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 2fyx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKGRGYVYK LEYHLIWATK YRHQVLVDEV ADGLKDILRD IATQNGLELV DATA SEQUENCE ALEVMPDYVH LLLGATPQHV IPDFVKALKG ASARRMFSAF PHLKQPHWGG DATA SEQUENCE NLWNPSYCVL TVSEHTRAQI QQYIENQHAA 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 0.000 176.136 176.300 -0.274 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.197 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 K N 1.280 121.367 120.400 -0.522 0.000 2.156 2 K HA 0.720 5.074 4.320 0.057 0.000 0.250 2 K C -0.780 175.545 176.600 -0.459 0.000 0.955 2 K CA -0.926 55.041 56.287 -0.533 0.000 0.855 2 K CB 2.387 34.469 32.500 -0.697 0.000 1.101 2 K HN 0.513 nan 8.250 nan 0.000 0.434 3 K N -0.024 120.248 120.400 -0.213 0.000 2.292 3 K HA 0.657 5.011 4.320 0.057 0.000 0.257 3 K C -0.042 176.488 176.600 -0.117 0.000 0.940 3 K CA -1.099 55.108 56.287 -0.133 0.000 0.811 3 K CB 1.603 34.034 32.500 -0.116 0.000 1.120 3 K HN 0.873 nan 8.250 nan 0.000 0.428 4 G N 0.308 108.890 108.800 -0.364 0.000 3.075 4 G HA2 0.419 4.413 3.960 0.057 0.000 0.253 4 G HA3 0.419 4.413 3.960 0.057 0.000 0.253 4 G C -0.970 173.481 174.900 -0.749 0.000 1.353 4 G CA -1.285 43.417 45.100 -0.663 0.000 1.051 4 G HN 0.665 nan 8.290 nan 0.000 0.553 5 R N 0.027 120.183 120.500 -0.574 0.000 2.325 5 R HA 0.430 4.804 4.340 0.057 0.000 0.323 5 R C 0.936 177.171 176.300 -0.108 0.000 1.177 5 R CA 0.979 56.952 56.100 -0.213 0.000 1.018 5 R CB -0.537 29.753 30.300 -0.017 0.000 1.070 5 R HN 1.265 nan 8.270 nan 0.000 0.495 6 G N 3.247 111.985 108.800 -0.105 0.000 2.141 6 G HA2 -0.287 3.707 3.960 0.057 0.000 0.231 6 G HA3 -0.287 3.707 3.960 0.057 0.000 0.231 6 G C -0.827 174.183 174.900 0.184 0.000 0.984 6 G CA 0.392 45.537 45.100 0.075 0.000 0.660 6 G HN 0.727 nan 8.290 nan 0.000 0.525 7 Y N -2.900 117.445 120.300 0.076 0.000 2.592 7 Y HA 0.725 5.308 4.550 0.056 0.000 0.334 7 Y C -0.700 175.293 175.900 0.156 0.000 1.136 7 Y CA -1.818 56.346 58.100 0.105 0.000 1.042 7 Y CB 0.973 39.496 38.460 0.105 0.000 1.325 7 Y HN 0.412 nan 8.280 nan 0.000 0.457 8 V N 3.240 123.329 119.914 0.291 0.000 2.680 8 V HA 0.717 4.872 4.120 0.057 0.000 0.309 8 V C -1.208 175.081 176.094 0.325 0.000 1.052 8 V CA -0.806 61.612 62.300 0.195 0.000 0.908 8 V CB 1.459 33.317 31.823 0.059 0.000 1.001 8 V HN 0.940 nan 8.190 nan 0.000 0.431 9 Y N 1.647 122.019 120.300 0.119 0.000 2.624 9 Y HA 0.817 5.401 4.550 0.057 0.000 0.334 9 Y C -1.060 174.867 175.900 0.044 0.000 1.155 9 Y CA -1.586 56.572 58.100 0.097 0.000 1.046 9 Y CB 1.872 40.423 38.460 0.152 0.000 1.316 9 Y HN 0.548 nan 8.280 nan 0.000 0.457 10 K N 3.254 123.724 120.400 0.118 0.000 2.656 10 K HA 0.623 4.977 4.320 0.057 0.000 0.253 10 K C -2.569 174.062 176.600 0.052 0.000 1.002 10 K CA -0.439 55.867 56.287 0.031 0.000 0.880 10 K CB 1.142 33.607 32.500 -0.057 0.000 1.232 10 K HN 0.870 nan 8.250 nan 0.000 0.456 11 L N 3.841 125.088 121.223 0.040 0.000 2.404 11 L HA 0.502 4.877 4.340 0.057 0.000 0.272 11 L C -0.834 175.821 176.870 -0.358 0.000 0.980 11 L CA -0.615 54.126 54.840 -0.165 0.000 0.836 11 L CB 2.030 44.033 42.059 -0.094 0.000 1.238 11 L HN 0.602 nan 8.230 nan 0.000 0.408 12 E N 2.749 122.661 120.200 -0.481 0.000 2.248 12 E HA 0.533 4.917 4.350 0.057 0.000 0.267 12 E C -1.797 174.481 176.600 -0.538 0.000 0.877 12 E CA -0.829 55.313 56.400 -0.430 0.000 0.759 12 E CB 2.776 32.330 29.700 -0.242 0.000 1.182 12 E HN 0.282 nan 8.360 nan 0.000 0.418 13 Y N 0.674 120.953 120.300 -0.034 0.000 2.391 13 Y HA 0.248 4.832 4.550 0.057 0.000 0.341 13 Y C 0.136 176.018 175.900 -0.030 0.000 0.965 13 Y CA -0.891 57.233 58.100 0.041 0.000 1.067 13 Y CB 1.226 39.779 38.460 0.156 0.000 1.199 13 Y HN 0.434 nan 8.280 nan 0.000 0.450 14 H N 3.837 123.070 119.070 0.272 0.000 2.690 14 H HA 0.319 4.909 4.556 0.057 0.000 0.314 14 H C -1.011 174.457 175.328 0.233 0.000 1.069 14 H CA -0.134 56.069 56.048 0.257 0.000 1.436 14 H CB 1.691 31.575 29.762 0.204 0.000 1.462 14 H HN 0.462 nan 8.280 nan 0.000 0.511 15 L N 5.264 126.692 121.223 0.343 0.000 2.409 15 L HA 0.434 4.809 4.340 0.057 0.000 0.272 15 L C -1.403 175.601 176.870 0.223 0.000 0.980 15 L CA -0.498 54.511 54.840 0.283 0.000 0.826 15 L CB 1.271 43.522 42.059 0.320 0.000 1.268 15 L HN 0.391 nan 8.230 nan 0.000 0.407 16 I N 4.854 125.531 120.570 0.179 0.000 2.582 16 I HA 0.727 4.931 4.170 0.057 0.000 0.292 16 I C -1.244 175.045 176.117 0.287 0.000 1.066 16 I CA -0.073 61.282 61.300 0.092 0.000 1.053 16 I CB 1.864 39.857 38.000 -0.011 0.000 1.241 16 I HN 0.747 nan 8.210 nan 0.000 0.421 17 W N 4.617 126.003 121.300 0.144 0.000 3.074 17 W HA 0.936 5.635 4.660 0.066 0.000 0.332 17 W C -1.681 174.946 176.519 0.179 0.000 1.253 17 W CA -1.295 56.152 57.345 0.169 0.000 1.180 17 W CB 0.653 30.108 29.460 -0.008 0.000 1.445 17 W HN 0.664 nan 8.180 nan 0.000 0.573 18 A N 1.189 124.295 122.820 0.476 0.000 2.322 18 A HA 0.832 5.186 4.320 0.057 0.000 0.327 18 A C 0.261 178.211 177.584 0.610 0.000 1.134 18 A CA -0.228 52.052 52.037 0.406 0.000 0.831 18 A CB 0.598 19.744 19.000 0.244 0.000 1.288 18 A HN 1.016 nan 8.150 nan 0.000 0.472 19 T N -0.375 114.505 114.554 0.543 0.000 2.802 19 T HA 0.292 4.676 4.350 0.057 0.000 0.305 19 T C 0.125 175.014 174.700 0.315 0.000 1.053 19 T CA -0.326 62.070 62.100 0.492 0.000 1.058 19 T CB 0.068 69.106 68.868 0.284 0.000 0.988 19 T HN 0.534 nan 8.240 nan 0.000 0.539 20 K N 1.634 122.161 120.400 0.211 0.000 2.451 20 K HA 0.050 4.404 4.320 0.057 0.000 0.280 20 K C -0.302 176.370 176.600 0.120 0.000 1.020 20 K CA 0.036 56.320 56.287 -0.005 0.000 1.008 20 K CB -0.138 32.291 32.500 -0.119 0.000 0.917 20 K HN 0.740 nan 8.250 nan 0.000 0.478 21 Y N 0.531 120.988 120.300 0.262 0.000 4.538 21 Y HA -0.318 4.268 4.550 0.060 0.000 0.225 21 Y C 0.339 176.414 175.900 0.291 0.000 1.074 21 Y CA 0.800 59.063 58.100 0.272 0.000 1.942 21 Y CB -2.400 36.258 38.460 0.331 0.000 1.618 21 Y HN 0.811 nan 8.280 nan 0.000 0.642 22 R N -0.878 119.815 120.500 0.321 0.000 3.502 22 R HA -0.265 4.109 4.340 0.057 0.000 0.266 22 R C 0.209 176.667 176.300 0.263 0.000 1.077 22 R CA 1.007 57.262 56.100 0.258 0.000 0.718 22 R CB -1.834 28.580 30.300 0.190 0.000 1.120 22 R HN 0.767 nan 8.270 nan 0.000 0.457 23 H N 1.306 120.445 119.070 0.116 0.000 2.964 23 H HA 0.003 4.592 4.556 0.055 0.000 0.328 23 H C 0.314 175.544 175.328 -0.164 0.000 1.030 23 H CA 0.141 56.048 56.048 -0.235 0.000 1.445 23 H CB 0.596 30.010 29.762 -0.581 0.000 1.449 23 H HN 0.250 nan 8.280 nan 0.000 0.581 24 Q N 5.119 124.778 119.800 -0.236 0.000 3.184 24 Q HA 0.050 4.424 4.340 0.057 0.000 0.288 24 Q C 1.193 176.980 176.000 -0.356 0.000 1.412 24 Q CA -0.372 55.308 55.803 -0.206 0.000 0.991 24 Q CB 0.353 29.031 28.738 -0.101 0.000 1.688 24 Q HN 0.585 nan 8.270 nan 0.000 0.554 25 V N -2.219 117.461 119.914 -0.389 0.000 3.565 25 V HA 0.127 4.282 4.120 0.057 0.000 0.260 25 V C 0.752 176.706 176.094 -0.233 0.000 1.231 25 V CA 0.152 62.221 62.300 -0.384 0.000 1.100 25 V CB -0.054 31.504 31.823 -0.441 0.000 0.807 25 V HN 0.410 nan 8.190 nan 0.000 0.454 26 L N 4.165 125.289 121.223 -0.165 0.000 2.399 26 L HA 0.494 4.868 4.340 0.057 0.000 0.257 26 L C -0.265 176.525 176.870 -0.133 0.000 1.236 26 L CA -0.181 54.583 54.840 -0.127 0.000 1.144 26 L CB 0.258 42.287 42.059 -0.050 0.000 1.379 26 L HN 0.383 nan 8.230 nan 0.000 0.414 27 V N -2.871 116.950 119.914 -0.155 0.000 2.962 27 V HA 0.658 4.812 4.120 0.057 0.000 0.313 27 V C 0.009 176.024 176.094 -0.132 0.000 1.099 27 V CA -0.814 61.408 62.300 -0.129 0.000 0.971 27 V CB 2.056 33.806 31.823 -0.121 0.000 1.028 27 V HN 0.547 nan 8.190 nan 0.000 0.430 28 D N 1.893 122.236 120.400 -0.095 0.000 3.771 28 D HA -0.295 4.380 4.640 0.057 0.000 0.145 28 D C 1.571 177.828 176.300 -0.071 0.000 0.892 28 D CA 2.005 55.961 54.000 -0.074 0.000 1.080 28 D CB -0.561 40.196 40.800 -0.071 0.000 0.498 28 D HN 1.050 nan 8.370 nan 0.000 0.499 29 E N 1.592 121.756 120.200 -0.060 0.000 2.268 29 E HA -0.085 4.299 4.350 0.057 0.000 0.195 29 E C 2.207 178.763 176.600 -0.072 0.000 0.995 29 E CA 1.498 57.902 56.400 0.007 0.000 0.836 29 E CB -0.383 29.375 29.700 0.097 0.000 0.763 29 E HN 0.411 nan 8.360 nan 0.000 0.491 30 V N 2.042 121.736 119.914 -0.367 0.000 2.323 30 V HA -0.163 3.991 4.120 0.057 0.000 0.244 30 V C 2.765 178.707 176.094 -0.253 0.000 1.041 30 V CA 1.770 63.641 62.300 -0.716 0.000 1.025 30 V CB -0.920 30.477 31.823 -0.711 0.000 0.656 30 V HN 0.418 nan 8.190 nan 0.000 0.451 31 A N 0.223 122.950 122.820 -0.154 0.000 1.883 31 A HA -0.270 4.084 4.320 0.057 0.000 0.217 31 A C 1.981 179.556 177.584 -0.016 0.000 1.186 31 A CA 2.140 54.134 52.037 -0.072 0.000 0.624 31 A CB -0.704 18.247 19.000 -0.083 0.000 0.822 31 A HN 0.545 nan 8.150 nan 0.000 0.444 32 D N -0.272 120.127 120.400 -0.001 0.000 2.104 32 D HA -0.107 4.567 4.640 0.057 0.000 0.194 32 D C 2.087 178.442 176.300 0.092 0.000 0.994 32 D CA 1.567 55.590 54.000 0.039 0.000 0.830 32 D CB -0.873 39.955 40.800 0.046 0.000 0.959 32 D HN 0.443 nan 8.370 nan 0.000 0.452 33 G N 0.959 109.866 108.800 0.179 0.000 2.440 33 G HA2 -0.235 3.759 3.960 0.057 0.000 0.218 33 G HA3 -0.235 3.759 3.960 0.057 0.000 0.218 33 G C 1.605 176.630 174.900 0.209 0.000 1.154 33 G CA 0.652 45.916 45.100 0.273 0.000 0.767 33 G HN 0.245 nan 8.290 nan 0.000 0.552 34 L N 0.661 121.993 121.223 0.183 0.000 2.083 34 L HA 0.069 4.443 4.340 0.057 0.000 0.209 34 L C 2.704 179.640 176.870 0.110 0.000 1.083 34 L CA 1.881 56.820 54.840 0.165 0.000 0.752 34 L CB -0.507 41.645 42.059 0.155 0.000 0.899 34 L HN 0.169 nan 8.230 nan 0.000 0.433 35 K N -0.570 119.867 120.400 0.063 0.000 2.032 35 K HA -0.181 4.173 4.320 0.057 0.000 0.209 35 K C 1.828 178.452 176.600 0.040 0.000 1.048 35 K CA 1.659 57.963 56.287 0.029 0.000 0.927 35 K CB -0.315 32.187 32.500 0.004 0.000 0.712 35 K HN 0.328 nan 8.250 nan 0.000 0.441 36 D N 0.872 121.305 120.400 0.054 0.000 2.097 36 D HA -0.108 4.566 4.640 0.057 0.000 0.195 36 D C 1.899 178.234 176.300 0.057 0.000 0.989 36 D CA 0.979 55.008 54.000 0.049 0.000 0.827 36 D CB -0.160 40.671 40.800 0.052 0.000 0.966 36 D HN 0.138 nan 8.370 nan 0.000 0.456 37 I N 0.448 121.068 120.570 0.083 0.000 2.226 37 I HA -0.248 3.956 4.170 0.057 0.000 0.245 37 I C 2.380 178.554 176.117 0.094 0.000 1.100 37 I CA 0.719 62.075 61.300 0.093 0.000 1.374 37 I CB -0.103 37.973 38.000 0.128 0.000 1.057 37 I HN -0.003 nan 8.210 nan 0.000 0.413 38 L N -0.033 121.251 121.223 0.100 0.000 2.056 38 L HA -0.188 4.186 4.340 0.057 0.000 0.207 38 L C 2.750 179.650 176.870 0.050 0.000 1.078 38 L CA 1.280 56.176 54.840 0.093 0.000 0.749 38 L CB -0.530 41.578 42.059 0.082 0.000 0.901 38 L HN 0.155 nan 8.230 nan 0.000 0.433 39 R N -0.069 120.449 120.500 0.030 0.000 2.083 39 R HA -0.227 4.147 4.340 0.057 0.000 0.237 39 R C 1.989 178.298 176.300 0.015 0.000 1.137 39 R CA 1.999 58.106 56.100 0.011 0.000 0.951 39 R CB -0.427 29.877 30.300 0.006 0.000 0.851 39 R HN 0.312 nan 8.270 nan 0.000 0.434 40 D N 0.335 120.752 120.400 0.028 0.000 2.144 40 D HA -0.085 4.590 4.640 0.057 0.000 0.200 40 D C 1.717 178.036 176.300 0.032 0.000 0.978 40 D CA 0.970 54.986 54.000 0.028 0.000 0.833 40 D CB 0.081 40.900 40.800 0.032 0.000 0.961 40 D HN 0.155 nan 8.370 nan 0.000 0.470 41 I N 0.341 120.938 120.570 0.045 0.000 2.252 41 I HA -0.169 4.035 4.170 0.057 0.000 0.245 41 I C 2.489 178.625 176.117 0.031 0.000 1.102 41 I CA 0.901 62.230 61.300 0.048 0.000 1.385 41 I CB -0.305 37.738 38.000 0.072 0.000 1.064 41 I HN 0.034 nan 8.210 nan 0.000 0.414 42 A N 0.519 123.349 122.820 0.016 0.000 1.865 42 A HA -0.236 4.118 4.320 0.057 0.000 0.217 42 A C 2.406 179.974 177.584 -0.027 0.000 1.191 42 A CA 2.656 54.676 52.037 -0.028 0.000 0.623 42 A CB -1.237 17.736 19.000 -0.044 0.000 0.826 42 A HN 0.365 nan 8.150 nan 0.000 0.444 43 T N 0.027 114.575 114.554 -0.009 0.000 2.684 43 T HA -0.210 4.174 4.350 0.057 0.000 0.267 43 T C 2.025 176.735 174.700 0.018 0.000 1.036 43 T CA 1.902 64.002 62.100 0.001 0.000 1.148 43 T CB -0.333 68.538 68.868 0.004 0.000 0.863 43 T HN 0.624 nan 8.240 nan 0.000 0.436 44 Q N 0.648 120.462 119.800 0.023 0.000 2.291 44 Q HA 0.015 4.389 4.340 0.057 0.000 0.206 44 Q C 1.547 177.574 176.000 0.044 0.000 0.976 44 Q CA 0.752 56.574 55.803 0.032 0.000 0.875 44 Q CB 0.005 28.763 28.738 0.032 0.000 0.927 44 Q HN 0.453 nan 8.270 nan 0.000 0.450 45 N N -0.969 117.761 118.700 0.051 0.000 2.235 45 N HA 0.082 4.856 4.740 0.057 0.000 0.209 45 N C 0.188 175.799 175.510 0.168 0.000 1.122 45 N CA 0.675 53.780 53.050 0.091 0.000 0.845 45 N CB 1.409 39.948 38.487 0.086 0.000 1.004 45 N HN 0.300 nan 8.380 nan 0.000 0.499 46 G N 1.281 110.149 108.800 0.114 0.000 2.160 46 G HA2 -0.258 3.736 3.960 0.057 0.000 0.251 46 G HA3 -0.258 3.736 3.960 0.057 0.000 0.251 46 G C -0.113 174.841 174.900 0.089 0.000 1.008 46 G CA 0.148 45.344 45.100 0.160 0.000 0.724 46 G HN 0.236 nan 8.290 nan 0.000 0.514 47 L N -0.496 120.676 121.223 -0.084 0.000 2.334 47 L HA 0.666 5.040 4.340 0.057 0.000 0.272 47 L C 0.505 177.294 176.870 -0.135 0.000 1.020 47 L CA -0.955 53.735 54.840 -0.251 0.000 0.812 47 L CB 1.791 43.605 42.059 -0.408 0.000 1.264 47 L HN 0.240 nan 8.230 nan 0.000 0.439 48 E N 1.935 122.051 120.200 -0.139 0.000 2.134 48 E HA 0.246 4.630 4.350 0.057 0.000 0.278 48 E C -1.246 175.290 176.600 -0.107 0.000 0.959 48 E CA -0.897 55.448 56.400 -0.091 0.000 0.783 48 E CB 1.524 31.182 29.700 -0.069 0.000 1.095 48 E HN 0.326 nan 8.360 nan 0.000 0.399 49 L N 6.794 127.967 121.223 -0.085 0.000 2.334 49 L HA 0.112 4.486 4.340 0.057 0.000 0.286 49 L C 0.322 177.141 176.870 -0.084 0.000 1.108 49 L CA 0.233 55.022 54.840 -0.085 0.000 0.875 49 L CB 0.777 42.798 42.059 -0.064 0.000 1.246 49 L HN 0.600 nan 8.230 nan 0.000 0.439 50 V N 4.169 124.023 119.914 -0.101 0.000 2.358 50 V HA 0.136 4.290 4.120 0.057 0.000 0.246 50 V C 1.073 177.108 176.094 -0.099 0.000 1.047 50 V CA 1.329 63.571 62.300 -0.097 0.000 1.035 50 V CB -0.885 30.870 31.823 -0.113 0.000 0.658 50 V HN 0.870 nan 8.190 nan 0.000 0.452 51 A N -0.642 122.103 122.820 -0.123 0.000 2.604 51 A HA 0.766 5.120 4.320 0.057 0.000 0.295 51 A C -1.862 175.620 177.584 -0.170 0.000 1.067 51 A CA -0.403 51.553 52.037 -0.134 0.000 0.683 51 A CB 1.996 20.911 19.000 -0.143 0.000 1.281 51 A HN 0.239 nan 8.150 nan 0.000 0.407 52 L N 0.728 121.853 121.223 -0.164 0.000 2.482 52 L HA 0.796 5.170 4.340 0.057 0.000 0.263 52 L C -0.878 175.887 176.870 -0.174 0.000 0.957 52 L CA -0.081 54.650 54.840 -0.181 0.000 0.836 52 L CB 2.101 44.085 42.059 -0.126 0.000 1.324 52 L HN 0.915 nan 8.230 nan 0.000 0.406 53 E N 3.702 123.784 120.200 -0.197 0.000 2.256 53 E HA 0.676 5.060 4.350 0.057 0.000 0.268 53 E C -1.733 174.750 176.600 -0.195 0.000 0.877 53 E CA -1.020 55.285 56.400 -0.159 0.000 0.757 53 E CB 2.374 32.004 29.700 -0.117 0.000 1.183 53 E HN 0.351 nan 8.360 nan 0.000 0.418 54 V N 4.334 124.131 119.914 -0.195 0.000 2.357 54 V HA 0.291 4.445 4.120 0.057 0.000 0.284 54 V C -0.296 175.632 176.094 -0.276 0.000 1.018 54 V CA -0.724 61.438 62.300 -0.230 0.000 0.841 54 V CB 1.024 32.763 31.823 -0.141 0.000 0.991 54 V HN 0.782 nan 8.190 nan 0.000 0.437 55 M N 6.136 125.464 119.600 -0.454 0.000 2.494 55 M HA 0.483 4.997 4.480 0.057 0.000 0.300 55 M C -1.547 174.607 176.300 -0.243 0.000 1.189 55 M CA -3.131 51.917 55.300 -0.421 0.000 0.982 55 M CB 0.197 32.355 32.600 -0.736 0.000 1.534 55 M HN 0.108 nan 8.290 nan 0.000 0.488 56 P HA -0.140 nan 4.420 nan 0.000 0.218 56 P C 0.098 177.374 177.300 -0.041 0.000 1.148 56 P CA 1.474 64.519 63.100 -0.092 0.000 0.822 56 P CB 0.120 31.777 31.700 -0.072 0.000 0.784 57 D N -3.369 117.049 120.400 0.031 0.000 2.503 57 D HA 0.069 4.743 4.640 0.057 0.000 0.218 57 D C 0.192 176.664 176.300 0.287 0.000 1.183 57 D CA -0.509 53.582 54.000 0.152 0.000 0.827 57 D CB -0.460 40.450 40.800 0.182 0.000 1.034 57 D HN 0.274 nan 8.370 nan 0.000 0.510 58 Y N -0.995 119.322 120.300 0.029 0.000 2.656 58 Y HA 0.596 5.179 4.550 0.055 0.000 0.334 58 Y C -1.600 174.208 175.900 -0.153 0.000 1.179 58 Y CA -1.797 56.280 58.100 -0.037 0.000 1.050 58 Y CB 1.036 39.491 38.460 -0.009 0.000 1.308 58 Y HN -0.077 nan 8.280 nan 0.000 0.456 59 V N -0.179 119.579 119.914 -0.261 0.000 2.628 59 V HA 0.632 4.787 4.120 0.057 0.000 0.306 59 V C -1.336 174.637 176.094 -0.202 0.000 1.045 59 V CA -0.474 61.559 62.300 -0.445 0.000 0.905 59 V CB 1.689 32.996 31.823 -0.860 0.000 0.997 59 V HN 1.177 nan 8.190 nan 0.000 0.436 60 H N 4.375 123.314 119.070 -0.219 0.000 2.906 60 H HA 0.679 5.268 4.556 0.055 0.000 0.324 60 H C -1.909 173.365 175.328 -0.089 0.000 0.973 60 H CA -0.859 55.151 56.048 -0.063 0.000 1.321 60 H CB 1.669 31.493 29.762 0.103 0.000 1.535 60 H HN 0.645 nan 8.280 nan 0.000 0.518 61 L N 4.808 126.046 121.223 0.025 0.000 2.334 61 L HA 0.297 4.671 4.340 0.057 0.000 0.275 61 L C -0.705 176.147 176.870 -0.030 0.000 1.036 61 L CA -0.794 54.003 54.840 -0.071 0.000 0.807 61 L CB 1.531 43.578 42.059 -0.020 0.000 1.231 61 L HN 0.509 nan 8.230 nan 0.000 0.438 62 L N 3.722 124.852 121.223 -0.154 0.000 2.319 62 L HA 0.605 4.979 4.340 0.057 0.000 0.281 62 L C -1.265 175.517 176.870 -0.147 0.000 1.005 62 L CA -0.065 54.651 54.840 -0.206 0.000 0.828 62 L CB 0.977 42.849 42.059 -0.311 0.000 1.227 62 L HN 0.416 nan 8.230 nan 0.000 0.415 63 L N 4.844 126.005 121.223 -0.104 0.000 2.322 63 L HA 0.715 5.089 4.340 0.057 0.000 0.281 63 L C 0.593 177.377 176.870 -0.143 0.000 1.014 63 L CA -0.629 54.140 54.840 -0.119 0.000 0.815 63 L CB 1.841 43.825 42.059 -0.125 0.000 1.247 63 L HN 0.754 nan 8.230 nan 0.000 0.421 64 G N 1.856 110.560 108.800 -0.160 0.000 2.332 64 G HA2 0.696 4.690 3.960 0.057 0.000 0.310 64 G HA3 0.696 4.690 3.960 0.057 0.000 0.310 64 G C -0.655 174.147 174.900 -0.163 0.000 1.123 64 G CA -0.060 44.958 45.100 -0.136 0.000 0.873 64 G HN 0.744 nan 8.290 nan 0.000 0.460 65 A N 1.763 124.519 122.820 -0.106 0.000 2.486 65 A HA 0.966 5.320 4.320 0.057 0.000 0.289 65 A C 0.282 177.919 177.584 0.089 0.000 1.176 65 A CA -0.241 51.712 52.037 -0.140 0.000 0.757 65 A CB 1.405 20.365 19.000 -0.067 0.000 1.337 65 A HN 1.338 nan 8.150 nan 0.000 0.423 66 T N -2.272 112.394 114.554 0.188 0.000 2.952 66 T HA 0.598 4.983 4.350 0.057 0.000 0.286 66 T C -2.298 172.323 174.700 -0.131 0.000 1.024 66 T CA -1.721 60.275 62.100 -0.173 0.000 1.029 66 T CB 1.360 70.170 68.868 -0.097 0.000 1.094 66 T HN 0.190 nan 8.240 nan 0.000 0.515 67 P HA -0.062 nan 4.420 nan 0.000 0.218 67 P C 1.251 178.464 177.300 -0.144 0.000 1.148 67 P CA 1.005 63.954 63.100 -0.253 0.000 0.822 67 P CB 0.024 31.435 31.700 -0.482 0.000 0.784 68 Q N -2.368 117.319 119.800 -0.188 0.000 2.435 68 Q HA -0.035 4.339 4.340 0.057 0.000 0.207 68 Q C 0.282 176.234 176.000 -0.081 0.000 0.956 68 Q CA 0.473 56.185 55.803 -0.152 0.000 0.917 68 Q CB -0.851 27.775 28.738 -0.188 0.000 0.997 68 Q HN 0.481 nan 8.270 nan 0.000 0.497 69 H N -0.728 118.355 119.070 0.021 0.000 2.886 69 H HA 0.174 4.762 4.556 0.053 0.000 0.329 69 H C -0.784 174.635 175.328 0.152 0.000 1.044 69 H CA -0.072 56.066 56.048 0.150 0.000 1.456 69 H CB 0.623 30.526 29.762 0.234 0.000 1.464 69 H HN -0.110 nan 8.280 nan 0.000 0.573 70 V N 6.344 126.383 119.914 0.209 0.000 2.347 70 V HA 0.032 4.186 4.120 0.057 0.000 0.280 70 V C 1.350 177.253 176.094 -0.317 0.000 1.021 70 V CA -0.258 62.029 62.300 -0.023 0.000 0.847 70 V CB 0.957 32.750 31.823 -0.049 0.000 0.990 70 V HN 0.816 nan 8.190 nan 0.000 0.444 71 I N 5.830 126.053 120.570 -0.579 0.000 2.118 71 I HA -0.156 4.048 4.170 0.057 0.000 0.241 71 I C -0.409 175.089 176.117 -1.033 0.000 1.070 71 I CA 1.922 62.470 61.300 -1.253 0.000 1.327 71 I CB -0.921 36.614 38.000 -0.776 0.000 1.034 71 I HN 0.551 nan 8.210 nan 0.000 0.405 72 P HA -0.132 nan 4.420 nan 0.000 0.219 72 P C 0.853 177.946 177.300 -0.346 0.000 1.146 72 P CA 1.430 64.300 63.100 -0.383 0.000 0.808 72 P CB -0.081 31.516 31.700 -0.170 0.000 0.779 73 D N -0.791 119.439 120.400 -0.283 0.000 2.103 73 D HA -0.120 4.554 4.640 0.057 0.000 0.199 73 D C 1.716 177.967 176.300 -0.081 0.000 0.978 73 D CA 1.108 55.029 54.000 -0.133 0.000 0.829 73 D CB -0.914 39.862 40.800 -0.039 0.000 0.981 73 D HN 0.286 nan 8.370 nan 0.000 0.464 74 F N 0.246 120.141 119.950 -0.092 0.000 2.367 74 F HA 0.035 4.591 4.527 0.047 0.000 0.298 74 F C 1.993 177.689 175.800 -0.173 0.000 1.094 74 F CA 0.217 58.166 58.000 -0.085 0.000 1.409 74 F CB -1.076 37.909 39.000 -0.025 0.000 1.064 74 F HN -0.222 nan 8.300 nan 0.000 0.528 75 V N 1.374 121.090 119.914 -0.331 0.000 2.287 75 V HA -0.322 3.832 4.120 0.057 0.000 0.248 75 V C 2.725 178.578 176.094 -0.401 0.000 1.053 75 V CA 2.426 64.456 62.300 -0.450 0.000 1.027 75 V CB -0.883 30.367 31.823 -0.955 0.000 0.646 75 V HN 0.444 nan 8.190 nan 0.000 0.447 76 K N 0.135 120.348 120.400 -0.311 0.000 2.063 76 K HA -0.199 4.155 4.320 0.057 0.000 0.208 76 K C 2.200 178.718 176.600 -0.136 0.000 1.048 76 K CA 1.600 57.763 56.287 -0.207 0.000 0.928 76 K CB -0.359 32.057 32.500 -0.140 0.000 0.713 76 K HN 0.431 nan 8.250 nan 0.000 0.442 77 A N 1.195 123.971 122.820 -0.074 0.000 1.877 77 A HA -0.147 4.207 4.320 0.057 0.000 0.216 77 A C 2.133 179.702 177.584 -0.026 0.000 1.186 77 A CA 1.442 53.470 52.037 -0.015 0.000 0.620 77 A CB -0.672 18.355 19.000 0.044 0.000 0.822 77 A HN 0.317 nan 8.150 nan 0.000 0.443 78 L N -0.834 120.358 121.223 -0.051 0.000 2.017 78 L HA -0.199 4.175 4.340 0.057 0.000 0.208 78 L C 2.673 179.423 176.870 -0.200 0.000 1.073 78 L CA 1.829 56.643 54.840 -0.043 0.000 0.745 78 L CB -0.376 41.715 42.059 0.053 0.000 0.894 78 L HN 0.342 nan 8.230 nan 0.000 0.432 79 K N -0.372 119.713 120.400 -0.525 0.000 2.025 79 K HA -0.082 4.272 4.320 0.057 0.000 0.207 79 K C 2.120 178.690 176.600 -0.050 0.000 1.049 79 K CA 1.262 57.138 56.287 -0.685 0.000 0.933 79 K CB -0.462 31.467 32.500 -0.953 0.000 0.714 79 K HN 0.375 nan 8.250 nan 0.000 0.438 80 G N 1.003 109.773 108.800 -0.050 0.000 2.404 80 G HA2 -0.228 3.766 3.960 0.057 0.000 0.215 80 G HA3 -0.228 3.766 3.960 0.057 0.000 0.215 80 G C 1.621 176.570 174.900 0.081 0.000 1.174 80 G CA 0.890 46.017 45.100 0.044 0.000 0.780 80 G HN 0.345 nan 8.290 nan 0.000 0.537 81 A N 1.196 124.054 122.820 0.062 0.000 1.969 81 A HA 0.013 4.368 4.320 0.057 0.000 0.218 81 A C 2.728 180.382 177.584 0.117 0.000 1.169 81 A CA 2.424 54.509 52.037 0.079 0.000 0.635 81 A CB -0.662 18.376 19.000 0.063 0.000 0.810 81 A HN 0.704 nan 8.150 nan 0.000 0.445 82 S N 0.293 116.100 115.700 0.177 0.000 2.383 82 S HA 0.026 4.530 4.470 0.057 0.000 0.227 82 S C 2.109 176.842 174.600 0.222 0.000 1.026 82 S CA 1.307 59.672 58.200 0.276 0.000 0.981 82 S CB -0.688 62.783 63.200 0.453 0.000 0.818 82 S HN 0.856 nan 8.310 nan 0.000 0.472 83 A N 2.187 125.128 122.820 0.201 0.000 1.877 83 A HA -0.056 4.298 4.320 0.057 0.000 0.216 83 A C 2.517 179.961 177.584 -0.233 0.000 1.186 83 A CA 1.602 53.489 52.037 -0.250 0.000 0.620 83 A CB -0.894 17.994 19.000 -0.187 0.000 0.822 83 A HN 0.517 nan 8.150 nan 0.000 0.443 84 R N -0.533 119.994 120.500 0.045 0.000 2.083 84 R HA -0.068 4.306 4.340 0.057 0.000 0.237 84 R C 2.410 178.769 176.300 0.097 0.000 1.137 84 R CA 1.677 57.858 56.100 0.134 0.000 0.951 84 R CB -1.043 29.325 30.300 0.114 0.000 0.851 84 R HN 0.749 nan 8.270 nan 0.000 0.434 85 R N -0.295 120.242 120.500 0.061 0.000 2.115 85 R HA 0.156 4.530 4.340 0.057 0.000 0.226 85 R C 2.514 178.837 176.300 0.038 0.000 1.100 85 R CA 1.263 57.395 56.100 0.053 0.000 0.980 85 R CB -0.207 30.131 30.300 0.062 0.000 0.875 85 R HN 0.233 nan 8.270 nan 0.000 0.445 86 M N -0.336 119.267 119.600 0.006 0.000 2.132 86 M HA -0.084 4.430 4.480 0.057 0.000 0.263 86 M C 1.839 178.167 176.300 0.045 0.000 1.065 86 M CA 1.514 56.831 55.300 0.029 0.000 1.122 86 M CB -0.584 31.952 32.600 -0.107 0.000 1.365 86 M HN 0.030 nan 8.290 nan 0.000 0.411 87 F N 0.576 120.541 119.950 0.024 0.000 2.216 87 F HA -0.109 4.440 4.527 0.037 0.000 0.300 87 F C 2.741 178.540 175.800 -0.001 0.000 1.085 87 F CA 0.915 58.914 58.000 -0.000 0.000 1.326 87 F CB -1.327 37.660 39.000 -0.022 0.000 1.027 87 F HN 0.133 nan 8.300 nan 0.000 0.497 88 S N -0.192 115.611 115.700 0.170 0.000 2.355 88 S HA -0.129 4.375 4.470 0.057 0.000 0.222 88 S C 2.372 176.951 174.600 -0.036 0.000 1.031 88 S CA 1.141 59.378 58.200 0.061 0.000 0.993 88 S CB -0.624 62.597 63.200 0.036 0.000 0.859 88 S HN 0.339 nan 8.310 nan 0.000 0.453 89 A N 0.045 122.782 122.820 -0.137 0.000 1.968 89 A HA 0.182 4.537 4.320 0.057 0.000 0.217 89 A C 0.343 177.515 177.584 -0.686 0.000 1.169 89 A CA 0.901 52.662 52.037 -0.460 0.000 0.638 89 A CB -0.169 18.450 19.000 -0.636 0.000 0.812 89 A HN 0.430 nan 8.150 nan 0.000 0.446 90 F N -1.123 118.883 119.950 0.093 0.000 2.660 90 F HA 0.361 4.920 4.527 0.053 0.000 0.352 90 F C -2.133 173.732 175.800 0.108 0.000 1.257 90 F CA -2.420 55.666 58.000 0.143 0.000 1.200 90 F CB 1.391 40.437 39.000 0.076 0.000 1.473 90 F HN 0.001 nan 8.300 nan 0.000 0.561 91 P HA -0.220 nan 4.420 nan 0.000 0.221 91 P C 1.780 179.187 177.300 0.179 0.000 1.145 91 P CA 1.551 64.758 63.100 0.180 0.000 0.795 91 P CB -0.261 31.513 31.700 0.124 0.000 0.775 92 H N -0.281 118.897 119.070 0.179 0.000 2.489 92 H HA -0.028 4.565 4.556 0.061 0.000 0.293 92 H C 1.515 176.937 175.328 0.158 0.000 1.066 92 H CA 0.783 56.916 56.048 0.143 0.000 1.305 92 H CB -1.204 28.628 29.762 0.118 0.000 1.386 92 H HN 0.180 nan 8.280 nan 0.000 0.551 93 L N 0.580 121.569 121.223 -0.391 0.000 2.376 93 L HA -0.015 4.359 4.340 0.057 0.000 0.219 93 L C 0.849 177.816 176.870 0.162 0.000 1.133 93 L CA 0.553 55.293 54.840 -0.167 0.000 0.816 93 L CB -0.175 41.804 42.059 -0.132 0.000 0.933 93 L HN 0.046 nan 8.230 nan 0.000 0.449 94 K N 2.140 122.599 120.400 0.098 0.000 2.237 94 K HA 0.123 4.477 4.320 0.057 0.000 0.283 94 K C -0.325 176.309 176.600 0.056 0.000 1.080 94 K CA 0.333 56.583 56.287 -0.062 0.000 0.965 94 K CB 0.054 32.437 32.500 -0.195 0.000 1.098 94 K HN 0.215 nan 8.250 nan 0.000 0.434 95 Q N 2.995 122.876 119.800 0.135 0.000 2.695 95 Q HA 0.132 4.506 4.340 0.057 0.000 0.246 95 Q C -2.168 173.978 176.000 0.242 0.000 0.961 95 Q CA -1.858 54.088 55.803 0.237 0.000 0.708 95 Q CB 1.618 30.589 28.738 0.389 0.000 1.282 95 Q HN 0.260 nan 8.270 nan 0.000 0.482 96 P HA -0.231 nan 4.420 nan 0.000 0.218 96 P C 0.900 178.285 177.300 0.142 0.000 1.146 96 P CA 1.271 64.443 63.100 0.121 0.000 0.813 96 P CB 0.255 31.997 31.700 0.070 0.000 0.778 97 H N -1.933 117.164 119.070 0.046 0.000 2.387 97 H HA -0.125 4.464 4.556 0.056 0.000 0.299 97 H C 0.588 175.755 175.328 -0.267 0.000 1.099 97 H CA 1.454 57.430 56.048 -0.120 0.000 1.315 97 H CB -0.681 29.002 29.762 -0.131 0.000 1.380 97 H HN 0.198 nan 8.280 nan 0.000 0.513 98 W N 0.045 121.323 121.300 -0.037 0.000 3.151 98 W HA 0.357 5.050 4.660 0.055 0.000 0.424 98 W C 1.354 178.023 176.519 0.251 0.000 1.012 98 W CA 0.332 57.693 57.345 0.026 0.000 2.018 98 W CB 0.035 29.483 29.460 -0.021 0.000 1.087 98 W HN 0.393 nan 8.180 nan 0.000 0.740 99 G N 0.511 109.518 108.800 0.346 0.000 2.212 99 G HA2 -0.181 3.813 3.960 0.057 0.000 0.267 99 G HA3 -0.181 3.813 3.960 0.057 0.000 0.267 99 G C 1.198 176.217 174.900 0.199 0.000 1.002 99 G CA 0.514 45.768 45.100 0.257 0.000 0.729 99 G HN 1.139 nan 8.290 nan 0.000 0.517 100 G N -0.747 108.193 108.800 0.233 0.000 2.148 100 G HA2 -0.228 3.766 3.960 0.057 0.000 0.254 100 G HA3 -0.228 3.766 3.960 0.057 0.000 0.254 100 G C 0.955 176.035 174.900 0.300 0.000 0.981 100 G CA 0.975 46.200 45.100 0.210 0.000 0.670 100 G HN 1.732 nan 8.290 nan 0.000 0.528 101 N N -2.421 116.436 118.700 0.262 0.000 2.289 101 N HA -0.229 4.545 4.740 0.057 0.000 0.225 101 N C 0.385 175.840 175.510 -0.091 0.000 0.871 101 N CA 2.066 55.199 53.050 0.139 0.000 2.759 101 N CB -0.813 37.716 38.487 0.070 0.000 0.818 101 N HN 0.653 nan 8.380 nan 0.000 0.471 102 L N 0.845 121.911 121.223 -0.262 0.000 2.276 102 L HA 0.463 4.837 4.340 0.057 0.000 0.286 102 L C -0.329 176.322 176.870 -0.365 0.000 1.024 102 L CA 0.041 54.342 54.840 -0.899 0.000 0.826 102 L CB 0.488 41.626 42.059 -1.534 0.000 1.211 102 L HN 0.217 nan 8.230 nan 0.000 0.422 103 W N 1.309 122.652 121.300 0.073 0.000 3.040 103 W HA 0.379 5.054 4.660 0.025 0.000 0.344 103 W C 0.216 176.776 176.519 0.068 0.000 1.201 103 W CA -0.904 56.502 57.345 0.102 0.000 1.119 103 W CB 0.874 30.362 29.460 0.047 0.000 1.478 103 W HN 0.351 nan 8.180 nan 0.000 0.586 104 N N 2.800 121.739 118.700 0.399 0.000 2.412 104 N HA 0.005 4.779 4.740 0.057 0.000 0.254 104 N C -1.105 174.530 175.510 0.208 0.000 1.232 104 N CA -0.804 52.374 53.050 0.212 0.000 0.880 104 N CB 1.053 39.668 38.487 0.214 0.000 1.076 104 N HN 0.064 nan 8.380 nan 0.000 0.458 105 P HA -0.067 nan 4.420 nan 0.000 0.226 105 P C 0.409 177.792 177.300 0.139 0.000 1.153 105 P CA 0.583 63.750 63.100 0.112 0.000 0.777 105 P CB 0.213 31.955 31.700 0.069 0.000 0.794 106 S N -0.462 115.340 115.700 0.170 0.000 2.632 106 S HA 0.436 4.940 4.470 0.057 0.000 0.267 106 S C -0.603 174.207 174.600 0.349 0.000 1.276 106 S CA -0.580 57.739 58.200 0.198 0.000 0.998 106 S CB 0.052 63.371 63.200 0.199 0.000 0.953 106 S HN 0.160 nan 8.310 nan 0.000 0.547 107 Y N -0.463 119.931 120.300 0.158 0.000 2.615 107 Y HA 0.756 5.344 4.550 0.064 0.000 0.341 107 Y C -0.681 175.119 175.900 -0.166 0.000 1.089 107 Y CA -1.503 56.662 58.100 0.110 0.000 1.049 107 Y CB 0.553 39.039 38.460 0.043 0.000 1.296 107 Y HN 0.686 nan 8.280 nan 0.000 0.470 108 C N 2.552 121.692 119.300 -0.266 0.000 2.441 108 C HA 0.865 5.360 4.460 0.057 0.000 0.318 108 C C -1.269 173.665 174.990 -0.093 0.000 1.222 108 C CA -0.575 58.096 59.018 -0.579 0.000 1.474 108 C CB 0.526 27.453 27.740 -1.354 0.000 2.125 108 C HN 0.898 nan 8.230 nan 0.000 0.479 109 V N 7.827 127.726 119.914 -0.026 0.000 2.577 109 V HA 0.726 4.880 4.120 0.057 0.000 0.303 109 V C -1.119 175.026 176.094 0.084 0.000 1.042 109 V CA -0.334 62.032 62.300 0.110 0.000 0.872 109 V CB 1.708 33.636 31.823 0.175 0.000 0.998 109 V HN 0.898 nan 8.190 nan 0.000 0.423 110 L N 5.713 127.039 121.223 0.171 0.000 2.431 110 L HA 0.608 4.982 4.340 0.057 0.000 0.266 110 L C 0.227 177.270 176.870 0.288 0.000 0.978 110 L CA -0.631 54.307 54.840 0.163 0.000 0.822 110 L CB 2.703 44.807 42.059 0.074 0.000 1.310 110 L HN 0.736 nan 8.230 nan 0.000 0.409 111 T N -0.900 113.797 114.554 0.238 0.000 2.868 111 T HA 0.422 4.806 4.350 0.057 0.000 0.292 111 T C 0.379 175.204 174.700 0.208 0.000 1.028 111 T CA -0.741 61.493 62.100 0.223 0.000 1.059 111 T CB 1.405 70.365 68.868 0.153 0.000 0.991 111 T HN 0.198 nan 8.240 nan 0.000 0.531 112 V N 2.989 123.034 119.914 0.219 0.000 2.720 112 V HA 0.358 4.512 4.120 0.057 0.000 0.307 112 V C 0.871 177.016 176.094 0.084 0.000 1.071 112 V CA 0.916 63.329 62.300 0.189 0.000 1.199 112 V CB -0.227 31.686 31.823 0.150 0.000 0.900 112 V HN 1.332 nan 8.190 nan 0.000 0.494 113 S N 2.134 117.859 115.700 0.040 0.000 2.672 113 S HA 0.276 4.780 4.470 0.057 0.000 0.271 113 S C 0.275 174.876 174.600 0.002 0.000 1.171 113 S CA -0.186 58.025 58.200 0.018 0.000 0.817 113 S CB 1.818 65.024 63.200 0.011 0.000 1.150 113 S HN 0.411 nan 8.310 nan 0.000 0.478 114 E N -0.466 119.735 120.200 0.001 0.000 2.418 114 E HA 0.022 4.406 4.350 0.057 0.000 0.197 114 E C 1.791 178.383 176.600 -0.014 0.000 1.026 114 E CA 1.676 58.074 56.400 -0.003 0.000 0.862 114 E CB -1.319 28.381 29.700 0.001 0.000 0.799 114 E HN 0.956 nan 8.360 nan 0.000 0.518 115 H N -0.822 118.234 119.070 -0.023 0.000 2.586 115 H HA 0.250 4.840 4.556 0.057 0.000 0.273 115 H C 2.230 177.522 175.328 -0.060 0.000 0.997 115 H CA 0.821 56.850 56.048 -0.032 0.000 1.177 115 H CB -0.624 29.124 29.762 -0.023 0.000 1.471 115 H HN 0.229 nan 8.280 nan 0.000 0.538 116 T N 0.362 114.862 114.554 -0.091 0.000 2.653 116 T HA -0.218 4.166 4.350 0.057 0.000 0.268 116 T C 2.759 177.363 174.700 -0.161 0.000 1.035 116 T CA 2.605 64.600 62.100 -0.175 0.000 1.154 116 T CB -0.441 68.244 68.868 -0.306 0.000 0.862 116 T HN 0.826 nan 8.240 nan 0.000 0.441 117 R N 1.096 121.536 120.500 -0.100 0.000 2.073 117 R HA 0.240 4.614 4.340 0.057 0.000 0.234 117 R C 2.671 178.937 176.300 -0.057 0.000 1.134 117 R CA 1.969 58.031 56.100 -0.063 0.000 0.952 117 R CB -1.528 28.760 30.300 -0.019 0.000 0.850 117 R HN 0.556 nan 8.270 nan 0.000 0.433 118 A N 0.460 123.252 122.820 -0.046 0.000 1.930 118 A HA -0.186 4.169 4.320 0.057 0.000 0.217 118 A C 2.353 179.914 177.584 -0.039 0.000 1.175 118 A CA 1.567 53.584 52.037 -0.034 0.000 0.627 118 A CB -0.332 18.654 19.000 -0.024 0.000 0.815 118 A HN 0.696 nan 8.150 nan 0.000 0.443 119 Q N -0.517 119.250 119.800 -0.055 0.000 2.061 119 Q HA -0.141 4.233 4.340 0.057 0.000 0.204 119 Q C 1.992 177.963 176.000 -0.048 0.000 0.984 119 Q CA 1.760 57.533 55.803 -0.051 0.000 0.846 119 Q CB -0.317 28.376 28.738 -0.075 0.000 0.902 119 Q HN 0.752 nan 8.270 nan 0.000 0.421 120 I N 0.101 120.610 120.570 -0.103 0.000 2.252 120 I HA -0.312 3.892 4.170 0.057 0.000 0.245 120 I C 2.958 179.016 176.117 -0.098 0.000 1.102 120 I CA 1.513 62.740 61.300 -0.121 0.000 1.385 120 I CB -0.636 37.227 38.000 -0.227 0.000 1.064 120 I HN 0.305 nan 8.210 nan 0.000 0.414 121 Q N 0.677 120.428 119.800 -0.081 0.000 2.050 121 Q HA -0.310 4.064 4.340 0.057 0.000 0.202 121 Q C 2.090 178.053 176.000 -0.062 0.000 0.980 121 Q CA 2.032 57.790 55.803 -0.075 0.000 0.840 121 Q CB -1.078 27.639 28.738 -0.035 0.000 0.898 121 Q HN 0.659 nan 8.270 nan 0.000 0.424 122 Q N -1.575 118.209 119.800 -0.027 0.000 2.045 122 Q HA -0.222 4.152 4.340 0.057 0.000 0.206 122 Q C 2.076 178.077 176.000 0.002 0.000 0.991 122 Q CA 2.181 57.979 55.803 -0.007 0.000 0.851 122 Q CB -0.367 28.378 28.738 0.011 0.000 0.911 122 Q HN 0.839 nan 8.270 nan 0.000 0.418 123 Y N 0.630 120.870 120.300 -0.099 0.000 2.145 123 Y HA -0.247 4.336 4.550 0.054 0.000 0.286 123 Y C 1.923 177.760 175.900 -0.106 0.000 1.145 123 Y CA 1.586 59.629 58.100 -0.095 0.000 1.148 123 Y CB -0.252 38.141 38.460 -0.111 0.000 0.981 123 Y HN 0.166 nan 8.280 nan 0.000 0.507 124 I N 0.307 120.698 120.570 -0.297 0.000 2.226 124 I HA -0.240 3.964 4.170 0.057 0.000 0.245 124 I C 2.419 178.383 176.117 -0.255 0.000 1.100 124 I CA 1.570 62.630 61.300 -0.399 0.000 1.374 124 I CB -1.631 36.071 38.000 -0.497 0.000 1.057 124 I HN 0.219 nan 8.210 nan 0.000 0.413 125 E N 0.636 120.734 120.200 -0.170 0.000 2.204 125 E HA -0.154 4.231 4.350 0.057 0.000 0.195 125 E C 1.692 178.241 176.600 -0.086 0.000 0.990 125 E CA 0.733 57.065 56.400 -0.114 0.000 0.821 125 E CB -0.508 29.147 29.700 -0.074 0.000 0.750 125 E HN 0.541 nan 8.360 nan 0.000 0.477 126 N N 0.674 119.326 118.700 -0.081 0.000 2.515 126 N HA -0.035 4.739 4.740 0.057 0.000 0.185 126 N C 0.211 175.757 175.510 0.060 0.000 1.109 126 N CA 0.386 53.446 53.050 0.017 0.000 0.903 126 N CB 0.080 38.547 38.487 -0.033 0.000 0.969 126 N HN 0.320 nan 8.380 nan 0.000 0.450 127 Q N 0.976 120.734 119.800 -0.070 0.000 2.294 127 Q HA 0.159 4.533 4.340 0.057 0.000 0.257 127 Q C -0.471 175.616 176.000 0.145 0.000 0.955 127 Q CA -0.103 55.694 55.803 -0.011 0.000 0.936 127 Q CB 0.513 29.165 28.738 -0.143 0.000 1.188 127 Q HN 0.227 nan 8.270 nan 0.000 0.420 128 H N 0.623 119.700 119.070 0.011 0.000 2.481 128 H HA 0.425 5.014 4.556 0.056 0.000 0.339 128 H C 0.033 175.443 175.328 0.137 0.000 1.131 128 H CA -0.428 55.655 56.048 0.058 0.000 1.301 128 H CB 1.337 31.128 29.762 0.049 0.000 1.476 128 H HN 0.704 nan 8.280 nan 0.000 0.529 129 A N 2.473 125.398 122.820 0.175 0.000 2.842 129 A HA 0.571 4.925 4.320 0.057 0.000 0.298 129 A C 0.932 178.654 177.584 0.229 0.000 1.293 129 A CA 0.104 52.269 52.037 0.212 0.000 0.959 129 A CB -0.647 18.427 19.000 0.125 0.000 1.119 129 A HN 0.750 nan 8.150 nan 0.000 0.564 130 A N 0.000 122.932 122.820 0.186 0.000 2.254 130 A HA 0.000 4.354 4.320 0.057 0.000 0.244 130 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 130 A CB 0.000 18.921 19.000 -0.133 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486