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 2a6m_1_A DATA FIRST_RESID 4 DATA SEQUENCE AVLYKSNHNV VYSCKYHIVW CPKYRRKVLV GAVEMRLKEI IQEVAKELRV DATA SEQUENCE EIIEMQTDKD HIHILADIDP SFGVMKFIKT AKGRSSRILR QEFNHLKTKL DATA SEQUENCE PTLWTNSCFI STVGGAPLNV VKQYIENQQN 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.515 177.584 -0.115 0.000 1.274 4 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 4 A CB 0.000 18.925 19.000 -0.124 0.000 0.831 5 V N -1.266 118.559 119.914 -0.149 0.000 4.273 5 V HA 0.192 4.312 4.120 0.000 0.000 0.353 5 V C -0.674 175.323 176.094 -0.161 0.000 1.880 5 V CA 0.881 63.099 62.300 -0.137 0.000 1.609 5 V CB -0.820 30.959 31.823 -0.073 0.000 1.034 5 V HN 1.703 nan 8.190 nan 0.000 0.333 6 L N -0.885 120.235 121.223 -0.172 0.000 2.491 6 L HA 0.748 5.088 4.340 0.000 0.000 0.264 6 L C -0.565 176.129 176.870 -0.294 0.000 1.053 6 L CA -0.812 53.961 54.840 -0.111 0.000 0.858 6 L CB 0.467 42.508 42.059 -0.030 0.000 1.519 6 L HN 0.142 nan 8.230 nan 0.000 0.508 7 Y N -0.243 120.005 120.300 -0.087 0.000 2.393 7 Y HA 0.541 5.091 4.550 0.000 0.000 0.341 7 Y C 0.060 175.833 175.900 -0.212 0.000 0.988 7 Y CA -0.459 57.554 58.100 -0.145 0.000 1.078 7 Y CB 1.920 40.316 38.460 -0.106 0.000 1.203 7 Y HN 0.476 nan 8.280 nan 0.000 0.453 8 K N 0.967 121.182 120.400 -0.309 0.000 2.123 8 K HA 0.661 4.981 4.320 0.000 0.000 0.248 8 K C -0.619 175.671 176.600 -0.517 0.000 0.969 8 K CA -0.832 55.203 56.287 -0.420 0.000 0.882 8 K CB 1.748 33.927 32.500 -0.535 0.000 1.080 8 K HN 0.561 nan 8.250 nan 0.000 0.441 9 S N 1.536 117.098 115.700 -0.230 0.000 2.513 9 S HA 0.438 4.909 4.470 0.000 0.000 0.299 9 S C -1.377 173.289 174.600 0.109 0.000 1.087 9 S CA -0.757 57.413 58.200 -0.050 0.000 1.012 9 S CB 0.823 64.035 63.200 0.020 0.000 1.044 9 S HN 0.672 nan 8.310 nan 0.000 0.485 10 N N 1.961 120.821 118.700 0.266 0.000 2.324 10 N HA 0.257 4.997 4.740 0.000 0.000 0.285 10 N C 0.019 175.714 175.510 0.310 0.000 1.076 10 N CA -0.008 53.232 53.050 0.317 0.000 0.864 10 N CB 1.356 40.121 38.487 0.464 0.000 1.632 10 N HN 1.007 nan 8.380 nan 0.000 0.478 11 H N 3.264 122.405 119.070 0.118 0.000 1.544 11 H HA -0.247 4.310 4.556 0.000 0.000 0.090 11 H C -0.111 175.266 175.328 0.082 0.000 0.587 11 H CA 3.123 59.220 56.048 0.081 0.000 1.892 11 H CB -0.831 28.971 29.762 0.067 0.000 2.244 11 H HN 0.766 nan 8.280 nan 0.000 0.960 12 N N -1.221 117.589 118.700 0.183 0.000 1.863 12 N HA 0.107 4.847 4.740 0.000 0.000 0.226 12 N C -0.821 174.810 175.510 0.202 0.000 1.421 12 N CA 0.639 53.758 53.050 0.114 0.000 0.746 12 N CB 1.404 39.915 38.487 0.040 0.000 1.059 12 N HN 0.304 nan 8.380 nan 0.000 0.518 13 V N 2.033 122.097 119.914 0.250 0.000 2.546 13 V HA 0.463 4.583 4.120 0.000 0.000 0.284 13 V C -0.331 175.935 176.094 0.286 0.000 1.050 13 V CA -0.215 62.234 62.300 0.249 0.000 0.981 13 V CB 1.370 33.327 31.823 0.223 0.000 0.990 13 V HN -0.144 nan 8.190 nan 0.000 0.474 14 V N 8.772 128.808 119.914 0.202 0.000 2.398 14 V HA 0.617 4.737 4.120 0.000 0.000 0.286 14 V C -0.418 175.768 176.094 0.154 0.000 1.026 14 V CA -0.292 62.080 62.300 0.121 0.000 0.868 14 V CB 0.865 32.762 31.823 0.123 0.000 0.982 14 V HN 1.042 nan 8.190 nan 0.000 0.443 15 Y N 1.826 122.211 120.300 0.141 0.000 2.689 15 Y HA 0.844 5.394 4.550 0.000 0.000 0.333 15 Y C -0.416 175.542 175.900 0.097 0.000 1.190 15 Y CA -1.358 56.822 58.100 0.134 0.000 1.063 15 Y CB 2.025 40.520 38.460 0.059 0.000 1.294 15 Y HN 0.435 nan 8.280 nan 0.000 0.466 16 S N 0.857 116.670 115.700 0.190 0.000 2.382 16 S HA 0.513 4.983 4.470 0.000 0.000 0.228 16 S C -2.130 172.462 174.600 -0.013 0.000 0.996 16 S CA -0.469 57.659 58.200 -0.120 0.000 1.094 16 S CB -0.311 62.466 63.200 -0.705 0.000 1.209 16 S HN 0.879 nan 8.310 nan 0.000 0.420 17 C N 4.790 124.137 119.300 0.080 0.000 2.321 17 C HA 0.668 5.128 4.460 0.000 0.000 0.323 17 C C -0.170 174.758 174.990 -0.104 0.000 1.191 17 C CA -0.794 58.191 59.018 -0.054 0.000 1.455 17 C CB -0.132 27.663 27.740 0.093 0.000 2.083 17 C HN 0.824 nan 8.230 nan 0.000 0.442 18 K N 2.307 122.501 120.400 -0.344 0.000 2.316 18 K HA 0.806 5.126 4.320 0.000 0.000 0.251 18 K C -1.375 174.954 176.600 -0.453 0.000 0.934 18 K CA -0.372 55.773 56.287 -0.237 0.000 0.802 18 K CB 1.860 34.243 32.500 -0.195 0.000 1.171 18 K HN 0.550 nan 8.250 nan 0.000 0.426 19 Y N -0.386 119.831 120.300 -0.139 0.000 2.615 19 Y HA 0.355 4.905 4.550 0.000 0.000 0.341 19 Y C -0.236 175.561 175.900 -0.171 0.000 1.089 19 Y CA -1.052 56.981 58.100 -0.112 0.000 1.049 19 Y CB 1.397 39.832 38.460 -0.043 0.000 1.296 19 Y HN 0.449 nan 8.280 nan 0.000 0.470 20 H N 1.974 121.176 119.070 0.220 0.000 2.467 20 H HA 0.569 5.126 4.556 0.000 0.000 0.326 20 H C -1.213 174.224 175.328 0.181 0.000 1.094 20 H CA -0.370 55.791 56.048 0.188 0.000 1.253 20 H CB 1.403 31.367 29.762 0.337 0.000 1.439 20 H HN 0.444 nan 8.280 nan 0.000 0.479 21 I N 3.476 124.138 120.570 0.152 0.000 2.498 21 I HA 0.280 4.451 4.170 0.000 0.000 0.290 21 I C -0.406 175.780 176.117 0.116 0.000 1.032 21 I CA -0.559 60.846 61.300 0.175 0.000 1.073 21 I CB 2.023 40.119 38.000 0.160 0.000 1.251 21 I HN 0.158 nan 8.210 nan 0.000 0.426 22 V N 4.947 125.020 119.914 0.264 0.000 2.888 22 V HA 0.701 4.821 4.120 0.000 0.000 0.309 22 V C -1.470 174.779 176.094 0.259 0.000 1.114 22 V CA -0.549 61.844 62.300 0.156 0.000 0.940 22 V CB 2.052 33.986 31.823 0.185 0.000 1.021 22 V HN 0.901 nan 8.190 nan 0.000 0.426 23 W N 3.224 124.535 121.300 0.018 0.000 3.137 23 W HA 0.836 5.496 4.660 0.000 0.000 0.324 23 W C -1.425 175.101 176.519 0.011 0.000 1.253 23 W CA -1.138 56.184 57.345 -0.039 0.000 1.183 23 W CB 0.698 30.028 29.460 -0.217 0.000 1.424 23 W HN 0.630 nan 8.180 nan 0.000 0.566 24 C N 1.212 120.762 119.300 0.417 0.000 2.971 24 C HA 0.788 5.249 4.460 0.000 0.000 0.310 24 C C -2.214 173.122 174.990 0.577 0.000 1.285 24 C CA -1.736 57.520 59.018 0.397 0.000 1.593 24 C CB 1.790 29.689 27.740 0.264 0.000 2.076 24 C HN 0.447 nan 8.230 nan 0.000 0.472 25 P HA 0.208 nan 4.420 nan 0.000 0.272 25 P C -0.682 176.720 177.300 0.171 0.000 1.230 25 P CA -0.219 63.086 63.100 0.341 0.000 0.788 25 P CB 0.493 32.294 31.700 0.167 0.000 0.949 26 K N 1.671 122.071 120.400 -0.001 0.000 2.485 26 K HA -0.045 4.275 4.320 0.000 0.000 0.277 26 K C -0.021 176.521 176.600 -0.098 0.000 0.990 26 K CA 0.567 56.740 56.287 -0.190 0.000 0.994 26 K CB -0.852 31.368 32.500 -0.466 0.000 0.906 26 K HN 0.525 nan 8.250 nan 0.000 0.488 27 Y N 1.524 121.861 120.300 0.062 0.000 4.787 27 Y HA -0.429 4.121 4.550 0.000 0.000 0.224 27 Y C 0.592 176.526 175.900 0.058 0.000 1.017 27 Y CA 0.718 58.848 58.100 0.049 0.000 1.949 27 Y CB -1.237 37.242 38.460 0.031 0.000 1.605 27 Y HN 0.816 nan 8.280 nan 0.000 0.587 28 R N -1.185 119.432 120.500 0.195 0.000 3.953 28 R HA -0.204 4.136 4.340 0.000 0.000 0.340 28 R C -0.098 176.286 176.300 0.140 0.000 1.195 28 R CA 0.983 57.180 56.100 0.161 0.000 0.929 28 R CB -0.985 29.398 30.300 0.139 0.000 1.402 28 R HN 0.251 nan 8.270 nan 0.000 0.540 29 R N 1.790 122.375 120.500 0.142 0.000 2.523 29 R HA -0.073 4.268 4.340 0.000 0.000 0.281 29 R C 0.422 176.773 176.300 0.084 0.000 0.969 29 R CA 0.595 56.761 56.100 0.109 0.000 1.093 29 R CB 0.228 30.584 30.300 0.095 0.000 0.917 29 R HN -0.012 nan 8.270 nan 0.000 0.408 30 K N 2.383 122.826 120.400 0.072 0.000 2.480 30 K HA 0.034 4.354 4.320 0.000 0.000 0.241 30 K C 1.207 177.835 176.600 0.046 0.000 1.261 30 K CA 0.029 56.350 56.287 0.057 0.000 1.193 30 K CB -0.154 32.374 32.500 0.047 0.000 1.598 30 K HN 0.464 nan 8.250 nan 0.000 0.278 31 V N -2.202 117.736 119.914 0.040 0.000 3.650 31 V HA 0.199 4.319 4.120 0.000 0.000 0.271 31 V C 0.514 176.608 176.094 -0.001 0.000 1.281 31 V CA 0.026 62.346 62.300 0.032 0.000 1.120 31 V CB -0.451 31.369 31.823 -0.006 0.000 0.856 31 V HN 0.326 nan 8.190 nan 0.000 0.443 32 L N 3.704 124.928 121.223 0.003 0.000 2.384 32 L HA 0.469 4.809 4.340 0.000 0.000 0.258 32 L C -0.074 176.782 176.870 -0.023 0.000 1.266 32 L CA 0.050 54.882 54.840 -0.013 0.000 1.162 32 L CB -0.068 41.990 42.059 -0.001 0.000 1.375 32 L HN 0.478 nan 8.230 nan 0.000 0.420 33 V N -1.646 118.255 119.914 -0.022 0.000 3.130 33 V HA 0.924 5.044 4.120 0.000 0.000 0.308 33 V C 0.694 176.788 176.094 0.000 0.000 1.413 33 V CA -0.190 62.105 62.300 -0.009 0.000 1.053 33 V CB 0.813 32.637 31.823 0.003 0.000 1.075 33 V HN 0.563 nan 8.190 nan 0.000 0.465 34 G N 0.392 109.203 108.800 0.018 0.000 2.568 34 G HA2 -0.050 3.910 3.960 0.000 0.000 0.334 34 G HA3 -0.050 3.910 3.960 0.000 0.000 0.334 34 G C 1.222 176.161 174.900 0.065 0.000 1.348 34 G CA 1.890 47.017 45.100 0.046 0.000 0.949 34 G HN 2.453 nan 8.290 nan 0.000 0.532 35 A N -1.585 121.319 122.820 0.139 0.000 2.076 35 A HA 0.150 4.470 4.320 0.000 0.000 0.220 35 A C 2.713 180.380 177.584 0.139 0.000 1.160 35 A CA 2.907 55.075 52.037 0.219 0.000 0.653 35 A CB -0.455 18.777 19.000 0.386 0.000 0.801 35 A HN 1.317 nan 8.150 nan 0.000 0.455 36 V N 0.044 119.885 119.914 -0.121 0.000 2.307 36 V HA -0.278 3.842 4.120 0.000 0.000 0.245 36 V C 2.546 178.543 176.094 -0.161 0.000 1.045 36 V CA 2.275 64.301 62.300 -0.457 0.000 1.024 36 V CB -0.681 30.850 31.823 -0.488 0.000 0.651 36 V HN 0.842 nan 8.190 nan 0.000 0.449 37 E N -0.208 119.950 120.200 -0.069 0.000 2.038 37 E HA -0.269 4.081 4.350 0.000 0.000 0.195 37 E C 2.316 178.919 176.600 0.004 0.000 1.000 37 E CA 1.755 58.141 56.400 -0.025 0.000 0.803 37 E CB -0.152 29.537 29.700 -0.019 0.000 0.750 37 E HN 0.367 nan 8.360 nan 0.000 0.448 38 M N 0.386 120.000 119.600 0.024 0.000 2.117 38 M HA -0.139 4.342 4.480 0.000 0.000 0.262 38 M C 2.481 178.818 176.300 0.062 0.000 1.065 38 M CA 1.441 56.767 55.300 0.044 0.000 1.114 38 M CB -0.977 31.658 32.600 0.058 0.000 1.361 38 M HN 0.062 nan 8.290 nan 0.000 0.408 39 R N 0.906 121.456 120.500 0.082 0.000 2.073 39 R HA -0.139 4.201 4.340 0.000 0.000 0.234 39 R C 2.091 178.447 176.300 0.092 0.000 1.134 39 R CA 1.291 57.458 56.100 0.112 0.000 0.952 39 R CB -1.030 29.382 30.300 0.186 0.000 0.850 39 R HN 0.280 nan 8.270 nan 0.000 0.433 40 L N 1.075 122.342 121.223 0.073 0.000 2.013 40 L HA -0.199 4.141 4.340 0.000 0.000 0.212 40 L C 1.693 178.619 176.870 0.093 0.000 1.073 40 L CA 2.008 56.914 54.840 0.110 0.000 0.753 40 L CB -0.444 41.689 42.059 0.122 0.000 0.890 40 L HN 0.161 nan 8.230 nan 0.000 0.432 41 K N -0.464 119.972 120.400 0.060 0.000 2.063 41 K HA -0.195 4.125 4.320 0.000 0.000 0.208 41 K C 1.953 178.590 176.600 0.061 0.000 1.048 41 K CA 1.958 58.273 56.287 0.048 0.000 0.928 41 K CB -0.238 32.280 32.500 0.029 0.000 0.713 41 K HN 0.534 nan 8.250 nan 0.000 0.442 42 E N 0.765 121.004 120.200 0.066 0.000 2.077 42 E HA -0.174 4.176 4.350 0.000 0.000 0.193 42 E C 2.096 178.740 176.600 0.075 0.000 0.989 42 E CA 1.056 57.495 56.400 0.065 0.000 0.800 42 E CB -0.174 29.566 29.700 0.067 0.000 0.746 42 E HN 0.266 nan 8.360 nan 0.000 0.452 43 I N 1.102 121.726 120.570 0.089 0.000 2.127 43 I HA -0.300 3.870 4.170 0.000 0.000 0.241 43 I C 2.416 178.593 176.117 0.100 0.000 1.075 43 I CA 1.172 62.529 61.300 0.094 0.000 1.334 43 I CB -0.265 37.803 38.000 0.114 0.000 1.040 43 I HN 0.095 nan 8.210 nan 0.000 0.405 44 I N 0.344 120.984 120.570 0.117 0.000 2.151 44 I HA -0.367 3.804 4.170 0.000 0.000 0.243 44 I C 2.666 178.881 176.117 0.163 0.000 1.080 44 I CA 1.643 63.033 61.300 0.150 0.000 1.339 44 I CB -0.528 37.560 38.000 0.148 0.000 1.039 44 I HN 0.331 nan 8.210 nan 0.000 0.409 45 Q N 0.269 120.135 119.800 0.109 0.000 2.096 45 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 45 Q C 2.181 178.226 176.000 0.074 0.000 0.982 45 Q CA 1.292 57.144 55.803 0.081 0.000 0.850 45 Q CB -0.204 28.566 28.738 0.052 0.000 0.901 45 Q HN 0.450 nan 8.270 nan 0.000 0.422 46 E N 0.338 120.580 120.200 0.071 0.000 2.077 46 E HA -0.132 4.219 4.350 0.000 0.000 0.193 46 E C 2.184 178.825 176.600 0.067 0.000 0.989 46 E CA 0.880 57.315 56.400 0.058 0.000 0.800 46 E CB -0.260 29.472 29.700 0.053 0.000 0.746 46 E HN 0.176 nan 8.360 nan 0.000 0.452 47 V N 1.472 121.446 119.914 0.099 0.000 2.515 47 V HA -0.209 3.911 4.120 0.000 0.000 0.250 47 V C 2.371 178.577 176.094 0.187 0.000 1.058 47 V CA 1.531 63.904 62.300 0.122 0.000 1.064 47 V CB -0.798 31.082 31.823 0.095 0.000 0.675 47 V HN 0.231 nan 8.190 nan 0.000 0.461 48 A N 0.008 122.953 122.820 0.208 0.000 1.877 48 A HA -0.236 4.084 4.320 0.000 0.000 0.216 48 A C 2.287 179.845 177.584 -0.044 0.000 1.186 48 A CA 1.942 54.025 52.037 0.077 0.000 0.620 48 A CB -0.406 18.604 19.000 0.015 0.000 0.822 48 A HN 0.537 nan 8.150 nan 0.000 0.443 49 K N -0.416 119.973 120.400 -0.019 0.000 2.001 49 K HA -0.222 4.099 4.320 0.000 0.000 0.214 49 K C 2.016 178.566 176.600 -0.082 0.000 1.050 49 K CA 1.852 58.110 56.287 -0.047 0.000 0.934 49 K CB -0.319 32.173 32.500 -0.014 0.000 0.718 49 K HN 0.594 nan 8.250 nan 0.000 0.443 50 E N 0.437 120.609 120.200 -0.045 0.000 2.114 50 E HA -0.202 4.148 4.350 0.000 0.000 0.199 50 E C 0.962 177.455 176.600 -0.178 0.000 1.008 50 E CA 1.277 57.646 56.400 -0.052 0.000 0.810 50 E CB -0.005 29.700 29.700 0.007 0.000 0.739 50 E HN 0.091 nan 8.360 nan 0.000 0.456 51 L N 0.235 121.312 121.223 -0.244 0.000 2.848 51 L HA 0.206 4.546 4.340 0.000 0.000 0.240 51 L C -0.071 176.278 176.870 -0.868 0.000 1.232 51 L CA 0.167 54.642 54.840 -0.608 0.000 1.031 51 L CB -0.202 41.746 42.059 -0.185 0.000 1.338 51 L HN -0.033 nan 8.230 nan 0.000 0.509 52 R N -0.372 119.778 120.500 -0.585 0.000 3.158 52 R HA -0.146 4.195 4.340 0.000 0.000 0.244 52 R C -0.754 175.351 176.300 -0.326 0.000 0.900 52 R CA 0.163 56.022 56.100 -0.402 0.000 0.618 52 R CB -1.320 28.737 30.300 -0.405 0.000 1.061 52 R HN 0.103 nan 8.270 nan 0.000 0.471 53 V N 1.181 120.913 119.914 -0.304 0.000 2.448 53 V HA 0.205 4.325 4.120 0.000 0.000 0.295 53 V C 0.430 176.378 176.094 -0.243 0.000 1.025 53 V CA -0.498 61.591 62.300 -0.351 0.000 0.859 53 V CB 1.861 33.282 31.823 -0.669 0.000 0.988 53 V HN 0.231 nan 8.190 nan 0.000 0.431 54 E N 4.580 124.670 120.200 -0.184 0.000 2.197 54 E HA 0.421 4.771 4.350 0.000 0.000 0.281 54 E C -0.997 175.524 176.600 -0.130 0.000 0.995 54 E CA -0.671 55.656 56.400 -0.121 0.000 0.808 54 E CB 1.716 31.370 29.700 -0.076 0.000 1.093 54 E HN 0.374 nan 8.360 nan 0.000 0.394 55 I N 5.083 125.596 120.570 -0.096 0.000 2.307 55 I HA 0.113 4.283 4.170 0.000 0.000 0.289 55 I C 1.167 177.256 176.117 -0.046 0.000 1.021 55 I CA 0.083 61.338 61.300 -0.076 0.000 1.224 55 I CB 0.740 38.715 38.000 -0.042 0.000 1.376 55 I HN 0.664 nan 8.210 nan 0.000 0.470 56 I N 4.159 124.701 120.570 -0.047 0.000 2.233 56 I HA -0.079 4.091 4.170 0.000 0.000 0.243 56 I C 0.964 177.081 176.117 -0.000 0.000 1.093 56 I CA 1.102 62.386 61.300 -0.027 0.000 1.380 56 I CB 0.260 38.239 38.000 -0.035 0.000 1.067 56 I HN 0.606 nan 8.210 nan 0.000 0.413 57 E N 0.613 120.821 120.200 0.013 0.000 2.352 57 E HA 0.487 4.837 4.350 0.000 0.000 0.280 57 E C -1.307 175.325 176.600 0.053 0.000 0.930 57 E CA -0.600 55.831 56.400 0.052 0.000 0.765 57 E CB 2.164 31.927 29.700 0.106 0.000 1.219 57 E HN 0.030 nan 8.360 nan 0.000 0.434 58 M N 3.522 123.153 119.600 0.051 0.000 2.322 58 M HA 0.408 4.888 4.480 0.000 0.000 0.286 58 M C -2.175 174.145 176.300 0.034 0.000 1.111 58 M CA -0.358 54.958 55.300 0.026 0.000 0.941 58 M CB 2.067 34.660 32.600 -0.011 0.000 1.671 58 M HN 0.452 nan 8.290 nan 0.000 0.470 59 Q N 2.383 122.204 119.800 0.035 0.000 2.386 59 Q HA 0.464 4.804 4.340 0.000 0.000 0.274 59 Q C -1.501 174.442 176.000 -0.095 0.000 1.011 59 Q CA -0.290 55.509 55.803 -0.007 0.000 0.867 59 Q CB 2.774 31.527 28.738 0.026 0.000 1.409 59 Q HN 0.888 nan 8.270 nan 0.000 0.395 60 T N -1.385 113.085 114.554 -0.140 0.000 2.823 60 T HA 0.541 4.891 4.350 0.000 0.000 0.279 60 T C -0.247 174.297 174.700 -0.259 0.000 0.998 60 T CA -0.676 61.275 62.100 -0.249 0.000 0.994 60 T CB 1.473 70.245 68.868 -0.161 0.000 0.960 60 T HN 0.386 nan 8.240 nan 0.000 0.448 61 D N 1.514 121.640 120.400 -0.457 0.000 2.886 61 D HA 0.295 4.935 4.640 0.000 0.000 0.355 61 D C 0.834 177.045 176.300 -0.149 0.000 1.274 61 D CA -0.595 53.261 54.000 -0.241 0.000 0.836 61 D CB -0.329 40.418 40.800 -0.088 0.000 1.109 61 D HN 0.808 nan 8.370 nan 0.000 0.488 62 K N -0.273 120.060 120.400 -0.112 0.000 7.382 62 K HA -0.252 4.068 4.320 0.000 0.000 0.476 62 K C 0.334 176.938 176.600 0.006 0.000 0.371 62 K CA 2.076 58.344 56.287 -0.033 0.000 1.942 62 K CB -1.089 31.413 32.500 0.003 0.000 0.717 62 K HN 0.441 nan 8.250 nan 0.000 0.835 63 D N 0.398 120.826 120.400 0.047 0.000 2.462 63 D HA 0.045 4.685 4.640 0.000 0.000 0.221 63 D C 0.226 176.646 176.300 0.199 0.000 1.173 63 D CA 0.047 54.124 54.000 0.129 0.000 0.831 63 D CB -0.062 40.827 40.800 0.148 0.000 1.001 63 D HN 0.599 nan 8.370 nan 0.000 0.499 64 H N -2.027 117.058 119.070 0.025 0.000 2.987 64 H HA 0.503 5.059 4.556 0.001 0.000 0.316 64 H C -2.040 173.213 175.328 -0.126 0.000 1.380 64 H CA -1.026 55.002 56.048 -0.033 0.000 1.160 64 H CB 0.571 30.312 29.762 -0.034 0.000 1.865 64 H HN -0.047 nan 8.280 nan 0.000 0.521 65 I N 2.295 122.674 120.570 -0.317 0.000 2.499 65 I HA 0.315 4.485 4.170 0.000 0.000 0.288 65 I C -1.282 174.660 176.117 -0.291 0.000 1.048 65 I CA -0.349 60.678 61.300 -0.454 0.000 1.062 65 I CB 1.359 38.896 38.000 -0.772 0.000 1.238 65 I HN 0.760 nan 8.210 nan 0.000 0.426 66 H N 8.269 127.230 119.070 -0.182 0.000 2.489 66 H HA 0.612 5.168 4.556 0.000 0.000 0.343 66 H C -1.666 173.633 175.328 -0.049 0.000 1.086 66 H CA -0.658 55.362 56.048 -0.046 0.000 1.198 66 H CB 1.518 31.330 29.762 0.083 0.000 1.490 66 H HN 0.589 nan 8.280 nan 0.000 0.504 67 I N 5.649 125.793 120.570 -0.711 0.000 2.498 67 I HA 0.147 4.317 4.170 0.000 0.000 0.290 67 I C -0.973 174.883 176.117 -0.434 0.000 1.032 67 I CA -1.034 60.008 61.300 -0.431 0.000 1.073 67 I CB 2.328 40.241 38.000 -0.146 0.000 1.251 67 I HN 0.320 nan 8.210 nan 0.000 0.426 68 L N 6.446 127.537 121.223 -0.220 0.000 2.287 68 L HA 0.887 5.227 4.340 0.000 0.000 0.287 68 L C -0.514 176.294 176.870 -0.103 0.000 1.022 68 L CA -0.141 54.610 54.840 -0.149 0.000 0.814 68 L CB 1.111 43.142 42.059 -0.046 0.000 1.217 68 L HN 0.734 nan 8.230 nan 0.000 0.420 69 A N 3.489 126.259 122.820 -0.085 0.000 2.449 69 A HA 0.553 4.873 4.320 0.000 0.000 0.302 69 A C -1.430 176.125 177.584 -0.048 0.000 1.048 69 A CA -0.663 51.315 52.037 -0.099 0.000 0.708 69 A CB 1.175 20.056 19.000 -0.197 0.000 1.274 69 A HN 0.717 nan 8.150 nan 0.000 0.410 70 D N 1.299 121.654 120.400 -0.075 0.000 2.313 70 D HA 0.544 5.184 4.640 0.000 0.000 0.239 70 D C -0.834 175.451 176.300 -0.025 0.000 1.142 70 D CA 0.106 54.090 54.000 -0.027 0.000 0.847 70 D CB 0.317 41.095 40.800 -0.037 0.000 1.082 70 D HN 0.298 nan 8.370 nan 0.000 0.480 71 I N 3.073 123.680 120.570 0.061 0.000 2.433 71 I HA 0.194 4.364 4.170 0.000 0.000 0.292 71 I C -0.120 175.995 176.117 -0.004 0.000 1.001 71 I CA -0.956 60.343 61.300 -0.001 0.000 1.119 71 I CB 1.794 39.769 38.000 -0.042 0.000 1.289 71 I HN 0.337 nan 8.210 nan 0.000 0.438 72 D N 8.606 128.966 120.400 -0.067 0.000 2.382 72 D HA 0.076 4.716 4.640 0.000 0.000 0.259 72 D C -1.426 174.745 176.300 -0.214 0.000 1.224 72 D CA -1.818 52.028 54.000 -0.256 0.000 0.894 72 D CB 1.292 42.112 40.800 0.034 0.000 1.127 72 D HN 0.282 nan 8.370 nan 0.000 0.487 73 P HA -0.160 nan 4.420 nan 0.000 0.228 73 P C 1.141 178.361 177.300 -0.135 0.000 1.151 73 P CA 0.651 63.637 63.100 -0.191 0.000 0.770 73 P CB 0.159 31.738 31.700 -0.202 0.000 0.786 74 S N -0.395 115.219 115.700 -0.144 0.000 2.348 74 S HA -0.165 4.305 4.470 0.000 0.000 0.221 74 S C 1.846 176.303 174.600 -0.238 0.000 1.033 74 S CA 0.976 59.059 58.200 -0.196 0.000 1.010 74 S CB -1.617 61.440 63.200 -0.238 0.000 0.891 74 S HN 0.012 nan 8.310 nan 0.000 0.442 75 F N 2.614 122.505 119.950 -0.097 0.000 2.118 75 F HA 0.414 4.941 4.527 0.000 0.000 0.293 75 F C 1.879 177.639 175.800 -0.066 0.000 1.102 75 F CA 0.618 58.580 58.000 -0.063 0.000 1.247 75 F CB -1.020 37.955 39.000 -0.041 0.000 1.017 75 F HN 0.644 nan 8.300 nan 0.000 0.475 76 G N -0.319 108.554 108.800 0.122 0.000 2.629 76 G HA2 -0.109 3.852 3.960 0.000 0.000 0.686 76 G HA3 -0.109 3.852 3.960 0.000 0.000 0.686 76 G C 0.149 175.039 174.900 -0.017 0.000 1.232 76 G CA -0.460 44.646 45.100 0.010 0.000 0.803 76 G HN 0.239 nan 8.290 nan 0.000 0.638 77 V N 1.539 121.361 119.914 -0.154 0.000 2.407 77 V HA 0.018 4.138 4.120 0.000 0.000 0.245 77 V C 2.715 178.768 176.094 -0.069 0.000 1.041 77 V CA 2.853 65.018 62.300 -0.225 0.000 1.040 77 V CB -0.276 31.108 31.823 -0.731 0.000 0.671 77 V HN 0.945 nan 8.190 nan 0.000 0.455 78 M N 0.706 120.251 119.600 -0.092 0.000 2.117 78 M HA -0.151 4.329 4.480 0.000 0.000 0.262 78 M C 2.130 178.394 176.300 -0.061 0.000 1.065 78 M CA 2.402 57.655 55.300 -0.079 0.000 1.114 78 M CB -0.834 31.721 32.600 -0.075 0.000 1.361 78 M HN 0.369 nan 8.290 nan 0.000 0.408 79 K N -1.236 119.155 120.400 -0.014 0.000 2.097 79 K HA -0.213 4.107 4.320 0.000 0.000 0.206 79 K C 1.947 178.564 176.600 0.029 0.000 1.049 79 K CA 1.588 57.881 56.287 0.010 0.000 0.933 79 K CB -0.478 32.059 32.500 0.062 0.000 0.717 79 K HN 0.363 nan 8.250 nan 0.000 0.442 80 F N 1.462 121.369 119.950 -0.070 0.000 2.146 80 F HA -0.044 4.483 4.527 0.000 0.000 0.298 80 F C 1.621 177.365 175.800 -0.093 0.000 1.096 80 F CA 1.127 59.084 58.000 -0.072 0.000 1.275 80 F CB -0.134 38.817 39.000 -0.082 0.000 1.008 80 F HN -0.049 nan 8.300 nan 0.000 0.480 81 I N 0.517 120.886 120.570 -0.335 0.000 2.202 81 I HA -0.293 3.877 4.170 0.000 0.000 0.242 81 I C 2.358 178.153 176.117 -0.536 0.000 1.091 81 I CA 1.457 62.463 61.300 -0.489 0.000 1.368 81 I CB -0.539 37.318 38.000 -0.238 0.000 1.058 81 I HN 0.052 nan 8.210 nan 0.000 0.410 82 K N 0.286 120.483 120.400 -0.339 0.000 2.063 82 K HA -0.146 4.175 4.320 0.000 0.000 0.208 82 K C 2.098 178.527 176.600 -0.284 0.000 1.048 82 K CA 1.997 58.110 56.287 -0.290 0.000 0.928 82 K CB -0.418 31.978 32.500 -0.174 0.000 0.713 82 K HN 0.325 nan 8.250 nan 0.000 0.442 83 T N 1.082 115.488 114.554 -0.247 0.000 2.777 83 T HA -0.111 4.239 4.350 0.000 0.000 0.266 83 T C 2.044 176.590 174.700 -0.257 0.000 1.040 83 T CA 1.285 63.270 62.100 -0.190 0.000 1.141 83 T CB -0.227 68.576 68.868 -0.109 0.000 0.868 83 T HN 0.321 nan 8.240 nan 0.000 0.444 84 A N 1.824 124.370 122.820 -0.456 0.000 1.902 84 A HA -0.099 4.221 4.320 0.000 0.000 0.217 84 A C 2.274 179.625 177.584 -0.388 0.000 1.181 84 A CA 1.444 53.213 52.037 -0.447 0.000 0.623 84 A CB -0.359 18.202 19.000 -0.731 0.000 0.818 84 A HN 0.448 nan 8.150 nan 0.000 0.443 85 K N -0.881 119.121 120.400 -0.664 0.000 2.076 85 K HA -0.007 4.314 4.320 0.000 0.000 0.204 85 K C 2.173 178.717 176.600 -0.094 0.000 1.051 85 K CA 0.862 56.755 56.287 -0.656 0.000 0.949 85 K CB -0.372 31.472 32.500 -1.094 0.000 0.726 85 K HN 0.433 nan 8.250 nan 0.000 0.443 86 G N 1.535 110.251 108.800 -0.140 0.000 2.421 86 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 86 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 86 G C 1.606 176.508 174.900 0.004 0.000 1.171 86 G CA 0.771 45.845 45.100 -0.043 0.000 0.775 86 G HN 0.121 nan 8.290 nan 0.000 0.543 87 R N 1.385 121.876 120.500 -0.015 0.000 2.070 87 R HA -0.104 4.236 4.340 0.000 0.000 0.233 87 R C 3.037 179.382 176.300 0.074 0.000 1.137 87 R CA 2.224 58.336 56.100 0.019 0.000 0.945 87 R CB -0.736 29.565 30.300 0.003 0.000 0.845 87 R HN 0.428 nan 8.270 nan 0.000 0.430 88 S N -1.120 114.663 115.700 0.138 0.000 2.402 88 S HA -0.111 4.359 4.470 0.000 0.000 0.229 88 S C 2.150 176.872 174.600 0.203 0.000 1.021 88 S CA 1.230 59.567 58.200 0.229 0.000 0.974 88 S CB -0.565 62.871 63.200 0.393 0.000 0.800 88 S HN 0.360 nan 8.310 nan 0.000 0.484 89 S N 1.874 117.709 115.700 0.225 0.000 2.356 89 S HA -0.114 4.356 4.470 0.000 0.000 0.223 89 S C 2.237 176.807 174.600 -0.050 0.000 1.032 89 S CA 1.030 59.214 58.200 -0.027 0.000 1.005 89 S CB -0.555 62.624 63.200 -0.035 0.000 0.867 89 S HN 0.539 nan 8.310 nan 0.000 0.449 90 R N 0.792 121.293 120.500 0.001 0.000 2.073 90 R HA 0.071 4.411 4.340 0.000 0.000 0.229 90 R C 2.234 178.543 176.300 0.014 0.000 1.120 90 R CA 1.570 57.667 56.100 -0.005 0.000 0.967 90 R CB -0.853 29.449 30.300 0.003 0.000 0.862 90 R HN 0.577 nan 8.270 nan 0.000 0.436 91 I N 0.832 121.427 120.570 0.042 0.000 2.202 91 I HA -0.264 3.906 4.170 0.000 0.000 0.242 91 I C 2.357 178.533 176.117 0.098 0.000 1.091 91 I CA 0.939 62.279 61.300 0.067 0.000 1.368 91 I CB -0.218 37.832 38.000 0.083 0.000 1.058 91 I HN 0.102 nan 8.210 nan 0.000 0.410 92 L N 0.162 121.430 121.223 0.075 0.000 2.093 92 L HA -0.165 4.175 4.340 0.000 0.000 0.208 92 L C 2.708 179.619 176.870 0.068 0.000 1.085 92 L CA 1.321 56.203 54.840 0.071 0.000 0.755 92 L CB -0.516 41.486 42.059 -0.093 0.000 0.904 92 L HN 0.183 nan 8.230 nan 0.000 0.435 93 R N -0.429 120.054 120.500 -0.027 0.000 2.115 93 R HA -0.176 4.164 4.340 0.000 0.000 0.226 93 R C 2.269 178.579 176.300 0.017 0.000 1.100 93 R CA 1.085 57.158 56.100 -0.045 0.000 0.980 93 R CB -0.155 30.090 30.300 -0.093 0.000 0.875 93 R HN 0.408 nan 8.270 nan 0.000 0.445 94 Q N 0.956 120.776 119.800 0.033 0.000 2.172 94 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 94 Q C 1.183 177.202 176.000 0.032 0.000 0.964 94 Q CA 1.338 57.157 55.803 0.026 0.000 0.855 94 Q CB 0.326 29.076 28.738 0.020 0.000 0.918 94 Q HN 0.390 nan 8.270 nan 0.000 0.444 95 E N -0.873 119.380 120.200 0.089 0.000 2.318 95 E HA 0.028 4.378 4.350 0.000 0.000 0.193 95 E C -0.621 175.852 176.600 -0.211 0.000 0.998 95 E CA 0.050 56.433 56.400 -0.028 0.000 0.859 95 E CB 0.455 30.172 29.700 0.028 0.000 0.812 95 E HN 0.166 nan 8.360 nan 0.000 0.492 96 F N 1.014 120.951 119.950 -0.022 0.000 2.460 96 F HA 0.235 4.763 4.527 0.001 0.000 0.341 96 F C 1.032 176.809 175.800 -0.039 0.000 1.130 96 F CA -1.088 56.913 58.000 0.003 0.000 0.962 96 F CB 0.954 39.922 39.000 -0.053 0.000 1.171 96 F HN -0.202 nan 8.300 nan 0.000 0.436 97 N N 2.227 121.022 118.700 0.159 0.000 2.244 97 N HA -0.216 4.524 4.740 0.000 0.000 0.183 97 N C 1.958 177.537 175.510 0.115 0.000 1.016 97 N CA 1.405 54.514 53.050 0.100 0.000 0.866 97 N CB -0.132 38.401 38.487 0.077 0.000 0.980 97 N HN 0.779 nan 8.380 nan 0.000 0.430 98 H N -0.135 118.986 119.070 0.086 0.000 2.545 98 H HA 0.015 4.571 4.556 0.000 0.000 0.282 98 H C 1.770 177.114 175.328 0.026 0.000 1.020 98 H CA 0.390 56.471 56.048 0.055 0.000 1.243 98 H CB -0.338 29.462 29.762 0.063 0.000 1.377 98 H HN 0.271 nan 8.280 nan 0.000 0.581 99 L N -0.148 120.838 121.223 -0.396 0.000 2.513 99 L HA 0.105 4.445 4.340 0.000 0.000 0.222 99 L C 2.625 179.382 176.870 -0.188 0.000 1.096 99 L CA 0.330 54.951 54.840 -0.365 0.000 0.857 99 L CB 0.110 41.898 42.059 -0.452 0.000 1.026 99 L HN 0.144 nan 8.230 nan 0.000 0.469 100 K N 0.417 120.753 120.400 -0.106 0.000 2.102 100 K HA -0.072 4.248 4.320 0.000 0.000 0.206 100 K C 2.064 178.641 176.600 -0.038 0.000 1.031 100 K CA 1.487 57.734 56.287 -0.066 0.000 0.962 100 K CB 0.052 32.532 32.500 -0.034 0.000 0.811 100 K HN 0.168 nan 8.250 nan 0.000 0.453 101 T N -0.630 113.919 114.554 -0.008 0.000 3.055 101 T HA 0.046 4.396 4.350 0.000 0.000 0.265 101 T C 1.245 175.955 174.700 0.017 0.000 1.111 101 T CA 0.428 62.532 62.100 0.008 0.000 1.118 101 T CB 0.078 68.960 68.868 0.022 0.000 0.909 101 T HN -0.014 nan 8.240 nan 0.000 0.501 102 K N 1.528 121.941 120.400 0.022 0.000 2.401 102 K HA 0.579 4.899 4.320 0.000 0.000 0.176 102 K C 0.490 177.100 176.600 0.017 0.000 1.109 102 K CA 0.450 56.758 56.287 0.035 0.000 1.146 102 K CB -0.492 32.038 32.500 0.049 0.000 1.600 102 K HN 0.550 nan 8.250 nan 0.000 0.474 103 L N -4.425 116.804 121.223 0.010 0.000 2.892 103 L HA 0.410 4.750 4.340 0.000 0.000 0.269 103 L C -2.381 174.457 176.870 -0.053 0.000 1.058 103 L CA -1.696 53.139 54.840 -0.008 0.000 0.923 103 L CB 1.190 43.264 42.059 0.025 0.000 1.518 103 L HN 0.281 nan 8.230 nan 0.000 0.402 104 P HA -0.269 nan 4.420 nan 0.000 0.193 104 P C -0.020 177.216 177.300 -0.106 0.000 0.576 104 P CA 2.589 65.647 63.100 -0.070 0.000 0.906 104 P CB -0.976 30.690 31.700 -0.057 0.000 0.444 105 T N -6.684 107.775 114.554 -0.159 0.000 2.853 105 T HA 0.540 4.890 4.350 0.000 0.000 0.311 105 T C 0.370 174.893 174.700 -0.295 0.000 1.307 105 T CA -0.972 61.012 62.100 -0.193 0.000 1.019 105 T CB 1.031 69.810 68.868 -0.148 0.000 1.264 105 T HN -0.006 nan 8.240 nan 0.000 0.497 106 L N -0.653 120.299 121.223 -0.452 0.000 2.034 106 L HA 0.295 4.635 4.340 0.000 0.000 0.203 106 L C 0.462 176.948 176.870 -0.639 0.000 1.074 106 L CA 0.784 55.174 54.840 -0.751 0.000 0.748 106 L CB -0.002 41.273 42.059 -1.307 0.000 0.905 106 L HN 0.668 nan 8.230 nan 0.000 0.439 107 W N -0.473 120.779 121.300 -0.080 0.000 2.353 107 W HA 0.335 4.995 4.660 0.000 0.000 0.377 107 W C 0.798 177.255 176.519 -0.103 0.000 1.375 107 W CA -0.727 56.576 57.345 -0.070 0.000 1.503 107 W CB 0.143 29.512 29.460 -0.151 0.000 1.345 107 W HN -0.050 nan 8.180 nan 0.000 0.683 108 T N -2.234 112.444 114.554 0.208 0.000 2.892 108 T HA 0.271 4.621 4.350 0.000 0.000 0.280 108 T C 0.304 175.033 174.700 0.048 0.000 1.004 108 T CA -0.849 61.293 62.100 0.070 0.000 0.950 108 T CB 0.592 69.504 68.868 0.073 0.000 1.309 108 T HN 0.358 nan 8.240 nan 0.000 0.592 109 N N 0.586 119.297 118.700 0.018 0.000 2.295 109 N HA 0.219 4.959 4.740 0.000 0.000 0.221 109 N C -0.274 175.233 175.510 -0.005 0.000 1.129 109 N CA -0.008 53.038 53.050 -0.007 0.000 0.836 109 N CB 0.509 38.991 38.487 -0.008 0.000 1.040 109 N HN 0.537 nan 8.380 nan 0.000 0.494 110 S N 0.256 115.968 115.700 0.020 0.000 2.599 110 S HA 0.727 5.198 4.470 0.000 0.000 0.294 110 S C -0.493 174.146 174.600 0.065 0.000 1.094 110 S CA -0.583 57.643 58.200 0.043 0.000 0.931 110 S CB 1.256 64.502 63.200 0.078 0.000 1.093 110 S HN 0.374 nan 8.310 nan 0.000 0.488 111 C N 1.879 121.231 119.300 0.088 0.000 3.288 111 C HA 0.861 5.321 4.460 0.000 0.000 0.318 111 C C -1.440 173.673 174.990 0.206 0.000 1.356 111 C CA -1.144 57.971 59.018 0.160 0.000 1.359 111 C CB 0.313 28.102 27.740 0.082 0.000 1.688 111 C HN 0.856 nan 8.230 nan 0.000 0.467 112 F N 1.823 121.840 119.950 0.111 0.000 2.493 112 F HA 0.864 5.391 4.527 0.000 0.000 0.329 112 F C -1.066 174.802 175.800 0.114 0.000 1.126 112 F CA -0.856 57.201 58.000 0.095 0.000 0.937 112 F CB 1.016 40.068 39.000 0.087 0.000 1.146 112 F HN 0.603 nan 8.300 nan 0.000 0.442 113 I N 4.684 124.911 120.570 -0.572 0.000 2.498 113 I HA 0.475 4.645 4.170 0.000 0.000 0.290 113 I C -0.697 175.165 176.117 -0.426 0.000 1.032 113 I CA -0.444 60.684 61.300 -0.287 0.000 1.073 113 I CB 2.057 39.984 38.000 -0.122 0.000 1.251 113 I HN 0.496 nan 8.210 nan 0.000 0.426 114 S N 3.454 119.122 115.700 -0.054 0.000 2.619 114 S HA 0.639 5.109 4.470 0.000 0.000 0.280 114 S C -0.368 174.328 174.600 0.159 0.000 1.150 114 S CA -0.581 57.648 58.200 0.047 0.000 0.978 114 S CB 0.843 64.183 63.200 0.233 0.000 1.041 114 S HN 0.735 nan 8.310 nan 0.000 0.485 115 T N 1.619 116.203 114.554 0.050 0.000 2.918 115 T HA 0.618 4.968 4.350 0.000 0.000 0.302 115 T C -0.089 174.565 174.700 -0.078 0.000 1.045 115 T CA -0.546 61.470 62.100 -0.139 0.000 1.114 115 T CB 0.850 69.602 68.868 -0.194 0.000 0.965 115 T HN 0.443 nan 8.240 nan 0.000 0.540 116 V N 1.678 121.480 119.914 -0.186 0.000 2.588 116 V HA 0.885 5.006 4.120 0.000 0.000 0.304 116 V C 0.499 176.513 176.094 -0.133 0.000 1.042 116 V CA -0.202 62.033 62.300 -0.108 0.000 0.877 116 V CB 1.434 33.162 31.823 -0.157 0.000 0.996 116 V HN 1.490 nan 8.190 nan 0.000 0.425 117 G N 2.316 111.073 108.800 -0.071 0.000 2.361 117 G HA2 0.554 4.515 3.960 0.000 0.000 0.299 117 G HA3 0.554 4.515 3.960 0.000 0.000 0.299 117 G C -0.709 174.177 174.900 -0.024 0.000 1.544 117 G CA -0.033 45.026 45.100 -0.067 0.000 0.860 117 G HN 1.025 nan 8.290 nan 0.000 0.610 118 G N -0.655 108.140 108.800 -0.008 0.000 2.389 118 G HA2 0.774 4.734 3.960 0.000 0.000 0.328 118 G HA3 0.774 4.734 3.960 0.000 0.000 0.328 118 G C 0.544 175.464 174.900 0.033 0.000 1.133 118 G CA 0.488 45.597 45.100 0.015 0.000 0.891 118 G HN 1.812 nan 8.290 nan 0.000 0.485 119 A N 2.703 125.540 122.820 0.028 0.000 2.584 119 A HA 0.423 4.743 4.320 0.000 0.000 0.239 119 A C -1.515 176.096 177.584 0.045 0.000 1.043 119 A CA -0.348 51.707 52.037 0.030 0.000 0.756 119 A CB -0.267 18.746 19.000 0.021 0.000 0.963 119 A HN 0.536 nan 8.150 nan 0.000 0.511 120 P HA 0.505 nan 4.420 nan 0.000 0.292 120 P C -0.129 177.179 177.300 0.012 0.000 1.287 120 P CA -0.288 62.837 63.100 0.041 0.000 0.800 120 P CB 1.481 33.202 31.700 0.035 0.000 0.945 121 L N 2.518 123.743 121.223 0.003 0.000 2.865 121 L HA 0.117 4.458 4.340 0.000 0.000 0.167 121 L C 2.236 179.100 176.870 -0.010 0.000 1.135 121 L CA 0.326 55.166 54.840 -0.000 0.000 0.895 121 L CB -0.565 41.498 42.059 0.007 0.000 1.643 121 L HN 0.292 nan 8.230 nan 0.000 0.518 122 N N 0.242 118.934 118.700 -0.013 0.000 2.250 122 N HA -0.141 4.599 4.740 0.000 0.000 0.181 122 N C 1.717 177.201 175.510 -0.042 0.000 1.017 122 N CA 0.818 53.856 53.050 -0.020 0.000 0.866 122 N CB -0.089 38.390 38.487 -0.013 0.000 0.985 122 N HN 0.100 nan 8.380 nan 0.000 0.429 123 V N 1.289 121.155 119.914 -0.079 0.000 2.392 123 V HA -0.198 3.922 4.120 0.000 0.000 0.249 123 V C 2.202 178.234 176.094 -0.104 0.000 1.059 123 V CA 1.254 63.454 62.300 -0.167 0.000 1.051 123 V CB -0.251 31.341 31.823 -0.384 0.000 0.658 123 V HN 0.249 nan 8.190 nan 0.000 0.455 124 V N 0.446 120.324 119.914 -0.060 0.000 2.223 124 V HA -0.282 3.838 4.120 0.000 0.000 0.244 124 V C 2.517 178.640 176.094 0.048 0.000 1.045 124 V CA 2.646 64.948 62.300 0.004 0.000 1.000 124 V CB -0.851 30.973 31.823 0.002 0.000 0.635 124 V HN 0.545 nan 8.190 nan 0.000 0.445 125 K N -0.282 120.127 120.400 0.015 0.000 2.218 125 K HA -0.289 4.031 4.320 0.000 0.000 0.205 125 K C 2.204 178.802 176.600 -0.002 0.000 1.046 125 K CA 1.783 58.075 56.287 0.009 0.000 0.933 125 K CB -0.210 32.289 32.500 -0.002 0.000 0.728 125 K HN 0.535 nan 8.250 nan 0.000 0.454 126 Q N 0.053 119.848 119.800 -0.008 0.000 2.049 126 Q HA -0.187 4.153 4.340 0.000 0.000 0.198 126 Q C 2.066 178.054 176.000 -0.020 0.000 0.971 126 Q CA 1.214 57.003 55.803 -0.024 0.000 0.833 126 Q CB -0.129 28.583 28.738 -0.043 0.000 0.896 126 Q HN 0.367 nan 8.270 nan 0.000 0.434 127 Y N 1.036 121.278 120.300 -0.098 0.000 2.145 127 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 127 Y C 1.783 177.653 175.900 -0.050 0.000 1.145 127 Y CA 1.881 59.931 58.100 -0.083 0.000 1.148 127 Y CB -0.335 38.068 38.460 -0.094 0.000 0.981 127 Y HN 0.106 nan 8.280 nan 0.000 0.507 128 I N 0.634 121.157 120.570 -0.079 0.000 2.118 128 I HA -0.355 3.816 4.170 0.000 0.000 0.241 128 I C 2.179 178.184 176.117 -0.187 0.000 1.070 128 I CA 2.102 63.320 61.300 -0.136 0.000 1.327 128 I CB -0.612 37.389 38.000 0.001 0.000 1.034 128 I HN 0.294 nan 8.210 nan 0.000 0.405 129 E N 0.477 120.606 120.200 -0.118 0.000 2.401 129 E HA -0.237 4.114 4.350 0.000 0.000 0.199 129 E C 1.583 178.106 176.600 -0.129 0.000 1.023 129 E CA 0.938 57.277 56.400 -0.100 0.000 0.859 129 E CB -0.408 29.255 29.700 -0.062 0.000 0.780 129 E HN 0.481 nan 8.360 nan 0.000 0.523 130 N N 0.945 119.526 118.700 -0.198 0.000 2.216 130 N HA -0.141 4.599 4.740 0.000 0.000 0.183 130 N C 1.668 177.068 175.510 -0.183 0.000 1.017 130 N CA 1.072 54.010 53.050 -0.186 0.000 0.861 130 N CB 0.297 38.649 38.487 -0.224 0.000 0.986 130 N HN 0.085 nan 8.380 nan 0.000 0.428 131 Q N -0.521 119.134 119.800 -0.241 0.000 2.378 131 Q HA 0.055 4.395 4.340 0.000 0.000 0.216 131 Q C 0.061 175.985 176.000 -0.127 0.000 0.892 131 Q CA -0.009 55.688 55.803 -0.176 0.000 0.931 131 Q CB -0.218 28.396 28.738 -0.206 0.000 1.086 131 Q HN 0.495 nan 8.270 nan 0.000 0.528 132 Q N 1.394 121.113 119.800 -0.135 0.000 2.289 132 Q HA 0.103 4.443 4.340 0.000 0.000 0.273 132 Q C -0.812 175.150 176.000 -0.063 0.000 1.029 132 Q CA 0.464 56.214 55.803 -0.088 0.000 0.896 132 Q CB 0.495 29.185 28.738 -0.081 0.000 1.182 132 Q HN 0.080 nan 8.270 nan 0.000 0.385 133 N N 0.000 118.672 118.700 -0.047 0.000 1.763 133 N HA 0.000 4.740 4.740 0.000 0.000 0.220 133 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 133 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 133 N HN 0.000 nan 8.380 nan 0.000 0.667