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 1qvf_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.828 174.900 -0.121 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 2 I N -1.482 118.984 120.570 -0.174 0.000 3.211 2 I HA 0.779 4.949 4.170 0.000 0.000 0.297 2 I C 0.152 176.130 176.117 -0.232 0.000 1.095 2 I CA -0.392 60.761 61.300 -0.245 0.000 1.239 2 I CB 1.256 39.009 38.000 -0.411 0.000 1.455 2 I HN 0.369 nan 8.210 nan 0.000 0.630 3 S N 0.110 115.670 115.700 -0.234 0.000 2.632 3 S HA 0.496 4.966 4.470 0.000 0.000 0.289 3 S C -1.159 173.322 174.600 -0.198 0.000 1.115 3 S CA -0.459 57.637 58.200 -0.174 0.000 0.889 3 S CB 1.213 64.379 63.200 -0.057 0.000 1.116 3 S HN 0.458 nan 8.310 nan 0.000 0.486 4 Y N 2.064 122.343 120.300 -0.035 0.000 2.544 4 Y HA 0.038 4.588 4.550 0.000 0.000 0.330 4 Y C 1.902 177.786 175.900 -0.027 0.000 1.136 4 Y CA 0.103 58.197 58.100 -0.011 0.000 1.417 4 Y CB 0.330 38.790 38.460 0.001 0.000 1.229 4 Y HN 0.758 nan 8.280 nan 0.000 0.532 5 S N 0.491 116.253 115.700 0.103 0.000 2.593 5 S HA 0.218 4.688 4.470 0.000 0.000 0.217 5 S C 0.177 174.754 174.600 -0.039 0.000 0.966 5 S CA -0.185 58.037 58.200 0.036 0.000 0.914 5 S CB -0.236 63.012 63.200 0.081 0.000 0.776 5 S HN 0.273 nan 8.310 nan 0.000 0.523 6 V N 1.446 121.316 119.914 -0.074 0.000 2.823 6 V HA 0.388 4.508 4.120 0.000 0.000 0.312 6 V C -0.476 175.580 176.094 -0.065 0.000 1.072 6 V CA -1.114 61.092 62.300 -0.156 0.000 0.937 6 V CB 2.124 33.708 31.823 -0.397 0.000 1.013 6 V HN 0.299 nan 8.190 nan 0.000 0.430 7 E N 2.001 122.163 120.200 -0.063 0.000 2.331 7 E HA 0.628 4.978 4.350 0.000 0.000 0.272 7 E C -0.355 176.207 176.600 -0.063 0.000 1.036 7 E CA -0.275 56.096 56.400 -0.049 0.000 0.864 7 E CB 1.538 31.216 29.700 -0.037 0.000 1.035 7 E HN 0.815 nan 8.360 nan 0.000 0.408 8 A N 3.097 125.873 122.820 -0.075 0.000 2.381 8 A HA 0.166 4.486 4.320 0.000 0.000 0.299 8 A C -0.933 176.611 177.584 -0.066 0.000 1.049 8 A CA -0.826 51.161 52.037 -0.084 0.000 0.715 8 A CB 1.204 20.122 19.000 -0.136 0.000 1.222 8 A HN 0.618 nan 8.150 nan 0.000 0.428 9 D N 4.957 125.331 120.400 -0.042 0.000 2.346 9 D HA 0.123 4.763 4.640 0.000 0.000 0.260 9 D C -1.121 175.174 176.300 -0.009 0.000 1.252 9 D CA -1.377 52.612 54.000 -0.019 0.000 0.895 9 D CB 1.267 42.066 40.800 -0.002 0.000 1.097 9 D HN 0.280 nan 8.370 nan 0.000 0.489 10 P HA -0.169 nan 4.420 nan 0.000 0.218 10 P C 0.591 177.952 177.300 0.102 0.000 1.146 10 P CA 0.935 64.050 63.100 0.024 0.000 0.813 10 P CB 0.515 32.224 31.700 0.015 0.000 0.778 11 D N -0.432 120.026 120.400 0.096 0.000 2.269 11 D HA -0.040 4.600 4.640 0.000 0.000 0.208 11 D C 1.387 177.848 176.300 0.269 0.000 0.963 11 D CA 1.625 55.709 54.000 0.141 0.000 0.864 11 D CB -0.142 40.698 40.800 0.067 0.000 0.936 11 D HN 0.356 nan 8.370 nan 0.000 0.505 12 T N -2.978 111.697 114.554 0.201 0.000 3.339 12 T HA 0.271 4.621 4.350 0.000 0.000 0.292 12 T C 0.215 174.894 174.700 -0.036 0.000 1.012 12 T CA -0.472 61.754 62.100 0.210 0.000 0.937 12 T CB 0.678 69.613 68.868 0.111 0.000 1.164 12 T HN -0.276 nan 8.240 nan 0.000 0.509 13 T N 1.707 116.189 114.554 -0.119 0.000 2.933 13 T HA 0.757 5.107 4.350 0.000 0.000 0.305 13 T C -1.402 173.100 174.700 -0.329 0.000 1.092 13 T CA -0.462 61.490 62.100 -0.248 0.000 1.008 13 T CB 1.765 70.556 68.868 -0.128 0.000 1.102 13 T HN 0.520 nan 8.240 nan 0.000 0.469 14 A N 3.210 125.823 122.820 -0.344 0.000 2.371 14 A HA 0.864 5.184 4.320 0.000 0.000 0.311 14 A C -0.684 176.809 177.584 -0.151 0.000 1.068 14 A CA -0.751 51.137 52.037 -0.248 0.000 0.744 14 A CB 1.159 19.983 19.000 -0.294 0.000 1.239 14 A HN 0.736 nan 8.150 nan 0.000 0.435 15 K N 0.138 120.470 120.400 -0.114 0.000 2.352 15 K HA 0.891 5.211 4.320 0.000 0.000 0.240 15 K C -0.685 175.947 176.600 0.053 0.000 1.017 15 K CA -0.604 55.637 56.287 -0.077 0.000 0.851 15 K CB 2.591 34.892 32.500 -0.332 0.000 1.261 15 K HN 1.085 nan 8.250 nan 0.000 0.451 16 A N 1.318 124.248 122.820 0.185 0.000 2.599 16 A HA 0.712 5.032 4.320 0.000 0.000 0.294 16 A C -1.642 176.024 177.584 0.137 0.000 1.055 16 A CA -0.732 51.387 52.037 0.138 0.000 0.683 16 A CB 1.399 20.430 19.000 0.053 0.000 1.278 16 A HN 0.590 nan 8.150 nan 0.000 0.412 17 M N 1.160 120.783 119.600 0.039 0.000 2.520 17 M HA 0.491 4.971 4.480 0.000 0.000 0.280 17 M C -1.663 174.592 176.300 -0.074 0.000 1.232 17 M CA -0.310 54.955 55.300 -0.058 0.000 0.892 17 M CB 2.350 34.871 32.600 -0.130 0.000 1.728 17 M HN 0.618 nan 8.290 nan 0.000 0.475 18 L N 1.983 123.142 121.223 -0.107 0.000 2.334 18 L HA 0.677 5.017 4.340 0.000 0.000 0.273 18 L C -0.523 176.301 176.870 -0.078 0.000 1.013 18 L CA -1.053 53.731 54.840 -0.093 0.000 0.816 18 L CB 1.629 43.611 42.059 -0.128 0.000 1.278 18 L HN 0.546 nan 8.230 nan 0.000 0.431 19 R N 1.852 122.318 120.500 -0.056 0.000 2.534 19 R HA 0.267 4.607 4.340 0.000 0.000 0.301 19 R C -0.421 175.857 176.300 -0.038 0.000 0.961 19 R CA -0.724 55.344 56.100 -0.052 0.000 0.871 19 R CB 1.604 31.874 30.300 -0.049 0.000 1.170 19 R HN 0.651 nan 8.270 nan 0.000 0.446 20 E N 1.398 121.574 120.200 -0.039 0.000 2.238 20 E HA -0.245 4.105 4.350 0.000 0.000 0.219 20 E C -0.352 176.237 176.600 -0.018 0.000 1.275 20 E CA 0.678 57.059 56.400 -0.032 0.000 0.714 20 E CB -0.484 29.197 29.700 -0.031 0.000 1.154 20 E HN 0.185 nan 8.360 nan 0.000 0.363 21 R N 0.981 121.476 120.500 -0.008 0.000 2.491 21 R HA 0.111 4.451 4.340 0.000 0.000 0.283 21 R C 0.491 176.800 176.300 0.015 0.000 1.072 21 R CA 0.206 56.312 56.100 0.010 0.000 1.048 21 R CB 0.370 30.685 30.300 0.025 0.000 0.983 21 R HN 0.319 nan 8.270 nan 0.000 0.450 22 Q N 4.218 124.027 119.800 0.016 0.000 2.490 22 Q HA 0.301 4.641 4.340 0.000 0.000 0.226 22 Q C 0.070 176.086 176.000 0.025 0.000 1.132 22 Q CA 0.047 55.856 55.803 0.011 0.000 0.928 22 Q CB 0.467 29.209 28.738 0.007 0.000 1.299 22 Q HN 0.480 nan 8.270 nan 0.000 0.528 23 M N -1.832 117.788 119.600 0.033 0.000 2.773 23 M HA 0.453 4.933 4.480 0.000 0.000 0.270 23 M C -0.670 175.643 176.300 0.021 0.000 1.238 23 M CA -1.096 54.233 55.300 0.048 0.000 0.832 23 M CB 1.672 34.334 32.600 0.104 0.000 1.672 23 M HN 0.092 nan 8.290 nan 0.000 0.480 24 S N 0.631 116.310 115.700 -0.034 0.000 2.515 24 S HA 0.121 4.591 4.470 0.000 0.000 0.285 24 S C 0.298 174.880 174.600 -0.030 0.000 1.265 24 S CA -0.329 57.766 58.200 -0.176 0.000 1.079 24 S CB -0.092 62.710 63.200 -0.663 0.000 0.877 24 S HN 0.642 nan 8.310 nan 0.000 0.493 25 F N 5.566 125.411 119.950 -0.175 0.000 2.325 25 F HA 0.150 4.677 4.527 0.000 0.000 0.299 25 F C 1.773 177.477 175.800 -0.161 0.000 1.090 25 F CA 1.294 59.221 58.000 -0.121 0.000 1.392 25 F CB -0.222 38.703 39.000 -0.126 0.000 1.053 25 F HN 0.655 nan 8.300 nan 0.000 0.521 26 K N -0.812 119.371 120.400 -0.362 0.000 2.155 26 K HA -0.119 4.201 4.320 0.000 0.000 0.203 26 K C 1.918 178.306 176.600 -0.354 0.000 1.052 26 K CA 1.548 57.509 56.287 -0.543 0.000 0.948 26 K CB -0.388 31.705 32.500 -0.679 0.000 0.728 26 K HN 0.473 nan 8.250 nan 0.000 0.448 27 H N -0.548 118.329 119.070 -0.321 0.000 2.395 27 H HA 0.004 4.560 4.556 0.000 0.000 0.299 27 H C 2.146 177.327 175.328 -0.245 0.000 1.070 27 H CA 0.691 56.571 56.048 -0.279 0.000 1.356 27 H CB 0.357 30.074 29.762 -0.074 0.000 1.401 27 H HN 0.080 nan 8.280 nan 0.000 0.524 28 S N 0.732 116.408 115.700 -0.040 0.000 2.368 28 S HA -0.125 4.345 4.470 0.000 0.000 0.225 28 S C 1.891 176.405 174.600 -0.143 0.000 1.030 28 S CA 1.057 59.248 58.200 -0.015 0.000 0.999 28 S CB -0.022 63.313 63.200 0.225 0.000 0.844 28 S HN 0.395 nan 8.310 nan 0.000 0.459 29 K N 1.668 121.884 120.400 -0.307 0.000 2.063 29 K HA -0.085 4.235 4.320 0.000 0.000 0.208 29 K C 2.413 178.872 176.600 -0.235 0.000 1.048 29 K CA 1.347 57.446 56.287 -0.313 0.000 0.928 29 K CB -0.390 31.861 32.500 -0.416 0.000 0.713 29 K HN 0.343 nan 8.250 nan 0.000 0.442 30 A N 1.558 124.226 122.820 -0.253 0.000 1.902 30 A HA -0.149 4.171 4.320 0.000 0.000 0.217 30 A C 2.178 179.668 177.584 -0.157 0.000 1.181 30 A CA 1.328 53.242 52.037 -0.205 0.000 0.623 30 A CB -0.584 18.266 19.000 -0.249 0.000 0.818 30 A HN 0.177 nan 8.150 nan 0.000 0.443 31 I N -0.393 120.041 120.570 -0.227 0.000 2.163 31 I HA -0.260 3.910 4.170 0.000 0.000 0.240 31 I C 3.032 178.981 176.117 -0.279 0.000 1.081 31 I CA 1.012 62.122 61.300 -0.316 0.000 1.353 31 I CB -0.453 37.109 38.000 -0.729 0.000 1.054 31 I HN 0.361 nan 8.210 nan 0.000 0.407 32 A N 0.942 123.626 122.820 -0.226 0.000 1.859 32 A HA -0.301 4.019 4.320 0.000 0.000 0.217 32 A C 2.431 179.971 177.584 -0.074 0.000 1.198 32 A CA 2.205 54.236 52.037 -0.010 0.000 0.629 32 A CB -0.867 18.178 19.000 0.075 0.000 0.830 32 A HN 0.371 nan 8.150 nan 0.000 0.446 33 R N -0.426 120.006 120.500 -0.113 0.000 2.112 33 R HA -0.280 4.060 4.340 0.000 0.000 0.242 33 R C 2.166 178.390 176.300 -0.127 0.000 1.137 33 R CA 2.336 58.362 56.100 -0.123 0.000 0.944 33 R CB -0.331 29.877 30.300 -0.153 0.000 0.857 33 R HN 0.577 nan 8.270 nan 0.000 0.435 34 E N 0.747 120.863 120.200 -0.140 0.000 2.072 34 E HA -0.154 4.196 4.350 0.000 0.000 0.191 34 E C 1.870 178.319 176.600 -0.251 0.000 0.985 34 E CA 1.758 58.046 56.400 -0.188 0.000 0.801 34 E CB -0.225 29.376 29.700 -0.165 0.000 0.750 34 E HN 0.681 nan 8.360 nan 0.000 0.452 35 I N -1.757 118.699 120.570 -0.190 0.000 3.578 35 I HA 0.120 4.290 4.170 0.000 0.000 0.295 35 I C 0.953 177.020 176.117 -0.083 0.000 1.280 35 I CA -0.172 61.034 61.300 -0.157 0.000 1.347 35 I CB -0.235 37.738 38.000 -0.046 0.000 1.051 35 I HN -0.141 nan 8.210 nan 0.000 0.460 36 K N 2.169 122.528 120.400 -0.068 0.000 2.436 36 K HA 0.217 4.537 4.320 0.000 0.000 0.275 36 K C 1.226 177.799 176.600 -0.045 0.000 0.999 36 K CA 1.192 57.455 56.287 -0.040 0.000 0.980 36 K CB 0.331 32.809 32.500 -0.037 0.000 0.919 36 K HN 0.470 nan 8.250 nan 0.000 0.484 37 G N 2.605 111.391 108.800 -0.023 0.000 2.253 37 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 37 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 37 G C -0.024 174.858 174.900 -0.030 0.000 0.998 37 G CA 0.407 45.492 45.100 -0.024 0.000 0.621 37 G HN 0.609 nan 8.290 nan 0.000 0.524 38 K N 0.513 120.889 120.400 -0.040 0.000 2.120 38 K HA 0.496 4.816 4.320 0.000 0.000 0.245 38 K C 0.213 176.806 176.600 -0.012 0.000 1.024 38 K CA -0.020 56.245 56.287 -0.038 0.000 0.906 38 K CB 0.523 32.985 32.500 -0.063 0.000 1.051 38 K HN 0.071 nan 8.250 nan 0.000 0.491 39 T N 0.913 115.466 114.554 -0.002 0.000 2.889 39 T HA 0.153 4.503 4.350 0.000 0.000 0.291 39 T C 1.289 176.002 174.700 0.021 0.000 0.995 39 T CA -0.084 62.022 62.100 0.010 0.000 1.092 39 T CB 1.382 70.258 68.868 0.014 0.000 0.954 39 T HN 0.658 nan 8.240 nan 0.000 0.506 40 A N 3.706 126.539 122.820 0.022 0.000 1.915 40 A HA -0.107 4.213 4.320 0.000 0.000 0.220 40 A C 2.414 180.026 177.584 0.047 0.000 1.198 40 A CA 2.464 54.522 52.037 0.035 0.000 0.647 40 A CB -1.339 17.677 19.000 0.027 0.000 0.825 40 A HN 0.934 nan 8.150 nan 0.000 0.456 41 G N -0.912 107.913 108.800 0.042 0.000 2.408 41 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 41 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 41 G C 1.411 176.344 174.900 0.055 0.000 1.150 41 G CA 0.950 46.078 45.100 0.047 0.000 0.776 41 G HN 0.696 nan 8.290 nan 0.000 0.542 42 E N 0.665 120.894 120.200 0.049 0.000 2.077 42 E HA -0.029 4.321 4.350 0.000 0.000 0.193 42 E C 2.946 179.601 176.600 0.091 0.000 0.989 42 E CA 0.743 57.176 56.400 0.056 0.000 0.800 42 E CB -0.208 29.509 29.700 0.027 0.000 0.746 42 E HN 0.392 nan 8.360 nan 0.000 0.452 43 A N 1.199 124.066 122.820 0.079 0.000 1.883 43 A HA -0.179 4.141 4.320 0.000 0.000 0.217 43 A C 2.557 180.242 177.584 0.167 0.000 1.186 43 A CA 1.474 53.583 52.037 0.120 0.000 0.624 43 A CB -0.830 18.227 19.000 0.095 0.000 0.822 43 A HN 0.122 nan 8.150 nan 0.000 0.444 44 V N 0.720 120.705 119.914 0.119 0.000 2.295 44 V HA -0.263 3.857 4.120 0.000 0.000 0.246 44 V C 2.193 178.346 176.094 0.099 0.000 1.049 44 V CA 2.291 64.654 62.300 0.105 0.000 1.024 44 V CB -0.871 30.999 31.823 0.077 0.000 0.648 44 V HN 0.516 nan 8.190 nan 0.000 0.447 45 D N -1.104 119.355 120.400 0.098 0.000 2.144 45 D HA -0.204 4.436 4.640 0.000 0.000 0.199 45 D C 1.937 178.296 176.300 0.100 0.000 0.984 45 D CA 1.663 55.713 54.000 0.083 0.000 0.834 45 D CB -0.248 40.600 40.800 0.079 0.000 0.955 45 D HN 0.588 nan 8.370 nan 0.000 0.465 46 Y N 1.725 122.038 120.300 0.022 0.000 2.089 46 Y HA -0.171 4.379 4.550 0.000 0.000 0.282 46 Y C 2.304 178.216 175.900 0.020 0.000 1.139 46 Y CA 1.392 59.502 58.100 0.017 0.000 1.123 46 Y CB -0.561 37.904 38.460 0.008 0.000 0.980 46 Y HN -0.121 nan 8.280 nan 0.000 0.493 47 L N 0.164 121.413 121.223 0.043 0.000 2.127 47 L HA -0.222 4.118 4.340 0.000 0.000 0.211 47 L C 2.238 179.058 176.870 -0.083 0.000 1.089 47 L CA 1.740 56.543 54.840 -0.061 0.000 0.757 47 L CB -0.587 41.524 42.059 0.086 0.000 0.899 47 L HN 0.382 nan 8.230 nan 0.000 0.434 48 E N 0.169 120.348 120.200 -0.035 0.000 2.152 48 E HA -0.138 4.212 4.350 0.000 0.000 0.192 48 E C 2.325 178.887 176.600 -0.063 0.000 0.983 48 E CA 0.951 57.334 56.400 -0.029 0.000 0.818 48 E CB -0.089 29.611 29.700 0.001 0.000 0.758 48 E HN 0.497 nan 8.360 nan 0.000 0.467 49 A N 1.129 123.889 122.820 -0.100 0.000 1.930 49 A HA -0.102 4.218 4.320 0.000 0.000 0.217 49 A C 2.483 179.991 177.584 -0.126 0.000 1.175 49 A CA 0.838 52.813 52.037 -0.104 0.000 0.627 49 A CB -0.500 18.439 19.000 -0.102 0.000 0.815 49 A HN 0.085 nan 8.150 nan 0.000 0.443 50 V N 0.441 120.220 119.914 -0.224 0.000 2.261 50 V HA -0.286 3.834 4.120 0.000 0.000 0.246 50 V C 2.414 178.491 176.094 -0.028 0.000 1.047 50 V CA 2.134 64.350 62.300 -0.141 0.000 1.015 50 V CB -0.728 30.927 31.823 -0.279 0.000 0.642 50 V HN 0.588 nan 8.190 nan 0.000 0.446 51 I N 0.108 120.645 120.570 -0.055 0.000 2.248 51 I HA -0.261 3.909 4.170 0.000 0.000 0.248 51 I C 2.551 178.635 176.117 -0.055 0.000 1.107 51 I CA 1.761 63.043 61.300 -0.031 0.000 1.373 51 I CB -0.324 37.665 38.000 -0.018 0.000 1.055 51 I HN 0.359 nan 8.210 nan 0.000 0.418 52 E N 0.962 121.122 120.200 -0.067 0.000 2.285 52 E HA -0.048 4.302 4.350 0.000 0.000 0.194 52 E C 1.475 177.988 176.600 -0.145 0.000 0.997 52 E CA 0.996 57.346 56.400 -0.083 0.000 0.845 52 E CB -0.042 29.620 29.700 -0.063 0.000 0.782 52 E HN 0.438 nan 8.360 nan 0.000 0.491 53 G N 0.247 108.944 108.800 -0.171 0.000 2.131 53 G HA2 -0.210 3.750 3.960 0.000 0.000 0.223 53 G HA3 -0.210 3.750 3.960 0.000 0.000 0.223 53 G C 0.427 175.175 174.900 -0.253 0.000 0.990 53 G CA 0.402 45.248 45.100 -0.422 0.000 0.671 53 G HN 0.354 nan 8.290 nan 0.000 0.521 54 D N -0.599 119.762 120.400 -0.065 0.000 2.367 54 D HA 0.174 4.814 4.640 0.000 0.000 0.207 54 D C 0.905 177.247 176.300 0.069 0.000 1.034 54 D CA 0.730 54.727 54.000 -0.005 0.000 0.861 54 D CB 0.680 41.467 40.800 -0.022 0.000 0.943 54 D HN 0.468 nan 8.370 nan 0.000 0.515 55 Q N 1.062 120.919 119.800 0.096 0.000 2.292 55 Q HA 0.316 4.656 4.340 0.000 0.000 0.270 55 Q C -2.826 173.179 176.000 0.008 0.000 1.024 55 Q CA -1.914 53.907 55.803 0.029 0.000 0.768 55 Q CB 3.261 31.907 28.738 -0.154 0.000 1.250 55 Q HN -0.121 nan 8.270 nan 0.000 0.447 56 P HA 0.238 nan 4.420 nan 0.000 0.290 56 P C -0.893 176.284 177.300 -0.205 0.000 1.275 56 P CA -0.485 62.349 63.100 -0.445 0.000 0.841 56 P CB 1.544 32.969 31.700 -0.458 0.000 1.042 57 V N 5.069 124.825 119.914 -0.263 0.000 2.364 57 V HA 0.207 4.327 4.120 0.000 0.000 0.272 57 V C -2.046 174.069 176.094 0.036 0.000 1.036 57 V CA -1.960 60.345 62.300 0.009 0.000 0.880 57 V CB 0.814 32.694 31.823 0.096 0.000 0.991 57 V HN 0.521 nan 8.190 nan 0.000 0.460 58 P HA 0.081 nan 4.420 nan 0.000 0.263 58 P C -0.612 176.879 177.300 0.318 0.000 1.195 58 P CA 0.437 63.631 63.100 0.156 0.000 0.762 58 P CB 0.030 31.761 31.700 0.053 0.000 0.799 59 F N 3.586 123.572 119.950 0.059 0.000 2.303 59 F HA 0.230 4.757 4.527 0.000 0.000 0.368 59 F C 1.458 177.304 175.800 0.076 0.000 1.105 59 F CA -0.513 57.515 58.000 0.045 0.000 1.153 59 F CB 0.964 40.025 39.000 0.102 0.000 1.362 59 F HN 0.260 nan 8.300 nan 0.000 0.511 60 K N 1.648 121.970 120.400 -0.129 0.000 2.284 60 K HA -0.045 4.276 4.320 0.000 0.000 0.198 60 K C 1.534 177.986 176.600 -0.247 0.000 1.048 60 K CA 0.414 56.392 56.287 -0.514 0.000 0.987 60 K CB 0.375 32.285 32.500 -0.984 0.000 0.800 60 K HN 0.571 nan 8.250 nan 0.000 0.486 61 Q N -0.046 119.592 119.800 -0.271 0.000 2.388 61 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 61 Q C 0.209 175.988 176.000 -0.368 0.000 0.946 61 Q CA 0.267 55.845 55.803 -0.376 0.000 0.880 61 Q CB 0.680 29.050 28.738 -0.613 0.000 0.997 61 Q HN 0.277 nan 8.270 nan 0.000 0.552 62 H N 2.019 121.041 119.070 -0.080 0.000 2.652 62 H HA 0.138 4.694 4.556 0.000 0.000 0.233 62 H C -0.461 174.922 175.328 0.092 0.000 1.762 62 H CA 0.006 56.025 56.048 -0.049 0.000 1.285 62 H CB -0.116 29.540 29.762 -0.176 0.000 1.668 62 H HN 0.438 nan 8.280 nan 0.000 0.550 63 N N -0.492 118.348 118.700 0.233 0.000 2.200 63 N HA -0.067 4.673 4.740 0.000 0.000 0.224 63 N C -0.176 175.461 175.510 0.212 0.000 1.179 63 N CA -0.410 52.821 53.050 0.303 0.000 0.877 63 N CB 0.067 38.768 38.487 0.357 0.000 1.072 63 N HN 0.045 nan 8.380 nan 0.000 0.519 64 S N -0.287 115.513 115.700 0.168 0.000 2.515 64 S HA 0.434 4.904 4.470 0.000 0.000 0.285 64 S C 1.428 176.091 174.600 0.105 0.000 1.265 64 S CA 0.049 58.320 58.200 0.118 0.000 1.079 64 S CB 0.211 63.469 63.200 0.096 0.000 0.877 64 S HN 0.697 nan 8.310 nan 0.000 0.493 65 G N 1.626 110.471 108.800 0.075 0.000 2.162 65 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 65 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 65 G C 0.067 174.998 174.900 0.051 0.000 0.976 65 G CA 0.005 45.135 45.100 0.049 0.000 0.655 65 G HN 1.043 nan 8.290 nan 0.000 0.533 66 V N 1.149 121.116 119.914 0.088 0.000 2.530 66 V HA 0.596 4.716 4.120 0.000 0.000 0.282 66 V C 1.402 177.520 176.094 0.039 0.000 1.048 66 V CA 0.085 62.432 62.300 0.078 0.000 0.997 66 V CB 1.327 33.234 31.823 0.140 0.000 0.987 66 V HN 0.696 nan 8.190 nan 0.000 0.477 67 G N 2.781 111.579 108.800 -0.003 0.000 2.432 67 G HA2 0.277 4.237 3.960 0.000 0.000 0.257 67 G HA3 0.277 4.237 3.960 0.000 0.000 0.257 67 G C -0.198 174.732 174.900 0.051 0.000 1.238 67 G CA -0.349 44.731 45.100 -0.034 0.000 0.838 67 G HN 0.850 nan 8.290 nan 0.000 0.547 68 H N 0.973 119.994 119.070 -0.081 0.000 2.852 68 H HA 0.144 4.700 4.556 0.000 0.000 0.362 68 H C -0.033 175.248 175.328 -0.078 0.000 1.122 68 H CA -0.050 55.938 56.048 -0.100 0.000 1.419 68 H CB 0.865 30.562 29.762 -0.107 0.000 1.401 68 H HN 0.117 nan 8.280 nan 0.000 0.609 69 K N 1.465 121.882 120.400 0.028 0.000 2.426 69 K HA 0.089 4.409 4.320 0.000 0.000 0.254 69 K C 0.752 177.348 176.600 -0.006 0.000 0.936 69 K CA -0.397 55.888 56.287 -0.003 0.000 0.801 69 K CB 2.019 34.478 32.500 -0.068 0.000 1.139 69 K HN 0.725 nan 8.250 nan 0.000 0.424 70 S N 2.067 117.774 115.700 0.013 0.000 2.399 70 S HA -0.146 4.324 4.470 0.000 0.000 0.231 70 S C 1.278 175.882 174.600 0.008 0.000 1.022 70 S CA 0.986 59.191 58.200 0.007 0.000 0.983 70 S CB -0.064 63.144 63.200 0.014 0.000 0.803 70 S HN 0.555 nan 8.310 nan 0.000 0.480 71 K N 0.818 121.229 120.400 0.017 0.000 2.439 71 K HA 0.161 4.481 4.320 0.000 0.000 0.197 71 K C -0.117 176.498 176.600 0.025 0.000 1.041 71 K CA 0.170 56.472 56.287 0.025 0.000 0.970 71 K CB -0.157 32.367 32.500 0.041 0.000 0.773 71 K HN 0.254 nan 8.250 nan 0.000 0.479 72 V N 2.401 122.323 119.914 0.014 0.000 2.508 72 V HA -0.010 4.110 4.120 0.000 0.000 0.281 72 V C -0.245 175.872 176.094 0.040 0.000 1.041 72 V CA -0.286 62.038 62.300 0.039 0.000 1.016 72 V CB 1.047 32.903 31.823 0.056 0.000 0.984 72 V HN 0.115 nan 8.190 nan 0.000 0.478 73 D N 3.235 123.669 120.400 0.056 0.000 2.217 73 D HA 0.570 5.210 4.640 0.000 0.000 0.243 73 D C 0.831 177.177 176.300 0.075 0.000 1.054 73 D CA 0.737 54.765 54.000 0.046 0.000 0.838 73 D CB 1.402 42.221 40.800 0.030 0.000 1.162 73 D HN 0.783 nan 8.370 nan 0.000 0.472 74 G N 3.224 112.066 108.800 0.071 0.000 2.184 74 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 74 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 74 G C -0.081 174.963 174.900 0.240 0.000 0.975 74 G CA 0.352 45.516 45.100 0.107 0.000 0.642 74 G HN 0.492 nan 8.290 nan 0.000 0.536 75 W N -0.566 120.689 121.300 -0.075 0.000 2.940 75 W HA 0.427 5.087 4.660 0.000 0.000 0.394 75 W C -0.237 176.192 176.519 -0.150 0.000 1.155 75 W CA 0.405 57.691 57.345 -0.097 0.000 1.165 75 W CB 0.725 30.143 29.460 -0.071 0.000 1.492 75 W HN 0.098 nan 8.180 nan 0.000 0.593 76 D N 0.597 120.477 120.400 -0.865 0.000 2.871 76 D HA 0.235 4.875 4.640 0.000 0.000 0.291 76 D C 0.426 176.464 176.300 -0.437 0.000 1.150 76 D CA 0.223 53.767 54.000 -0.760 0.000 0.999 76 D CB -0.543 39.435 40.800 -1.370 0.000 1.452 76 D HN 0.309 nan 8.370 nan 0.000 0.465 77 A N 0.044 122.648 122.820 -0.359 0.000 2.401 77 A HA 0.658 4.978 4.320 0.000 0.000 0.259 77 A C 0.516 178.161 177.584 0.100 0.000 1.103 77 A CA 0.397 52.456 52.037 0.037 0.000 0.789 77 A CB 0.340 19.453 19.000 0.189 0.000 1.035 77 A HN 0.500 nan 8.150 nan 0.000 0.491 78 G N 1.116 109.837 108.800 -0.131 0.000 2.673 78 G HA2 0.608 4.568 3.960 0.000 0.000 0.292 78 G HA3 0.608 4.568 3.960 0.000 0.000 0.292 78 G C -0.936 173.506 174.900 -0.765 0.000 1.450 78 G CA -0.701 44.165 45.100 -0.390 0.000 0.837 78 G HN 0.819 nan 8.290 nan 0.000 0.505 79 R N -1.318 118.467 120.500 -1.191 0.000 2.906 79 R HA 0.490 4.830 4.340 0.000 0.000 0.258 79 R C -1.357 174.343 176.300 -1.000 0.000 1.156 79 R CA -0.894 54.548 56.100 -1.096 0.000 0.996 79 R CB 1.647 31.305 30.300 -1.071 0.000 1.259 79 R HN 0.509 nan 8.270 nan 0.000 0.462 80 Y N 0.223 120.347 120.300 -0.293 0.000 2.638 80 Y HA 0.303 4.853 4.550 0.000 0.000 0.367 80 Y C -2.076 173.726 175.900 -0.163 0.000 1.001 80 Y CA -2.213 55.770 58.100 -0.195 0.000 1.133 80 Y CB 0.584 38.954 38.460 -0.149 0.000 1.199 80 Y HN 0.216 nan 8.280 nan 0.000 0.642 81 P HA -0.026 nan 4.420 nan 0.000 0.258 81 P C 0.612 177.909 177.300 -0.005 0.000 1.563 81 P CA 0.335 63.357 63.100 -0.129 0.000 1.241 81 P CB 0.202 31.759 31.700 -0.240 0.000 1.811 82 E N 2.806 123.026 120.200 0.034 0.000 2.072 82 E HA -0.218 4.132 4.350 0.000 0.000 0.191 82 E C 1.688 178.331 176.600 0.072 0.000 0.985 82 E CA 0.793 57.219 56.400 0.043 0.000 0.801 82 E CB -0.294 29.427 29.700 0.035 0.000 0.750 82 E HN 0.203 nan 8.360 nan 0.000 0.452 83 K N 0.871 121.330 120.400 0.098 0.000 1.978 83 K HA -0.179 4.141 4.320 0.000 0.000 0.214 83 K C 2.319 179.006 176.600 0.146 0.000 1.049 83 K CA 1.613 57.969 56.287 0.114 0.000 0.939 83 K CB -0.454 32.120 32.500 0.124 0.000 0.721 83 K HN 0.215 nan 8.250 nan 0.000 0.441 84 A N 0.567 123.497 122.820 0.182 0.000 1.986 84 A HA -0.168 4.152 4.320 0.000 0.000 0.220 84 A C 2.160 179.886 177.584 0.237 0.000 1.171 84 A CA 2.215 54.391 52.037 0.232 0.000 0.640 84 A CB -0.619 18.507 19.000 0.210 0.000 0.811 84 A HN 0.411 nan 8.150 nan 0.000 0.451 85 S N -0.521 115.245 115.700 0.110 0.000 2.383 85 S HA -0.116 4.354 4.470 0.000 0.000 0.227 85 S C 1.907 176.609 174.600 0.170 0.000 1.026 85 S CA 1.488 59.743 58.200 0.091 0.000 0.981 85 S CB -0.173 63.039 63.200 0.020 0.000 0.818 85 S HN 0.656 nan 8.310 nan 0.000 0.472 86 K N 1.342 121.826 120.400 0.139 0.000 2.097 86 K HA 0.059 4.379 4.320 0.000 0.000 0.205 86 K C 2.317 179.003 176.600 0.143 0.000 1.050 86 K CA 1.097 57.455 56.287 0.119 0.000 0.938 86 K CB -0.245 32.306 32.500 0.085 0.000 0.718 86 K HN 0.319 nan 8.250 nan 0.000 0.442 87 A N 0.534 123.465 122.820 0.185 0.000 1.969 87 A HA -0.093 4.227 4.320 0.000 0.000 0.218 87 A C 1.773 179.429 177.584 0.121 0.000 1.169 87 A CA 1.046 53.166 52.037 0.139 0.000 0.635 87 A CB -0.484 18.601 19.000 0.142 0.000 0.810 87 A HN 0.156 nan 8.150 nan 0.000 0.445 88 F N -0.078 119.901 119.950 0.048 0.000 2.259 88 F HA 0.018 4.545 4.527 0.000 0.000 0.298 88 F C 1.986 177.813 175.800 0.046 0.000 1.088 88 F CA 0.797 58.826 58.000 0.048 0.000 1.358 88 F CB -0.325 38.709 39.000 0.058 0.000 1.040 88 F HN 0.093 nan 8.300 nan 0.000 0.505 89 L N -0.556 120.791 121.223 0.207 0.000 2.201 89 L HA -0.206 4.134 4.340 0.000 0.000 0.212 89 L C 1.785 178.699 176.870 0.075 0.000 1.105 89 L CA 1.056 55.971 54.840 0.126 0.000 0.775 89 L CB -0.513 41.608 42.059 0.102 0.000 0.913 89 L HN 0.027 nan 8.230 nan 0.000 0.440 90 D N -0.288 120.146 120.400 0.057 0.000 2.123 90 D HA -0.140 4.500 4.640 0.000 0.000 0.200 90 D C 1.969 178.269 176.300 0.000 0.000 0.976 90 D CA 0.752 54.766 54.000 0.024 0.000 0.831 90 D CB -0.000 40.809 40.800 0.016 0.000 0.974 90 D HN 0.078 nan 8.370 nan 0.000 0.469 91 L N 0.304 121.508 121.223 -0.032 0.000 2.017 91 L HA -0.072 4.268 4.340 0.000 0.000 0.208 91 L C 1.961 178.820 176.870 -0.017 0.000 1.073 91 L CA 1.474 56.272 54.840 -0.069 0.000 0.745 91 L CB -0.483 41.454 42.059 -0.203 0.000 0.894 91 L HN 0.021 nan 8.230 nan 0.000 0.432 92 L N -0.583 120.652 121.223 0.020 0.000 2.093 92 L HA -0.182 4.158 4.340 0.000 0.000 0.208 92 L C 2.576 179.467 176.870 0.034 0.000 1.085 92 L CA 1.550 56.414 54.840 0.040 0.000 0.755 92 L CB -0.606 41.498 42.059 0.075 0.000 0.904 92 L HN 0.427 nan 8.230 nan 0.000 0.435 93 E N 0.371 120.592 120.200 0.034 0.000 2.160 93 E HA -0.283 4.067 4.350 0.000 0.000 0.195 93 E C 1.859 178.473 176.600 0.024 0.000 0.991 93 E CA 1.574 57.992 56.400 0.031 0.000 0.810 93 E CB 0.062 29.780 29.700 0.030 0.000 0.742 93 E HN 0.433 nan 8.360 nan 0.000 0.466 94 N N -0.037 118.672 118.700 0.016 0.000 2.173 94 N HA -0.075 4.665 4.740 0.000 0.000 0.184 94 N C 1.665 177.187 175.510 0.019 0.000 1.025 94 N CA 1.620 54.678 53.050 0.013 0.000 0.852 94 N CB -0.213 38.278 38.487 0.006 0.000 0.998 94 N HN 0.207 nan 8.380 nan 0.000 0.427 95 A N 0.201 123.031 122.820 0.017 0.000 1.865 95 A HA -0.102 4.218 4.320 0.000 0.000 0.217 95 A C 2.358 179.950 177.584 0.014 0.000 1.191 95 A CA 1.800 53.844 52.037 0.013 0.000 0.623 95 A CB -1.107 17.898 19.000 0.008 0.000 0.826 95 A HN 0.187 nan 8.150 nan 0.000 0.444 96 V N -0.057 119.870 119.914 0.022 0.000 2.490 96 V HA -0.185 3.936 4.120 0.000 0.000 0.250 96 V C 2.730 178.854 176.094 0.051 0.000 1.061 96 V CA 1.911 64.230 62.300 0.032 0.000 1.064 96 V CB -1.342 30.504 31.823 0.037 0.000 0.670 96 V HN 0.647 nan 8.190 nan 0.000 0.461 97 G N -0.115 108.713 108.800 0.047 0.000 2.402 97 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 97 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 97 G C 1.366 176.316 174.900 0.084 0.000 1.162 97 G CA 0.949 46.083 45.100 0.056 0.000 0.777 97 G HN 0.619 nan 8.290 nan 0.000 0.539 98 N N 0.946 119.689 118.700 0.071 0.000 2.120 98 N HA -0.043 4.697 4.740 0.000 0.000 0.188 98 N C 2.575 178.179 175.510 0.156 0.000 1.024 98 N CA 0.755 53.866 53.050 0.102 0.000 0.852 98 N CB -0.153 38.370 38.487 0.060 0.000 1.003 98 N HN 0.341 nan 8.380 nan 0.000 0.424 99 A N 1.642 124.527 122.820 0.108 0.000 1.908 99 A HA -0.204 4.116 4.320 0.000 0.000 0.218 99 A C 1.728 179.499 177.584 0.311 0.000 1.181 99 A CA 1.662 53.788 52.037 0.148 0.000 0.627 99 A CB -0.360 18.649 19.000 0.016 0.000 0.818 99 A HN 0.158 nan 8.150 nan 0.000 0.445 100 D N -1.444 119.077 120.400 0.202 0.000 2.117 100 D HA -0.134 4.506 4.640 0.000 0.000 0.198 100 D C 1.639 178.042 176.300 0.173 0.000 0.982 100 D CA 1.624 55.729 54.000 0.174 0.000 0.828 100 D CB -0.549 40.327 40.800 0.125 0.000 0.967 100 D HN 0.684 nan 8.370 nan 0.000 0.464 101 H N 0.493 119.615 119.070 0.087 0.000 2.567 101 H HA 0.040 4.596 4.556 0.000 0.000 0.276 101 H C 1.151 176.518 175.328 0.065 0.000 1.016 101 H CA 1.040 57.124 56.048 0.061 0.000 1.186 101 H CB 0.122 29.916 29.762 0.052 0.000 1.351 101 H HN 0.117 nan 8.280 nan 0.000 0.605 102 Q N -1.490 118.374 119.800 0.107 0.000 2.217 102 Q HA 0.216 4.556 4.340 0.000 0.000 0.217 102 Q C 1.036 176.934 176.000 -0.170 0.000 0.844 102 Q CA 0.266 56.090 55.803 0.035 0.000 0.957 102 Q CB 1.260 30.198 28.738 0.334 0.000 1.127 102 Q HN 0.611 nan 8.270 nan 0.000 0.503 103 G N 0.425 109.161 108.800 -0.106 0.000 2.194 103 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 103 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 103 G C -0.026 174.756 174.900 -0.197 0.000 0.987 103 G CA -0.220 44.761 45.100 -0.197 0.000 0.635 103 G HN 0.237 nan 8.290 nan 0.000 0.520 104 F N 0.935 120.884 119.950 -0.001 0.000 2.352 104 F HA 0.577 5.104 4.527 0.000 0.000 0.304 104 F C 0.831 176.637 175.800 0.010 0.000 1.215 104 F CA -0.407 57.595 58.000 0.004 0.000 1.121 104 F CB 0.399 39.403 39.000 0.007 0.000 1.329 104 F HN -0.043 nan 8.300 nan 0.000 0.528 105 D N 0.204 120.754 120.400 0.249 0.000 2.499 105 D HA 0.236 4.876 4.640 0.000 0.000 0.225 105 D C 1.112 177.485 176.300 0.122 0.000 1.124 105 D CA -0.071 54.012 54.000 0.137 0.000 0.938 105 D CB 0.619 41.477 40.800 0.097 0.000 1.014 105 D HN 0.559 nan 8.370 nan 0.000 0.517 106 G N 3.043 111.911 108.800 0.113 0.000 2.672 106 G HA2 -0.361 3.599 3.960 0.000 0.000 0.218 106 G HA3 -0.361 3.599 3.960 0.000 0.000 0.218 106 G C 1.180 176.105 174.900 0.042 0.000 1.238 106 G CA 0.903 46.043 45.100 0.067 0.000 0.791 106 G HN 0.599 nan 8.290 nan 0.000 0.606 107 E N 0.703 120.931 120.200 0.046 0.000 2.147 107 E HA -0.159 4.191 4.350 0.000 0.000 0.199 107 E C 2.663 179.284 176.600 0.034 0.000 1.005 107 E CA 0.946 57.369 56.400 0.039 0.000 0.810 107 E CB -0.258 29.466 29.700 0.041 0.000 0.736 107 E HN 0.462 nan 8.360 nan 0.000 0.460 108 A N 0.544 123.387 122.820 0.039 0.000 2.238 108 A HA 0.068 4.388 4.320 0.000 0.000 0.208 108 A C 1.097 178.696 177.584 0.025 0.000 1.177 108 A CA 0.015 52.073 52.037 0.034 0.000 0.804 108 A CB -0.199 18.825 19.000 0.041 0.000 0.823 108 A HN 0.100 nan 8.150 nan 0.000 0.482 109 M N 0.619 120.228 119.600 0.015 0.000 2.243 109 M HA 0.135 4.615 4.480 0.000 0.000 0.341 109 M C -0.062 176.231 176.300 -0.011 0.000 1.130 109 M CA 0.297 55.590 55.300 -0.012 0.000 1.162 109 M CB 0.888 33.451 32.600 -0.062 0.000 1.497 109 M HN 0.137 nan 8.290 nan 0.000 0.456 110 T N 3.433 117.978 114.554 -0.015 0.000 2.889 110 T HA 0.387 4.737 4.350 0.000 0.000 0.291 110 T C 0.188 174.882 174.700 -0.009 0.000 0.995 110 T CA -0.436 61.659 62.100 -0.008 0.000 1.092 110 T CB 0.329 69.194 68.868 -0.005 0.000 0.954 110 T HN 0.430 nan 8.240 nan 0.000 0.506 111 I N 3.710 124.281 120.570 0.001 0.000 2.311 111 I HA 0.126 4.296 4.170 0.000 0.000 0.297 111 I C 1.664 177.796 176.117 0.025 0.000 1.131 111 I CA -0.086 61.222 61.300 0.013 0.000 1.289 111 I CB 0.432 38.442 38.000 0.016 0.000 1.446 111 I HN 0.701 nan 8.210 nan 0.000 0.524 112 K N 5.429 125.852 120.400 0.038 0.000 2.062 112 K HA -0.067 4.253 4.320 0.000 0.000 0.205 112 K C 0.601 177.288 176.600 0.143 0.000 1.051 112 K CA 1.171 57.496 56.287 0.063 0.000 0.941 112 K CB 0.317 32.845 32.500 0.046 0.000 0.719 112 K HN 0.575 nan 8.250 nan 0.000 0.440 113 H N -0.707 118.378 119.070 0.025 0.000 2.954 113 H HA 0.351 4.907 4.556 0.000 0.000 0.361 113 H C -2.134 173.238 175.328 0.073 0.000 1.122 113 H CA -0.756 55.321 56.048 0.049 0.000 1.217 113 H CB 2.081 31.881 29.762 0.063 0.000 1.776 113 H HN -0.030 nan 8.280 nan 0.000 0.533 114 V N 3.887 123.534 119.914 -0.445 0.000 2.777 114 V HA 0.800 4.920 4.120 0.000 0.000 0.306 114 V C -1.742 174.141 176.094 -0.351 0.000 1.112 114 V CA 0.216 62.343 62.300 -0.287 0.000 0.917 114 V CB 1.351 33.155 31.823 -0.032 0.000 1.018 114 V HN 1.015 nan 8.190 nan 0.000 0.426 115 A N 4.966 127.660 122.820 -0.210 0.000 2.577 115 A HA 0.971 5.291 4.320 0.000 0.000 0.297 115 A C -0.669 176.937 177.584 0.037 0.000 1.060 115 A CA -0.035 51.944 52.037 -0.097 0.000 0.697 115 A CB 1.635 20.588 19.000 -0.078 0.000 1.281 115 A HN 2.196 nan 8.150 nan 0.000 0.402 116 A N 1.308 124.123 122.820 -0.009 0.000 2.312 116 A HA 0.833 5.153 4.320 0.000 0.000 0.328 116 A C -0.726 176.892 177.584 0.056 0.000 1.158 116 A CA -0.332 51.797 52.037 0.153 0.000 0.821 116 A CB 0.437 19.581 19.000 0.241 0.000 1.170 116 A HN 1.002 nan 8.150 nan 0.000 0.490 117 H N 0.219 119.454 119.070 0.275 0.000 2.759 117 H HA 0.399 4.955 4.556 0.000 0.000 0.354 117 H C -0.570 174.595 175.328 -0.271 0.000 1.074 117 H CA -0.581 55.524 56.048 0.095 0.000 1.226 117 H CB 1.581 31.346 29.762 0.005 0.000 1.648 117 H HN 0.670 nan 8.280 nan 0.000 0.529 118 K N 2.759 122.691 120.400 -0.781 0.000 2.310 118 K HA 0.179 4.499 4.320 0.000 0.000 0.290 118 K C -0.030 176.359 176.600 -0.353 0.000 1.077 118 K CA -0.107 55.670 56.287 -0.849 0.000 0.922 118 K CB 0.349 32.089 32.500 -1.267 0.000 1.057 118 K HN 0.454 nan 8.250 nan 0.000 0.479 119 V N 3.039 122.824 119.914 -0.216 0.000 3.608 119 V HA 0.236 4.356 4.120 0.000 0.000 0.269 119 V C 0.868 176.891 176.094 -0.117 0.000 1.245 119 V CA 0.689 62.910 62.300 -0.132 0.000 1.138 119 V CB -0.091 31.675 31.823 -0.094 0.000 0.841 119 V HN 1.031 nan 8.190 nan 0.000 0.451 120 G N -0.278 108.439 108.800 -0.137 0.000 2.327 120 G HA2 0.341 4.301 3.960 0.000 0.000 0.291 120 G HA3 0.341 4.301 3.960 0.000 0.000 0.291 120 G C -1.773 173.068 174.900 -0.098 0.000 1.290 120 G CA -0.701 44.338 45.100 -0.102 0.000 0.857 120 G HN 0.097 nan 8.290 nan 0.000 0.520 121 E N -0.131 120.027 120.200 -0.069 0.000 2.292 121 E HA 0.331 4.681 4.350 0.000 0.000 0.272 121 E C -0.836 175.743 176.600 -0.036 0.000 0.881 121 E CA -0.665 55.700 56.400 -0.058 0.000 0.754 121 E CB 2.718 32.385 29.700 -0.055 0.000 1.201 121 E HN 0.531 nan 8.360 nan 0.000 0.425 122 Q N 3.197 122.981 119.800 -0.027 0.000 2.323 122 Q HA 0.086 4.426 4.340 0.000 0.000 0.257 122 Q C -0.644 175.357 176.000 0.002 0.000 1.022 122 Q CA -0.093 55.705 55.803 -0.009 0.000 0.919 122 Q CB 0.667 29.403 28.738 -0.002 0.000 1.220 122 Q HN 0.433 nan 8.270 nan 0.000 0.427 123 Q N 1.936 121.741 119.800 0.009 0.000 2.327 123 Q HA 0.469 4.809 4.340 0.000 0.000 0.254 123 Q C -0.252 175.779 176.000 0.052 0.000 0.952 123 Q CA 0.039 55.857 55.803 0.024 0.000 0.884 123 Q CB 1.388 30.137 28.738 0.019 0.000 1.224 123 Q HN 0.779 nan 8.270 nan 0.000 0.422 124 G N 1.153 110.006 108.800 0.087 0.000 2.642 124 G HA2 0.654 4.614 3.960 0.000 0.000 0.293 124 G HA3 0.654 4.614 3.960 0.000 0.000 0.293 124 G C -1.543 173.453 174.900 0.160 0.000 1.341 124 G CA -0.591 44.592 45.100 0.138 0.000 0.916 124 G HN 0.369 nan 8.290 nan 0.000 0.474 125 R N -0.387 120.190 120.500 0.129 0.000 2.628 125 R HA 0.634 4.974 4.340 0.000 0.000 0.288 125 R C -1.008 175.294 176.300 0.003 0.000 0.980 125 R CA -0.879 55.273 56.100 0.087 0.000 0.891 125 R CB 1.826 32.148 30.300 0.037 0.000 1.188 125 R HN 0.492 nan 8.270 nan 0.000 0.450 126 K N 4.321 124.700 120.400 -0.035 0.000 2.358 126 K HA 0.553 4.873 4.320 0.000 0.000 0.260 126 K C -2.675 173.826 176.600 -0.165 0.000 0.956 126 K CA -2.231 53.897 56.287 -0.265 0.000 0.834 126 K CB 1.607 33.766 32.500 -0.568 0.000 1.102 126 K HN 0.275 nan 8.250 nan 0.000 0.431 127 P HA 0.163 nan 4.420 nan 0.000 0.268 127 P C -0.731 176.506 177.300 -0.104 0.000 1.204 127 P CA -0.209 62.828 63.100 -0.105 0.000 0.768 127 P CB 0.695 32.336 31.700 -0.099 0.000 0.842 128 R N 1.521 121.985 120.500 -0.061 0.000 3.029 128 R HA 0.777 5.117 4.340 0.000 0.000 0.239 128 R C -0.301 175.980 176.300 -0.032 0.000 1.351 128 R CA -1.163 54.910 56.100 -0.045 0.000 1.052 128 R CB 0.998 31.287 30.300 -0.018 0.000 1.354 128 R HN 0.439 nan 8.270 nan 0.000 0.499 129 A N 0.832 123.640 122.820 -0.021 0.000 2.332 129 A HA 0.454 4.774 4.320 0.000 0.000 0.258 129 A C 0.359 177.937 177.584 -0.010 0.000 1.087 129 A CA -0.078 51.949 52.037 -0.016 0.000 0.802 129 A CB 0.159 19.153 19.000 -0.011 0.000 1.042 129 A HN 0.759 nan 8.150 nan 0.000 0.489 130 M N -0.693 118.902 119.600 -0.009 0.000 3.011 130 M HA -0.167 4.313 4.480 0.000 0.000 0.216 130 M C 0.934 177.230 176.300 -0.007 0.000 0.564 130 M CA 1.398 56.694 55.300 -0.006 0.000 0.816 130 M CB -2.660 29.939 32.600 -0.002 0.000 2.914 130 M HN 2.501 nan 8.290 nan 0.000 0.348 131 G N 0.639 109.433 108.800 -0.011 0.000 2.143 131 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 131 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 131 G C 0.071 174.965 174.900 -0.010 0.000 0.991 131 G CA 0.735 45.828 45.100 -0.011 0.000 0.689 131 G HN 0.829 nan 8.290 nan 0.000 0.522 132 R N 0.022 120.516 120.500 -0.009 0.000 2.778 132 R HA 0.838 5.178 4.340 0.000 0.000 0.277 132 R C -0.318 175.976 176.300 -0.009 0.000 0.977 132 R CA 0.066 56.163 56.100 -0.005 0.000 0.950 132 R CB 1.673 31.973 30.300 0.001 0.000 1.165 132 R HN 0.812 nan 8.270 nan 0.000 0.474 133 A N 1.378 124.196 122.820 -0.003 0.000 2.380 133 A HA 0.647 4.967 4.320 0.000 0.000 0.315 133 A C -1.003 176.594 177.584 0.021 0.000 1.101 133 A CA -0.570 51.465 52.037 -0.003 0.000 0.771 133 A CB 1.712 20.707 19.000 -0.008 0.000 1.287 133 A HN 0.897 nan 8.150 nan 0.000 0.436 134 S N 0.057 115.782 115.700 0.041 0.000 2.661 134 S HA 0.839 5.309 4.470 0.000 0.000 0.285 134 S C 0.017 174.693 174.600 0.128 0.000 1.138 134 S CA -0.171 58.076 58.200 0.078 0.000 0.855 134 S CB 1.245 64.501 63.200 0.094 0.000 1.136 134 S HN 2.126 nan 8.310 nan 0.000 0.484 135 A N 0.957 123.856 122.820 0.130 0.000 2.483 135 A HA 0.462 4.782 4.320 0.000 0.000 0.238 135 A C -0.407 177.348 177.584 0.285 0.000 1.070 135 A CA -0.335 51.795 52.037 0.155 0.000 0.770 135 A CB -0.052 18.999 19.000 0.085 0.000 1.008 135 A HN 0.994 nan 8.150 nan 0.000 0.497 136 W N 3.863 125.160 121.300 -0.004 0.000 1.752 136 W HA 0.197 4.857 4.660 0.000 0.000 0.308 136 W C -1.300 175.215 176.519 -0.006 0.000 0.978 136 W CA -0.754 56.589 57.345 -0.004 0.000 1.401 136 W CB 0.666 30.125 29.460 -0.001 0.000 1.522 136 W HN 0.827 nan 8.180 nan 0.000 0.359 137 N N 1.205 119.870 118.700 -0.059 0.000 2.485 137 N HA 0.461 5.201 4.740 0.000 0.000 0.280 137 N C -0.651 174.788 175.510 -0.117 0.000 1.205 137 N CA -0.281 52.736 53.050 -0.055 0.000 0.959 137 N CB 1.706 40.172 38.487 -0.037 0.000 1.206 137 N HN -0.083 nan 8.380 nan 0.000 0.545 138 S N 0.865 116.523 115.700 -0.069 0.000 2.519 138 S HA 0.516 4.986 4.470 0.000 0.000 0.309 138 S C -2.612 171.949 174.600 -0.065 0.000 1.100 138 S CA -1.072 57.085 58.200 -0.072 0.000 1.059 138 S CB 2.053 65.231 63.200 -0.036 0.000 1.008 138 S HN 0.332 nan 8.310 nan 0.000 0.478 139 P HA 0.249 nan 4.420 nan 0.000 0.272 139 P C -0.986 176.279 177.300 -0.058 0.000 1.223 139 P CA -0.409 62.646 63.100 -0.076 0.000 0.784 139 P CB 0.392 32.058 31.700 -0.058 0.000 0.923 140 Q N 0.714 120.466 119.800 -0.080 0.000 2.327 140 Q HA 0.494 4.834 4.340 0.000 0.000 0.270 140 Q C -1.185 174.769 176.000 -0.078 0.000 1.022 140 Q CA -0.793 54.974 55.803 -0.061 0.000 0.773 140 Q CB 1.836 30.537 28.738 -0.061 0.000 1.251 140 Q HN 0.169 nan 8.270 nan 0.000 0.457 141 V N 2.194 122.094 119.914 -0.023 0.000 2.555 141 V HA 0.403 4.523 4.120 0.000 0.000 0.302 141 V C -0.562 175.539 176.094 0.011 0.000 1.038 141 V CA -0.731 61.577 62.300 0.013 0.000 0.887 141 V CB 2.089 33.992 31.823 0.133 0.000 0.991 141 V HN 0.683 nan 8.190 nan 0.000 0.434 142 D N 1.499 121.912 120.400 0.022 0.000 2.340 142 D HA 0.775 5.415 4.640 0.000 0.000 0.243 142 D C -1.054 175.275 176.300 0.048 0.000 0.988 142 D CA -0.062 53.934 54.000 -0.006 0.000 0.959 142 D CB 2.229 43.003 40.800 -0.042 0.000 1.226 142 D HN 0.456 nan 8.370 nan 0.000 0.509 143 V N 0.552 120.451 119.914 -0.025 0.000 2.882 143 V HA 0.367 4.487 4.120 0.000 0.000 0.295 143 V C -1.768 174.274 176.094 -0.086 0.000 1.273 143 V CA -0.639 61.651 62.300 -0.017 0.000 0.949 143 V CB 1.855 33.586 31.823 -0.153 0.000 1.071 143 V HN 0.652 nan 8.190 nan 0.000 0.432 144 E N 6.044 126.223 120.200 -0.036 0.000 2.212 144 E HA 0.783 5.133 4.350 0.000 0.000 0.270 144 E C -1.322 175.299 176.600 0.035 0.000 0.956 144 E CA -1.002 55.379 56.400 -0.032 0.000 0.825 144 E CB 2.805 32.487 29.700 -0.031 0.000 1.167 144 E HN 0.546 nan 8.360 nan 0.000 0.400 145 L N 2.343 123.653 121.223 0.146 0.000 2.464 145 L HA 0.522 4.862 4.340 0.000 0.000 0.266 145 L C -1.868 175.099 176.870 0.163 0.000 0.965 145 L CA -0.622 54.281 54.840 0.104 0.000 0.833 145 L CB 1.835 43.914 42.059 0.034 0.000 1.296 145 L HN 0.748 nan 8.230 nan 0.000 0.405 146 I N 5.921 126.569 120.570 0.130 0.000 2.439 146 I HA 0.389 4.559 4.170 0.000 0.000 0.285 146 I C -0.792 175.332 176.117 0.011 0.000 1.021 146 I CA -0.528 60.812 61.300 0.066 0.000 1.091 146 I CB 1.735 39.796 38.000 0.102 0.000 1.242 146 I HN 0.465 nan 8.210 nan 0.000 0.439 147 L N 6.111 127.300 121.223 -0.056 0.000 2.334 147 L HA 0.533 4.873 4.340 0.000 0.000 0.277 147 L C -0.029 176.756 176.870 -0.142 0.000 1.075 147 L CA -0.245 54.541 54.840 -0.090 0.000 0.804 147 L CB 1.470 43.455 42.059 -0.123 0.000 1.174 147 L HN 0.608 nan 8.230 nan 0.000 0.438 148 E N 1.867 122.002 120.200 -0.109 0.000 2.314 148 E HA 0.254 4.604 4.350 0.000 0.000 0.272 148 E C -1.202 175.354 176.600 -0.073 0.000 0.884 148 E CA -0.728 55.607 56.400 -0.108 0.000 0.753 148 E CB 1.780 31.449 29.700 -0.051 0.000 1.213 148 E HN 0.531 nan 8.360 nan 0.000 0.432 149 E N 3.412 123.583 120.200 -0.049 0.000 2.413 149 E HA 0.087 4.437 4.350 0.000 0.000 0.263 149 E C -1.987 174.629 176.600 0.026 0.000 1.015 149 E CA -1.144 55.273 56.400 0.029 0.000 0.916 149 E CB 0.241 30.014 29.700 0.121 0.000 0.947 149 E HN 0.351 nan 8.360 nan 0.000 0.440 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.113 63.100 0.022 0.000 0.800 150 P CB 0.000 31.715 31.700 0.025 0.000 0.726