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 2c60_1_A DATA FIRST_RESID -10 DATA SEQUENCE GTENLXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXSDVRIKF EHNGERRIIA FSRPVKYEDV EHKVTTVFGQ PLDLHYXNNE DATA SEQUENCE LSILLKNQDD LDKAIDILDR SSSXKSLRIL LLS 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 -10 G HA2 0.000 nan 3.960 nan 0.000 0.244 -10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -10 G C 0.000 174.903 174.900 0.004 0.000 0.946 -10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 -9 T N 1.682 116.238 114.554 0.004 0.000 2.821 -9 T HA 0.162 4.512 4.350 -0.001 0.000 0.267 -9 T C 2.530 177.231 174.700 0.002 0.000 1.046 -9 T CA 2.772 64.873 62.100 0.002 0.000 1.139 -9 T CB -0.366 68.503 68.868 0.002 0.000 0.871 -9 T HN 0.617 nan 8.240 nan 0.000 0.454 -8 E N 1.673 121.876 120.200 0.005 0.000 2.051 -8 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 -8 E C 2.147 178.750 176.600 0.005 0.000 0.991 -8 E CA 1.899 58.302 56.400 0.005 0.000 0.799 -8 E CB -1.891 27.813 29.700 0.007 0.000 0.748 -8 E HN 0.801 nan 8.360 nan 0.000 0.449 -7 N N 0.049 118.753 118.700 0.006 0.000 2.104 -7 N HA 0.107 4.846 4.740 -0.001 0.000 0.190 -7 N C 1.430 176.940 175.510 -0.000 0.000 1.024 -7 N CA 1.398 54.451 53.050 0.005 0.000 0.853 -7 N CB -0.474 38.016 38.487 0.006 0.000 1.008 -7 N HN 0.493 nan 8.380 nan 0.000 0.424 44 D N 2.262 122.686 120.400 0.040 0.000 2.423 44 D HA 0.341 4.981 4.640 -0.001 0.000 0.238 44 D C 0.008 176.350 176.300 0.070 0.000 1.142 44 D CA 0.285 54.321 54.000 0.060 0.000 0.884 44 D CB 1.044 41.873 40.800 0.049 0.000 1.199 44 D HN 0.227 nan 8.370 nan 0.000 0.438 45 V N 3.291 123.270 119.914 0.108 0.000 2.385 45 V HA 0.198 4.317 4.120 -0.001 0.000 0.269 45 V C 0.688 176.869 176.094 0.146 0.000 1.043 45 V CA -0.411 61.954 62.300 0.108 0.000 0.906 45 V CB 0.618 32.503 31.823 0.103 0.000 0.995 45 V HN 0.295 nan 8.190 nan 0.000 0.467 46 R N 5.414 125.967 120.500 0.089 0.000 2.221 46 R HA 0.566 4.906 4.340 -0.001 0.000 0.327 46 R C -0.721 175.603 176.300 0.041 0.000 1.033 46 R CA -0.237 55.909 56.100 0.077 0.000 0.887 46 R CB 0.992 31.317 30.300 0.041 0.000 1.057 46 R HN 0.608 nan 8.270 nan 0.000 0.455 47 I N 2.892 123.480 120.570 0.030 0.000 2.354 47 I HA 0.205 4.374 4.170 -0.001 0.000 0.292 47 I C 0.172 176.114 176.117 -0.290 0.000 0.989 47 I CA -0.596 60.577 61.300 -0.212 0.000 1.188 47 I CB 1.601 39.341 38.000 -0.432 0.000 1.342 47 I HN 0.367 nan 8.210 nan 0.000 0.457 48 K N 7.194 127.451 120.400 -0.238 0.000 2.266 48 K HA 0.378 4.697 4.320 -0.001 0.000 0.274 48 K C -1.198 175.329 176.600 -0.123 0.000 1.090 48 K CA -0.461 55.763 56.287 -0.106 0.000 0.925 48 K CB 0.403 32.884 32.500 -0.031 0.000 1.225 48 K HN 0.273 nan 8.250 nan 0.000 0.458 49 F N 2.401 122.433 119.950 0.138 0.000 2.410 49 F HA 0.198 4.724 4.527 -0.001 0.000 0.348 49 F C 0.668 176.534 175.800 0.110 0.000 1.106 49 F CA -0.342 57.734 58.000 0.126 0.000 1.163 49 F CB 1.118 40.252 39.000 0.222 0.000 1.129 49 F HN 0.472 nan 8.300 nan 0.000 0.516 50 E N 3.498 123.842 120.200 0.240 0.000 2.165 50 E HA 0.198 4.548 4.350 -0.001 0.000 0.266 50 E C -1.555 175.124 176.600 0.131 0.000 0.889 50 E CA -0.551 55.943 56.400 0.156 0.000 0.756 50 E CB 0.893 30.640 29.700 0.079 0.000 1.131 50 E HN 0.748 nan 8.360 nan 0.000 0.411 51 H N 5.262 124.327 119.070 -0.009 0.000 2.744 51 H HA 0.188 4.744 4.556 -0.001 0.000 0.339 51 H C -0.620 174.703 175.328 -0.009 0.000 1.004 51 H CA -0.624 55.368 56.048 -0.093 0.000 1.257 51 H CB 0.658 30.253 29.762 -0.278 0.000 1.552 51 H HN 0.676 nan 8.280 nan 0.000 0.522 52 N N 3.526 122.004 118.700 -0.368 0.000 2.714 52 N HA -0.192 4.547 4.740 -0.001 0.000 0.252 52 N C 1.091 176.528 175.510 -0.122 0.000 1.014 52 N CA 1.537 54.411 53.050 -0.294 0.000 0.735 52 N CB -1.337 36.896 38.487 -0.423 0.000 0.924 52 N HN 1.087 nan 8.380 nan 0.000 0.540 53 G N -2.749 106.014 108.800 -0.061 0.000 2.179 53 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 53 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 53 G C 0.048 174.956 174.900 0.015 0.000 0.977 53 G CA 1.323 46.411 45.100 -0.020 0.000 0.641 53 G HN 1.079 nan 8.290 nan 0.000 0.533 54 E N 0.506 120.731 120.200 0.041 0.000 2.191 54 E HA 0.801 5.150 4.350 -0.001 0.000 0.278 54 E C 0.136 176.819 176.600 0.139 0.000 0.972 54 E CA -0.502 55.949 56.400 0.085 0.000 0.804 54 E CB 0.757 30.520 29.700 0.105 0.000 1.110 54 E HN 0.695 nan 8.360 nan 0.000 0.394 55 R N 0.797 121.373 120.500 0.126 0.000 2.711 55 R HA 0.774 5.113 4.340 -0.001 0.000 0.284 55 R C 0.033 176.433 176.300 0.166 0.000 0.968 55 R CA -0.829 55.363 56.100 0.153 0.000 0.924 55 R CB 2.120 32.479 30.300 0.097 0.000 1.162 55 R HN 0.817 nan 8.270 nan 0.000 0.465 56 R N 1.579 122.215 120.500 0.226 0.000 2.680 56 R HA 0.490 4.829 4.340 -0.001 0.000 0.269 56 R C -1.314 175.117 176.300 0.218 0.000 1.026 56 R CA -0.817 55.399 56.100 0.193 0.000 0.889 56 R CB 1.192 31.604 30.300 0.187 0.000 1.241 56 R HN 0.440 nan 8.270 nan 0.000 0.463 57 I N 2.867 123.523 120.570 0.143 0.000 2.377 57 I HA 0.430 4.599 4.170 -0.001 0.000 0.293 57 I C -0.311 175.883 176.117 0.130 0.000 0.987 57 I CA -0.944 60.425 61.300 0.115 0.000 1.185 57 I CB 1.669 39.704 38.000 0.059 0.000 1.341 57 I HN 0.429 nan 8.210 nan 0.000 0.455 58 I N 5.287 125.963 120.570 0.176 0.000 2.498 58 I HA 0.529 4.698 4.170 -0.001 0.000 0.290 58 I C -0.011 176.122 176.117 0.026 0.000 1.032 58 I CA -0.662 60.702 61.300 0.106 0.000 1.073 58 I CB 2.064 40.220 38.000 0.260 0.000 1.251 58 I HN 0.573 nan 8.210 nan 0.000 0.426 59 A N 6.292 129.038 122.820 -0.123 0.000 2.310 59 A HA 0.812 5.131 4.320 -0.001 0.000 0.299 59 A C -1.152 176.242 177.584 -0.316 0.000 1.147 59 A CA -0.086 51.901 52.037 -0.083 0.000 0.818 59 A CB 0.300 19.273 19.000 -0.045 0.000 1.096 59 A HN 0.545 nan 8.150 nan 0.000 0.495 60 F N 0.960 120.939 119.950 0.048 0.000 2.529 60 F HA 0.379 4.905 4.527 -0.001 0.000 0.320 60 F C 0.743 176.565 175.800 0.037 0.000 1.118 60 F CA -0.234 57.797 58.000 0.052 0.000 0.915 60 F CB 2.348 41.386 39.000 0.063 0.000 1.161 60 F HN 0.488 nan 8.300 nan 0.000 0.445 61 S N 2.596 118.397 115.700 0.168 0.000 2.564 61 S HA 0.350 4.819 4.470 -0.001 0.000 0.278 61 S C 0.216 174.890 174.600 0.123 0.000 1.333 61 S CA -0.671 57.597 58.200 0.113 0.000 1.048 61 S CB 0.497 63.741 63.200 0.074 0.000 0.900 61 S HN 0.476 nan 8.310 nan 0.000 0.505 62 R N 1.831 122.382 120.500 0.085 0.000 2.490 62 R HA 0.353 4.692 4.340 -0.001 0.000 0.278 62 R C -2.353 173.979 176.300 0.054 0.000 1.069 62 R CA -1.450 54.690 56.100 0.067 0.000 1.080 62 R CB -0.280 30.048 30.300 0.048 0.000 1.030 62 R HN 0.383 nan 8.270 nan 0.000 0.491 63 P HA 0.081 nan 4.420 nan 0.000 0.276 63 P C -0.768 176.567 177.300 0.059 0.000 1.235 63 P CA -0.388 62.738 63.100 0.044 0.000 0.772 63 P CB 0.694 32.413 31.700 0.032 0.000 0.871 64 V N 4.741 124.687 119.914 0.054 0.000 2.455 64 V HA 0.114 4.234 4.120 -0.001 0.000 0.273 64 V C 0.693 176.807 176.094 0.033 0.000 1.045 64 V CA -0.243 62.087 62.300 0.049 0.000 0.976 64 V CB 0.141 31.965 31.823 0.001 0.000 0.993 64 V HN 0.413 nan 8.190 nan 0.000 0.475 65 K N 3.933 124.362 120.400 0.049 0.000 2.201 65 K HA 0.210 4.529 4.320 -0.001 0.000 0.278 65 K C 0.554 177.193 176.600 0.065 0.000 1.027 65 K CA -0.563 55.763 56.287 0.066 0.000 0.909 65 K CB 1.133 33.676 32.500 0.072 0.000 1.062 65 K HN 0.649 nan 8.250 nan 0.000 0.465 66 Y N 3.721 124.002 120.300 -0.031 0.000 2.114 66 Y HA -0.317 4.233 4.550 -0.001 0.000 0.282 66 Y C 2.004 177.899 175.900 -0.008 0.000 1.165 66 Y CA 2.380 60.459 58.100 -0.035 0.000 1.148 66 Y CB 0.317 38.760 38.460 -0.028 0.000 0.972 66 Y HN 0.709 nan 8.280 nan 0.000 0.504 67 E N -0.775 119.484 120.200 0.098 0.000 2.204 67 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 67 E C 1.270 177.883 176.600 0.020 0.000 0.989 67 E CA 1.562 57.982 56.400 0.034 0.000 0.824 67 E CB -0.473 29.275 29.700 0.080 0.000 0.756 67 E HN 0.511 nan 8.360 nan 0.000 0.477 68 D N 1.136 121.564 120.400 0.047 0.000 2.149 68 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 68 D C 2.241 178.635 176.300 0.157 0.000 0.972 68 D CA 0.900 54.980 54.000 0.133 0.000 0.835 68 D CB -0.034 40.866 40.800 0.168 0.000 0.966 68 D HN 0.088 nan 8.370 nan 0.000 0.476 69 V N 1.380 121.260 119.914 -0.057 0.000 2.295 69 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 69 V C 2.281 178.328 176.094 -0.077 0.000 1.049 69 V CA 1.582 63.784 62.300 -0.164 0.000 1.024 69 V CB -0.465 31.117 31.823 -0.401 0.000 0.648 69 V HN 0.191 nan 8.190 nan 0.000 0.447 70 E N -0.361 119.718 120.200 -0.203 0.000 2.058 70 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 70 E C 2.191 178.771 176.600 -0.033 0.000 0.997 70 E CA 1.792 58.084 56.400 -0.180 0.000 0.801 70 E CB -0.295 29.262 29.700 -0.239 0.000 0.746 70 E HN 0.768 nan 8.360 nan 0.000 0.450 71 H N 1.100 120.141 119.070 -0.049 0.000 2.353 71 H HA -0.111 4.444 4.556 -0.001 0.000 0.300 71 H C 2.005 177.343 175.328 0.016 0.000 1.090 71 H CA 2.002 58.046 56.048 -0.007 0.000 1.327 71 H CB 0.132 29.902 29.762 0.013 0.000 1.383 71 H HN -0.129 nan 8.280 nan 0.000 0.508 72 K N -0.080 120.326 120.400 0.009 0.000 2.057 72 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 72 K C 2.180 178.724 176.600 -0.093 0.000 1.049 72 K CA 1.364 57.636 56.287 -0.025 0.000 0.931 72 K CB -0.574 32.086 32.500 0.268 0.000 0.714 72 K HN 0.230 nan 8.250 nan 0.000 0.440 73 V N 0.501 120.365 119.914 -0.082 0.000 2.295 73 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 73 V C 2.043 178.120 176.094 -0.029 0.000 1.049 73 V CA 2.397 64.638 62.300 -0.098 0.000 1.024 73 V CB -0.742 30.942 31.823 -0.232 0.000 0.648 73 V HN 0.461 nan 8.190 nan 0.000 0.447 74 T N -0.589 113.907 114.554 -0.098 0.000 2.746 74 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 74 T C 1.934 176.563 174.700 -0.118 0.000 1.039 74 T CA 2.092 64.139 62.100 -0.088 0.000 1.142 74 T CB -0.370 68.451 68.868 -0.078 0.000 0.866 74 T HN 0.558 nan 8.240 nan 0.000 0.444 75 T N 1.633 116.051 114.554 -0.227 0.000 2.737 75 T HA -0.047 4.303 4.350 -0.001 0.000 0.265 75 T C 2.188 176.773 174.700 -0.191 0.000 1.038 75 T CA 0.905 62.864 62.100 -0.236 0.000 1.144 75 T CB -0.448 68.202 68.868 -0.364 0.000 0.866 75 T HN 0.148 nan 8.240 nan 0.000 0.434 76 V N 0.380 120.155 119.914 -0.231 0.000 2.379 76 V HA -0.030 4.089 4.120 -0.001 0.000 0.245 76 V C 1.844 177.649 176.094 -0.482 0.000 1.044 76 V CA 1.519 63.591 62.300 -0.380 0.000 1.036 76 V CB -0.577 30.926 31.823 -0.533 0.000 0.664 76 V HN 0.432 nan 8.190 nan 0.000 0.453 77 F N 0.222 120.074 119.950 -0.164 0.000 2.776 77 F HA 0.422 4.948 4.527 -0.001 0.000 0.300 77 F C 1.900 177.636 175.800 -0.105 0.000 1.116 77 F CA 0.701 58.615 58.000 -0.143 0.000 1.375 77 F CB -0.172 38.678 39.000 -0.250 0.000 1.109 77 F HN 0.256 nan 8.300 nan 0.000 0.585 78 G N 1.040 109.845 108.800 0.009 0.000 2.155 78 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.257 78 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.257 78 G C -0.035 174.870 174.900 0.008 0.000 0.983 78 G CA 0.437 45.535 45.100 -0.004 0.000 0.676 78 G HN 0.515 nan 8.290 nan 0.000 0.528 79 Q N -1.576 118.227 119.800 0.006 0.000 2.527 79 Q HA 0.617 4.956 4.340 -0.001 0.000 0.280 79 Q C -3.381 172.593 176.000 -0.043 0.000 0.977 79 Q CA -2.103 53.693 55.803 -0.012 0.000 0.837 79 Q CB 1.898 30.635 28.738 -0.002 0.000 1.454 79 Q HN 0.152 nan 8.270 nan 0.000 0.387 80 P HA 0.286 nan 4.420 nan 0.000 0.275 80 P C -0.965 176.282 177.300 -0.088 0.000 1.227 80 P CA -0.043 63.023 63.100 -0.058 0.000 0.781 80 P CB 0.714 32.397 31.700 -0.027 0.000 0.906 81 L N 2.222 123.368 121.223 -0.128 0.000 2.422 81 L HA 0.394 4.733 4.340 -0.001 0.000 0.264 81 L C -0.040 176.777 176.870 -0.088 0.000 0.984 81 L CA -0.980 53.771 54.840 -0.148 0.000 0.819 81 L CB 2.161 44.017 42.059 -0.339 0.000 1.330 81 L HN 0.177 nan 8.230 nan 0.000 0.410 82 D N 2.665 123.058 120.400 -0.010 0.000 2.345 82 D HA 0.367 5.006 4.640 -0.001 0.000 0.247 82 D C -0.337 175.980 176.300 0.028 0.000 1.108 82 D CA 0.094 54.098 54.000 0.006 0.000 0.894 82 D CB 1.496 42.337 40.800 0.067 0.000 1.203 82 D HN 0.232 nan 8.370 nan 0.000 0.430 83 L N 3.059 124.252 121.223 -0.050 0.000 2.257 83 L HA 0.261 4.601 4.340 -0.001 0.000 0.290 83 L C 0.282 177.093 176.870 -0.099 0.000 1.044 83 L CA -0.395 54.455 54.840 0.017 0.000 0.810 83 L CB 0.623 42.709 42.059 0.045 0.000 1.193 83 L HN 0.195 nan 8.230 nan 0.000 0.425 84 H N 3.191 122.307 119.070 0.077 0.000 2.708 84 H HA 0.157 4.712 4.556 -0.001 0.000 0.320 84 H C -0.619 174.751 175.328 0.069 0.000 0.991 84 H CA -0.600 55.491 56.048 0.073 0.000 1.243 84 H CB 1.771 31.553 29.762 0.034 0.000 1.446 84 H HN 0.508 nan 8.280 nan 0.000 0.502 88 N N -0.248 118.419 118.700 -0.055 0.000 2.381 88 N HA -0.023 4.716 4.740 -0.001 0.000 0.182 88 N C 0.095 175.587 175.510 -0.030 0.000 1.025 88 N CA 1.101 54.128 53.050 -0.038 0.000 0.888 88 N CB 0.009 38.483 38.487 -0.021 0.000 0.965 88 N HN 0.538 nan 8.380 nan 0.000 0.438 89 E N -0.445 119.743 120.200 -0.021 0.000 2.391 89 E HA 0.231 4.580 4.350 -0.001 0.000 0.206 89 E C 0.316 176.912 176.600 -0.007 0.000 0.851 89 E CA 0.165 56.559 56.400 -0.010 0.000 1.059 89 E CB 1.150 30.852 29.700 0.003 0.000 1.065 89 E HN 0.175 nan 8.360 nan 0.000 0.512 90 L N 0.989 122.209 121.223 -0.005 0.000 2.354 90 L HA 0.402 4.742 4.340 -0.001 0.000 0.264 90 L C -0.231 176.639 176.870 -0.001 0.000 1.008 90 L CA -0.836 54.014 54.840 0.017 0.000 0.819 90 L CB 2.116 44.208 42.059 0.056 0.000 1.339 90 L HN -0.076 nan 8.230 nan 0.000 0.420 91 S N 1.549 117.267 115.700 0.030 0.000 2.570 91 S HA 0.866 5.336 4.470 -0.001 0.000 0.286 91 S C -0.973 173.715 174.600 0.146 0.000 1.099 91 S CA -0.700 57.536 58.200 0.060 0.000 0.913 91 S CB 2.150 65.370 63.200 0.034 0.000 1.085 91 S HN 0.473 nan 8.310 nan 0.000 0.480 92 I N 1.957 122.653 120.570 0.210 0.000 2.571 92 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 92 I C -1.041 175.161 176.117 0.143 0.000 1.115 92 I CA -0.915 60.495 61.300 0.183 0.000 1.045 92 I CB 2.005 40.107 38.000 0.169 0.000 1.238 92 I HN 0.657 nan 8.210 nan 0.000 0.424 93 L N 7.158 128.409 121.223 0.047 0.000 2.455 93 L HA 0.241 4.580 4.340 -0.001 0.000 0.272 93 L C -0.716 176.110 176.870 -0.073 0.000 1.174 93 L CA 0.605 55.325 54.840 -0.199 0.000 0.869 93 L CB 0.253 42.195 42.059 -0.195 0.000 1.130 93 L HN 0.433 nan 8.230 nan 0.000 0.474 94 L N 6.782 127.973 121.223 -0.053 0.000 2.255 94 L HA 0.327 4.667 4.340 -0.001 0.000 0.289 94 L C 0.895 177.815 176.870 0.083 0.000 1.046 94 L CA -0.281 54.586 54.840 0.045 0.000 0.816 94 L CB 0.583 42.724 42.059 0.136 0.000 1.197 94 L HN 0.743 nan 8.230 nan 0.000 0.427 95 K N 2.012 122.376 120.400 -0.060 0.000 2.352 95 K HA 0.117 4.437 4.320 -0.001 0.000 0.194 95 K C -0.116 176.195 176.600 -0.481 0.000 1.038 95 K CA 0.207 56.423 56.287 -0.118 0.000 1.023 95 K CB 0.294 32.732 32.500 -0.104 0.000 0.840 95 K HN 0.743 nan 8.250 nan 0.000 0.519 96 N N -1.839 116.370 118.700 -0.818 0.000 3.261 96 N HA -0.058 4.682 4.740 -0.001 0.000 0.248 96 N C 0.120 175.152 175.510 -0.796 0.000 1.498 96 N CA -0.716 51.686 53.050 -1.079 0.000 0.884 96 N CB 0.520 38.730 38.487 -0.462 0.000 1.428 96 N HN -0.293 nan 8.380 nan 0.000 0.517 97 Q N -0.345 119.172 119.800 -0.472 0.000 2.096 97 Q HA -0.100 4.240 4.340 -0.001 0.000 0.204 97 Q C 0.449 176.383 176.000 -0.110 0.000 0.982 97 Q CA 2.211 57.925 55.803 -0.149 0.000 0.850 97 Q CB -0.451 28.248 28.738 -0.064 0.000 0.901 97 Q HN 0.641 nan 8.270 nan 0.000 0.422 98 D N 0.047 120.368 120.400 -0.132 0.000 2.117 98 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 98 D C 1.328 177.575 176.300 -0.089 0.000 0.987 98 D CA 1.359 55.303 54.000 -0.092 0.000 0.829 98 D CB -0.273 40.475 40.800 -0.088 0.000 0.961 98 D HN 0.348 nan 8.370 nan 0.000 0.460 99 D N 0.187 120.520 120.400 -0.112 0.000 2.117 99 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 99 D C 2.165 178.432 176.300 -0.055 0.000 0.987 99 D CA 0.310 54.260 54.000 -0.082 0.000 0.829 99 D CB -0.373 40.378 40.800 -0.081 0.000 0.961 99 D HN 0.131 nan 8.370 nan 0.000 0.460 100 L N 1.275 122.486 121.223 -0.020 0.000 2.046 100 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 100 L C 1.354 178.209 176.870 -0.025 0.000 1.077 100 L CA 1.837 56.692 54.840 0.024 0.000 0.747 100 L CB -0.515 41.619 42.059 0.125 0.000 0.896 100 L HN -0.158 nan 8.230 nan 0.000 0.432 101 D N -0.397 119.984 120.400 -0.032 0.000 2.144 101 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 101 D C 2.093 178.356 176.300 -0.062 0.000 0.984 101 D CA 0.973 54.949 54.000 -0.039 0.000 0.834 101 D CB -0.070 40.709 40.800 -0.035 0.000 0.955 101 D HN 0.294 nan 8.370 nan 0.000 0.465 102 K N 0.688 121.040 120.400 -0.079 0.000 2.097 102 K HA 0.041 4.361 4.320 -0.001 0.000 0.205 102 K C 2.015 178.515 176.600 -0.166 0.000 1.050 102 K CA 0.717 56.941 56.287 -0.105 0.000 0.938 102 K CB -0.295 32.145 32.500 -0.100 0.000 0.718 102 K HN 0.067 nan 8.250 nan 0.000 0.442 103 A N 1.322 124.026 122.820 -0.194 0.000 1.898 103 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 103 A C 2.235 179.694 177.584 -0.208 0.000 1.181 103 A CA 1.066 52.908 52.037 -0.325 0.000 0.620 103 A CB -0.513 18.330 19.000 -0.260 0.000 0.819 103 A HN 0.186 nan 8.150 nan 0.000 0.442 104 I N -0.351 120.155 120.570 -0.108 0.000 2.361 104 I HA -0.224 3.945 4.170 -0.001 0.000 0.251 104 I C 2.106 178.187 176.117 -0.060 0.000 1.133 104 I CA 1.670 62.933 61.300 -0.061 0.000 1.413 104 I CB -0.306 37.673 38.000 -0.034 0.000 1.073 104 I HN 0.300 nan 8.210 nan 0.000 0.424 105 D N 1.097 121.451 120.400 -0.075 0.000 2.178 105 D HA -0.130 4.509 4.640 -0.001 0.000 0.202 105 D C 2.148 178.407 176.300 -0.068 0.000 0.974 105 D CA 1.087 55.050 54.000 -0.062 0.000 0.841 105 D CB 0.029 40.794 40.800 -0.059 0.000 0.953 105 D HN 0.272 nan 8.370 nan 0.000 0.478 106 I N -0.029 120.473 120.570 -0.113 0.000 2.163 106 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 106 I C 2.329 178.422 176.117 -0.039 0.000 1.085 106 I CA 0.569 61.809 61.300 -0.100 0.000 1.347 106 I CB -0.348 37.533 38.000 -0.199 0.000 1.044 106 I HN 0.138 nan 8.210 nan 0.000 0.408 107 L N 1.038 122.242 121.223 -0.032 0.000 2.013 107 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 107 L C 1.921 178.793 176.870 0.003 0.000 1.073 107 L CA 2.135 56.980 54.840 0.008 0.000 0.753 107 L CB -0.795 41.272 42.059 0.014 0.000 0.890 107 L HN 0.197 nan 8.230 nan 0.000 0.432 108 D N -0.677 119.718 120.400 -0.008 0.000 2.224 108 D HA -0.108 4.531 4.640 -0.001 0.000 0.205 108 D C 2.290 178.587 176.300 -0.004 0.000 0.965 108 D CA 0.994 54.992 54.000 -0.004 0.000 0.852 108 D CB -0.086 40.710 40.800 -0.007 0.000 0.947 108 D HN 0.425 nan 8.370 nan 0.000 0.494 109 R N 0.115 120.610 120.500 -0.009 0.000 2.236 109 R HA 0.082 4.421 4.340 -0.001 0.000 0.208 109 R C 0.858 177.159 176.300 0.001 0.000 1.036 109 R CA 0.108 56.204 56.100 -0.006 0.000 1.001 109 R CB 0.206 30.499 30.300 -0.013 0.000 0.896 109 R HN -0.097 nan 8.270 nan 0.000 0.464 110 S N 0.211 115.915 115.700 0.006 0.000 2.475 110 S HA 0.087 4.556 4.470 -0.001 0.000 0.281 110 S C 1.196 175.804 174.600 0.013 0.000 1.198 110 S CA -0.701 57.508 58.200 0.014 0.000 1.063 110 S CB 1.394 64.608 63.200 0.024 0.000 0.972 110 S HN 0.288 nan 8.310 nan 0.000 0.486 111 S N 3.840 119.547 115.700 0.012 0.000 2.428 111 S HA -0.007 4.463 4.470 -0.001 0.000 0.230 111 S C 1.056 175.664 174.600 0.013 0.000 1.014 111 S CA 0.543 58.750 58.200 0.011 0.000 0.957 111 S CB -0.650 62.556 63.200 0.009 0.000 0.784 111 S HN 0.855 nan 8.310 nan 0.000 0.499 115 S N 0.121 115.834 115.700 0.022 0.000 2.579 115 S HA 0.654 5.123 4.470 -0.001 0.000 0.272 115 S C -1.191 173.422 174.600 0.022 0.000 1.141 115 S CA -0.953 57.256 58.200 0.015 0.000 0.843 115 S CB 2.239 65.441 63.200 0.004 0.000 1.122 115 S HN 0.040 nan 8.310 nan 0.000 0.468 116 L N 2.024 123.251 121.223 0.007 0.000 2.260 116 L HA 0.562 4.901 4.340 -0.001 0.000 0.289 116 L C 0.310 177.168 176.870 -0.020 0.000 1.057 116 L CA -0.370 54.494 54.840 0.039 0.000 0.811 116 L CB 0.653 42.725 42.059 0.022 0.000 1.184 116 L HN 0.859 nan 8.230 nan 0.000 0.429 117 R N 5.822 126.319 120.500 -0.005 0.000 2.248 117 R HA 0.487 4.827 4.340 -0.001 0.000 0.328 117 R C -1.166 175.071 176.300 -0.106 0.000 1.067 117 R CA -0.006 56.038 56.100 -0.094 0.000 0.924 117 R CB 0.188 30.402 30.300 -0.144 0.000 1.013 117 R HN 0.719 nan 8.270 nan 0.000 0.454 118 I N 6.321 126.843 120.570 -0.080 0.000 2.410 118 I HA 0.187 4.357 4.170 -0.001 0.000 0.286 118 I C -0.922 175.248 176.117 0.089 0.000 1.009 118 I CA -1.258 60.050 61.300 0.014 0.000 1.111 118 I CB 1.792 39.803 38.000 0.018 0.000 1.262 118 I HN 0.513 nan 8.210 nan 0.000 0.443 119 L N 8.110 129.384 121.223 0.086 0.000 2.290 119 L HA 0.450 4.789 4.340 -0.001 0.000 0.284 119 L C -0.878 176.076 176.870 0.140 0.000 1.078 119 L CA 0.169 55.059 54.840 0.082 0.000 0.815 119 L CB 0.713 42.780 42.059 0.014 0.000 1.162 119 L HN 0.430 nan 8.230 nan 0.000 0.435 120 L N 6.736 128.011 121.223 0.086 0.000 2.282 120 L HA 0.502 4.841 4.340 -0.001 0.000 0.288 120 L C -0.676 176.236 176.870 0.070 0.000 1.033 120 L CA -0.372 54.478 54.840 0.016 0.000 0.807 120 L CB 1.168 43.055 42.059 -0.286 0.000 1.209 120 L HN 0.569 nan 8.230 nan 0.000 0.423 121 L N 2.120 123.396 121.223 0.088 0.000 2.408 121 L HA 0.447 4.786 4.340 -0.001 0.000 0.268 121 L C 0.160 177.067 176.870 0.063 0.000 0.986 121 L CA -0.282 54.601 54.840 0.071 0.000 0.820 121 L CB 2.284 44.336 42.059 -0.011 0.000 1.303 121 L HN 0.557 nan 8.230 nan 0.000 0.411 122 S N 0.000 115.738 115.700 0.064 0.000 2.498 122 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 122 S CA 0.000 58.226 58.200 0.043 0.000 1.107 122 S CB 0.000 63.235 63.200 0.059 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517