0.979 32.809 31.823 0.012 0.000 0.993 53 V HN 0.825 nan 8.190 nan 0.000 0.475 54 T N 4.762 119.321 114.554 0.008 0.000 2.738 54 T HA 0.470 4.820 4.350 0.000 0.000 0.294 54 T C 0.890 175.595 174.700 0.010 0.000 0.914 54 T CA -0.471 61.635 62.100 0.010 0.000 1.052 54 T CB 0.307 69.179 68.868 0.007 0.000 0.897 54 T HN 0.345 nan 8.240 nan 0.000 0.522 55 L N 2.426 123.657 121.223 0.014 0.000 1.890 55 L HA 0.152 4.492 4.340 0.000 0.000 0.219 55 L C 1.302 178.179 176.870 0.011 0.000 1.104 55 L CA 0.377 55.224 54.840 0.012 0.000 0.792 55 L CB -0.468 41.602 42.059 0.019 0.000 0.887 55 L HN 0.542 nan 8.230 nan 0.000 0.432 56 N N 0.170 118.879 118.700 0.016 0.000 2.518 56 N HA 0.141 4.881 4.740 0.000 0.000 0.283 56 N C -1.911 173.607 175.510 0.014 0.000 1.119 56 N CA -1.491 51.568 53.050 0.014 0.000 0.983 56 N CB 0.955 39.454 38.487 0.019 0.000 1.139 56 N HN -0.035 nan 8.380 nan 0.000 0.465 57 P HA -0.125 nan 4.420 nan 0.000 0.225 57 P C 0.230 177.537 177.300 0.012 0.000 1.141 57 P CA 1.411 64.517 63.100 0.010 0.000 0.774 57 P CB 0.335 32.040 31.700 0.008 0.000 0.760 58 K N -1.039 119.370 120.400 0.015 0.000 2.792 58 K HA 0.360 4.680 4.320 0.000 0.000 0.207 58 K C -0.463 176.151 176.600 0.023 0.000 1.103 58 K CA -0.424 55.874 56.287 0.018 0.000 1.048 58 K CB 0.670 33.180 32.500 0.017 0.000 0.777 58 K HN 0.052 nan 8.250 nan 0.000 0.468 59 L N -0.231 121.007 121.223 0.024 0.000 2.666 59 L HA 0.363 4.703 4.340 0.000 0.000 0.259 59 L C -1.864 175.023 176.870 0.027 0.000 0.919 59 L CA -0.211 54.648 54.840 0.031 0.000 0.927 59 L CB 1.516 43.598 42.059 0.038 0.000 1.423 59 L HN -0.038 nan 8.230 nan 0.000 0.426 60 K N 2.222 122.640 120.400 0.029 0.000 2.444 60 K HA 0.923 5.243 4.320 0.000 0.000 0.252 60 K C -1.431 175.187 176.600 0.030 0.000 0.993 60 K CA -1.026 55.276 56.287 0.024 0.000 0.847 60 K CB 2.303 34.813 32.500 0.016 0.000 1.340 60 K HN 0.504 nan 8.250 nan 0.000 0.446 61 S N -0.457 115.261 115.700 0.030 0.000 2.543 61 S HA 0.245 4.715 4.470 0.000 0.000 0.274 61 S C -0.393 174.234 174.600 0.044 0.000 1.149 61 S CA -0.527 57.697 58.200 0.039 0.000 0.866 61 S CB 1.364 64.591 63.200 0.045 0.000 1.111 61 S HN 0.725 nan 8.310 nan 0.000 0.457 62 T N 0.309 114.898 114.554 0.058 0.000 3.044 62 T HA 0.371 4.721 4.350 0.000 0.000 0.260 62 T C 1.005 175.805 174.700 0.166 0.000 1.019 62 T CA 0.329 62.478 62.100 0.082 0.000 0.921 62 T CB -0.198 68.695 68.868 0.042 0.000 1.053 62 T HN 0.930 nan 8.240 nan 0.000 0.533 63 G N 1.159 110.053 108.800 0.157 0.000 2.224 63 G HA2 0.451 4.411 3.960 0.000 0.000 0.239 63 G HA3 0.451 4.411 3.960 0.000 0.000 0.239 63 G C -0.102 174.905 174.900 0.179 0.000 1.240 63 G CA 0.075 45.305 45.100 0.216 0.000 0.896 63 G HN 0.892 nan 8.290 nan 0.000 0.496 64 A N 1.440 124.393 122.820 0.223 0.000 2.587 64 A HA 1.075 5.395 4.320 0.000 0.000 0.293 64 A C 0.369 178.126 177.584 0.289 0.000 1.087 64 A CA 0.413 52.490 52.037 0.066 0.000 0.692 64 A CB 1.367 20.067 19.000 -0.501 0.000 1.291 64 A HN 2.715 nan 8.150 nan 0.000 0.407 65 G N -0.132 108.858 108.800 0.317 0.000 2.631 65 G HA2 -0.035 3.925 3.960 0.000 0.000 0.504 65 G HA3 -0.035 3.925 3.960 0.000 0.000 0.504 65 G C 0.470 175.345 174.900 -0.040 0.000 1.306 65 G CA 0.326 45.546 45.100 0.200 0.000 0.897 65 G HN 1.211 nan 8.290 nan 0.000 0.520 66 R N -0.879 119.410 120.500 -0.351 0.000 2.237 66 R HA 0.078 4.418 4.340 0.000 0.000 0.219 66 R C 1.161 176.968 176.300 -0.821 0.000 1.080 66 R CA 1.729 57.346 56.100 -0.805 0.000 0.995 66 R CB -0.183 29.153 30.300 -1.607 0.000 0.875 66 R HN 0.613 nan 8.270 nan 0.000 0.462 67 Y N 0.267 120.603 120.300 0.060 0.000 2.696 67 Y HA 0.241 4.791 4.550 0.000 0.000 0.260 67 Y C -0.166 175.961 175.900 0.379 0.000 1.165 67 Y CA -0.852 57.339 58.100 0.152 0.000 1.189 67 Y CB 0.684 39.290 38.460 0.243 0.000 1.180 67 Y HN -0.073 nan 8.280 nan 0.000 0.538 68 Q N 0.901 120.892 119.800 0.318 0.000 2.417 68 Q HA -0.227 4.113 4.340 0.000 0.000 0.350 68 Q C -0.543 175.708 176.000 0.418 0.000 1.364 68 Q CA 0.483 56.481 55.803 0.325 0.000 1.024 68 Q CB -1.208 27.686 28.738 0.259 0.000 1.235 68 Q HN 0.519 nan 8.270 nan 0.000 0.388 69 L N 0.304 121.821 121.223 0.490 0.000 2.331 69 L HA 0.262 4.602 4.340 0.000 0.000 0.278 69 L C 0.215 177.358 176.870 0.455 0.000 1.106 69 L CA 0.014 55.155 54.840 0.502 0.000 0.824 69 L CB 0.586 43.015 42.059 0.617 0.000 1.142 69 L HN 0.313 nan 8.230 nan 0.000 0.443 70 L N 3.772 125.208 121.223 0.355 0.000 2.472 70 L HA 0.187 4.527 4.340 0.000 0.000 0.260 70 L C 1.649 178.489 176.870 -0.052 0.000 1.209 70 L CA 0.247 55.200 54.840 0.188 0.000 0.817 70 L CB 0.904 43.084 42.059 0.202 0.000 1.106 70 L HN 0.932 nan 8.230 nan 0.000 0.479 71 S N 0.560 116.072 115.700 -0.313 0.000 2.383 71 S HA -0.198 4.272 4.470 0.000 0.000 0.227 71 S C 1.878 176.330 174.600 -0.245 0.000 1.026 71 S CA 0.699 58.610 58.200 -0.482 0.000 0.981 71 S CB -0.253 62.713 63.200 -0.391 0.000 0.818 71 S HN 0.692 nan 8.310 nan 0.000 0.472 72 R N 1.031 121.337 120.500 -0.324 0.000 2.096 72 R HA -0.056 4.284 4.340 0.000 0.000 0.240 72 R C 1.706 177.673 176.300 -0.555 0.000 1.139 72 R CA 2.045 57.818 56.100 -0.546 0.000 0.952 72 R CB -0.962 28.827 30.300 -0.852 0.000 0.854 72 R HN 0.691 nan 8.270 nan 0.000 0.436 73 W N -1.136 120.186 121.300 0.037 0.000 2.658 73 W HA 0.047 4.707 4.660 0.000 0.000 0.263 73 W C 2.138 178.812 176.519 0.258 0.000 1.274 73 W CA -0.210 57.209 57.345 0.123 0.000 1.343 73 W CB -0.399 29.183 29.460 0.203 0.000 1.106 73 W HN 0.193 nan 8.180 nan 0.000 0.615 74 W N 2.043 123.434 121.300 0.151 0.000 2.407 74 W HA -0.180 4.480 4.660 0.000 0.000 0.305 74 W C 1.201 177.763 176.519 0.072 0.000 1.196 74 W CA 1.467 58.891 57.345 0.133 0.000 1.311 74 W CB -0.407 28.973 29.460 -0.133 0.000 1.135 74 W HN -0.168 nan 8.180 nan 0.000 0.514 75 D N 0.982 121.265 120.400 -0.194 0.000 2.133 75 D HA -0.196 4.444 4.640 0.000 0.000 0.195 75 D C 2.329 178.453 176.300 -0.293 0.000 0.997 75 D CA 2.093 55.895 54.000 -0.330 0.000 0.840 75 D CB -0.648 40.029 40.800 -0.205 0.000 0.947 75 D HN 0.221 nan 8.370 nan 0.000 0.452 76 A N 0.474 123.176 122.820 -0.197 0.000 1.835 76 A HA -0.206 4.114 4.320 0.000 0.000 0.215 76 A C 2.099 179.532 177.584 -0.251 0.000 1.199 76 A CA 1.242 53.147 52.037 -0.220 0.000 0.615 76 A CB -1.241 17.640 19.000 -0.199 0.000 0.838 76 A HN 0.213 nan 8.150 nan 0.000 0.444 77 Y N -0.296 119.992 120.300 -0.020 0.000 2.333 77 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 77 Y C 2.514 178.303 175.900 -0.185 0.000 1.144 77 Y CA 1.411 59.497 58.100 -0.024 0.000 1.228 77 Y CB -0.384 38.150 38.460 0.123 0.000 0.985 77 Y HN 0.319 nan 8.280 nan 0.000 0.542 78 R N 0.809 121.083 120.500 -0.378 0.000 2.080 78 R HA -0.222 4.118 4.340 0.000 0.000 0.236 78 R C 2.333 178.477 176.300 -0.260 0.000 1.137 78 R CA 2.066 57.799 56.100 -0.611 0.000 0.943 78 R CB -0.200 29.436 30.300 -1.107 0.000 0.846 78 R HN 0.261 nan 8.270 nan 0.000 0.431 79 K N 0.146 120.412 120.400 -0.222 0.000 2.062 79 K HA -0.185 4.136 4.320 0.000 0.000 0.205 79 K C 2.226 178.783 176.600 -0.071 0.000 1.051 79 K CA 1.448 57.658 56.287 -0.128 0.000 0.941 79 K CB -0.047 32.376 32.500 -0.130 0.000 0.719 79 K HN 0.232 nan 8.250 nan 0.000 0.440 80 Q N 0.508 120.269 119.800 -0.064 0.000 2.061 80 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 80 Q C 1.744 177.768 176.000 0.039 0.000 0.984 80 Q CA 1.692 57.487 55.803 -0.012 0.000 0.846 80 Q CB 0.030 28.761 28.738 -0.011 0.000 0.902 80 Q HN 0.373 nan 8.270 nan 0.000 0.421 81 L N -0.905 120.361 121.223 0.071 0.000 2.585 81 L HA 0.291 4.631 4.340 0.000 0.000 0.226 81 L C 0.927 177.828 176.870 0.052 0.000 1.113 81 L CA 0.199 55.090 54.840 0.084 0.000 0.876 81 L CB 0.189 42.329 42.059 0.136 0.000 1.072 81 L HN 0.409 nan 8.230 nan 0.000 0.468 82 G N 1.946 110.755 108.800 0.015 0.000 2.370 82 G HA2 -0.259 3.701 3.960 0.000 0.000 0.295 82 G HA3 -0.259 3.701 3.960 0.000 0.000 0.295 82 G C -0.216 174.707 174.900 0.038 0.000 1.045 82 G CA -0.221 44.885 45.100 0.011 0.000 1.199 82 G HN 0.226 nan 8.290 nan 0.000 0.513 83 L N 0.760 121.999 121.223 0.026 0.000 2.265 83 L HA 0.328 4.668 4.340 0.000 0.000 0.288 83 L C 1.769 178.729 176.870 0.150 0.000 1.058 83 L CA -1.107 53.803 54.840 0.118 0.000 0.809 83 L CB 0.981 43.150 42.059 0.183 0.000 1.179 83 L HN 0.059 nan 8.230 nan 0.000 0.429 84 K N 1.805 122.307 120.400 0.170 0.000 2.147 84 K HA -0.083 4.237 4.320 0.000 0.000 0.205 84 K C 0.058 176.803 176.600 0.243 0.000 1.049 84 K CA 0.959 57.345 56.287 0.166 0.000 0.936 84 K CB -0.232 32.347 32.500 0.131 0.000 0.722 84 K HN 0.841 nan 8.250 nan 0.000 0.446 85 D N -2.597 118.016 120.400 0.356 0.000 2.838 85 D HA 0.062 4.702 4.640 0.000 0.000 0.334 85 D C -0.964 175.739 176.300 0.672 0.000 1.315 85 D CA -0.772 53.499 54.000 0.452 0.000 0.917 85 D CB -0.203 40.781 40.800 0.307 0.000 1.435 85 D HN -0.147 nan 8.370 nan 0.000 0.517 86 F N 1.331 121.459 119.950 0.297 0.000 2.975 86 F HA 0.415 4.942 4.527 0.000 0.000 0.311 86 F C 0.191 176.118 175.800 0.211 0.000 1.239 86 F CA -0.876 57.137 58.000 0.022 0.000 1.282 86 F CB -0.420 38.395 39.000 -0.307 0.000 1.071 86 F HN 0.434 nan 8.300 nan 0.000 0.516 87 S N 0.203 115.993 115.700 0.149 0.000 2.655 87 S HA 0.383 4.853 4.470 0.000 0.000 0.265 87 S C -1.740 172.773 174.600 -0.146 0.000 1.240 87 S CA -0.992 57.201 58.200 -0.011 0.000 0.986 87 S CB 1.064 64.245 63.200 -0.032 0.000 0.985 87 S HN 0.117 nan 8.310 nan 0.000 0.562 88 P HA -0.068 nan 4.420 nan 0.000 0.218 88 P C 1.358 178.551 177.300 -0.179 0.000 1.148 88 P CA 1.195 63.948 63.100 -0.578 0.000 0.822 88 P CB 0.068 31.082 31.700 -1.142 0.000 0.784 89 K N -0.513 119.822 120.400 -0.108 0.000 2.057 89 K HA -0.079 4.241 4.320 0.000 0.000 0.206 89 K C 2.050 178.726 176.600 0.126 0.000 1.050 89 K CA 1.567 57.866 56.287 0.021 0.000 0.935 89 K CB -0.304 32.202 32.500 0.010 0.000 0.715 89 K HN -0.012 nan 8.250 nan 0.000 0.439 90 S N 1.053 116.851 115.700 0.162 0.000 2.383 90 S HA -0.140 4.330 4.470 0.000 0.000 0.227 90 S C 1.817 176.635 174.600 0.365 0.000 1.026 90 S CA 1.115 59.505 58.200 0.316 0.000 0.981 90 S CB -0.134 63.351 63.200 0.475 0.000 0.818 90 S HN 0.385 nan 8.310 nan 0.000 0.472 91 Q N 0.675 120.624 119.800 0.247 0.000 2.079 91 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 91 Q C 1.543 177.850 176.000 0.511 0.000 0.974 91 Q CA 1.296 57.311 55.803 0.354 0.000 0.840 91 Q CB -0.241 28.640 28.738 0.238 0.000 0.898 91 Q HN 0.408 nan 8.270 nan 0.000 0.430 92 D N 0.626 121.300 120.400 0.456 0.000 2.097 92 D HA -0.119 4.521 4.640 0.000 0.000 0.195 92 D C 1.798 178.178 176.300 0.133 0.000 0.989 92 D CA 1.362 55.538 54.000 0.294 0.000 0.827 92 D CB -0.280 40.677 40.800 0.261 0.000 0.966 92 D HN 0.248 nan 8.370 nan 0.000 0.456 93 A N 0.524 123.446 122.820 0.170 0.000 1.851 93 A HA -0.191 4.129 4.320 0.000 0.000 0.216 93 A C 2.516 180.154 177.584 0.090 0.000 1.195 93 A CA 1.808 53.922 52.037 0.128 0.000 0.622 93 A CB -0.985 18.112 19.000 0.162 0.000 0.831 93 A HN 0.149 nan 8.150 nan 0.000 0.444 94 V N -0.074 119.937 119.914 0.163 0.000 2.332 94 V HA -0.279 3.841 4.120 0.000 0.000 0.248 94 V C 3.023 179.073 176.094 -0.073 0.000 1.055 94 V CA 2.064 64.380 62.300 0.027 0.000 1.038 94 V CB -1.423 30.588 31.823 0.313 0.000 0.651 94 V HN 0.659 nan 8.190 nan 0.000 0.450 95 A N 0.043 122.906 122.820 0.072 0.000 1.845 95 A HA -0.164 4.156 4.320 0.000 0.000 0.215 95 A C 2.202 179.819 177.584 0.056 0.000 1.195 95 A CA 1.924 54.020 52.037 0.098 0.000 0.616 95 A CB -0.659 18.171 19.000 -0.282 0.000 0.832 95 A HN 0.487 nan 8.150 nan 0.000 0.443 96 L N -0.867 120.348 121.223 -0.015 0.000 2.127 96 L HA -0.264 4.076 4.340 0.000 0.000 0.211 96 L C 2.853 179.710 176.870 -0.023 0.000 1.089 96 L CA 1.732 56.568 54.840 -0.007 0.000 0.757 96 L CB -0.476 41.580 42.059 -0.005 0.000 0.899 96 L HN 0.515 nan 8.230 nan 0.000 0.434 97 Q N 0.271 120.029 119.800 -0.070 0.000 2.016 97 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 97 Q C 2.201 178.130 176.000 -0.117 0.000 0.978 97 Q CA 1.689 57.433 55.803 -0.098 0.000 0.833 97 Q CB -0.137 28.491 28.738 -0.184 0.000 0.895 97 Q HN 0.438 nan 8.270 nan 0.000 0.427 98 Q N -0.405 119.259 119.800 -0.227 0.000 2.135 98 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 98 Q C 2.117 178.082 176.000 -0.058 0.000 0.981 98 Q CA 1.517 57.217 55.803 -0.172 0.000 0.856 98 Q CB -0.135 28.434 28.738 -0.282 0.000 0.902 98 Q HN 0.468 nan 8.270 nan 0.000 0.425 99 I N 0.629 121.214 120.570 0.026 0.000 2.394 99 I HA -0.258 3.912 4.170 0.000 0.000 0.251 99 I C 2.480 178.587 176.117 -0.017 0.000 1.136 99 I CA 1.003 62.336 61.300 0.055 0.000 1.425 99 I CB -0.196 37.844 38.000 0.068 0.000 1.079 99 I HN 0.144 nan 8.210 nan 0.000 0.425 100 K N 1.416 121.803 120.400 -0.021 0.000 2.057 100 K HA -0.170 4.150 4.320 0.000 0.000 0.206 100 K C 1.835 178.429 176.600 -0.010 0.000 1.050 100 K CA 1.364 57.639 56.287 -0.020 0.000 0.935 100 K CB 0.033 32.529 32.500 -0.008 0.000 0.715 100 K HN 0.296 nan 8.250 nan 0.000 0.439 101 E N -0.066 120.133 120.200 -0.001 0.000 2.268 101 E HA -0.115 4.235 4.350 0.000 0.000 0.195 101 E C 1.664 178.257 176.600 -0.011 0.000 0.995 101 E CA 0.499 56.902 56.400 0.005 0.000 0.836 101 E CB 0.210 29.925 29.700 0.026 0.000 0.763 101 E HN 0.178 nan 8.360 nan 0.000 0.491 102 R N -0.448 120.041 120.500 -0.018 0.000 2.297 102 R HA 0.063 4.403 4.340 0.000 0.000 0.197 102 R C 1.244 177.534 176.300 -0.018 0.000 0.943 102 R CA 0.719 56.809 56.100 -0.016 0.000 1.038 102 R CB 0.009 30.308 30.300 -0.002 0.000 0.957 102 R HN 0.255 nan 8.270 nan 0.000 0.484 103 G N 0.678 109.464 108.800 -0.024 0.000 2.198 103 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 103 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 103 G C 0.773 175.645 174.900 -0.047 0.000 1.025 103 G CA 0.489 45.571 45.100 -0.030 0.000 0.769 103 G HN 0.475 nan 8.290 nan 0.000 0.507 104 A N -0.777 122.002 122.820 -0.070 0.000 2.251 104 A HA 0.585 4.905 4.320 0.000 0.000 0.209 104 A C 2.270 179.752 177.584 -0.169 0.000 1.187 104 A CA 1.082 53.047 52.037 -0.119 0.000 0.823 104 A CB -0.091 18.820 19.000 -0.148 0.000 0.846 104 A HN 0.582 nan 8.150 nan 0.000 0.486 105 L N -0.251 120.895 121.223 -0.127 0.000 2.017 105 L HA -0.122 4.218 4.340 0.000 0.000 0.208 105 L C -0.489 176.328 176.870 -0.089 0.000 1.073 105 L CA 1.585 56.355 54.840 -0.117 0.000 0.745 105 L CB -1.461 40.554 42.059 -0.073 0.000 0.894 105 L HN 0.217 nan 8.230 nan 0.000 0.432 106 P HA -0.149 nan 4.420 nan 0.000 0.217 106 P C 1.812 179.081 177.300 -0.051 0.000 1.150 106 P CA 1.433 64.506 63.100 -0.045 0.000 0.832 106 P CB 0.037 31.717 31.700 -0.034 0.000 0.787 107 M N -1.668 117.889 119.600 -0.071 0.000 2.086 107 M HA -0.129 4.351 4.480 0.000 0.000 0.261 107 M C 2.076 178.321 176.300 -0.093 0.000 1.067 107 M CA 1.832 57.087 55.300 -0.075 0.000 1.116 107 M CB -0.863 31.686 32.600 -0.085 0.000 1.348 107 M HN -0.106 nan 8.290 nan 0.000 0.407 108 I N 0.231 120.715 120.570 -0.143 0.000 2.202 108 I HA -0.285 3.885 4.170 0.000 0.000 0.242 108 I C 1.843 177.955 176.117 -0.009 0.000 1.091 108 I CA 1.145 62.365 61.300 -0.133 0.000 1.368 108 I CB -0.628 37.217 38.000 -0.258 0.000 1.058 108 I HN 0.246 nan 8.210 nan 0.000 0.410 109 D N 0.983 121.371 120.400 -0.020 0.000 2.149 109 D HA -0.190 4.450 4.640 0.000 0.000 0.198 109 D C 2.104 178.417 176.300 0.021 0.000 0.990 109 D CA 1.229 55.236 54.000 0.012 0.000 0.839 109 D CB -0.266 40.531 40.800 -0.005 0.000 0.948 109 D HN 0.481 nan 8.370 nan 0.000 0.460 110 R N -0.565 119.938 120.500 0.004 0.000 2.310 110 R HA 0.233 4.573 4.340 0.000 0.000 0.202 110 R C 1.323 177.632 176.300 0.015 0.000 0.933 110 R CA 0.877 56.981 56.100 0.007 0.000 1.054 110 R CB 0.121 30.419 30.300 -0.005 0.000 0.985 110 R HN 0.112 nan 8.270 nan 0.000 0.489 111 G N 0.739 109.553 108.800 0.022 0.000 2.234 111 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 111 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 111 G C -0.472 174.411 174.900 -0.028 0.000 0.997 111 G CA 0.114 45.230 45.100 0.027 0.000 0.623 111 G HN 0.426 nan 8.290 nan 0.000 0.514 112 D N 1.810 122.187 120.400 -0.039 0.000 2.545 112 D HA 0.292 4.932 4.640 0.000 0.000 0.227 112 D C 1.799 178.050 176.300 -0.081 0.000 1.150 112 D CA -0.338 53.632 54.000 -0.049 0.000 1.046 112 D CB 0.234 41.014 40.800 -0.033 0.000 1.098 112 D HN 0.197 nan 8.370 nan 0.000 0.502 113 I N 0.674 121.169 120.570 -0.127 0.000 2.500 113 I HA -0.121 4.049 4.170 0.000 0.000 0.252 113 I C 2.339 178.419 176.117 -0.061 0.000 1.142 113 I CA 0.608 61.807 61.300 -0.168 0.000 1.451 113 I CB -0.418 37.334 38.000 -0.413 0.000 1.093 113 I HN 0.188 nan 8.210 nan 0.000 0.430 114 R N 0.722 121.194 120.500 -0.048 0.000 2.083 114 R HA -0.210 4.130 4.340 0.000 0.000 0.237 114 R C 2.295 178.601 176.300 0.011 0.000 1.137 114 R CA 1.626 57.720 56.100 -0.011 0.000 0.951 114 R CB -0.189 30.105 30.300 -0.009 0.000 0.851 114 R HN 0.521 nan 8.270 nan 0.000 0.434 115 Q N -0.510 119.289 119.800 -0.001 0.000 2.079 115 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 115 Q C 2.159 178.170 176.000 0.019 0.000 0.974 115 Q CA 1.439 57.245 55.803 0.005 0.000 0.840 115 Q CB -0.109 28.623 28.738 -0.010 0.000 0.898 115 Q HN 0.349 nan 8.270 nan 0.000 0.430 116 A N 0.997 123.823 122.820 0.010 0.000 1.902 116 A HA -0.167 4.153 4.320 0.000 0.000 0.217 116 A C 2.051 179.740 177.584 0.174 0.000 1.181 116 A CA 1.114 53.162 52.037 0.018 0.000 0.623 116 A CB -0.585 18.355 19.000 -0.100 0.000 0.818 116 A HN 0.290 nan 8.150 nan 0.000 0.443 117 I N -0.513 120.181 120.570 0.206 0.000 2.202 117 I HA -0.206 3.964 4.170 0.000 0.000 0.242 117 I C 2.263 178.481 176.117 0.168 0.000 1.091 117 I CA 1.661 63.094 61.300 0.222 0.000 1.368 117 I CB -0.363 37.706 38.000 0.116 0.000 1.058 117 I HN 0.276 nan 8.210 nan 0.000 0.410 118 D N 0.721 121.184 120.400 0.106 0.000 2.178 118 D HA -0.201 4.439 4.640 0.000 0.000 0.201 118 D C 2.204 178.553 176.300 0.082 0.000 0.980 118 D CA 1.188 55.237 54.000 0.081 0.000 0.842 118 D CB 0.081 40.910 40.800 0.048 0.000 0.948 118 D HN 0.029 nan 8.370 nan 0.000 0.472 119 R N -0.275 120.275 120.500 0.084 0.000 2.057 119 R HA 0.027 4.367 4.340 0.000 0.000 0.229 119 R C 2.376 178.736 176.300 0.100 0.000 1.136 119 R CA 1.299 57.439 56.100 0.067 0.000 0.952 119 R CB -0.861 29.463 30.300 0.041 0.000 0.848 119 R HN 0.181 nan 8.270 nan 0.000 0.430 120 C N 0.914 120.322 119.300 0.180 0.000 2.491 120 C HA 0.014 4.474 4.460 0.000 0.000 0.277 120 C C 2.591 177.738 174.990 0.263 0.000 1.455 120 C CA 0.667 59.843 59.018 0.262 0.000 1.758 120 C CB -1.464 26.587 27.740 0.518 0.000 1.745 120 C HN 0.699 nan 8.230 nan 0.000 0.558 121 S N 3.565 119.393 115.700 0.213 0.000 2.380 121 S HA -0.273 4.197 4.470 0.000 0.000 0.229 121 S C 1.511 176.246 174.600 0.226 0.000 1.043 121 S CA 2.115 60.442 58.200 0.212 0.000 1.038 121 S CB -0.844 62.442 63.200 0.142 0.000 0.872 121 S HN 0.855 nan 8.310 nan 0.000 0.456 122 N N 1.217 120.005 118.700 0.146 0.000 2.571 122 N HA -0.001 4.739 4.740 0.000 0.000 0.189 122 N C 1.158 176.741 175.510 0.122 0.000 1.154 122 N CA 0.530 53.682 53.050 0.171 0.000 0.907 122 N CB -0.228 38.285 38.487 0.043 0.000 0.977 122 N HN 0.433 nan 8.380 nan 0.000 0.449 123 I N -1.226 119.318 120.570 -0.042 0.000 3.339 123 I HA 0.167 4.337 4.170 0.000 0.000 0.285 123 I C 0.267 176.016 176.117 -0.613 0.000 1.201 123 I CA 0.240 61.261 61.300 -0.466 0.000 1.434 123 I CB -0.259 37.246 38.000 -0.825 0.000 1.152 123 I HN 0.107 nan 8.210 nan 0.000 0.443 124 W N 0.858 122.205 121.300 0.078 0.000 2.619 124 W HA 0.476 5.136 4.660 0.000 0.000 0.327 124 W C 0.927 177.485 176.519 0.065 0.000 1.027 124 W CA -0.855 56.518 57.345 0.046 0.000 1.233 124 W CB 1.496 31.008 29.460 0.087 0.000 1.370 124 W HN -0.081 nan 8.180 nan 0.000 0.453 125 A N 2.037 124.939 122.820 0.136 0.000 2.070 125 A HA -0.184 4.136 4.320 0.000 0.000 0.220 125 A C 1.971 179.690 177.584 0.226 0.000 1.159 125 A CA 2.275 54.405 52.037 0.155 0.000 0.656 125 A CB -0.443 18.550 19.000 -0.012 0.000 0.800 125 A HN 0.522 nan 8.150 nan 0.000 0.453 126 S N -0.769 115.077 115.700 0.244 0.000 2.522 126 S HA 0.208 4.678 4.470 0.000 0.000 0.227 126 S C 0.560 175.307 174.600 0.245 0.000 0.986 126 S CA -0.127 58.222 58.200 0.248 0.000 0.929 126 S CB -0.569 62.797 63.200 0.277 0.000 0.769 126 S HN 0.389 nan 8.310 nan 0.000 0.529 127 L N 3.166 124.535 121.223 0.243 0.000 2.371 127 L HA 0.383 4.723 4.340 0.000 0.000 0.272 127 L C -2.267 174.693 176.870 0.150 0.000 1.124 127 L CA -2.545 52.419 54.840 0.206 0.000 0.816 127 L CB 0.466 42.670 42.059 0.241 0.000 1.129 127 L HN -0.006 nan 8.230 nan 0.000 0.448 128 P HA 0.035 nan 4.420 nan 0.000 0.266 128 P C 0.660 177.999 177.300 0.064 0.000 1.215 128 P CA 0.598 63.734 63.100 0.060 0.000 0.763 128 P CB 1.014 32.744 31.700 0.050 0.000 0.806 129 G N 3.318 112.146 108.800 0.047 0.000 2.179 129 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 129 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 129 G C 1.084 176.009 174.900 0.042 0.000 0.990 129 G CA 0.332 45.453 45.100 0.036 0.000 0.646 129 G HN 0.630 nan 8.290 nan 0.000 0.517 130 A N 0.455 123.335 122.820 0.099 0.000 1.940 130 A HA 0.389 4.709 4.320 0.000 0.000 0.219 130 A C 2.909 180.458 177.584 -0.058 0.000 1.176 130 A CA 2.610 54.741 52.037 0.157 0.000 0.631 130 A CB -0.885 18.344 19.000 0.382 0.000 0.814 130 A HN 2.545 nan 8.150 nan 0.000 0.446 131 G N -2.919 105.857 108.800 -0.039 0.000 2.246 131 G HA2 -0.299 3.661 3.960 0.000 0.000 0.273 131 G HA3 -0.299 3.661 3.960 0.000 0.000 0.273 131 G C 0.189 174.951 174.900 -0.230 0.000 1.055 131 G CA 0.653 45.672 45.100 -0.136 0.000 0.851 131 G HN 0.629 nan 8.290 nan 0.000 0.500 132 Y N -0.689 119.631 120.300 0.034 0.000 2.467 132 Y HA 0.377 4.927 4.550 0.000 0.000 0.250 132 Y C 2.221 178.145 175.900 0.040 0.000 1.155 132 Y CA 0.451 58.576 58.100 0.043 0.000 1.249 132 Y CB 0.955 39.451 38.460 0.060 0.000 1.146 132 Y HN 0.923 nan 8.280 nan 0.000 0.524 133 G N -0.055 108.831 108.800 0.142 0.000 2.184 133 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 133 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 133 G C 0.356 175.319 174.900 0.104 0.000 0.975 133 G CA 0.057 45.215 45.100 0.097 0.000 0.642 133 G HN 0.237 nan 8.290 nan 0.000 0.536 134 Q N -1.041 118.841 119.800 0.137 0.000 2.171 134 Q HA 0.544 4.884 4.340 0.000 0.000 0.217 134 Q C 0.169 176.240 176.000 0.119 0.000 0.995 134 Q CA -1.022 54.861 55.803 0.133 0.000 0.979 134 Q CB 0.462 29.287 28.738 0.144 0.000 1.152 134 Q HN 0.374 nan 8.270 nan 0.000 0.525 135 F N 1.579 121.522 119.950 -0.012 0.000 2.506 135 F HA 0.027 4.554 4.527 0.000 0.000 0.369 135 F C -0.056 175.696 175.800 -0.081 0.000 1.114 135 F CA 0.252 58.210 58.000 -0.070 0.000 1.121 135 F CB 0.304 39.225 39.000 -0.131 0.000 1.104 135 F HN 0.274 nan 8.300 nan 0.000 0.564 136 E N 5.702 125.605 120.200 -0.495 0.000 2.156 136 E HA 0.154 4.504 4.350 0.000 0.000 0.279 136 E C -0.109 176.177 176.600 -0.523 0.000 0.965 136 E CA -0.744 55.473 56.400 -0.305 0.000 0.789 136 E CB 0.810 30.436 29.700 -0.123 0.000 1.098 136 E HN 0.607 nan 8.360 nan 0.000 0.397 137 H N 1.906 120.874 119.070 -0.171 0.000 2.465 137 H HA 0.175 4.731 4.556 0.000 0.000 0.367 137 H C 0.028 175.342 175.328 -0.023 0.000 1.737 137 H CA 0.289 56.311 56.048 -0.044 0.000 1.447 137 H CB 0.710 30.574 29.762 0.169 0.000 1.620 137 H HN 0.285 nan 8.280 nan 0.000 0.587 138 K N -0.103 120.432 120.400 0.225 0.000 2.123 138 K HA 0.374 4.694 4.320 0.000 0.000 0.259 138 K C 0.761 177.437 176.600 0.126 0.000 0.960 138 K CA -0.378 55.983 56.287 0.124 0.000 0.872 138 K CB 1.792 34.358 32.500 0.110 0.000 1.079 138 K HN 0.560 nan 8.250 nan 0.000 0.440 139 A N 2.782 125.647 122.820 0.074 0.000 1.908 139 A HA -0.221 4.099 4.320 0.000 0.000 0.218 139 A C 1.239 178.846 177.584 0.038 0.000 1.181 139 A CA 2.112 54.180 52.037 0.052 0.000 0.627 139 A CB -0.553 18.467 19.000 0.033 0.000 0.818 139 A HN 0.890 nan 8.150 nan 0.000 0.445 140 D N -0.535 119.889 120.400 0.041 0.000 2.144 140 D HA -0.052 4.588 4.640 0.000 0.000 0.200 140 D C 2.088 178.403 176.300 0.025 0.000 0.978 140 D CA 1.331 55.347 54.000 0.027 0.000 0.833 140 D CB -0.087 40.731 40.800 0.029 0.000 0.961 140 D HN 0.380 nan 8.370 nan 0.000 0.470 141 S N 0.032 115.773 115.700 0.069 0.000 2.423 141 S HA -0.022 4.448 4.470 0.000 0.000 0.231 141 S C 1.894 176.465 174.600 -0.048 0.000 1.014 141 S CA 0.527 58.772 58.200 0.076 0.000 0.965 141 S CB -0.070 63.290 63.200 0.267 0.000 0.785 141 S HN 0.225 nan 8.310 nan 0.000 0.495 142 L N 0.776 122.003 121.223 0.008 0.000 2.127 142 L HA 0.022 4.362 4.340 0.000 0.000 0.203 142 L C 2.044 178.863 176.870 -0.085 0.000 1.080 142 L CA 0.513 55.318 54.840 -0.057 0.000 0.768 142 L CB -0.406 41.664 42.059 0.017 0.000 0.924 142 L HN 0.258 nan 8.230 nan 0.000 0.444 143 I N 0.578 121.122 120.570 -0.044 0.000 2.208 143 I HA -0.300 3.870 4.170 0.000 0.000 0.245 143 I C 2.819 178.946 176.117 0.015 0.000 1.097 143 I CA 1.741 63.033 61.300 -0.015 0.000 1.363 143 I CB -1.456 36.536 38.000 -0.014 0.000 1.051 143 I HN 0.204 nan 8.210 nan 0.000 0.413 144 A N 0.745 123.531 122.820 -0.057 0.000 1.877 144 A HA -0.180 4.140 4.320 0.000 0.000 0.216 144 A C 2.251 179.736 177.584 -0.166 0.000 1.186 144 A CA 1.357 53.338 52.037 -0.093 0.000 0.620 144 A CB -0.371 18.562 19.000 -0.112 0.000 0.822 144 A HN 0.231 nan 8.150 nan 0.000 0.443 145 K N -1.098 119.114 120.400 -0.313 0.000 2.209 145 K HA -0.078 4.242 4.320 0.000 0.000 0.204 145 K C 1.621 178.088 176.600 -0.222 0.000 1.048 145 K CA 1.021 57.040 56.287 -0.447 0.000 0.940 145 K CB -0.631 31.322 32.500 -0.912 0.000 0.729 145 K HN 0.574 nan 8.250 nan 0.000 0.451 146 F N 2.459 122.265 119.950 -0.240 0.000 2.113 146 F HA -0.150 4.377 4.527 0.000 0.000 0.297 146 F C 2.026 177.763 175.800 -0.105 0.000 1.103 146 F CA 1.523 59.436 58.000 -0.146 0.000 1.248 146 F CB 0.042 38.988 39.000 -0.090 0.000 0.999 146 F HN -0.110 nan 8.300 nan 0.000 0.475 147 K N 0.361 120.781 120.400 0.034 0.000 2.009 147 K HA -0.229 4.091 4.320 0.000 0.000 0.210 147 K C 1.895 178.415 176.600 -0.134 0.000 1.049 147 K CA 2.000 58.262 56.287 -0.041 0.000 0.929 147 K CB -0.562 31.947 32.500 0.014 0.000 0.714 147 K HN 0.531 nan 8.250 nan 0.000 0.440 148 E N 0.565 120.680 120.200 -0.140 0.000 2.409 148 E HA -0.091 4.259 4.350 0.000 0.000 0.198 148 E C 1.485 177.982 176.600 -0.171 0.000 1.024 148 E CA 0.828 57.141 56.400 -0.145 0.000 0.861 148 E CB -0.034 29.576 29.700 -0.150 0.000 0.788 148 E HN 0.248 nan 8.360 nan 0.000 0.521 149 A N 1.118 123.802 122.820 -0.227 0.000 2.218 149 A HA 0.382 4.702 4.320 0.000 0.000 0.209 149 A C 1.826 179.255 177.584 -0.257 0.000 1.168 149 A CA 0.553 52.444 52.037 -0.243 0.000 0.804 149 A CB -0.072 18.753 19.000 -0.291 0.000 0.834 149 A HN 0.484 nan 8.150 nan 0.000 0.482 150 G N -2.191 106.452 108.800 -0.262 0.000 2.154 150 G HA2 0.071 4.031 3.960 0.000 0.000 0.186 150 G HA3 0.071 4.031 3.960 0.000 0.000 0.186 150 G C 0.501 175.239 174.900 -0.270 0.000 1.000 150 G CA -0.021 44.949 45.100 -0.217 0.000 0.664 150 G HN 1.275 nan 8.290 nan 0.000 0.513 151 G N -0.384 108.137 108.800 -0.465 0.000 2.412 151 G HA2 0.637 4.597 3.960 0.000 0.000 0.318 151 G HA3 0.637 4.597 3.960 0.000 0.000 0.318 151 G C -0.120 174.771 174.900 -0.016 0.000 1.146 151 G CA 0.337 45.154 45.100 -0.471 0.000 0.882 151 G HN 0.438 nan 8.290 nan 0.000 0.501 152 T N 0.215 114.864 114.554 0.158 0.000 2.907 152 T HA 0.567 4.917 4.350 0.000 0.000 0.284 152 T C 0.007 174.852 174.700 0.242 0.000 1.004 152 T CA -0.295 61.901 62.100 0.159 0.000 1.063 152 T CB 1.766 70.687 68.868 0.089 0.000 0.992 152 T HN 0.318 nan 8.240 nan 0.000 0.483 153 V N 2.644 122.648 119.914 0.149 0.000 3.074 153 V HA 0.784 4.904 4.120 0.000 0.000 0.314 153 V C 0.309 176.431 176.094 0.046 0.000 1.117 153 V CA -1.007 61.348 62.300 0.092 0.000 1.014 153 V CB 1.766 33.634 31.823 0.075 0.000 1.057 153 V HN 1.027 nan 8.190 nan 0.000 0.438 154 R N 0.000 120.512 120.500 0.019 0.000 2.786 154 R HA 0.000 4.340 4.340 0.000 0.000 0.208 154 R CA 0.000 56.107 56.100 0.011 0.000 0.921 154 R CB 0.000 30.308 30.300 0.013 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535