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 2rnf_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQDGMYQRFL RQHVHPEETG GSDRYcNLMM QRRKMTLYHc KRFNTFIHED DATA SEQUENCE IWNIRSIcST TNIQcKNGKM NcHEGVVKVT DcRDTGSSRA PNcRYRAIAS DATA SEQUENCE TRRVVIAcEG NPQVPVHFDG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.329 176.300 0.049 0.000 1.140 0 M CA 0.000 55.321 55.300 0.036 0.000 0.988 0 M CB 0.000 32.616 32.600 0.026 0.000 1.302 1 Q N 2.319 122.141 119.800 0.037 0.000 2.291 1 Q HA -0.042 4.322 4.340 0.040 0.000 0.205 1 Q C 0.582 176.630 176.000 0.081 0.000 0.970 1 Q CA 2.474 58.299 55.803 0.037 0.000 0.876 1 Q CB -0.154 28.579 28.738 -0.009 0.000 0.935 1 Q HN 0.682 nan 8.270 nan 0.000 0.455 2 D N -1.323 119.129 120.400 0.087 0.000 2.271 2 D HA -0.005 4.659 4.640 0.040 0.000 0.206 2 D C 1.662 178.047 176.300 0.143 0.000 0.967 2 D CA 1.033 55.115 54.000 0.137 0.000 0.867 2 D CB 0.034 40.888 40.800 0.091 0.000 0.960 2 D HN 0.336 nan 8.370 nan 0.000 0.509 3 G N -0.032 108.830 108.800 0.103 0.000 2.492 3 G HA2 -0.083 3.901 3.960 0.040 0.000 0.214 3 G HA3 -0.083 3.901 3.960 0.040 0.000 0.214 3 G C 1.441 176.407 174.900 0.109 0.000 1.147 3 G CA -0.019 45.132 45.100 0.086 0.000 0.809 3 G HN 0.114 nan 8.290 nan 0.000 0.533 4 M N -0.773 118.908 119.600 0.135 0.000 2.349 4 M HA 0.149 4.653 4.480 0.040 0.000 0.266 4 M C 2.175 178.626 176.300 0.252 0.000 1.076 4 M CA 0.646 56.046 55.300 0.167 0.000 1.126 4 M CB -0.027 32.656 32.600 0.138 0.000 1.392 4 M HN 0.280 nan 8.290 nan 0.000 0.440 5 Y N 1.183 121.530 120.300 0.077 0.000 2.243 5 Y HA -0.141 4.431 4.550 0.037 0.000 0.293 5 Y C 2.295 178.278 175.900 0.138 0.000 1.124 5 Y CA 1.348 59.495 58.100 0.078 0.000 1.159 5 Y CB -0.235 38.231 38.460 0.011 0.000 1.008 5 Y HN 0.150 nan 8.280 nan 0.000 0.527 6 Q N 0.493 120.288 119.800 -0.008 0.000 2.079 6 Q HA -0.160 4.203 4.340 0.040 0.000 0.200 6 Q C 2.420 178.398 176.000 -0.037 0.000 0.974 6 Q CA 1.576 57.303 55.803 -0.126 0.000 0.840 6 Q CB -0.605 28.102 28.738 -0.052 0.000 0.898 6 Q HN 0.484 nan 8.270 nan 0.000 0.430 7 R N -0.163 120.369 120.500 0.053 0.000 2.081 7 R HA -0.125 4.239 4.340 0.040 0.000 0.235 7 R C 2.161 178.519 176.300 0.096 0.000 1.131 7 R CA 1.093 57.228 56.100 0.059 0.000 0.960 7 R CB -0.348 30.010 30.300 0.096 0.000 0.856 7 R HN 0.252 nan 8.270 nan 0.000 0.436 8 F N 1.263 121.252 119.950 0.066 0.000 2.216 8 F HA -0.149 4.399 4.527 0.035 0.000 0.300 8 F C 1.700 177.543 175.800 0.071 0.000 1.085 8 F CA 1.226 59.329 58.000 0.173 0.000 1.326 8 F CB -0.081 39.058 39.000 0.232 0.000 1.027 8 F HN -0.017 nan 8.300 nan 0.000 0.497 9 L N 0.072 121.349 121.223 0.089 0.000 1.988 9 L HA -0.192 4.172 4.340 0.040 0.000 0.207 9 L C 2.755 179.542 176.870 -0.138 0.000 1.071 9 L CA 1.769 56.569 54.840 -0.067 0.000 0.744 9 L CB -0.813 41.141 42.059 -0.174 0.000 0.893 9 L HN 0.075 nan 8.230 nan 0.000 0.433 10 R N 0.081 120.506 120.500 -0.126 0.000 2.103 10 R HA -0.224 4.140 4.340 0.040 0.000 0.242 10 R C 2.228 178.406 176.300 -0.203 0.000 1.142 10 R CA 1.818 57.838 56.100 -0.133 0.000 0.960 10 R CB -0.063 30.173 30.300 -0.107 0.000 0.858 10 R HN 0.472 nan 8.270 nan 0.000 0.439 11 Q N -1.837 117.745 119.800 -0.363 0.000 2.269 11 Q HA -0.048 4.316 4.340 0.040 0.000 0.201 11 Q C 0.899 176.197 176.000 -1.169 0.000 0.946 11 Q CA 0.757 56.123 55.803 -0.728 0.000 0.877 11 Q CB 0.509 28.694 28.738 -0.921 0.000 0.963 11 Q HN 0.590 nan 8.270 nan 0.000 0.472 12 H N -1.458 117.246 119.070 -0.611 0.000 3.233 12 H HA 0.267 4.850 4.556 0.044 0.000 0.263 12 H C -0.335 174.783 175.328 -0.351 0.000 1.168 12 H CA 0.142 55.764 56.048 -0.711 0.000 1.159 12 H CB 1.246 30.416 29.762 -0.986 0.000 1.593 12 H HN -0.088 nan 8.280 nan 0.000 0.580 13 V N 1.001 120.873 119.914 -0.071 0.000 2.555 13 V HA 0.323 4.467 4.120 0.040 0.000 0.302 13 V C -0.352 175.885 176.094 0.238 0.000 1.038 13 V CA -0.666 61.688 62.300 0.088 0.000 0.887 13 V CB 2.740 34.598 31.823 0.059 0.000 0.991 13 V HN 0.402 nan 8.190 nan 0.000 0.434 14 H N 4.950 124.111 119.070 0.152 0.000 3.006 14 H HA 0.224 4.802 4.556 0.038 0.000 0.304 14 H C -2.516 172.954 175.328 0.237 0.000 1.403 14 H CA -1.134 55.023 56.048 0.183 0.000 1.615 14 H CB 2.736 32.638 29.762 0.233 0.000 1.935 14 H HN 0.467 nan 8.280 nan 0.000 0.626 15 P HA -0.114 nan 4.420 nan 0.000 0.219 15 P C 1.447 178.765 177.300 0.029 0.000 1.154 15 P CA 0.677 63.861 63.100 0.140 0.000 0.826 15 P CB 0.319 32.097 31.700 0.130 0.000 0.795 16 E N 0.039 120.233 120.200 -0.009 0.000 2.153 16 E HA -0.137 4.237 4.350 0.040 0.000 0.194 16 E C 0.680 177.146 176.600 -0.223 0.000 0.988 16 E CA 1.147 57.499 56.400 -0.079 0.000 0.811 16 E CB -0.397 29.298 29.700 -0.009 0.000 0.746 16 E HN 0.221 nan 8.360 nan 0.000 0.466 17 E N 0.300 120.205 120.200 -0.490 0.000 2.504 17 E HA 0.265 4.639 4.350 0.040 0.000 0.253 17 E C 0.116 176.343 176.600 -0.623 0.000 1.151 17 E CA 0.247 56.316 56.400 -0.552 0.000 0.972 17 E CB 1.421 30.675 29.700 -0.744 0.000 1.247 17 E HN 0.120 nan 8.360 nan 0.000 0.519 18 T N -2.352 111.740 114.554 -0.771 0.000 3.328 18 T HA 0.346 4.720 4.350 0.040 0.000 0.305 18 T C 1.144 175.216 174.700 -1.047 0.000 0.939 18 T CA 0.041 61.591 62.100 -0.916 0.000 0.950 18 T CB -0.106 68.503 68.868 -0.431 0.000 1.182 18 T HN 0.569 nan 8.240 nan 0.000 0.545 19 G N 2.540 110.563 108.800 -1.296 0.000 2.674 19 G HA2 -0.015 3.969 3.960 0.040 0.000 0.375 19 G HA3 -0.015 3.969 3.960 0.040 0.000 0.375 19 G C 1.204 175.698 174.900 -0.677 0.000 1.175 19 G CA 1.873 46.028 45.100 -1.575 0.000 0.925 19 G HN 1.889 nan 8.290 nan 0.000 0.606 20 G N -2.210 106.327 108.800 -0.438 0.000 2.136 20 G HA2 0.216 4.200 3.960 0.040 0.000 0.242 20 G HA3 0.216 4.200 3.960 0.040 0.000 0.242 20 G C 0.496 175.359 174.900 -0.063 0.000 0.989 20 G CA 1.627 46.632 45.100 -0.160 0.000 0.682 20 G HN 2.628 nan 8.290 nan 0.000 0.522 21 S N -1.582 114.114 115.700 -0.007 0.000 2.588 21 S HA 0.655 5.149 4.470 0.040 0.000 0.275 21 S C 0.518 175.185 174.600 0.111 0.000 1.130 21 S CA 0.265 58.493 58.200 0.047 0.000 0.855 21 S CB 1.914 65.129 63.200 0.025 0.000 1.116 21 S HN -0.123 nan 8.310 nan 0.000 0.472 22 D N 1.256 121.707 120.400 0.084 0.000 2.117 22 D HA -0.098 4.566 4.640 0.040 0.000 0.197 22 D C 1.847 178.202 176.300 0.092 0.000 0.987 22 D CA 1.432 55.489 54.000 0.095 0.000 0.829 22 D CB -0.349 40.492 40.800 0.069 0.000 0.961 22 D HN 0.595 nan 8.370 nan 0.000 0.460 23 R N 0.172 120.715 120.500 0.072 0.000 2.105 23 R HA -0.210 4.154 4.340 0.040 0.000 0.239 23 R C 2.244 178.572 176.300 0.047 0.000 1.135 23 R CA 1.249 57.378 56.100 0.048 0.000 0.967 23 R CB -1.133 29.190 30.300 0.038 0.000 0.861 23 R HN 0.354 nan 8.270 nan 0.000 0.442 24 Y N -0.572 119.698 120.300 -0.050 0.000 2.200 24 Y HA -0.172 4.402 4.550 0.039 0.000 0.290 24 Y C 2.132 177.959 175.900 -0.122 0.000 1.137 24 Y CA 1.726 59.772 58.100 -0.089 0.000 1.163 24 Y CB -0.620 37.785 38.460 -0.092 0.000 0.988 24 Y HN 0.145 nan 8.280 nan 0.000 0.518 25 c N 1.026 119.627 118.600 0.001 0.000 2.425 25 c HA -0.160 4.434 4.570 0.040 0.000 0.277 25 c C 2.517 176.473 174.090 -0.223 0.000 1.280 25 c CA 1.385 57.641 56.329 -0.122 0.000 1.744 25 c CB -1.282 41.265 42.510 0.061 0.000 1.989 25 c HN 0.637 nan 8.230 nan 0.000 0.491 26 N N 0.764 119.422 118.700 -0.071 0.000 2.142 26 N HA -0.058 4.706 4.740 0.040 0.000 0.186 26 N C 1.497 176.933 175.510 -0.124 0.000 1.023 26 N CA 0.996 54.033 53.050 -0.022 0.000 0.852 26 N CB -0.433 38.075 38.487 0.035 0.000 0.998 26 N HN 0.259 nan 8.380 nan 0.000 0.424 27 L N 0.773 121.884 121.223 -0.187 0.000 1.993 27 L HA 0.036 4.400 4.340 0.040 0.000 0.206 27 L C 2.158 178.829 176.870 -0.331 0.000 1.074 27 L CA 1.353 56.060 54.840 -0.222 0.000 0.746 27 L CB -1.067 40.866 42.059 -0.211 0.000 0.896 27 L HN 0.089 nan 8.230 nan 0.000 0.435 28 M N -1.343 117.916 119.600 -0.568 0.000 2.082 28 M HA -0.241 4.263 4.480 0.040 0.000 0.258 28 M C 2.169 178.242 176.300 -0.379 0.000 1.069 28 M CA 1.613 56.495 55.300 -0.697 0.000 1.102 28 M CB -1.034 30.695 32.600 -1.452 0.000 1.336 28 M HN 0.204 nan 8.290 nan 0.000 0.404 29 M N -0.651 118.762 119.600 -0.311 0.000 2.260 29 M HA -0.218 4.286 4.480 0.040 0.000 0.261 29 M C 2.009 178.203 176.300 -0.176 0.000 1.066 29 M CA 1.572 56.732 55.300 -0.233 0.000 1.082 29 M CB -1.212 31.055 32.600 -0.555 0.000 1.388 29 M HN 0.457 nan 8.290 nan 0.000 0.419 30 Q N -0.551 119.145 119.800 -0.174 0.000 2.297 30 Q HA -0.077 4.287 4.340 0.040 0.000 0.203 30 Q C 2.123 178.042 176.000 -0.134 0.000 0.931 30 Q CA 0.491 56.217 55.803 -0.129 0.000 0.885 30 Q CB 0.276 28.950 28.738 -0.105 0.000 0.991 30 Q HN 0.445 nan 8.270 nan 0.000 0.498 31 R N -0.160 120.240 120.500 -0.167 0.000 2.115 31 R HA 0.000 4.364 4.340 0.040 0.000 0.226 31 R C 1.209 177.421 176.300 -0.146 0.000 1.100 31 R CA 0.765 56.768 56.100 -0.162 0.000 0.980 31 R CB 0.258 30.432 30.300 -0.210 0.000 0.875 31 R HN -0.030 nan 8.270 nan 0.000 0.445 32 R N 1.042 121.457 120.500 -0.141 0.000 2.363 32 R HA 0.060 4.424 4.340 0.040 0.000 0.236 32 R C -0.068 176.170 176.300 -0.103 0.000 0.966 32 R CA 0.040 56.075 56.100 -0.107 0.000 1.100 32 R CB -0.015 30.260 30.300 -0.042 0.000 1.125 32 R HN 0.080 nan 8.270 nan 0.000 0.514 33 K N -0.890 119.447 120.400 -0.105 0.000 3.069 33 K HA -0.178 4.166 4.320 0.040 0.000 0.267 33 K C 0.443 176.991 176.600 -0.087 0.000 1.082 33 K CA 0.798 57.024 56.287 -0.101 0.000 0.782 33 K CB -1.669 30.779 32.500 -0.087 0.000 1.230 33 K HN 0.218 nan 8.250 nan 0.000 0.488 34 M N -0.757 118.790 119.600 -0.088 0.000 2.453 34 M HA 0.046 4.550 4.480 0.040 0.000 0.239 34 M C 0.939 177.237 176.300 -0.004 0.000 1.151 34 M CA 0.904 56.170 55.300 -0.057 0.000 0.989 34 M CB 0.477 33.011 32.600 -0.111 0.000 1.548 34 M HN 0.295 nan 8.290 nan 0.000 0.479 35 T N -3.508 111.030 114.554 -0.027 0.000 3.275 35 T HA 0.184 4.558 4.350 0.040 0.000 0.298 35 T C 1.085 175.748 174.700 -0.061 0.000 0.988 35 T CA -0.298 61.807 62.100 0.010 0.000 0.936 35 T CB 0.093 68.977 68.868 0.026 0.000 1.159 35 T HN 0.071 nan 8.240 nan 0.000 0.519 36 L N 0.846 121.972 121.223 -0.162 0.000 2.013 36 L HA 0.016 4.380 4.340 0.040 0.000 0.212 36 L C 1.542 178.117 176.870 -0.492 0.000 1.073 36 L CA 2.074 56.650 54.840 -0.439 0.000 0.753 36 L CB -0.598 41.014 42.059 -0.745 0.000 0.890 36 L HN 0.565 nan 8.230 nan 0.000 0.432 37 Y N -4.956 115.379 120.300 0.059 0.000 2.441 37 Y HA 0.321 4.895 4.550 0.039 0.000 0.266 37 Y C 1.010 177.000 175.900 0.149 0.000 1.093 37 Y CA -0.548 57.599 58.100 0.079 0.000 1.246 37 Y CB 0.284 38.783 38.460 0.065 0.000 1.262 37 Y HN 0.040 nan 8.280 nan 0.000 0.518 38 H N -1.010 118.164 119.070 0.175 0.000 3.016 38 H HA 0.383 4.963 4.556 0.039 0.000 0.362 38 H C -1.407 173.981 175.328 0.100 0.000 1.233 38 H CA -1.051 55.066 56.048 0.116 0.000 1.124 38 H CB 2.354 32.185 29.762 0.115 0.000 1.850 38 H HN 0.004 nan 8.280 nan 0.000 0.549 39 c N 3.868 122.414 118.600 -0.089 0.000 2.289 39 c HA 0.141 4.735 4.570 0.040 0.000 0.340 39 c C 0.752 174.937 174.090 0.159 0.000 1.152 39 c CA -0.473 55.882 56.329 0.042 0.000 1.650 39 c CB -1.296 41.157 42.510 -0.094 0.000 2.203 39 c HN 0.538 nan 8.230 nan 0.000 0.511 40 K N 2.606 123.151 120.400 0.242 0.000 2.511 40 K HA -0.064 4.280 4.320 0.040 0.000 0.280 40 K C 1.451 178.213 176.600 0.270 0.000 1.008 40 K CA 0.149 56.574 56.287 0.230 0.000 1.050 40 K CB 0.472 33.050 32.500 0.129 0.000 0.889 40 K HN 0.629 nan 8.250 nan 0.000 0.484 41 R N 3.560 124.198 120.500 0.231 0.000 2.082 41 R HA -0.040 4.324 4.340 0.040 0.000 0.234 41 R C -0.152 176.338 176.300 0.317 0.000 1.136 41 R CA 1.808 58.042 56.100 0.223 0.000 0.935 41 R CB -0.112 30.308 30.300 0.200 0.000 0.842 41 R HN 0.600 nan 8.270 nan 0.000 0.430 42 F N -0.602 119.421 119.950 0.122 0.000 2.588 42 F HA 0.487 5.036 4.527 0.036 0.000 0.310 42 F C -1.451 174.353 175.800 0.007 0.000 1.082 42 F CA -1.026 57.030 58.000 0.094 0.000 0.929 42 F CB 1.892 40.934 39.000 0.070 0.000 1.254 42 F HN 0.075 nan 8.300 nan 0.000 0.455 43 N N 1.259 119.835 118.700 -0.208 0.000 2.516 43 N HA 0.378 5.142 4.740 0.040 0.000 0.268 43 N C -1.937 173.299 175.510 -0.456 0.000 1.096 43 N CA -0.379 52.496 53.050 -0.292 0.000 0.954 43 N CB 2.112 40.332 38.487 -0.445 0.000 1.676 43 N HN 0.487 nan 8.380 nan 0.000 0.490 44 T N 2.476 116.735 114.554 -0.493 0.000 2.794 44 T HA 0.516 4.890 4.350 0.040 0.000 0.280 44 T C -0.887 173.500 174.700 -0.520 0.000 0.987 44 T CA -0.102 61.731 62.100 -0.446 0.000 0.993 44 T CB 0.254 68.803 68.868 -0.531 0.000 0.939 44 T HN 0.230 nan 8.240 nan 0.000 0.449 45 F N 2.299 122.128 119.950 -0.203 0.000 2.444 45 F HA 0.548 5.098 4.527 0.038 0.000 0.342 45 F C 0.222 175.780 175.800 -0.402 0.000 1.121 45 F CA -1.176 56.685 58.000 -0.231 0.000 0.997 45 F CB 0.961 39.924 39.000 -0.062 0.000 1.130 45 F HN 0.369 nan 8.300 nan 0.000 0.454 46 I N 4.248 124.746 120.570 -0.120 0.000 2.353 46 I HA 0.215 4.409 4.170 0.040 0.000 0.293 46 I C -0.269 175.745 176.117 -0.171 0.000 0.992 46 I CA -0.606 60.621 61.300 -0.122 0.000 1.268 46 I CB 0.868 38.907 38.000 0.065 0.000 1.387 46 I HN 0.454 nan 8.210 nan 0.000 0.478 47 H N 6.183 125.328 119.070 0.126 0.000 2.482 47 H HA 0.456 5.037 4.556 0.041 0.000 0.231 47 H C -0.677 174.691 175.328 0.067 0.000 1.612 47 H CA -0.242 55.848 56.048 0.069 0.000 1.279 47 H CB 0.028 29.783 29.762 -0.013 0.000 1.562 47 H HN 0.542 nan 8.280 nan 0.000 0.553 48 E N 0.809 121.104 120.200 0.160 0.000 2.390 48 E HA 0.152 4.526 4.350 0.040 0.000 0.277 48 E C -0.666 176.018 176.600 0.141 0.000 0.939 48 E CA -0.860 55.624 56.400 0.139 0.000 0.769 48 E CB 2.284 32.065 29.700 0.134 0.000 1.251 48 E HN 0.275 nan 8.360 nan 0.000 0.450 49 D N 1.405 121.888 120.400 0.138 0.000 2.472 49 D HA 0.033 4.697 4.640 0.040 0.000 0.237 49 D C 1.505 177.896 176.300 0.152 0.000 1.141 49 D CA 0.315 54.404 54.000 0.149 0.000 0.875 49 D CB 1.113 42.018 40.800 0.174 0.000 1.192 49 D HN 0.423 nan 8.370 nan 0.000 0.450 50 I N 1.091 121.724 120.570 0.104 0.000 2.185 50 I HA -0.290 3.904 4.170 0.040 0.000 0.246 50 I C 2.000 178.115 176.117 -0.004 0.000 1.088 50 I CA 1.420 62.737 61.300 0.028 0.000 1.347 50 I CB -0.091 37.850 38.000 -0.097 0.000 1.041 50 I HN 0.583 nan 8.210 nan 0.000 0.415 51 W N 0.554 121.919 121.300 0.108 0.000 2.465 51 W HA -0.141 4.527 4.660 0.013 0.000 0.268 51 W C 2.363 178.924 176.519 0.070 0.000 1.242 51 W CA 0.341 57.735 57.345 0.081 0.000 1.248 51 W CB -0.280 29.217 29.460 0.060 0.000 1.118 51 W HN 0.133 nan 8.180 nan 0.000 0.587 52 N N -0.094 118.775 118.700 0.281 0.000 2.300 52 N HA -0.087 4.677 4.740 0.040 0.000 0.179 52 N C 1.558 177.166 175.510 0.163 0.000 1.016 52 N CA 1.113 54.283 53.050 0.199 0.000 0.876 52 N CB -0.323 38.261 38.487 0.162 0.000 0.979 52 N HN 0.078 nan 8.380 nan 0.000 0.432 53 I N 0.309 120.977 120.570 0.163 0.000 2.500 53 I HA -0.054 4.140 4.170 0.040 0.000 0.252 53 I C 1.999 178.173 176.117 0.095 0.000 1.142 53 I CA 0.697 62.093 61.300 0.160 0.000 1.451 53 I CB -0.738 37.413 38.000 0.251 0.000 1.093 53 I HN 0.058 nan 8.210 nan 0.000 0.430 54 R N 0.669 121.217 120.500 0.079 0.000 2.090 54 R HA -0.065 4.299 4.340 0.040 0.000 0.228 54 R C 2.471 178.799 176.300 0.047 0.000 1.110 54 R CA 1.286 57.394 56.100 0.014 0.000 0.973 54 R CB -0.241 30.038 30.300 -0.034 0.000 0.869 54 R HN 0.205 nan 8.270 nan 0.000 0.440 55 S N 0.557 116.332 115.700 0.125 0.000 2.469 55 S HA -0.059 4.435 4.470 0.040 0.000 0.238 55 S C 1.737 176.349 174.600 0.020 0.000 0.998 55 S CA 0.759 59.014 58.200 0.091 0.000 0.957 55 S CB -0.118 63.156 63.200 0.123 0.000 0.764 55 S HN 0.224 nan 8.310 nan 0.000 0.514 56 I N 0.478 121.054 120.570 0.010 0.000 2.439 56 I HA -0.140 4.054 4.170 0.040 0.000 0.251 56 I C 2.206 178.240 176.117 -0.138 0.000 1.139 56 I CA 0.532 61.826 61.300 -0.010 0.000 1.438 56 I CB -0.330 37.691 38.000 0.035 0.000 1.085 56 I HN 0.374 nan 8.210 nan 0.000 0.427 57 c N 0.048 118.506 118.600 -0.235 0.000 2.409 57 c HA -0.130 4.464 4.570 0.040 0.000 0.284 57 c C 2.883 176.572 174.090 -0.668 0.000 1.354 57 c CA 1.016 57.011 56.329 -0.557 0.000 1.787 57 c CB -1.159 41.154 42.510 -0.327 0.000 1.900 57 c HN 0.449 nan 8.230 nan 0.000 0.520 58 S N 0.056 115.577 115.700 -0.299 0.000 2.528 58 S HA -0.023 4.471 4.470 0.040 0.000 0.219 58 S C 1.096 175.643 174.600 -0.088 0.000 0.985 58 S CA 0.573 58.672 58.200 -0.170 0.000 0.914 58 S CB -0.255 62.903 63.200 -0.070 0.000 0.776 58 S HN 0.871 nan 8.310 nan 0.000 0.526 59 T N 0.662 115.183 114.554 -0.055 0.000 2.734 59 T HA 0.171 4.545 4.350 0.040 0.000 0.314 59 T C 0.629 175.424 174.700 0.159 0.000 1.057 59 T CA -0.270 61.869 62.100 0.064 0.000 1.047 59 T CB 0.198 69.124 68.868 0.096 0.000 0.991 59 T HN 0.088 nan 8.240 nan 0.000 0.540 60 T N 0.642 115.266 114.554 0.116 0.000 2.716 60 T HA 0.071 4.445 4.350 0.040 0.000 0.335 60 T C 0.250 175.031 174.700 0.135 0.000 1.081 60 T CA -0.113 62.048 62.100 0.102 0.000 1.073 60 T CB -0.527 68.368 68.868 0.046 0.000 0.993 60 T HN 0.714 nan 8.240 nan 0.000 0.547 61 N N 0.822 119.549 118.700 0.044 0.000 2.498 61 N HA 0.606 5.370 4.740 0.040 0.000 0.287 61 N C -0.443 174.987 175.510 -0.133 0.000 1.097 61 N CA -0.549 52.435 53.050 -0.111 0.000 0.973 61 N CB 0.833 39.283 38.487 -0.062 0.000 1.153 61 N HN 0.645 nan 8.380 nan 0.000 0.472 62 I N -2.416 118.025 120.570 -0.216 0.000 2.994 62 I HA 0.423 4.617 4.170 0.040 0.000 0.306 62 I C -0.697 175.336 176.117 -0.140 0.000 1.195 62 I CA -1.129 60.088 61.300 -0.138 0.000 1.001 62 I CB 1.973 39.907 38.000 -0.110 0.000 1.244 62 I HN 0.332 nan 8.210 nan 0.000 0.437 63 Q N 1.877 121.622 119.800 -0.092 0.000 2.364 63 Q HA 0.291 4.655 4.340 0.040 0.000 0.267 63 Q C -0.842 175.114 176.000 -0.074 0.000 0.999 63 Q CA -0.352 55.405 55.803 -0.077 0.000 0.886 63 Q CB 0.963 29.669 28.738 -0.053 0.000 1.243 63 Q HN 0.811 nan 8.270 nan 0.000 0.415 64 c N 2.942 121.503 118.600 -0.065 0.000 2.396 64 c HA 0.159 4.753 4.570 0.040 0.000 0.359 64 c C 1.696 175.769 174.090 -0.029 0.000 1.307 64 c CA -0.597 55.706 56.329 -0.044 0.000 2.392 64 c CB 0.461 42.948 42.510 -0.039 0.000 2.245 64 c HN 0.945 nan 8.230 nan 0.000 0.615 65 K N 1.178 121.574 120.400 -0.007 0.000 2.209 65 K HA -0.141 4.203 4.320 0.040 0.000 0.204 65 K C 1.513 178.105 176.600 -0.013 0.000 1.048 65 K CA 1.702 57.987 56.287 -0.004 0.000 0.940 65 K CB -0.108 32.403 32.500 0.019 0.000 0.729 65 K HN 0.722 nan 8.250 nan 0.000 0.451 66 N N -0.837 117.849 118.700 -0.023 0.000 2.463 66 N HA -0.016 4.748 4.740 0.040 0.000 0.181 66 N C 1.119 176.610 175.510 -0.033 0.000 1.078 66 N CA 1.164 54.195 53.050 -0.033 0.000 0.902 66 N CB 0.475 38.931 38.487 -0.053 0.000 0.970 66 N HN 0.224 nan 8.380 nan 0.000 0.451 67 G N -0.507 108.272 108.800 -0.034 0.000 2.259 67 G HA2 -0.264 3.720 3.960 0.040 0.000 0.217 67 G HA3 -0.264 3.720 3.960 0.040 0.000 0.217 67 G C 0.006 174.882 174.900 -0.039 0.000 1.001 67 G CA -0.006 45.074 45.100 -0.033 0.000 0.627 67 G HN 0.426 nan 8.290 nan 0.000 0.501 68 K N 0.085 120.458 120.400 -0.045 0.000 2.187 68 K HA 0.503 4.847 4.320 0.040 0.000 0.247 68 K C 1.046 177.611 176.600 -0.058 0.000 1.019 68 K CA 0.159 56.417 56.287 -0.048 0.000 0.893 68 K CB 0.166 32.636 32.500 -0.051 0.000 1.025 68 K HN 0.109 nan 8.250 nan 0.000 0.500 69 M N 2.495 122.058 119.600 -0.061 0.000 2.685 69 M HA 0.029 4.533 4.480 0.040 0.000 0.355 69 M C 0.120 176.352 176.300 -0.113 0.000 1.197 69 M CA 0.080 55.329 55.300 -0.084 0.000 0.947 69 M CB -0.176 32.387 32.600 -0.063 0.000 1.346 69 M HN 0.497 nan 8.290 nan 0.000 0.516 70 N N -0.110 118.531 118.700 -0.098 0.000 2.378 70 N HA 0.073 4.837 4.740 0.040 0.000 0.243 70 N C -0.360 175.046 175.510 -0.173 0.000 1.137 70 N CA -0.169 52.834 53.050 -0.077 0.000 0.862 70 N CB -0.236 38.250 38.487 -0.003 0.000 1.116 70 N HN 0.135 nan 8.380 nan 0.000 0.499 71 c N 0.998 119.390 118.600 -0.348 0.000 2.366 71 c HA 0.525 5.119 4.570 0.040 0.000 0.345 71 c C -0.071 173.571 174.090 -0.748 0.000 1.209 71 c CA -0.418 55.699 56.329 -0.354 0.000 2.050 71 c CB 0.551 42.954 42.510 -0.177 0.000 2.359 71 c HN 0.518 nan 8.230 nan 0.000 0.527 72 H N 0.761 119.797 119.070 -0.056 0.000 2.928 72 H HA 0.538 5.115 4.556 0.035 0.000 0.371 72 H C -1.107 174.184 175.328 -0.062 0.000 1.186 72 H CA -0.457 55.561 56.048 -0.050 0.000 1.134 72 H CB 2.022 31.759 29.762 -0.042 0.000 1.824 72 H HN 0.752 nan 8.280 nan 0.000 0.554 73 E N 0.133 120.368 120.200 0.058 0.000 2.343 73 E HA 0.711 5.085 4.350 0.040 0.000 0.270 73 E C -0.672 175.949 176.600 0.036 0.000 0.895 73 E CA -1.288 55.119 56.400 0.013 0.000 0.767 73 E CB 2.678 32.370 29.700 -0.014 0.000 1.248 73 E HN 0.776 nan 8.360 nan 0.000 0.440 74 G N 0.283 109.100 108.800 0.028 0.000 2.742 74 G HA2 0.443 4.427 3.960 0.040 0.000 0.296 74 G HA3 0.443 4.427 3.960 0.040 0.000 0.296 74 G C -1.420 173.509 174.900 0.048 0.000 1.436 74 G CA -0.866 44.260 45.100 0.044 0.000 0.928 74 G HN 0.403 nan 8.290 nan 0.000 0.520 75 V N 1.899 121.843 119.914 0.050 0.000 2.353 75 V HA 0.526 4.670 4.120 0.040 0.000 0.264 75 V C 0.573 176.708 176.094 0.068 0.000 1.049 75 V CA -0.308 62.026 62.300 0.056 0.000 0.896 75 V CB 0.359 32.209 31.823 0.046 0.000 1.025 75 V HN 0.916 nan 8.190 nan 0.000 0.475 76 V N 2.492 122.456 119.914 0.083 0.000 3.102 76 V HA 0.656 4.800 4.120 0.040 0.000 0.312 76 V C -0.403 175.750 176.094 0.099 0.000 1.135 76 V CA -1.443 60.914 62.300 0.094 0.000 1.022 76 V CB 2.127 34.017 31.823 0.111 0.000 1.056 76 V HN 0.625 nan 8.190 nan 0.000 0.436 77 K N 1.456 121.919 120.400 0.105 0.000 2.297 77 K HA 0.678 5.022 4.320 0.040 0.000 0.286 77 K C -0.454 176.222 176.600 0.127 0.000 1.053 77 K CA -0.230 56.131 56.287 0.124 0.000 0.940 77 K CB 1.500 34.083 32.500 0.138 0.000 1.019 77 K HN 0.911 nan 8.250 nan 0.000 0.475 78 V N -0.884 119.109 119.914 0.131 0.000 3.182 78 V HA 0.618 4.762 4.120 0.040 0.000 0.308 78 V C -0.730 175.448 176.094 0.141 0.000 1.240 78 V CA -0.789 61.545 62.300 0.057 0.000 1.063 78 V CB 2.279 34.151 31.823 0.082 0.000 1.076 78 V HN 0.624 nan 8.190 nan 0.000 0.446 79 T N 1.564 116.197 114.554 0.132 0.000 2.965 79 T HA 0.429 4.803 4.350 0.040 0.000 0.306 79 T C -1.406 173.370 174.700 0.126 0.000 0.991 79 T CA -0.266 61.948 62.100 0.191 0.000 1.001 79 T CB 0.823 69.886 68.868 0.325 0.000 0.984 79 T HN 0.847 nan 8.240 nan 0.000 0.446 80 D N 2.062 122.484 120.400 0.038 0.000 2.277 80 D HA 0.296 4.960 4.640 0.040 0.000 0.249 80 D C -0.310 175.834 176.300 -0.260 0.000 1.134 80 D CA -0.189 53.710 54.000 -0.169 0.000 0.863 80 D CB 1.147 41.925 40.800 -0.037 0.000 1.143 80 D HN 0.483 nan 8.370 nan 0.000 0.458 81 c N 3.376 121.722 118.600 -0.423 0.000 2.251 81 c HA 0.377 4.971 4.570 0.040 0.000 0.323 81 c C 0.703 174.647 174.090 -0.243 0.000 1.241 81 c CA -0.866 55.339 56.329 -0.207 0.000 1.601 81 c CB -0.238 42.168 42.510 -0.174 0.000 2.251 81 c HN 0.426 nan 8.230 nan 0.000 0.488 82 R N 2.402 122.870 120.500 -0.053 0.000 2.255 82 R HA 0.298 4.662 4.340 0.040 0.000 0.326 82 R C -0.402 175.916 176.300 0.031 0.000 0.986 82 R CA -0.303 55.822 56.100 0.042 0.000 0.847 82 R CB 0.546 30.914 30.300 0.113 0.000 1.111 82 R HN 0.768 nan 8.270 nan 0.000 0.452 83 D N 2.240 122.577 120.400 -0.104 0.000 2.455 83 D HA -0.067 4.597 4.640 0.040 0.000 0.241 83 D C 1.070 177.221 176.300 -0.248 0.000 1.138 83 D CA 0.427 54.112 54.000 -0.526 0.000 0.877 83 D CB 1.507 42.071 40.800 -0.393 0.000 1.187 83 D HN 0.640 nan 8.370 nan 0.000 0.451 84 T N 0.691 115.076 114.554 -0.281 0.000 3.035 84 T HA 0.226 4.600 4.350 0.040 0.000 0.259 84 T C 1.636 176.267 174.700 -0.115 0.000 1.078 84 T CA 0.623 62.639 62.100 -0.139 0.000 1.132 84 T CB -0.112 68.688 68.868 -0.114 0.000 0.900 84 T HN 0.753 nan 8.240 nan 0.000 0.480 85 G N 0.429 109.136 108.800 -0.156 0.000 2.195 85 G HA2 -0.321 3.663 3.960 0.040 0.000 0.246 85 G HA3 -0.321 3.663 3.960 0.040 0.000 0.246 85 G C 1.163 176.008 174.900 -0.092 0.000 0.984 85 G CA 0.612 45.646 45.100 -0.111 0.000 0.633 85 G HN 0.559 nan 8.290 nan 0.000 0.525 86 S N 0.319 115.963 115.700 -0.094 0.000 2.363 86 S HA 0.115 4.609 4.470 0.040 0.000 0.218 86 S C 1.621 176.182 174.600 -0.065 0.000 1.035 86 S CA 1.653 59.812 58.200 -0.068 0.000 1.043 86 S CB -0.252 62.910 63.200 -0.063 0.000 0.986 86 S HN 1.430 nan 8.310 nan 0.000 0.423 87 S N 0.838 116.491 115.700 -0.078 0.000 2.704 87 S HA 0.734 5.228 4.470 0.040 0.000 0.305 87 S C -0.407 174.142 174.600 -0.085 0.000 1.107 87 S CA -1.149 57.012 58.200 -0.066 0.000 0.993 87 S CB 1.571 64.741 63.200 -0.050 0.000 1.110 87 S HN 0.295 nan 8.310 nan 0.000 0.534 88 R N 0.119 120.579 120.500 -0.067 0.000 2.705 88 R HA 0.788 5.152 4.340 0.040 0.000 0.246 88 R C -0.014 176.255 176.300 -0.052 0.000 1.142 88 R CA -0.805 55.249 56.100 -0.077 0.000 1.114 88 R CB 0.372 30.640 30.300 -0.053 0.000 1.256 88 R HN 0.790 nan 8.270 nan 0.000 0.536 89 A N 1.685 124.479 122.820 -0.043 0.000 2.425 89 A HA 0.223 4.567 4.320 0.040 0.000 0.242 89 A C -1.516 176.063 177.584 -0.009 0.000 1.077 89 A CA -1.043 50.986 52.037 -0.014 0.000 0.781 89 A CB -0.273 18.734 19.000 0.012 0.000 1.020 89 A HN 0.701 nan 8.150 nan 0.000 0.494 90 P HA 0.039 nan 4.420 nan 0.000 0.253 90 P C -0.448 176.843 177.300 -0.014 0.000 1.260 90 P CA 0.207 63.293 63.100 -0.024 0.000 0.800 90 P CB 0.069 31.746 31.700 -0.039 0.000 1.162 91 N N 0.646 119.338 118.700 -0.013 0.000 3.229 91 N HA 0.115 4.879 4.740 0.040 0.000 0.275 91 N C -0.398 175.107 175.510 -0.008 0.000 1.225 91 N CA -0.138 52.906 53.050 -0.009 0.000 1.119 91 N CB -0.120 38.357 38.487 -0.016 0.000 1.392 91 N HN 0.105 nan 8.380 nan 0.000 0.520 92 c N 1.148 119.764 118.600 0.027 0.000 2.388 92 c HA 0.445 5.039 4.570 0.040 0.000 0.362 92 c C 0.870 174.990 174.090 0.051 0.000 1.266 92 c CA -0.915 55.428 56.329 0.023 0.000 2.028 92 c CB 0.446 43.062 42.510 0.176 0.000 2.440 92 c HN 0.370 nan 8.230 nan 0.000 0.547 93 R N 1.891 122.321 120.500 -0.116 0.000 2.562 93 R HA 0.620 4.984 4.340 0.040 0.000 0.298 93 R C -1.622 174.524 176.300 -0.256 0.000 0.961 93 R CA -0.461 55.604 56.100 -0.058 0.000 0.881 93 R CB 1.538 31.801 30.300 -0.061 0.000 1.159 93 R HN 0.671 nan 8.270 nan 0.000 0.450 94 Y N 0.306 120.592 120.300 -0.022 0.000 2.570 94 Y HA 0.449 5.023 4.550 0.041 0.000 0.345 94 Y C 0.012 175.906 175.900 -0.010 0.000 1.014 94 Y CA -1.100 56.987 58.100 -0.021 0.000 1.063 94 Y CB 1.760 40.202 38.460 -0.030 0.000 1.272 94 Y HN 0.361 nan 8.280 nan 0.000 0.477 95 R N 1.417 121.994 120.500 0.127 0.000 2.387 95 R HA 0.833 5.197 4.340 0.040 0.000 0.314 95 R C -1.456 174.898 176.300 0.090 0.000 0.958 95 R CA -0.522 55.628 56.100 0.083 0.000 0.846 95 R CB 0.921 31.252 30.300 0.051 0.000 1.147 95 R HN 0.756 nan 8.270 nan 0.000 0.447 96 A N 5.282 128.152 122.820 0.084 0.000 2.306 96 A HA 0.760 5.104 4.320 0.040 0.000 0.330 96 A C -0.747 176.874 177.584 0.061 0.000 1.146 96 A CA -0.736 51.348 52.037 0.077 0.000 0.827 96 A CB 0.718 19.780 19.000 0.103 0.000 1.178 96 A HN 0.699 nan 8.150 nan 0.000 0.490 97 I N 1.061 121.667 120.570 0.060 0.000 2.548 97 I HA 0.513 4.707 4.170 0.040 0.000 0.287 97 I C 0.094 176.254 176.117 0.071 0.000 1.103 97 I CA -0.423 60.917 61.300 0.068 0.000 1.049 97 I CB 1.674 39.730 38.000 0.093 0.000 1.232 97 I HN 0.707 nan 8.210 nan 0.000 0.429 98 A N 4.778 127.631 122.820 0.055 0.000 2.312 98 A HA 0.963 5.307 4.320 0.040 0.000 0.328 98 A C -0.130 177.490 177.584 0.060 0.000 1.158 98 A CA -0.317 51.752 52.037 0.054 0.000 0.821 98 A CB 1.305 20.315 19.000 0.016 0.000 1.170 98 A HN 0.912 nan 8.150 nan 0.000 0.490 99 S N -0.336 115.407 115.700 0.071 0.000 2.683 99 S HA 0.438 4.932 4.470 0.040 0.000 0.278 99 S C -0.841 173.806 174.600 0.077 0.000 1.059 99 S CA -0.612 57.628 58.200 0.068 0.000 0.847 99 S CB 0.706 63.951 63.200 0.076 0.000 1.078 99 S HN 0.786 nan 8.310 nan 0.000 0.456 100 T N 2.227 116.821 114.554 0.067 0.000 2.832 100 T HA 0.644 5.018 4.350 0.040 0.000 0.313 100 T C 0.067 174.809 174.700 0.070 0.000 1.035 100 T CA -0.538 61.604 62.100 0.070 0.000 0.950 100 T CB -0.192 68.709 68.868 0.056 0.000 0.984 100 T HN 0.764 nan 8.240 nan 0.000 0.486 101 R N 1.678 122.228 120.500 0.083 0.000 2.905 101 R HA 0.635 4.999 4.340 0.040 0.000 0.260 101 R C -0.393 175.953 176.300 0.077 0.000 1.086 101 R CA -1.338 54.810 56.100 0.079 0.000 0.978 101 R CB 1.298 31.652 30.300 0.091 0.000 1.215 101 R HN 0.279 nan 8.270 nan 0.000 0.480 102 R N 1.581 122.116 120.500 0.059 0.000 2.343 102 R HA 0.195 4.559 4.340 0.040 0.000 0.326 102 R C -0.353 175.967 176.300 0.032 0.000 1.055 102 R CA -0.361 55.763 56.100 0.040 0.000 0.961 102 R CB 0.279 30.593 30.300 0.024 0.000 0.978 102 R HN 0.553 nan 8.270 nan 0.000 0.443 103 V N 1.887 121.812 119.914 0.017 0.000 2.881 103 V HA 0.703 4.847 4.120 0.040 0.000 0.316 103 V C -0.541 175.453 176.094 -0.167 0.000 1.070 103 V CA -0.839 61.422 62.300 -0.065 0.000 0.976 103 V CB 2.093 33.924 31.823 0.014 0.000 1.038 103 V HN 0.416 nan 8.190 nan 0.000 0.446 104 V N 4.724 124.420 119.914 -0.363 0.000 2.443 104 V HA 0.545 4.689 4.120 0.040 0.000 0.293 104 V C -0.151 175.690 176.094 -0.421 0.000 1.021 104 V CA -0.252 61.876 62.300 -0.287 0.000 0.848 104 V CB 1.284 32.983 31.823 -0.206 0.000 0.998 104 V HN 0.982 nan 8.190 nan 0.000 0.424 105 I N 2.092 122.523 120.570 -0.230 0.000 2.797 105 I HA 1.026 5.220 4.170 0.040 0.000 0.307 105 I C -0.029 176.068 176.117 -0.032 0.000 1.033 105 I CA -0.909 60.287 61.300 -0.173 0.000 1.071 105 I CB 2.296 40.242 38.000 -0.090 0.000 1.255 105 I HN 0.547 nan 8.210 nan 0.000 0.445 106 A N 3.425 126.264 122.820 0.030 0.000 2.304 106 A HA 0.706 5.049 4.320 0.040 0.000 0.323 106 A C -0.731 176.866 177.584 0.022 0.000 1.195 106 A CA -0.430 51.655 52.037 0.080 0.000 0.826 106 A CB 0.741 19.839 19.000 0.164 0.000 1.184 106 A HN 0.848 nan 8.150 nan 0.000 0.496 107 c N 1.396 120.034 118.600 0.065 0.000 2.411 107 c HA 0.836 5.430 4.570 0.040 0.000 0.330 107 c C 0.296 174.377 174.090 -0.016 0.000 1.224 107 c CA -0.374 55.942 56.329 -0.022 0.000 1.770 107 c CB 0.863 43.342 42.510 -0.053 0.000 2.297 107 c HN 0.989 nan 8.230 nan 0.000 0.507 108 E N 0.083 120.242 120.200 -0.067 0.000 2.433 108 E HA 0.594 4.968 4.350 0.040 0.000 0.278 108 E C -0.149 176.405 176.600 -0.077 0.000 0.976 108 E CA 0.114 56.484 56.400 -0.050 0.000 0.793 108 E CB 2.302 31.982 29.700 -0.034 0.000 1.311 108 E HN 1.237 nan 8.360 nan 0.000 0.460 109 G N 1.737 110.504 108.800 -0.054 0.000 2.728 109 G HA2 -0.166 3.818 3.960 0.040 0.000 0.294 109 G HA3 -0.166 3.818 3.960 0.040 0.000 0.294 109 G C -1.019 173.847 174.900 -0.057 0.000 1.342 109 G CA -0.256 44.809 45.100 -0.057 0.000 0.866 109 G HN 0.533 nan 8.290 nan 0.000 0.534 110 N N 0.956 119.626 118.700 -0.050 0.000 2.629 110 N HA 0.517 5.281 4.740 0.040 0.000 0.277 110 N C -1.815 173.676 175.510 -0.032 0.000 1.188 110 N CA -0.758 52.269 53.050 -0.038 0.000 0.835 110 N CB 1.061 39.535 38.487 -0.023 0.000 1.420 110 N HN 0.756 nan 8.380 nan 0.000 0.542 111 P HA 0.163 nan 4.420 nan 0.000 0.269 111 P C -0.515 176.725 177.300 -0.100 0.000 1.215 111 P CA -0.166 62.905 63.100 -0.048 0.000 0.780 111 P CB 0.729 32.416 31.700 -0.021 0.000 0.898 112 Q N 0.375 120.113 119.800 -0.103 0.000 2.337 112 Q HA 0.302 4.666 4.340 0.040 0.000 0.270 112 Q C 0.106 175.964 176.000 -0.236 0.000 1.002 112 Q CA -0.015 55.701 55.803 -0.146 0.000 0.888 112 Q CB 1.224 29.883 28.738 -0.131 0.000 1.222 112 Q HN 0.453 nan 8.270 nan 0.000 0.400 113 V N -0.468 119.257 119.914 -0.314 0.000 3.049 113 V HA 0.627 4.771 4.120 0.040 0.000 0.309 113 V C -2.848 173.002 176.094 -0.405 0.000 1.148 113 V CA -2.893 59.087 62.300 -0.534 0.000 0.990 113 V CB 2.054 33.275 31.823 -1.002 0.000 1.039 113 V HN 0.507 nan 8.190 nan 0.000 0.430 114 P HA 0.375 nan 4.420 nan 0.000 0.282 114 P C 0.461 177.503 177.300 -0.431 0.000 1.262 114 P CA 0.019 62.810 63.100 -0.515 0.000 0.773 114 P CB 1.269 32.418 31.700 -0.918 0.000 0.879 115 V N 0.019 119.802 119.914 -0.217 0.000 3.556 115 V HA 0.395 4.539 4.120 0.040 0.000 0.287 115 V C 0.111 176.328 176.094 0.205 0.000 1.422 115 V CA 0.235 62.548 62.300 0.021 0.000 1.038 115 V CB -1.123 30.728 31.823 0.046 0.000 0.850 115 V HN 0.647 nan 8.190 nan 0.000 0.437 116 H N -0.709 118.377 119.070 0.026 0.000 3.094 116 H HA 0.511 5.091 4.556 0.039 0.000 0.335 116 H C -2.125 173.325 175.328 0.204 0.000 1.254 116 H CA -0.713 55.453 56.048 0.198 0.000 1.240 116 H CB 1.643 31.475 29.762 0.116 0.000 1.936 116 H HN 0.073 nan 8.280 nan 0.000 0.536 117 F N 4.579 124.159 119.950 -0.617 0.000 2.375 117 F HA 0.212 4.766 4.527 0.045 0.000 0.362 117 F C 0.645 175.935 175.800 -0.851 0.000 1.129 117 F CA -0.205 57.450 58.000 -0.575 0.000 1.154 117 F CB 0.747 39.307 39.000 -0.734 0.000 1.205 117 F HN 0.791 nan 8.300 nan 0.000 0.513 118 D N 2.909 122.900 120.400 -0.681 0.000 2.091 118 D HA 0.212 4.876 4.640 0.040 0.000 0.199 118 D C 0.809 176.996 176.300 -0.188 0.000 0.980 118 D CA 1.599 55.463 54.000 -0.226 0.000 0.831 118 D CB 0.169 40.927 40.800 -0.069 0.000 0.987 118 D HN 0.676 nan 8.370 nan 0.000 0.460 119 G N 0.000 108.530 108.800 -0.450 0.000 5.446 119 G HA2 0.000 3.984 3.960 0.040 0.000 0.244 119 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 119 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925