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 1k4c_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.599 174.600 -0.001 0.000 1.055 22 S CA 0.000 58.214 58.200 0.023 0.000 1.107 22 S CB 0.000 63.209 63.200 0.015 0.000 0.593 23 A N 1.406 124.217 122.820 -0.016 0.000 2.448 23 A HA 0.554 4.874 4.320 -0.000 0.000 0.239 23 A C 1.558 178.969 177.584 -0.288 0.000 1.080 23 A CA 0.369 52.292 52.037 -0.189 0.000 0.779 23 A CB -0.104 18.664 19.000 -0.385 0.000 1.026 23 A HN 2.050 nan 8.150 nan 0.000 0.499 24 L N 1.264 122.348 121.223 -0.231 0.000 1.990 24 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 24 L C 2.424 179.174 176.870 -0.200 0.000 1.072 24 L CA 3.280 58.028 54.840 -0.153 0.000 0.755 24 L CB -1.283 40.736 42.059 -0.066 0.000 0.889 24 L HN 0.970 nan 8.230 nan 0.000 0.432 25 H N -3.794 115.139 119.070 -0.228 0.000 2.422 25 H HA -0.191 4.365 4.556 -0.000 0.000 0.298 25 H C 1.844 177.034 175.328 -0.229 0.000 1.098 25 H CA 1.807 57.664 56.048 -0.317 0.000 1.315 25 H CB -1.254 28.194 29.762 -0.524 0.000 1.382 25 H HN 0.550 nan 8.280 nan 0.000 0.523 26 W N 1.398 122.491 121.300 -0.346 0.000 2.443 26 W HA 0.095 4.755 4.660 -0.000 0.000 0.296 26 W C 2.542 178.973 176.519 -0.147 0.000 1.202 26 W CA 0.061 57.280 57.345 -0.211 0.000 1.312 26 W CB 0.100 29.390 29.460 -0.284 0.000 1.120 26 W HN 0.049 nan 8.180 nan 0.000 0.536 27 R N 0.399 120.943 120.500 0.072 0.000 2.075 27 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 27 R C 2.384 178.692 176.300 0.014 0.000 1.126 27 R CA 1.468 57.583 56.100 0.025 0.000 0.963 27 R CB -0.930 29.364 30.300 -0.010 0.000 0.858 27 R HN 0.127 nan 8.270 nan 0.000 0.435 28 A N 1.385 124.206 122.820 0.001 0.000 1.933 28 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 28 A C 2.372 179.961 177.584 0.008 0.000 1.175 28 A CA 1.645 53.679 52.037 -0.004 0.000 0.628 28 A CB -0.544 18.448 19.000 -0.013 0.000 0.814 28 A HN 0.398 nan 8.150 nan 0.000 0.444 29 A N -0.426 122.422 122.820 0.046 0.000 1.873 29 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 29 A C 2.425 180.022 177.584 0.020 0.000 1.186 29 A CA 1.888 53.959 52.037 0.056 0.000 0.616 29 A CB -1.401 17.699 19.000 0.166 0.000 0.823 29 A HN 0.702 nan 8.150 nan 0.000 0.442 30 G N -0.454 108.363 108.800 0.029 0.000 2.421 30 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 30 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 30 G C 1.771 176.657 174.900 -0.023 0.000 1.171 30 G CA 1.557 46.653 45.100 -0.006 0.000 0.775 30 G HN 0.810 nan 8.290 nan 0.000 0.543 31 A N 1.210 124.019 122.820 -0.019 0.000 1.908 31 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 31 A C 2.824 180.384 177.584 -0.040 0.000 1.181 31 A CA 2.359 54.380 52.037 -0.027 0.000 0.627 31 A CB -0.828 18.159 19.000 -0.022 0.000 0.818 31 A HN 0.846 nan 8.150 nan 0.000 0.445 32 A N -1.045 121.747 122.820 -0.046 0.000 1.933 32 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 32 A C 2.291 179.812 177.584 -0.104 0.000 1.175 32 A CA 2.299 54.292 52.037 -0.072 0.000 0.628 32 A CB -1.205 17.748 19.000 -0.077 0.000 0.814 32 A HN 0.446 nan 8.150 nan 0.000 0.444 33 T N -0.355 114.140 114.554 -0.100 0.000 2.737 33 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 33 T C 1.885 176.535 174.700 -0.084 0.000 1.038 33 T CA 1.595 63.626 62.100 -0.116 0.000 1.144 33 T CB -0.428 68.389 68.868 -0.086 0.000 0.866 33 T HN 0.170 nan 8.240 nan 0.000 0.434 34 V N 1.508 121.386 119.914 -0.059 0.000 2.343 34 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 34 V C 2.389 178.457 176.094 -0.043 0.000 1.051 34 V CA 1.196 63.470 62.300 -0.044 0.000 1.036 34 V CB -0.671 31.131 31.823 -0.035 0.000 0.654 34 V HN 0.306 nan 8.190 nan 0.000 0.451 35 L N -0.291 120.903 121.223 -0.048 0.000 2.093 35 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 35 L C 2.159 179.000 176.870 -0.048 0.000 1.085 35 L CA 1.745 56.560 54.840 -0.042 0.000 0.755 35 L CB -0.651 41.383 42.059 -0.042 0.000 0.904 35 L HN 0.290 nan 8.230 nan 0.000 0.435 36 L N -1.211 119.966 121.223 -0.076 0.000 2.046 36 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 36 L C 2.367 179.206 176.870 -0.053 0.000 1.077 36 L CA 1.787 56.575 54.840 -0.087 0.000 0.747 36 L CB -0.711 41.249 42.059 -0.164 0.000 0.896 36 L HN 0.104 nan 8.230 nan 0.000 0.432 37 V N -0.147 119.739 119.914 -0.045 0.000 2.407 37 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 37 V C 2.501 178.593 176.094 -0.003 0.000 1.055 37 V CA 2.084 64.374 62.300 -0.017 0.000 1.049 37 V CB -0.528 31.286 31.823 -0.015 0.000 0.662 37 V HN 0.439 nan 8.190 nan 0.000 0.455 38 I N -0.526 120.037 120.570 -0.011 0.000 2.252 38 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 38 I C 2.341 178.465 176.117 0.012 0.000 1.102 38 I CA 1.102 62.400 61.300 -0.003 0.000 1.385 38 I CB -0.352 37.640 38.000 -0.013 0.000 1.064 38 I HN 0.149 nan 8.210 nan 0.000 0.414 39 V N 1.169 121.087 119.914 0.006 0.000 2.427 39 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 39 V C 2.371 178.491 176.094 0.044 0.000 1.051 39 V CA 1.521 63.834 62.300 0.022 0.000 1.048 39 V CB -0.444 31.381 31.823 0.003 0.000 0.666 39 V HN 0.362 nan 8.190 nan 0.000 0.456 40 L N -0.838 120.403 121.223 0.030 0.000 2.046 40 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 40 L C 2.394 179.326 176.870 0.104 0.000 1.077 40 L CA 1.500 56.369 54.840 0.049 0.000 0.747 40 L CB -0.537 41.541 42.059 0.031 0.000 0.896 40 L HN 0.291 nan 8.230 nan 0.000 0.432 41 L N -0.439 120.837 121.223 0.088 0.000 2.027 41 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 41 L C 2.902 179.859 176.870 0.145 0.000 1.074 41 L CA 1.187 56.092 54.840 0.108 0.000 0.745 41 L CB -0.787 41.305 42.059 0.056 0.000 0.898 41 L HN 0.227 nan 8.230 nan 0.000 0.433 42 A N 0.414 123.302 122.820 0.112 0.000 1.898 42 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 42 A C 2.400 180.118 177.584 0.224 0.000 1.181 42 A CA 1.663 53.783 52.037 0.140 0.000 0.620 42 A CB -1.238 17.810 19.000 0.080 0.000 0.819 42 A HN 0.441 nan 8.150 nan 0.000 0.442 43 G N -0.718 108.203 108.800 0.201 0.000 2.422 43 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 43 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 43 G C 1.800 176.910 174.900 0.349 0.000 1.146 43 G CA 1.316 46.573 45.100 0.263 0.000 0.769 43 G HN 0.487 nan 8.290 nan 0.000 0.547 44 S N -0.334 115.569 115.700 0.339 0.000 2.356 44 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 44 S C 1.954 176.783 174.600 0.382 0.000 1.032 44 S CA 1.210 59.634 58.200 0.372 0.000 1.005 44 S CB -0.462 62.947 63.200 0.348 0.000 0.867 44 S HN 0.529 nan 8.310 nan 0.000 0.449 45 Y N 2.229 122.696 120.300 0.279 0.000 2.145 45 Y HA -0.084 4.466 4.550 -0.000 0.000 0.286 45 Y C 1.904 177.948 175.900 0.240 0.000 1.145 45 Y CA 1.388 59.681 58.100 0.321 0.000 1.148 45 Y CB -0.429 38.122 38.460 0.152 0.000 0.981 45 Y HN 0.125 nan 8.280 nan 0.000 0.507 46 L N -0.353 121.023 121.223 0.256 0.000 2.141 46 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 46 L C 2.747 179.635 176.870 0.030 0.000 1.094 46 L CA 0.921 55.828 54.840 0.112 0.000 0.763 46 L CB -0.889 41.280 42.059 0.184 0.000 0.908 46 L HN 0.354 nan 8.230 nan 0.000 0.437 47 A N -0.209 122.644 122.820 0.055 0.000 1.902 47 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 47 A C 2.329 179.817 177.584 -0.159 0.000 1.181 47 A CA 1.677 53.671 52.037 -0.073 0.000 0.623 47 A CB -0.752 18.147 19.000 -0.167 0.000 0.818 47 A HN 0.175 nan 8.150 nan 0.000 0.443 48 V N -0.296 119.509 119.914 -0.181 0.000 2.343 48 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 48 V C 2.487 178.444 176.094 -0.227 0.000 1.051 48 V CA 1.888 64.013 62.300 -0.291 0.000 1.036 48 V CB -0.777 30.704 31.823 -0.570 0.000 0.654 48 V HN 0.578 nan 8.190 nan 0.000 0.451 49 L N 0.814 121.908 121.223 -0.215 0.000 2.046 49 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 49 L C 2.382 179.208 176.870 -0.074 0.000 1.077 49 L CA 2.424 57.161 54.840 -0.171 0.000 0.747 49 L CB -0.819 41.108 42.059 -0.219 0.000 0.896 49 L HN 0.231 nan 8.230 nan 0.000 0.432 50 A N -1.345 121.452 122.820 -0.039 0.000 1.930 50 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 50 A C 2.117 179.700 177.584 -0.002 0.000 1.176 50 A CA 1.254 53.317 52.037 0.045 0.000 0.632 50 A CB -0.361 18.708 19.000 0.115 0.000 0.819 50 A HN 0.500 nan 8.150 nan 0.000 0.445 51 E N 0.211 120.363 120.200 -0.079 0.000 2.170 51 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 51 E C 0.486 177.028 176.600 -0.097 0.000 0.981 51 E CA 0.086 56.423 56.400 -0.105 0.000 0.830 51 E CB -0.123 29.471 29.700 -0.177 0.000 0.775 51 E HN 0.500 nan 8.360 nan 0.000 0.470 52 R N 0.089 120.526 120.500 -0.105 0.000 2.570 52 R HA 0.200 4.540 4.340 -0.000 0.000 0.277 52 R C 0.970 177.238 176.300 -0.053 0.000 1.039 52 R CA 0.923 56.970 56.100 -0.088 0.000 1.065 52 R CB 0.362 30.604 30.300 -0.096 0.000 0.964 52 R HN 0.312 nan 8.270 nan 0.000 0.428 53 G N 0.773 109.546 108.800 -0.045 0.000 2.218 53 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 53 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 53 G C -0.113 174.770 174.900 -0.028 0.000 0.994 53 G CA -0.150 44.933 45.100 -0.027 0.000 0.637 53 G HN 0.807 nan 8.290 nan 0.000 0.505 54 A N 1.200 123.996 122.820 -0.040 0.000 2.273 54 A HA 0.762 5.082 4.320 -0.000 0.000 0.320 54 A C -2.136 175.421 177.584 -0.044 0.000 1.358 54 A CA -1.292 50.720 52.037 -0.041 0.000 0.910 54 A CB 0.662 19.634 19.000 -0.048 0.000 1.159 54 A HN 0.095 nan 8.150 nan 0.000 0.526 55 P HA 0.260 nan 4.420 nan 0.000 0.261 55 P C 1.168 178.447 177.300 -0.036 0.000 1.183 55 P CA 1.978 65.058 63.100 -0.033 0.000 0.761 55 P CB 0.700 32.385 31.700 -0.024 0.000 0.785 56 G N 2.317 111.092 108.800 -0.043 0.000 2.234 56 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 56 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 56 G C 0.484 175.340 174.900 -0.073 0.000 0.997 56 G CA -0.089 44.983 45.100 -0.046 0.000 0.623 56 G HN 0.848 nan 8.290 nan 0.000 0.514 57 A N 0.065 122.834 122.820 -0.085 0.000 2.498 57 A HA 0.589 4.909 4.320 -0.000 0.000 0.239 57 A C 1.082 178.577 177.584 -0.148 0.000 1.068 57 A CA 1.446 53.408 52.037 -0.126 0.000 0.766 57 A CB 0.255 19.182 19.000 -0.122 0.000 1.003 57 A HN 0.542 nan 8.150 nan 0.000 0.497 58 Q N 0.550 120.229 119.800 -0.203 0.000 2.316 58 Q HA 0.132 4.472 4.340 -0.000 0.000 0.235 58 Q C -0.125 175.755 176.000 -0.200 0.000 0.863 58 Q CA -0.202 55.488 55.803 -0.189 0.000 0.939 58 Q CB 0.347 28.960 28.738 -0.208 0.000 1.108 58 Q HN 0.610 nan 8.270 nan 0.000 0.522 59 L N 2.591 123.654 121.223 -0.268 0.000 2.480 59 L HA 0.184 4.524 4.340 -0.000 0.000 0.243 59 L C 0.391 177.101 176.870 -0.266 0.000 1.315 59 L CA 0.425 55.082 54.840 -0.306 0.000 1.231 59 L CB -0.258 41.488 42.059 -0.521 0.000 1.444 59 L HN 0.206 nan 8.230 nan 0.000 0.409 60 I N -1.745 118.695 120.570 -0.217 0.000 4.147 60 I HA 0.348 4.518 4.170 -0.000 0.000 0.329 60 I C -0.171 175.774 176.117 -0.286 0.000 1.424 60 I CA -0.100 61.058 61.300 -0.236 0.000 1.127 60 I CB 0.308 38.203 38.000 -0.175 0.000 1.128 60 I HN 0.333 nan 8.210 nan 0.000 0.417 61 T N -3.442 110.957 114.554 -0.258 0.000 2.893 61 T HA 0.465 4.815 4.350 -0.000 0.000 0.293 61 T C 0.287 174.845 174.700 -0.237 0.000 1.027 61 T CA -0.505 61.438 62.100 -0.262 0.000 0.988 61 T CB 1.573 70.388 68.868 -0.088 0.000 1.043 61 T HN 0.140 nan 8.240 nan 0.000 0.461 62 Y N 1.125 121.455 120.300 0.050 0.000 2.181 62 Y HA 0.033 4.583 4.550 -0.000 0.000 0.288 62 Y C -0.670 175.301 175.900 0.119 0.000 1.146 62 Y CA 1.263 59.416 58.100 0.088 0.000 1.164 62 Y CB -2.033 36.484 38.460 0.096 0.000 0.982 62 Y HN 0.523 nan 8.280 nan 0.000 0.515 63 P HA -0.210 nan 4.420 nan 0.000 0.214 63 P C 1.127 178.559 177.300 0.220 0.000 1.163 63 P CA 2.216 65.432 63.100 0.194 0.000 0.883 63 P CB -0.127 31.652 31.700 0.133 0.000 0.788 64 R N -0.359 120.255 120.500 0.190 0.000 2.189 64 R HA 0.122 4.462 4.340 -0.000 0.000 0.218 64 R C 2.017 178.523 176.300 0.343 0.000 1.074 64 R CA 1.340 57.605 56.100 0.274 0.000 0.991 64 R CB -1.247 29.167 30.300 0.189 0.000 0.883 64 R HN 0.031 nan 8.270 nan 0.000 0.457 65 A N 1.803 124.771 122.820 0.246 0.000 1.969 65 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 65 A C 2.107 179.948 177.584 0.429 0.000 1.169 65 A CA 0.857 53.070 52.037 0.295 0.000 0.635 65 A CB -0.296 18.792 19.000 0.146 0.000 0.810 65 A HN 0.323 nan 8.150 nan 0.000 0.445 66 L N -0.745 120.690 121.223 0.354 0.000 2.056 66 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 66 L C 2.231 179.290 176.870 0.316 0.000 1.078 66 L CA 1.954 56.978 54.840 0.307 0.000 0.749 66 L CB -0.734 41.482 42.059 0.261 0.000 0.901 66 L HN 0.704 nan 8.230 nan 0.000 0.433 67 W N -0.734 120.675 121.300 0.181 0.000 2.355 67 W HA -0.307 4.353 4.660 -0.000 0.000 0.309 67 W C 2.225 178.848 176.519 0.173 0.000 1.206 67 W CA 1.407 58.846 57.345 0.157 0.000 1.284 67 W CB -0.860 28.693 29.460 0.155 0.000 1.145 67 W HN 0.468 nan 8.180 nan 0.000 0.502 68 W N 2.880 124.138 121.300 -0.070 0.000 2.338 68 W HA -0.280 4.380 4.660 -0.000 0.000 0.304 68 W C 2.895 179.318 176.519 -0.160 0.000 1.212 68 W CA 3.633 60.857 57.345 -0.202 0.000 1.264 68 W CB -0.797 28.647 29.460 -0.028 0.000 1.142 68 W HN -0.036 nan 8.180 nan 0.000 0.512 69 S N -0.208 115.328 115.700 -0.274 0.000 2.382 69 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 69 S C 1.765 176.099 174.600 -0.442 0.000 1.027 69 S CA 1.698 59.566 58.200 -0.553 0.000 0.991 69 S CB -1.072 62.085 63.200 -0.071 0.000 0.823 69 S HN 0.152 nan 8.310 nan 0.000 0.469 70 V N 3.636 123.386 119.914 -0.274 0.000 2.307 70 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 70 V C 2.811 178.690 176.094 -0.359 0.000 1.045 70 V CA 2.102 64.277 62.300 -0.208 0.000 1.024 70 V CB -1.012 30.785 31.823 -0.044 0.000 0.651 70 V HN 0.827 nan 8.190 nan 0.000 0.449 71 E N -0.324 119.504 120.200 -0.619 0.000 2.409 71 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 71 E C 1.806 178.086 176.600 -0.534 0.000 1.024 71 E CA 1.525 57.531 56.400 -0.656 0.000 0.861 71 E CB -0.356 28.794 29.700 -0.917 0.000 0.788 71 E HN 0.527 nan 8.360 nan 0.000 0.521 72 T N 0.587 114.779 114.554 -0.603 0.000 2.901 72 T HA 0.116 4.466 4.350 -0.000 0.000 0.252 72 T C 2.005 176.506 174.700 -0.331 0.000 1.035 72 T CA 0.874 62.652 62.100 -0.537 0.000 1.142 72 T CB -0.110 68.212 68.868 -0.909 0.000 0.869 72 T HN 0.368 nan 8.240 nan 0.000 0.442 73 A N 1.886 124.537 122.820 -0.282 0.000 1.972 73 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 73 A C 2.442 180.035 177.584 0.015 0.000 1.169 73 A CA 2.035 54.018 52.037 -0.090 0.000 0.635 73 A CB -1.033 17.948 19.000 -0.032 0.000 0.810 73 A HN 0.606 nan 8.150 nan 0.000 0.446 74 T N -3.489 111.004 114.554 -0.101 0.000 3.100 74 T HA 0.124 4.474 4.350 -0.000 0.000 0.253 74 T C 1.010 175.558 174.700 -0.253 0.000 1.118 74 T CA 1.480 63.448 62.100 -0.221 0.000 1.058 74 T CB -0.819 67.892 68.868 -0.263 0.000 0.953 74 T HN 1.503 nan 8.240 nan 0.000 0.515 75 T N -1.435 112.990 114.554 -0.214 0.000 4.712 75 T HA -0.241 4.109 4.350 -0.000 0.000 0.304 75 T C 0.988 175.550 174.700 -0.230 0.000 1.250 75 T CA 0.622 62.606 62.100 -0.193 0.000 2.371 75 T CB -2.805 65.979 68.868 -0.140 0.000 1.829 75 T HN 0.353 nan 8.240 nan 0.000 0.953 76 V N 1.190 120.914 119.914 -0.318 0.000 2.283 76 V HA 0.294 4.414 4.120 -0.000 0.000 0.243 76 V C 2.552 178.409 176.094 -0.394 0.000 1.039 76 V CA 1.768 63.824 62.300 -0.407 0.000 1.016 76 V CB -1.352 30.102 31.823 -0.616 0.000 0.650 76 V HN 1.948 nan 8.190 nan 0.000 0.449 77 G N -0.741 107.829 108.800 -0.383 0.000 2.370 77 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.293 77 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.293 77 G C 0.224 175.077 174.900 -0.079 0.000 0.992 77 G CA 0.815 45.796 45.100 -0.198 0.000 1.247 77 G HN 0.539 nan 8.290 nan 0.000 0.505 78 Y N -0.302 120.012 120.300 0.022 0.000 2.193 78 Y HA 0.049 4.599 4.550 -0.000 0.000 0.285 78 Y C 2.675 178.648 175.900 0.122 0.000 1.166 78 Y CA 1.435 59.585 58.100 0.083 0.000 1.181 78 Y CB 0.096 38.638 38.460 0.138 0.000 0.976 78 Y HN 1.249 nan 8.280 nan 0.000 0.520 79 G N -0.300 108.705 108.800 0.343 0.000 2.163 79 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.213 79 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.213 79 G C 0.599 175.736 174.900 0.396 0.000 0.991 79 G CA 0.444 45.765 45.100 0.368 0.000 0.653 79 G HN 0.482 nan 8.290 nan 0.000 0.518 80 D N 0.015 120.622 120.400 0.344 0.000 2.224 80 D HA 0.122 4.762 4.640 -0.000 0.000 0.205 80 D C 1.121 177.512 176.300 0.152 0.000 0.965 80 D CA 0.834 54.980 54.000 0.244 0.000 0.852 80 D CB 0.253 41.219 40.800 0.278 0.000 0.947 80 D HN 0.530 nan 8.370 nan 0.000 0.494 81 L N -0.402 120.948 121.223 0.212 0.000 2.445 81 L HA 0.506 4.846 4.340 -0.000 0.000 0.262 81 L C -1.540 175.414 176.870 0.139 0.000 0.974 81 L CA -1.376 53.475 54.840 0.019 0.000 0.822 81 L CB 2.282 44.423 42.059 0.137 0.000 1.339 81 L HN 0.048 nan 8.230 nan 0.000 0.409 82 Y N 1.210 121.483 120.300 -0.045 0.000 2.620 82 Y HA 0.616 5.166 4.550 -0.000 0.000 0.331 82 Y C -3.119 172.653 175.900 -0.213 0.000 1.173 82 Y CA -2.333 55.733 58.100 -0.056 0.000 1.076 82 Y CB 0.446 38.975 38.460 0.114 0.000 1.336 82 Y HN 0.282 nan 8.280 nan 0.000 0.459 83 P HA 0.223 nan 4.420 nan 0.000 0.275 83 P C 0.338 177.690 177.300 0.086 0.000 1.228 83 P CA -0.166 62.884 63.100 -0.084 0.000 0.786 83 P CB 2.429 34.072 31.700 -0.095 0.000 0.927 84 V N -0.797 119.125 119.914 0.013 0.000 3.612 84 V HA 0.144 4.264 4.120 -0.000 0.000 0.268 84 V C 0.924 177.008 176.094 -0.016 0.000 1.365 84 V CA 0.755 63.077 62.300 0.037 0.000 1.044 84 V CB -0.523 31.317 31.823 0.029 0.000 0.820 84 V HN 0.654 nan 8.190 nan 0.000 0.444 85 T N -1.979 112.551 114.554 -0.041 0.000 2.927 85 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 85 T C 0.882 175.523 174.700 -0.098 0.000 0.998 85 T CA 0.166 62.222 62.100 -0.073 0.000 1.019 85 T CB 2.193 71.025 68.868 -0.060 0.000 1.061 85 T HN 0.155 nan 8.240 nan 0.000 0.518 86 L N 0.349 121.436 121.223 -0.227 0.000 1.989 86 L HA 0.097 4.437 4.340 -0.000 0.000 0.211 86 L C 2.288 179.036 176.870 -0.204 0.000 1.071 86 L CA 1.598 56.232 54.840 -0.343 0.000 0.749 86 L CB -1.144 40.498 42.059 -0.695 0.000 0.890 86 L HN 0.869 nan 8.230 nan 0.000 0.431 87 W N -0.608 120.695 121.300 0.005 0.000 2.402 87 W HA -0.017 4.643 4.660 -0.000 0.000 0.286 87 W C 2.350 178.877 176.519 0.013 0.000 1.221 87 W CA 0.322 57.673 57.345 0.011 0.000 1.257 87 W CB -0.624 28.838 29.460 0.004 0.000 1.120 87 W HN 0.348 nan 8.180 nan 0.000 0.551 88 G N 0.638 109.549 108.800 0.185 0.000 2.408 88 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 88 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 88 G C 1.486 176.455 174.900 0.115 0.000 1.150 88 G CA 0.556 45.704 45.100 0.080 0.000 0.776 88 G HN 0.184 nan 8.290 nan 0.000 0.542 89 R N -0.686 119.878 120.500 0.106 0.000 2.090 89 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 89 R C 2.611 179.008 176.300 0.162 0.000 1.110 89 R CA 1.040 57.215 56.100 0.125 0.000 0.973 89 R CB -0.532 29.805 30.300 0.061 0.000 0.869 89 R HN 0.358 nan 8.270 nan 0.000 0.440 90 C N -0.036 119.379 119.300 0.192 0.000 2.429 90 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 90 C C 2.646 177.760 174.990 0.207 0.000 1.262 90 C CA 0.388 59.536 59.018 0.217 0.000 1.733 90 C CB -0.554 27.390 27.740 0.340 0.000 2.010 90 C HN 0.281 nan 8.230 nan 0.000 0.483 91 V N 1.437 121.490 119.914 0.232 0.000 2.343 91 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 91 V C 2.722 178.987 176.094 0.284 0.000 1.051 91 V CA 2.258 64.700 62.300 0.237 0.000 1.036 91 V CB -1.233 30.739 31.823 0.249 0.000 0.654 91 V HN 0.602 nan 8.190 nan 0.000 0.451 92 A N -0.289 122.750 122.820 0.366 0.000 1.908 92 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 92 A C 2.378 180.065 177.584 0.173 0.000 1.181 92 A CA 2.143 54.417 52.037 0.395 0.000 0.627 92 A CB -0.695 18.605 19.000 0.500 0.000 0.818 92 A HN 0.355 nan 8.150 nan 0.000 0.445 93 V N -0.372 119.631 119.914 0.148 0.000 2.407 93 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 93 V C 2.548 178.683 176.094 0.068 0.000 1.055 93 V CA 1.897 64.250 62.300 0.089 0.000 1.049 93 V CB -0.686 31.188 31.823 0.085 0.000 0.662 93 V HN 0.386 nan 8.190 nan 0.000 0.455 94 V N -0.377 119.589 119.914 0.086 0.000 2.358 94 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 94 V C 2.411 178.527 176.094 0.037 0.000 1.047 94 V CA 1.771 64.109 62.300 0.063 0.000 1.035 94 V CB -0.378 31.491 31.823 0.077 0.000 0.658 94 V HN 0.411 nan 8.190 nan 0.000 0.452 95 V N -0.369 119.565 119.914 0.033 0.000 2.295 95 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 95 V C 2.372 178.433 176.094 -0.055 0.000 1.049 95 V CA 2.430 64.709 62.300 -0.035 0.000 1.024 95 V CB -0.600 31.146 31.823 -0.128 0.000 0.648 95 V HN 0.454 nan 8.190 nan 0.000 0.447 96 M N -0.568 119.004 119.600 -0.046 0.000 2.065 96 M HA -0.177 4.303 4.480 -0.000 0.000 0.259 96 M C 2.232 178.528 176.300 -0.006 0.000 1.069 96 M CA 1.829 57.106 55.300 -0.039 0.000 1.110 96 M CB -0.685 31.901 32.600 -0.023 0.000 1.328 96 M HN 0.215 nan 8.290 nan 0.000 0.405 97 V N 0.450 120.368 119.914 0.006 0.000 2.407 97 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 97 V C 2.640 178.739 176.094 0.009 0.000 1.055 97 V CA 1.977 64.284 62.300 0.013 0.000 1.049 97 V CB -1.276 30.557 31.823 0.017 0.000 0.662 97 V HN 0.539 nan 8.190 nan 0.000 0.455 98 A N 0.452 123.272 122.820 0.000 0.000 1.898 98 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 98 A C 2.413 179.982 177.584 -0.025 0.000 1.181 98 A CA 1.885 53.913 52.037 -0.016 0.000 0.620 98 A CB -1.147 17.840 19.000 -0.022 0.000 0.819 98 A HN 0.513 nan 8.150 nan 0.000 0.442 99 G N 0.074 108.878 108.800 0.006 0.000 2.404 99 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 99 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 99 G C 1.540 176.569 174.900 0.215 0.000 1.174 99 G CA 1.087 46.240 45.100 0.088 0.000 0.780 99 G HN 0.457 nan 8.290 nan 0.000 0.537 100 I N 0.862 121.517 120.570 0.142 0.000 2.163 100 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 100 I C 3.006 179.188 176.117 0.108 0.000 1.085 100 I CA 1.581 62.962 61.300 0.136 0.000 1.347 100 I CB -0.617 37.417 38.000 0.057 0.000 1.044 100 I HN 0.105 nan 8.210 nan 0.000 0.408 101 T N 0.071 114.654 114.554 0.048 0.000 2.746 101 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 101 T C 2.130 176.827 174.700 -0.004 0.000 1.039 101 T CA 1.814 63.925 62.100 0.019 0.000 1.142 101 T CB -0.184 68.684 68.868 -0.001 0.000 0.866 101 T HN 0.290 nan 8.240 nan 0.000 0.444 102 S N 0.917 116.581 115.700 -0.061 0.000 2.355 102 S HA -0.000 4.470 4.470 -0.000 0.000 0.222 102 S C 1.711 176.210 174.600 -0.169 0.000 1.031 102 S CA 1.078 59.176 58.200 -0.170 0.000 0.993 102 S CB -0.514 62.489 63.200 -0.328 0.000 0.859 102 S HN 0.486 nan 8.310 nan 0.000 0.453 103 F N 1.700 121.645 119.950 -0.008 0.000 2.234 103 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 103 F C 2.596 178.397 175.800 0.002 0.000 1.087 103 F CA 0.684 58.682 58.000 -0.002 0.000 1.340 103 F CB -0.764 38.230 39.000 -0.010 0.000 1.031 103 F HN 0.300 nan 8.300 nan 0.000 0.500 104 G N -0.011 108.886 108.800 0.163 0.000 2.408 104 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 104 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 104 G C 1.658 176.589 174.900 0.051 0.000 1.150 104 G CA 0.528 45.682 45.100 0.091 0.000 0.776 104 G HN 0.380 nan 8.290 nan 0.000 0.542 105 L N 0.536 121.776 121.223 0.029 0.000 2.141 105 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 105 L C 2.784 179.664 176.870 0.017 0.000 1.094 105 L CA 0.656 55.500 54.840 0.006 0.000 0.763 105 L CB -0.015 42.036 42.059 -0.012 0.000 0.908 105 L HN 0.090 nan 8.230 nan 0.000 0.437 106 V N -0.593 119.348 119.914 0.044 0.000 2.358 106 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 106 V C 2.498 178.634 176.094 0.071 0.000 1.047 106 V CA 2.236 64.582 62.300 0.078 0.000 1.035 106 V CB -0.753 31.135 31.823 0.109 0.000 0.658 106 V HN 0.501 nan 8.190 nan 0.000 0.452 107 T N 0.573 115.170 114.554 0.072 0.000 2.720 107 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 107 T C 2.058 176.755 174.700 -0.005 0.000 1.037 107 T CA 1.695 63.826 62.100 0.051 0.000 1.144 107 T CB -0.425 68.480 68.868 0.062 0.000 0.864 107 T HN 0.570 nan 8.240 nan 0.000 0.444 108 A N 1.231 124.040 122.820 -0.019 0.000 1.933 108 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 108 A C 2.594 180.089 177.584 -0.148 0.000 1.175 108 A CA 1.756 53.755 52.037 -0.064 0.000 0.628 108 A CB -0.935 18.037 19.000 -0.047 0.000 0.814 108 A HN 0.511 nan 8.150 nan 0.000 0.444 109 A N -0.294 122.437 122.820 -0.147 0.000 1.929 109 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 109 A C 2.127 179.466 177.584 -0.409 0.000 1.176 109 A CA 1.284 53.129 52.037 -0.319 0.000 0.628 109 A CB -0.511 18.385 19.000 -0.174 0.000 0.816 109 A HN 0.459 nan 8.150 nan 0.000 0.444 110 L N -0.756 120.364 121.223 -0.171 0.000 2.056 110 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 110 L C 3.090 179.681 176.870 -0.466 0.000 1.078 110 L CA 1.024 55.739 54.840 -0.208 0.000 0.749 110 L CB -0.579 41.401 42.059 -0.133 0.000 0.901 110 L HN 0.434 nan 8.230 nan 0.000 0.433 111 A N -0.274 122.391 122.820 -0.257 0.000 1.902 111 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 111 A C 2.365 179.852 177.584 -0.160 0.000 1.181 111 A CA 2.315 54.273 52.037 -0.131 0.000 0.623 111 A CB -0.915 18.056 19.000 -0.047 0.000 0.818 111 A HN 0.378 nan 8.150 nan 0.000 0.443 112 T N -1.575 112.804 114.554 -0.292 0.000 2.788 112 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 112 T C 1.479 175.997 174.700 -0.302 0.000 1.044 112 T CA 1.506 63.378 62.100 -0.381 0.000 1.139 112 T CB -0.324 68.116 68.868 -0.714 0.000 0.867 112 T HN 0.747 nan 8.240 nan 0.000 0.454 113 W N 1.669 122.638 121.300 -0.551 0.000 2.355 113 W HA -0.061 4.599 4.660 -0.000 0.000 0.309 113 W C 1.467 177.997 176.519 0.019 0.000 1.206 113 W CA 0.561 57.768 57.345 -0.230 0.000 1.284 113 W CB -0.849 28.564 29.460 -0.078 0.000 1.145 113 W HN 0.170 nan 8.180 nan 0.000 0.502 114 F N 0.201 120.085 119.950 -0.110 0.000 2.134 114 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 114 F C 2.447 178.147 175.800 -0.167 0.000 1.097 114 F CA 1.326 59.166 58.000 -0.267 0.000 1.264 114 F CB -1.623 37.272 39.000 -0.174 0.000 1.001 114 F HN -0.283 nan 8.300 nan 0.000 0.479 115 V N 0.159 120.121 119.914 0.080 0.000 2.295 115 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 115 V C 2.711 178.811 176.094 0.009 0.000 1.049 115 V CA 2.055 64.368 62.300 0.022 0.000 1.024 115 V CB -1.510 30.306 31.823 -0.011 0.000 0.648 115 V HN 0.446 nan 8.190 nan 0.000 0.447 116 G N -0.427 108.382 108.800 0.016 0.000 2.418 116 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 116 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 116 G C 1.869 176.794 174.900 0.042 0.000 1.158 116 G CA 1.441 46.568 45.100 0.045 0.000 0.771 116 G HN 0.544 nan 8.290 nan 0.000 0.545 117 R N 0.462 120.969 120.500 0.011 0.000 2.075 117 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 117 R C 2.277 178.558 176.300 -0.032 0.000 1.126 117 R CA 2.084 58.170 56.100 -0.025 0.000 0.963 117 R CB -1.073 29.141 30.300 -0.144 0.000 0.858 117 R HN 0.492 nan 8.270 nan 0.000 0.435 118 E N 0.451 120.628 120.200 -0.039 0.000 2.106 118 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 118 E C 2.202 178.790 176.600 -0.019 0.000 0.984 118 E CA 1.447 57.823 56.400 -0.040 0.000 0.806 118 E CB -0.008 29.667 29.700 -0.042 0.000 0.750 118 E HN 0.601 nan 8.360 nan 0.000 0.458 119 Q N 0.552 120.348 119.800 -0.006 0.000 2.096 119 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 119 Q C 2.126 178.129 176.000 0.005 0.000 0.982 119 Q CA 1.732 57.536 55.803 0.001 0.000 0.850 119 Q CB -0.309 28.434 28.738 0.009 0.000 0.901 119 Q HN 0.534 nan 8.270 nan 0.000 0.422 120 E N 0.397 120.604 120.200 0.011 0.000 2.031 120 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 120 E C 2.068 178.671 176.600 0.006 0.000 0.994 120 E CA 0.830 57.240 56.400 0.016 0.000 0.800 120 E CB -0.212 29.506 29.700 0.029 0.000 0.752 120 E HN 0.203 nan 8.360 nan 0.000 0.447 121 R N 1.032 121.529 120.500 -0.005 0.000 2.249 121 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 121 R C 1.598 177.891 176.300 -0.012 0.000 1.121 121 R CA 1.121 57.213 56.100 -0.013 0.000 0.997 121 R CB 0.086 30.368 30.300 -0.030 0.000 0.867 121 R HN 0.027 nan 8.270 nan 0.000 0.465 122 R N -1.386 119.109 120.500 -0.009 0.000 2.334 122 R HA 0.146 4.486 4.340 -0.000 0.000 0.216 122 R C 0.809 177.108 176.300 -0.002 0.000 0.905 122 R CA 0.511 56.606 56.100 -0.008 0.000 1.064 122 R CB 0.918 31.213 30.300 -0.009 0.000 1.046 122 R HN 0.435 nan 8.270 nan 0.000 0.508 123 G N -0.454 108.347 108.800 0.001 0.000 2.176 123 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.253 123 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.253 123 G C 0.177 175.081 174.900 0.007 0.000 0.979 123 G CA 0.386 45.489 45.100 0.005 0.000 0.641 123 G HN 0.690 nan 8.290 nan 0.000 0.530 124 H N 0.000 119.074 119.070 0.007 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.054 56.048 0.009 0.000 1.023 124 H CB 0.000 29.766 29.762 0.006 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496