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 3jyw_1_2 DATA FIRST_RESID 8 DATA SEQUENCE ESINQKLALV IKSGKYTLGY KSTVKSLRQG KSKLIIIAAN TPVLRKSELE DATA SEQUENCE YYAMLSKTKV YYFQGGNNEL GTAVGKLFRV GVVSILEAGD SDILTTLA 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.639 176.600 0.064 0.000 1.382 8 E CA 0.000 56.423 56.400 0.038 0.000 0.976 8 E CB 0.000 29.714 29.700 0.023 0.000 0.812 9 S N 1.469 117.199 115.700 0.051 0.000 2.646 9 S HA 0.414 4.884 4.470 0.000 0.000 0.276 9 S C 1.340 175.931 174.600 -0.014 0.000 1.222 9 S CA -0.595 57.648 58.200 0.072 0.000 1.014 9 S CB 1.086 64.321 63.200 0.059 0.000 0.991 9 S HN 0.615 nan 8.310 nan 0.000 0.533 10 I N 2.100 122.587 120.570 -0.139 0.000 2.761 10 I HA -0.158 4.012 4.170 0.000 0.000 0.261 10 I C 1.748 177.779 176.117 -0.143 0.000 1.198 10 I CA 0.912 62.024 61.300 -0.312 0.000 1.482 10 I CB -0.083 37.388 38.000 -0.880 0.000 1.100 10 I HN 0.692 nan 8.210 nan 0.000 0.445 11 N N 0.453 119.172 118.700 0.031 0.000 2.309 11 N HA -0.254 4.486 4.740 0.000 0.000 0.182 11 N C 1.540 177.040 175.510 -0.017 0.000 1.018 11 N CA 1.285 54.363 53.050 0.046 0.000 0.876 11 N CB -0.666 37.953 38.487 0.219 0.000 0.972 11 N HN 0.480 nan 8.380 nan 0.000 0.434 12 Q N -0.161 119.630 119.800 -0.016 0.000 2.119 12 Q HA 0.077 4.417 4.340 0.000 0.000 0.201 12 Q C 1.198 177.170 176.000 -0.046 0.000 0.972 12 Q CA 0.927 56.715 55.803 -0.024 0.000 0.847 12 Q CB 0.075 28.805 28.738 -0.013 0.000 0.903 12 Q HN 0.305 nan 8.270 nan 0.000 0.433 13 K N 0.423 120.784 120.400 -0.066 0.000 2.400 13 K HA 0.077 4.397 4.320 0.000 0.000 0.194 13 K C 1.845 178.384 176.600 -0.101 0.000 1.033 13 K CA 0.289 56.532 56.287 -0.074 0.000 1.021 13 K CB 0.259 32.713 32.500 -0.078 0.000 0.808 13 K HN 0.232 nan 8.250 nan 0.000 0.505 14 L N 0.682 121.823 121.223 -0.137 0.000 2.141 14 L HA -0.088 4.252 4.340 0.000 0.000 0.209 14 L C 2.282 179.035 176.870 -0.195 0.000 1.094 14 L CA 0.909 55.630 54.840 -0.200 0.000 0.763 14 L CB -0.437 41.469 42.059 -0.255 0.000 0.908 14 L HN 0.066 nan 8.230 nan 0.000 0.437 15 A N -0.297 122.444 122.820 -0.132 0.000 2.067 15 A HA -0.100 4.220 4.320 0.000 0.000 0.219 15 A C 2.106 179.652 177.584 -0.064 0.000 1.158 15 A CA 1.125 53.104 52.037 -0.097 0.000 0.661 15 A CB -0.409 18.554 19.000 -0.062 0.000 0.801 15 A HN 0.423 nan 8.150 nan 0.000 0.452 16 L N -1.088 120.100 121.223 -0.058 0.000 2.375 16 L HA -0.005 4.335 4.340 0.000 0.000 0.215 16 L C 2.112 178.971 176.870 -0.019 0.000 1.108 16 L CA 0.176 54.998 54.840 -0.031 0.000 0.830 16 L CB -0.137 41.905 42.059 -0.028 0.000 0.959 16 L HN 0.180 nan 8.230 nan 0.000 0.457 17 V N 0.376 120.268 119.914 -0.037 0.000 2.548 17 V HA -0.214 3.906 4.120 0.000 0.000 0.249 17 V C 2.331 178.480 176.094 0.092 0.000 1.055 17 V CA 1.396 63.700 62.300 0.007 0.000 1.065 17 V CB -0.236 31.571 31.823 -0.027 0.000 0.681 17 V HN 0.330 nan 8.190 nan 0.000 0.462 18 I N -0.310 120.302 120.570 0.070 0.000 2.264 18 I HA -0.255 3.915 4.170 0.000 0.000 0.248 18 I C 2.406 178.599 176.117 0.126 0.000 1.111 18 I CA 1.423 62.835 61.300 0.188 0.000 1.382 18 I CB -0.330 37.734 38.000 0.107 0.000 1.060 18 I HN 0.279 nan 8.210 nan 0.000 0.418 19 K N 0.330 120.768 120.400 0.064 0.000 2.035 19 K HA 0.037 4.357 4.320 0.000 0.000 0.213 19 K C 2.289 178.910 176.600 0.035 0.000 1.027 19 K CA 1.204 57.515 56.287 0.041 0.000 0.950 19 K CB -0.879 31.635 32.500 0.023 0.000 0.790 19 K HN -0.074 nan 8.250 nan 0.000 0.448 20 S N -0.253 115.462 115.700 0.026 0.000 2.446 20 S HA 0.124 4.594 4.470 0.000 0.000 0.225 20 S C 1.065 175.678 174.600 0.022 0.000 1.016 20 S CA 0.606 58.817 58.200 0.019 0.000 0.943 20 S CB -0.446 62.761 63.200 0.012 0.000 0.786 20 S HN 0.389 nan 8.310 nan 0.000 0.508 21 G N 0.486 109.307 108.800 0.034 0.000 2.509 21 G HA2 0.597 4.557 3.960 0.000 0.000 0.269 21 G HA3 0.597 4.557 3.960 0.000 0.000 0.269 21 G C -1.187 173.747 174.900 0.056 0.000 1.416 21 G CA -0.534 44.590 45.100 0.039 0.000 1.052 21 G HN 0.361 nan 8.290 nan 0.000 0.542 22 K N -1.159 119.279 120.400 0.064 0.000 2.498 22 K HA 0.503 4.823 4.320 0.000 0.000 0.254 22 K C -1.360 175.309 176.600 0.115 0.000 0.933 22 K CA -0.620 55.698 56.287 0.050 0.000 0.806 22 K CB 2.170 34.658 32.500 -0.020 0.000 1.301 22 K HN 0.671 nan 8.250 nan 0.000 0.432 23 Y N -2.150 118.136 120.300 -0.023 0.000 2.662 23 Y HA 0.906 5.456 4.550 0.000 0.000 0.335 23 Y C -0.508 175.382 175.900 -0.018 0.000 1.066 23 Y CA -1.169 56.915 58.100 -0.027 0.000 1.116 23 Y CB 1.879 40.317 38.460 -0.037 0.000 1.308 23 Y HN 0.480 nan 8.280 nan 0.000 0.502 24 T N 1.167 115.705 114.554 -0.028 0.000 2.889 24 T HA 0.631 4.981 4.350 0.000 0.000 0.315 24 T C -1.916 172.839 174.700 0.092 0.000 1.291 24 T CA -0.736 61.302 62.100 -0.102 0.000 1.028 24 T CB 0.889 69.704 68.868 -0.089 0.000 1.235 24 T HN 0.780 nan 8.240 nan 0.000 0.491 25 L N 2.668 123.956 121.223 0.108 0.000 2.334 25 L HA 0.912 5.252 4.340 0.000 0.000 0.273 25 L C 0.648 177.610 176.870 0.153 0.000 1.013 25 L CA -0.747 54.200 54.840 0.177 0.000 0.816 25 L CB 1.834 44.060 42.059 0.278 0.000 1.278 25 L HN 1.072 nan 8.230 nan 0.000 0.431 26 G N 0.248 109.152 108.800 0.173 0.000 2.335 26 G HA2 -0.130 3.830 3.960 0.000 0.000 0.592 26 G HA3 -0.130 3.830 3.960 0.000 0.000 0.592 26 G C -0.848 174.162 174.900 0.184 0.000 1.442 26 G CA -0.329 44.883 45.100 0.187 0.000 0.976 26 G HN 0.637 nan 8.290 nan 0.000 0.652 27 Y N 1.399 121.752 120.300 0.089 0.000 2.130 27 Y HA -0.068 4.483 4.550 0.000 0.000 0.287 27 Y C 2.944 178.879 175.900 0.058 0.000 1.124 27 Y CA 2.533 60.680 58.100 0.079 0.000 1.118 27 Y CB 0.066 38.576 38.460 0.084 0.000 0.994 27 Y HN 0.585 nan 8.280 nan 0.000 0.497 28 K N -0.110 120.241 120.400 -0.082 0.000 2.147 28 K HA -0.106 4.214 4.320 0.000 0.000 0.205 28 K C 1.808 178.324 176.600 -0.141 0.000 1.049 28 K CA 1.789 57.966 56.287 -0.184 0.000 0.936 28 K CB -0.741 31.720 32.500 -0.065 0.000 0.722 28 K HN 0.296 nan 8.250 nan 0.000 0.446 29 S N 0.955 116.618 115.700 -0.061 0.000 2.406 29 S HA -0.046 4.424 4.470 0.000 0.000 0.228 29 S C 1.787 176.352 174.600 -0.059 0.000 1.020 29 S CA 1.637 59.809 58.200 -0.047 0.000 0.965 29 S CB -0.181 63.015 63.200 -0.005 0.000 0.798 29 S HN 0.517 nan 8.310 nan 0.000 0.488 30 T N 1.556 116.077 114.554 -0.055 0.000 3.009 30 T HA 0.092 4.442 4.350 0.000 0.000 0.258 30 T C 1.936 176.572 174.700 -0.106 0.000 1.063 30 T CA 0.429 62.504 62.100 -0.042 0.000 1.139 30 T CB -0.183 68.700 68.868 0.025 0.000 0.890 30 T HN 0.139 nan 8.240 nan 0.000 0.471 31 V N 1.886 121.667 119.914 -0.222 0.000 2.287 31 V HA -0.240 3.880 4.120 0.000 0.000 0.248 31 V C 2.455 178.379 176.094 -0.284 0.000 1.053 31 V CA 1.719 63.825 62.300 -0.323 0.000 1.027 31 V CB -0.489 31.046 31.823 -0.480 0.000 0.646 31 V HN 0.463 nan 8.190 nan 0.000 0.447 32 K N 0.167 120.442 120.400 -0.208 0.000 2.034 32 K HA -0.205 4.115 4.320 0.000 0.000 0.214 32 K C 2.232 178.751 176.600 -0.134 0.000 1.051 32 K CA 2.088 58.281 56.287 -0.157 0.000 0.931 32 K CB -0.428 32.005 32.500 -0.112 0.000 0.715 32 K HN 0.397 nan 8.250 nan 0.000 0.446 33 S N 0.731 116.367 115.700 -0.107 0.000 2.481 33 S HA 0.036 4.506 4.470 0.000 0.000 0.231 33 S C 1.766 176.324 174.600 -0.071 0.000 0.996 33 S CA 0.687 58.843 58.200 -0.074 0.000 0.942 33 S CB -0.000 63.171 63.200 -0.048 0.000 0.768 33 S HN 0.175 nan 8.310 nan 0.000 0.520 34 L N 0.227 121.394 121.223 -0.093 0.000 2.253 34 L HA 0.173 4.513 4.340 0.000 0.000 0.205 34 L C 2.544 179.346 176.870 -0.114 0.000 1.078 34 L CA 0.462 55.258 54.840 -0.072 0.000 0.805 34 L CB -0.232 41.816 42.059 -0.018 0.000 0.963 34 L HN 0.121 nan 8.230 nan 0.000 0.459 35 R N 0.495 120.874 120.500 -0.203 0.000 2.070 35 R HA -0.196 4.144 4.340 0.000 0.000 0.232 35 R C 2.332 178.559 176.300 -0.122 0.000 1.138 35 R CA 1.973 57.947 56.100 -0.210 0.000 0.936 35 R CB -0.334 29.798 30.300 -0.280 0.000 0.839 35 R HN 0.469 nan 8.270 nan 0.000 0.429 36 Q N -0.440 119.297 119.800 -0.105 0.000 2.269 36 Q HA 0.040 4.380 4.340 0.000 0.000 0.201 36 Q C 0.616 176.583 176.000 -0.056 0.000 0.946 36 Q CA 1.123 56.882 55.803 -0.072 0.000 0.877 36 Q CB 0.614 29.311 28.738 -0.067 0.000 0.963 36 Q HN 0.381 nan 8.270 nan 0.000 0.472 37 G N 2.411 111.177 108.800 -0.056 0.000 2.207 37 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 37 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 37 G C 0.448 175.328 174.900 -0.032 0.000 1.053 37 G CA 0.375 45.452 45.100 -0.040 0.000 0.764 37 G HN 0.557 nan 8.290 nan 0.000 0.495 38 K N -0.790 119.589 120.400 -0.036 0.000 2.305 38 K HA 0.348 4.668 4.320 0.000 0.000 0.199 38 K C 1.224 177.811 176.600 -0.022 0.000 1.047 38 K CA 0.688 56.957 56.287 -0.029 0.000 0.976 38 K CB 0.342 32.822 32.500 -0.034 0.000 0.765 38 K HN 0.406 nan 8.250 nan 0.000 0.474 39 S N 0.515 116.202 115.700 -0.022 0.000 2.562 39 S HA 0.181 4.651 4.470 0.000 0.000 0.275 39 S C 0.492 175.086 174.600 -0.009 0.000 1.281 39 S CA -0.784 57.409 58.200 -0.012 0.000 1.045 39 S CB 0.985 64.178 63.200 -0.010 0.000 0.962 39 S HN 0.176 nan 8.310 nan 0.000 0.503 40 K N 2.270 122.668 120.400 -0.003 0.000 2.329 40 K HA 0.301 4.621 4.320 0.000 0.000 0.198 40 K C -0.356 176.245 176.600 0.003 0.000 1.085 40 K CA 0.254 56.541 56.287 -0.000 0.000 0.961 40 K CB -0.169 32.332 32.500 0.002 0.000 0.971 40 K HN 0.502 nan 8.250 nan 0.000 0.502 41 L N 1.745 122.969 121.223 0.002 0.000 2.476 41 L HA 0.432 4.772 4.340 0.000 0.000 0.269 41 L C -0.847 176.020 176.870 -0.005 0.000 0.965 41 L CA -0.805 54.038 54.840 0.005 0.000 0.845 41 L CB 1.452 43.520 42.059 0.015 0.000 1.259 41 L HN 0.121 nan 8.230 nan 0.000 0.403 42 I N 1.770 122.333 120.570 -0.012 0.000 2.924 42 I HA 0.685 4.855 4.170 0.000 0.000 0.316 42 I C -0.786 175.314 176.117 -0.030 0.000 1.014 42 I CA -0.832 60.456 61.300 -0.020 0.000 1.106 42 I CB 1.795 39.788 38.000 -0.012 0.000 1.311 42 I HN 0.476 nan 8.210 nan 0.000 0.502 43 I N 3.218 123.758 120.570 -0.050 0.000 2.545 43 I HA 0.491 4.661 4.170 0.000 0.000 0.292 43 I C -0.788 175.300 176.117 -0.049 0.000 1.040 43 I CA -0.575 60.692 61.300 -0.055 0.000 1.068 43 I CB 2.241 40.125 38.000 -0.192 0.000 1.251 43 I HN 0.466 nan 8.210 nan 0.000 0.424 44 I N 4.247 124.823 120.570 0.010 0.000 2.466 44 I HA 0.571 4.741 4.170 0.000 0.000 0.289 44 I C 0.389 176.603 176.117 0.160 0.000 1.026 44 I CA -0.415 60.927 61.300 0.069 0.000 1.078 44 I CB 2.010 40.076 38.000 0.110 0.000 1.249 44 I HN 0.701 nan 8.210 nan 0.000 0.429 45 A N 4.425 127.317 122.820 0.120 0.000 2.529 45 A HA 0.801 5.121 4.320 0.000 0.000 0.269 45 A C 1.131 178.838 177.584 0.206 0.000 1.509 45 A CA 0.633 52.793 52.037 0.205 0.000 0.857 45 A CB 0.057 19.118 19.000 0.101 0.000 1.531 45 A HN 0.821 nan 8.150 nan 0.000 0.541 46 A N -0.303 122.624 122.820 0.180 0.000 1.896 46 A HA 0.087 4.407 4.320 0.000 0.000 0.213 46 A C 1.095 178.730 177.584 0.084 0.000 1.306 46 A CA 0.864 52.975 52.037 0.124 0.000 0.626 46 A CB -0.486 18.574 19.000 0.100 0.000 0.994 46 A HN 0.881 nan 8.150 nan 0.000 0.475 47 N N 1.264 120.004 118.700 0.068 0.000 3.052 47 N HA 0.078 4.818 4.740 0.000 0.000 0.302 47 N C -0.958 174.575 175.510 0.039 0.000 1.332 47 N CA 0.150 53.227 53.050 0.045 0.000 1.129 47 N CB -0.123 38.386 38.487 0.036 0.000 1.436 47 N HN 0.154 nan 8.380 nan 0.000 0.536 48 T N 1.616 116.197 114.554 0.046 0.000 2.882 48 T HA 0.338 4.688 4.350 0.000 0.000 0.287 48 T C -2.175 172.538 174.700 0.022 0.000 0.992 48 T CA -0.937 61.186 62.100 0.038 0.000 1.076 48 T CB 1.471 70.372 68.868 0.055 0.000 0.961 48 T HN 0.184 nan 8.240 nan 0.000 0.490 49 P HA 0.087 nan 4.420 nan 0.000 0.270 49 P C 1.035 178.318 177.300 -0.029 0.000 1.227 49 P CA -0.361 62.728 63.100 -0.019 0.000 0.788 49 P CB 0.401 32.075 31.700 -0.043 0.000 0.926 50 V N 1.224 121.121 119.914 -0.028 0.000 2.214 50 V HA -0.235 3.885 4.120 0.000 0.000 0.245 50 V C 2.212 178.290 176.094 -0.028 0.000 1.047 50 V CA 1.919 64.206 62.300 -0.020 0.000 0.998 50 V CB -1.248 30.564 31.823 -0.018 0.000 0.633 50 V HN 0.505 nan 8.190 nan 0.000 0.446 51 L N -0.338 120.857 121.223 -0.047 0.000 2.044 51 L HA -0.094 4.246 4.340 0.000 0.000 0.205 51 L C 2.805 179.639 176.870 -0.060 0.000 1.075 51 L CA 1.528 56.340 54.840 -0.046 0.000 0.747 51 L CB -0.262 41.768 42.059 -0.048 0.000 0.903 51 L HN 0.201 nan 8.230 nan 0.000 0.435 52 R N -0.434 119.967 120.500 -0.163 0.000 2.193 52 R HA -0.127 4.213 4.340 0.000 0.000 0.213 52 R C 2.147 178.390 176.300 -0.095 0.000 1.055 52 R CA 0.853 56.735 56.100 -0.364 0.000 0.995 52 R CB -0.207 29.591 30.300 -0.837 0.000 0.893 52 R HN 0.363 nan 8.270 nan 0.000 0.459 53 K N 0.971 121.364 120.400 -0.012 0.000 2.025 53 K HA -0.052 4.268 4.320 0.000 0.000 0.207 53 K C 1.844 178.516 176.600 0.120 0.000 1.049 53 K CA 1.502 57.835 56.287 0.077 0.000 0.933 53 K CB 0.105 32.642 32.500 0.062 0.000 0.714 53 K HN -0.024 nan 8.250 nan 0.000 0.438 54 S N 1.223 116.973 115.700 0.083 0.000 2.402 54 S HA -0.071 4.399 4.470 0.000 0.000 0.229 54 S C 1.521 176.190 174.600 0.114 0.000 1.021 54 S CA 0.912 59.162 58.200 0.084 0.000 0.974 54 S CB -0.110 63.107 63.200 0.029 0.000 0.800 54 S HN 0.334 nan 8.310 nan 0.000 0.484 55 E N 1.291 121.580 120.200 0.148 0.000 2.152 55 E HA 0.035 4.385 4.350 0.000 0.000 0.192 55 E C 1.868 178.613 176.600 0.242 0.000 0.983 55 E CA 0.577 57.082 56.400 0.175 0.000 0.818 55 E CB -0.239 29.664 29.700 0.338 0.000 0.758 55 E HN 0.493 nan 8.360 nan 0.000 0.467 56 L N 0.518 121.924 121.223 0.305 0.000 2.395 56 L HA -0.052 4.288 4.340 0.000 0.000 0.218 56 L C 2.098 179.079 176.870 0.185 0.000 1.130 56 L CA 0.598 55.601 54.840 0.272 0.000 0.826 56 L CB -0.191 42.020 42.059 0.253 0.000 0.941 56 L HN 0.054 nan 8.230 nan 0.000 0.451 57 E N -0.459 119.849 120.200 0.179 0.000 2.076 57 E HA -0.212 4.138 4.350 0.000 0.000 0.190 57 E C 1.947 178.637 176.600 0.150 0.000 0.979 57 E CA 0.968 57.474 56.400 0.177 0.000 0.807 57 E CB -0.129 29.700 29.700 0.214 0.000 0.761 57 E HN 0.352 nan 8.360 nan 0.000 0.454 58 Y N 0.975 121.264 120.300 -0.018 0.000 2.070 58 Y HA -0.307 4.244 4.550 0.000 0.000 0.280 58 Y C 1.905 177.755 175.900 -0.082 0.000 1.148 58 Y CA 1.599 59.630 58.100 -0.115 0.000 1.125 58 Y CB -0.718 37.568 38.460 -0.289 0.000 0.975 58 Y HN 0.024 nan 8.280 nan 0.000 0.492 59 Y N -0.072 120.091 120.300 -0.228 0.000 2.333 59 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 59 Y C 2.631 178.422 175.900 -0.182 0.000 1.144 59 Y CA 0.914 58.827 58.100 -0.311 0.000 1.228 59 Y CB -1.158 37.220 38.460 -0.136 0.000 0.985 59 Y HN 0.269 nan 8.280 nan 0.000 0.542 60 A N -0.440 122.412 122.820 0.055 0.000 1.929 60 A HA -0.136 4.184 4.320 0.000 0.000 0.216 60 A C 2.218 179.805 177.584 0.005 0.000 1.176 60 A CA 1.436 53.492 52.037 0.031 0.000 0.628 60 A CB -0.603 18.419 19.000 0.037 0.000 0.816 60 A HN 0.397 nan 8.150 nan 0.000 0.444 61 M N -1.180 118.420 119.600 -0.000 0.000 2.319 61 M HA -0.028 4.452 4.480 0.000 0.000 0.265 61 M C 2.090 178.371 176.300 -0.032 0.000 1.068 61 M CA 0.877 56.181 55.300 0.008 0.000 1.118 61 M CB -0.258 32.373 32.600 0.052 0.000 1.395 61 M HN 0.456 nan 8.290 nan 0.000 0.435 62 L N 0.294 121.445 121.223 -0.120 0.000 2.005 62 L HA -0.122 4.218 4.340 0.000 0.000 0.207 62 L C 2.608 179.442 176.870 -0.060 0.000 1.072 62 L CA 2.206 56.962 54.840 -0.139 0.000 0.744 62 L CB -0.608 41.256 42.059 -0.325 0.000 0.895 62 L HN 0.313 nan 8.230 nan 0.000 0.433 63 S N -1.490 114.183 115.700 -0.045 0.000 2.489 63 S HA -0.048 4.422 4.470 0.000 0.000 0.228 63 S C 0.888 175.480 174.600 -0.014 0.000 0.995 63 S CA 0.486 58.671 58.200 -0.025 0.000 0.934 63 S CB -0.345 62.839 63.200 -0.025 0.000 0.771 63 S HN 0.518 nan 8.310 nan 0.000 0.522 64 K N 0.466 120.860 120.400 -0.010 0.000 3.338 64 K HA -0.103 4.217 4.320 0.000 0.000 0.292 64 K C -0.648 175.953 176.600 0.002 0.000 1.268 64 K CA 0.727 57.015 56.287 0.000 0.000 0.853 64 K CB -2.790 29.712 32.500 0.003 0.000 1.342 64 K HN 0.440 nan 8.250 nan 0.000 0.501 65 T N 1.930 116.484 114.554 -0.000 0.000 2.899 65 T HA 0.203 4.553 4.350 0.000 0.000 0.295 65 T C 0.444 175.145 174.700 0.001 0.000 1.033 65 T CA -0.506 61.594 62.100 -0.000 0.000 1.084 65 T CB 0.840 69.706 68.868 -0.003 0.000 0.979 65 T HN -0.024 nan 8.240 nan 0.000 0.532 66 K N 1.695 122.095 120.400 -0.000 0.000 2.098 66 K HA 0.586 4.906 4.320 0.000 0.000 0.261 66 K C -0.635 175.945 176.600 -0.033 0.000 0.987 66 K CA -0.609 55.676 56.287 -0.004 0.000 0.916 66 K CB 1.310 33.817 32.500 0.012 0.000 1.039 66 K HN 0.294 nan 8.250 nan 0.000 0.455 67 V N 2.245 122.105 119.914 -0.090 0.000 2.540 67 V HA 0.239 4.359 4.120 0.000 0.000 0.302 67 V C -1.054 174.877 176.094 -0.271 0.000 1.035 67 V CA -1.037 61.119 62.300 -0.239 0.000 0.873 67 V CB 1.378 32.921 31.823 -0.466 0.000 0.992 67 V HN 0.635 nan 8.190 nan 0.000 0.428 68 Y N 4.484 124.604 120.300 -0.299 0.000 2.353 68 Y HA 0.561 5.111 4.550 -0.000 0.000 0.340 68 Y C -0.719 175.030 175.900 -0.252 0.000 0.972 68 Y CA -0.515 57.477 58.100 -0.179 0.000 1.157 68 Y CB 0.838 39.270 38.460 -0.046 0.000 1.157 68 Y HN 0.598 nan 8.280 nan 0.000 0.495 69 Y N 6.625 126.896 120.300 -0.049 0.000 2.365 69 Y HA 0.191 4.741 4.550 0.000 0.000 0.340 69 Y C -0.148 175.854 175.900 0.169 0.000 1.016 69 Y CA -0.463 57.678 58.100 0.067 0.000 1.196 69 Y CB 0.208 38.658 38.460 -0.017 0.000 1.167 69 Y HN 0.571 nan 8.280 nan 0.000 0.509 70 F N 2.189 122.305 119.950 0.276 0.000 2.368 70 F HA 0.192 4.719 4.527 0.000 0.000 0.315 70 F C 1.227 177.133 175.800 0.177 0.000 1.145 70 F CA -0.667 57.502 58.000 0.282 0.000 1.095 70 F CB 1.433 40.544 39.000 0.185 0.000 1.286 70 F HN 0.504 nan 8.300 nan 0.000 0.530 71 Q N 1.730 121.217 119.800 -0.521 0.000 2.159 71 Q HA 0.259 4.599 4.340 0.000 0.000 0.194 71 Q C 0.931 176.716 176.000 -0.358 0.000 0.968 71 Q CA 1.258 56.829 55.803 -0.386 0.000 0.837 71 Q CB -0.582 27.918 28.738 -0.396 0.000 0.920 71 Q HN 0.826 nan 8.270 nan 0.000 0.485 72 G N -0.825 107.596 108.800 -0.631 0.000 2.574 72 G HA2 0.516 4.476 3.960 0.000 0.000 0.248 72 G HA3 0.516 4.476 3.960 0.000 0.000 0.248 72 G C 0.099 175.055 174.900 0.094 0.000 1.422 72 G CA -0.326 44.651 45.100 -0.204 0.000 1.051 72 G HN 0.443 nan 8.290 nan 0.000 0.560 73 G N -1.379 107.512 108.800 0.152 0.000 2.606 73 G HA2 0.328 4.288 3.960 0.000 0.000 0.262 73 G HA3 0.328 4.288 3.960 0.000 0.000 0.262 73 G C 0.583 175.598 174.900 0.192 0.000 1.394 73 G CA -0.281 44.915 45.100 0.161 0.000 1.044 73 G HN 0.386 nan 8.290 nan 0.000 0.553 74 N N -0.138 118.610 118.700 0.080 0.000 2.270 74 N HA -0.094 4.646 4.740 0.000 0.000 0.181 74 N C 1.889 177.375 175.510 -0.039 0.000 1.016 74 N CA 0.515 53.562 53.050 -0.005 0.000 0.870 74 N CB -0.112 38.351 38.487 -0.040 0.000 0.979 74 N HN 0.521 nan 8.380 nan 0.000 0.431 75 N N 1.120 119.821 118.700 0.003 0.000 2.142 75 N HA -0.171 4.569 4.740 0.000 0.000 0.186 75 N C 1.467 176.991 175.510 0.022 0.000 1.023 75 N CA 0.895 53.943 53.050 -0.003 0.000 0.852 75 N CB 0.093 38.588 38.487 0.014 0.000 0.998 75 N HN 0.359 nan 8.380 nan 0.000 0.424 76 E N 0.108 120.367 120.200 0.097 0.000 2.150 76 E HA -0.162 4.188 4.350 0.000 0.000 0.193 76 E C 2.050 178.761 176.600 0.184 0.000 0.985 76 E CA 0.513 57.012 56.400 0.166 0.000 0.814 76 E CB 0.039 29.878 29.700 0.231 0.000 0.752 76 E HN 0.227 nan 8.360 nan 0.000 0.466 77 L N -0.005 121.272 121.223 0.089 0.000 2.131 77 L HA 0.092 4.432 4.340 0.000 0.000 0.206 77 L C 2.132 178.868 176.870 -0.222 0.000 1.087 77 L CA 1.977 56.659 54.840 -0.264 0.000 0.767 77 L CB -0.564 41.197 42.059 -0.497 0.000 0.917 77 L HN 0.173 nan 8.230 nan 0.000 0.441 78 G N -2.105 106.592 108.800 -0.172 0.000 2.403 78 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 78 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 78 G C 1.397 176.231 174.900 -0.109 0.000 1.154 78 G CA 0.989 45.975 45.100 -0.190 0.000 0.784 78 G HN 0.395 nan 8.290 nan 0.000 0.538 79 T N 1.454 115.969 114.554 -0.064 0.000 2.951 79 T HA 0.140 4.490 4.350 0.000 0.000 0.268 79 T C 2.692 177.361 174.700 -0.051 0.000 1.073 79 T CA 1.075 63.154 62.100 -0.035 0.000 1.134 79 T CB -0.100 68.763 68.868 -0.008 0.000 0.884 79 T HN 0.339 nan 8.240 nan 0.000 0.479 80 A N 1.261 124.036 122.820 -0.075 0.000 2.014 80 A HA 0.104 4.424 4.320 0.000 0.000 0.218 80 A C 2.315 179.792 177.584 -0.178 0.000 1.163 80 A CA 1.268 53.244 52.037 -0.103 0.000 0.652 80 A CB -0.562 18.376 19.000 -0.103 0.000 0.808 80 A HN 0.434 nan 8.150 nan 0.000 0.449 81 V N -3.717 116.068 119.914 -0.215 0.000 2.686 81 V HA 0.627 4.747 4.120 0.000 0.000 0.213 81 V C 1.196 177.218 176.094 -0.119 0.000 1.163 81 V CA 0.540 62.664 62.300 -0.292 0.000 1.208 81 V CB -1.189 30.413 31.823 -0.369 0.000 0.840 81 V HN 1.028 nan 8.190 nan 0.000 0.505 82 G N 0.173 108.961 108.800 -0.021 0.000 3.405 82 G HA2 0.327 4.287 3.960 0.000 0.000 0.237 82 G HA3 0.327 4.287 3.960 0.000 0.000 0.237 82 G C -0.778 174.176 174.900 0.090 0.000 3.921 82 G CA -0.499 44.621 45.100 0.032 0.000 0.434 82 G HN 0.503 nan 8.290 nan 0.000 0.286 83 K N 0.367 120.822 120.400 0.092 0.000 2.499 83 K HA 0.521 4.841 4.320 0.000 0.000 0.277 83 K C 0.415 177.092 176.600 0.128 0.000 1.025 83 K CA -1.037 55.350 56.287 0.167 0.000 0.900 83 K CB 1.570 34.287 32.500 0.362 0.000 1.494 83 K HN 0.007 nan 8.250 nan 0.000 0.442 84 L N 0.816 122.148 121.223 0.182 0.000 2.162 84 L HA 0.082 4.422 4.340 0.000 0.000 0.205 84 L C 1.386 178.349 176.870 0.155 0.000 1.086 84 L CA 1.137 56.058 54.840 0.134 0.000 0.778 84 L CB -0.976 41.156 42.059 0.121 0.000 0.928 84 L HN 0.621 nan 8.230 nan 0.000 0.446 85 F N 0.415 120.378 119.950 0.021 0.000 2.456 85 F HA 0.272 4.799 4.527 -0.000 0.000 0.306 85 F C 0.925 176.739 175.800 0.023 0.000 1.278 85 F CA -0.802 57.211 58.000 0.022 0.000 1.264 85 F CB 0.178 39.192 39.000 0.023 0.000 1.253 85 F HN -0.201 nan 8.300 nan 0.000 0.554 86 R N 2.064 122.513 120.500 -0.085 0.000 2.891 86 R HA 0.240 4.580 4.340 0.000 0.000 0.248 86 R C -1.021 175.014 176.300 -0.443 0.000 1.439 86 R CA -0.520 55.467 56.100 -0.188 0.000 1.288 86 R CB -0.200 30.098 30.300 -0.002 0.000 1.212 86 R HN 0.510 nan 8.270 nan 0.000 0.605 87 V N 2.427 121.898 119.914 -0.738 0.000 2.425 87 V HA 0.015 4.135 4.120 0.000 0.000 0.276 87 V C 1.736 177.660 176.094 -0.284 0.000 1.017 87 V CA 0.553 62.433 62.300 -0.700 0.000 1.062 87 V CB 0.823 32.291 31.823 -0.592 0.000 0.997 87 V HN 0.818 nan 8.190 nan 0.000 0.476 88 G N 4.620 113.340 108.800 -0.134 0.000 2.411 88 G HA2 0.179 4.139 3.960 0.000 0.000 0.213 88 G HA3 0.179 4.139 3.960 0.000 0.000 0.213 88 G C 0.480 175.361 174.900 -0.031 0.000 1.166 88 G CA 1.069 46.149 45.100 -0.033 0.000 0.802 88 G HN 0.848 nan 8.290 nan 0.000 0.533 89 V N -2.476 117.427 119.914 -0.019 0.000 3.007 89 V HA 0.792 4.912 4.120 0.000 0.000 0.311 89 V C -1.095 174.979 176.094 -0.033 0.000 1.120 89 V CA -1.245 61.046 62.300 -0.016 0.000 0.980 89 V CB 2.106 33.963 31.823 0.056 0.000 1.033 89 V HN -0.051 nan 8.190 nan 0.000 0.429 90 V N 2.057 121.931 119.914 -0.066 0.000 2.444 90 V HA 0.585 4.705 4.120 0.000 0.000 0.294 90 V C 0.161 176.253 176.094 -0.003 0.000 1.022 90 V CA -0.168 62.114 62.300 -0.031 0.000 0.850 90 V CB 1.638 33.383 31.823 -0.129 0.000 0.992 90 V HN 1.066 nan 8.190 nan 0.000 0.426 91 S N 6.002 121.733 115.700 0.053 0.000 2.423 91 S HA 0.582 5.052 4.470 0.000 0.000 0.317 91 S C -0.347 174.287 174.600 0.057 0.000 1.065 91 S CA -0.496 57.726 58.200 0.036 0.000 1.111 91 S CB -0.104 63.112 63.200 0.028 0.000 0.968 91 S HN 0.549 nan 8.310 nan 0.000 0.474 92 I N 6.851 127.439 120.570 0.031 0.000 2.301 92 I HA 0.120 4.290 4.170 0.000 0.000 0.292 92 I C 0.564 176.695 176.117 0.024 0.000 1.046 92 I CA -0.658 60.666 61.300 0.039 0.000 1.282 92 I CB 1.025 39.027 38.000 0.003 0.000 1.409 92 I HN 0.533 nan 8.210 nan 0.000 0.484 93 L N 4.716 125.956 121.223 0.029 0.000 2.121 93 L HA 0.218 4.558 4.340 0.000 0.000 0.200 93 L C 0.971 177.846 176.870 0.008 0.000 1.077 93 L CA 1.368 56.213 54.840 0.008 0.000 0.766 93 L CB -0.942 41.115 42.059 -0.004 0.000 0.931 93 L HN 0.599 nan 8.230 nan 0.000 0.452 94 E N -1.323 118.887 120.200 0.016 0.000 2.227 94 E HA 0.510 4.860 4.350 0.000 0.000 0.268 94 E C 0.244 176.855 176.600 0.018 0.000 0.907 94 E CA 0.117 56.525 56.400 0.013 0.000 0.786 94 E CB 2.540 32.245 29.700 0.009 0.000 1.191 94 E HN 0.103 nan 8.360 nan 0.000 0.411 95 A N 3.269 126.095 122.820 0.010 0.000 1.831 95 A HA 0.372 4.692 4.320 0.000 0.000 0.213 95 A C 1.395 178.984 177.584 0.008 0.000 1.223 95 A CA 1.653 53.693 52.037 0.005 0.000 0.604 95 A CB -1.236 17.765 19.000 0.001 0.000 0.878 95 A HN 1.070 nan 8.150 nan 0.000 0.450 96 G N -0.866 107.938 108.800 0.007 0.000 2.728 96 G HA2 -0.288 3.672 3.960 0.000 0.000 0.269 96 G HA3 -0.288 3.672 3.960 0.000 0.000 0.269 96 G C 0.428 175.330 174.900 0.004 0.000 1.334 96 G CA 0.535 45.640 45.100 0.008 0.000 0.974 96 G HN 0.378 nan 8.290 nan 0.000 0.550 97 D N 1.914 122.315 120.400 0.003 0.000 2.349 97 D HA 0.188 4.828 4.640 0.000 0.000 0.215 97 D C 1.657 177.954 176.300 -0.006 0.000 1.016 97 D CA 1.087 55.086 54.000 -0.001 0.000 0.870 97 D CB 0.113 40.913 40.800 -0.001 0.000 0.917 97 D HN 0.705 nan 8.370 nan 0.000 0.524 98 S N 0.880 116.574 115.700 -0.009 0.000 2.548 98 S HA 0.106 4.576 4.470 0.000 0.000 0.277 98 S C 0.441 175.034 174.600 -0.012 0.000 1.315 98 S CA -0.588 57.601 58.200 -0.018 0.000 1.050 98 S CB 1.527 64.708 63.200 -0.031 0.000 0.918 98 S HN -0.059 nan 8.310 nan 0.000 0.497 99 D N 1.723 122.116 120.400 -0.012 0.000 2.434 99 D HA 0.082 4.722 4.640 0.000 0.000 0.232 99 D C 0.836 177.136 176.300 0.000 0.000 1.166 99 D CA -0.006 53.992 54.000 -0.003 0.000 0.830 99 D CB 0.072 40.871 40.800 -0.000 0.000 0.960 99 D HN 0.512 nan 8.370 nan 0.000 0.497 100 I N 0.466 121.032 120.570 -0.007 0.000 2.928 100 I HA -0.098 4.072 4.170 0.000 0.000 0.266 100 I C 1.846 177.975 176.117 0.019 0.000 1.234 100 I CA 0.742 62.041 61.300 -0.003 0.000 1.483 100 I CB 0.066 38.044 38.000 -0.035 0.000 1.097 100 I HN -0.027 nan 8.210 nan 0.000 0.455 101 L N -0.897 120.334 121.223 0.014 0.000 2.095 101 L HA -0.067 4.273 4.340 0.000 0.000 0.204 101 L C 1.872 178.755 176.870 0.022 0.000 1.080 101 L CA 1.404 56.255 54.840 0.018 0.000 0.759 101 L CB -0.807 41.259 42.059 0.012 0.000 0.914 101 L HN 0.137 nan 8.230 nan 0.000 0.439 102 T N -0.863 113.702 114.554 0.019 0.000 3.273 102 T HA 0.033 4.383 4.350 0.000 0.000 0.254 102 T C 1.473 176.188 174.700 0.025 0.000 1.002 102 T CA 0.624 62.735 62.100 0.019 0.000 0.913 102 T CB -0.334 68.542 68.868 0.014 0.000 1.056 102 T HN 0.457 nan 8.240 nan 0.000 0.576 103 T N 0.109 114.684 114.554 0.036 0.000 2.937 103 T HA 0.028 4.378 4.350 0.000 0.000 0.260 103 T C 1.770 176.496 174.700 0.043 0.000 1.051 103 T CA 0.439 62.567 62.100 0.047 0.000 1.141 103 T CB -0.192 68.721 68.868 0.075 0.000 0.879 103 T HN 0.403 nan 8.240 nan 0.000 0.459 104 L N -0.338 120.909 121.223 0.040 0.000 2.567 104 L HA 0.666 5.006 4.340 0.000 0.000 0.225 104 L C 1.009 177.893 176.870 0.024 0.000 1.119 104 L CA 0.290 55.149 54.840 0.033 0.000 0.871 104 L CB -2.233 39.846 42.059 0.034 0.000 1.036 104 L HN 0.541 nan 8.230 nan 0.000 0.459 105 A N 0.000 122.833 122.820 0.022 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.047 52.037 0.017 0.000 0.836 105 A CB 0.000 19.009 19.000 0.015 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486