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 1cwo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 1.078 121.012 119.914 0.033 0.000 3.167 2 V HA 0.204 nan 4.120 nan 0.000 0.293 2 V C -2.158 173.967 176.094 0.052 0.000 1.379 2 V CA -0.050 62.274 62.300 0.041 0.000 1.019 2 V CB 2.982 34.827 31.823 0.036 0.000 1.115 2 V HN 0.292 8.501 8.190 0.033 0.000 0.442 3 N N 4.200 122.940 118.700 0.068 0.000 2.492 3 N HA 0.295 nan 4.740 nan 0.000 0.260 3 N C -2.138 173.411 175.510 0.065 0.000 1.215 3 N CA -1.136 51.963 53.050 0.082 0.000 0.923 3 N CB 0.410 38.971 38.487 0.123 0.000 1.092 3 N HN 0.281 8.703 8.380 0.070 0.000 0.448 4 P HA 0.053 nan 4.420 nan 0.000 0.275 4 P C -1.542 175.797 177.300 0.064 0.000 1.228 4 P CA -0.243 62.894 63.100 0.062 0.000 0.786 4 P CB 1.145 32.885 31.700 0.066 0.000 0.927 5 T N 3.283 117.885 114.554 0.080 0.000 2.807 5 T HA 0.570 nan 4.350 nan 0.000 0.279 5 T C -1.241 173.550 174.700 0.152 0.000 0.993 5 T CA -0.217 61.941 62.100 0.097 0.000 0.970 5 T CB 2.071 70.987 68.868 0.082 0.000 0.950 5 T HN 0.265 8.428 8.240 0.080 0.125 0.441 6 V N 5.230 125.261 119.914 0.195 0.000 2.914 6 V HA 0.975 nan 4.120 nan 0.000 0.314 6 V C -1.985 174.293 176.094 0.307 0.000 1.084 6 V CA -1.838 60.599 62.300 0.228 0.000 0.963 6 V CB 3.996 35.952 31.823 0.222 0.000 1.025 6 V HN 0.580 8.886 8.190 0.193 0.000 0.432 7 F N 0.959 121.032 119.950 0.206 0.000 2.588 7 F HA 1.032 nan 4.527 nan 0.000 0.314 7 F C -2.589 173.484 175.800 0.455 0.000 1.069 7 F CA -3.204 54.909 58.000 0.188 0.000 0.931 7 F CB 3.504 42.570 39.000 0.110 0.000 1.260 7 F HN 0.574 8.849 8.300 -0.042 0.000 0.465 8 F N -0.699 119.442 119.950 0.319 0.000 2.529 8 F HA 0.500 nan 4.527 nan 0.000 0.320 8 F C -1.576 174.421 175.800 0.328 0.000 1.118 8 F CA -3.080 55.074 58.000 0.257 0.000 0.915 8 F CB 3.207 42.439 39.000 0.388 0.000 1.161 8 F HN 0.674 9.270 8.300 0.494 0.000 0.445 9 D N 4.205 124.889 120.400 0.473 0.000 2.373 9 D HA 0.523 nan 4.640 nan 0.000 0.227 9 D C -1.078 175.371 176.300 0.249 0.000 1.091 9 D CA -0.378 53.822 54.000 0.333 0.000 0.840 9 D CB 1.223 42.200 40.800 0.295 0.000 1.060 9 D HN 0.795 9.288 8.370 0.386 0.108 0.502 10 I N 2.959 123.662 120.570 0.223 0.000 2.472 10 I HA 0.564 nan 4.170 nan 0.000 0.290 10 I C -1.456 174.724 176.117 0.106 0.000 1.016 10 I CA -1.656 59.753 61.300 0.182 0.000 1.348 10 I CB 0.288 38.384 38.000 0.160 0.000 1.417 10 I HN 0.582 8.920 8.210 0.213 0.000 0.521 11 A N 5.873 128.740 122.820 0.078 0.000 2.454 11 A HA 0.750 nan 4.320 nan 0.000 0.302 11 A C -2.192 175.372 177.584 -0.034 0.000 1.079 11 A CA -1.485 50.568 52.037 0.026 0.000 0.731 11 A CB 3.667 22.686 19.000 0.032 0.000 1.299 11 A HN 0.671 8.883 8.150 0.102 0.000 0.413 12 V N 0.578 120.437 119.914 -0.092 0.000 2.349 12 V HA 0.375 nan 4.120 nan 0.000 0.284 12 V C -0.387 175.622 176.094 -0.142 0.000 1.014 12 V CA -1.304 60.865 62.300 -0.218 0.000 0.826 12 V CB 0.340 31.921 31.823 -0.404 0.000 1.009 12 V HN 0.667 8.711 8.190 -0.062 0.109 0.431 13 D N 9.411 129.745 120.400 -0.110 0.000 2.751 13 D HA -0.382 nan 4.640 nan 0.000 0.233 13 D C 0.247 176.525 176.300 -0.036 0.000 1.149 13 D CA 1.438 55.401 54.000 -0.062 0.000 0.682 13 D CB -1.532 39.233 40.800 -0.059 0.000 1.068 13 D HN 1.076 9.273 8.370 -0.114 0.104 0.429 14 G N -5.350 103.434 108.800 -0.027 0.000 2.268 14 G HA2 -0.523 nan 3.960 nan 0.000 0.240 14 G HA3 -0.523 nan 3.960 nan 0.000 0.240 14 G C -0.178 174.720 174.900 -0.003 0.000 1.010 14 G CA 0.041 45.136 45.100 -0.008 0.000 0.618 14 G HN 0.237 8.494 8.290 -0.031 0.015 0.516 15 E N 3.124 123.317 120.200 -0.012 0.000 2.290 15 E HA 0.360 nan 4.350 nan 0.000 0.277 15 E C -2.076 174.528 176.600 0.007 0.000 1.035 15 E CA -2.864 53.536 56.400 -0.000 0.000 0.873 15 E CB 0.116 29.816 29.700 -0.001 0.000 1.029 15 E HN -0.440 7.728 8.360 -0.027 0.176 0.419 16 P HA -0.050 nan 4.420 nan 0.000 0.267 16 P C -1.498 175.824 177.300 0.038 0.000 1.209 16 P CA 0.593 63.714 63.100 0.036 0.000 0.763 16 P CB 0.417 32.139 31.700 0.038 0.000 0.816 17 L N 5.207 126.458 121.223 0.046 0.000 2.187 17 L HA 0.315 nan 4.340 nan 0.000 0.197 17 L C 0.030 176.933 176.870 0.055 0.000 1.090 17 L CA 0.020 54.892 54.840 0.053 0.000 0.781 17 L CB 1.058 43.152 42.059 0.058 0.000 0.956 17 L HN 0.710 8.867 8.230 0.053 0.105 0.463 18 G N -4.867 103.973 108.800 0.066 0.000 2.321 18 G HA2 -0.059 nan 3.960 nan 0.000 0.296 18 G HA3 -0.059 nan 3.960 nan 0.000 0.296 18 G C -3.358 171.595 174.900 0.089 0.000 1.287 18 G CA -0.271 44.865 45.100 0.060 0.000 0.846 18 G HN -0.973 7.365 8.290 0.081 0.000 0.508 19 R N -0.577 119.963 120.500 0.068 0.000 2.346 19 R HA 0.790 nan 4.340 nan 0.000 0.311 19 R C -1.067 175.253 176.300 0.034 0.000 0.983 19 R CA -0.738 55.423 56.100 0.102 0.000 0.880 19 R CB 1.638 31.974 30.300 0.061 0.000 1.100 19 R HN 0.097 8.388 8.270 0.035 0.000 0.453 20 V N 7.562 127.495 119.914 0.031 0.000 2.417 20 V HA 0.442 nan 4.120 nan 0.000 0.291 20 V C -1.715 174.141 176.094 -0.397 0.000 1.024 20 V CA -1.276 60.889 62.300 -0.225 0.000 0.861 20 V CB 1.718 33.374 31.823 -0.279 0.000 0.985 20 V HN 0.775 9.065 8.190 0.167 0.000 0.436 21 S N 4.779 120.202 115.700 -0.462 0.000 2.503 21 S HA 0.947 nan 4.470 nan 0.000 0.301 21 S C -1.039 173.221 174.600 -0.567 0.000 1.087 21 S CA -2.194 55.797 58.200 -0.349 0.000 1.042 21 S CB 2.278 65.427 63.200 -0.085 0.000 1.043 21 S HN 0.619 8.694 8.310 -0.391 0.000 0.489 22 F N 1.159 121.032 119.950 -0.128 0.000 2.546 22 F HA 0.705 nan 4.527 nan 0.000 0.320 22 F C -1.340 174.344 175.800 -0.193 0.000 1.076 22 F CA -1.487 56.380 58.000 -0.221 0.000 0.928 22 F CB 3.731 42.516 39.000 -0.359 0.000 1.189 22 F HN 1.028 9.381 8.300 0.088 0.000 0.465 23 E N 1.644 121.803 120.200 -0.068 0.000 2.197 23 E HA 0.652 nan 4.350 nan 0.000 0.281 23 E C -1.363 175.007 176.600 -0.384 0.000 0.995 23 E CA -1.569 54.752 56.400 -0.131 0.000 0.808 23 E CB 2.411 32.070 29.700 -0.068 0.000 1.093 23 E HN 0.542 8.839 8.360 -0.105 0.000 0.394 24 L N 5.237 126.315 121.223 -0.241 0.000 2.282 24 L HA 0.417 nan 4.340 nan 0.000 0.288 24 L C 0.120 176.899 176.870 -0.151 0.000 1.033 24 L CA -1.562 53.107 54.840 -0.285 0.000 0.807 24 L CB 1.427 43.473 42.059 -0.023 0.000 1.209 24 L HN 0.663 8.841 8.230 -0.087 0.000 0.423 25 F N 3.870 123.837 119.950 0.029 0.000 2.662 25 F HA 0.077 nan 4.527 nan 0.000 0.365 25 F C 0.021 175.850 175.800 0.048 0.000 1.222 25 F CA -2.593 55.422 58.000 0.025 0.000 1.315 25 F CB -3.005 35.994 39.000 -0.002 0.000 1.711 25 F HN 0.940 8.792 8.300 -0.566 0.108 0.651 26 A N 3.854 126.788 122.820 0.190 0.000 2.019 26 A HA -0.322 nan 4.320 nan 0.000 0.219 26 A C 0.813 178.462 177.584 0.108 0.000 1.164 26 A CA 2.743 54.856 52.037 0.127 0.000 0.644 26 A CB -0.694 18.361 19.000 0.092 0.000 0.805 26 A HN 0.119 8.391 8.150 0.167 -0.022 0.449 27 D N -2.737 117.731 120.400 0.114 0.000 2.219 27 D HA -0.190 nan 4.640 nan 0.000 0.205 27 D C 1.225 177.558 176.300 0.055 0.000 0.970 27 D CA 1.807 55.849 54.000 0.071 0.000 0.851 27 D CB -0.101 40.732 40.800 0.055 0.000 0.943 27 D HN -0.324 8.277 8.370 0.149 -0.142 0.488 28 K N -3.139 117.309 120.400 0.079 0.000 2.387 28 K HA 0.194 nan 4.320 nan 0.000 0.197 28 K C 0.276 176.914 176.600 0.063 0.000 1.127 28 K CA 0.687 57.004 56.287 0.051 0.000 0.950 28 K CB 3.051 35.564 32.500 0.021 0.000 1.017 28 K HN -0.626 7.567 8.250 0.132 0.137 0.519 29 V N -5.459 114.520 119.914 0.108 0.000 2.384 29 V HA 0.613 nan 4.120 nan 0.000 0.257 29 V C -2.357 173.794 176.094 0.096 0.000 0.969 29 V CA -3.734 58.623 62.300 0.095 0.000 0.910 29 V CB -1.024 30.878 31.823 0.132 0.000 1.150 29 V HN -0.150 8.131 8.190 0.151 0.000 0.481 30 P HA -0.247 nan 4.420 nan 0.000 0.215 30 P C 1.236 178.563 177.300 0.045 0.000 1.157 30 P CA 3.145 66.277 63.100 0.054 0.000 0.868 30 P CB 0.229 31.948 31.700 0.031 0.000 0.788 31 K N -2.528 117.881 120.400 0.014 0.000 2.097 31 K HA -0.246 nan 4.320 nan 0.000 0.205 31 K C 2.412 179.030 176.600 0.029 0.000 1.050 31 K CA 3.419 59.688 56.287 -0.030 0.000 0.938 31 K CB -0.046 32.340 32.500 -0.188 0.000 0.718 31 K HN -0.074 8.545 8.250 0.005 -0.366 0.442 32 T N 1.482 116.093 114.554 0.095 0.000 2.857 32 T HA -0.154 nan 4.350 nan 0.000 0.266 32 T C 1.750 176.427 174.700 -0.038 0.000 1.048 32 T CA 4.210 66.377 62.100 0.113 0.000 1.139 32 T CB -0.485 68.443 68.868 0.100 0.000 0.874 32 T HN -0.159 8.400 8.240 0.089 -0.266 0.455 33 A N 1.121 123.974 122.820 0.055 0.000 1.898 33 A HA -0.201 nan 4.320 nan 0.000 0.216 33 A C 1.602 179.244 177.584 0.097 0.000 1.181 33 A CA 3.273 55.376 52.037 0.110 0.000 0.620 33 A CB -0.777 18.303 19.000 0.133 0.000 0.819 33 A HN 0.163 8.365 8.150 0.087 0.000 0.442 34 E N -1.289 118.950 120.200 0.065 0.000 2.077 34 E HA -0.363 nan 4.350 nan 0.000 0.193 34 E C 1.946 178.526 176.600 -0.034 0.000 0.989 34 E CA 2.582 59.000 56.400 0.030 0.000 0.800 34 E CB -0.248 29.479 29.700 0.045 0.000 0.746 34 E HN -0.198 8.203 8.360 0.068 0.000 0.452 35 N N -0.199 118.475 118.700 -0.043 0.000 2.043 35 N HA -0.315 nan 4.740 nan 0.000 0.193 35 N C 1.904 177.390 175.510 -0.040 0.000 1.037 35 N CA 3.209 56.177 53.050 -0.136 0.000 0.851 35 N CB -0.086 38.366 38.487 -0.057 0.000 1.027 35 N HN -0.579 7.812 8.380 0.019 0.000 0.422 36 F N 0.647 120.540 119.950 -0.095 0.000 2.134 36 F HA -0.325 nan 4.527 nan 0.000 0.299 36 F C 1.724 177.534 175.800 0.016 0.000 1.097 36 F CA 3.389 61.395 58.000 0.009 0.000 1.264 36 F CB 0.365 39.350 39.000 -0.025 0.000 1.001 36 F HN -0.635 7.739 8.300 0.124 0.000 0.479 37 R N -0.635 119.943 120.500 0.130 0.000 2.073 37 R HA -0.488 nan 4.340 nan 0.000 0.234 37 R C 2.055 178.289 176.300 -0.111 0.000 1.134 37 R CA 3.499 59.621 56.100 0.038 0.000 0.952 37 R CB -0.078 30.253 30.300 0.050 0.000 0.850 37 R HN 0.059 8.433 8.270 0.172 0.000 0.433 38 A N -1.154 121.568 122.820 -0.164 0.000 1.933 38 A HA -0.201 nan 4.320 nan 0.000 0.218 38 A C 2.400 179.763 177.584 -0.368 0.000 1.175 38 A CA 2.915 54.799 52.037 -0.254 0.000 0.628 38 A CB -0.726 18.104 19.000 -0.283 0.000 0.814 38 A HN 0.055 8.126 8.150 -0.132 0.000 0.444 39 L N -3.533 117.425 121.223 -0.442 0.000 2.201 39 L HA -0.376 nan 4.340 nan 0.000 0.212 39 L C 2.305 178.787 176.870 -0.646 0.000 1.105 39 L CA 2.790 57.205 54.840 -0.708 0.000 0.775 39 L CB -0.478 40.940 42.059 -1.069 0.000 0.913 39 L HN -0.098 7.916 8.230 -0.361 0.000 0.440 40 S N -1.229 114.240 115.700 -0.384 0.000 2.395 40 S HA -0.271 nan 4.470 nan 0.000 0.225 40 S C 0.931 175.412 174.600 -0.197 0.000 1.027 40 S CA 3.310 61.407 58.200 -0.171 0.000 0.965 40 S CB 0.302 63.454 63.200 -0.080 0.000 0.812 40 S HN -0.296 7.661 8.310 -0.358 0.138 0.482 41 T N -6.891 107.538 114.554 -0.209 0.000 3.043 41 T HA 0.141 nan 4.350 nan 0.000 0.263 41 T C 1.669 176.239 174.700 -0.216 0.000 1.094 41 T CA 0.328 62.322 62.100 -0.177 0.000 1.127 41 T CB 0.661 69.447 68.868 -0.137 0.000 0.905 41 T HN -0.594 7.424 8.240 -0.224 0.087 0.490 42 G N 3.577 112.192 108.800 -0.309 0.000 2.148 42 G HA2 -0.394 nan 3.960 nan 0.000 0.254 42 G HA3 -0.394 nan 3.960 nan 0.000 0.254 42 G C 0.563 175.248 174.900 -0.358 0.000 0.981 42 G CA 0.369 45.251 45.100 -0.362 0.000 0.670 42 G HN 0.040 8.092 8.290 -0.349 0.029 0.528 43 E N 0.247 120.258 120.200 -0.316 0.000 2.331 43 E HA -0.254 nan 4.350 nan 0.000 0.199 43 E C 0.726 177.125 176.600 -0.336 0.000 1.008 43 E CA 2.206 58.443 56.400 -0.271 0.000 0.843 43 E CB -0.487 29.087 29.700 -0.211 0.000 0.761 43 E HN -0.417 7.710 8.360 -0.296 0.056 0.507 44 K N -2.749 117.335 120.400 -0.526 0.000 2.417 44 K HA 0.084 nan 4.320 nan 0.000 0.196 44 K C 0.352 176.555 176.600 -0.663 0.000 1.023 44 K CA -1.039 54.873 56.287 -0.625 0.000 1.122 44 K CB -0.450 31.496 32.500 -0.923 0.000 0.850 44 K HN -0.324 7.519 8.250 -0.607 0.043 0.521 45 G N -0.168 108.323 108.800 -0.515 0.000 2.175 45 G HA2 -0.363 nan 3.960 nan 0.000 0.244 45 G HA3 -0.363 nan 3.960 nan 0.000 0.244 45 G C -1.244 173.523 174.900 -0.221 0.000 0.982 45 G CA 0.519 45.441 45.100 -0.296 0.000 0.641 45 G HN 0.163 7.993 8.290 -0.467 0.179 0.527 46 F N -4.881 114.890 119.950 -0.298 0.000 2.686 46 F HA 0.491 nan 4.527 nan 0.000 0.311 46 F C -2.253 173.106 175.800 -0.735 0.000 1.128 46 F CA -2.811 54.905 58.000 -0.474 0.000 0.946 46 F CB 1.627 40.372 39.000 -0.425 0.000 1.336 46 F HN -0.993 6.596 8.300 -1.079 0.064 0.457 47 G N -1.755 106.522 108.800 -0.872 0.000 2.323 47 G HA2 -0.116 nan 3.960 nan 0.000 0.291 47 G HA3 -0.116 nan 3.960 nan 0.000 0.291 47 G C -1.774 172.698 174.900 -0.714 0.000 1.278 47 G CA 0.133 44.648 45.100 -0.974 0.000 0.860 47 G HN -0.484 7.248 8.290 -0.931 0.000 0.504 48 Y N -1.608 118.498 120.300 -0.324 0.000 2.373 48 Y HA -0.202 nan 4.550 nan 0.000 0.293 48 Y C 1.107 176.880 175.900 -0.213 0.000 1.129 48 Y CA 0.608 58.585 58.100 -0.205 0.000 1.226 48 Y CB 0.517 38.778 38.460 -0.332 0.000 1.000 48 Y HN -0.240 7.657 8.280 -0.638 0.000 0.549 49 K N -0.156 120.196 120.400 -0.079 0.000 2.466 49 K HA -0.410 nan 4.320 nan 0.000 0.278 49 K C 0.796 177.386 176.600 -0.017 0.000 1.048 49 K CA 2.007 58.250 56.287 -0.073 0.000 1.088 49 K CB -0.457 31.992 32.500 -0.086 0.000 0.884 49 K HN -0.437 7.727 8.250 -0.143 0.000 0.478 50 G N 5.763 114.563 108.800 -0.000 0.000 2.195 50 G HA2 -0.291 nan 3.960 nan 0.000 0.246 50 G HA3 -0.291 nan 3.960 nan 0.000 0.246 50 G C -0.534 174.415 174.900 0.081 0.000 0.984 50 G CA -0.217 44.903 45.100 0.033 0.000 0.633 50 G HN 0.669 8.945 8.290 -0.023 0.000 0.525 51 S N -0.008 115.760 115.700 0.114 0.000 2.669 51 S HA 0.284 nan 4.470 nan 0.000 0.270 51 S C -0.673 173.982 174.600 0.091 0.000 1.225 51 S CA -1.056 57.262 58.200 0.198 0.000 0.991 51 S CB 2.459 65.807 63.200 0.245 0.000 0.987 51 S HN -0.286 7.998 8.310 0.072 0.069 0.552 52 C N -1.294 118.081 119.300 0.127 0.000 2.630 52 C HA 0.831 nan 4.460 nan 0.000 0.346 52 C C 0.094 175.106 174.990 0.037 0.000 1.245 52 C CA -1.436 57.647 59.018 0.108 0.000 1.804 52 C CB 2.772 30.596 27.740 0.140 0.000 2.279 52 C HN 0.357 8.729 8.230 0.237 0.000 0.498 53 F N 2.634 122.643 119.950 0.098 0.000 2.377 53 F HA 0.085 nan 4.527 nan 0.000 0.360 53 F C 0.262 176.082 175.800 0.034 0.000 1.147 53 F CA -0.180 57.846 58.000 0.044 0.000 1.170 53 F CB -0.123 38.901 39.000 0.039 0.000 1.339 53 F HN 0.342 8.888 8.300 0.410 0.000 0.552 54 H N 2.210 121.333 119.070 0.087 0.000 2.547 54 H HA -0.054 nan 4.556 nan 0.000 0.272 54 H C -0.516 174.855 175.328 0.071 0.000 0.989 54 H CA 0.597 56.687 56.048 0.070 0.000 1.214 54 H CB 0.547 30.326 29.762 0.029 0.000 1.389 54 H HN -0.169 8.259 8.280 0.247 0.000 0.577 55 R N -1.056 119.217 120.500 -0.378 0.000 2.518 55 R HA 0.354 nan 4.340 nan 0.000 0.296 55 R C -2.762 173.467 176.300 -0.118 0.000 1.080 55 R CA -0.369 55.593 56.100 -0.232 0.000 0.922 55 R CB 2.622 32.709 30.300 -0.355 0.000 1.184 55 R HN -0.925 7.018 8.270 -0.475 0.041 0.445 56 I N 7.324 127.881 120.570 -0.022 0.000 2.468 56 I HA 0.571 nan 4.170 nan 0.000 0.285 56 I C -1.933 174.201 176.117 0.028 0.000 1.039 56 I CA -0.709 60.593 61.300 0.002 0.000 1.074 56 I CB 3.451 41.477 38.000 0.043 0.000 1.228 56 I HN 0.766 8.875 8.210 0.005 0.103 0.436 57 I N 6.981 127.571 120.570 0.033 0.000 2.390 57 I HA 0.397 nan 4.170 nan 0.000 0.283 57 I C -2.387 173.805 176.117 0.125 0.000 1.016 57 I CA -3.439 57.926 61.300 0.108 0.000 1.151 57 I CB 2.130 40.267 38.000 0.228 0.000 1.293 57 I HN 0.494 8.693 8.210 -0.017 0.000 0.458 58 P HA -0.204 nan 4.420 nan 0.000 0.264 58 P C -0.169 177.204 177.300 0.121 0.000 1.183 58 P CA 0.851 63.999 63.100 0.080 0.000 0.763 58 P CB -0.222 31.505 31.700 0.045 0.000 0.807 59 G N 2.890 111.763 108.800 0.123 0.000 2.184 59 G HA2 -0.343 nan 3.960 nan 0.000 0.264 59 G HA3 -0.343 nan 3.960 nan 0.000 0.264 59 G C -1.208 173.853 174.900 0.268 0.000 0.975 59 G CA 0.813 46.003 45.100 0.151 0.000 0.642 59 G HN 0.549 9.239 8.290 0.093 -0.344 0.536 60 F N 1.064 121.059 119.950 0.075 0.000 2.043 60 F HA 0.577 nan 4.527 nan 0.000 0.236 60 F C -2.273 173.573 175.800 0.077 0.000 1.117 60 F CA -0.266 57.791 58.000 0.094 0.000 1.263 60 F CB 2.026 41.080 39.000 0.090 0.000 1.642 60 F HN -0.326 8.066 8.300 0.275 0.073 0.518 61 M N -7.881 111.582 119.600 -0.228 0.000 3.012 61 M HA 0.388 nan 4.480 nan 0.000 0.272 61 M C -2.814 173.387 176.300 -0.165 0.000 1.187 61 M CA -0.929 54.207 55.300 -0.273 0.000 0.813 61 M CB 3.059 35.315 32.600 -0.573 0.000 1.626 61 M HN -0.492 7.731 8.290 -0.112 0.000 0.507 62 C N -0.216 119.066 119.300 -0.031 0.000 2.319 62 C HA 0.699 nan 4.460 nan 0.000 0.323 62 C C -1.431 173.655 174.990 0.159 0.000 1.277 62 C CA -0.910 58.129 59.018 0.035 0.000 1.517 62 C CB 0.418 28.137 27.740 -0.034 0.000 2.206 62 C HN 0.485 8.743 8.230 0.046 0.000 0.486 63 Q N 5.466 125.295 119.800 0.049 0.000 2.282 63 Q HA 0.810 nan 4.340 nan 0.000 0.260 63 Q C -1.553 174.286 176.000 -0.270 0.000 0.964 63 Q CA -1.491 54.234 55.803 -0.130 0.000 0.880 63 Q CB 3.342 31.903 28.738 -0.295 0.000 1.286 63 Q HN 0.888 9.153 8.270 -0.008 0.000 0.445 64 G N 1.441 109.824 108.800 -0.694 0.000 2.815 64 G HA2 0.682 nan 3.960 nan 0.000 0.305 64 G HA3 0.682 nan 3.960 nan 0.000 0.305 64 G C -2.024 172.425 174.900 -0.751 0.000 1.277 64 G CA -0.447 44.167 45.100 -0.810 0.000 0.795 64 G HN 0.359 8.068 8.290 -0.967 0.000 0.528 65 G N -2.496 106.091 108.800 -0.355 0.000 2.176 65 G HA2 -0.418 nan 3.960 nan 0.000 0.232 65 G HA3 -0.418 nan 3.960 nan 0.000 0.232 65 G C -1.237 173.742 174.900 0.132 0.000 0.986 65 G CA 0.176 45.379 45.100 0.172 0.000 0.643 65 G HN 0.114 8.181 8.290 -0.372 0.000 0.522 66 D N 1.447 121.796 120.400 -0.085 0.000 2.483 66 D HA 0.035 nan 4.640 nan 0.000 0.220 66 D C 0.151 176.229 176.300 -0.370 0.000 1.173 66 D CA -1.913 51.902 54.000 -0.309 0.000 0.964 66 D CB -1.451 39.105 40.800 -0.408 0.000 1.046 66 D HN -0.214 8.061 8.370 -0.073 0.052 0.517 67 F N 1.627 121.456 119.950 -0.201 0.000 2.797 67 F HA 0.229 nan 4.527 nan 0.000 0.302 67 F C -0.312 175.189 175.800 -0.500 0.000 1.130 67 F CA -0.044 57.774 58.000 -0.304 0.000 1.387 67 F CB -0.685 38.285 39.000 -0.050 0.000 1.107 67 F HN -0.512 7.288 8.300 -0.793 0.024 0.577 68 T N -2.920 111.295 114.554 -0.565 0.000 3.004 68 T HA 0.012 nan 4.350 nan 0.000 0.243 68 T C 1.667 176.177 174.700 -0.316 0.000 1.020 68 T CA 1.084 62.986 62.100 -0.329 0.000 1.145 68 T CB 0.530 69.209 68.868 -0.315 0.000 0.876 68 T HN -0.591 7.287 8.240 -0.765 -0.097 0.449 69 R N -1.545 118.735 120.500 -0.367 0.000 2.335 69 R HA 0.148 nan 4.340 nan 0.000 0.210 69 R C -0.383 175.858 176.300 -0.098 0.000 0.892 69 R CA -0.639 55.355 56.100 -0.176 0.000 1.048 69 R CB 1.085 31.294 30.300 -0.151 0.000 1.067 69 R HN -0.071 8.254 8.270 -0.445 -0.322 0.524 70 H N -4.416 114.572 119.070 -0.136 0.000 3.010 70 H HA -0.342 nan 4.556 nan 0.000 0.272 70 H C -0.684 174.529 175.328 -0.191 0.000 1.151 70 H CA 1.299 57.270 56.048 -0.130 0.000 1.159 70 H CB -2.165 27.570 29.762 -0.046 0.000 1.295 70 H HN -0.230 7.869 8.280 -0.615 -0.187 0.344 71 N N -3.924 114.640 118.700 -0.227 0.000 2.118 71 N HA 0.014 nan 4.740 nan 0.000 0.226 71 N C 0.342 175.604 175.510 -0.412 0.000 1.305 71 N CA -0.790 52.120 53.050 -0.233 0.000 0.890 71 N CB 1.688 40.130 38.487 -0.075 0.000 1.118 71 N HN -0.391 8.001 8.380 -0.260 -0.168 0.511 72 G N -0.924 107.471 108.800 -0.674 0.000 2.195 72 G HA2 -0.270 nan 3.960 nan 0.000 0.224 72 G HA3 -0.270 nan 3.960 nan 0.000 0.224 72 G C 0.161 174.956 174.900 -0.176 0.000 0.990 72 G CA 0.482 45.324 45.100 -0.430 0.000 0.639 72 G HN 0.257 8.421 8.290 -0.685 -0.285 0.514 73 T N -2.239 112.211 114.554 -0.173 0.000 3.060 73 T HA 0.235 nan 4.350 nan 0.000 0.249 73 T C 0.221 174.836 174.700 -0.142 0.000 1.079 73 T CA -0.553 61.478 62.100 -0.114 0.000 1.013 73 T CB 0.930 69.748 68.868 -0.083 0.000 0.975 73 T HN -0.094 8.326 8.240 -0.208 -0.305 0.518 74 G N 1.329 110.002 108.800 -0.212 0.000 2.990 74 G HA2 0.537 nan 3.960 nan 0.000 0.208 74 G HA3 0.537 nan 3.960 nan 0.000 0.208 74 G C -1.005 173.695 174.900 -0.332 0.000 1.334 74 G CA -1.258 43.688 45.100 -0.258 0.000 1.024 74 G HN -0.514 7.890 8.290 -0.250 -0.264 0.574 75 G N -2.433 106.065 108.800 -0.503 0.000 2.707 75 G HA2 -0.219 nan 3.960 nan 0.000 0.686 75 G HA3 -0.219 nan 3.960 nan 0.000 0.686 75 G C -2.517 172.112 174.900 -0.452 0.000 1.315 75 G CA -0.395 44.248 45.100 -0.762 0.000 0.832 75 G HN -0.187 7.816 8.290 -0.479 0.000 0.573 76 K N -2.561 117.604 120.400 -0.391 0.000 2.607 76 K HA 0.386 nan 4.320 nan 0.000 0.287 76 K C -1.816 174.842 176.600 0.096 0.000 0.996 76 K CA -1.594 54.632 56.287 -0.102 0.000 0.876 76 K CB 2.869 35.279 32.500 -0.150 0.000 1.496 76 K HN -0.401 7.480 8.250 -0.614 0.000 0.415 77 S N -1.453 114.349 115.700 0.171 0.000 2.681 77 S HA 0.391 nan 4.470 nan 0.000 0.270 77 S C 1.945 176.598 174.600 0.089 0.000 1.209 77 S CA -0.960 57.363 58.200 0.206 0.000 0.988 77 S CB 2.136 65.570 63.200 0.390 0.000 1.006 77 S HN -0.081 8.327 8.310 0.164 0.000 0.558 78 I N -6.105 114.353 120.570 -0.187 0.000 3.564 78 I HA 0.026 nan 4.170 nan 0.000 0.294 78 I C -0.343 175.527 176.117 -0.412 0.000 1.289 78 I CA 1.538 62.674 61.300 -0.275 0.000 1.325 78 I CB -0.187 37.493 38.000 -0.534 0.000 1.039 78 I HN 0.343 8.635 8.210 -0.355 -0.296 0.474 79 Y N -1.184 119.100 120.300 -0.027 0.000 2.507 79 Y HA 0.142 nan 4.550 nan 0.000 0.254 79 Y C -0.005 175.907 175.900 0.019 0.000 1.171 79 Y CA -1.184 56.889 58.100 -0.045 0.000 1.238 79 Y CB 0.358 38.735 38.460 -0.138 0.000 1.148 79 Y HN -0.638 7.449 8.280 -0.186 0.082 0.525 80 G N -0.857 108.028 108.800 0.142 0.000 2.265 80 G HA2 -0.208 nan 3.960 nan 0.000 0.246 80 G HA3 -0.208 nan 3.960 nan 0.000 0.246 80 G C -1.515 173.442 174.900 0.095 0.000 1.299 80 G CA -0.581 44.582 45.100 0.105 0.000 1.117 80 G HN -1.011 7.274 8.290 0.101 0.065 0.485 81 E N 1.594 121.839 120.200 0.075 0.000 2.015 81 E HA -0.152 nan 4.350 nan 0.000 0.191 81 E C 0.046 176.713 176.600 0.111 0.000 0.991 81 E CA 2.452 58.883 56.400 0.051 0.000 0.802 81 E CB 0.438 30.151 29.700 0.021 0.000 0.759 81 E HN 0.242 8.644 8.360 0.070 0.000 0.447 82 K N -4.191 116.300 120.400 0.151 0.000 2.480 82 K HA 0.482 nan 4.320 nan 0.000 0.258 82 K C -1.020 175.757 176.600 0.296 0.000 0.990 82 K CA -1.247 55.152 56.287 0.187 0.000 0.857 82 K CB 4.216 36.754 32.500 0.062 0.000 1.384 82 K HN -0.491 7.837 8.250 0.131 0.000 0.446 83 F N -1.911 118.076 119.950 0.062 0.000 2.613 83 F HA 0.373 nan 4.527 nan 0.000 0.314 83 F C -2.288 173.510 175.800 -0.003 0.000 1.075 83 F CA -2.651 55.361 58.000 0.020 0.000 0.945 83 F CB 2.760 41.761 39.000 0.000 0.000 1.310 83 F HN 0.552 8.842 8.300 -0.017 0.000 0.467 84 E N -1.492 118.736 120.200 0.047 0.000 2.428 84 E HA -0.179 nan 4.350 nan 0.000 0.257 84 E C -0.758 175.755 176.600 -0.144 0.000 1.197 84 E CA -0.150 56.221 56.400 -0.049 0.000 0.974 84 E CB 0.437 30.139 29.700 0.003 0.000 0.976 84 E HN 0.044 8.506 8.360 0.169 0.000 0.463 85 D N 1.951 122.270 120.400 -0.136 0.000 2.336 85 D HA 0.009 nan 4.640 nan 0.000 0.249 85 D C -0.209 175.941 176.300 -0.250 0.000 1.213 85 D CA 0.610 54.474 54.000 -0.228 0.000 0.870 85 D CB -0.184 40.503 40.800 -0.188 0.000 1.076 85 D HN 0.017 8.756 8.370 -0.079 -0.416 0.483 86 E N 6.296 126.379 120.200 -0.194 0.000 2.023 86 E HA -0.375 nan 4.350 nan 0.000 0.196 86 E C -0.969 175.502 176.600 -0.215 0.000 1.003 86 E CA 2.426 58.748 56.400 -0.131 0.000 0.809 86 E CB 0.585 30.263 29.700 -0.037 0.000 0.755 86 E HN 0.658 8.924 8.360 -0.157 0.000 0.449 87 N N -6.487 111.991 118.700 -0.371 0.000 3.185 87 N HA -0.053 nan 4.740 nan 0.000 0.238 87 N C -1.646 173.515 175.510 -0.581 0.000 1.451 87 N CA -0.329 52.495 53.050 -0.376 0.000 0.888 87 N CB 0.867 39.278 38.487 -0.127 0.000 1.413 87 N HN -0.601 7.537 8.380 -0.404 0.000 0.511 88 F N -3.008 116.967 119.950 0.041 0.000 2.908 88 F HA 0.413 nan 4.527 nan 0.000 0.328 88 F C -0.075 175.742 175.800 0.029 0.000 1.211 88 F CA -1.399 56.628 58.000 0.045 0.000 1.291 88 F CB -0.227 38.804 39.000 0.052 0.000 0.962 88 F HN 0.290 8.599 8.300 0.015 0.000 0.505 89 I N -0.608 120.022 120.570 0.101 0.000 2.179 89 I HA -0.343 nan 4.170 nan 0.000 0.242 89 I C 0.320 176.461 176.117 0.041 0.000 1.088 89 I CA 3.193 64.528 61.300 0.059 0.000 1.357 89 I CB 0.134 38.142 38.000 0.013 0.000 1.051 89 I HN -0.546 7.890 8.210 0.037 -0.203 0.409 90 L N -2.503 118.738 121.223 0.029 0.000 2.375 90 L HA 0.094 nan 4.340 nan 0.000 0.271 90 L C -1.154 175.706 176.870 -0.018 0.000 1.107 90 L CA -0.615 54.215 54.840 -0.016 0.000 0.806 90 L CB 0.478 42.517 42.059 -0.034 0.000 1.146 90 L HN -0.159 8.096 8.230 0.042 0.000 0.447 91 K N -1.199 119.173 120.400 -0.047 0.000 2.295 91 K HA 0.296 nan 4.320 nan 0.000 0.239 91 K C -0.570 175.952 176.600 -0.130 0.000 0.991 91 K CA -1.613 54.650 56.287 -0.040 0.000 0.845 91 K CB 2.671 35.197 32.500 0.043 0.000 1.197 91 K HN -0.007 8.213 8.250 -0.050 0.000 0.441 92 H N 2.203 121.288 119.070 0.024 0.000 3.045 92 H HA 0.122 nan 4.556 nan 0.000 0.254 92 H C 0.641 175.968 175.328 -0.002 0.000 1.747 92 H CA 0.023 56.070 56.048 -0.001 0.000 1.444 92 H CB -2.048 27.699 29.762 -0.024 0.000 1.778 92 H HN 0.298 9.052 8.280 0.218 -0.343 0.544 93 T N -1.892 112.699 114.554 0.062 0.000 3.067 93 T HA 0.037 nan 4.350 nan 0.000 0.261 93 T C -0.177 174.557 174.700 0.056 0.000 1.110 93 T CA 0.502 62.633 62.100 0.052 0.000 1.113 93 T CB 0.317 69.199 68.868 0.024 0.000 0.917 93 T HN -0.083 8.141 8.240 0.018 0.027 0.499 94 G N 0.338 109.175 108.800 0.062 0.000 2.340 94 G HA2 0.169 nan 3.960 nan 0.000 0.299 94 G HA3 0.169 nan 3.960 nan 0.000 0.299 94 G C -3.493 171.445 174.900 0.063 0.000 1.291 94 G CA -0.624 44.513 45.100 0.062 0.000 0.841 94 G HN -0.733 7.556 8.290 0.067 0.041 0.500 95 P HA -0.011 nan 4.420 nan 0.000 0.272 95 P C -0.074 177.247 177.300 0.035 0.000 1.223 95 P CA -0.481 62.652 63.100 0.055 0.000 0.784 95 P CB -0.029 31.700 31.700 0.050 0.000 0.923 96 G N 1.288 110.107 108.800 0.032 0.000 2.195 96 G HA2 -0.366 nan 3.960 nan 0.000 0.246 96 G HA3 -0.366 nan 3.960 nan 0.000 0.246 96 G C -0.078 174.813 174.900 -0.014 0.000 0.984 96 G CA 0.014 45.122 45.100 0.012 0.000 0.633 96 G HN 0.689 8.907 8.290 0.046 0.099 0.525 97 I N 2.393 122.949 120.570 -0.024 0.000 2.556 97 I HA 0.062 nan 4.170 nan 0.000 0.284 97 I C -1.437 174.538 176.117 -0.236 0.000 1.114 97 I CA -0.776 60.460 61.300 -0.107 0.000 1.418 97 I CB -0.858 37.102 38.000 -0.067 0.000 1.394 97 I HN -0.734 7.413 8.210 0.013 0.071 0.552 98 L N 8.704 129.647 121.223 -0.467 0.000 2.272 98 L HA 0.624 nan 4.340 nan 0.000 0.289 98 L C -2.188 174.102 176.870 -0.967 0.000 1.032 98 L CA -1.327 53.049 54.840 -0.774 0.000 0.810 98 L CB 1.985 43.325 42.059 -1.197 0.000 1.205 98 L HN 0.396 8.253 8.230 -0.469 0.092 0.422 99 S N 4.605 119.822 115.700 -0.806 0.000 2.595 99 S HA 0.677 nan 4.470 nan 0.000 0.281 99 S C -1.787 172.760 174.600 -0.089 0.000 1.117 99 S CA -1.352 56.525 58.200 -0.538 0.000 0.873 99 S CB 2.629 65.359 63.200 -0.783 0.000 1.108 99 S HN 0.883 8.727 8.310 -0.777 0.000 0.477 100 M N 3.283 123.087 119.600 0.340 0.000 2.146 100 M HA 0.248 nan 4.480 nan 0.000 0.357 100 M C -0.705 175.961 176.300 0.610 0.000 1.261 100 M CA -2.643 52.921 55.300 0.439 0.000 1.106 100 M CB -0.303 32.457 32.600 0.267 0.000 1.612 100 M HN 0.069 8.574 8.290 0.358 0.000 0.470 101 A N 5.187 128.347 122.820 0.567 0.000 2.332 101 A HA 0.141 nan 4.320 nan 0.000 0.258 101 A C -2.108 175.698 177.584 0.370 0.000 1.087 101 A CA -0.578 51.775 52.037 0.527 0.000 0.802 101 A CB 0.883 20.078 19.000 0.325 0.000 1.042 101 A HN 0.295 8.632 8.150 0.488 0.107 0.489 102 N N -2.854 116.044 118.700 0.330 0.000 3.364 102 N HA 0.221 nan 4.740 nan 0.000 0.294 102 N C -1.960 173.620 175.510 0.118 0.000 1.562 102 N CA -0.488 52.653 53.050 0.153 0.000 0.862 102 N CB 2.056 40.576 38.487 0.055 0.000 1.691 102 N HN -0.286 8.350 8.380 0.427 0.000 0.572 103 A N -1.959 120.893 122.820 0.054 0.000 2.643 103 A HA 0.328 nan 4.320 nan 0.000 0.295 103 A C -1.307 176.291 177.584 0.024 0.000 1.065 103 A CA -0.495 51.568 52.037 0.043 0.000 0.986 103 A CB 0.434 19.450 19.000 0.026 0.000 1.212 103 A HN 0.475 8.641 8.150 0.027 0.000 0.516 104 G N -2.059 106.747 108.800 0.009 0.000 2.384 104 G HA2 -0.202 nan 3.960 nan 0.000 0.668 104 G HA3 -0.202 nan 3.960 nan 0.000 0.668 104 G C -3.309 171.582 174.900 -0.014 0.000 1.280 104 G CA -0.347 44.750 45.100 -0.005 0.000 0.992 104 G HN -0.464 7.766 8.290 0.005 0.064 0.512 105 P HA -0.247 nan 4.420 nan 0.000 0.265 105 P C -1.159 176.145 177.300 0.007 0.000 1.193 105 P CA 0.331 63.444 63.100 0.022 0.000 0.765 105 P CB -0.128 31.591 31.700 0.031 0.000 0.823 106 N N 1.096 119.795 118.700 -0.001 0.000 2.688 106 N HA -0.380 nan 4.740 nan 0.000 0.258 106 N C -0.382 175.090 175.510 -0.064 0.000 1.016 106 N CA 1.579 54.603 53.050 -0.044 0.000 0.747 106 N CB -1.228 37.251 38.487 -0.013 0.000 0.895 106 N HN 0.277 9.046 8.380 0.028 -0.372 0.543 107 T N -7.922 106.577 114.554 -0.092 0.000 3.571 107 T HA 0.145 nan 4.350 nan 0.000 0.292 107 T C -0.589 174.041 174.700 -0.118 0.000 0.994 107 T CA -1.280 60.776 62.100 -0.074 0.000 0.996 107 T CB 0.731 69.583 68.868 -0.027 0.000 1.185 107 T HN 0.023 8.204 8.240 -0.099 0.000 0.482 108 N N 2.516 121.037 118.700 -0.299 0.000 2.513 108 N HA 0.071 nan 4.740 nan 0.000 0.268 108 N C -0.584 174.812 175.510 -0.189 0.000 1.180 108 N CA 1.243 54.051 53.050 -0.402 0.000 0.948 108 N CB 1.386 39.240 38.487 -1.055 0.000 1.083 108 N HN -0.426 7.722 8.380 -0.387 0.000 0.455 109 G N 1.584 110.409 108.800 0.042 0.000 2.844 109 G HA2 0.354 nan 3.960 nan 0.000 0.204 109 G HA3 0.354 nan 3.960 nan 0.000 0.204 109 G C -1.517 173.553 174.900 0.282 0.000 1.815 109 G CA 0.062 45.267 45.100 0.176 0.000 0.739 109 G HN 0.468 8.785 8.290 0.046 0.000 0.807 110 S N -1.243 114.588 115.700 0.218 0.000 2.589 110 S HA 0.021 nan 4.470 nan 0.000 0.235 110 S C 0.348 175.264 174.600 0.526 0.000 1.051 110 S CA -0.209 58.221 58.200 0.384 0.000 0.978 110 S CB 1.501 64.878 63.200 0.295 0.000 0.929 110 S HN 0.039 8.413 8.310 0.107 0.000 0.523 111 Q N 0.950 120.930 119.800 0.300 0.000 2.332 111 Q HA 0.098 nan 4.340 nan 0.000 0.263 111 Q C -0.933 175.283 176.000 0.360 0.000 0.979 111 Q CA 0.579 56.520 55.803 0.230 0.000 0.885 111 Q CB 1.001 29.804 28.738 0.108 0.000 1.218 111 Q HN -0.504 7.877 8.270 0.186 0.000 0.405 112 F N -1.347 118.787 119.950 0.306 0.000 2.692 112 F HA 0.993 nan 4.527 nan 0.000 0.320 112 F C -2.576 173.440 175.800 0.360 0.000 1.123 112 F CA -2.507 55.698 58.000 0.342 0.000 0.961 112 F CB 3.537 42.774 39.000 0.395 0.000 1.383 112 F HN 0.278 8.218 8.300 -0.599 0.000 0.483 113 F N -6.011 114.078 119.950 0.231 0.000 2.619 113 F HA 0.792 nan 4.527 nan 0.000 0.308 113 F C -2.547 173.352 175.800 0.165 0.000 1.097 113 F CA -1.910 56.134 58.000 0.073 0.000 0.953 113 F CB 3.258 42.186 39.000 -0.119 0.000 1.287 113 F HN 0.728 9.111 8.300 0.138 0.000 0.446 114 I N 0.576 121.340 120.570 0.322 0.000 2.330 114 I HA 0.444 nan 4.170 nan 0.000 0.289 114 I C -0.431 175.788 176.117 0.170 0.000 1.001 114 I CA -1.711 59.703 61.300 0.190 0.000 1.193 114 I CB 1.198 39.360 38.000 0.271 0.000 1.345 114 I HN 0.459 8.890 8.210 0.370 0.000 0.461 115 C N 9.244 128.627 119.300 0.138 0.000 2.637 115 C HA 0.092 nan 4.460 nan 0.000 0.418 115 C C 1.424 176.476 174.990 0.103 0.000 1.319 115 C CA 0.969 60.076 59.018 0.149 0.000 1.949 115 C CB -0.546 27.295 27.740 0.168 0.000 2.639 115 C HN 0.796 9.063 8.230 0.063 0.000 0.594 116 T N -0.746 113.873 114.554 0.109 0.000 3.044 116 T HA 0.252 nan 4.350 nan 0.000 0.260 116 T C -0.880 173.887 174.700 0.112 0.000 1.019 116 T CA -0.373 61.783 62.100 0.093 0.000 0.921 116 T CB 0.294 69.210 68.868 0.081 0.000 1.053 116 T HN 0.795 9.009 8.240 0.127 0.103 0.533 117 A N 1.040 123.946 122.820 0.144 0.000 2.599 117 A HA 0.218 nan 4.320 nan 0.000 0.290 117 A C -2.747 174.919 177.584 0.137 0.000 1.101 117 A CA -0.592 51.533 52.037 0.146 0.000 0.674 117 A CB 2.057 21.170 19.000 0.188 0.000 1.277 117 A HN -0.763 7.415 8.150 0.159 0.067 0.419 118 K N -0.827 119.644 120.400 0.119 0.000 2.416 118 K HA -0.099 nan 4.320 nan 0.000 0.283 118 K C -0.569 176.048 176.600 0.028 0.000 1.037 118 K CA 0.753 57.094 56.287 0.090 0.000 0.995 118 K CB 0.099 32.658 32.500 0.098 0.000 0.938 118 K HN -0.048 8.274 8.250 0.121 0.000 0.475 119 T N 4.554 119.014 114.554 -0.156 0.000 3.585 119 T HA 0.283 nan 4.350 nan 0.000 0.252 119 T C 0.718 174.978 174.700 -0.733 0.000 1.382 119 T CA -1.774 59.818 62.100 -0.846 0.000 1.584 119 T CB -0.164 68.206 68.868 -0.830 0.000 0.892 119 T HN 0.107 8.329 8.240 -0.030 0.000 0.671 120 E N 2.359 122.429 120.200 -0.217 0.000 2.331 120 E HA -0.188 nan 4.350 nan 0.000 0.199 120 E C 1.210 177.825 176.600 0.025 0.000 1.008 120 E CA 2.447 58.843 56.400 -0.007 0.000 0.843 120 E CB -1.083 28.687 29.700 0.117 0.000 0.761 120 E HN 0.802 9.134 8.360 -0.048 0.000 0.507 121 W N -3.051 118.255 121.300 0.009 0.000 2.825 121 W HA -0.031 nan 4.660 nan 0.000 0.243 121 W C -0.104 176.416 176.519 0.001 0.000 1.293 121 W CA 0.478 57.818 57.345 -0.009 0.000 1.403 121 W CB -0.884 28.549 29.460 -0.044 0.000 1.134 121 W HN -0.257 7.912 8.180 0.053 0.043 0.666 122 L N -3.144 117.841 121.223 -0.396 0.000 2.585 122 L HA 0.033 nan 4.340 nan 0.000 0.226 122 L C -0.638 176.237 176.870 0.009 0.000 1.113 122 L CA -0.504 54.178 54.840 -0.263 0.000 0.876 122 L CB -0.330 41.302 42.059 -0.711 0.000 1.072 122 L HN -0.555 7.098 8.230 -0.680 0.169 0.468 123 D N 0.329 120.780 120.400 0.085 0.000 2.458 123 D HA -0.153 nan 4.640 nan 0.000 0.243 123 D C 1.253 177.566 176.300 0.021 0.000 1.146 123 D CA 2.189 56.311 54.000 0.204 0.000 0.877 123 D CB -0.201 40.689 40.800 0.151 0.000 1.176 123 D HN -0.690 7.507 8.370 0.007 0.177 0.461 124 G N 2.709 111.448 108.800 -0.102 0.000 2.184 124 G HA2 -0.439 nan 3.960 nan 0.000 0.264 124 G HA3 -0.439 nan 3.960 nan 0.000 0.264 124 G C -0.307 173.984 174.900 -1.016 0.000 0.975 124 G CA 0.768 45.448 45.100 -0.700 0.000 0.642 124 G HN 0.547 8.903 8.290 0.110 0.000 0.536 125 K N -2.027 118.143 120.400 -0.384 0.000 2.462 125 K HA 0.125 nan 4.320 nan 0.000 0.201 125 K C -0.563 175.975 176.600 -0.103 0.000 1.268 125 K CA 0.389 56.539 56.287 -0.229 0.000 0.933 125 K CB 2.754 35.224 32.500 -0.050 0.000 1.162 125 K HN -0.529 7.618 8.250 -0.061 0.067 0.527 126 H N -0.624 118.680 119.070 0.389 0.000 2.529 126 H HA 0.137 nan 4.556 nan 0.000 0.348 126 H C -1.498 174.164 175.328 0.556 0.000 1.079 126 H CA -0.841 55.509 56.048 0.503 0.000 1.198 126 H CB 2.579 32.672 29.762 0.553 0.000 1.521 126 H HN -0.532 8.025 8.280 0.461 0.000 0.514 127 V N 4.721 124.905 119.914 0.451 0.000 2.415 127 V HA -0.068 nan 4.120 nan 0.000 0.267 127 V C -0.587 175.660 176.094 0.255 0.000 1.042 127 V CA 0.079 62.532 62.300 0.256 0.000 1.000 127 V CB -0.260 31.590 31.823 0.045 0.000 1.015 127 V HN 0.509 8.921 8.190 0.370 0.000 0.478 128 V N 7.804 127.784 119.914 0.110 0.000 2.530 128 V HA 0.200 nan 4.120 nan 0.000 0.282 128 V C -0.236 175.930 176.094 0.119 0.000 1.048 128 V CA 0.889 63.156 62.300 -0.056 0.000 0.997 128 V CB -0.312 31.372 31.823 -0.232 0.000 0.987 128 V HN 0.410 8.667 8.190 0.112 0.000 0.477 129 F N 1.704 121.596 119.950 -0.096 0.000 2.915 129 F HA 0.520 nan 4.527 nan 0.000 0.347 129 F C -1.720 173.853 175.800 -0.379 0.000 1.104 129 F CA -1.501 56.447 58.000 -0.087 0.000 1.126 129 F CB 2.511 41.446 39.000 -0.108 0.000 1.145 129 F HN 0.518 8.441 8.300 -0.628 0.000 0.541 130 G N -1.098 107.075 108.800 -1.044 0.000 2.554 130 G HA2 0.466 nan 3.960 nan 0.000 0.306 130 G HA3 0.466 nan 3.960 nan 0.000 0.306 130 G C -3.232 171.136 174.900 -0.887 0.000 1.320 130 G CA 0.538 44.795 45.100 -1.404 0.000 0.800 130 G HN -0.736 7.010 8.290 -0.907 0.000 0.481 131 K N -4.165 115.853 120.400 -0.637 0.000 2.575 131 K HA 0.629 nan 4.320 nan 0.000 0.279 131 K C -1.412 175.139 176.600 -0.082 0.000 0.969 131 K CA -1.297 54.861 56.287 -0.214 0.000 0.868 131 K CB 4.033 36.537 32.500 0.005 0.000 1.457 131 K HN 0.144 7.973 8.250 -0.702 0.000 0.426 132 V N 1.858 121.752 119.914 -0.034 0.000 2.585 132 V HA -0.122 nan 4.120 nan 0.000 0.296 132 V C -0.362 175.660 176.094 -0.118 0.000 1.035 132 V CA 1.370 63.587 62.300 -0.139 0.000 1.084 132 V CB -0.736 31.003 31.823 -0.141 0.000 0.953 132 V HN 0.487 8.549 8.190 -0.026 0.112 0.483 133 K N 8.428 128.733 120.400 -0.157 0.000 2.313 133 K HA 0.038 nan 4.320 nan 0.000 0.197 133 K C -0.390 176.153 176.600 -0.094 0.000 1.061 133 K CA 0.507 56.740 56.287 -0.089 0.000 0.980 133 K CB 1.998 34.458 32.500 -0.067 0.000 0.888 133 K HN 0.850 8.838 8.250 -0.253 0.110 0.502 134 E N -2.579 117.533 120.200 -0.146 0.000 2.375 134 E HA 0.130 nan 4.350 nan 0.000 0.280 134 E C -1.602 174.908 176.600 -0.150 0.000 0.972 134 E CA -0.249 56.082 56.400 -0.115 0.000 0.782 134 E CB 2.206 31.854 29.700 -0.087 0.000 1.229 134 E HN -0.504 7.723 8.360 -0.222 0.000 0.439 135 G N 2.739 111.478 108.800 -0.102 0.000 2.130 135 G HA2 -0.302 nan 3.960 nan 0.000 0.216 135 G HA3 -0.302 nan 3.960 nan 0.000 0.216 135 G C -0.027 174.821 174.900 -0.087 0.000 0.999 135 G CA 0.472 45.517 45.100 -0.092 0.000 0.686 135 G HN 0.232 8.477 8.290 -0.076 0.000 0.515 136 M N 0.418 119.974 119.600 -0.074 0.000 2.202 136 M HA -0.237 nan 4.480 nan 0.000 0.262 136 M C 0.196 176.480 176.300 -0.027 0.000 1.063 136 M CA 2.543 57.813 55.300 -0.051 0.000 1.097 136 M CB -0.588 31.991 32.600 -0.035 0.000 1.382 136 M HN -0.184 8.062 8.290 -0.072 0.000 0.413 137 N N -0.977 117.710 118.700 -0.022 0.000 2.289 137 N HA -0.301 nan 4.740 nan 0.000 0.184 137 N C 1.570 177.080 175.510 0.000 0.000 1.016 137 N CA 2.747 55.792 53.050 -0.008 0.000 0.872 137 N CB -1.138 37.345 38.487 -0.006 0.000 0.973 137 N HN 0.022 8.364 8.380 -0.028 0.021 0.433 138 I N 0.006 120.573 120.570 -0.005 0.000 2.286 138 I HA -0.261 nan 4.170 nan 0.000 0.245 138 I C 1.717 177.838 176.117 0.008 0.000 1.104 138 I CA 2.081 63.388 61.300 0.011 0.000 1.397 138 I CB -1.111 36.896 38.000 0.011 0.000 1.072 138 I HN -0.311 7.740 8.210 -0.020 0.147 0.417 139 V N 0.213 120.120 119.914 -0.012 0.000 2.407 139 V HA -0.508 nan 4.120 nan 0.000 0.248 139 V C 2.232 178.323 176.094 -0.004 0.000 1.055 139 V CA 4.894 67.183 62.300 -0.019 0.000 1.049 139 V CB -1.137 30.681 31.823 -0.008 0.000 0.662 139 V HN -0.504 7.672 8.190 -0.024 0.000 0.455 140 E N -1.093 119.109 120.200 0.004 0.000 2.106 140 E HA -0.385 nan 4.350 nan 0.000 0.192 140 E C 2.219 178.824 176.600 0.009 0.000 0.984 140 E CA 3.003 59.406 56.400 0.006 0.000 0.806 140 E CB -0.330 29.372 29.700 0.003 0.000 0.750 140 E HN -0.177 8.099 8.360 -0.000 0.083 0.458 141 A N -1.230 121.607 122.820 0.028 0.000 1.930 141 A HA -0.206 nan 4.320 nan 0.000 0.217 141 A C 2.555 180.223 177.584 0.140 0.000 1.175 141 A CA 2.699 54.773 52.037 0.061 0.000 0.627 141 A CB -0.676 18.382 19.000 0.098 0.000 0.815 141 A HN -0.382 7.697 8.150 0.027 0.086 0.443 142 M N -0.952 118.725 119.600 0.129 0.000 2.117 142 M HA -0.421 nan 4.480 nan 0.000 0.262 142 M C 2.210 178.600 176.300 0.151 0.000 1.065 142 M CA 3.924 59.324 55.300 0.166 0.000 1.114 142 M CB -0.092 32.482 32.600 -0.044 0.000 1.361 142 M HN -0.108 8.137 8.290 0.066 0.084 0.408 143 E N -0.512 119.716 120.200 0.047 0.000 2.171 143 E HA -0.366 nan 4.350 nan 0.000 0.197 143 E C 2.367 178.961 176.600 -0.009 0.000 0.997 143 E CA 3.228 59.642 56.400 0.023 0.000 0.810 143 E CB -0.245 29.463 29.700 0.012 0.000 0.738 143 E HN -0.122 8.254 8.360 0.027 0.000 0.467 144 R N -2.840 117.605 120.500 -0.091 0.000 2.237 144 R HA -0.223 nan 4.340 nan 0.000 0.219 144 R C 2.081 178.152 176.300 -0.381 0.000 1.080 144 R CA 0.963 56.902 56.100 -0.268 0.000 0.995 144 R CB -0.512 29.533 30.300 -0.424 0.000 0.875 144 R HN -0.531 7.562 8.270 -0.060 0.141 0.462 145 F N -2.887 117.066 119.950 0.005 0.000 2.765 145 F HA 0.050 nan 4.527 nan 0.000 0.302 145 F C -0.488 175.322 175.800 0.016 0.000 1.111 145 F CA 0.292 58.299 58.000 0.012 0.000 1.359 145 F CB -0.010 38.999 39.000 0.014 0.000 1.097 145 F HN -0.370 7.814 8.300 0.077 0.162 0.577 146 G N -1.209 107.662 108.800 0.117 0.000 2.525 146 G HA2 0.454 nan 3.960 nan 0.000 0.287 146 G HA3 0.454 nan 3.960 nan 0.000 0.287 146 G C -1.557 173.380 174.900 0.061 0.000 1.350 146 G CA -0.999 44.154 45.100 0.088 0.000 1.039 146 G HN -0.518 7.639 8.290 0.067 0.174 0.513 147 S N -2.911 112.823 115.700 0.056 0.000 2.656 147 S HA 0.265 nan 4.470 nan 0.000 0.273 147 S C 1.463 176.091 174.600 0.047 0.000 1.168 147 S CA -1.169 57.057 58.200 0.045 0.000 0.817 147 S CB 2.373 65.600 63.200 0.045 0.000 1.146 147 S HN -0.104 8.242 8.310 0.059 0.000 0.475 148 R N 0.634 121.157 120.500 0.038 0.000 2.105 148 R HA -0.236 nan 4.340 nan 0.000 0.239 148 R C 0.525 176.852 176.300 0.044 0.000 1.135 148 R CA 2.890 59.013 56.100 0.037 0.000 0.967 148 R CB -0.463 29.849 30.300 0.020 0.000 0.861 148 R HN 0.560 8.849 8.270 0.030 0.000 0.442 149 N N -3.545 115.180 118.700 0.040 0.000 2.336 149 N HA -0.013 nan 4.740 nan 0.000 0.189 149 N C 0.090 175.630 175.510 0.050 0.000 1.113 149 N CA -0.655 52.420 53.050 0.042 0.000 0.858 149 N CB -0.077 38.430 38.487 0.033 0.000 0.970 149 N HN -0.433 7.970 8.380 0.037 0.000 0.471 150 G N -0.900 107.931 108.800 0.052 0.000 2.254 150 G HA2 -0.435 nan 3.960 nan 0.000 0.225 150 G HA3 -0.435 nan 3.960 nan 0.000 0.225 150 G C -0.728 174.199 174.900 0.046 0.000 1.003 150 G CA -0.032 45.093 45.100 0.042 0.000 0.622 150 G HN -0.276 7.863 8.290 0.054 0.184 0.507 151 K N 3.308 123.741 120.400 0.055 0.000 2.447 151 K HA -0.025 nan 4.320 nan 0.000 0.281 151 K C -0.684 175.961 176.600 0.076 0.000 1.031 151 K CA 0.416 56.742 56.287 0.065 0.000 1.019 151 K CB 0.710 33.245 32.500 0.058 0.000 0.918 151 K HN -0.667 7.815 8.250 0.052 -0.201 0.476 152 T N -0.244 114.363 114.554 0.089 0.000 2.909 152 T HA 0.333 nan 4.350 nan 0.000 0.289 152 T C 0.544 175.313 174.700 0.116 0.000 1.005 152 T CA -1.670 60.499 62.100 0.115 0.000 1.084 152 T CB 0.460 69.401 68.868 0.121 0.000 0.975 152 T HN -0.250 8.043 8.240 0.089 0.000 0.509 153 S N 1.614 117.411 115.700 0.160 0.000 2.461 153 S HA -0.117 nan 4.470 nan 0.000 0.228 153 S C 0.358 175.040 174.600 0.138 0.000 1.005 153 S CA 1.190 59.482 58.200 0.154 0.000 0.942 153 S CB 0.732 64.043 63.200 0.186 0.000 0.776 153 S HN 0.678 9.115 8.310 0.211 0.000 0.514 154 K N -0.344 120.124 120.400 0.113 0.000 2.480 154 K HA 0.325 nan 4.320 nan 0.000 0.258 154 K C -2.183 174.382 176.600 -0.058 0.000 0.990 154 K CA -1.193 55.083 56.287 -0.019 0.000 0.857 154 K CB 3.241 35.641 32.500 -0.167 0.000 1.384 154 K HN -0.627 7.682 8.250 0.155 0.034 0.446 155 K N 2.061 122.421 120.400 -0.067 0.000 2.349 155 K HA 0.052 nan 4.320 nan 0.000 0.289 155 K C -1.207 175.358 176.600 -0.058 0.000 1.064 155 K CA -0.407 55.861 56.287 -0.032 0.000 0.947 155 K CB 0.367 32.855 32.500 -0.019 0.000 1.007 155 K HN 0.131 8.630 8.250 -0.069 -0.290 0.478 156 I N 6.314 126.891 120.570 0.012 0.000 2.328 156 I HA 0.391 nan 4.170 nan 0.000 0.287 156 I C -1.765 174.463 176.117 0.185 0.000 1.012 156 I CA -0.971 60.358 61.300 0.049 0.000 1.195 156 I CB 1.254 39.291 38.000 0.062 0.000 1.350 156 I HN 0.294 8.542 8.210 0.063 0.000 0.464 157 T N 4.421 119.060 114.554 0.141 0.000 2.930 157 T HA 0.814 nan 4.350 nan 0.000 0.290 157 T C -0.933 173.861 174.700 0.157 0.000 1.052 157 T CA -2.677 59.512 62.100 0.148 0.000 1.017 157 T CB 3.200 72.109 68.868 0.067 0.000 1.137 157 T HN 0.725 9.014 8.240 0.080 0.000 0.511 158 I N 1.657 122.276 120.570 0.082 0.000 2.241 158 I HA 0.275 nan 4.170 nan 0.000 0.294 158 I C -0.106 176.017 176.117 0.011 0.000 1.145 158 I CA -0.642 60.660 61.300 0.003 0.000 1.261 158 I CB -1.102 36.734 38.000 -0.273 0.000 1.475 158 I HN 0.586 8.822 8.210 0.044 0.000 0.533 159 A N 9.108 131.966 122.820 0.063 0.000 1.940 159 A HA -0.248 nan 4.320 nan 0.000 0.219 159 A C -0.387 177.233 177.584 0.059 0.000 1.176 159 A CA 2.490 54.562 52.037 0.059 0.000 0.631 159 A CB 0.150 19.195 19.000 0.075 0.000 0.814 159 A HN 0.412 8.620 8.150 0.096 0.000 0.446 160 D N -5.455 114.997 120.400 0.087 0.000 2.623 160 D HA 0.230 nan 4.640 nan 0.000 0.241 160 D C -2.656 173.669 176.300 0.041 0.000 1.241 160 D CA -0.433 53.622 54.000 0.092 0.000 0.788 160 D CB 3.172 44.090 40.800 0.197 0.000 1.413 160 D HN -0.690 7.733 8.370 0.112 0.014 0.429 161 C N -2.022 117.189 119.300 -0.148 0.000 3.307 161 C HA 1.032 nan 4.460 nan 0.000 0.333 161 C C -1.837 172.746 174.990 -0.679 0.000 1.291 161 C CA -3.497 55.220 59.018 -0.501 0.000 1.273 161 C CB 4.139 31.784 27.740 -0.158 0.000 1.580 161 C HN 0.302 8.477 8.230 -0.093 0.000 0.481 162 G N -1.260 106.911 108.800 -1.047 0.000 2.341 162 G HA2 0.176 nan 3.960 nan 0.000 0.299 162 G HA3 0.176 nan 3.960 nan 0.000 0.299 162 G C -3.495 171.288 174.900 -0.196 0.000 1.274 162 G CA 0.543 45.382 45.100 -0.435 0.000 0.853 162 G HN -0.032 7.443 8.290 -1.359 0.000 0.493 163 Q N -0.555 119.297 119.800 0.086 0.000 2.282 163 Q HA 0.570 nan 4.340 nan 0.000 0.260 163 Q C -0.715 175.445 176.000 0.266 0.000 0.964 163 Q CA -1.630 54.270 55.803 0.161 0.000 0.880 163 Q CB 1.653 30.439 28.738 0.080 0.000 1.286 163 Q HN -0.091 8.234 8.270 0.092 0.000 0.445 164 L N 6.040 127.418 121.223 0.258 0.000 2.362 164 L HA 0.273 nan 4.340 nan 0.000 0.204 164 L C 0.007 176.938 176.870 0.101 0.000 1.060 164 L CA 1.034 55.981 54.840 0.179 0.000 0.827 164 L CB 1.706 43.857 42.059 0.154 0.000 1.027 164 L HN 0.710 8.978 8.230 0.243 0.107 0.474 165 E N 0.000 120.257 120.200 0.094 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.438 56.400 0.064 0.000 0.976 165 E CB 0.000 29.732 29.700 0.053 0.000 0.812 165 E HN 0.000 8.429 8.360 0.115 0.000 0.440