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 1o45_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.491 174.600 -0.182 0.000 1.055 1 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 2 I N 2.756 123.176 120.570 -0.251 0.000 2.361 2 I HA -0.126 4.050 4.170 0.011 0.000 0.251 2 I C 1.915 177.751 176.117 -0.469 0.000 1.133 2 I CA 1.037 62.066 61.300 -0.451 0.000 1.413 2 I CB -0.356 37.266 38.000 -0.630 0.000 1.073 2 I HN 0.653 nan 8.210 nan 0.000 0.424 3 Q N 1.742 121.385 119.800 -0.261 0.000 2.364 3 Q HA 0.003 4.350 4.340 0.011 0.000 0.207 3 Q C 2.342 178.321 176.000 -0.035 0.000 0.970 3 Q CA 1.307 57.108 55.803 -0.003 0.000 0.888 3 Q CB -0.137 28.635 28.738 0.057 0.000 0.951 3 Q HN 0.748 nan 8.270 nan 0.000 0.469 4 A N 1.073 123.816 122.820 -0.129 0.000 2.123 4 A HA -0.036 4.290 4.320 0.011 0.000 0.214 4 A C 0.619 178.070 177.584 -0.221 0.000 1.152 4 A CA 0.188 52.144 52.037 -0.135 0.000 0.728 4 A CB 0.197 19.125 19.000 -0.119 0.000 0.814 4 A HN 0.094 nan 8.150 nan 0.000 0.464 5 E N 1.307 121.283 120.200 -0.373 0.000 2.344 5 E HA 0.021 4.377 4.350 0.011 0.000 0.270 5 E C 0.832 177.132 176.600 -0.499 0.000 1.021 5 E CA -0.011 55.975 56.400 -0.690 0.000 0.887 5 E CB 0.585 29.341 29.700 -1.573 0.000 0.997 5 E HN 0.629 nan 8.360 nan 0.000 0.429 6 E N 4.942 124.896 120.200 -0.411 0.000 2.204 6 E HA -0.189 4.168 4.350 0.011 0.000 0.195 6 E C 1.212 177.830 176.600 0.030 0.000 0.990 6 E CA 1.084 57.386 56.400 -0.164 0.000 0.821 6 E CB -0.238 29.419 29.700 -0.072 0.000 0.750 6 E HN 0.773 nan 8.360 nan 0.000 0.477 7 W N -0.245 121.157 121.300 0.170 0.000 3.256 7 W HA 0.175 4.840 4.660 0.008 0.000 0.269 7 W C -0.050 176.652 176.519 0.306 0.000 1.310 7 W CA -0.930 56.503 57.345 0.146 0.000 1.673 7 W CB -0.723 28.720 29.460 -0.029 0.000 1.115 7 W HN -0.172 nan 8.180 nan 0.000 0.686 8 Y N 2.067 122.508 120.300 0.236 0.000 2.535 8 Y HA 0.236 4.795 4.550 0.014 0.000 0.349 8 Y C 0.190 176.334 175.900 0.407 0.000 0.992 8 Y CA -1.832 56.444 58.100 0.292 0.000 1.248 8 Y CB -0.176 38.274 38.460 -0.016 0.000 1.124 8 Y HN -0.199 nan 8.280 nan 0.000 0.520 9 F N 3.607 123.341 119.950 -0.361 0.000 2.797 9 F HA 0.231 4.764 4.527 0.010 0.000 0.302 9 F C 1.741 177.261 175.800 -0.467 0.000 1.130 9 F CA 0.002 57.813 58.000 -0.313 0.000 1.387 9 F CB -0.693 38.222 39.000 -0.141 0.000 1.107 9 F HN 0.789 nan 8.300 nan 0.000 0.577 10 G N 0.768 109.023 108.800 -0.908 0.000 2.622 10 G HA2 -0.413 3.553 3.960 0.011 0.000 0.307 10 G HA3 -0.413 3.553 3.960 0.011 0.000 0.307 10 G C 0.647 175.465 174.900 -0.137 0.000 1.226 10 G CA 0.251 45.004 45.100 -0.578 0.000 0.997 10 G HN 0.325 nan 8.290 nan 0.000 0.551 11 K N 1.623 122.009 120.400 -0.024 0.000 2.307 11 K HA 0.463 4.789 4.320 0.011 0.000 0.240 11 K C 0.575 177.188 176.600 0.022 0.000 1.214 11 K CA -0.091 56.209 56.287 0.022 0.000 1.149 11 K CB -0.934 31.588 32.500 0.038 0.000 1.668 11 K HN 0.588 nan 8.250 nan 0.000 0.314 12 I N -1.117 119.476 120.570 0.037 0.000 2.797 12 I HA 0.468 4.644 4.170 0.011 0.000 0.307 12 I C 0.243 176.387 176.117 0.044 0.000 1.033 12 I CA -0.937 60.396 61.300 0.054 0.000 1.071 12 I CB 1.821 39.887 38.000 0.111 0.000 1.255 12 I HN 0.130 nan 8.210 nan 0.000 0.445 13 T N 0.373 114.948 114.554 0.035 0.000 2.816 13 T HA 0.286 4.642 4.350 0.011 0.000 0.282 13 T C 0.986 175.694 174.700 0.013 0.000 0.993 13 T CA -0.319 61.791 62.100 0.015 0.000 0.994 13 T CB 1.428 70.301 68.868 0.007 0.000 1.025 13 T HN 0.923 nan 8.240 nan 0.000 0.529 14 R N 0.316 120.798 120.500 -0.030 0.000 2.081 14 R HA -0.073 4.274 4.340 0.011 0.000 0.235 14 R C 2.590 178.889 176.300 -0.001 0.000 1.131 14 R CA 1.277 57.330 56.100 -0.077 0.000 0.960 14 R CB -0.285 29.887 30.300 -0.213 0.000 0.856 14 R HN 0.806 nan 8.270 nan 0.000 0.436 15 R N 0.304 120.803 120.500 -0.001 0.000 2.081 15 R HA -0.194 4.153 4.340 0.011 0.000 0.235 15 R C 2.093 178.420 176.300 0.043 0.000 1.131 15 R CA 1.999 58.112 56.100 0.022 0.000 0.960 15 R CB -0.204 30.103 30.300 0.011 0.000 0.856 15 R HN 0.227 nan 8.270 nan 0.000 0.436 16 E N 0.589 120.815 120.200 0.044 0.000 2.051 16 E HA -0.174 4.183 4.350 0.011 0.000 0.192 16 E C 1.873 178.521 176.600 0.079 0.000 0.991 16 E CA 2.085 58.520 56.400 0.058 0.000 0.799 16 E CB -0.226 29.509 29.700 0.058 0.000 0.748 16 E HN 0.406 nan 8.360 nan 0.000 0.449 17 S N 0.091 115.844 115.700 0.087 0.000 2.370 17 S HA -0.259 4.218 4.470 0.011 0.000 0.226 17 S C 1.907 176.556 174.600 0.082 0.000 1.033 17 S CA 1.533 59.784 58.200 0.086 0.000 1.011 17 S CB -0.544 62.720 63.200 0.107 0.000 0.852 17 S HN 0.429 nan 8.310 nan 0.000 0.457 18 E N 0.907 121.173 120.200 0.110 0.000 2.106 18 E HA -0.093 4.264 4.350 0.011 0.000 0.192 18 E C 2.411 179.043 176.600 0.053 0.000 0.984 18 E CA 0.852 57.301 56.400 0.083 0.000 0.806 18 E CB -0.206 29.557 29.700 0.106 0.000 0.750 18 E HN 0.571 nan 8.360 nan 0.000 0.458 19 R N 0.999 121.531 120.500 0.054 0.000 2.073 19 R HA -0.135 4.211 4.340 0.011 0.000 0.234 19 R C 2.342 178.669 176.300 0.045 0.000 1.134 19 R CA 1.109 57.236 56.100 0.044 0.000 0.952 19 R CB -0.186 30.139 30.300 0.042 0.000 0.850 19 R HN 0.162 nan 8.270 nan 0.000 0.433 20 L N 0.497 121.754 121.223 0.057 0.000 2.083 20 L HA -0.180 4.166 4.340 0.011 0.000 0.209 20 L C 2.344 179.238 176.870 0.039 0.000 1.083 20 L CA 1.086 55.965 54.840 0.064 0.000 0.752 20 L CB -0.275 41.850 42.059 0.110 0.000 0.899 20 L HN 0.279 nan 8.230 nan 0.000 0.433 21 L N -0.689 120.547 121.223 0.022 0.000 2.240 21 L HA -0.084 4.263 4.340 0.011 0.000 0.211 21 L C 1.447 178.326 176.870 0.015 0.000 1.106 21 L CA 0.379 55.222 54.840 0.004 0.000 0.793 21 L CB -0.051 41.994 42.059 -0.022 0.000 0.927 21 L HN 0.214 nan 8.230 nan 0.000 0.446 22 L N 1.040 122.278 121.223 0.024 0.000 2.922 22 L HA 0.069 4.415 4.340 0.011 0.000 0.244 22 L C 0.273 177.162 176.870 0.031 0.000 1.324 22 L CA -0.181 54.677 54.840 0.031 0.000 1.172 22 L CB -0.875 41.203 42.059 0.032 0.000 1.545 22 L HN 0.203 nan 8.230 nan 0.000 0.438 23 N N 0.659 119.374 118.700 0.025 0.000 2.419 23 N HA 0.235 4.982 4.740 0.011 0.000 0.277 23 N C 0.862 176.379 175.510 0.012 0.000 1.006 23 N CA 0.064 53.125 53.050 0.018 0.000 0.923 23 N CB 2.065 40.561 38.487 0.015 0.000 1.140 23 N HN 0.186 nan 8.380 nan 0.000 0.488 24 A N 3.650 126.475 122.820 0.009 0.000 2.084 24 A HA -0.142 4.184 4.320 0.011 0.000 0.221 24 A C 1.550 179.110 177.584 -0.042 0.000 1.161 24 A CA 1.391 53.423 52.037 -0.009 0.000 0.653 24 A CB -0.261 18.734 19.000 -0.008 0.000 0.802 24 A HN 0.862 nan 8.150 nan 0.000 0.457 25 E N -0.005 120.178 120.200 -0.029 0.000 2.435 25 E HA -0.020 4.337 4.350 0.011 0.000 0.195 25 E C -0.361 176.216 176.600 -0.040 0.000 1.029 25 E CA -0.319 56.058 56.400 -0.038 0.000 0.865 25 E CB 0.005 29.691 29.700 -0.023 0.000 0.833 25 E HN 0.469 nan 8.360 nan 0.000 0.510 26 N N 2.810 121.492 118.700 -0.029 0.000 2.420 26 N HA 0.087 4.834 4.740 0.011 0.000 0.262 26 N C -2.180 173.302 175.510 -0.047 0.000 1.144 26 N CA -0.986 52.049 53.050 -0.025 0.000 0.952 26 N CB 0.677 39.160 38.487 -0.006 0.000 1.081 26 N HN 0.070 nan 8.380 nan 0.000 0.480 27 P HA 0.199 nan 4.420 nan 0.000 0.279 27 P C -0.266 176.968 177.300 -0.110 0.000 1.282 27 P CA -0.462 62.580 63.100 -0.096 0.000 0.788 27 P CB 1.175 32.822 31.700 -0.089 0.000 1.139 28 R N -0.689 119.694 120.500 -0.195 0.000 2.623 28 R HA 0.330 4.677 4.340 0.011 0.000 0.271 28 R C 1.283 177.336 176.300 -0.411 0.000 1.043 28 R CA 1.068 56.981 56.100 -0.311 0.000 1.083 28 R CB -0.699 29.290 30.300 -0.518 0.000 0.974 28 R HN 0.905 nan 8.270 nan 0.000 0.436 29 G N 1.654 110.368 108.800 -0.144 0.000 2.175 29 G HA2 -0.271 3.695 3.960 0.011 0.000 0.244 29 G HA3 -0.271 3.695 3.960 0.011 0.000 0.244 29 G C 0.230 175.234 174.900 0.173 0.000 0.982 29 G CA 0.076 45.205 45.100 0.049 0.000 0.641 29 G HN 0.595 nan 8.290 nan 0.000 0.527 30 T N 1.441 116.059 114.554 0.107 0.000 2.928 30 T HA 0.508 4.865 4.350 0.011 0.000 0.305 30 T C -0.020 174.785 174.700 0.176 0.000 1.035 30 T CA 1.136 63.308 62.100 0.120 0.000 1.145 30 T CB 0.388 69.270 68.868 0.023 0.000 0.963 30 T HN 1.162 nan 8.240 nan 0.000 0.545 31 F N 1.894 121.814 119.950 -0.051 0.000 2.745 31 F HA 0.808 5.340 4.527 0.009 0.000 0.316 31 F C -1.969 173.736 175.800 -0.158 0.000 1.155 31 F CA -1.771 56.173 58.000 -0.092 0.000 0.937 31 F CB 1.164 40.113 39.000 -0.084 0.000 1.361 31 F HN 0.501 nan 8.300 nan 0.000 0.472 32 L N -0.159 120.954 121.223 -0.184 0.000 2.622 32 L HA 0.902 5.249 4.340 0.011 0.000 0.258 32 L C -2.000 174.873 176.870 0.005 0.000 0.996 32 L CA -1.097 53.490 54.840 -0.421 0.000 0.858 32 L CB 1.702 43.072 42.059 -1.148 0.000 1.449 32 L HN 0.621 nan 8.230 nan 0.000 0.411 33 V N 1.336 121.339 119.914 0.149 0.000 2.495 33 V HA 0.863 4.989 4.120 0.011 0.000 0.298 33 V C -0.174 176.052 176.094 0.221 0.000 1.031 33 V CA -0.357 62.123 62.300 0.301 0.000 0.871 33 V CB 1.637 33.765 31.823 0.508 0.000 0.988 33 V HN 1.024 nan 8.190 nan 0.000 0.432 34 R N 2.422 123.060 120.500 0.231 0.000 2.869 34 R HA 0.703 5.050 4.340 0.011 0.000 0.263 34 R C -0.899 175.606 176.300 0.342 0.000 1.066 34 R CA -1.039 55.145 56.100 0.139 0.000 0.960 34 R CB 1.891 32.238 30.300 0.079 0.000 1.221 34 R HN 0.512 nan 8.270 nan 0.000 0.474 35 E N 0.877 121.224 120.200 0.245 0.000 2.366 35 E HA 0.087 4.443 4.350 0.011 0.000 0.266 35 E C -0.566 176.098 176.600 0.107 0.000 1.051 35 E CA -0.275 56.251 56.400 0.209 0.000 0.884 35 E CB 1.412 31.192 29.700 0.133 0.000 1.006 35 E HN 0.442 nan 8.360 nan 0.000 0.417 36 S N 1.478 117.205 115.700 0.045 0.000 2.565 36 S HA 0.009 4.486 4.470 0.011 0.000 0.276 36 S C 0.774 175.371 174.600 -0.006 0.000 1.326 36 S CA -0.255 57.955 58.200 0.017 0.000 1.045 36 S CB 0.723 63.918 63.200 -0.008 0.000 0.918 36 S HN 0.481 nan 8.310 nan 0.000 0.505 37 E N 1.764 121.954 120.200 -0.017 0.000 2.216 37 E HA -0.061 4.296 4.350 0.011 0.000 0.192 37 E C 1.713 178.299 176.600 -0.023 0.000 0.988 37 E CA 1.420 57.809 56.400 -0.020 0.000 0.834 37 E CB 0.016 29.697 29.700 -0.031 0.000 0.772 37 E HN 0.929 nan 8.360 nan 0.000 0.479 38 T N -2.031 112.506 114.554 -0.028 0.000 3.033 38 T HA 0.033 4.390 4.350 0.011 0.000 0.248 38 T C 1.157 175.842 174.700 -0.026 0.000 1.040 38 T CA 0.102 62.187 62.100 -0.026 0.000 1.133 38 T CB 0.164 69.015 68.868 -0.028 0.000 0.895 38 T HN -0.180 nan 8.240 nan 0.000 0.465 39 T N 3.009 117.545 114.554 -0.031 0.000 2.801 39 T HA 0.422 4.779 4.350 0.011 0.000 0.306 39 T C -0.352 174.314 174.700 -0.056 0.000 1.020 39 T CA -0.730 61.347 62.100 -0.038 0.000 0.948 39 T CB 1.533 70.379 68.868 -0.035 0.000 0.962 39 T HN 0.406 nan 8.240 nan 0.000 0.465 40 K N 2.220 122.590 120.400 -0.050 0.000 2.448 40 K HA 0.310 4.636 4.320 0.011 0.000 0.278 40 K C 1.377 177.922 176.600 -0.092 0.000 1.009 40 K CA 0.956 57.206 56.287 -0.061 0.000 0.995 40 K CB -0.159 32.318 32.500 -0.039 0.000 0.917 40 K HN 0.780 nan 8.250 nan 0.000 0.481 41 G N 1.508 110.227 108.800 -0.135 0.000 2.189 41 G HA2 -0.296 3.671 3.960 0.011 0.000 0.267 41 G HA3 -0.296 3.671 3.960 0.011 0.000 0.267 41 G C 0.010 174.750 174.900 -0.267 0.000 0.975 41 G CA 0.359 45.351 45.100 -0.180 0.000 0.644 41 G HN 0.958 nan 8.290 nan 0.000 0.537 42 A N -1.013 121.650 122.820 -0.262 0.000 2.354 42 A HA 0.932 5.259 4.320 0.011 0.000 0.321 42 A C -0.598 176.810 177.584 -0.294 0.000 1.125 42 A CA -0.746 51.167 52.037 -0.207 0.000 0.799 42 A CB 1.238 20.191 19.000 -0.078 0.000 1.293 42 A HN 0.638 nan 8.150 nan 0.000 0.452 43 Y N -1.251 119.121 120.300 0.120 0.000 2.630 43 Y HA 0.589 5.147 4.550 0.012 0.000 0.337 43 Y C 0.144 176.127 175.900 0.138 0.000 1.051 43 Y CA -0.732 57.469 58.100 0.169 0.000 1.121 43 Y CB 1.960 40.573 38.460 0.255 0.000 1.299 43 Y HN 0.684 nan 8.280 nan 0.000 0.498 44 C N 1.907 121.406 119.300 0.333 0.000 2.455 44 C HA 0.564 5.031 4.460 0.011 0.000 0.320 44 C C -0.792 174.350 174.990 0.253 0.000 1.226 44 C CA -0.852 58.310 59.018 0.240 0.000 1.569 44 C CB 0.945 28.789 27.740 0.174 0.000 2.200 44 C HN 0.615 nan 8.230 nan 0.000 0.491 45 L N 3.478 124.842 121.223 0.235 0.000 2.272 45 L HA 0.490 4.837 4.340 0.011 0.000 0.284 45 L C -0.041 176.958 176.870 0.215 0.000 1.045 45 L CA 0.650 55.613 54.840 0.205 0.000 0.842 45 L CB 0.610 42.754 42.059 0.140 0.000 1.224 45 L HN 0.699 nan 8.230 nan 0.000 0.430 46 S N 4.073 119.865 115.700 0.153 0.000 2.475 46 S HA 0.726 5.203 4.470 0.011 0.000 0.281 46 S C -0.423 174.195 174.600 0.030 0.000 1.198 46 S CA -0.565 57.657 58.200 0.038 0.000 1.063 46 S CB 1.310 64.557 63.200 0.078 0.000 0.972 46 S HN 0.450 nan 8.310 nan 0.000 0.486 47 V N 2.798 122.702 119.914 -0.016 0.000 2.709 47 V HA 0.568 4.695 4.120 0.011 0.000 0.308 47 V C 0.163 176.262 176.094 0.010 0.000 1.062 47 V CA -0.974 61.370 62.300 0.074 0.000 0.901 47 V CB 2.091 34.027 31.823 0.188 0.000 1.003 47 V HN 0.926 nan 8.190 nan 0.000 0.425 48 S N 2.236 117.956 115.700 0.034 0.000 2.610 48 S HA 0.731 5.208 4.470 0.011 0.000 0.273 48 S C -0.801 173.823 174.600 0.040 0.000 1.274 48 S CA -0.316 57.894 58.200 0.017 0.000 1.023 48 S CB 1.830 65.041 63.200 0.018 0.000 0.962 48 S HN 0.830 nan 8.310 nan 0.000 0.523 49 D N -0.289 120.142 120.400 0.051 0.000 2.596 49 D HA 0.675 5.322 4.640 0.011 0.000 0.262 49 D C -1.895 174.484 176.300 0.132 0.000 1.210 49 D CA -0.581 53.467 54.000 0.079 0.000 0.873 49 D CB 1.774 42.613 40.800 0.066 0.000 1.408 49 D HN 0.517 nan 8.370 nan 0.000 0.441 50 F N 1.494 121.438 119.950 -0.009 0.000 2.604 50 F HA 0.460 4.994 4.527 0.011 0.000 0.316 50 F C -1.903 173.903 175.800 0.010 0.000 1.136 50 F CA -0.505 57.491 58.000 -0.007 0.000 0.989 50 F CB 1.486 40.473 39.000 -0.022 0.000 1.258 50 F HN 0.351 nan 8.300 nan 0.000 0.451 51 D N 2.786 122.709 120.400 -0.796 0.000 2.599 51 D HA 0.268 4.915 4.640 0.011 0.000 0.252 51 D C -0.640 175.292 176.300 -0.614 0.000 1.232 51 D CA -0.675 53.055 54.000 -0.450 0.000 0.819 51 D CB 0.794 41.505 40.800 -0.147 0.000 1.401 51 D HN 0.280 nan 8.370 nan 0.000 0.429 52 N N -0.122 118.419 118.700 -0.265 0.000 2.381 52 N HA 0.007 4.754 4.740 0.011 0.000 0.182 52 N C 1.464 176.881 175.510 -0.155 0.000 1.025 52 N CA 1.329 54.276 53.050 -0.172 0.000 0.888 52 N CB -0.301 38.167 38.487 -0.032 0.000 0.965 52 N HN 0.579 nan 8.380 nan 0.000 0.438 53 A N 1.126 123.858 122.820 -0.147 0.000 1.855 53 A HA -0.007 4.320 4.320 0.011 0.000 0.213 53 A C 1.876 179.385 177.584 -0.124 0.000 1.195 53 A CA 1.106 53.081 52.037 -0.104 0.000 0.610 53 A CB -0.031 18.924 19.000 -0.075 0.000 0.837 53 A HN 0.177 nan 8.150 nan 0.000 0.444 54 K N -0.977 119.321 120.400 -0.170 0.000 2.353 54 K HA 0.336 4.663 4.320 0.011 0.000 0.195 54 K C 1.070 177.541 176.600 -0.215 0.000 1.031 54 K CA 0.360 56.555 56.287 -0.154 0.000 1.079 54 K CB 0.305 32.729 32.500 -0.126 0.000 0.857 54 K HN 0.604 nan 8.250 nan 0.000 0.535 55 G N 2.303 110.862 108.800 -0.402 0.000 2.575 55 G HA2 -0.315 3.651 3.960 0.011 0.000 0.267 55 G HA3 -0.315 3.651 3.960 0.011 0.000 0.267 55 G C -0.559 174.070 174.900 -0.451 0.000 1.264 55 G CA -0.218 44.560 45.100 -0.536 0.000 0.935 55 G HN 0.215 nan 8.290 nan 0.000 0.568 56 L N 2.084 123.302 121.223 -0.008 0.000 2.367 56 L HA 0.621 4.967 4.340 0.011 0.000 0.275 56 L C 0.462 177.354 176.870 0.037 0.000 1.129 56 L CA 0.585 55.527 54.840 0.170 0.000 0.839 56 L CB 0.218 42.439 42.059 0.271 0.000 1.133 56 L HN 1.257 nan 8.230 nan 0.000 0.453 57 N N 2.567 121.279 118.700 0.020 0.000 3.020 57 N HA 0.720 5.467 4.740 0.011 0.000 0.248 57 N C -1.968 173.525 175.510 -0.028 0.000 1.480 57 N CA -1.042 52.000 53.050 -0.014 0.000 0.874 57 N CB 1.607 40.070 38.487 -0.040 0.000 1.433 57 N HN 0.224 nan 8.380 nan 0.000 0.530 58 V N -0.169 119.704 119.914 -0.068 0.000 2.735 58 V HA 0.607 4.734 4.120 0.011 0.000 0.310 58 V C -0.758 175.175 176.094 -0.269 0.000 1.061 58 V CA -0.718 61.484 62.300 -0.164 0.000 0.913 58 V CB 1.707 33.410 31.823 -0.201 0.000 1.005 58 V HN 0.612 nan 8.190 nan 0.000 0.428 59 K N 2.559 122.749 120.400 -0.351 0.000 2.318 59 K HA 0.610 4.936 4.320 0.011 0.000 0.249 59 K C -1.061 175.137 176.600 -0.669 0.000 0.942 59 K CA -0.641 55.380 56.287 -0.443 0.000 0.808 59 K CB 1.855 34.138 32.500 -0.361 0.000 1.189 59 K HN 0.747 nan 8.250 nan 0.000 0.428 60 H N 2.183 120.986 119.070 -0.446 0.000 2.547 60 H HA 0.313 4.875 4.556 0.011 0.000 0.342 60 H C -0.805 174.238 175.328 -0.474 0.000 1.048 60 H CA -0.463 55.395 56.048 -0.317 0.000 1.204 60 H CB 1.102 30.776 29.762 -0.147 0.000 1.493 60 H HN 0.436 nan 8.280 nan 0.000 0.511 61 Y N 1.033 121.390 120.300 0.096 0.000 2.409 61 Y HA 0.216 4.773 4.550 0.012 0.000 0.339 61 Y C 0.643 176.579 175.900 0.060 0.000 1.033 61 Y CA -0.825 57.300 58.100 0.042 0.000 1.094 61 Y CB 1.912 40.350 38.460 -0.037 0.000 1.210 61 Y HN 0.409 nan 8.280 nan 0.000 0.456 62 K N 3.666 124.174 120.400 0.180 0.000 2.234 62 K HA 0.525 4.852 4.320 0.011 0.000 0.282 62 K C -1.238 175.437 176.600 0.124 0.000 1.039 62 K CA -0.198 56.166 56.287 0.129 0.000 0.928 62 K CB 0.488 33.032 32.500 0.074 0.000 1.039 62 K HN 0.706 nan 8.250 nan 0.000 0.470 63 I N 5.330 125.987 120.570 0.146 0.000 2.362 63 I HA 0.326 4.503 4.170 0.011 0.000 0.289 63 I C -0.065 176.094 176.117 0.070 0.000 0.994 63 I CA -1.078 60.305 61.300 0.137 0.000 1.158 63 I CB 1.367 39.529 38.000 0.271 0.000 1.315 63 I HN 0.506 nan 8.210 nan 0.000 0.451 64 R N 4.299 124.668 120.500 -0.217 0.000 2.536 64 R HA 0.548 4.894 4.340 0.011 0.000 0.279 64 R C -0.551 175.531 176.300 -0.364 0.000 1.001 64 R CA -1.072 54.814 56.100 -0.357 0.000 1.027 64 R CB 1.371 31.279 30.300 -0.654 0.000 1.096 64 R HN 0.359 nan 8.270 nan 0.000 0.502 65 K N 2.075 122.312 120.400 -0.271 0.000 2.463 65 K HA 0.405 4.731 4.320 0.011 0.000 0.255 65 K C -1.027 175.420 176.600 -0.256 0.000 0.942 65 K CA -0.333 55.705 56.287 -0.414 0.000 0.814 65 K CB 0.830 33.097 32.500 -0.388 0.000 1.122 65 K HN 0.488 nan 8.250 nan 0.000 0.425 66 L N 2.649 123.749 121.223 -0.205 0.000 2.416 66 L HA 0.365 4.712 4.340 0.011 0.000 0.262 66 L C 0.771 177.585 176.870 -0.092 0.000 1.093 66 L CA -0.762 54.035 54.840 -0.071 0.000 0.801 66 L CB 0.883 42.950 42.059 0.014 0.000 1.191 66 L HN 0.716 nan 8.230 nan 0.000 0.459 67 D N -0.406 119.968 120.400 -0.043 0.000 2.234 67 D HA -0.067 4.580 4.640 0.011 0.000 0.205 67 D C 1.769 178.056 176.300 -0.022 0.000 0.962 67 D CA 0.895 54.876 54.000 -0.032 0.000 0.855 67 D CB 0.295 41.085 40.800 -0.016 0.000 0.951 67 D HN 0.481 nan 8.370 nan 0.000 0.500 68 S N -0.431 115.259 115.700 -0.016 0.000 2.603 68 S HA 0.156 4.633 4.470 0.011 0.000 0.229 68 S C 1.779 176.376 174.600 -0.005 0.000 0.972 68 S CA 0.642 58.838 58.200 -0.007 0.000 0.935 68 S CB 0.329 63.526 63.200 -0.004 0.000 0.769 68 S HN 0.433 nan 8.310 nan 0.000 0.536 69 G N 0.937 109.718 108.800 -0.031 0.000 2.241 69 G HA2 -0.182 3.784 3.960 0.011 0.000 0.244 69 G HA3 -0.182 3.784 3.960 0.011 0.000 0.244 69 G C 0.341 175.216 174.900 -0.042 0.000 0.998 69 G CA -0.289 44.793 45.100 -0.029 0.000 0.621 69 G HN 0.891 nan 8.290 nan 0.000 0.519 70 G N -0.312 108.481 108.800 -0.011 0.000 2.503 70 G HA2 0.562 4.528 3.960 0.011 0.000 0.257 70 G HA3 0.562 4.528 3.960 0.011 0.000 0.257 70 G C -0.625 174.267 174.900 -0.015 0.000 1.214 70 G CA -0.435 44.717 45.100 0.087 0.000 0.839 70 G HN 0.306 nan 8.290 nan 0.000 0.559 71 F N 0.477 120.576 119.950 0.247 0.000 2.495 71 F HA 0.637 5.170 4.527 0.010 0.000 0.327 71 F C -0.166 175.843 175.800 0.348 0.000 1.103 71 F CA -0.396 57.734 58.000 0.215 0.000 0.949 71 F CB 2.221 41.348 39.000 0.211 0.000 1.142 71 F HN 0.643 nan 8.300 nan 0.000 0.457 72 Y N 0.393 120.891 120.300 0.331 0.000 2.662 72 Y HA 0.549 5.104 4.550 0.010 0.000 0.334 72 Y C -0.848 175.184 175.900 0.220 0.000 1.185 72 Y CA -1.356 56.911 58.100 0.278 0.000 1.074 72 Y CB 0.525 39.049 38.460 0.107 0.000 1.330 72 Y HN 0.428 nan 8.280 nan 0.000 0.458 73 I N 0.436 121.226 120.570 0.367 0.000 2.729 73 I HA 0.035 4.212 4.170 0.011 0.000 0.256 73 I C 0.717 177.044 176.117 0.350 0.000 1.115 73 I CA 0.988 62.416 61.300 0.214 0.000 1.446 73 I CB 0.545 38.572 38.000 0.044 0.000 1.176 73 I HN 0.756 nan 8.210 nan 0.000 0.446 74 T N -0.293 114.478 114.554 0.361 0.000 2.797 74 T HA 0.168 4.525 4.350 0.011 0.000 0.279 74 T C 1.116 175.856 174.700 0.066 0.000 0.991 74 T CA -0.309 61.929 62.100 0.229 0.000 0.979 74 T CB 1.329 70.262 68.868 0.109 0.000 0.943 74 T HN 0.267 nan 8.240 nan 0.000 0.444 75 S N 4.959 120.517 115.700 -0.237 0.000 2.469 75 S HA -0.075 4.401 4.470 0.011 0.000 0.238 75 S C 1.744 176.058 174.600 -0.475 0.000 0.998 75 S CA 0.266 57.957 58.200 -0.848 0.000 0.957 75 S CB -0.208 62.598 63.200 -0.656 0.000 0.764 75 S HN 0.692 nan 8.310 nan 0.000 0.514 76 R N 1.197 121.548 120.500 -0.249 0.000 2.193 76 R HA 0.130 4.477 4.340 0.011 0.000 0.213 76 R C 0.125 176.284 176.300 -0.235 0.000 1.055 76 R CA 0.651 56.633 56.100 -0.197 0.000 0.995 76 R CB -0.928 29.304 30.300 -0.112 0.000 0.893 76 R HN 0.407 nan 8.270 nan 0.000 0.459 77 T N 2.140 116.544 114.554 -0.250 0.000 3.064 77 T HA 0.325 4.682 4.350 0.011 0.000 0.367 77 T C -0.253 174.116 174.700 -0.552 0.000 1.202 77 T CA -0.413 61.448 62.100 -0.399 0.000 1.133 77 T CB 1.569 70.274 68.868 -0.271 0.000 1.074 77 T HN 0.015 nan 8.240 nan 0.000 0.519 78 Q N 1.765 121.158 119.800 -0.679 0.000 2.248 78 Q HA 0.770 5.117 4.340 0.011 0.000 0.263 78 Q C -1.109 174.310 176.000 -0.967 0.000 1.007 78 Q CA -0.866 54.604 55.803 -0.556 0.000 0.877 78 Q CB 1.972 30.570 28.738 -0.235 0.000 1.315 78 Q HN 0.514 nan 8.270 nan 0.000 0.454 79 F N -0.119 119.900 119.950 0.115 0.000 2.599 79 F HA 0.331 4.863 4.527 0.008 0.000 0.311 79 F C 0.859 176.781 175.800 0.203 0.000 1.076 79 F CA -0.988 57.073 58.000 0.102 0.000 0.937 79 F CB 1.310 40.356 39.000 0.077 0.000 1.282 79 F HN 0.416 nan 8.300 nan 0.000 0.460 80 N N 0.293 119.192 118.700 0.331 0.000 2.459 80 N HA -0.041 4.705 4.740 0.011 0.000 0.181 80 N C -0.087 175.636 175.510 0.354 0.000 1.046 80 N CA 0.648 53.868 53.050 0.283 0.000 0.904 80 N CB 0.065 38.655 38.487 0.171 0.000 0.964 80 N HN 0.599 nan 8.380 nan 0.000 0.444 81 S N -1.386 114.471 115.700 0.261 0.000 2.570 81 S HA 0.310 4.787 4.470 0.011 0.000 0.270 81 S C 0.426 174.767 174.600 -0.431 0.000 1.149 81 S CA -0.844 57.291 58.200 -0.109 0.000 0.837 81 S CB 1.334 64.499 63.200 -0.060 0.000 1.124 81 S HN -0.093 nan 8.310 nan 0.000 0.465 82 L N 1.284 121.909 121.223 -0.997 0.000 2.131 82 L HA 0.055 4.402 4.340 0.011 0.000 0.210 82 L C 2.401 179.122 176.870 -0.248 0.000 1.092 82 L CA 2.017 56.448 54.840 -0.682 0.000 0.759 82 L CB -1.225 40.379 42.059 -0.757 0.000 0.903 82 L HN 0.875 nan 8.230 nan 0.000 0.435 83 Q N -0.737 119.016 119.800 -0.079 0.000 2.050 83 Q HA -0.223 4.124 4.340 0.011 0.000 0.202 83 Q C 2.283 178.237 176.000 -0.078 0.000 0.980 83 Q CA 2.057 57.917 55.803 0.095 0.000 0.840 83 Q CB -0.294 28.524 28.738 0.133 0.000 0.898 83 Q HN 0.590 nan 8.270 nan 0.000 0.424 84 Q N 0.018 119.751 119.800 -0.112 0.000 2.124 84 Q HA -0.130 4.217 4.340 0.011 0.000 0.202 84 Q C 2.102 177.776 176.000 -0.543 0.000 0.977 84 Q CA 1.098 56.803 55.803 -0.163 0.000 0.850 84 Q CB -0.194 28.558 28.738 0.025 0.000 0.901 84 Q HN 0.397 nan 8.270 nan 0.000 0.429 85 L N -0.003 120.806 121.223 -0.689 0.000 2.017 85 L HA -0.190 4.157 4.340 0.011 0.000 0.208 85 L C 2.122 178.656 176.870 -0.560 0.000 1.073 85 L CA 1.014 55.208 54.840 -1.076 0.000 0.745 85 L CB -0.156 41.693 42.059 -0.349 0.000 0.894 85 L HN 0.052 nan 8.230 nan 0.000 0.432 86 V N 0.195 119.834 119.914 -0.459 0.000 2.407 86 V HA -0.277 3.849 4.120 0.011 0.000 0.248 86 V C 2.792 178.654 176.094 -0.387 0.000 1.055 86 V CA 1.632 63.620 62.300 -0.521 0.000 1.049 86 V CB -0.904 30.378 31.823 -0.902 0.000 0.662 86 V HN 0.618 nan 8.190 nan 0.000 0.455 87 A N -0.917 121.732 122.820 -0.285 0.000 1.902 87 A HA -0.271 4.056 4.320 0.011 0.000 0.217 87 A C 2.153 179.618 177.584 -0.198 0.000 1.181 87 A CA 2.075 54.003 52.037 -0.182 0.000 0.623 87 A CB -0.786 18.158 19.000 -0.093 0.000 0.818 87 A HN 0.651 nan 8.150 nan 0.000 0.443 88 Y N -0.912 119.141 120.300 -0.412 0.000 2.145 88 Y HA -0.279 4.277 4.550 0.009 0.000 0.286 88 Y C 2.063 177.757 175.900 -0.343 0.000 1.145 88 Y CA 2.123 59.988 58.100 -0.391 0.000 1.148 88 Y CB -0.428 37.618 38.460 -0.690 0.000 0.981 88 Y HN 0.383 nan 8.280 nan 0.000 0.507 89 Y N -0.588 119.638 120.300 -0.124 0.000 2.616 89 Y HA -0.111 4.446 4.550 0.012 0.000 0.296 89 Y C 2.398 178.129 175.900 -0.280 0.000 1.154 89 Y CA 0.864 58.856 58.100 -0.180 0.000 1.325 89 Y CB -0.068 38.279 38.460 -0.188 0.000 1.007 89 Y HN 0.087 nan 8.280 nan 0.000 0.542 90 S N -0.704 114.869 115.700 -0.211 0.000 2.496 90 S HA -0.040 4.437 4.470 0.011 0.000 0.224 90 S C 1.767 176.252 174.600 -0.192 0.000 0.996 90 S CA 0.668 58.744 58.200 -0.207 0.000 0.927 90 S CB 0.063 63.149 63.200 -0.189 0.000 0.774 90 S HN 0.289 nan 8.310 nan 0.000 0.524 91 K N 0.416 120.654 120.400 -0.270 0.000 2.370 91 K HA 0.217 4.544 4.320 0.011 0.000 0.194 91 K C -0.144 176.086 176.600 -0.616 0.000 1.070 91 K CA 0.423 56.465 56.287 -0.407 0.000 0.998 91 K CB 0.411 32.632 32.500 -0.465 0.000 0.911 91 K HN 0.418 nan 8.250 nan 0.000 0.533 92 H N -0.896 117.925 119.070 -0.414 0.000 2.689 92 H HA 0.327 4.889 4.556 0.010 0.000 0.346 92 H C 0.323 175.571 175.328 -0.134 0.000 1.037 92 H CA -0.230 55.615 56.048 -0.339 0.000 1.234 92 H CB 2.309 31.712 29.762 -0.599 0.000 1.572 92 H HN -0.061 nan 8.280 nan 0.000 0.524 93 A N 2.836 125.654 122.820 -0.004 0.000 1.898 93 A HA -0.097 4.230 4.320 0.011 0.000 0.214 93 A C 0.786 178.432 177.584 0.103 0.000 1.183 93 A CA 1.292 53.326 52.037 -0.005 0.000 0.622 93 A CB -0.039 18.900 19.000 -0.101 0.000 0.824 93 A HN 0.896 nan 8.150 nan 0.000 0.444 94 D N -2.060 118.419 120.400 0.131 0.000 3.927 94 D HA -0.223 4.424 4.640 0.011 0.000 0.142 94 D C 1.227 177.579 176.300 0.086 0.000 0.830 94 D CA 2.340 56.438 54.000 0.164 0.000 1.091 94 D CB -1.497 39.506 40.800 0.338 0.000 0.495 94 D HN 0.540 nan 8.370 nan 0.000 0.489 95 G N 0.101 108.941 108.800 0.067 0.000 3.088 95 G HA2 0.392 4.359 3.960 0.011 0.000 0.217 95 G HA3 0.392 4.359 3.960 0.011 0.000 0.217 95 G C 0.683 175.557 174.900 -0.043 0.000 1.159 95 G CA -0.108 45.004 45.100 0.020 0.000 0.760 95 G HN 0.297 nan 8.290 nan 0.000 0.550 96 L N 0.684 121.809 121.223 -0.164 0.000 2.453 96 L HA 0.095 4.441 4.340 0.011 0.000 0.261 96 L C 2.339 179.199 176.870 -0.017 0.000 1.179 96 L CA -0.864 53.801 54.840 -0.290 0.000 0.813 96 L CB 1.023 42.822 42.059 -0.434 0.000 1.110 96 L HN 0.286 nan 8.230 nan 0.000 0.466 97 C N -1.015 118.371 119.300 0.143 0.000 2.419 97 C HA -0.014 4.453 4.460 0.011 0.000 0.283 97 C C 0.842 175.928 174.990 0.159 0.000 1.373 97 C CA 0.165 59.279 59.018 0.160 0.000 1.781 97 C CB -1.340 26.515 27.740 0.192 0.000 1.886 97 C HN 0.861 nan 8.230 nan 0.000 0.520 98 H N 0.399 119.478 119.070 0.014 0.000 3.043 98 H HA 0.298 4.860 4.556 0.011 0.000 0.317 98 H C -0.884 174.424 175.328 -0.034 0.000 1.321 98 H CA -0.433 55.617 56.048 0.004 0.000 1.243 98 H CB 1.178 30.957 29.762 0.029 0.000 1.924 98 H HN 0.495 nan 8.280 nan 0.000 0.527 99 R N 3.198 123.554 120.500 -0.239 0.000 2.643 99 R HA 0.295 4.642 4.340 0.011 0.000 0.270 99 R C -0.261 176.090 176.300 0.086 0.000 1.061 99 R CA -0.507 55.543 56.100 -0.083 0.000 1.107 99 R CB 0.531 30.734 30.300 -0.162 0.000 0.999 99 R HN 0.273 nan 8.270 nan 0.000 0.460 100 L N 3.182 124.339 121.223 -0.110 0.000 2.455 100 L HA 0.031 4.378 4.340 0.011 0.000 0.272 100 L C 1.328 178.171 176.870 -0.045 0.000 1.174 100 L CA 0.082 54.763 54.840 -0.265 0.000 0.869 100 L CB 0.878 42.411 42.059 -0.876 0.000 1.130 100 L HN 1.044 nan 8.230 nan 0.000 0.474 101 T N -1.627 113.021 114.554 0.156 0.000 3.571 101 T HA 0.173 4.530 4.350 0.011 0.000 0.217 101 T C 0.625 175.500 174.700 0.293 0.000 0.925 101 T CA 0.451 62.656 62.100 0.176 0.000 1.376 101 T CB 0.431 69.371 68.868 0.119 0.000 1.375 101 T HN 0.611 nan 8.240 nan 0.000 0.404 102 T N 0.387 115.109 114.554 0.279 0.000 2.916 102 T HA 0.702 5.059 4.350 0.011 0.000 0.292 102 T C -0.296 174.384 174.700 -0.034 0.000 1.055 102 T CA -0.850 61.362 62.100 0.186 0.000 1.009 102 T CB 1.579 70.499 68.868 0.086 0.000 1.118 102 T HN 0.315 nan 8.240 nan 0.000 0.497 103 V N 1.117 120.919 119.914 -0.187 0.000 2.763 103 V HA 0.131 4.257 4.120 0.011 0.000 0.306 103 V C 1.431 177.423 176.094 -0.171 0.000 1.059 103 V CA -0.927 61.137 62.300 -0.393 0.000 1.138 103 V CB 0.284 32.041 31.823 -0.110 0.000 0.940 103 V HN 1.212 nan 8.190 nan 0.000 0.489 104 C N 7.633 126.811 119.300 -0.202 0.000 2.653 104 C HA 0.352 4.819 4.460 0.011 0.000 0.421 104 C C -1.754 173.326 174.990 0.150 0.000 1.334 104 C CA -0.900 58.094 59.018 -0.040 0.000 1.885 104 C CB -0.074 27.594 27.740 -0.119 0.000 2.645 104 C HN 0.798 nan 8.230 nan 0.000 0.601 105 P HA 0.346 nan 4.420 nan 0.000 0.281 105 P C -0.337 177.030 177.300 0.112 0.000 1.249 105 P CA -0.067 63.085 63.100 0.087 0.000 0.810 105 P CB 0.832 32.558 31.700 0.044 0.000 1.008 106 T N 0.000 114.589 114.554 0.058 0.000 3.816 106 T HA 0.000 4.357 4.350 0.011 0.000 0.228 106 T CA 0.000 62.123 62.100 0.037 0.000 1.349 106 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658