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 3cfi_1_J DATA FIRST_RESID 28 DATA SEQUENCE INTVGYLEQK MFAAMVADNQ MAMVMLNPKN LKASNGEEEL AGQTWYWKVA DATA SEQUENCE PVATTQPLLK AFDVSVAAEK QASPIITVRS Y 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.131 176.117 0.024 0.000 1.063 28 I CA 0.000 61.312 61.300 0.020 0.000 1.566 28 I CB 0.000 38.009 38.000 0.015 0.000 1.214 29 N N 0.971 119.691 118.700 0.034 0.000 2.364 29 N HA 0.738 5.466 4.740 -0.020 0.000 0.264 29 N C -0.155 175.379 175.510 0.040 0.000 1.263 29 N CA 0.263 53.339 53.050 0.043 0.000 0.959 29 N CB 0.735 39.265 38.487 0.071 0.000 1.204 29 N HN 0.268 nan 8.380 nan 0.000 0.550 30 T N -3.700 110.876 114.554 0.037 0.000 2.893 30 T HA 0.409 4.747 4.350 -0.020 0.000 0.293 30 T C -0.544 174.178 174.700 0.037 0.000 1.027 30 T CA -1.008 61.105 62.100 0.021 0.000 0.988 30 T CB 0.883 69.741 68.868 -0.016 0.000 1.043 30 T HN 0.287 nan 8.240 nan 0.000 0.461 31 V N 3.039 122.993 119.914 0.066 0.000 2.056 31 V HA 0.424 4.532 4.120 -0.020 0.000 0.267 31 V C 1.476 177.590 176.094 0.033 0.000 1.535 31 V CA -0.112 62.266 62.300 0.131 0.000 1.475 31 V CB -0.300 31.605 31.823 0.136 0.000 1.441 31 V HN 1.174 nan 8.190 nan 0.000 0.500 32 G N -0.041 108.692 108.800 -0.113 0.000 3.383 32 G HA2 0.029 3.977 3.960 -0.020 0.000 0.251 32 G HA3 0.029 3.977 3.960 -0.020 0.000 0.251 32 G C 0.604 175.404 174.900 -0.165 0.000 1.203 32 G CA 0.006 45.033 45.100 -0.122 0.000 0.852 32 G HN 0.625 nan 8.290 nan 0.000 0.531 33 Y N -0.008 120.319 120.300 0.046 0.000 2.490 33 Y HA 0.219 4.752 4.550 -0.029 0.000 0.285 33 Y C 2.463 178.374 175.900 0.019 0.000 1.117 33 Y CA 0.053 58.183 58.100 0.051 0.000 1.262 33 Y CB 0.025 38.510 38.460 0.041 0.000 1.043 33 Y HN 0.151 nan 8.280 nan 0.000 0.553 34 L N -0.059 121.238 121.223 0.123 0.000 2.046 34 L HA -0.223 4.105 4.340 -0.020 0.000 0.208 34 L C 2.174 178.990 176.870 -0.090 0.000 1.077 34 L CA 1.568 56.417 54.840 0.015 0.000 0.747 34 L CB -0.453 41.603 42.059 -0.005 0.000 0.896 34 L HN 0.267 nan 8.230 nan 0.000 0.432 35 E N -0.249 119.895 120.200 -0.093 0.000 2.038 35 E HA -0.326 4.012 4.350 -0.020 0.000 0.195 35 E C 2.167 178.657 176.600 -0.183 0.000 1.000 35 E CA 1.491 57.742 56.400 -0.248 0.000 0.803 35 E CB -0.164 29.563 29.700 0.045 0.000 0.750 35 E HN 0.471 nan 8.360 nan 0.000 0.448 36 Q N 1.238 121.121 119.800 0.138 0.000 2.096 36 Q HA -0.239 4.089 4.340 -0.020 0.000 0.204 36 Q C 2.144 178.207 176.000 0.106 0.000 0.982 36 Q CA 1.644 57.645 55.803 0.330 0.000 0.850 36 Q CB 0.023 28.983 28.738 0.369 0.000 0.901 36 Q HN 0.043 nan 8.270 nan 0.000 0.422 37 K N -0.108 120.308 120.400 0.028 0.000 2.057 37 K HA -0.174 4.135 4.320 -0.020 0.000 0.207 37 K C 2.117 178.639 176.600 -0.129 0.000 1.049 37 K CA 1.539 57.809 56.287 -0.029 0.000 0.931 37 K CB -0.118 32.375 32.500 -0.011 0.000 0.714 37 K HN 0.285 nan 8.250 nan 0.000 0.440 38 M N -0.352 119.107 119.600 -0.235 0.000 2.123 38 M HA -0.091 4.378 4.480 -0.020 0.000 0.263 38 M C 1.368 177.509 176.300 -0.265 0.000 1.069 38 M CA 1.471 56.594 55.300 -0.296 0.000 1.133 38 M CB 0.024 32.356 32.600 -0.447 0.000 1.356 38 M HN 0.047 nan 8.290 nan 0.000 0.415 39 F N 0.476 120.318 119.950 -0.180 0.000 2.234 39 F HA 0.039 4.551 4.527 -0.024 0.000 0.299 39 F C 2.636 177.967 175.800 -0.781 0.000 1.087 39 F CA 0.950 58.737 58.000 -0.355 0.000 1.340 39 F CB -1.581 37.328 39.000 -0.152 0.000 1.031 39 F HN 0.221 nan 8.300 nan 0.000 0.500 40 A N 0.105 122.529 122.820 -0.661 0.000 1.930 40 A HA 0.005 4.314 4.320 -0.020 0.000 0.217 40 A C 2.460 179.860 177.584 -0.307 0.000 1.175 40 A CA 1.641 53.291 52.037 -0.645 0.000 0.627 40 A CB -1.191 17.616 19.000 -0.323 0.000 0.815 40 A HN 0.275 nan 8.150 nan 0.000 0.443 41 A N -0.638 122.061 122.820 -0.202 0.000 1.930 41 A HA -0.084 4.224 4.320 -0.020 0.000 0.217 41 A C 2.233 179.748 177.584 -0.116 0.000 1.175 41 A CA 1.714 53.678 52.037 -0.122 0.000 0.627 41 A CB -0.509 18.435 19.000 -0.093 0.000 0.815 41 A HN 0.526 nan 8.150 nan 0.000 0.443 42 M N -0.800 118.725 119.600 -0.126 0.000 2.117 42 M HA -0.135 4.333 4.480 -0.020 0.000 0.262 42 M C 2.099 178.327 176.300 -0.119 0.000 1.065 42 M CA 1.418 56.666 55.300 -0.087 0.000 1.114 42 M CB -0.394 32.192 32.600 -0.023 0.000 1.361 42 M HN 0.259 nan 8.290 nan 0.000 0.408 43 V N 0.279 120.076 119.914 -0.196 0.000 2.343 43 V HA -0.255 3.853 4.120 -0.020 0.000 0.247 43 V C 2.603 178.615 176.094 -0.138 0.000 1.051 43 V CA 1.988 64.183 62.300 -0.175 0.000 1.036 43 V CB -1.248 30.436 31.823 -0.231 0.000 0.654 43 V HN 0.527 nan 8.190 nan 0.000 0.451 44 A N -0.054 122.701 122.820 -0.108 0.000 1.908 44 A HA -0.263 4.045 4.320 -0.020 0.000 0.218 44 A C 1.982 179.525 177.584 -0.067 0.000 1.181 44 A CA 2.106 54.106 52.037 -0.062 0.000 0.627 44 A CB -0.631 18.350 19.000 -0.031 0.000 0.818 44 A HN 0.542 nan 8.150 nan 0.000 0.445 45 D N 0.175 120.534 120.400 -0.069 0.000 2.117 45 D HA -0.124 4.504 4.640 -0.020 0.000 0.197 45 D C 1.689 177.945 176.300 -0.072 0.000 0.987 45 D CA 1.198 55.165 54.000 -0.054 0.000 0.829 45 D CB -0.402 40.370 40.800 -0.047 0.000 0.961 45 D HN 0.373 nan 8.370 nan 0.000 0.460 46 N N 0.618 119.256 118.700 -0.102 0.000 2.120 46 N HA -0.122 4.606 4.740 -0.020 0.000 0.188 46 N C 1.779 177.176 175.510 -0.187 0.000 1.024 46 N CA 0.839 53.814 53.050 -0.125 0.000 0.852 46 N CB -0.173 38.238 38.487 -0.127 0.000 1.003 46 N HN 0.268 nan 8.380 nan 0.000 0.424 47 Q N 0.321 119.958 119.800 -0.271 0.000 2.172 47 Q HA 0.097 4.425 4.340 -0.020 0.000 0.200 47 Q C 2.124 177.984 176.000 -0.232 0.000 0.964 47 Q CA 0.570 56.123 55.803 -0.418 0.000 0.855 47 Q CB -0.252 28.082 28.738 -0.673 0.000 0.918 47 Q HN 0.477 nan 8.270 nan 0.000 0.444 48 M N 0.058 119.609 119.600 -0.081 0.000 2.149 48 M HA -0.161 4.307 4.480 -0.020 0.000 0.261 48 M C 2.159 178.482 176.300 0.037 0.000 1.064 48 M CA 1.641 56.987 55.300 0.077 0.000 1.102 48 M CB -0.313 32.346 32.600 0.099 0.000 1.369 48 M HN 0.177 nan 8.290 nan 0.000 0.408 49 A N -0.455 122.347 122.820 -0.029 0.000 1.930 49 A HA -0.164 4.144 4.320 -0.020 0.000 0.217 49 A C 2.010 179.555 177.584 -0.066 0.000 1.175 49 A CA 1.414 53.432 52.037 -0.032 0.000 0.627 49 A CB -0.452 18.523 19.000 -0.041 0.000 0.815 49 A HN 0.408 nan 8.150 nan 0.000 0.443 50 M N 0.082 119.609 119.600 -0.122 0.000 2.132 50 M HA -0.104 4.364 4.480 -0.020 0.000 0.263 50 M C 2.047 178.255 176.300 -0.152 0.000 1.065 50 M CA 1.808 57.022 55.300 -0.144 0.000 1.122 50 M CB -0.365 32.106 32.600 -0.215 0.000 1.365 50 M HN 0.403 nan 8.290 nan 0.000 0.411 51 V N -2.777 117.011 119.914 -0.209 0.000 2.667 51 V HA -0.161 3.948 4.120 -0.020 0.000 0.252 51 V C 2.072 178.042 176.094 -0.207 0.000 1.065 51 V CA 1.161 63.283 62.300 -0.296 0.000 1.083 51 V CB -0.982 30.465 31.823 -0.627 0.000 0.692 51 V HN 0.412 nan 8.190 nan 0.000 0.468 52 M N -0.131 119.417 119.600 -0.086 0.000 2.476 52 M HA 0.108 4.576 4.480 -0.020 0.000 0.262 52 M C 2.078 178.367 176.300 -0.020 0.000 1.079 52 M CA 1.325 56.623 55.300 -0.002 0.000 1.104 52 M CB -0.746 31.887 32.600 0.054 0.000 1.409 52 M HN 0.419 nan 8.290 nan 0.000 0.467 53 L N 1.013 122.210 121.223 -0.044 0.000 2.201 53 L HA -0.139 4.189 4.340 -0.020 0.000 0.212 53 L C 0.634 177.484 176.870 -0.033 0.000 1.105 53 L CA 0.745 55.565 54.840 -0.034 0.000 0.775 53 L CB -0.352 41.683 42.059 -0.041 0.000 0.913 53 L HN 0.417 nan 8.230 nan 0.000 0.440 54 N N -1.478 117.192 118.700 -0.049 0.000 2.750 54 N HA 0.162 4.890 4.740 -0.020 0.000 0.253 54 N C -2.331 173.147 175.510 -0.053 0.000 1.408 54 N CA -1.458 51.567 53.050 -0.042 0.000 0.780 54 N CB 0.539 39.002 38.487 -0.039 0.000 1.191 54 N HN -0.104 nan 8.380 nan 0.000 0.511 55 P HA -0.104 nan 4.420 nan 0.000 0.221 55 P C 0.350 177.641 177.300 -0.015 0.000 1.150 55 P CA 0.934 64.020 63.100 -0.022 0.000 0.800 55 P CB 0.757 32.470 31.700 0.021 0.000 0.787 56 K N -0.140 120.254 120.400 -0.010 0.000 2.258 56 K HA 0.022 4.330 4.320 -0.020 0.000 0.264 56 K C 0.750 177.342 176.600 -0.015 0.000 1.007 56 K CA -0.034 56.250 56.287 -0.005 0.000 0.941 56 K CB 0.214 32.714 32.500 -0.001 0.000 0.966 56 K HN -0.199 nan 8.250 nan 0.000 0.480 57 N N 0.855 119.550 118.700 -0.009 0.000 3.268 57 N HA -0.384 4.344 4.740 -0.020 0.000 0.220 57 N C 0.862 176.358 175.510 -0.023 0.000 0.158 57 N CA 1.982 55.025 53.050 -0.011 0.000 3.693 57 N CB -0.981 37.499 38.487 -0.011 0.000 1.061 57 N HN 0.672 nan 8.380 nan 0.000 0.266 58 L N -1.330 119.867 121.223 -0.044 0.000 3.461 58 L HA -0.416 3.913 4.340 -0.020 0.000 0.094 58 L C -0.377 176.454 176.870 -0.065 0.000 4.424 58 L CA 3.499 58.288 54.840 -0.084 0.000 0.523 58 L CB -1.533 40.470 42.059 -0.093 0.000 3.542 58 L HN 0.758 nan 8.230 nan 0.000 0.792 59 K N -1.636 118.744 120.400 -0.032 0.000 1.857 59 K HA 0.089 4.397 4.320 -0.020 0.000 0.673 59 K C -0.153 176.448 176.600 0.002 0.000 2.567 59 K CA 0.798 57.080 56.287 -0.008 0.000 1.857 59 K CB -1.329 31.172 32.500 0.002 0.000 2.792 59 K HN 1.290 nan 8.250 nan 0.000 0.151 60 A N 1.906 124.738 122.820 0.021 0.000 2.621 60 A HA 0.457 4.765 4.320 -0.020 0.000 0.329 60 A C 0.154 177.767 177.584 0.049 0.000 1.458 60 A CA 0.277 52.337 52.037 0.040 0.000 1.052 60 A CB 0.019 19.039 19.000 0.034 0.000 1.142 60 A HN 0.578 nan 8.150 nan 0.000 0.523 61 S N 2.055 117.811 115.700 0.093 0.000 2.722 61 S HA 0.825 5.283 4.470 -0.020 0.000 0.292 61 S C -0.393 174.246 174.600 0.065 0.000 1.135 61 S CA -0.559 57.706 58.200 0.108 0.000 1.003 61 S CB 1.257 64.587 63.200 0.217 0.000 1.067 61 S HN 0.917 nan 8.310 nan 0.000 0.546 62 N N -1.451 117.126 118.700 -0.206 0.000 2.591 62 N HA 0.832 5.560 4.740 -0.020 0.000 0.263 62 N C -0.405 174.400 175.510 -1.174 0.000 1.308 62 N CA -0.522 52.122 53.050 -0.678 0.000 0.837 62 N CB 1.207 39.495 38.487 -0.332 0.000 1.548 62 N HN 1.034 nan 8.380 nan 0.000 0.493 63 G N -0.709 106.967 108.800 -1.873 0.000 2.435 63 G HA2 0.472 4.420 3.960 -0.020 0.000 0.296 63 G HA3 0.472 4.420 3.960 -0.020 0.000 0.296 63 G C -1.971 172.309 174.900 -1.034 0.000 1.240 63 G CA -0.660 43.687 45.100 -1.255 0.000 0.872 63 G HN 0.759 nan 8.290 nan 0.000 0.480 64 E N -0.510 119.534 120.200 -0.261 0.000 2.317 64 E HA 0.560 4.898 4.350 -0.020 0.000 0.270 64 E C -1.538 175.233 176.600 0.286 0.000 0.885 64 E CA -0.547 55.831 56.400 -0.036 0.000 0.760 64 E CB 2.588 32.214 29.700 -0.124 0.000 1.227 64 E HN 0.442 nan 8.360 nan 0.000 0.434 65 E N 2.629 122.990 120.200 0.267 0.000 2.263 65 E HA 0.182 4.520 4.350 -0.020 0.000 0.268 65 E C -1.531 175.181 176.600 0.187 0.000 0.884 65 E CA -0.669 55.876 56.400 0.241 0.000 0.766 65 E CB 1.566 31.422 29.700 0.260 0.000 1.196 65 E HN 0.290 nan 8.360 nan 0.000 0.416 66 E N 3.996 124.259 120.200 0.104 0.000 2.194 66 E HA 0.429 4.767 4.350 -0.020 0.000 0.284 66 E C -1.511 175.156 176.600 0.112 0.000 1.035 66 E CA -0.188 56.252 56.400 0.067 0.000 0.836 66 E CB 0.780 30.483 29.700 0.006 0.000 1.070 66 E HN 0.471 nan 8.360 nan 0.000 0.401 67 L N 3.089 124.425 121.223 0.188 0.000 2.513 67 L HA 0.574 4.902 4.340 -0.020 0.000 0.261 67 L C -0.622 176.276 176.870 0.047 0.000 0.945 67 L CA -0.111 54.807 54.840 0.130 0.000 0.848 67 L CB 1.542 43.688 42.059 0.145 0.000 1.334 67 L HN 0.673 nan 8.230 nan 0.000 0.407 68 A N 3.111 125.812 122.820 -0.199 0.000 2.832 68 A HA 0.018 4.326 4.320 -0.020 0.000 0.280 68 A C 1.245 178.691 177.584 -0.230 0.000 1.464 68 A CA 1.414 53.187 52.037 -0.440 0.000 0.804 68 A CB -2.405 15.801 19.000 -1.323 0.000 1.020 68 A HN 2.554 nan 8.150 nan 0.000 0.563 69 G N -2.210 106.514 108.800 -0.127 0.000 2.249 69 G HA2 -0.083 3.865 3.960 -0.020 0.000 0.273 69 G HA3 -0.083 3.865 3.960 -0.020 0.000 0.273 69 G C -0.161 174.662 174.900 -0.129 0.000 1.036 69 G CA 1.510 46.549 45.100 -0.101 0.000 0.824 69 G HN 2.064 nan 8.290 nan 0.000 0.504 70 Q N -0.842 118.858 119.800 -0.166 0.000 2.391 70 Q HA 0.551 4.879 4.340 -0.020 0.000 0.279 70 Q C -0.618 175.096 176.000 -0.477 0.000 1.028 70 Q CA -0.565 55.034 55.803 -0.340 0.000 0.836 70 Q CB 1.362 29.824 28.738 -0.461 0.000 1.414 70 Q HN 0.186 nan 8.270 nan 0.000 0.397 71 T N 2.157 116.392 114.554 -0.532 0.000 2.817 71 T HA 0.426 4.764 4.350 -0.020 0.000 0.293 71 T C -1.233 173.016 174.700 -0.752 0.000 0.964 71 T CA 0.023 61.813 62.100 -0.517 0.000 1.085 71 T CB 0.192 68.798 68.868 -0.436 0.000 0.921 71 T HN 0.331 nan 8.240 nan 0.000 0.502 72 W N 2.176 123.318 121.300 -0.262 0.000 2.600 72 W HA 0.498 5.145 4.660 -0.022 0.000 0.325 72 W C -1.091 175.309 176.519 -0.198 0.000 1.034 72 W CA -1.100 56.174 57.345 -0.119 0.000 1.226 72 W CB 0.977 30.465 29.460 0.046 0.000 1.379 72 W HN 0.602 nan 8.180 nan 0.000 0.466 73 Y N 4.318 124.800 120.300 0.304 0.000 2.353 73 Y HA 0.299 4.857 4.550 0.013 0.000 0.340 73 Y C 0.288 176.301 175.900 0.189 0.000 0.972 73 Y CA -1.228 56.947 58.100 0.125 0.000 1.157 73 Y CB 0.553 39.034 38.460 0.035 0.000 1.157 73 Y HN 0.372 nan 8.280 nan 0.000 0.495 74 W N 2.672 124.101 121.300 0.215 0.000 2.639 74 W HA 0.786 5.437 4.660 -0.016 0.000 0.347 74 W C -1.621 174.970 176.519 0.120 0.000 1.067 74 W CA -1.333 56.102 57.345 0.150 0.000 1.218 74 W CB 1.303 30.825 29.460 0.102 0.000 1.393 74 W HN 0.364 nan 8.180 nan 0.000 0.557 75 K N 2.005 122.667 120.400 0.436 0.000 2.482 75 K HA 0.476 4.785 4.320 -0.020 0.000 0.251 75 K C -1.273 175.575 176.600 0.414 0.000 0.936 75 K CA -0.994 55.479 56.287 0.309 0.000 0.791 75 K CB 3.034 35.617 32.500 0.139 0.000 1.213 75 K HN 0.263 nan 8.250 nan 0.000 0.428 76 V N 1.722 121.891 119.914 0.425 0.000 2.394 76 V HA 0.616 4.724 4.120 -0.020 0.000 0.282 76 V C -0.424 175.778 176.094 0.180 0.000 1.031 76 V CA -0.711 61.753 62.300 0.274 0.000 0.881 76 V CB 1.296 33.226 31.823 0.178 0.000 0.982 76 V HN 0.902 nan 8.190 nan 0.000 0.451 77 A N 6.970 129.893 122.820 0.171 0.000 2.375 77 A HA 0.831 5.139 4.320 -0.020 0.000 0.291 77 A C -2.885 174.779 177.584 0.133 0.000 1.160 77 A CA -1.724 50.386 52.037 0.120 0.000 0.747 77 A CB 1.316 20.373 19.000 0.095 0.000 1.170 77 A HN 0.621 nan 8.150 nan 0.000 0.458 78 P HA 0.240 nan 4.420 nan 0.000 0.267 78 P C -0.558 176.779 177.300 0.062 0.000 1.200 78 P CA 0.164 63.327 63.100 0.105 0.000 0.772 78 P CB 0.764 32.503 31.700 0.065 0.000 0.855 79 V N 2.036 121.971 119.914 0.036 0.000 2.588 79 V HA 0.564 4.672 4.120 -0.020 0.000 0.304 79 V C 0.278 176.370 176.094 -0.003 0.000 1.042 79 V CA -1.128 61.172 62.300 -0.001 0.000 0.877 79 V CB 1.577 33.371 31.823 -0.048 0.000 0.996 79 V HN 0.665 nan 8.190 nan 0.000 0.425 80 A N 2.941 125.766 122.820 0.009 0.000 2.498 80 A HA 0.610 4.918 4.320 -0.020 0.000 0.239 80 A C 0.339 177.936 177.584 0.020 0.000 1.068 80 A CA 0.374 52.422 52.037 0.017 0.000 0.766 80 A CB 0.490 19.502 19.000 0.019 0.000 1.003 80 A HN 1.024 nan 8.150 nan 0.000 0.497 81 T N 0.199 114.773 114.554 0.033 0.000 3.295 81 T HA 0.404 4.742 4.350 -0.020 0.000 0.331 81 T C 0.673 175.404 174.700 0.052 0.000 1.142 81 T CA 0.175 62.307 62.100 0.054 0.000 1.078 81 T CB 0.708 69.627 68.868 0.084 0.000 1.150 81 T HN 1.110 nan 8.240 nan 0.000 0.465 82 T N 1.806 116.388 114.554 0.047 0.000 3.148 82 T HA 0.202 4.540 4.350 -0.020 0.000 0.253 82 T C 0.678 175.401 174.700 0.038 0.000 1.134 82 T CA 0.148 62.270 62.100 0.037 0.000 1.051 82 T CB -0.162 68.723 68.868 0.029 0.000 0.959 82 T HN 0.648 nan 8.240 nan 0.000 0.525 83 Q N 2.957 122.788 119.800 0.051 0.000 2.327 83 Q HA 0.309 4.637 4.340 -0.020 0.000 0.254 83 Q C -2.429 173.600 176.000 0.048 0.000 0.952 83 Q CA -2.119 53.712 55.803 0.047 0.000 0.884 83 Q CB 0.533 29.304 28.738 0.056 0.000 1.224 83 Q HN 0.279 nan 8.270 nan 0.000 0.422 84 P HA -0.021 nan 4.420 nan 0.000 0.276 84 P C 0.382 177.707 177.300 0.041 0.000 1.235 84 P CA 0.132 63.252 63.100 0.034 0.000 0.772 84 P CB 1.259 32.973 31.700 0.024 0.000 0.871 85 L N 0.993 122.242 121.223 0.043 0.000 3.417 85 L HA -0.271 4.057 4.340 -0.020 0.000 0.368 85 L C 0.280 177.192 176.870 0.069 0.000 0.810 85 L CA 0.965 55.834 54.840 0.049 0.000 3.108 85 L CB -1.252 40.831 42.059 0.040 0.000 0.687 85 L HN 0.290 nan 8.230 nan 0.000 0.756 86 L N 1.745 123.018 121.223 0.084 0.000 2.700 86 L HA -0.098 4.231 4.340 -0.020 0.000 0.276 86 L C 0.602 177.547 176.870 0.125 0.000 1.200 86 L CA 0.982 55.902 54.840 0.134 0.000 0.951 86 L CB -0.117 42.043 42.059 0.168 0.000 1.226 86 L HN 0.143 nan 8.230 nan 0.000 0.489 87 K N 4.176 124.646 120.400 0.116 0.000 2.626 87 K HA 0.519 4.827 4.320 -0.020 0.000 0.223 87 K C -0.459 176.174 176.600 0.056 0.000 0.992 87 K CA -0.467 55.871 56.287 0.085 0.000 1.024 87 K CB 1.080 33.638 32.500 0.097 0.000 1.225 87 K HN 0.597 nan 8.250 nan 0.000 0.498 88 A N 3.129 125.886 122.820 -0.105 0.000 2.351 88 A HA 0.630 4.938 4.320 -0.020 0.000 0.257 88 A C -0.571 176.951 177.584 -0.104 0.000 1.087 88 A CA -0.264 51.540 52.037 -0.388 0.000 0.798 88 A CB -0.060 18.488 19.000 -0.754 0.000 1.033 88 A HN 0.690 nan 8.150 nan 0.000 0.488 89 F N -1.055 118.766 119.950 -0.215 0.000 2.654 89 F HA 0.621 5.135 4.527 -0.022 0.000 0.308 89 F C -1.323 174.420 175.800 -0.096 0.000 1.108 89 F CA -1.372 56.560 58.000 -0.113 0.000 0.957 89 F CB 1.375 40.339 39.000 -0.060 0.000 1.309 89 F HN 0.343 nan 8.300 nan 0.000 0.446 90 D N 2.304 122.790 120.400 0.145 0.000 2.303 90 D HA 0.444 5.072 4.640 -0.020 0.000 0.236 90 D C -0.841 175.581 176.300 0.203 0.000 1.068 90 D CA -0.181 53.869 54.000 0.084 0.000 0.830 90 D CB 2.612 43.443 40.800 0.053 0.000 1.109 90 D HN 0.432 nan 8.370 nan 0.000 0.496 91 V N 2.571 122.594 119.914 0.182 0.000 2.383 91 V HA 0.334 4.442 4.120 -0.020 0.000 0.275 91 V C 0.372 176.552 176.094 0.143 0.000 1.036 91 V CA -0.424 61.991 62.300 0.193 0.000 0.889 91 V CB 1.169 33.091 31.823 0.164 0.000 0.985 91 V HN 0.607 nan 8.190 nan 0.000 0.459 92 S N 4.617 120.425 115.700 0.180 0.000 2.513 92 S HA 0.867 5.325 4.470 -0.020 0.000 0.299 92 S C -0.734 173.998 174.600 0.219 0.000 1.087 92 S CA -0.705 57.591 58.200 0.159 0.000 1.012 92 S CB 1.980 65.261 63.200 0.135 0.000 1.044 92 S HN 1.170 nan 8.310 nan 0.000 0.485 93 V N -0.238 119.794 119.914 0.196 0.000 2.656 93 V HA 1.008 5.116 4.120 -0.020 0.000 0.307 93 V C -0.335 175.929 176.094 0.282 0.000 1.051 93 V CA -0.521 61.938 62.300 0.265 0.000 0.893 93 V CB 0.968 32.913 31.823 0.204 0.000 0.999 93 V HN 1.529 nan 8.190 nan 0.000 0.426 94 A N 3.625 126.670 122.820 0.376 0.000 2.423 94 A HA 0.979 5.287 4.320 -0.020 0.000 0.304 94 A C 0.748 178.638 177.584 0.509 0.000 1.104 94 A CA -0.277 51.978 52.037 0.363 0.000 0.757 94 A CB 1.848 20.992 19.000 0.239 0.000 1.313 94 A HN 2.106 nan 8.150 nan 0.000 0.423 95 A N -0.005 123.050 122.820 0.391 0.000 2.030 95 A HA 0.419 4.727 4.320 -0.020 0.000 0.215 95 A C 0.650 178.353 177.584 0.198 0.000 1.164 95 A CA 1.060 53.243 52.037 0.244 0.000 0.697 95 A CB -0.075 19.031 19.000 0.178 0.000 0.827 95 A HN 0.725 nan 8.150 nan 0.000 0.457 96 E N -1.754 118.534 120.200 0.147 0.000 2.281 96 E HA 0.480 4.818 4.350 -0.020 0.000 0.262 96 E C 0.519 176.863 176.600 -0.427 0.000 0.933 96 E CA -0.538 55.841 56.400 -0.036 0.000 0.809 96 E CB 1.580 31.249 29.700 -0.052 0.000 1.242 96 E HN 0.064 nan 8.360 nan 0.000 0.418 97 K N 0.574 120.454 120.400 -0.867 0.000 2.034 97 K HA -0.188 4.120 4.320 -0.020 0.000 0.214 97 K C 1.109 177.417 176.600 -0.486 0.000 1.051 97 K CA 1.950 57.578 56.287 -1.099 0.000 0.931 97 K CB 0.186 32.292 32.500 -0.657 0.000 0.715 97 K HN 0.312 nan 8.250 nan 0.000 0.446 98 Q N -0.590 119.045 119.800 -0.275 0.000 2.282 98 Q HA 0.306 4.634 4.340 -0.020 0.000 0.206 98 Q C 0.008 175.959 176.000 -0.082 0.000 0.878 98 Q CA 0.399 56.114 55.803 -0.147 0.000 0.944 98 Q CB 0.730 29.403 28.738 -0.109 0.000 1.100 98 Q HN 0.316 nan 8.270 nan 0.000 0.509 99 A N 1.239 124.018 122.820 -0.069 0.000 2.406 99 A HA 0.327 4.635 4.320 -0.020 0.000 0.243 99 A C 0.335 177.934 177.584 0.024 0.000 1.082 99 A CA -0.192 51.842 52.037 -0.006 0.000 0.786 99 A CB 0.405 19.421 19.000 0.025 0.000 1.029 99 A HN 0.140 nan 8.150 nan 0.000 0.495 100 S N 1.998 117.721 115.700 0.037 0.000 2.585 100 S HA 0.397 4.855 4.470 -0.020 0.000 0.273 100 S C -2.173 172.476 174.600 0.082 0.000 1.339 100 S CA -0.577 57.653 58.200 0.050 0.000 1.028 100 S CB 0.089 63.313 63.200 0.040 0.000 0.906 100 S HN 0.672 nan 8.310 nan 0.000 0.528 101 P HA 0.246 nan 4.420 nan 0.000 0.271 101 P C 0.186 177.553 177.300 0.111 0.000 1.216 101 P CA -0.190 62.981 63.100 0.119 0.000 0.776 101 P CB 0.459 32.224 31.700 0.110 0.000 0.881 102 I N 1.877 122.532 120.570 0.141 0.000 2.876 102 I HA 0.086 4.244 4.170 -0.020 0.000 0.264 102 I C 1.364 177.530 176.117 0.081 0.000 1.204 102 I CA 0.856 62.230 61.300 0.123 0.000 1.485 102 I CB 0.085 38.191 38.000 0.177 0.000 1.103 102 I HN 0.317 nan 8.210 nan 0.000 0.446 103 I N -0.664 119.952 120.570 0.077 0.000 2.752 103 I HA 0.329 4.487 4.170 -0.020 0.000 0.295 103 I C -1.339 174.812 176.117 0.056 0.000 1.219 103 I CA -0.159 61.169 61.300 0.047 0.000 1.030 103 I CB 2.257 40.267 38.000 0.017 0.000 1.259 103 I HN -0.248 nan 8.210 nan 0.000 0.423 104 T N 5.997 120.575 114.554 0.041 0.000 2.937 104 T HA 0.545 4.883 4.350 -0.020 0.000 0.297 104 T C -1.117 173.596 174.700 0.021 0.000 0.991 104 T CA -0.470 61.656 62.100 0.043 0.000 0.990 104 T CB 1.771 70.665 68.868 0.043 0.000 0.991 104 T HN 0.255 nan 8.240 nan 0.000 0.440 105 V N 3.193 123.116 119.914 0.015 0.000 2.531 105 V HA 0.557 4.665 4.120 -0.020 0.000 0.301 105 V C 0.086 176.146 176.094 -0.058 0.000 1.034 105 V CA -1.037 61.254 62.300 -0.015 0.000 0.865 105 V CB 2.010 33.824 31.823 -0.015 0.000 0.995 105 V HN 0.757 nan 8.190 nan 0.000 0.424 106 R N 2.694 123.141 120.500 -0.088 0.000 2.404 106 R HA 0.699 5.027 4.340 -0.020 0.000 0.291 106 R C -0.626 175.505 176.300 -0.281 0.000 1.025 106 R CA -0.034 55.946 56.100 -0.200 0.000 0.991 106 R CB 1.219 31.431 30.300 -0.147 0.000 1.053 106 R HN 0.786 nan 8.270 nan 0.000 0.479 107 S N 2.282 117.612 115.700 -0.616 0.000 2.547 107 S HA 0.419 4.877 4.470 -0.020 0.000 0.281 107 S C -1.509 172.638 174.600 -0.756 0.000 1.118 107 S CA -0.637 57.185 58.200 -0.630 0.000 0.947 107 S CB 1.052 63.749 63.200 -0.838 0.000 1.053 107 S HN 0.495 nan 8.310 nan 0.000 0.482 108 Y N 0.000 120.117 120.300 -0.305 0.000 0.000 108 Y HA 0.000 4.539 4.550 -0.019 0.000 0.000 108 Y CA 0.000 58.006 58.100 -0.156 0.000 0.000 108 Y CB 0.000 38.406 38.460 -0.091 0.000 0.000 108 Y HN 0.000 nan 8.280 nan 0.000 0.000