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 1t0a_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIRIGHGFDV HKFGEPRPLI LCGVEVPYET GLVAHSDGDV VLHAISDAIL DATA SEQUENCE GAXALGDIGK HFPDTDAAYK GADSRVLLRH CYALAKAKGF ELGNLDVTII DATA SEQUENCE AQAPKXAPHI EDXRQVLAAD LNADVADINV KATTTEKLGF TGRKEGIAVE DATA SEQUENCE AVVLLSRQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.716 176.600 0.193 0.000 0.988 2 K CA 0.000 56.354 56.287 0.111 0.000 0.838 2 K CB 0.000 32.605 32.500 0.175 0.000 1.064 3 I N 3.316 123.991 120.570 0.176 0.000 2.474 3 I HA 0.495 4.665 4.170 0.000 0.000 0.294 3 I C -0.172 176.032 176.117 0.145 0.000 1.005 3 I CA -0.710 60.697 61.300 0.178 0.000 1.113 3 I CB 1.879 39.942 38.000 0.104 0.000 1.289 3 I HN 0.461 nan 8.210 nan 0.000 0.436 4 R N 4.943 125.508 120.500 0.109 0.000 2.628 4 R HA 0.618 4.958 4.340 0.000 0.000 0.288 4 R C -0.831 175.472 176.300 0.005 0.000 0.980 4 R CA -0.810 55.291 56.100 0.001 0.000 0.891 4 R CB 3.251 33.450 30.300 -0.168 0.000 1.188 4 R HN 0.544 nan 8.270 nan 0.000 0.450 5 I N 1.052 121.625 120.570 0.006 0.000 2.488 5 I HA 0.604 4.774 4.170 0.000 0.000 0.299 5 I C -0.227 175.903 176.117 0.021 0.000 0.984 5 I CA -0.072 61.242 61.300 0.024 0.000 1.250 5 I CB 1.521 39.539 38.000 0.030 0.000 1.389 5 I HN 0.760 nan 8.210 nan 0.000 0.488 6 G N 4.973 113.800 108.800 0.045 0.000 2.619 6 G HA2 0.371 4.331 3.960 0.000 0.000 0.296 6 G HA3 0.371 4.331 3.960 0.000 0.000 0.296 6 G C -2.035 172.938 174.900 0.122 0.000 1.334 6 G CA -0.342 44.796 45.100 0.063 0.000 0.934 6 G HN 0.705 nan 8.290 nan 0.000 0.476 7 H N -0.325 118.762 119.070 0.027 0.000 2.679 7 H HA 0.694 5.250 4.556 0.000 0.000 0.360 7 H C -0.753 174.614 175.328 0.065 0.000 1.105 7 H CA -0.403 55.672 56.048 0.045 0.000 1.196 7 H CB 2.068 31.853 29.762 0.038 0.000 1.636 7 H HN 0.838 nan 8.280 nan 0.000 0.531 8 G N 3.070 111.553 108.800 -0.528 0.000 2.524 8 G HA2 0.477 4.437 3.960 0.000 0.000 0.310 8 G HA3 0.477 4.437 3.960 0.000 0.000 0.310 8 G C -2.229 172.448 174.900 -0.372 0.000 1.279 8 G CA -0.568 44.332 45.100 -0.334 0.000 0.974 8 G HN 0.401 nan 8.290 nan 0.000 0.484 9 F N 1.333 121.131 119.950 -0.253 0.000 2.574 9 F HA 0.647 5.174 4.527 0.000 0.000 0.313 9 F C -1.609 174.168 175.800 -0.038 0.000 1.130 9 F CA -0.864 57.068 58.000 -0.114 0.000 0.936 9 F CB 2.659 41.662 39.000 0.006 0.000 1.219 9 F HN 0.477 nan 8.300 nan 0.000 0.445 10 D N 3.388 123.329 120.400 -0.764 0.000 2.661 10 D HA 0.731 5.371 4.640 0.000 0.000 0.228 10 D C -1.815 174.063 176.300 -0.704 0.000 1.183 10 D CA -0.200 53.474 54.000 -0.544 0.000 0.844 10 D CB 2.885 43.574 40.800 -0.185 0.000 1.555 10 D HN 0.343 nan 8.370 nan 0.000 0.453 11 V N 3.028 122.623 119.914 -0.533 0.000 2.808 11 V HA 0.470 4.590 4.120 0.000 0.000 0.308 11 V C -0.848 174.872 176.094 -0.622 0.000 1.099 11 V CA -0.720 61.331 62.300 -0.415 0.000 0.920 11 V CB 2.172 33.830 31.823 -0.275 0.000 1.014 11 V HN 0.603 nan 8.190 nan 0.000 0.425 12 H N 2.641 121.607 119.070 -0.173 0.000 2.747 12 H HA 0.486 5.042 4.556 0.000 0.000 0.371 12 H C -0.608 174.599 175.328 -0.202 0.000 1.161 12 H CA -0.922 55.032 56.048 -0.158 0.000 1.167 12 H CB 2.673 32.350 29.762 -0.142 0.000 1.732 12 H HN 0.720 nan 8.280 nan 0.000 0.544 13 K N 1.343 121.735 120.400 -0.014 0.000 2.144 13 K HA 0.313 4.633 4.320 0.000 0.000 0.270 13 K C -0.723 175.877 176.600 0.000 0.000 1.005 13 K CA -0.477 55.789 56.287 -0.035 0.000 0.932 13 K CB 0.764 33.274 32.500 0.016 0.000 1.021 13 K HN 0.064 nan 8.250 nan 0.000 0.462 14 F N 0.588 120.594 119.950 0.093 0.000 2.490 14 F HA 0.293 4.820 4.527 0.000 0.000 0.336 14 F C 1.684 177.529 175.800 0.076 0.000 1.178 14 F CA 1.425 59.484 58.000 0.099 0.000 1.301 14 F CB 1.115 40.200 39.000 0.142 0.000 1.175 14 F HN 0.960 nan 8.300 nan 0.000 0.593 15 G N 0.973 109.950 108.800 0.294 0.000 2.613 15 G HA2 -0.136 3.824 3.960 0.000 0.000 0.199 15 G HA3 -0.136 3.824 3.960 0.000 0.000 0.199 15 G C -0.421 174.542 174.900 0.106 0.000 0.991 15 G CA -0.575 44.619 45.100 0.157 0.000 0.756 15 G HN 0.544 nan 8.290 nan 0.000 0.515 16 E N 2.442 122.710 120.200 0.113 0.000 2.167 16 E HA 0.528 4.878 4.350 0.000 0.000 0.284 16 E C -2.168 174.468 176.600 0.060 0.000 1.016 16 E CA -2.449 53.993 56.400 0.071 0.000 0.817 16 E CB 1.379 31.112 29.700 0.055 0.000 1.080 16 E HN 0.124 nan 8.360 nan 0.000 0.397 17 P HA 0.113 nan 4.420 nan 0.000 0.252 17 P C -1.149 176.162 177.300 0.018 0.000 1.727 17 P CA 0.002 63.115 63.100 0.023 0.000 1.134 17 P CB -0.335 31.372 31.700 0.012 0.000 1.876 18 R N 1.706 122.221 120.500 0.026 0.000 2.728 18 R HA 0.659 4.999 4.340 0.000 0.000 0.274 18 R C -3.258 173.056 176.300 0.022 0.000 1.030 18 R CA -2.252 53.857 56.100 0.016 0.000 0.876 18 R CB -0.448 29.856 30.300 0.007 0.000 1.259 18 R HN -0.130 nan 8.270 nan 0.000 0.468 19 P HA -0.032 nan 4.420 nan 0.000 0.265 19 P C -0.677 176.632 177.300 0.014 0.000 1.187 19 P CA -0.216 62.891 63.100 0.011 0.000 0.766 19 P CB 0.447 32.144 31.700 -0.006 0.000 0.820 20 L N 5.014 126.256 121.223 0.031 0.000 2.312 20 L HA 0.315 4.655 4.340 0.000 0.000 0.287 20 L C -0.447 176.401 176.870 -0.036 0.000 1.091 20 L CA -0.279 54.578 54.840 0.028 0.000 0.846 20 L CB -0.308 41.800 42.059 0.082 0.000 1.219 20 L HN 0.327 nan 8.230 nan 0.000 0.439 21 I N 6.171 126.705 120.570 -0.060 0.000 2.330 21 I HA 0.332 4.502 4.170 0.000 0.000 0.289 21 I C -0.520 175.530 176.117 -0.111 0.000 1.001 21 I CA -0.327 60.923 61.300 -0.084 0.000 1.193 21 I CB 1.463 39.417 38.000 -0.077 0.000 1.345 21 I HN 0.432 nan 8.210 nan 0.000 0.461 22 L N 6.159 127.315 121.223 -0.112 0.000 2.376 22 L HA 0.329 4.669 4.340 0.000 0.000 0.275 22 L C 0.288 177.102 176.870 -0.093 0.000 0.987 22 L CA -0.740 54.030 54.840 -0.116 0.000 0.828 22 L CB 1.816 43.806 42.059 -0.116 0.000 1.249 22 L HN 0.824 nan 8.230 nan 0.000 0.409 23 C N 3.872 123.118 119.300 -0.091 0.000 4.268 23 C HA -0.178 4.282 4.460 0.000 0.000 0.299 23 C C 1.591 176.549 174.990 -0.054 0.000 1.429 23 C CA 0.885 59.863 59.018 -0.066 0.000 2.018 23 C CB -2.066 25.644 27.740 -0.050 0.000 1.277 23 C HN 1.364 nan 8.230 nan 0.000 0.767 24 G N -1.101 107.661 108.800 -0.062 0.000 2.159 24 G HA2 -0.170 3.790 3.960 0.000 0.000 0.256 24 G HA3 -0.170 3.790 3.960 0.000 0.000 0.256 24 G C -0.031 174.843 174.900 -0.042 0.000 0.977 24 G CA 0.419 45.489 45.100 -0.049 0.000 0.652 24 G HN 1.612 nan 8.290 nan 0.000 0.531 25 V N 0.452 120.335 119.914 -0.052 0.000 2.495 25 V HA 0.521 4.641 4.120 0.000 0.000 0.298 25 V C 0.356 176.398 176.094 -0.087 0.000 1.031 25 V CA -0.852 61.419 62.300 -0.048 0.000 0.871 25 V CB 1.923 33.730 31.823 -0.026 0.000 0.988 25 V HN 0.383 nan 8.190 nan 0.000 0.432 26 E N 3.363 123.521 120.200 -0.070 0.000 2.180 26 E HA 0.395 4.745 4.350 0.000 0.000 0.283 26 E C -1.203 175.306 176.600 -0.151 0.000 1.061 26 E CA -0.255 56.097 56.400 -0.080 0.000 0.861 26 E CB 1.176 30.854 29.700 -0.037 0.000 1.056 26 E HN 0.511 nan 8.360 nan 0.000 0.407 27 V N 7.202 126.993 119.914 -0.205 0.000 2.417 27 V HA 0.290 4.410 4.120 0.000 0.000 0.291 27 V C -2.156 173.881 176.094 -0.094 0.000 1.024 27 V CA -2.059 60.031 62.300 -0.350 0.000 0.861 27 V CB 1.387 32.944 31.823 -0.444 0.000 0.985 27 V HN 0.762 nan 8.190 nan 0.000 0.436 28 P HA 0.250 nan 4.420 nan 0.000 0.267 28 P C -1.272 176.135 177.300 0.178 0.000 1.205 28 P CA 0.386 63.531 63.100 0.074 0.000 0.765 28 P CB 0.103 31.855 31.700 0.086 0.000 0.828 29 Y N 0.677 120.956 120.300 -0.034 0.000 2.662 29 Y HA 0.086 4.636 4.550 0.000 0.000 0.334 29 Y C 1.101 176.962 175.900 -0.065 0.000 1.185 29 Y CA -0.908 57.158 58.100 -0.056 0.000 1.074 29 Y CB 1.242 39.665 38.460 -0.061 0.000 1.330 29 Y HN 0.482 nan 8.280 nan 0.000 0.458 30 E N -0.066 119.754 120.200 -0.634 0.000 2.204 30 E HA 0.078 4.429 4.350 0.000 0.000 0.195 30 E C 0.365 176.818 176.600 -0.245 0.000 0.990 30 E CA 1.399 57.542 56.400 -0.428 0.000 0.821 30 E CB 0.374 29.751 29.700 -0.539 0.000 0.750 30 E HN 0.375 nan 8.360 nan 0.000 0.477 31 T N -1.570 112.879 114.554 -0.175 0.000 2.787 31 T HA 0.595 4.945 4.350 0.000 0.000 0.297 31 T C -0.579 174.248 174.700 0.212 0.000 1.221 31 T CA -0.338 61.772 62.100 0.016 0.000 1.006 31 T CB 1.708 70.571 68.868 -0.008 0.000 1.328 31 T HN 0.201 nan 8.240 nan 0.000 0.509 32 G N 0.353 109.276 108.800 0.206 0.000 3.016 32 G HA2 0.716 4.676 3.960 0.000 0.000 0.270 32 G HA3 0.716 4.676 3.960 0.000 0.000 0.270 32 G C -1.301 173.758 174.900 0.264 0.000 1.352 32 G CA -0.837 44.396 45.100 0.222 0.000 1.060 32 G HN 0.763 nan 8.290 nan 0.000 0.538 33 L N 0.432 121.727 121.223 0.121 0.000 2.309 33 L HA 0.378 4.718 4.340 0.000 0.000 0.282 33 L C -0.077 176.794 176.870 0.001 0.000 1.036 33 L CA -0.944 53.917 54.840 0.036 0.000 0.806 33 L CB 1.986 43.991 42.059 -0.091 0.000 1.220 33 L HN 0.093 nan 8.230 nan 0.000 0.429 34 V N 3.143 123.079 119.914 0.037 0.000 2.479 34 V HA 0.568 4.688 4.120 0.000 0.000 0.281 34 V C 0.455 176.556 176.094 0.012 0.000 1.031 34 V CA 0.142 62.468 62.300 0.043 0.000 1.038 34 V CB 0.509 32.380 31.823 0.080 0.000 0.981 34 V HN 0.926 nan 8.190 nan 0.000 0.478 35 A N 2.995 125.804 122.820 -0.018 0.000 2.586 35 A HA 0.457 4.777 4.320 0.000 0.000 0.291 35 A C 0.520 178.150 177.584 0.076 0.000 1.062 35 A CA -0.339 51.689 52.037 -0.014 0.000 0.666 35 A CB 0.636 19.439 19.000 -0.329 0.000 1.281 35 A HN 0.796 nan 8.150 nan 0.000 0.421 36 H N 0.690 119.780 119.070 0.033 0.000 2.293 36 H HA -0.074 4.482 4.556 0.000 0.000 0.300 36 H C 1.637 176.991 175.328 0.043 0.000 1.082 36 H CA 2.249 58.326 56.048 0.047 0.000 1.308 36 H CB 0.207 30.012 29.762 0.070 0.000 1.375 36 H HN 0.837 nan 8.280 nan 0.000 0.495 37 S N 0.715 116.421 115.700 0.010 0.000 2.549 37 S HA -0.091 4.379 4.470 0.000 0.000 0.260 37 S C 1.268 175.835 174.600 -0.054 0.000 1.217 37 S CA -0.033 58.144 58.200 -0.038 0.000 1.001 37 S CB 0.242 63.483 63.200 0.067 0.000 1.059 37 S HN 0.543 nan 8.310 nan 0.000 0.537 38 D N -1.054 119.316 120.400 -0.050 0.000 2.378 38 D HA 0.114 4.754 4.640 0.000 0.000 0.222 38 D C 1.343 177.560 176.300 -0.138 0.000 0.980 38 D CA 0.936 54.888 54.000 -0.079 0.000 0.907 38 D CB -1.105 39.654 40.800 -0.068 0.000 0.899 38 D HN 1.262 nan 8.370 nan 0.000 0.527 39 G N 0.312 108.986 108.800 -0.210 0.000 2.143 39 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 39 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 39 G C -0.125 174.477 174.900 -0.496 0.000 0.981 39 G CA 0.089 44.940 45.100 -0.416 0.000 0.665 39 G HN 0.514 nan 8.290 nan 0.000 0.528 40 D N 0.810 120.914 120.400 -0.492 0.000 2.441 40 D HA 0.267 4.907 4.640 0.000 0.000 0.243 40 D C 1.613 177.505 176.300 -0.680 0.000 1.257 40 D CA 0.558 54.283 54.000 -0.460 0.000 1.027 40 D CB 0.784 41.413 40.800 -0.285 0.000 1.084 40 D HN 0.197 nan 8.370 nan 0.000 0.514 41 V N 4.177 123.836 119.914 -0.424 0.000 2.594 41 V HA -0.222 3.898 4.120 0.000 0.000 0.253 41 V C 1.945 177.930 176.094 -0.182 0.000 1.069 41 V CA 1.532 63.696 62.300 -0.227 0.000 1.082 41 V CB 0.160 31.949 31.823 -0.056 0.000 0.680 41 V HN 0.451 nan 8.190 nan 0.000 0.469 42 V N 0.009 119.819 119.914 -0.174 0.000 2.323 42 V HA -0.207 3.913 4.120 0.000 0.000 0.244 42 V C 2.398 178.444 176.094 -0.079 0.000 1.041 42 V CA 2.207 64.439 62.300 -0.112 0.000 1.025 42 V CB -0.643 31.123 31.823 -0.095 0.000 0.656 42 V HN 0.475 nan 8.190 nan 0.000 0.451 43 L N -0.623 120.545 121.223 -0.092 0.000 2.131 43 L HA -0.177 4.163 4.340 0.000 0.000 0.210 43 L C 2.555 179.479 176.870 0.089 0.000 1.092 43 L CA 1.736 56.565 54.840 -0.018 0.000 0.759 43 L CB -0.878 41.168 42.059 -0.021 0.000 0.903 43 L HN 0.486 nan 8.230 nan 0.000 0.435 44 H N -0.406 118.639 119.070 -0.040 0.000 2.321 44 H HA -0.145 4.411 4.556 0.000 0.000 0.300 44 H C 2.376 177.686 175.328 -0.030 0.000 1.087 44 H CA 0.811 56.848 56.048 -0.018 0.000 1.319 44 H CB 0.102 29.878 29.762 0.023 0.000 1.379 44 H HN 0.396 nan 8.280 nan 0.000 0.501 45 A N 1.146 124.006 122.820 0.067 0.000 1.902 45 A HA -0.146 4.174 4.320 0.000 0.000 0.217 45 A C 2.404 179.975 177.584 -0.021 0.000 1.181 45 A CA 1.324 53.347 52.037 -0.022 0.000 0.623 45 A CB -0.670 18.276 19.000 -0.091 0.000 0.818 45 A HN 0.305 nan 8.150 nan 0.000 0.443 46 I N -0.320 120.246 120.570 -0.007 0.000 2.252 46 I HA -0.210 3.960 4.170 0.000 0.000 0.245 46 I C 2.647 178.774 176.117 0.017 0.000 1.102 46 I CA 1.374 62.670 61.300 -0.006 0.000 1.385 46 I CB -0.302 37.689 38.000 -0.014 0.000 1.064 46 I HN 0.220 nan 8.210 nan 0.000 0.414 47 S N 0.345 116.069 115.700 0.039 0.000 2.368 47 S HA -0.208 4.262 4.470 0.000 0.000 0.225 47 S C 1.653 176.278 174.600 0.041 0.000 1.030 47 S CA 1.461 59.695 58.200 0.058 0.000 0.999 47 S CB -0.311 62.936 63.200 0.078 0.000 0.844 47 S HN 0.421 nan 8.310 nan 0.000 0.459 48 D N 1.378 121.796 120.400 0.030 0.000 2.144 48 D HA 0.046 4.686 4.640 0.000 0.000 0.200 48 D C 2.089 178.394 176.300 0.008 0.000 0.978 48 D CA 1.070 55.080 54.000 0.016 0.000 0.833 48 D CB -0.369 40.440 40.800 0.016 0.000 0.961 48 D HN 0.358 nan 8.370 nan 0.000 0.470 49 A N 0.364 123.182 122.820 -0.003 0.000 1.902 49 A HA -0.126 4.194 4.320 0.000 0.000 0.217 49 A C 2.360 179.956 177.584 0.020 0.000 1.181 49 A CA 0.856 52.895 52.037 0.004 0.000 0.623 49 A CB -0.596 18.399 19.000 -0.008 0.000 0.818 49 A HN 0.216 nan 8.150 nan 0.000 0.443 50 I N -0.390 120.198 120.570 0.030 0.000 2.163 50 I HA -0.243 3.927 4.170 0.000 0.000 0.240 50 I C 2.385 178.506 176.117 0.007 0.000 1.081 50 I CA 1.080 62.407 61.300 0.046 0.000 1.353 50 I CB -0.377 37.685 38.000 0.102 0.000 1.054 50 I HN 0.280 nan 8.210 nan 0.000 0.407 51 L N 0.492 121.709 121.223 -0.011 0.000 2.043 51 L HA -0.195 4.145 4.340 0.000 0.000 0.212 51 L C 2.677 179.531 176.870 -0.027 0.000 1.075 51 L CA 1.736 56.546 54.840 -0.050 0.000 0.752 51 L CB -1.257 40.745 42.059 -0.093 0.000 0.891 51 L HN 0.361 nan 8.230 nan 0.000 0.432 52 G N -0.365 108.431 108.800 -0.006 0.000 2.418 52 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 52 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 52 G C 0.976 175.867 174.900 -0.014 0.000 1.158 52 G CA 0.590 45.694 45.100 0.007 0.000 0.771 52 G HN 0.467 nan 8.290 nan 0.000 0.545 56 L N 0.045 121.276 121.223 0.014 0.000 2.910 56 L HA 0.497 4.837 4.340 0.000 0.000 0.252 56 L C 1.437 178.402 176.870 0.158 0.000 1.195 56 L CA 0.531 55.419 54.840 0.081 0.000 1.003 56 L CB 0.275 42.367 42.059 0.055 0.000 1.328 56 L HN 0.972 nan 8.230 nan 0.000 0.540 57 G N 1.673 110.517 108.800 0.074 0.000 2.603 57 G HA2 -0.263 3.697 3.960 0.000 0.000 0.245 57 G HA3 -0.263 3.697 3.960 0.000 0.000 0.245 57 G C -0.816 174.118 174.900 0.056 0.000 1.195 57 G CA 0.111 45.250 45.100 0.064 0.000 0.953 57 G HN 0.486 nan 8.290 nan 0.000 0.566 58 D N -1.454 118.991 120.400 0.076 0.000 2.677 58 D HA 0.539 5.179 4.640 0.000 0.000 0.298 58 D C 1.455 177.770 176.300 0.025 0.000 1.250 58 D CA -0.033 53.988 54.000 0.035 0.000 0.888 58 D CB 0.059 40.872 40.800 0.022 0.000 1.397 58 D HN 1.338 nan 8.370 nan 0.000 0.461 59 I N -2.522 118.047 120.570 -0.002 0.000 2.676 59 I HA 0.176 4.346 4.170 0.000 0.000 0.259 59 I C 1.705 177.788 176.117 -0.055 0.000 1.194 59 I CA 1.109 62.413 61.300 0.008 0.000 1.473 59 I CB -0.572 37.482 38.000 0.090 0.000 1.096 59 I HN 0.430 nan 8.210 nan 0.000 0.443 60 G N 1.709 110.478 108.800 -0.052 0.000 2.432 60 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 60 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 60 G C 1.735 176.566 174.900 -0.116 0.000 1.135 60 G CA 0.894 45.952 45.100 -0.070 0.000 0.767 60 G HN 0.477 nan 8.290 nan 0.000 0.550 61 K N -0.465 119.855 120.400 -0.134 0.000 2.031 61 K HA -0.044 4.276 4.320 0.000 0.000 0.205 61 K C 2.209 178.586 176.600 -0.371 0.000 1.049 61 K CA 0.868 57.026 56.287 -0.215 0.000 0.939 61 K CB -0.244 32.128 32.500 -0.214 0.000 0.717 61 K HN 0.378 nan 8.250 nan 0.000 0.438 62 H N -1.434 117.306 119.070 -0.550 0.000 2.436 62 H HA -0.025 4.531 4.556 0.000 0.000 0.294 62 H C -0.010 174.659 175.328 -1.099 0.000 1.048 62 H CA 0.932 56.401 56.048 -0.965 0.000 1.353 62 H CB 0.348 29.168 29.762 -1.570 0.000 1.414 62 H HN 0.121 nan 8.280 nan 0.000 0.536 63 F N 1.145 120.901 119.950 -0.324 0.000 2.646 63 F HA 0.318 4.845 4.527 0.000 0.000 0.336 63 F C -2.466 173.007 175.800 -0.546 0.000 1.437 63 F CA -2.997 54.502 58.000 -0.836 0.000 1.142 63 F CB 0.621 39.081 39.000 -0.899 0.000 1.530 63 F HN -0.130 nan 8.300 nan 0.000 0.591 64 P HA 0.114 nan 4.420 nan 0.000 0.271 64 P C 0.284 177.594 177.300 0.018 0.000 1.216 64 P CA 0.015 63.091 63.100 -0.040 0.000 0.776 64 P CB 1.407 33.103 31.700 -0.008 0.000 0.881 65 D N 0.642 120.986 120.400 -0.093 0.000 2.350 65 D HA -0.094 4.546 4.640 0.000 0.000 0.216 65 D C 1.653 177.643 176.300 -0.517 0.000 0.968 65 D CA 1.320 55.088 54.000 -0.386 0.000 0.894 65 D CB -0.475 40.165 40.800 -0.267 0.000 0.909 65 D HN 0.465 nan 8.370 nan 0.000 0.520 66 T N -2.413 112.032 114.554 -0.182 0.000 3.085 66 T HA -0.093 4.257 4.350 0.000 0.000 0.263 66 T C 0.747 175.444 174.700 -0.004 0.000 1.127 66 T CA 0.052 62.094 62.100 -0.098 0.000 1.103 66 T CB 0.213 69.058 68.868 -0.039 0.000 0.921 66 T HN -0.159 nan 8.240 nan 0.000 0.510 67 D N 0.997 121.460 120.400 0.105 0.000 2.317 67 D HA 0.565 5.205 4.640 0.000 0.000 0.234 67 D C 1.115 177.600 176.300 0.308 0.000 1.112 67 D CA -0.297 53.827 54.000 0.207 0.000 0.840 67 D CB 1.430 42.418 40.800 0.312 0.000 1.078 67 D HN 0.147 nan 8.370 nan 0.000 0.486 68 A N 3.843 126.770 122.820 0.177 0.000 2.131 68 A HA -0.073 4.247 4.320 0.000 0.000 0.220 68 A C 2.066 179.649 177.584 -0.001 0.000 1.158 68 A CA 1.639 53.762 52.037 0.143 0.000 0.665 68 A CB -0.372 18.671 19.000 0.072 0.000 0.795 68 A HN 0.652 nan 8.150 nan 0.000 0.460 69 A N -1.238 121.505 122.820 -0.129 0.000 1.986 69 A HA -0.128 4.192 4.320 0.000 0.000 0.220 69 A C 1.773 179.085 177.584 -0.452 0.000 1.171 69 A CA 1.655 53.473 52.037 -0.365 0.000 0.640 69 A CB -0.670 17.973 19.000 -0.596 0.000 0.811 69 A HN 0.653 nan 8.150 nan 0.000 0.451 70 Y N -1.070 119.262 120.300 0.053 0.000 2.457 70 Y HA 0.282 4.832 4.550 0.000 0.000 0.263 70 Y C 0.812 176.524 175.900 -0.314 0.000 1.164 70 Y CA -0.296 57.782 58.100 -0.037 0.000 1.274 70 Y CB -0.061 38.467 38.460 0.113 0.000 1.097 70 Y HN 0.098 nan 8.280 nan 0.000 0.523 71 K N 1.092 121.270 120.400 -0.369 0.000 2.436 71 K HA 0.288 4.608 4.320 0.000 0.000 0.282 71 K C 1.198 177.650 176.600 -0.247 0.000 1.044 71 K CA 1.077 57.032 56.287 -0.553 0.000 1.028 71 K CB -0.192 32.138 32.500 -0.283 0.000 0.919 71 K HN 0.450 nan 8.250 nan 0.000 0.474 72 G N 2.378 111.050 108.800 -0.214 0.000 2.168 72 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 72 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 72 G C 0.284 175.137 174.900 -0.078 0.000 0.977 72 G CA 0.224 45.257 45.100 -0.111 0.000 0.659 72 G HN 0.964 nan 8.290 nan 0.000 0.533 73 A N 0.016 122.793 122.820 -0.071 0.000 2.498 73 A HA 0.443 4.763 4.320 0.000 0.000 0.239 73 A C 0.627 178.192 177.584 -0.030 0.000 1.068 73 A CA 0.546 52.564 52.037 -0.032 0.000 0.766 73 A CB 0.321 19.332 19.000 0.018 0.000 1.003 73 A HN 0.448 nan 8.150 nan 0.000 0.497 74 D N 1.879 122.261 120.400 -0.030 0.000 2.401 74 D HA 0.102 4.742 4.640 0.000 0.000 0.254 74 D C 0.875 177.153 176.300 -0.036 0.000 1.192 74 D CA 0.374 54.354 54.000 -0.032 0.000 0.885 74 D CB 0.809 41.593 40.800 -0.027 0.000 1.147 74 D HN 0.349 nan 8.370 nan 0.000 0.478 75 S N 3.554 119.237 115.700 -0.028 0.000 2.515 75 S HA -0.065 4.405 4.470 0.000 0.000 0.231 75 S C 1.758 176.334 174.600 -0.040 0.000 0.987 75 S CA 0.322 58.513 58.200 -0.015 0.000 0.936 75 S CB 0.139 63.369 63.200 0.051 0.000 0.766 75 S HN 0.512 nan 8.310 nan 0.000 0.528 76 R N 0.538 121.017 120.500 -0.035 0.000 2.152 76 R HA -0.028 4.312 4.340 0.000 0.000 0.232 76 R C 1.961 178.247 176.300 -0.023 0.000 1.117 76 R CA 0.979 57.063 56.100 -0.026 0.000 0.981 76 R CB -0.479 29.810 30.300 -0.019 0.000 0.870 76 R HN 0.274 nan 8.270 nan 0.000 0.451 77 V N 1.545 121.436 119.914 -0.037 0.000 2.358 77 V HA -0.219 3.901 4.120 0.000 0.000 0.246 77 V C 2.273 178.320 176.094 -0.078 0.000 1.047 77 V CA 1.614 63.899 62.300 -0.025 0.000 1.035 77 V CB -0.419 31.394 31.823 -0.018 0.000 0.658 77 V HN 0.279 nan 8.190 nan 0.000 0.452 78 L N -0.708 120.367 121.223 -0.247 0.000 2.017 78 L HA -0.174 4.166 4.340 0.000 0.000 0.208 78 L C 2.511 179.282 176.870 -0.165 0.000 1.073 78 L CA 1.361 55.872 54.840 -0.549 0.000 0.745 78 L CB -0.771 40.786 42.059 -0.836 0.000 0.894 78 L HN 0.342 nan 8.230 nan 0.000 0.432 79 L N 0.169 121.357 121.223 -0.058 0.000 2.046 79 L HA -0.186 4.154 4.340 0.000 0.000 0.208 79 L C 2.802 179.734 176.870 0.104 0.000 1.077 79 L CA 1.705 56.564 54.840 0.032 0.000 0.747 79 L CB -0.480 41.585 42.059 0.009 0.000 0.896 79 L HN 0.084 nan 8.230 nan 0.000 0.432 80 R N -1.623 118.934 120.500 0.095 0.000 2.092 80 R HA -0.192 4.148 4.340 0.000 0.000 0.231 80 R C 2.271 178.694 176.300 0.204 0.000 1.119 80 R CA 1.484 57.672 56.100 0.147 0.000 0.970 80 R CB -0.753 29.606 30.300 0.099 0.000 0.864 80 R HN 0.620 nan 8.270 nan 0.000 0.440 81 H N -0.102 119.029 119.070 0.101 0.000 2.321 81 H HA -0.140 4.416 4.556 0.000 0.000 0.300 81 H C 1.990 177.410 175.328 0.153 0.000 1.087 81 H CA 1.863 58.003 56.048 0.153 0.000 1.319 81 H CB 0.093 30.001 29.762 0.243 0.000 1.379 81 H HN 0.164 nan 8.280 nan 0.000 0.501 82 C N 0.069 119.600 119.300 0.385 0.000 2.446 82 C HA -0.125 4.335 4.460 0.000 0.000 0.277 82 C C 2.483 177.590 174.990 0.194 0.000 1.275 82 C CA 0.898 60.062 59.018 0.244 0.000 1.727 82 C CB -1.268 26.571 27.740 0.166 0.000 2.010 82 C HN 0.680 nan 8.230 nan 0.000 0.486 83 Y N 2.140 122.487 120.300 0.079 0.000 2.242 83 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 83 Y C 2.460 178.390 175.900 0.051 0.000 1.137 83 Y CA 1.118 59.251 58.100 0.055 0.000 1.181 83 Y CB -0.635 37.853 38.460 0.047 0.000 0.989 83 Y HN 0.245 nan 8.280 nan 0.000 0.527 84 A N 0.024 122.866 122.820 0.035 0.000 1.933 84 A HA -0.139 4.181 4.320 0.000 0.000 0.218 84 A C 2.305 179.834 177.584 -0.092 0.000 1.175 84 A CA 1.639 53.636 52.037 -0.068 0.000 0.628 84 A CB -1.039 17.941 19.000 -0.033 0.000 0.814 84 A HN 0.523 nan 8.150 nan 0.000 0.444 85 L N -0.838 120.360 121.223 -0.041 0.000 2.046 85 L HA -0.221 4.119 4.340 0.000 0.000 0.208 85 L C 3.128 179.974 176.870 -0.040 0.000 1.077 85 L CA 1.151 55.976 54.840 -0.025 0.000 0.747 85 L CB -0.669 41.405 42.059 0.024 0.000 0.896 85 L HN 0.450 nan 8.230 nan 0.000 0.432 86 A N -0.178 122.599 122.820 -0.072 0.000 1.877 86 A HA -0.192 4.128 4.320 0.000 0.000 0.216 86 A C 2.344 179.888 177.584 -0.067 0.000 1.186 86 A CA 1.476 53.473 52.037 -0.067 0.000 0.620 86 A CB -0.313 18.639 19.000 -0.079 0.000 0.822 86 A HN 0.197 nan 8.150 nan 0.000 0.443 87 K N -0.136 120.119 120.400 -0.240 0.000 2.057 87 K HA -0.063 4.257 4.320 0.000 0.000 0.207 87 K C 2.216 178.769 176.600 -0.078 0.000 1.049 87 K CA 1.348 57.514 56.287 -0.201 0.000 0.931 87 K CB -0.799 31.527 32.500 -0.289 0.000 0.714 87 K HN 0.463 nan 8.250 nan 0.000 0.440 88 A N 1.499 124.283 122.820 -0.061 0.000 2.019 88 A HA -0.144 4.176 4.320 0.000 0.000 0.219 88 A C 1.772 179.363 177.584 0.012 0.000 1.164 88 A CA 1.387 53.409 52.037 -0.025 0.000 0.644 88 A CB -0.216 18.769 19.000 -0.026 0.000 0.805 88 A HN 0.265 nan 8.150 nan 0.000 0.449 89 K N -1.412 119.019 120.400 0.052 0.000 2.444 89 K HA 0.251 4.571 4.320 0.000 0.000 0.193 89 K C 0.877 177.588 176.600 0.184 0.000 1.024 89 K CA 0.440 56.803 56.287 0.127 0.000 1.077 89 K CB 0.044 32.635 32.500 0.152 0.000 0.833 89 K HN 0.623 nan 8.250 nan 0.000 0.517 90 G N 0.995 109.840 108.800 0.074 0.000 2.131 90 G HA2 -0.241 3.719 3.960 0.000 0.000 0.223 90 G HA3 -0.241 3.719 3.960 0.000 0.000 0.223 90 G C -0.248 174.514 174.900 -0.229 0.000 0.990 90 G CA -0.426 44.628 45.100 -0.076 0.000 0.671 90 G HN 0.158 nan 8.290 nan 0.000 0.521 91 F N 0.907 120.820 119.950 -0.062 0.000 2.523 91 F HA 0.711 5.238 4.527 0.000 0.000 0.329 91 F C 0.551 176.308 175.800 -0.072 0.000 1.061 91 F CA -0.388 57.586 58.000 -0.044 0.000 0.967 91 F CB 1.601 40.586 39.000 -0.024 0.000 1.218 91 F HN 0.375 nan 8.300 nan 0.000 0.480 92 E N 0.770 121.075 120.200 0.175 0.000 2.445 92 E HA 0.522 4.872 4.350 0.000 0.000 0.273 92 E C -1.739 175.036 176.600 0.293 0.000 0.961 92 E CA -1.245 55.271 56.400 0.193 0.000 0.807 92 E CB 2.020 31.803 29.700 0.137 0.000 1.362 92 E HN 0.433 nan 8.360 nan 0.000 0.453 93 L N 1.806 123.250 121.223 0.369 0.000 2.462 93 L HA 0.274 4.614 4.340 0.000 0.000 0.272 93 L C 0.862 177.818 176.870 0.143 0.000 1.166 93 L CA 0.961 55.939 54.840 0.229 0.000 0.880 93 L CB 0.907 43.030 42.059 0.107 0.000 1.142 93 L HN 0.829 nan 8.230 nan 0.000 0.473 94 G N 4.640 113.514 108.800 0.124 0.000 2.572 94 G HA2 -0.002 3.958 3.960 0.000 0.000 0.214 94 G HA3 -0.002 3.958 3.960 0.000 0.000 0.214 94 G C 0.192 175.128 174.900 0.060 0.000 1.246 94 G CA 0.612 45.764 45.100 0.087 0.000 0.835 94 G HN 0.817 nan 8.290 nan 0.000 0.551 95 N N -1.633 117.099 118.700 0.053 0.000 2.823 95 N HA 0.436 5.176 4.740 0.000 0.000 0.251 95 N C -2.209 173.319 175.510 0.030 0.000 1.392 95 N CA -0.681 52.390 53.050 0.033 0.000 0.864 95 N CB 2.249 40.753 38.487 0.028 0.000 1.481 95 N HN 0.293 nan 8.380 nan 0.000 0.508 96 L N 0.459 121.691 121.223 0.015 0.000 2.408 96 L HA 0.658 4.998 4.340 0.000 0.000 0.268 96 L C -1.652 175.223 176.870 0.009 0.000 0.986 96 L CA -0.194 54.652 54.840 0.009 0.000 0.820 96 L CB 1.821 43.873 42.059 -0.012 0.000 1.303 96 L HN 0.768 nan 8.230 nan 0.000 0.411 97 D N 2.930 123.339 120.400 0.015 0.000 2.896 97 D HA 0.658 5.298 4.640 0.000 0.000 0.241 97 D C -1.699 174.611 176.300 0.016 0.000 1.188 97 D CA -0.054 53.956 54.000 0.016 0.000 0.879 97 D CB 2.259 43.074 40.800 0.024 0.000 1.553 97 D HN 0.347 nan 8.370 nan 0.000 0.515 98 V N 2.404 122.323 119.914 0.009 0.000 2.735 98 V HA 0.633 4.753 4.120 0.000 0.000 0.310 98 V C -0.208 175.891 176.094 0.008 0.000 1.061 98 V CA -0.693 61.608 62.300 0.003 0.000 0.913 98 V CB 2.245 34.061 31.823 -0.012 0.000 1.005 98 V HN 0.661 nan 8.190 nan 0.000 0.428 99 T N 5.217 119.780 114.554 0.014 0.000 2.864 99 T HA 0.588 4.938 4.350 0.000 0.000 0.299 99 T C -0.342 174.361 174.700 0.005 0.000 1.011 99 T CA -0.134 61.977 62.100 0.018 0.000 0.975 99 T CB 0.766 69.657 68.868 0.040 0.000 0.962 99 T HN 0.397 nan 8.240 nan 0.000 0.448 100 I N 4.071 124.636 120.570 -0.009 0.000 2.342 100 I HA 0.382 4.552 4.170 0.000 0.000 0.291 100 I C -0.143 175.962 176.117 -0.020 0.000 1.010 100 I CA -0.538 60.745 61.300 -0.027 0.000 1.308 100 I CB 0.870 38.850 38.000 -0.033 0.000 1.400 100 I HN 0.498 nan 8.210 nan 0.000 0.488 101 I N 6.886 127.439 120.570 -0.028 0.000 2.359 101 I HA 0.613 4.783 4.170 0.000 0.000 0.284 101 I C -0.083 176.004 176.117 -0.049 0.000 1.018 101 I CA -0.126 61.156 61.300 -0.029 0.000 1.173 101 I CB 1.113 39.105 38.000 -0.014 0.000 1.326 101 I HN 0.637 nan 8.210 nan 0.000 0.462 102 A N 4.430 127.230 122.820 -0.034 0.000 2.540 102 A HA 0.453 4.773 4.320 0.000 0.000 0.297 102 A C -0.069 177.519 177.584 0.007 0.000 1.056 102 A CA -0.488 51.540 52.037 -0.014 0.000 0.700 102 A CB 1.942 20.930 19.000 -0.021 0.000 1.280 102 A HN 0.538 nan 8.150 nan 0.000 0.398 103 Q N 0.798 120.622 119.800 0.040 0.000 2.187 103 Q HA 0.464 4.804 4.340 0.000 0.000 0.199 103 Q C 0.457 176.484 176.000 0.046 0.000 0.957 103 Q CA 2.020 57.850 55.803 0.044 0.000 0.857 103 Q CB 0.211 28.990 28.738 0.068 0.000 0.929 103 Q HN 1.652 nan 8.270 nan 0.000 0.453 104 A N -0.489 122.356 122.820 0.041 0.000 2.608 104 A HA 0.614 4.934 4.320 0.000 0.000 0.292 104 A C -2.767 174.678 177.584 -0.232 0.000 1.066 104 A CA -1.247 50.776 52.037 -0.023 0.000 0.676 104 A CB 0.656 19.706 19.000 0.083 0.000 1.277 104 A HN 0.068 nan 8.150 nan 0.000 0.413 105 P HA 0.279 nan 4.420 nan 0.000 0.277 105 P C -0.409 176.880 177.300 -0.019 0.000 1.276 105 P CA -0.122 62.895 63.100 -0.139 0.000 0.788 105 P CB 0.463 32.090 31.700 -0.123 0.000 1.114 109 P HA 0.006 nan 4.420 nan 0.000 0.230 109 P C 0.550 177.559 177.300 -0.486 0.000 1.158 109 P CA 1.122 63.999 63.100 -0.371 0.000 0.769 109 P CB -0.162 31.233 31.700 -0.509 0.000 0.807 110 H N -2.109 116.957 119.070 -0.007 0.000 2.827 110 H HA 0.207 4.763 4.556 0.000 0.000 0.269 110 H C 1.788 177.108 175.328 -0.013 0.000 1.031 110 H CA -0.222 55.820 56.048 -0.010 0.000 1.202 110 H CB 0.340 30.094 29.762 -0.012 0.000 1.511 110 H HN 0.051 nan 8.280 nan 0.000 0.517 111 I N 1.429 122.033 120.570 0.057 0.000 2.163 111 I HA -0.218 3.952 4.170 0.000 0.000 0.243 111 I C 2.152 178.281 176.117 0.020 0.000 1.085 111 I CA 1.255 62.575 61.300 0.034 0.000 1.347 111 I CB -0.481 37.527 38.000 0.013 0.000 1.044 111 I HN 0.169 nan 8.210 nan 0.000 0.408 112 E N 0.827 121.031 120.200 0.007 0.000 2.077 112 E HA -0.124 4.226 4.350 0.000 0.000 0.193 112 E C 0.735 177.341 176.600 0.009 0.000 0.989 112 E CA 0.566 56.968 56.400 0.003 0.000 0.800 112 E CB -0.418 29.278 29.700 -0.006 0.000 0.746 112 E HN 0.497 nan 8.360 nan 0.000 0.452 116 Q N 1.147 120.942 119.800 -0.010 0.000 2.119 116 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 116 Q C 2.089 178.079 176.000 -0.016 0.000 0.972 116 Q CA 1.411 57.207 55.803 -0.011 0.000 0.847 116 Q CB 0.084 28.820 28.738 -0.004 0.000 0.903 116 Q HN 0.140 nan 8.270 nan 0.000 0.433 117 V N 1.473 121.377 119.914 -0.016 0.000 2.287 117 V HA -0.263 3.857 4.120 0.000 0.000 0.248 117 V C 2.417 178.490 176.094 -0.035 0.000 1.053 117 V CA 1.555 63.842 62.300 -0.022 0.000 1.027 117 V CB -0.608 31.201 31.823 -0.023 0.000 0.646 117 V HN 0.276 nan 8.190 nan 0.000 0.447 118 L N -0.158 121.040 121.223 -0.043 0.000 2.093 118 L HA -0.127 4.213 4.340 0.000 0.000 0.208 118 L C 2.707 179.529 176.870 -0.080 0.000 1.085 118 L CA 1.425 56.225 54.840 -0.067 0.000 0.755 118 L CB -0.821 41.200 42.059 -0.063 0.000 0.904 118 L HN 0.363 nan 8.230 nan 0.000 0.435 119 A N 0.159 122.947 122.820 -0.054 0.000 1.933 119 A HA -0.154 4.166 4.320 0.000 0.000 0.218 119 A C 2.538 180.096 177.584 -0.042 0.000 1.175 119 A CA 1.751 53.759 52.037 -0.048 0.000 0.628 119 A CB -0.602 18.382 19.000 -0.027 0.000 0.814 119 A HN 0.398 nan 8.150 nan 0.000 0.444 120 A N 0.055 122.856 122.820 -0.032 0.000 1.855 120 A HA -0.142 4.178 4.320 0.000 0.000 0.215 120 A C 1.745 179.315 177.584 -0.024 0.000 1.191 120 A CA 1.794 53.819 52.037 -0.019 0.000 0.613 120 A CB -0.587 18.407 19.000 -0.011 0.000 0.829 120 A HN 0.417 nan 8.150 nan 0.000 0.442 121 D N -0.208 120.166 120.400 -0.042 0.000 2.269 121 D HA -0.019 4.621 4.640 0.000 0.000 0.208 121 D C 1.424 177.664 176.300 -0.101 0.000 0.963 121 D CA 0.788 54.763 54.000 -0.041 0.000 0.864 121 D CB -0.101 40.673 40.800 -0.042 0.000 0.936 121 D HN 0.447 nan 8.370 nan 0.000 0.505 122 L N -0.025 121.068 121.223 -0.218 0.000 2.667 122 L HA 0.136 4.476 4.340 0.000 0.000 0.232 122 L C 0.241 176.981 176.870 -0.216 0.000 1.138 122 L CA -0.311 54.200 54.840 -0.549 0.000 0.921 122 L CB -0.323 41.354 42.059 -0.637 0.000 1.180 122 L HN -0.099 nan 8.230 nan 0.000 0.487 123 N N 1.610 120.289 118.700 -0.034 0.000 2.699 123 N HA -0.207 4.533 4.740 0.000 0.000 0.256 123 N C -0.560 174.971 175.510 0.036 0.000 0.993 123 N CA 0.789 53.865 53.050 0.045 0.000 0.759 123 N CB -0.410 38.154 38.487 0.127 0.000 0.906 123 N HN 0.492 nan 8.380 nan 0.000 0.541 124 A N 0.322 123.135 122.820 -0.011 0.000 2.469 124 A HA 0.590 4.910 4.320 0.000 0.000 0.299 124 A C -0.723 176.857 177.584 -0.006 0.000 1.098 124 A CA -0.758 51.274 52.037 -0.008 0.000 0.737 124 A CB 1.001 19.973 19.000 -0.047 0.000 1.312 124 A HN 0.289 nan 8.150 nan 0.000 0.414 125 D N 1.012 121.414 120.400 0.003 0.000 2.389 125 D HA 0.128 4.769 4.640 0.000 0.000 0.247 125 D C 1.312 177.609 176.300 -0.005 0.000 1.128 125 D CA -0.037 53.964 54.000 0.002 0.000 0.884 125 D CB 1.883 42.688 40.800 0.008 0.000 1.194 125 D HN 0.179 nan 8.370 nan 0.000 0.441 126 V N 2.995 122.905 119.914 -0.006 0.000 2.720 126 V HA -0.228 3.892 4.120 0.000 0.000 0.256 126 V C 2.057 178.148 176.094 -0.005 0.000 1.082 126 V CA 2.204 64.499 62.300 -0.009 0.000 1.101 126 V CB -0.312 31.507 31.823 -0.008 0.000 0.693 126 V HN 0.703 nan 8.190 nan 0.000 0.479 127 A N -0.750 122.069 122.820 -0.001 0.000 2.178 127 A HA -0.157 4.163 4.320 0.000 0.000 0.218 127 A C 1.593 179.179 177.584 0.004 0.000 1.157 127 A CA 1.677 53.715 52.037 0.002 0.000 0.689 127 A CB -0.351 18.652 19.000 0.005 0.000 0.787 127 A HN 0.623 nan 8.150 nan 0.000 0.465 128 D N -0.894 119.507 120.400 0.002 0.000 2.363 128 D HA 0.293 4.933 4.640 0.000 0.000 0.214 128 D C -0.228 176.071 176.300 -0.002 0.000 1.093 128 D CA 0.307 54.310 54.000 0.005 0.000 0.837 128 D CB 0.361 41.167 40.800 0.010 0.000 0.948 128 D HN 0.410 nan 8.370 nan 0.000 0.507 129 I N 0.633 121.198 120.570 -0.007 0.000 2.499 129 I HA 0.243 4.413 4.170 0.000 0.000 0.288 129 I C -0.608 175.505 176.117 -0.008 0.000 1.048 129 I CA -0.745 60.547 61.300 -0.014 0.000 1.062 129 I CB 2.000 39.985 38.000 -0.026 0.000 1.238 129 I HN -0.328 nan 8.210 nan 0.000 0.426 130 N N 4.829 123.526 118.700 -0.005 0.000 2.296 130 N HA 0.674 5.414 4.740 0.000 0.000 0.294 130 N C -1.643 173.865 175.510 -0.002 0.000 1.033 130 N CA -0.384 52.666 53.050 -0.001 0.000 0.839 130 N CB 2.205 40.695 38.487 0.004 0.000 1.395 130 N HN 0.218 nan 8.380 nan 0.000 0.479 131 V N 3.119 123.032 119.914 -0.002 0.000 2.487 131 V HA 0.538 4.658 4.120 0.000 0.000 0.298 131 V C -0.326 175.769 176.094 0.002 0.000 1.028 131 V CA -0.699 61.599 62.300 -0.002 0.000 0.860 131 V CB 1.588 33.408 31.823 -0.005 0.000 0.991 131 V HN 0.602 nan 8.190 nan 0.000 0.427 132 K N 2.549 122.950 120.400 0.003 0.000 2.400 132 K HA 0.949 5.269 4.320 0.000 0.000 0.246 132 K C -0.827 175.775 176.600 0.004 0.000 0.995 132 K CA -0.809 55.481 56.287 0.005 0.000 0.840 132 K CB 2.853 35.358 32.500 0.009 0.000 1.293 132 K HN 0.788 nan 8.250 nan 0.000 0.445 133 A N 0.613 123.436 122.820 0.005 0.000 2.515 133 A HA 0.691 5.011 4.320 0.000 0.000 0.298 133 A C -1.141 176.444 177.584 0.003 0.000 1.059 133 A CA -0.576 51.463 52.037 0.002 0.000 0.698 133 A CB 2.163 21.165 19.000 0.004 0.000 1.289 133 A HN 0.526 nan 8.150 nan 0.000 0.404 134 T N 0.179 114.732 114.554 -0.000 0.000 2.900 134 T HA 0.712 5.062 4.350 0.000 0.000 0.303 134 T C 0.067 174.762 174.700 -0.008 0.000 1.142 134 T CA 0.355 62.454 62.100 -0.002 0.000 1.007 134 T CB 1.421 70.289 68.868 -0.000 0.000 1.156 134 T HN 1.567 nan 8.240 nan 0.000 0.490 135 T N -0.319 114.231 114.554 -0.007 0.000 2.862 135 T HA 0.480 4.830 4.350 0.000 0.000 0.276 135 T C 1.068 175.754 174.700 -0.023 0.000 0.974 135 T CA 0.106 62.198 62.100 -0.013 0.000 0.966 135 T CB 0.934 69.800 68.868 -0.003 0.000 1.072 135 T HN 0.732 nan 8.240 nan 0.000 0.538 136 T N -1.789 112.743 114.554 -0.036 0.000 3.214 136 T HA 0.268 4.618 4.350 0.000 0.000 0.264 136 T C 0.016 174.699 174.700 -0.028 0.000 1.012 136 T CA -0.513 61.561 62.100 -0.044 0.000 0.901 136 T CB -0.536 68.282 68.868 -0.083 0.000 1.070 136 T HN 0.729 nan 8.240 nan 0.000 0.561 137 E N 1.966 122.158 120.200 -0.015 0.000 2.389 137 E HA -0.203 4.147 4.350 0.000 0.000 0.243 137 E C 0.248 176.846 176.600 -0.003 0.000 1.154 137 E CA 0.823 57.219 56.400 -0.006 0.000 0.723 137 E CB -1.968 27.728 29.700 -0.006 0.000 1.261 137 E HN 0.879 nan 8.360 nan 0.000 0.390 138 K N -1.998 118.401 120.400 -0.001 0.000 3.407 138 K HA -0.217 4.103 4.320 0.000 0.000 0.312 138 K C 0.378 176.979 176.600 0.002 0.000 1.302 138 K CA 1.170 57.462 56.287 0.007 0.000 0.931 138 K CB -1.270 31.239 32.500 0.015 0.000 1.257 138 K HN 0.289 nan 8.250 nan 0.000 0.454 139 L N 0.812 122.025 121.223 -0.016 0.000 2.325 139 L HA 0.531 4.871 4.340 0.000 0.000 0.279 139 L C 1.271 178.111 176.870 -0.049 0.000 1.054 139 L CA 0.380 55.208 54.840 -0.021 0.000 0.804 139 L CB 1.427 43.472 42.059 -0.024 0.000 1.200 139 L HN 0.378 nan 8.230 nan 0.000 0.436 140 G N 1.907 110.693 108.800 -0.023 0.000 2.750 140 G HA2 -0.345 3.615 3.960 0.000 0.000 0.228 140 G HA3 -0.345 3.615 3.960 0.000 0.000 0.228 140 G C 0.108 175.002 174.900 -0.010 0.000 1.367 140 G CA 0.364 45.444 45.100 -0.033 0.000 0.871 140 G HN 0.821 nan 8.290 nan 0.000 0.560 141 F N -0.591 119.386 119.950 0.045 0.000 2.216 141 F HA 0.050 4.577 4.527 0.000 0.000 0.300 141 F C 2.693 178.527 175.800 0.057 0.000 1.085 141 F CA 2.264 60.294 58.000 0.049 0.000 1.326 141 F CB -1.280 37.744 39.000 0.041 0.000 1.027 141 F HN 0.821 nan 8.300 nan 0.000 0.497 142 T N -2.299 112.028 114.554 -0.380 0.000 2.896 142 T HA 0.130 4.480 4.350 0.000 0.000 0.263 142 T C 2.224 176.913 174.700 -0.019 0.000 1.050 142 T CA 0.795 62.808 62.100 -0.145 0.000 1.140 142 T CB -1.222 67.493 68.868 -0.254 0.000 0.877 142 T HN 0.376 nan 8.240 nan 0.000 0.457 143 G N 1.463 110.229 108.800 -0.057 0.000 2.432 143 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 143 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 143 G C 1.770 176.699 174.900 0.048 0.000 1.135 143 G CA -0.014 45.084 45.100 -0.003 0.000 0.767 143 G HN 0.514 nan 8.290 nan 0.000 0.550 144 R N 0.207 120.753 120.500 0.076 0.000 2.319 144 R HA 0.145 4.485 4.340 0.000 0.000 0.204 144 R C 0.386 176.776 176.300 0.149 0.000 0.954 144 R CA 0.113 56.276 56.100 0.104 0.000 1.066 144 R CB -0.041 30.326 30.300 0.112 0.000 0.991 144 R HN 0.264 nan 8.270 nan 0.000 0.486 145 K N 0.185 120.698 120.400 0.189 0.000 3.071 145 K HA -0.242 4.078 4.320 0.000 0.000 0.265 145 K C 0.027 176.875 176.600 0.414 0.000 1.060 145 K CA 0.906 57.376 56.287 0.304 0.000 0.767 145 K CB -1.109 31.512 32.500 0.203 0.000 1.241 145 K HN 0.435 nan 8.250 nan 0.000 0.486 146 E N -0.244 120.167 120.200 0.352 0.000 2.230 146 E HA 0.036 4.386 4.350 0.000 0.000 0.192 146 E C 1.175 177.948 176.600 0.288 0.000 0.987 146 E CA 0.707 57.300 56.400 0.321 0.000 0.841 146 E CB 0.384 30.234 29.700 0.250 0.000 0.783 146 E HN 0.565 nan 8.360 nan 0.000 0.481 147 G N 0.129 109.043 108.800 0.190 0.000 2.428 147 G HA2 0.462 4.422 3.960 0.000 0.000 0.304 147 G HA3 0.462 4.422 3.960 0.000 0.000 0.304 147 G C -1.738 173.014 174.900 -0.247 0.000 1.303 147 G CA -0.943 44.002 45.100 -0.258 0.000 0.825 147 G HN -0.014 nan 8.290 nan 0.000 0.484 148 I N 0.616 121.008 120.570 -0.298 0.000 2.545 148 I HA 0.654 4.824 4.170 0.000 0.000 0.292 148 I C 0.249 176.316 176.117 -0.084 0.000 1.040 148 I CA -0.957 60.228 61.300 -0.191 0.000 1.068 148 I CB 2.174 40.002 38.000 -0.286 0.000 1.251 148 I HN 0.783 nan 8.210 nan 0.000 0.424 149 A N 5.736 128.523 122.820 -0.054 0.000 2.340 149 A HA 0.914 5.234 4.320 0.000 0.000 0.331 149 A C -1.035 176.452 177.584 -0.162 0.000 1.140 149 A CA -0.523 51.439 52.037 -0.125 0.000 0.801 149 A CB 1.629 20.659 19.000 0.051 0.000 1.234 149 A HN 0.423 nan 8.150 nan 0.000 0.469 150 V N 1.773 121.512 119.914 -0.293 0.000 2.686 150 V HA 0.407 4.527 4.120 0.000 0.000 0.306 150 V C -0.540 175.487 176.094 -0.111 0.000 1.065 150 V CA -0.638 61.568 62.300 -0.158 0.000 0.894 150 V CB 1.801 33.536 31.823 -0.148 0.000 1.004 150 V HN 0.973 nan 8.190 nan 0.000 0.424 151 E N 2.516 122.748 120.200 0.053 0.000 2.195 151 E HA 0.815 5.165 4.350 0.000 0.000 0.271 151 E C -0.583 176.029 176.600 0.019 0.000 0.923 151 E CA -0.617 55.857 56.400 0.122 0.000 0.790 151 E CB 2.655 32.494 29.700 0.232 0.000 1.155 151 E HN 0.844 nan 8.360 nan 0.000 0.402 152 A N 1.794 124.581 122.820 -0.055 0.000 2.486 152 A HA 0.638 4.958 4.320 0.000 0.000 0.300 152 A C -0.792 176.788 177.584 -0.007 0.000 1.048 152 A CA -0.726 51.293 52.037 -0.030 0.000 0.696 152 A CB 1.440 20.411 19.000 -0.048 0.000 1.278 152 A HN 0.360 nan 8.150 nan 0.000 0.405 153 V N -0.447 119.495 119.914 0.047 0.000 2.823 153 V HA 0.952 5.072 4.120 0.000 0.000 0.312 153 V C -0.805 175.319 176.094 0.050 0.000 1.072 153 V CA -0.770 61.577 62.300 0.077 0.000 0.937 153 V CB 1.144 33.032 31.823 0.107 0.000 1.013 153 V HN 1.500 nan 8.190 nan 0.000 0.430 154 V N 4.381 124.327 119.914 0.053 0.000 2.971 154 V HA 0.721 4.841 4.120 0.000 0.000 0.309 154 V C -1.586 174.540 176.094 0.054 0.000 1.130 154 V CA -0.626 61.703 62.300 0.048 0.000 0.964 154 V CB 2.102 33.952 31.823 0.044 0.000 1.029 154 V HN 0.958 nan 8.190 nan 0.000 0.427 155 L N 5.936 127.195 121.223 0.060 0.000 2.313 155 L HA 0.653 4.994 4.340 0.000 0.000 0.283 155 L C -0.589 176.341 176.870 0.100 0.000 1.013 155 L CA -0.012 54.870 54.840 0.070 0.000 0.816 155 L CB 1.492 43.591 42.059 0.066 0.000 1.236 155 L HN 0.559 nan 8.230 nan 0.000 0.419 156 L N 3.090 124.385 121.223 0.118 0.000 2.325 156 L HA 0.716 5.056 4.340 0.000 0.000 0.278 156 L C -0.106 176.957 176.870 0.321 0.000 1.023 156 L CA -0.517 54.446 54.840 0.206 0.000 0.811 156 L CB 2.004 44.152 42.059 0.147 0.000 1.249 156 L HN 0.697 nan 8.230 nan 0.000 0.431 157 S N 1.386 117.285 115.700 0.332 0.000 2.542 157 S HA 0.524 4.994 4.470 0.000 0.000 0.293 157 S C -0.574 174.038 174.600 0.021 0.000 1.089 157 S CA -1.037 57.299 58.200 0.227 0.000 0.961 157 S CB 2.034 65.297 63.200 0.105 0.000 1.062 157 S HN 0.611 nan 8.310 nan 0.000 0.483 158 R N 1.254 121.577 120.500 -0.295 0.000 2.399 158 R HA 0.375 4.716 4.340 0.000 0.000 0.324 158 R C -0.559 175.549 176.300 -0.321 0.000 1.030 158 R CA 0.578 56.252 56.100 -0.710 0.000 0.984 158 R CB -0.026 29.897 30.300 -0.628 0.000 0.961 158 R HN 0.713 nan 8.270 nan 0.000 0.433 159 Q N 0.000 119.634 119.800 -0.276 0.000 2.315 159 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 159 Q CA 0.000 55.713 55.803 -0.149 0.000 1.022 159 Q CB 0.000 28.691 28.738 -0.079 0.000 1.108 159 Q HN 0.000 nan 8.270 nan 0.000 0.481