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 3k9r_1_D DATA FIRST_RESID 21 DATA SEQUENCE DAHVLKSRLX XXEPAFTILD VRDRSTYNDG HIXGAXAXPI EDLVDRASSS DATA SEQUENCE LEKSRDIYVY GAGDEQTSQA VNLLRSAGFE HVSELKGGLA AWKAIGGPTE DATA SEQUENCE L 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.334 176.300 0.057 0.000 2.045 21 D CA 0.000 54.033 54.000 0.054 0.000 0.868 21 D CB 0.000 40.843 40.800 0.071 0.000 0.688 22 A N 1.451 124.307 122.820 0.060 0.000 1.902 22 A HA -0.165 4.151 4.320 -0.006 0.000 0.217 22 A C 1.610 179.187 177.584 -0.011 0.000 1.181 22 A CA 1.890 53.931 52.037 0.006 0.000 0.623 22 A CB -0.809 18.171 19.000 -0.033 0.000 0.818 22 A HN 0.700 nan 8.150 nan 0.000 0.443 23 H N -0.600 118.472 119.070 0.002 0.000 2.352 23 H HA -0.088 4.464 4.556 -0.006 0.000 0.299 23 H C 2.077 177.407 175.328 0.003 0.000 1.097 23 H CA 1.718 57.767 56.048 0.003 0.000 1.311 23 H CB -0.271 29.493 29.762 0.003 0.000 1.377 23 H HN 0.245 nan 8.280 nan 0.000 0.504 24 V N 0.404 120.394 119.914 0.128 0.000 2.282 24 V HA -0.259 3.857 4.120 -0.006 0.000 0.249 24 V C 2.397 178.516 176.094 0.041 0.000 1.057 24 V CA 1.797 64.140 62.300 0.070 0.000 1.032 24 V CB -0.714 31.140 31.823 0.051 0.000 0.645 24 V HN 0.271 nan 8.190 nan 0.000 0.447 25 L N 0.399 121.637 121.223 0.025 0.000 2.027 25 L HA -0.142 4.194 4.340 -0.006 0.000 0.206 25 L C 2.504 179.369 176.870 -0.008 0.000 1.074 25 L CA 2.299 57.142 54.840 0.004 0.000 0.745 25 L CB -0.865 41.190 42.059 -0.006 0.000 0.898 25 L HN 0.307 nan 8.230 nan 0.000 0.433 26 K N -0.993 119.393 120.400 -0.023 0.000 2.113 26 K HA -0.195 4.121 4.320 -0.006 0.000 0.208 26 K C 1.965 178.560 176.600 -0.008 0.000 1.047 26 K CA 1.764 58.030 56.287 -0.035 0.000 0.928 26 K CB -0.104 32.347 32.500 -0.081 0.000 0.716 26 K HN 0.434 nan 8.250 nan 0.000 0.446 27 S N 0.853 116.561 115.700 0.013 0.000 2.348 27 S HA -0.107 4.359 4.470 -0.006 0.000 0.221 27 S C 1.809 176.420 174.600 0.019 0.000 1.033 27 S CA 1.122 59.336 58.200 0.024 0.000 1.010 27 S CB -0.265 62.958 63.200 0.038 0.000 0.891 27 S HN 0.365 nan 8.310 nan 0.000 0.442 28 R N 0.968 121.477 120.500 0.015 0.000 2.091 28 R HA 0.055 4.391 4.340 -0.006 0.000 0.238 28 R C 1.276 177.580 176.300 0.005 0.000 1.136 28 R CA 0.529 56.637 56.100 0.014 0.000 0.959 28 R CB -1.261 29.046 30.300 0.010 0.000 0.856 28 R HN 0.376 nan 8.270 nan 0.000 0.437 34 P HA 0.820 nan 4.420 nan 0.000 0.285 34 P C 0.014 177.381 177.300 0.112 0.000 1.285 34 P CA 0.385 63.530 63.100 0.075 0.000 0.854 34 P CB 1.239 32.962 31.700 0.039 0.000 1.180 35 A N 0.834 123.676 122.820 0.036 0.000 2.555 35 A HA 0.404 4.720 4.320 -0.006 0.000 0.233 35 A C -0.031 177.598 177.584 0.076 0.000 1.060 35 A CA 0.225 52.235 52.037 -0.045 0.000 0.759 35 A CB -0.792 18.176 19.000 -0.053 0.000 0.995 35 A HN 0.562 nan 8.150 nan 0.000 0.506 36 F N -1.398 118.604 119.950 0.087 0.000 2.645 36 F HA 0.827 5.350 4.527 -0.007 0.000 0.310 36 F C -0.472 175.398 175.800 0.117 0.000 1.102 36 F CA -0.871 57.205 58.000 0.127 0.000 0.952 36 F CB 1.275 40.422 39.000 0.245 0.000 1.326 36 F HN 0.412 nan 8.300 nan 0.000 0.456 37 T N 2.629 117.440 114.554 0.428 0.000 2.916 37 T HA 0.624 4.970 4.350 -0.006 0.000 0.298 37 T C -0.827 174.061 174.700 0.313 0.000 1.031 37 T CA -0.465 61.799 62.100 0.274 0.000 0.993 37 T CB 1.730 70.656 68.868 0.097 0.000 1.045 37 T HN 0.635 nan 8.240 nan 0.000 0.454 38 I N 3.179 123.904 120.570 0.258 0.000 2.321 38 I HA 0.404 4.570 4.170 -0.006 0.000 0.291 38 I C -1.041 175.141 176.117 0.109 0.000 0.998 38 I CA -0.876 60.547 61.300 0.205 0.000 1.227 38 I CB 1.099 39.188 38.000 0.147 0.000 1.368 38 I HN 0.220 nan 8.210 nan 0.000 0.466 39 L N 6.047 127.301 121.223 0.051 0.000 2.313 39 L HA 0.389 4.725 4.340 -0.006 0.000 0.283 39 L C -0.232 176.484 176.870 -0.257 0.000 1.013 39 L CA -0.228 54.558 54.840 -0.089 0.000 0.816 39 L CB 1.274 43.255 42.059 -0.131 0.000 1.236 39 L HN 0.442 nan 8.230 nan 0.000 0.419 40 D N 2.298 122.476 120.400 -0.369 0.000 2.412 40 D HA 0.184 4.820 4.640 -0.006 0.000 0.224 40 D C 0.665 176.701 176.300 -0.440 0.000 1.093 40 D CA -0.221 53.338 54.000 -0.735 0.000 0.850 40 D CB 1.618 42.204 40.800 -0.356 0.000 1.046 40 D HN 0.326 nan 8.370 nan 0.000 0.507 41 V N 2.049 121.719 119.914 -0.407 0.000 3.577 41 V HA 0.325 4.441 4.120 -0.006 0.000 0.294 41 V C 0.882 176.876 176.094 -0.166 0.000 1.317 41 V CA -0.232 61.927 62.300 -0.235 0.000 1.169 41 V CB -0.745 30.973 31.823 -0.175 0.000 1.011 41 V HN 0.229 nan 8.190 nan 0.000 0.426 42 R N 0.677 121.079 120.500 -0.163 0.000 2.574 42 R HA 0.347 4.683 4.340 -0.006 0.000 0.266 42 R C -0.322 175.948 176.300 -0.050 0.000 1.157 42 R CA -0.710 55.349 56.100 -0.068 0.000 1.187 42 R CB 0.235 30.528 30.300 -0.012 0.000 1.179 42 R HN 0.318 nan 8.270 nan 0.000 0.600 43 D N 0.822 121.214 120.400 -0.013 0.000 2.423 43 D HA -0.039 4.597 4.640 -0.006 0.000 0.238 43 D C 1.088 177.398 176.300 0.018 0.000 1.142 43 D CA 0.110 54.104 54.000 -0.009 0.000 0.884 43 D CB 0.736 41.540 40.800 0.006 0.000 1.199 43 D HN 0.359 nan 8.370 nan 0.000 0.438 44 R N 1.704 122.199 120.500 -0.008 0.000 2.103 44 R HA -0.209 4.127 4.340 -0.006 0.000 0.242 44 R C 1.971 178.347 176.300 0.126 0.000 1.142 44 R CA 2.248 58.362 56.100 0.022 0.000 0.960 44 R CB -0.662 29.623 30.300 -0.026 0.000 0.858 44 R HN 0.506 nan 8.270 nan 0.000 0.439 45 S N -1.676 114.073 115.700 0.083 0.000 2.382 45 S HA -0.140 4.326 4.470 -0.006 0.000 0.228 45 S C 1.957 176.622 174.600 0.108 0.000 1.027 45 S CA 1.631 59.884 58.200 0.088 0.000 0.991 45 S CB -0.783 62.450 63.200 0.054 0.000 0.823 45 S HN 0.410 nan 8.310 nan 0.000 0.469 46 T N 0.842 115.461 114.554 0.108 0.000 2.821 46 T HA -0.042 4.304 4.350 -0.006 0.000 0.267 46 T C 1.415 176.218 174.700 0.172 0.000 1.046 46 T CA 1.399 63.567 62.100 0.114 0.000 1.139 46 T CB -0.589 68.337 68.868 0.097 0.000 0.871 46 T HN 0.595 nan 8.240 nan 0.000 0.454 47 Y N 2.407 122.749 120.300 0.070 0.000 2.181 47 Y HA -0.163 4.384 4.550 -0.006 0.000 0.288 47 Y C 2.010 178.060 175.900 0.250 0.000 1.146 47 Y CA 1.413 59.588 58.100 0.124 0.000 1.164 47 Y CB -0.675 37.775 38.460 -0.017 0.000 0.982 47 Y HN 0.270 nan 8.280 nan 0.000 0.515 48 N N -0.180 118.655 118.700 0.225 0.000 2.223 48 N HA -0.183 4.554 4.740 -0.006 0.000 0.185 48 N C 0.996 176.530 175.510 0.041 0.000 1.016 48 N CA 1.000 54.126 53.050 0.127 0.000 0.863 48 N CB -0.112 38.458 38.487 0.139 0.000 0.983 48 N HN 0.412 nan 8.380 nan 0.000 0.429 49 D N -0.193 120.234 120.400 0.045 0.000 2.312 49 D HA 0.064 4.700 4.640 -0.006 0.000 0.211 49 D C 0.838 177.116 176.300 -0.037 0.000 0.964 49 D CA 0.720 54.727 54.000 0.011 0.000 0.877 49 D CB 0.343 41.161 40.800 0.030 0.000 0.924 49 D HN 0.311 nan 8.370 nan 0.000 0.515 50 G N 0.408 109.169 108.800 -0.065 0.000 2.308 50 G HA2 0.297 4.253 3.960 -0.006 0.000 0.288 50 G HA3 0.297 4.253 3.960 -0.006 0.000 0.288 50 G C -1.209 173.625 174.900 -0.110 0.000 1.722 50 G CA -0.945 44.050 45.100 -0.175 0.000 0.924 50 G HN 0.212 nan 8.290 nan 0.000 0.732 51 H N 0.516 119.508 119.070 -0.129 0.000 2.990 51 H HA 0.599 5.151 4.556 -0.006 0.000 0.336 51 H C -0.192 175.102 175.328 -0.057 0.000 1.306 51 H CA -0.935 55.085 56.048 -0.046 0.000 1.118 51 H CB 1.120 30.774 29.762 -0.179 0.000 1.856 51 H HN 0.518 nan 8.280 nan 0.000 0.538 60 I N 1.035 121.551 120.570 -0.091 0.000 2.300 60 I HA -0.357 3.809 4.170 -0.006 0.000 0.252 60 I C 1.475 177.559 176.117 -0.055 0.000 1.119 60 I CA 1.785 63.042 61.300 -0.073 0.000 1.384 60 I CB 0.400 38.365 38.000 -0.058 0.000 1.062 60 I HN 0.542 nan 8.210 nan 0.000 0.426 61 E N 0.511 120.681 120.200 -0.049 0.000 2.085 61 E HA -0.224 4.123 4.350 -0.006 0.000 0.194 61 E C 1.094 177.672 176.600 -0.037 0.000 0.994 61 E CA 1.536 57.913 56.400 -0.038 0.000 0.801 61 E CB -0.149 29.530 29.700 -0.034 0.000 0.743 61 E HN 0.526 nan 8.360 nan 0.000 0.453 62 D N -0.645 119.726 120.400 -0.048 0.000 2.462 62 D HA 0.064 4.700 4.640 -0.006 0.000 0.221 62 D C 1.290 177.559 176.300 -0.051 0.000 1.173 62 D CA -0.180 53.793 54.000 -0.044 0.000 0.831 62 D CB 0.452 41.223 40.800 -0.048 0.000 1.001 62 D HN 0.032 nan 8.370 nan 0.000 0.499 63 L N 0.892 122.078 121.223 -0.060 0.000 1.971 63 L HA -0.203 4.133 4.340 -0.006 0.000 0.215 63 L C 2.092 178.935 176.870 -0.046 0.000 1.072 63 L CA 1.830 56.625 54.840 -0.074 0.000 0.758 63 L CB -0.727 41.281 42.059 -0.085 0.000 0.889 63 L HN -0.122 nan 8.230 nan 0.000 0.433 64 V N 0.199 120.105 119.914 -0.014 0.000 2.282 64 V HA -0.339 3.777 4.120 -0.006 0.000 0.249 64 V C 2.363 178.488 176.094 0.052 0.000 1.057 64 V CA 2.124 64.447 62.300 0.037 0.000 1.032 64 V CB -0.912 30.934 31.823 0.039 0.000 0.645 64 V HN 0.514 nan 8.190 nan 0.000 0.447 65 D N -0.396 120.016 120.400 0.019 0.000 2.097 65 D HA -0.110 4.526 4.640 -0.006 0.000 0.197 65 D C 2.449 178.759 176.300 0.017 0.000 0.984 65 D CA 0.973 54.983 54.000 0.017 0.000 0.826 65 D CB -0.270 40.529 40.800 -0.001 0.000 0.973 65 D HN 0.290 nan 8.370 nan 0.000 0.460 66 R N 0.837 121.332 120.500 -0.008 0.000 2.092 66 R HA 0.034 4.370 4.340 -0.006 0.000 0.231 66 R C 2.165 178.463 176.300 -0.003 0.000 1.119 66 R CA 0.915 57.003 56.100 -0.020 0.000 0.970 66 R CB -0.736 29.530 30.300 -0.057 0.000 0.864 66 R HN 0.127 nan 8.270 nan 0.000 0.440 67 A N 0.764 123.582 122.820 -0.003 0.000 1.873 67 A HA -0.091 4.225 4.320 -0.006 0.000 0.215 67 A C 2.364 180.089 177.584 0.235 0.000 1.186 67 A CA 1.663 53.701 52.037 0.001 0.000 0.616 67 A CB -0.452 18.439 19.000 -0.181 0.000 0.823 67 A HN 0.259 nan 8.150 nan 0.000 0.442 68 S N 0.497 116.366 115.700 0.282 0.000 2.399 68 S HA -0.139 4.327 4.470 -0.006 0.000 0.231 68 S C 2.244 176.916 174.600 0.120 0.000 1.022 68 S CA 1.626 59.978 58.200 0.254 0.000 0.983 68 S CB -0.360 62.923 63.200 0.138 0.000 0.803 68 S HN 0.876 nan 8.310 nan 0.000 0.480 69 S N 1.466 117.214 115.700 0.079 0.000 2.461 69 S HA 0.009 4.475 4.470 -0.006 0.000 0.228 69 S C 1.705 176.329 174.600 0.040 0.000 1.005 69 S CA 0.928 59.152 58.200 0.041 0.000 0.942 69 S CB -0.237 62.975 63.200 0.020 0.000 0.776 69 S HN 0.553 nan 8.310 nan 0.000 0.514 70 S N 0.116 115.850 115.700 0.057 0.000 2.512 70 S HA 0.482 4.949 4.470 -0.006 0.000 0.216 70 S C 0.274 174.914 174.600 0.067 0.000 1.006 70 S CA -0.671 57.555 58.200 0.043 0.000 0.915 70 S CB -0.273 62.936 63.200 0.016 0.000 0.824 70 S HN 0.436 nan 8.310 nan 0.000 0.497 71 L N 1.014 122.316 121.223 0.131 0.000 2.283 71 L HA 0.666 5.002 4.340 -0.006 0.000 0.259 71 L C -0.823 176.155 176.870 0.180 0.000 1.027 71 L CA -1.221 53.722 54.840 0.171 0.000 0.828 71 L CB 1.623 43.821 42.059 0.232 0.000 1.380 71 L HN -0.018 nan 8.230 nan 0.000 0.425 72 E N 0.300 120.591 120.200 0.153 0.000 2.318 72 E HA 0.209 4.555 4.350 -0.006 0.000 0.265 72 E C -0.020 176.626 176.600 0.076 0.000 1.069 72 E CA -0.637 55.804 56.400 0.070 0.000 0.893 72 E CB 0.764 30.499 29.700 0.057 0.000 1.076 72 E HN 0.227 nan 8.360 nan 0.000 0.414 73 K N 0.564 120.876 120.400 -0.148 0.000 2.362 73 K HA -0.061 4.256 4.320 -0.006 0.000 0.200 73 K C 1.412 178.016 176.600 0.006 0.000 1.046 73 K CA 0.859 56.941 56.287 -0.342 0.000 0.952 73 K CB -0.240 32.023 32.500 -0.396 0.000 0.753 73 K HN 0.544 nan 8.250 nan 0.000 0.466 74 S N 0.143 115.895 115.700 0.086 0.000 2.575 74 S HA 0.074 4.540 4.470 -0.006 0.000 0.215 74 S C 0.877 175.647 174.600 0.283 0.000 0.966 74 S CA -0.443 57.879 58.200 0.202 0.000 0.911 74 S CB 0.003 63.292 63.200 0.148 0.000 0.780 74 S HN 0.030 nan 8.310 nan 0.000 0.514 75 R N 2.456 123.107 120.500 0.252 0.000 2.570 75 R HA 0.173 4.509 4.340 -0.006 0.000 0.277 75 R C -1.258 175.161 176.300 0.199 0.000 1.039 75 R CA 0.031 56.254 56.100 0.205 0.000 1.065 75 R CB -0.236 30.181 30.300 0.196 0.000 0.964 75 R HN 0.078 nan 8.270 nan 0.000 0.428 76 D N 4.211 124.696 120.400 0.143 0.000 2.346 76 D HA 0.163 4.799 4.640 -0.006 0.000 0.260 76 D C -0.353 175.968 176.300 0.034 0.000 1.252 76 D CA 0.406 54.446 54.000 0.066 0.000 0.895 76 D CB 0.247 41.107 40.800 0.100 0.000 1.097 76 D HN 0.376 nan 8.370 nan 0.000 0.489 77 I N 3.081 123.590 120.570 -0.102 0.000 2.433 77 I HA 0.257 4.424 4.170 -0.006 0.000 0.292 77 I C -0.705 175.256 176.117 -0.260 0.000 1.001 77 I CA -0.976 60.260 61.300 -0.107 0.000 1.119 77 I CB 1.151 39.062 38.000 -0.147 0.000 1.289 77 I HN 0.190 nan 8.210 nan 0.000 0.438 78 Y N 5.068 125.383 120.300 0.024 0.000 2.335 78 Y HA 0.550 5.096 4.550 -0.006 0.000 0.338 78 Y C -0.063 175.850 175.900 0.021 0.000 0.977 78 Y CA -0.725 57.380 58.100 0.009 0.000 1.114 78 Y CB 1.812 40.255 38.460 -0.029 0.000 1.182 78 Y HN 0.172 nan 8.280 nan 0.000 0.463 79 V N 4.488 124.491 119.914 0.148 0.000 2.715 79 V HA 0.552 4.668 4.120 -0.006 0.000 0.310 79 V C -1.160 175.048 176.094 0.189 0.000 1.054 79 V CA -1.219 61.136 62.300 0.092 0.000 0.928 79 V CB 1.679 33.499 31.823 -0.006 0.000 1.007 79 V HN 0.648 nan 8.190 nan 0.000 0.437 80 Y N 1.065 121.359 120.300 -0.010 0.000 2.482 80 Y HA 0.882 5.428 4.550 -0.006 0.000 0.334 80 Y C -0.206 175.693 175.900 -0.000 0.000 1.091 80 Y CA -0.493 57.604 58.100 -0.004 0.000 1.027 80 Y CB 1.423 39.872 38.460 -0.018 0.000 1.306 80 Y HN 0.802 nan 8.280 nan 0.000 0.446 81 G N 0.722 109.561 108.800 0.065 0.000 3.209 81 G HA2 0.552 4.508 3.960 -0.006 0.000 0.236 81 G HA3 0.552 4.508 3.960 -0.006 0.000 0.236 81 G C 0.123 175.077 174.900 0.090 0.000 1.329 81 G CA -0.782 44.314 45.100 -0.008 0.000 1.015 81 G HN 1.142 nan 8.290 nan 0.000 0.571 82 A N -1.607 121.246 122.820 0.056 0.000 2.066 82 A HA 0.519 4.835 4.320 -0.006 0.000 0.218 82 A C 1.241 178.868 177.584 0.071 0.000 1.157 82 A CA 1.711 53.792 52.037 0.074 0.000 0.670 82 A CB -0.493 18.536 19.000 0.048 0.000 0.804 82 A HN 1.514 nan 8.150 nan 0.000 0.453 83 G N -2.320 106.516 108.800 0.060 0.000 2.727 83 G HA2 0.427 4.383 3.960 -0.006 0.000 0.289 83 G HA3 0.427 4.383 3.960 -0.006 0.000 0.289 83 G C -0.595 174.336 174.900 0.053 0.000 1.418 83 G CA 0.049 45.181 45.100 0.053 0.000 0.818 83 G HN -0.097 nan 8.290 nan 0.000 0.486 84 D N -0.236 120.191 120.400 0.046 0.000 2.149 84 D HA -0.061 4.575 4.640 -0.006 0.000 0.201 84 D C 2.035 178.354 176.300 0.033 0.000 0.972 84 D CA 0.822 54.848 54.000 0.043 0.000 0.835 84 D CB 0.363 41.186 40.800 0.039 0.000 0.966 84 D HN 0.399 nan 8.370 nan 0.000 0.476 85 E N 0.852 121.068 120.200 0.026 0.000 2.072 85 E HA -0.179 4.167 4.350 -0.006 0.000 0.191 85 E C 2.034 178.642 176.600 0.014 0.000 0.985 85 E CA 0.570 56.981 56.400 0.018 0.000 0.801 85 E CB -0.212 29.497 29.700 0.015 0.000 0.750 85 E HN 0.435 nan 8.360 nan 0.000 0.452 86 Q N 0.334 120.143 119.800 0.015 0.000 2.119 86 Q HA -0.105 4.231 4.340 -0.006 0.000 0.201 86 Q C 1.930 177.932 176.000 0.003 0.000 0.972 86 Q CA 1.598 57.404 55.803 0.006 0.000 0.847 86 Q CB 0.071 28.812 28.738 0.005 0.000 0.903 86 Q HN 0.139 nan 8.270 nan 0.000 0.433 87 T N 0.361 114.926 114.554 0.019 0.000 2.708 87 T HA -0.169 4.177 4.350 -0.006 0.000 0.266 87 T C 1.971 176.680 174.700 0.014 0.000 1.037 87 T CA 1.639 63.754 62.100 0.024 0.000 1.146 87 T CB -0.332 68.571 68.868 0.058 0.000 0.865 87 T HN 0.543 nan 8.240 nan 0.000 0.435 88 S N 1.407 117.117 115.700 0.017 0.000 2.402 88 S HA -0.171 4.295 4.470 -0.006 0.000 0.229 88 S C 2.130 176.732 174.600 0.004 0.000 1.021 88 S CA 1.179 59.386 58.200 0.012 0.000 0.974 88 S CB -0.535 62.674 63.200 0.015 0.000 0.800 88 S HN 0.587 nan 8.310 nan 0.000 0.484 89 Q N 1.496 121.296 119.800 0.000 0.000 2.050 89 Q HA -0.082 4.254 4.340 -0.006 0.000 0.202 89 Q C 2.309 178.302 176.000 -0.012 0.000 0.980 89 Q CA 1.513 57.313 55.803 -0.004 0.000 0.840 89 Q CB -0.608 28.126 28.738 -0.006 0.000 0.898 89 Q HN 0.699 nan 8.270 nan 0.000 0.424 90 A N 0.045 122.853 122.820 -0.021 0.000 1.877 90 A HA -0.133 4.183 4.320 -0.006 0.000 0.216 90 A C 2.241 179.803 177.584 -0.038 0.000 1.186 90 A CA 1.538 53.552 52.037 -0.039 0.000 0.620 90 A CB -0.863 18.102 19.000 -0.058 0.000 0.822 90 A HN 0.314 nan 8.150 nan 0.000 0.443 91 V N 0.876 120.775 119.914 -0.026 0.000 2.332 91 V HA -0.333 3.783 4.120 -0.006 0.000 0.248 91 V C 2.198 178.287 176.094 -0.007 0.000 1.055 91 V CA 2.390 64.676 62.300 -0.022 0.000 1.038 91 V CB -1.152 30.667 31.823 -0.007 0.000 0.651 91 V HN 0.659 nan 8.190 nan 0.000 0.450 92 N N -0.245 118.454 118.700 -0.001 0.000 2.166 92 N HA -0.123 4.613 4.740 -0.006 0.000 0.186 92 N C 1.865 177.384 175.510 0.014 0.000 1.019 92 N CA 1.056 54.111 53.050 0.007 0.000 0.856 92 N CB -0.173 38.318 38.487 0.005 0.000 0.993 92 N HN 0.365 nan 8.380 nan 0.000 0.426 93 L N 0.929 122.157 121.223 0.007 0.000 2.017 93 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 93 L C 2.185 179.084 176.870 0.048 0.000 1.073 93 L CA 1.020 55.870 54.840 0.016 0.000 0.745 93 L CB -0.394 41.665 42.059 -0.001 0.000 0.894 93 L HN 0.220 nan 8.230 nan 0.000 0.432 94 L N -0.826 120.418 121.223 0.036 0.000 2.012 94 L HA -0.243 4.093 4.340 -0.006 0.000 0.210 94 L C 2.827 179.835 176.870 0.229 0.000 1.073 94 L CA 1.394 56.298 54.840 0.108 0.000 0.748 94 L CB -0.493 41.510 42.059 -0.094 0.000 0.891 94 L HN 0.192 nan 8.230 nan 0.000 0.431 95 R N -0.097 120.472 120.500 0.115 0.000 2.073 95 R HA -0.151 4.185 4.340 -0.006 0.000 0.234 95 R C 2.537 178.874 176.300 0.060 0.000 1.134 95 R CA 1.707 57.861 56.100 0.089 0.000 0.952 95 R CB -0.507 29.816 30.300 0.038 0.000 0.850 95 R HN 0.469 nan 8.270 nan 0.000 0.433 96 S N 0.190 115.919 115.700 0.048 0.000 2.469 96 S HA -0.050 4.416 4.470 -0.006 0.000 0.238 96 S C 1.687 176.304 174.600 0.027 0.000 0.998 96 S CA 0.997 59.213 58.200 0.026 0.000 0.957 96 S CB 0.129 63.341 63.200 0.020 0.000 0.764 96 S HN 0.345 nan 8.310 nan 0.000 0.514 97 A N 0.088 122.949 122.820 0.068 0.000 2.379 97 A HA 0.651 4.967 4.320 -0.006 0.000 0.236 97 A C 1.564 179.113 177.584 -0.059 0.000 1.272 97 A CA 0.267 52.334 52.037 0.050 0.000 0.886 97 A CB -0.806 18.287 19.000 0.155 0.000 0.962 97 A HN 1.444 nan 8.150 nan 0.000 0.504 98 G N -1.508 107.254 108.800 -0.064 0.000 2.176 98 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.232 98 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.232 98 G C -0.027 174.727 174.900 -0.245 0.000 0.986 98 G CA -0.111 44.884 45.100 -0.174 0.000 0.643 98 G HN 0.311 nan 8.290 nan 0.000 0.522 99 F N 2.166 122.084 119.950 -0.052 0.000 2.541 99 F HA 0.381 4.906 4.527 -0.003 0.000 0.378 99 F C 1.681 177.416 175.800 -0.109 0.000 1.068 99 F CA 0.540 58.504 58.000 -0.061 0.000 1.199 99 F CB 0.757 39.733 39.000 -0.040 0.000 1.091 99 F HN 0.228 nan 8.300 nan 0.000 0.555 100 E N 1.364 121.531 120.200 -0.054 0.000 2.299 100 E HA -0.057 4.289 4.350 -0.006 0.000 0.193 100 E C -0.342 175.951 176.600 -0.511 0.000 0.998 100 E CA 0.745 56.953 56.400 -0.319 0.000 0.851 100 E CB 0.043 29.447 29.700 -0.494 0.000 0.795 100 E HN 0.651 nan 8.360 nan 0.000 0.492 101 H N -0.091 119.019 119.070 0.067 0.000 2.607 101 H HA 0.300 4.853 4.556 -0.006 0.000 0.248 101 H C -1.387 173.914 175.328 -0.045 0.000 1.355 101 H CA -0.523 55.527 56.048 0.004 0.000 1.524 101 H CB 0.926 30.684 29.762 -0.005 0.000 1.563 101 H HN -0.158 nan 8.280 nan 0.000 0.509 102 V N 2.266 122.195 119.914 0.025 0.000 2.495 102 V HA 0.540 4.656 4.120 -0.006 0.000 0.298 102 V C -0.070 175.980 176.094 -0.073 0.000 1.031 102 V CA -0.756 61.513 62.300 -0.052 0.000 0.871 102 V CB 1.697 33.501 31.823 -0.032 0.000 0.988 102 V HN 0.755 nan 8.190 nan 0.000 0.432 103 S N 2.734 118.348 115.700 -0.142 0.000 2.526 103 S HA 0.662 5.128 4.470 -0.006 0.000 0.293 103 S C -0.793 173.813 174.600 0.010 0.000 1.092 103 S CA -0.980 57.174 58.200 -0.077 0.000 0.980 103 S CB 1.894 65.016 63.200 -0.131 0.000 1.048 103 S HN 0.687 nan 8.310 nan 0.000 0.483 104 E N 1.400 121.631 120.200 0.051 0.000 2.301 104 E HA 0.294 4.640 4.350 -0.006 0.000 0.275 104 E C -0.899 175.776 176.600 0.127 0.000 1.030 104 E CA -0.462 55.987 56.400 0.081 0.000 0.852 104 E CB 1.045 30.781 29.700 0.060 0.000 1.060 104 E HN 0.528 nan 8.360 nan 0.000 0.401 105 L N 3.825 125.136 121.223 0.146 0.000 2.314 105 L HA 0.208 4.545 4.340 -0.006 0.000 0.275 105 L C -0.025 176.912 176.870 0.111 0.000 1.068 105 L CA -0.382 54.540 54.840 0.137 0.000 0.894 105 L CB 0.197 42.325 42.059 0.114 0.000 1.275 105 L HN 0.281 nan 8.230 nan 0.000 0.432 106 K N 1.950 122.406 120.400 0.093 0.000 2.447 106 K HA 0.219 4.535 4.320 -0.006 0.000 0.281 106 K C 1.093 177.736 176.600 0.072 0.000 1.031 106 K CA 0.887 57.219 56.287 0.076 0.000 1.019 106 K CB 0.557 33.093 32.500 0.061 0.000 0.918 106 K HN 0.788 nan 8.250 nan 0.000 0.476 107 G N 2.091 110.933 108.800 0.069 0.000 2.213 107 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.236 107 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.236 107 G C 0.663 175.606 174.900 0.071 0.000 0.991 107 G CA 0.043 45.181 45.100 0.062 0.000 0.629 107 G HN 1.190 nan 8.290 nan 0.000 0.517 108 G N -0.083 108.766 108.800 0.082 0.000 2.574 108 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.282 108 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.282 108 G C 1.129 176.004 174.900 -0.043 0.000 1.257 108 G CA 0.574 45.719 45.100 0.076 0.000 0.956 108 G HN 1.238 nan 8.290 nan 0.000 0.560 109 L N 0.362 121.545 121.223 -0.066 0.000 2.079 109 L HA -0.088 4.248 4.340 -0.006 0.000 0.210 109 L C 3.459 180.366 176.870 0.063 0.000 1.081 109 L CA 2.627 57.423 54.840 -0.074 0.000 0.752 109 L CB -0.969 41.105 42.059 0.024 0.000 0.896 109 L HN 0.885 nan 8.230 nan 0.000 0.433 110 A N -0.219 122.637 122.820 0.060 0.000 1.865 110 A HA -0.252 4.064 4.320 -0.006 0.000 0.217 110 A C 2.440 180.054 177.584 0.050 0.000 1.191 110 A CA 1.984 54.053 52.037 0.052 0.000 0.623 110 A CB -0.851 18.175 19.000 0.044 0.000 0.826 110 A HN 0.501 nan 8.150 nan 0.000 0.444 111 A N -1.667 121.188 122.820 0.059 0.000 1.933 111 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 111 A C 2.099 179.718 177.584 0.059 0.000 1.175 111 A CA 1.320 53.386 52.037 0.048 0.000 0.628 111 A CB -0.861 18.173 19.000 0.056 0.000 0.814 111 A HN 0.864 nan 8.150 nan 0.000 0.444 112 W N 1.033 122.267 121.300 -0.110 0.000 2.355 112 W HA -0.158 4.498 4.660 -0.006 0.000 0.309 112 W C 1.720 178.176 176.519 -0.105 0.000 1.206 112 W CA 1.943 59.207 57.345 -0.134 0.000 1.284 112 W CB -0.212 29.122 29.460 -0.210 0.000 1.145 112 W HN 0.301 nan 8.180 nan 0.000 0.502 113 K N 0.149 120.566 120.400 0.027 0.000 2.209 113 K HA -0.119 4.197 4.320 -0.006 0.000 0.204 113 K C 2.200 178.727 176.600 -0.121 0.000 1.048 113 K CA 1.228 57.476 56.287 -0.065 0.000 0.940 113 K CB -0.392 32.115 32.500 0.011 0.000 0.729 113 K HN 0.091 nan 8.250 nan 0.000 0.451 114 A N 1.778 124.543 122.820 -0.092 0.000 2.015 114 A HA -0.098 4.218 4.320 -0.006 0.000 0.219 114 A C 1.880 179.382 177.584 -0.137 0.000 1.163 114 A CA 1.041 53.024 52.037 -0.090 0.000 0.646 114 A CB -0.589 18.379 19.000 -0.054 0.000 0.806 114 A HN 0.467 nan 8.150 nan 0.000 0.448 115 I N -4.598 115.841 120.570 -0.218 0.000 3.884 115 I HA 0.508 4.674 4.170 -0.006 0.000 0.330 115 I C 0.966 176.883 176.117 -0.333 0.000 1.451 115 I CA 0.270 61.414 61.300 -0.259 0.000 1.165 115 I CB -0.419 37.404 38.000 -0.296 0.000 1.097 115 I HN 0.247 nan 8.210 nan 0.000 0.404 116 G N 1.517 110.137 108.800 -0.300 0.000 2.273 116 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.280 116 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.280 116 G C 0.527 175.180 174.900 -0.413 0.000 1.047 116 G CA 0.000 44.932 45.100 -0.280 0.000 0.869 116 G HN 0.895 nan 8.290 nan 0.000 0.502 117 G N 0.402 108.751 108.800 -0.752 0.000 2.442 117 G HA2 0.592 4.548 3.960 -0.006 0.000 0.249 117 G HA3 0.592 4.548 3.960 -0.006 0.000 0.249 117 G C -1.272 173.480 174.900 -0.246 0.000 1.263 117 G CA -0.468 43.939 45.100 -1.156 0.000 0.846 117 G HN 0.327 nan 8.290 nan 0.000 0.555 118 P HA 0.181 nan 4.420 nan 0.000 0.271 118 P C 0.067 177.557 177.300 0.317 0.000 1.216 118 P CA 0.086 63.299 63.100 0.187 0.000 0.771 118 P CB 1.182 32.974 31.700 0.153 0.000 0.864 119 T N -0.701 113.932 114.554 0.131 0.000 2.864 119 T HA 0.738 5.084 4.350 -0.006 0.000 0.289 119 T C -0.836 173.805 174.700 -0.099 0.000 1.082 119 T CA -0.618 61.498 62.100 0.027 0.000 1.009 119 T CB 2.473 71.347 68.868 0.010 0.000 1.234 119 T HN 0.434 nan 8.240 nan 0.000 0.526 120 E N -0.276 119.734 120.200 -0.315 0.000 2.445 120 E HA 0.684 5.030 4.350 -0.006 0.000 0.279 120 E C -1.921 174.279 176.600 -0.666 0.000 1.018 120 E CA -0.791 55.387 56.400 -0.370 0.000 0.816 120 E CB 1.398 30.959 29.700 -0.230 0.000 1.356 120 E HN 0.874 nan 8.360 nan 0.000 0.462 121 L N 0.000 121.001 121.223 -0.369 0.000 2.949 121 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 121 L CA 0.000 54.680 54.840 -0.267 0.000 0.813 121 L CB 0.000 41.954 42.059 -0.174 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502