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 1nqu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 Q N 4.396 124.200 119.800 0.006 0.000 2.296 2 Q HA 0.555 4.895 4.340 -0.000 0.000 0.262 2 Q C -1.095 174.908 176.000 0.004 0.000 0.981 2 Q CA 0.226 56.017 55.803 -0.020 0.000 0.905 2 Q CB 1.199 29.957 28.738 0.033 0.000 1.186 2 Q HN 0.553 nan 8.270 nan 0.000 0.399 3 I N 3.024 123.545 120.570 -0.081 0.000 2.436 3 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 3 I C -1.179 174.880 176.117 -0.096 0.000 1.010 3 I CA -0.865 60.426 61.300 -0.014 0.000 1.098 3 I CB 1.078 39.070 38.000 -0.013 0.000 1.266 3 I HN 0.525 nan 8.210 nan 0.000 0.434 4 Y N 4.826 125.126 120.300 0.000 0.000 2.352 4 Y HA 0.509 5.059 4.550 -0.000 0.000 0.339 4 Y C 0.109 176.020 175.900 0.017 0.000 0.992 4 Y CA -0.588 57.513 58.100 0.002 0.000 1.100 4 Y CB 1.711 40.165 38.460 -0.011 0.000 1.192 4 Y HN 0.551 nan 8.280 nan 0.000 0.458 5 E N 0.779 121.078 120.200 0.164 0.000 2.430 5 E HA 0.744 5.094 4.350 -0.000 0.000 0.279 5 E C -1.229 175.437 176.600 0.111 0.000 1.003 5 E CA -1.483 54.991 56.400 0.123 0.000 0.801 5 E CB 1.855 31.603 29.700 0.080 0.000 1.313 5 E HN 0.706 nan 8.360 nan 0.000 0.459 6 G N 1.277 110.135 108.800 0.098 0.000 2.372 6 G HA2 0.423 4.383 3.960 -0.000 0.000 0.323 6 G HA3 0.423 4.383 3.960 -0.000 0.000 0.323 6 G C -0.606 174.330 174.900 0.061 0.000 1.152 6 G CA -0.703 44.448 45.100 0.085 0.000 0.906 6 G HN 0.338 nan 8.290 nan 0.000 0.460 7 K N 1.040 121.474 120.400 0.056 0.000 2.140 7 K HA 0.319 4.639 4.320 -0.000 0.000 0.237 7 K C 0.638 177.264 176.600 0.043 0.000 1.045 7 K CA -0.480 55.838 56.287 0.051 0.000 0.896 7 K CB 1.063 33.593 32.500 0.051 0.000 1.122 7 K HN 0.283 nan 8.250 nan 0.000 0.503 8 L N 0.885 122.140 121.223 0.053 0.000 2.857 8 L HA 0.089 4.429 4.340 -0.000 0.000 0.249 8 L C 0.208 177.142 176.870 0.106 0.000 1.172 8 L CA -0.255 54.604 54.840 0.031 0.000 0.980 8 L CB 0.360 42.448 42.059 0.047 0.000 1.299 8 L HN 0.700 nan 8.230 nan 0.000 0.535 9 T N -2.114 112.504 114.554 0.107 0.000 2.856 9 T HA 0.507 4.857 4.350 -0.000 0.000 0.292 9 T C 0.709 175.473 174.700 0.107 0.000 0.980 9 T CA -0.277 61.896 62.100 0.122 0.000 1.091 9 T CB 2.472 71.392 68.868 0.086 0.000 0.936 9 T HN 0.134 nan 8.240 nan 0.000 0.503 10 A N 1.670 124.568 122.820 0.130 0.000 2.503 10 A HA 0.308 4.628 4.320 -0.000 0.000 0.263 10 A C 0.659 178.318 177.584 0.124 0.000 1.258 10 A CA -0.512 51.618 52.037 0.155 0.000 0.936 10 A CB -0.395 18.728 19.000 0.205 0.000 1.070 10 A HN 0.924 nan 8.150 nan 0.000 0.522 11 E N 0.096 120.347 120.200 0.084 0.000 2.558 11 E HA 0.253 4.603 4.350 -0.000 0.000 0.255 11 E C 1.341 177.962 176.600 0.035 0.000 0.968 11 E CA 0.938 57.371 56.400 0.057 0.000 0.939 11 E CB 0.040 29.765 29.700 0.043 0.000 0.921 11 E HN 0.779 nan 8.360 nan 0.000 0.477 12 G N 3.775 112.589 108.800 0.022 0.000 2.212 12 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.266 12 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.266 12 G C 0.269 175.137 174.900 -0.053 0.000 0.978 12 G CA 0.368 45.463 45.100 -0.008 0.000 0.632 12 G HN 0.482 nan 8.290 nan 0.000 0.537 13 L N 0.091 121.274 121.223 -0.066 0.000 2.395 13 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 13 L C 0.899 177.536 176.870 -0.388 0.000 1.133 13 L CA -0.567 54.115 54.840 -0.262 0.000 0.812 13 L CB 0.955 42.848 42.059 -0.277 0.000 1.125 13 L HN 0.140 nan 8.230 nan 0.000 0.452 14 R N 2.306 122.444 120.500 -0.603 0.000 2.480 14 R HA 0.584 4.924 4.340 -0.000 0.000 0.306 14 R C -1.524 174.387 176.300 -0.648 0.000 0.958 14 R CA -0.396 55.452 56.100 -0.421 0.000 0.861 14 R CB 1.647 31.819 30.300 -0.214 0.000 1.171 14 R HN 0.276 nan 8.270 nan 0.000 0.445 15 F N 0.164 120.094 119.950 -0.032 0.000 2.532 15 F HA 0.589 5.116 4.527 -0.000 0.000 0.321 15 F C 0.915 176.695 175.800 -0.033 0.000 1.089 15 F CA -0.931 57.044 58.000 -0.041 0.000 0.926 15 F CB 2.302 41.271 39.000 -0.052 0.000 1.168 15 F HN 0.533 nan 8.300 nan 0.000 0.459 16 G N 2.642 111.530 108.800 0.146 0.000 2.379 16 G HA2 0.702 4.662 3.960 -0.000 0.000 0.327 16 G HA3 0.702 4.662 3.960 -0.000 0.000 0.327 16 G C -1.174 173.772 174.900 0.076 0.000 1.145 16 G CA -0.541 44.607 45.100 0.080 0.000 0.905 16 G HN 0.574 nan 8.290 nan 0.000 0.466 17 I N 1.863 122.462 120.570 0.049 0.000 2.436 17 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 17 I C -0.580 175.548 176.117 0.018 0.000 1.010 17 I CA -0.971 60.343 61.300 0.024 0.000 1.098 17 I CB 2.416 40.423 38.000 0.012 0.000 1.266 17 I HN 0.056 nan 8.210 nan 0.000 0.434 18 V N 5.518 125.439 119.914 0.011 0.000 2.384 18 V HA 0.727 4.847 4.120 -0.000 0.000 0.287 18 V C 0.069 176.170 176.094 0.011 0.000 1.020 18 V CA -0.443 61.864 62.300 0.012 0.000 0.850 18 V CB 1.413 33.240 31.823 0.007 0.000 0.987 18 V HN 0.817 nan 8.190 nan 0.000 0.436 19 A N 3.804 126.637 122.820 0.021 0.000 2.343 19 A HA 0.811 5.131 4.320 -0.000 0.000 0.308 19 A C 0.091 177.704 177.584 0.048 0.000 1.092 19 A CA -0.517 51.537 52.037 0.029 0.000 0.751 19 A CB 1.466 20.485 19.000 0.030 0.000 1.203 19 A HN 0.904 nan 8.150 nan 0.000 0.452 20 S N 1.933 117.670 115.700 0.061 0.000 2.617 20 S HA 0.439 4.909 4.470 -0.000 0.000 0.269 20 S C 0.705 175.381 174.600 0.127 0.000 1.292 20 S CA -0.643 57.614 58.200 0.096 0.000 1.010 20 S CB 1.212 64.477 63.200 0.109 0.000 0.944 20 S HN 0.708 nan 8.310 nan 0.000 0.536 21 R N -0.731 119.859 120.500 0.150 0.000 2.237 21 R HA 0.243 4.583 4.340 -0.000 0.000 0.195 21 R C 0.012 176.440 176.300 0.213 0.000 0.956 21 R CA -0.126 56.064 56.100 0.151 0.000 1.029 21 R CB -0.047 30.303 30.300 0.084 0.000 0.972 21 R HN 0.642 nan 8.270 nan 0.000 0.493 22 F N 3.063 123.072 119.950 0.098 0.000 2.607 22 F HA -0.095 4.432 4.527 -0.000 0.000 0.374 22 F C 0.485 176.344 175.800 0.099 0.000 1.104 22 F CA 0.498 58.559 58.000 0.102 0.000 1.296 22 F CB 0.400 39.457 39.000 0.095 0.000 1.085 22 F HN 0.178 nan 8.300 nan 0.000 0.584 23 N N 2.890 121.674 118.700 0.139 0.000 2.754 23 N HA -0.325 4.415 4.740 -0.000 0.000 0.248 23 N C 0.798 176.338 175.510 0.049 0.000 1.093 23 N CA 1.291 54.410 53.050 0.115 0.000 0.699 23 N CB -1.733 36.895 38.487 0.235 0.000 1.016 23 N HN 0.920 nan 8.380 nan 0.000 0.552 24 H N -1.667 117.417 119.070 0.023 0.000 2.457 24 H HA 0.137 4.693 4.556 -0.000 0.000 0.297 24 H C 1.860 177.198 175.328 0.016 0.000 1.092 24 H CA 1.847 57.909 56.048 0.023 0.000 1.309 24 H CB -0.151 29.616 29.762 0.008 0.000 1.382 24 H HN 0.338 nan 8.280 nan 0.000 0.535 25 A N 0.977 123.342 122.820 -0.758 0.000 2.019 25 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 25 A C 2.298 179.781 177.584 -0.168 0.000 1.164 25 A CA 1.475 53.226 52.037 -0.477 0.000 0.644 25 A CB -0.553 18.199 19.000 -0.413 0.000 0.805 25 A HN 0.509 nan 8.150 nan 0.000 0.449 26 L N -1.525 119.635 121.223 -0.105 0.000 2.200 26 L HA -0.009 4.331 4.340 -0.000 0.000 0.200 26 L C 2.385 179.256 176.870 0.002 0.000 1.072 26 L CA 0.376 55.196 54.840 -0.033 0.000 0.787 26 L CB -0.511 41.540 42.059 -0.012 0.000 0.957 26 L HN 0.154 nan 8.230 nan 0.000 0.459 27 V N 0.336 120.266 119.914 0.027 0.000 2.324 27 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 27 V C 2.031 178.156 176.094 0.051 0.000 1.060 27 V CA 1.978 64.307 62.300 0.049 0.000 1.042 27 V CB -0.568 31.306 31.823 0.085 0.000 0.650 27 V HN 0.436 nan 8.190 nan 0.000 0.450 28 D N -0.334 120.104 120.400 0.063 0.000 2.218 28 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 28 D C 2.382 178.710 176.300 0.047 0.000 0.976 28 D CA 0.791 54.833 54.000 0.069 0.000 0.853 28 D CB -0.244 40.618 40.800 0.103 0.000 0.939 28 D HN 0.353 nan 8.370 nan 0.000 0.481 29 R N 0.352 120.871 120.500 0.031 0.000 2.073 29 R HA 0.023 4.363 4.340 -0.000 0.000 0.229 29 R C 2.575 178.900 176.300 0.043 0.000 1.120 29 R CA 0.273 56.392 56.100 0.031 0.000 0.967 29 R CB -0.947 29.363 30.300 0.016 0.000 0.862 29 R HN 0.310 nan 8.270 nan 0.000 0.436 30 L N 0.492 121.737 121.223 0.037 0.000 2.046 30 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 30 L C 2.512 179.406 176.870 0.040 0.000 1.077 30 L CA 1.045 55.909 54.840 0.039 0.000 0.747 30 L CB -0.696 41.373 42.059 0.017 0.000 0.896 30 L HN -0.080 nan 8.230 nan 0.000 0.432 31 V N -0.045 119.889 119.914 0.034 0.000 2.343 31 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 31 V C 2.385 178.500 176.094 0.035 0.000 1.051 31 V CA 1.773 64.089 62.300 0.027 0.000 1.036 31 V CB -0.494 31.347 31.823 0.031 0.000 0.654 31 V HN 0.445 nan 8.190 nan 0.000 0.451 32 E N 0.352 120.581 120.200 0.049 0.000 2.085 32 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 32 E C 2.317 178.975 176.600 0.096 0.000 0.994 32 E CA 1.405 57.842 56.400 0.061 0.000 0.801 32 E CB -0.541 29.194 29.700 0.058 0.000 0.743 32 E HN 0.652 nan 8.360 nan 0.000 0.453 33 G N 0.929 109.805 108.800 0.127 0.000 2.418 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 33 G C 1.679 176.682 174.900 0.172 0.000 1.158 33 G CA 0.843 46.100 45.100 0.263 0.000 0.771 33 G HN 0.356 nan 8.290 nan 0.000 0.545 34 A N 0.791 123.629 122.820 0.030 0.000 1.877 34 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 34 A C 2.412 179.905 177.584 -0.152 0.000 1.186 34 A CA 1.356 53.325 52.037 -0.115 0.000 0.620 34 A CB -0.378 18.563 19.000 -0.098 0.000 0.822 34 A HN 0.374 nan 8.150 nan 0.000 0.443 35 I N -0.362 120.172 120.570 -0.060 0.000 2.179 35 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 35 I C 2.323 178.421 176.117 -0.031 0.000 1.088 35 I CA 1.869 63.141 61.300 -0.047 0.000 1.357 35 I CB -0.417 37.582 38.000 -0.002 0.000 1.051 35 I HN 0.415 nan 8.210 nan 0.000 0.409 36 D N 0.275 120.695 120.400 0.034 0.000 2.123 36 D HA -0.245 4.394 4.640 -0.000 0.000 0.196 36 D C 2.318 178.655 176.300 0.060 0.000 0.992 36 D CA 1.356 55.416 54.000 0.100 0.000 0.833 36 D CB -0.189 40.741 40.800 0.216 0.000 0.954 36 D HN 0.394 nan 8.370 nan 0.000 0.455 37 C N -0.310 118.896 119.300 -0.157 0.000 2.413 37 C HA -0.094 4.366 4.460 -0.000 0.000 0.276 37 C C 2.760 177.618 174.990 -0.221 0.000 1.236 37 C CA 0.624 59.331 59.018 -0.520 0.000 1.735 37 C CB -1.414 25.498 27.740 -1.381 0.000 2.031 37 C HN 0.439 nan 8.230 nan 0.000 0.474 38 I N 0.335 120.736 120.570 -0.283 0.000 2.142 38 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 38 I C 2.531 178.629 176.117 -0.033 0.000 1.078 38 I CA 1.737 62.896 61.300 -0.235 0.000 1.343 38 I CB -0.518 37.298 38.000 -0.307 0.000 1.046 38 I HN 0.192 nan 8.210 nan 0.000 0.405 39 V N 0.677 120.584 119.914 -0.012 0.000 2.343 39 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 39 V C 2.394 178.507 176.094 0.033 0.000 1.051 39 V CA 1.799 64.115 62.300 0.027 0.000 1.036 39 V CB -0.709 31.130 31.823 0.027 0.000 0.654 39 V HN 0.364 nan 8.190 nan 0.000 0.451 40 R N -1.080 119.439 120.500 0.032 0.000 2.276 40 R HA -0.009 4.331 4.340 -0.000 0.000 0.203 40 R C 1.656 177.894 176.300 -0.103 0.000 1.017 40 R CA 0.547 56.641 56.100 -0.011 0.000 1.010 40 R CB -0.165 30.144 30.300 0.015 0.000 0.900 40 R HN 0.619 nan 8.270 nan 0.000 0.469 41 H N -1.094 117.960 119.070 -0.026 0.000 2.539 41 H HA 0.150 4.706 4.556 -0.000 0.000 0.269 41 H C 1.135 176.465 175.328 0.005 0.000 0.980 41 H CA 0.752 56.785 56.048 -0.023 0.000 1.152 41 H CB 0.863 30.575 29.762 -0.083 0.000 1.407 41 H HN 0.421 nan 8.280 nan 0.000 0.564 42 G N -0.459 108.394 108.800 0.089 0.000 2.179 42 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 42 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 42 G C 0.754 175.705 174.900 0.086 0.000 0.990 42 G CA -0.170 44.974 45.100 0.073 0.000 0.646 42 G HN 0.691 nan 8.290 nan 0.000 0.517 43 G N -0.049 108.817 108.800 0.111 0.000 2.467 43 G HA2 0.528 4.488 3.960 -0.000 0.000 0.257 43 G HA3 0.528 4.488 3.960 -0.000 0.000 0.257 43 G C 0.193 175.151 174.900 0.095 0.000 1.227 43 G CA -0.481 44.702 45.100 0.139 0.000 0.835 43 G HN 0.449 nan 8.290 nan 0.000 0.556 44 R N 0.797 121.349 120.500 0.086 0.000 2.357 44 R HA 0.134 4.474 4.340 -0.000 0.000 0.296 44 R C 1.260 177.600 176.300 0.066 0.000 1.052 44 R CA -0.253 55.883 56.100 0.061 0.000 0.988 44 R CB 1.366 31.692 30.300 0.044 0.000 1.025 44 R HN 0.841 nan 8.270 nan 0.000 0.469 45 E N 1.837 122.067 120.200 0.049 0.000 2.153 45 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 45 E C 0.604 177.230 176.600 0.044 0.000 0.988 45 E CA 1.608 58.036 56.400 0.046 0.000 0.811 45 E CB -0.045 29.675 29.700 0.033 0.000 0.746 45 E HN 0.604 nan 8.360 nan 0.000 0.466 46 E N 0.513 120.735 120.200 0.036 0.000 2.333 46 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 46 E C 0.712 177.330 176.600 0.030 0.000 1.007 46 E CA 1.198 57.615 56.400 0.029 0.000 0.845 46 E CB -0.044 29.669 29.700 0.021 0.000 0.766 46 E HN 0.324 nan 8.360 nan 0.000 0.507 47 D N -0.247 120.178 120.400 0.042 0.000 2.342 47 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 47 D C -0.084 176.256 176.300 0.067 0.000 1.101 47 D CA 0.123 54.145 54.000 0.036 0.000 0.837 47 D CB 0.302 41.117 40.800 0.026 0.000 0.938 47 D HN 0.187 nan 8.370 nan 0.000 0.508 48 I N 0.495 121.115 120.570 0.083 0.000 2.392 48 I HA 0.162 4.332 4.170 -0.000 0.000 0.295 48 I C 0.195 176.347 176.117 0.059 0.000 0.985 48 I CA -0.157 61.203 61.300 0.100 0.000 1.221 48 I CB 1.813 39.867 38.000 0.089 0.000 1.366 48 I HN -0.357 nan 8.210 nan 0.000 0.467 49 T N 7.049 121.637 114.554 0.057 0.000 2.786 49 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 49 T C -0.661 174.060 174.700 0.036 0.000 0.992 49 T CA -0.366 61.756 62.100 0.036 0.000 0.954 49 T CB 1.245 70.128 68.868 0.025 0.000 0.934 49 T HN 0.219 nan 8.240 nan 0.000 0.440 50 L N 5.471 126.711 121.223 0.028 0.000 2.313 50 L HA 0.754 5.094 4.340 -0.000 0.000 0.283 50 L C -1.095 175.787 176.870 0.021 0.000 1.013 50 L CA -0.482 54.373 54.840 0.025 0.000 0.816 50 L CB 1.266 43.339 42.059 0.023 0.000 1.236 50 L HN 0.413 nan 8.230 nan 0.000 0.419 51 V N 5.893 125.819 119.914 0.020 0.000 2.448 51 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 51 V C -0.049 176.059 176.094 0.022 0.000 1.025 51 V CA -0.679 61.632 62.300 0.019 0.000 0.859 51 V CB 1.672 33.504 31.823 0.016 0.000 0.988 51 V HN 0.704 nan 8.190 nan 0.000 0.431 52 R N 3.137 123.652 120.500 0.024 0.000 2.407 52 R HA 0.806 5.146 4.340 -0.000 0.000 0.303 52 R C -0.731 175.591 176.300 0.037 0.000 0.981 52 R CA -0.530 55.588 56.100 0.031 0.000 0.905 52 R CB 2.055 32.371 30.300 0.027 0.000 1.099 52 R HN 0.650 nan 8.270 nan 0.000 0.459 53 V N 0.044 119.988 119.914 0.050 0.000 3.130 53 V HA 0.455 4.575 4.120 -0.000 0.000 0.310 53 V C -2.462 173.686 176.094 0.089 0.000 1.158 53 V CA -2.265 60.073 62.300 0.063 0.000 1.029 53 V CB 2.344 34.202 31.823 0.059 0.000 1.057 53 V HN 0.445 nan 8.190 nan 0.000 0.436 54 P HA 0.150 nan 4.420 nan 0.000 0.214 54 P C 0.625 178.045 177.300 0.200 0.000 1.163 54 P CA 2.112 65.297 63.100 0.141 0.000 0.883 54 P CB 0.008 31.794 31.700 0.143 0.000 0.788 55 G N -2.952 105.963 108.800 0.191 0.000 2.725 55 G HA2 0.329 4.289 3.960 -0.000 0.000 0.288 55 G HA3 0.329 4.289 3.960 -0.000 0.000 0.288 55 G C 0.571 175.549 174.900 0.130 0.000 1.399 55 G CA -0.128 45.085 45.100 0.188 0.000 0.859 55 G HN -0.198 nan 8.290 nan 0.000 0.479 56 S N -0.591 115.153 115.700 0.074 0.000 2.400 56 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 56 S C 1.615 176.256 174.600 0.068 0.000 1.025 56 S CA 1.441 59.665 58.200 0.040 0.000 0.993 56 S CB -0.305 62.885 63.200 -0.016 0.000 0.808 56 S HN 0.593 nan 8.310 nan 0.000 0.478 57 W N 2.277 123.541 121.300 -0.060 0.000 2.325 57 W HA -0.192 4.468 4.660 -0.000 0.000 0.299 57 W C 1.094 177.603 176.519 -0.017 0.000 1.215 57 W CA 1.630 58.947 57.345 -0.046 0.000 1.244 57 W CB -0.181 29.252 29.460 -0.046 0.000 1.140 57 W HN 0.325 nan 8.180 nan 0.000 0.523 58 E N 0.109 120.369 120.200 0.099 0.000 2.478 58 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 58 E C 1.918 178.499 176.600 -0.033 0.000 1.045 58 E CA 0.443 56.862 56.400 0.031 0.000 0.868 58 E CB -0.432 29.346 29.700 0.130 0.000 0.885 58 E HN 0.302 nan 8.360 nan 0.000 0.505 59 I N 1.244 121.790 120.570 -0.039 0.000 2.163 59 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 59 I C -0.801 175.277 176.117 -0.065 0.000 1.085 59 I CA 1.145 62.423 61.300 -0.035 0.000 1.347 59 I CB -1.112 36.876 38.000 -0.020 0.000 1.044 59 I HN 0.121 nan 8.210 nan 0.000 0.408 60 P HA -0.174 nan 4.420 nan 0.000 0.215 60 P C 2.024 179.264 177.300 -0.100 0.000 1.157 60 P CA 1.200 64.228 63.100 -0.121 0.000 0.868 60 P CB 0.006 31.591 31.700 -0.192 0.000 0.788 61 V N -0.272 119.574 119.914 -0.114 0.000 2.407 61 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 61 V C 2.146 178.216 176.094 -0.041 0.000 1.055 61 V CA 2.390 64.646 62.300 -0.073 0.000 1.049 61 V CB -1.363 30.421 31.823 -0.065 0.000 0.662 61 V HN 0.051 nan 8.190 nan 0.000 0.455 62 A N -0.388 122.413 122.820 -0.031 0.000 1.898 62 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 62 A C 2.408 179.982 177.584 -0.016 0.000 1.181 62 A CA 1.838 53.867 52.037 -0.014 0.000 0.620 62 A CB -0.898 18.100 19.000 -0.002 0.000 0.819 62 A HN 0.758 nan 8.150 nan 0.000 0.442 63 A N -0.358 122.449 122.820 -0.023 0.000 1.933 63 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 63 A C 2.364 179.934 177.584 -0.024 0.000 1.175 63 A CA 1.861 53.886 52.037 -0.019 0.000 0.628 63 A CB -1.318 17.669 19.000 -0.021 0.000 0.814 63 A HN 0.714 nan 8.150 nan 0.000 0.444 64 G N -0.457 108.324 108.800 -0.032 0.000 2.422 64 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 64 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 64 G C 1.391 176.278 174.900 -0.022 0.000 1.146 64 G CA 1.014 46.096 45.100 -0.031 0.000 0.769 64 G HN 0.481 nan 8.290 nan 0.000 0.547 65 E N 0.375 120.565 120.200 -0.018 0.000 2.072 65 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 65 E C 2.701 179.295 176.600 -0.011 0.000 0.985 65 E CA 0.300 56.692 56.400 -0.012 0.000 0.801 65 E CB -0.352 29.343 29.700 -0.008 0.000 0.750 65 E HN 0.413 nan 8.360 nan 0.000 0.452 66 L N 0.380 121.597 121.223 -0.010 0.000 2.056 66 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 66 L C 2.420 179.281 176.870 -0.015 0.000 1.078 66 L CA 1.048 55.882 54.840 -0.009 0.000 0.749 66 L CB -0.470 41.587 42.059 -0.003 0.000 0.901 66 L HN 0.058 nan 8.230 nan 0.000 0.433 67 A N -0.192 122.617 122.820 -0.018 0.000 2.067 67 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 67 A C 2.263 179.834 177.584 -0.021 0.000 1.158 67 A CA 1.101 53.123 52.037 -0.024 0.000 0.661 67 A CB -0.420 18.564 19.000 -0.028 0.000 0.801 67 A HN 0.330 nan 8.150 nan 0.000 0.452 68 R N -0.050 120.440 120.500 -0.017 0.000 2.276 68 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 68 R C -0.052 176.239 176.300 -0.014 0.000 1.017 68 R CA 0.350 56.442 56.100 -0.014 0.000 1.010 68 R CB -0.022 30.270 30.300 -0.012 0.000 0.900 68 R HN 0.401 nan 8.270 nan 0.000 0.469 69 K N 1.363 121.753 120.400 -0.016 0.000 2.368 69 K HA -0.041 4.279 4.320 -0.000 0.000 0.282 69 K C 0.881 177.468 176.600 -0.022 0.000 1.035 69 K CA -0.080 56.197 56.287 -0.017 0.000 0.973 69 K CB 0.951 33.440 32.500 -0.018 0.000 0.957 69 K HN 0.008 nan 8.250 nan 0.000 0.474 70 E N 2.750 122.939 120.200 -0.019 0.000 2.268 70 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 70 E C 0.263 176.845 176.600 -0.030 0.000 0.995 70 E CA 1.270 57.658 56.400 -0.020 0.000 0.836 70 E CB 0.282 29.973 29.700 -0.014 0.000 0.763 70 E HN 0.640 nan 8.360 nan 0.000 0.491 71 D N 0.004 120.384 120.400 -0.034 0.000 2.336 71 D HA 0.033 4.673 4.640 -0.000 0.000 0.228 71 D C 0.353 176.613 176.300 -0.067 0.000 1.120 71 D CA -0.192 53.780 54.000 -0.046 0.000 0.839 71 D CB 0.005 40.784 40.800 -0.036 0.000 0.932 71 D HN 0.027 nan 8.370 nan 0.000 0.509 72 I N 1.527 122.056 120.570 -0.068 0.000 2.362 72 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 72 I C 0.372 176.418 176.117 -0.120 0.000 0.994 72 I CA -0.477 60.767 61.300 -0.094 0.000 1.158 72 I CB 1.954 39.921 38.000 -0.055 0.000 1.315 72 I HN -0.191 nan 8.210 nan 0.000 0.451 73 D N 4.794 125.070 120.400 -0.206 0.000 2.271 73 D HA 0.199 4.839 4.640 -0.000 0.000 0.206 73 D C 0.654 176.851 176.300 -0.172 0.000 0.967 73 D CA 0.732 54.611 54.000 -0.201 0.000 0.867 73 D CB 1.078 41.698 40.800 -0.300 0.000 0.960 73 D HN 0.609 nan 8.370 nan 0.000 0.509 74 A N -0.124 122.607 122.820 -0.147 0.000 2.605 74 A HA 0.531 4.851 4.320 -0.000 0.000 0.294 74 A C -1.406 176.207 177.584 0.049 0.000 1.062 74 A CA -0.581 51.430 52.037 -0.042 0.000 0.682 74 A CB 1.501 20.522 19.000 0.036 0.000 1.278 74 A HN -0.113 nan 8.150 nan 0.000 0.410 75 V N 1.522 121.452 119.914 0.027 0.000 2.555 75 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 75 V C -0.614 175.500 176.094 0.034 0.000 1.038 75 V CA -0.291 62.033 62.300 0.039 0.000 0.887 75 V CB 1.629 33.456 31.823 0.007 0.000 0.991 75 V HN 0.679 nan 8.190 nan 0.000 0.434 76 I N 3.637 124.225 120.570 0.031 0.000 2.362 76 I HA 0.673 4.843 4.170 -0.000 0.000 0.289 76 I C 0.324 176.440 176.117 -0.003 0.000 0.994 76 I CA -0.440 60.859 61.300 -0.001 0.000 1.158 76 I CB 1.762 39.735 38.000 -0.045 0.000 1.315 76 I HN 0.677 nan 8.210 nan 0.000 0.451 77 A N 8.164 130.985 122.820 0.002 0.000 2.274 77 A HA 0.818 5.138 4.320 -0.000 0.000 0.309 77 A C -0.484 177.067 177.584 -0.056 0.000 1.226 77 A CA -0.329 51.704 52.037 -0.007 0.000 0.853 77 A CB 0.314 19.334 19.000 0.034 0.000 1.146 77 A HN 0.692 nan 8.150 nan 0.000 0.518 78 I N 2.432 122.972 120.570 -0.048 0.000 2.478 78 I HA 0.653 4.823 4.170 -0.000 0.000 0.287 78 I C 0.450 176.542 176.117 -0.042 0.000 1.042 78 I CA -0.243 61.021 61.300 -0.060 0.000 1.067 78 I CB 2.308 40.290 38.000 -0.029 0.000 1.233 78 I HN 0.809 nan 8.210 nan 0.000 0.431 79 G N 4.439 113.199 108.800 -0.067 0.000 2.608 79 G HA2 0.638 4.598 3.960 -0.000 0.000 0.291 79 G HA3 0.638 4.598 3.960 -0.000 0.000 0.291 79 G C -1.989 172.895 174.900 -0.027 0.000 1.425 79 G CA -0.434 44.653 45.100 -0.022 0.000 0.787 79 G HN 0.247 nan 8.290 nan 0.000 0.484 80 V N 0.719 120.652 119.914 0.032 0.000 2.488 80 V HA 0.484 4.604 4.120 -0.000 0.000 0.293 80 V C -0.448 175.698 176.094 0.087 0.000 1.027 80 V CA -0.434 61.897 62.300 0.051 0.000 0.862 80 V CB 1.271 33.139 31.823 0.076 0.000 1.008 80 V HN 0.609 nan 8.190 nan 0.000 0.428 81 L N 6.134 127.405 121.223 0.079 0.000 2.307 81 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 81 L C -0.677 176.401 176.870 0.346 0.000 1.023 81 L CA -0.250 54.679 54.840 0.148 0.000 0.810 81 L CB 1.703 43.747 42.059 -0.026 0.000 1.231 81 L HN 0.496 nan 8.230 nan 0.000 0.423 82 I N 3.310 124.079 120.570 0.332 0.000 2.498 82 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 82 I C -0.046 176.090 176.117 0.032 0.000 1.032 82 I CA -0.725 60.674 61.300 0.164 0.000 1.073 82 I CB 2.037 40.099 38.000 0.103 0.000 1.251 82 I HN 0.562 nan 8.210 nan 0.000 0.426 83 R N 3.568 123.772 120.500 -0.494 0.000 2.522 83 R HA 0.339 4.679 4.340 -0.000 0.000 0.284 83 R C 0.267 176.447 176.300 -0.200 0.000 1.032 83 R CA 0.242 55.935 56.100 -0.677 0.000 1.049 83 R CB 0.680 30.399 30.300 -0.968 0.000 0.956 83 R HN 0.905 nan 8.270 nan 0.000 0.422 84 G N 1.358 110.125 108.800 -0.056 0.000 2.736 84 G HA2 0.388 4.348 3.960 -0.000 0.000 0.229 84 G HA3 0.388 4.348 3.960 -0.000 0.000 0.229 84 G C 0.363 175.257 174.900 -0.010 0.000 1.380 84 G CA 0.116 45.221 45.100 0.008 0.000 1.040 84 G HN 0.694 nan 8.290 nan 0.000 0.568 85 A N -1.221 121.607 122.820 0.013 0.000 2.014 85 A HA 0.281 4.601 4.320 -0.000 0.000 0.218 85 A C 1.673 179.272 177.584 0.024 0.000 1.163 85 A CA 1.958 53.999 52.037 0.008 0.000 0.652 85 A CB -0.817 18.189 19.000 0.010 0.000 0.808 85 A HN 1.040 nan 8.150 nan 0.000 0.449 86 T N -4.145 110.441 114.554 0.053 0.000 2.937 86 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 86 T C -2.197 172.579 174.700 0.126 0.000 1.012 86 T CA -1.551 60.600 62.100 0.085 0.000 0.997 86 T CB 1.360 70.284 68.868 0.094 0.000 1.136 86 T HN -0.004 nan 8.240 nan 0.000 0.551 87 P HA 0.049 nan 4.420 nan 0.000 0.247 87 P C 1.105 178.536 177.300 0.218 0.000 1.225 87 P CA 0.390 63.573 63.100 0.138 0.000 0.768 87 P CB -0.422 31.362 31.700 0.139 0.000 1.020 88 H N -0.562 118.617 119.070 0.182 0.000 2.321 88 H HA -0.204 4.352 4.556 -0.000 0.000 0.295 88 H C 1.658 177.083 175.328 0.161 0.000 1.102 88 H CA 1.519 57.682 56.048 0.191 0.000 1.266 88 H CB -0.398 29.427 29.762 0.105 0.000 1.363 88 H HN 0.117 nan 8.280 nan 0.000 0.492 89 F N 1.925 121.892 119.950 0.029 0.000 2.115 89 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 89 F C 2.115 177.854 175.800 -0.102 0.000 1.092 89 F CA 1.982 59.951 58.000 -0.051 0.000 1.245 89 F CB -0.262 38.724 39.000 -0.024 0.000 0.995 89 F HN 0.137 nan 8.300 nan 0.000 0.481 90 D N -0.431 119.980 120.400 0.018 0.000 2.097 90 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 90 D C 2.101 178.185 176.300 -0.360 0.000 0.989 90 D CA 1.792 55.650 54.000 -0.237 0.000 0.827 90 D CB -0.685 39.895 40.800 -0.367 0.000 0.966 90 D HN 0.388 nan 8.370 nan 0.000 0.456 91 Y N 0.863 121.139 120.300 -0.040 0.000 2.263 91 Y HA 0.001 4.551 4.550 -0.000 0.000 0.292 91 Y C 2.471 178.362 175.900 -0.015 0.000 1.130 91 Y CA 0.280 58.363 58.100 -0.028 0.000 1.179 91 Y CB -0.519 37.922 38.460 -0.031 0.000 0.998 91 Y HN -0.033 nan 8.280 nan 0.000 0.532 92 I N -0.514 120.057 120.570 0.002 0.000 2.202 92 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 92 I C 2.582 178.663 176.117 -0.060 0.000 1.091 92 I CA 1.176 62.509 61.300 0.056 0.000 1.368 92 I CB -0.676 37.279 38.000 -0.075 0.000 1.058 92 I HN 0.156 nan 8.210 nan 0.000 0.410 93 A N 0.178 122.837 122.820 -0.270 0.000 1.902 93 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 93 A C 2.493 179.996 177.584 -0.136 0.000 1.181 93 A CA 2.211 54.074 52.037 -0.290 0.000 0.623 93 A CB -0.733 17.902 19.000 -0.608 0.000 0.818 93 A HN 0.380 nan 8.150 nan 0.000 0.443 94 S N -0.290 115.342 115.700 -0.113 0.000 2.356 94 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 94 S C 1.913 176.488 174.600 -0.042 0.000 1.032 94 S CA 1.438 59.604 58.200 -0.058 0.000 1.005 94 S CB -0.262 62.929 63.200 -0.015 0.000 0.867 94 S HN 0.595 nan 8.310 nan 0.000 0.449 95 E N 0.768 120.960 120.200 -0.014 0.000 2.152 95 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 95 E C 2.240 178.744 176.600 -0.160 0.000 0.983 95 E CA 0.453 56.802 56.400 -0.084 0.000 0.818 95 E CB -0.495 29.149 29.700 -0.093 0.000 0.758 95 E HN 0.340 nan 8.360 nan 0.000 0.467 96 V N 1.856 121.701 119.914 -0.115 0.000 2.358 96 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 96 V C 2.594 178.672 176.094 -0.027 0.000 1.047 96 V CA 1.946 64.193 62.300 -0.089 0.000 1.035 96 V CB -0.778 31.027 31.823 -0.030 0.000 0.658 96 V HN 0.323 nan 8.190 nan 0.000 0.452 97 S N 0.573 116.262 115.700 -0.018 0.000 2.355 97 S HA -0.288 4.182 4.470 -0.000 0.000 0.222 97 S C 2.054 176.552 174.600 -0.169 0.000 1.031 97 S CA 1.805 59.924 58.200 -0.134 0.000 0.993 97 S CB -0.474 62.592 63.200 -0.222 0.000 0.859 97 S HN 0.622 nan 8.310 nan 0.000 0.453 98 K N 1.636 121.959 120.400 -0.128 0.000 2.057 98 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 98 K C 2.298 178.831 176.600 -0.111 0.000 1.049 98 K CA 1.445 57.663 56.287 -0.114 0.000 0.931 98 K CB -1.044 31.404 32.500 -0.086 0.000 0.714 98 K HN 0.463 nan 8.250 nan 0.000 0.440 99 G N 1.537 110.263 108.800 -0.124 0.000 2.421 99 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 99 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 99 G C 1.538 176.380 174.900 -0.097 0.000 1.171 99 G CA 0.828 45.852 45.100 -0.126 0.000 0.775 99 G HN 0.229 nan 8.290 nan 0.000 0.543 100 L N 0.658 121.832 121.223 -0.082 0.000 2.046 100 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 100 L C 3.425 180.252 176.870 -0.072 0.000 1.077 100 L CA 1.056 55.864 54.840 -0.053 0.000 0.747 100 L CB -0.416 41.647 42.059 0.005 0.000 0.896 100 L HN 0.311 nan 8.230 nan 0.000 0.432 101 A N 0.211 122.967 122.820 -0.106 0.000 1.902 101 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 101 A C 2.022 179.561 177.584 -0.076 0.000 1.181 101 A CA 2.080 54.053 52.037 -0.107 0.000 0.623 101 A CB -0.815 18.101 19.000 -0.140 0.000 0.818 101 A HN 0.519 nan 8.150 nan 0.000 0.443 102 N N -0.292 118.363 118.700 -0.074 0.000 2.120 102 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 102 N C 1.664 177.145 175.510 -0.048 0.000 1.024 102 N CA 1.229 54.244 53.050 -0.058 0.000 0.852 102 N CB -0.259 38.191 38.487 -0.060 0.000 1.003 102 N HN 0.415 nan 8.380 nan 0.000 0.424 103 L N 0.206 121.397 121.223 -0.053 0.000 2.083 103 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 103 L C 2.618 179.466 176.870 -0.037 0.000 1.083 103 L CA 0.737 55.551 54.840 -0.044 0.000 0.752 103 L CB -0.429 41.602 42.059 -0.047 0.000 0.899 103 L HN 0.180 nan 8.230 nan 0.000 0.433 104 S N 0.032 115.706 115.700 -0.042 0.000 2.370 104 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 104 S C 1.964 176.553 174.600 -0.018 0.000 1.033 104 S CA 1.253 59.428 58.200 -0.042 0.000 1.011 104 S CB -0.155 63.011 63.200 -0.056 0.000 0.852 104 S HN 0.302 nan 8.310 nan 0.000 0.457 105 L N 0.899 122.112 121.223 -0.017 0.000 2.056 105 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 105 L C 2.771 179.642 176.870 0.000 0.000 1.078 105 L CA 1.744 56.583 54.840 -0.002 0.000 0.749 105 L CB -0.692 41.360 42.059 -0.013 0.000 0.901 105 L HN 0.465 nan 8.230 nan 0.000 0.433 106 E N 0.896 121.089 120.200 -0.011 0.000 2.077 106 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 106 E C 2.056 178.654 176.600 -0.003 0.000 0.989 106 E CA 1.149 57.543 56.400 -0.010 0.000 0.800 106 E CB 0.044 29.733 29.700 -0.018 0.000 0.746 106 E HN 0.479 nan 8.360 nan 0.000 0.452 107 L N 0.060 121.282 121.223 -0.003 0.000 2.592 107 L HA 0.228 4.568 4.340 -0.000 0.000 0.227 107 L C 0.263 177.149 176.870 0.026 0.000 1.127 107 L CA -0.095 54.746 54.840 0.003 0.000 0.884 107 L CB -0.007 42.047 42.059 -0.009 0.000 1.065 107 L HN 0.063 nan 8.230 nan 0.000 0.457 108 R N 1.086 121.613 120.500 0.045 0.000 3.251 108 R HA -0.201 4.139 4.340 -0.000 0.000 0.249 108 R C -0.072 176.328 176.300 0.166 0.000 0.949 108 R CA 0.656 56.827 56.100 0.118 0.000 0.645 108 R CB -1.557 28.805 30.300 0.102 0.000 1.065 108 R HN 0.298 nan 8.270 nan 0.000 0.452 109 K N 0.405 120.825 120.400 0.032 0.000 2.525 109 K HA 0.391 4.711 4.320 -0.000 0.000 0.254 109 K C -2.823 173.631 176.600 -0.243 0.000 0.934 109 K CA -2.298 53.927 56.287 -0.103 0.000 0.802 109 K CB 2.176 34.641 32.500 -0.058 0.000 1.295 109 K HN -0.278 nan 8.250 nan 0.000 0.433 110 P HA 0.145 nan 4.420 nan 0.000 0.267 110 P C -0.961 176.239 177.300 -0.167 0.000 1.205 110 P CA 0.122 63.008 63.100 -0.357 0.000 0.765 110 P CB 0.386 31.816 31.700 -0.451 0.000 0.828 111 I N 2.589 123.095 120.570 -0.106 0.000 2.439 111 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 111 I C 0.558 176.668 176.117 -0.011 0.000 1.021 111 I CA -0.575 60.699 61.300 -0.043 0.000 1.091 111 I CB 2.074 40.055 38.000 -0.032 0.000 1.242 111 I HN 0.285 nan 8.210 nan 0.000 0.439 112 T N 1.942 116.505 114.554 0.015 0.000 2.944 112 T HA 0.519 4.869 4.350 -0.000 0.000 0.284 112 T C -0.680 174.102 174.700 0.137 0.000 1.010 112 T CA -0.531 61.601 62.100 0.053 0.000 1.025 112 T CB 2.060 70.935 68.868 0.013 0.000 1.079 112 T HN 0.258 nan 8.240 nan 0.000 0.516 113 F N 1.635 121.563 119.950 -0.036 0.000 2.307 113 F HA 0.627 5.154 4.527 -0.000 0.000 0.369 113 F C 0.621 176.412 175.800 -0.015 0.000 1.076 113 F CA -1.377 56.606 58.000 -0.028 0.000 1.149 113 F CB 0.506 39.489 39.000 -0.028 0.000 1.410 113 F HN 0.853 nan 8.300 nan 0.000 0.481 114 G N 4.724 113.390 108.800 -0.223 0.000 3.959 114 G HA2 0.395 4.355 3.960 -0.000 0.000 0.298 114 G HA3 0.395 4.355 3.960 -0.000 0.000 0.298 114 G C -0.903 173.790 174.900 -0.346 0.000 1.211 114 G CA -0.142 44.823 45.100 -0.226 0.000 1.001 114 G HN 0.338 nan 8.290 nan 0.000 0.561 115 V N 1.860 121.338 119.914 -0.727 0.000 2.350 115 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 115 V C 0.337 176.146 176.094 -0.474 0.000 1.028 115 V CA -0.791 61.151 62.300 -0.597 0.000 0.860 115 V CB 1.366 32.777 31.823 -0.687 0.000 0.990 115 V HN 0.240 nan 8.190 nan 0.000 0.453 116 I N 4.842 125.287 120.570 -0.209 0.000 2.529 116 I HA 0.252 4.422 4.170 -0.000 0.000 0.284 116 I C 0.590 176.697 176.117 -0.017 0.000 1.082 116 I CA 0.346 61.593 61.300 -0.087 0.000 1.406 116 I CB 1.448 39.433 38.000 -0.025 0.000 1.405 116 I HN 0.754 nan 8.210 nan 0.000 0.548 117 T N 3.268 117.861 114.554 0.065 0.000 3.141 117 T HA 0.716 5.066 4.350 -0.000 0.000 0.377 117 T C -0.433 174.457 174.700 0.316 0.000 1.258 117 T CA -0.751 61.474 62.100 0.209 0.000 1.263 117 T CB 0.841 69.788 68.868 0.132 0.000 1.066 117 T HN 0.592 nan 8.240 nan 0.000 0.546 118 A N 1.846 124.833 122.820 0.278 0.000 2.312 118 A HA 0.657 4.977 4.320 -0.000 0.000 0.328 118 A C 0.806 178.340 177.584 -0.083 0.000 1.158 118 A CA -0.719 51.370 52.037 0.088 0.000 0.821 118 A CB 0.772 19.793 19.000 0.035 0.000 1.170 118 A HN 0.610 nan 8.150 nan 0.000 0.490 119 D N 0.265 120.585 120.400 -0.133 0.000 2.194 119 D HA 0.011 4.651 4.640 -0.000 0.000 0.204 119 D C 0.976 177.166 176.300 -0.183 0.000 0.964 119 D CA 2.117 55.970 54.000 -0.244 0.000 0.846 119 D CB 0.163 40.869 40.800 -0.156 0.000 0.962 119 D HN 0.736 nan 8.370 nan 0.000 0.490 120 T N -2.380 112.110 114.554 -0.107 0.000 2.916 120 T HA 0.322 4.672 4.350 -0.000 0.000 0.292 120 T C 0.870 175.541 174.700 -0.048 0.000 1.055 120 T CA -0.862 61.193 62.100 -0.075 0.000 1.009 120 T CB 2.064 70.894 68.868 -0.064 0.000 1.118 120 T HN -0.166 nan 8.240 nan 0.000 0.497 121 L N 0.974 122.178 121.223 -0.033 0.000 2.046 121 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 121 L C 2.550 179.401 176.870 -0.031 0.000 1.077 121 L CA 2.291 57.120 54.840 -0.019 0.000 0.747 121 L CB -0.960 41.092 42.059 -0.012 0.000 0.896 121 L HN 0.997 nan 8.230 nan 0.000 0.432 122 E N -0.909 119.267 120.200 -0.040 0.000 2.085 122 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 122 E C 2.157 178.713 176.600 -0.073 0.000 0.994 122 E CA 1.691 58.061 56.400 -0.049 0.000 0.801 122 E CB -0.180 29.491 29.700 -0.047 0.000 0.743 122 E HN 0.696 nan 8.360 nan 0.000 0.453 123 Q N -0.250 119.501 119.800 -0.083 0.000 2.124 123 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 123 Q C 2.166 178.113 176.000 -0.088 0.000 0.977 123 Q CA 1.413 57.147 55.803 -0.116 0.000 0.850 123 Q CB -0.149 28.534 28.738 -0.092 0.000 0.901 123 Q HN 0.388 nan 8.270 nan 0.000 0.429 124 A N 0.739 123.533 122.820 -0.044 0.000 1.898 124 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 124 A C 2.016 179.584 177.584 -0.026 0.000 1.181 124 A CA 1.112 53.137 52.037 -0.019 0.000 0.620 124 A CB -0.581 18.424 19.000 0.008 0.000 0.819 124 A HN 0.309 nan 8.150 nan 0.000 0.442 125 I N -0.330 120.220 120.570 -0.033 0.000 2.226 125 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 125 I C 2.428 178.527 176.117 -0.029 0.000 1.100 125 I CA 1.608 62.891 61.300 -0.028 0.000 1.374 125 I CB -0.487 37.496 38.000 -0.028 0.000 1.057 125 I HN 0.418 nan 8.210 nan 0.000 0.413 126 E N 0.621 120.785 120.200 -0.060 0.000 2.171 126 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 126 E C 1.988 178.585 176.600 -0.004 0.000 0.997 126 E CA 1.131 57.492 56.400 -0.065 0.000 0.810 126 E CB -0.060 29.481 29.700 -0.266 0.000 0.738 126 E HN 0.465 nan 8.360 nan 0.000 0.467 127 R N -0.534 119.954 120.500 -0.019 0.000 2.334 127 R HA 0.217 4.557 4.340 -0.000 0.000 0.216 127 R C 0.440 176.753 176.300 0.022 0.000 0.905 127 R CA 0.220 56.335 56.100 0.024 0.000 1.064 127 R CB 0.870 31.176 30.300 0.009 0.000 1.046 127 R HN -0.074 nan 8.270 nan 0.000 0.508 128 A N 0.549 123.375 122.820 0.010 0.000 3.106 128 A HA 0.491 4.811 4.320 -0.000 0.000 0.306 128 A C 0.746 178.336 177.584 0.010 0.000 1.192 128 A CA -0.000 52.043 52.037 0.011 0.000 0.994 128 A CB -0.052 18.949 19.000 0.002 0.000 1.107 128 A HN 0.297 nan 8.150 nan 0.000 0.585 129 G N -0.264 108.543 108.800 0.011 0.000 2.131 129 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 129 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 129 G C 0.503 175.398 174.900 -0.009 0.000 1.000 129 G CA 0.916 46.014 45.100 -0.003 0.000 0.680 129 G HN 1.611 nan 8.290 nan 0.000 0.514 130 T N -2.781 111.776 114.554 0.006 0.000 2.412 130 T HA 0.536 4.886 4.350 -0.000 0.000 0.202 130 T C 1.846 176.567 174.700 0.035 0.000 0.848 130 T CA 0.742 62.848 62.100 0.011 0.000 1.196 130 T CB 0.202 69.075 68.868 0.009 0.000 2.323 130 T HN 0.484 nan 8.240 nan 0.000 0.482 131 K N 0.415 120.860 120.400 0.076 0.000 2.362 131 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 131 K C 0.851 177.542 176.600 0.153 0.000 1.046 131 K CA 1.362 57.715 56.287 0.110 0.000 0.952 131 K CB -0.445 32.137 32.500 0.136 0.000 0.753 131 K HN 0.547 nan 8.250 nan 0.000 0.466 132 H N 0.388 119.446 119.070 -0.020 0.000 2.488 132 H HA 0.304 4.860 4.556 -0.000 0.000 0.294 132 H C 0.616 175.934 175.328 -0.017 0.000 1.088 132 H CA 0.374 56.414 56.048 -0.014 0.000 1.086 132 H CB 0.680 30.440 29.762 -0.003 0.000 1.569 132 H HN 0.563 nan 8.280 nan 0.000 0.548 133 G N 0.887 109.720 108.800 0.055 0.000 2.584 133 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.229 133 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.229 133 G C -0.524 174.387 174.900 0.019 0.000 1.320 133 G CA -0.307 44.792 45.100 -0.000 0.000 0.891 133 G HN 0.498 nan 8.290 nan 0.000 0.573 134 N N -0.005 118.712 118.700 0.029 0.000 2.519 134 N HA 0.369 5.109 4.740 -0.000 0.000 0.286 134 N C 0.749 176.327 175.510 0.113 0.000 1.079 134 N CA -0.463 52.626 53.050 0.065 0.000 0.878 134 N CB 1.791 40.322 38.487 0.072 0.000 1.375 134 N HN 0.587 nan 8.380 nan 0.000 0.514 135 K N 2.623 123.066 120.400 0.071 0.000 2.283 135 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 135 K C 1.610 178.238 176.600 0.047 0.000 1.048 135 K CA 1.626 57.944 56.287 0.051 0.000 0.948 135 K CB -0.403 32.095 32.500 -0.004 0.000 0.742 135 K HN 0.663 nan 8.250 nan 0.000 0.458 136 G N -0.542 108.293 108.800 0.058 0.000 2.402 136 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 136 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 136 G C 1.404 176.341 174.900 0.062 0.000 1.162 136 G CA 0.579 45.702 45.100 0.038 0.000 0.777 136 G HN 0.465 nan 8.290 nan 0.000 0.539 137 W N 1.447 122.723 121.300 -0.041 0.000 2.335 137 W HA -0.055 4.605 4.660 -0.000 0.000 0.311 137 W C 2.720 179.209 176.519 -0.051 0.000 1.213 137 W CA 1.770 59.092 57.345 -0.040 0.000 1.274 137 W CB 0.088 29.541 29.460 -0.013 0.000 1.148 137 W HN 0.340 nan 8.180 nan 0.000 0.498 138 E N -0.543 119.820 120.200 0.272 0.000 2.077 138 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 138 E C 2.257 178.864 176.600 0.012 0.000 0.989 138 E CA 1.385 57.882 56.400 0.162 0.000 0.800 138 E CB -0.612 29.179 29.700 0.151 0.000 0.746 138 E HN 0.288 nan 8.360 nan 0.000 0.452 139 A N 1.285 124.098 122.820 -0.012 0.000 1.969 139 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 139 A C 2.335 179.840 177.584 -0.132 0.000 1.169 139 A CA 1.473 53.481 52.037 -0.048 0.000 0.635 139 A CB -0.474 18.503 19.000 -0.039 0.000 0.810 139 A HN 0.283 nan 8.150 nan 0.000 0.445 140 A N -0.505 122.183 122.820 -0.219 0.000 1.898 140 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 140 A C 2.090 179.399 177.584 -0.458 0.000 1.181 140 A CA 1.567 53.371 52.037 -0.388 0.000 0.620 140 A CB -0.585 18.129 19.000 -0.477 0.000 0.819 140 A HN 0.573 nan 8.150 nan 0.000 0.442 141 L N -0.081 120.863 121.223 -0.465 0.000 2.046 141 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 141 L C 2.661 179.377 176.870 -0.256 0.000 1.077 141 L CA 2.452 57.009 54.840 -0.471 0.000 0.747 141 L CB -0.634 41.184 42.059 -0.402 0.000 0.896 141 L HN 0.376 nan 8.230 nan 0.000 0.432 142 S N -0.980 114.628 115.700 -0.154 0.000 2.368 142 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 142 S C 2.142 176.698 174.600 -0.073 0.000 1.030 142 S CA 1.235 59.387 58.200 -0.080 0.000 0.999 142 S CB -0.413 62.767 63.200 -0.034 0.000 0.844 142 S HN 0.616 nan 8.310 nan 0.000 0.459 143 A N 1.144 123.908 122.820 -0.093 0.000 1.930 143 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 143 A C 2.096 179.748 177.584 0.113 0.000 1.175 143 A CA 1.338 53.374 52.037 -0.001 0.000 0.627 143 A CB -0.706 18.300 19.000 0.009 0.000 0.815 143 A HN 0.627 nan 8.150 nan 0.000 0.443 144 I N -0.610 119.949 120.570 -0.019 0.000 2.179 144 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 144 I C 2.576 178.721 176.117 0.048 0.000 1.088 144 I CA 1.939 63.283 61.300 0.074 0.000 1.357 144 I CB -0.320 37.586 38.000 -0.157 0.000 1.051 144 I HN 0.538 nan 8.210 nan 0.000 0.409 145 E N 0.733 120.921 120.200 -0.019 0.000 2.051 145 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 145 E C 2.365 178.992 176.600 0.045 0.000 0.991 145 E CA 1.370 57.776 56.400 0.010 0.000 0.799 145 E CB 0.085 29.782 29.700 -0.004 0.000 0.748 145 E HN 0.267 nan 8.360 nan 0.000 0.449 146 M N 0.288 119.898 119.600 0.017 0.000 2.175 146 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 146 M C 2.425 178.720 176.300 -0.008 0.000 1.063 146 M CA 1.394 56.686 55.300 -0.014 0.000 1.119 146 M CB -1.023 31.495 32.600 -0.136 0.000 1.377 146 M HN 0.254 nan 8.290 nan 0.000 0.415 147 A N 0.840 123.662 122.820 0.003 0.000 1.902 147 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 147 A C 2.039 179.670 177.584 0.078 0.000 1.181 147 A CA 1.712 53.753 52.037 0.006 0.000 0.623 147 A CB -0.723 18.255 19.000 -0.036 0.000 0.818 147 A HN 0.468 nan 8.150 nan 0.000 0.443 148 N N -0.186 118.565 118.700 0.084 0.000 2.120 148 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 148 N C 1.662 177.253 175.510 0.136 0.000 1.024 148 N CA 1.529 54.634 53.050 0.092 0.000 0.852 148 N CB -0.569 37.964 38.487 0.076 0.000 1.003 148 N HN 0.434 nan 8.380 nan 0.000 0.424 149 L N 0.303 121.631 121.223 0.176 0.000 2.012 149 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 149 L C 1.803 178.833 176.870 0.266 0.000 1.073 149 L CA 1.596 56.573 54.840 0.230 0.000 0.748 149 L CB -0.848 41.374 42.059 0.272 0.000 0.891 149 L HN -0.046 nan 8.230 nan 0.000 0.431 150 F N 0.298 120.259 119.950 0.018 0.000 2.365 150 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 150 F C 2.298 178.104 175.800 0.009 0.000 1.090 150 F CA 0.990 58.990 58.000 -0.001 0.000 1.408 150 F CB -0.638 38.352 39.000 -0.017 0.000 1.060 150 F HN 0.134 nan 8.300 nan 0.000 0.534 151 K N -0.280 120.216 120.400 0.159 0.000 2.152 151 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 151 K C 2.058 178.698 176.600 0.066 0.000 1.048 151 K CA 1.765 58.104 56.287 0.087 0.000 0.933 151 K CB -0.242 32.299 32.500 0.069 0.000 0.721 151 K HN 0.317 nan 8.250 nan 0.000 0.447 152 S N -0.205 115.551 115.700 0.093 0.000 2.497 152 S HA 0.034 4.504 4.470 -0.000 0.000 0.221 152 S C 1.737 176.398 174.600 0.102 0.000 1.037 152 S CA -0.207 58.073 58.200 0.133 0.000 0.920 152 S CB -0.010 63.318 63.200 0.214 0.000 0.800 152 S HN 0.099 nan 8.310 nan 0.000 0.505 153 L N 1.578 122.753 121.223 -0.081 0.000 2.162 153 L HA 0.427 4.767 4.340 -0.000 0.000 0.205 153 L C 1.072 177.662 176.870 -0.465 0.000 1.086 153 L CA 0.976 55.563 54.840 -0.420 0.000 0.778 153 L CB -0.489 41.205 42.059 -0.609 0.000 0.928 153 L HN 0.204 nan 8.230 nan 0.000 0.446 154 R N 0.000 120.234 120.500 -0.444 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.891 56.100 -0.348 0.000 0.921 154 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535