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 1yd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEKIRKKIL LAPEEPGVFI FKNKGVPIYI GKAKRLSNRL RSYLNPQTEK DATA SEQUENCE VFRIGEEADE LETIVVMNER EAFILEANLI KKYRPKYNVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 2.223 122.629 120.400 0.008 0.000 2.485 2 K HA -0.057 4.263 4.320 -0.000 0.000 0.277 2 K C 0.613 177.223 176.600 0.016 0.000 0.990 2 K CA 0.216 56.510 56.287 0.013 0.000 0.994 2 K CB 0.765 33.275 32.500 0.015 0.000 0.906 2 K HN 0.604 nan 8.250 nan 0.000 0.488 3 E N 3.794 124.001 120.200 0.011 0.000 2.118 3 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 3 E C 1.536 178.140 176.600 0.007 0.000 0.992 3 E CA 1.904 58.310 56.400 0.010 0.000 0.804 3 E CB 0.064 29.769 29.700 0.008 0.000 0.741 3 E HN 0.593 nan 8.360 nan 0.000 0.458 4 K N -0.023 120.379 120.400 0.005 0.000 2.147 4 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 4 K C 2.153 178.751 176.600 -0.005 0.000 1.049 4 K CA 1.662 57.948 56.287 -0.002 0.000 0.936 4 K CB -0.380 32.117 32.500 -0.004 0.000 0.722 4 K HN 0.193 nan 8.250 nan 0.000 0.446 5 I N 1.162 121.736 120.570 0.007 0.000 2.286 5 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 5 I C 2.955 179.079 176.117 0.012 0.000 1.104 5 I CA 0.942 62.249 61.300 0.012 0.000 1.397 5 I CB -0.278 37.759 38.000 0.062 0.000 1.072 5 I HN 0.216 nan 8.210 nan 0.000 0.417 6 R N 1.677 122.190 120.500 0.022 0.000 2.091 6 R HA -0.255 4.085 4.340 -0.000 0.000 0.238 6 R C 2.342 178.645 176.300 0.004 0.000 1.136 6 R CA 1.956 58.068 56.100 0.020 0.000 0.959 6 R CB -0.173 30.141 30.300 0.023 0.000 0.856 6 R HN 0.211 nan 8.270 nan 0.000 0.437 7 K N 0.656 121.055 120.400 -0.001 0.000 2.026 7 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 7 K C 2.125 178.714 176.600 -0.019 0.000 1.048 7 K CA 1.999 58.282 56.287 -0.008 0.000 0.929 7 K CB -0.087 32.409 32.500 -0.008 0.000 0.713 7 K HN 0.029 nan 8.250 nan 0.000 0.439 8 K N 0.781 121.163 120.400 -0.029 0.000 2.057 8 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 8 K C 1.973 178.537 176.600 -0.060 0.000 1.049 8 K CA 1.547 57.804 56.287 -0.049 0.000 0.931 8 K CB -0.125 32.334 32.500 -0.068 0.000 0.714 8 K HN 0.182 nan 8.250 nan 0.000 0.440 9 I N 0.777 121.313 120.570 -0.057 0.000 2.163 9 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 9 I C 1.990 178.085 176.117 -0.036 0.000 1.085 9 I CA 1.274 62.539 61.300 -0.059 0.000 1.347 9 I CB -0.183 37.801 38.000 -0.027 0.000 1.044 9 I HN 0.197 nan 8.210 nan 0.000 0.408 10 L N -0.134 121.077 121.223 -0.019 0.000 2.291 10 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 10 L C 2.162 179.023 176.870 -0.015 0.000 1.120 10 L CA 0.809 55.642 54.840 -0.011 0.000 0.799 10 L CB -0.234 41.822 42.059 -0.004 0.000 0.925 10 L HN 0.284 nan 8.230 nan 0.000 0.446 11 L N -0.401 120.809 121.223 -0.021 0.000 2.509 11 L HA 0.174 4.514 4.340 -0.000 0.000 0.222 11 L C 1.371 178.227 176.870 -0.023 0.000 1.123 11 L CA -0.520 54.308 54.840 -0.020 0.000 0.856 11 L CB -0.258 41.789 42.059 -0.020 0.000 0.985 11 L HN 0.106 nan 8.230 nan 0.000 0.456 12 A N 1.714 124.514 122.820 -0.033 0.000 2.531 12 A HA 0.281 4.601 4.320 -0.000 0.000 0.236 12 A C -2.025 175.547 177.584 -0.019 0.000 1.062 12 A CA -0.775 51.241 52.037 -0.035 0.000 0.760 12 A CB -0.518 18.448 19.000 -0.057 0.000 0.995 12 A HN -0.013 nan 8.150 nan 0.000 0.501 13 P HA 0.213 nan 4.420 nan 0.000 0.276 13 P C -0.648 176.654 177.300 0.004 0.000 1.252 13 P CA -0.429 62.669 63.100 -0.003 0.000 0.802 13 P CB 0.593 32.293 31.700 0.000 0.000 1.035 14 E N 0.933 121.138 120.200 0.008 0.000 2.346 14 E HA 0.109 4.459 4.350 -0.000 0.000 0.317 14 E C -0.047 176.564 176.600 0.019 0.000 1.404 14 E CA 0.104 56.512 56.400 0.014 0.000 1.534 14 E CB -0.083 29.625 29.700 0.013 0.000 1.309 14 E HN 0.301 nan 8.360 nan 0.000 0.499 15 E N 1.404 121.618 120.200 0.023 0.000 2.383 15 E HA 0.305 4.655 4.350 -0.000 0.000 0.275 15 E C -2.593 174.031 176.600 0.039 0.000 0.918 15 E CA -2.353 54.064 56.400 0.027 0.000 0.764 15 E CB 1.844 31.556 29.700 0.020 0.000 1.252 15 E HN 0.047 nan 8.360 nan 0.000 0.449 16 P HA 0.321 nan 4.420 nan 0.000 0.271 16 P C -0.191 177.144 177.300 0.059 0.000 1.218 16 P CA 0.096 63.230 63.100 0.057 0.000 0.780 16 P CB 0.951 32.682 31.700 0.052 0.000 0.901 17 G N -0.001 108.846 108.800 0.078 0.000 2.430 17 G HA2 0.452 4.412 3.960 -0.000 0.000 0.300 17 G HA3 0.452 4.412 3.960 -0.000 0.000 0.300 17 G C -1.984 172.969 174.900 0.087 0.000 1.330 17 G CA -0.474 44.670 45.100 0.073 0.000 0.813 17 G HN 0.378 nan 8.290 nan 0.000 0.487 18 V N 0.369 120.315 119.914 0.052 0.000 2.680 18 V HA 0.798 4.917 4.120 -0.000 0.000 0.309 18 V C -0.717 175.389 176.094 0.019 0.000 1.052 18 V CA -0.649 61.636 62.300 -0.025 0.000 0.908 18 V CB 1.251 33.023 31.823 -0.084 0.000 1.001 18 V HN 0.905 nan 8.190 nan 0.000 0.431 19 F N 2.952 122.855 119.950 -0.079 0.000 2.563 19 F HA 0.893 5.420 4.527 -0.000 0.000 0.316 19 F C -0.798 174.908 175.800 -0.157 0.000 1.076 19 F CA -1.305 56.605 58.000 -0.151 0.000 0.921 19 F CB 1.490 40.371 39.000 -0.198 0.000 1.209 19 F HN 0.234 nan 8.300 nan 0.000 0.462 20 I N 3.491 124.012 120.570 -0.081 0.000 2.476 20 I HA 0.292 4.462 4.170 -0.000 0.000 0.281 20 I C -1.327 174.729 176.117 -0.101 0.000 1.040 20 I CA -0.409 60.831 61.300 -0.101 0.000 1.094 20 I CB 1.386 39.300 38.000 -0.143 0.000 1.219 20 I HN 0.517 nan 8.210 nan 0.000 0.450 21 F N 5.426 125.433 119.950 0.096 0.000 2.412 21 F HA 0.432 4.959 4.527 -0.000 0.000 0.348 21 F C 0.606 176.428 175.800 0.038 0.000 1.102 21 F CA 0.069 58.112 58.000 0.071 0.000 1.196 21 F CB 0.868 39.936 39.000 0.114 0.000 1.144 21 F HN 0.288 nan 8.300 nan 0.000 0.541 22 K N 1.735 122.238 120.400 0.171 0.000 2.443 22 K HA 0.458 4.778 4.320 -0.000 0.000 0.251 22 K C -1.373 175.279 176.600 0.086 0.000 0.972 22 K CA -1.300 55.034 56.287 0.077 0.000 0.833 22 K CB 2.192 34.688 32.500 -0.007 0.000 1.317 22 K HN 0.416 nan 8.250 nan 0.000 0.441 23 N N 1.231 119.966 118.700 0.058 0.000 2.371 23 N HA 0.182 4.922 4.740 -0.000 0.000 0.291 23 N C -1.458 174.065 175.510 0.022 0.000 1.053 23 N CA -0.555 52.522 53.050 0.045 0.000 0.870 23 N CB 0.876 39.397 38.487 0.056 0.000 1.503 23 N HN 0.593 nan 8.380 nan 0.000 0.485 24 K N 2.492 122.901 120.400 0.015 0.000 3.077 24 K HA -0.208 4.112 4.320 -0.000 0.000 0.264 24 K C 0.660 177.261 176.600 0.001 0.000 1.008 24 K CA 0.839 57.130 56.287 0.008 0.000 0.740 24 K CB -1.751 30.754 32.500 0.009 0.000 1.273 24 K HN 1.031 nan 8.250 nan 0.000 0.477 25 G N -1.529 107.267 108.800 -0.007 0.000 2.184 25 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 25 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 25 G C 0.148 175.025 174.900 -0.039 0.000 0.975 25 G CA 0.198 45.285 45.100 -0.021 0.000 0.642 25 G HN 0.290 nan 8.290 nan 0.000 0.536 26 V N 1.772 121.669 119.914 -0.028 0.000 2.370 26 V HA 0.470 4.590 4.120 -0.000 0.000 0.283 26 V C -1.832 174.230 176.094 -0.053 0.000 1.023 26 V CA -1.858 60.420 62.300 -0.037 0.000 0.857 26 V CB 1.785 33.608 31.823 -0.001 0.000 0.985 26 V HN 0.058 nan 8.190 nan 0.000 0.443 27 P HA 0.144 nan 4.420 nan 0.000 0.264 27 P C 0.735 178.049 177.300 0.024 0.000 1.193 27 P CA 0.291 63.327 63.100 -0.106 0.000 0.763 27 P CB 0.421 31.949 31.700 -0.287 0.000 0.810 28 I N 0.019 120.667 120.570 0.130 0.000 4.139 28 I HA 0.376 4.546 4.170 -0.000 0.000 0.320 28 I C -0.318 176.043 176.117 0.407 0.000 1.290 28 I CA 0.234 61.670 61.300 0.227 0.000 1.253 28 I CB 0.317 38.485 38.000 0.279 0.000 1.122 28 I HN 0.101 nan 8.210 nan 0.000 0.421 29 Y N 1.649 122.086 120.300 0.228 0.000 2.436 29 Y HA 0.668 5.218 4.550 -0.000 0.000 0.327 29 Y C -1.718 174.268 175.900 0.142 0.000 1.138 29 Y CA -1.389 56.847 58.100 0.226 0.000 1.042 29 Y CB 1.675 40.306 38.460 0.285 0.000 1.302 29 Y HN -0.043 nan 8.280 nan 0.000 0.439 30 I N 5.384 125.549 120.570 -0.675 0.000 2.465 30 I HA 0.795 4.964 4.170 -0.000 0.000 0.291 30 I C 0.142 175.630 176.117 -1.050 0.000 1.014 30 I CA -0.682 60.220 61.300 -0.663 0.000 1.093 30 I CB 2.037 39.812 38.000 -0.375 0.000 1.267 30 I HN 0.789 nan 8.210 nan 0.000 0.431 31 G N 4.787 112.865 108.800 -1.204 0.000 2.766 31 G HA2 0.715 4.674 3.960 -0.000 0.000 0.288 31 G HA3 0.715 4.674 3.960 -0.000 0.000 0.288 31 G C -1.655 172.718 174.900 -0.878 0.000 1.408 31 G CA -0.652 43.828 45.100 -1.033 0.000 0.852 31 G HN 0.612 nan 8.290 nan 0.000 0.487 32 K N -1.700 118.541 120.400 -0.265 0.000 2.395 32 K HA 0.886 5.206 4.320 -0.000 0.000 0.245 32 K C -1.021 175.735 176.600 0.260 0.000 1.017 32 K CA -0.945 55.344 56.287 0.003 0.000 0.852 32 K CB 2.559 35.049 32.500 -0.017 0.000 1.311 32 K HN 1.052 nan 8.250 nan 0.000 0.452 33 A N 1.009 123.969 122.820 0.234 0.000 2.520 33 A HA 0.351 4.671 4.320 -0.000 0.000 0.298 33 A C -0.192 177.474 177.584 0.137 0.000 1.051 33 A CA -0.907 51.259 52.037 0.216 0.000 0.690 33 A CB 1.786 20.928 19.000 0.236 0.000 1.281 33 A HN 0.815 nan 8.150 nan 0.000 0.402 34 K N 0.306 120.774 120.400 0.114 0.000 2.097 34 K HA -0.005 4.314 4.320 -0.000 0.000 0.205 34 K C 0.101 176.743 176.600 0.070 0.000 1.050 34 K CA 1.041 57.379 56.287 0.084 0.000 0.938 34 K CB 0.054 32.597 32.500 0.073 0.000 0.718 34 K HN 0.579 nan 8.250 nan 0.000 0.442 35 R N 0.973 121.515 120.500 0.071 0.000 2.473 35 R HA 0.234 4.574 4.340 -0.000 0.000 0.303 35 R C 0.710 177.041 176.300 0.053 0.000 1.002 35 R CA -0.226 55.906 56.100 0.053 0.000 0.884 35 R CB 1.212 31.535 30.300 0.040 0.000 1.173 35 R HN 0.000 nan 8.270 nan 0.000 0.464 36 L N 1.058 122.309 121.223 0.047 0.000 2.043 36 L HA -0.315 4.025 4.340 -0.000 0.000 0.212 36 L C 2.411 179.267 176.870 -0.023 0.000 1.075 36 L CA 2.171 57.024 54.840 0.021 0.000 0.752 36 L CB -0.434 41.634 42.059 0.015 0.000 0.891 36 L HN 0.698 nan 8.230 nan 0.000 0.432 37 S N 0.004 115.698 115.700 -0.009 0.000 2.365 37 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 37 S C 1.775 176.373 174.600 -0.003 0.000 1.039 37 S CA 1.691 59.884 58.200 -0.012 0.000 1.033 37 S CB -0.634 62.565 63.200 -0.002 0.000 0.887 37 S HN 0.431 nan 8.310 nan 0.000 0.447 38 N N 1.838 120.547 118.700 0.014 0.000 2.106 38 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 38 N C 1.891 177.422 175.510 0.035 0.000 1.029 38 N CA 1.525 54.591 53.050 0.026 0.000 0.848 38 N CB -0.616 37.892 38.487 0.035 0.000 1.007 38 N HN 0.465 nan 8.380 nan 0.000 0.423 39 R N 1.110 121.634 120.500 0.040 0.000 2.075 39 R HA 0.126 4.466 4.340 -0.000 0.000 0.232 39 R C 2.060 178.380 176.300 0.034 0.000 1.126 39 R CA 0.978 57.117 56.100 0.064 0.000 0.963 39 R CB -0.690 29.679 30.300 0.115 0.000 0.858 39 R HN 0.212 nan 8.270 nan 0.000 0.435 40 L N -0.199 120.969 121.223 -0.092 0.000 2.109 40 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 40 L C 2.486 179.393 176.870 0.062 0.000 1.086 40 L CA 1.254 56.021 54.840 -0.122 0.000 0.760 40 L CB -0.302 41.599 42.059 -0.264 0.000 0.910 40 L HN 0.167 nan 8.230 nan 0.000 0.437 41 R N -0.146 120.377 120.500 0.039 0.000 2.152 41 R HA -0.133 4.206 4.340 -0.000 0.000 0.232 41 R C 2.558 178.903 176.300 0.075 0.000 1.117 41 R CA 1.382 57.513 56.100 0.052 0.000 0.981 41 R CB -0.326 29.989 30.300 0.025 0.000 0.870 41 R HN 0.450 nan 8.270 nan 0.000 0.451 42 S N -0.233 115.518 115.700 0.084 0.000 2.440 42 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 42 S C 1.582 176.172 174.600 -0.016 0.000 1.010 42 S CA 0.883 59.099 58.200 0.027 0.000 0.972 42 S CB -0.362 62.836 63.200 -0.003 0.000 0.774 42 S HN 0.338 nan 8.310 nan 0.000 0.501 43 Y N 1.712 121.993 120.300 -0.030 0.000 2.421 43 Y HA 0.216 4.766 4.550 -0.000 0.000 0.292 43 Y C 2.070 177.958 175.900 -0.020 0.000 1.136 43 Y CA 0.532 58.608 58.100 -0.040 0.000 1.255 43 Y CB -0.358 38.087 38.460 -0.024 0.000 0.991 43 Y HN 0.271 nan 8.280 nan 0.000 0.552 44 L N -0.531 120.760 121.223 0.113 0.000 2.217 44 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 44 L C 0.101 176.996 176.870 0.041 0.000 1.107 44 L CA 0.848 55.732 54.840 0.073 0.000 0.783 44 L CB -0.196 41.897 42.059 0.056 0.000 0.919 44 L HN 0.136 nan 8.230 nan 0.000 0.442 45 N N 0.386 119.094 118.700 0.012 0.000 2.804 45 N HA 0.260 4.999 4.740 -0.000 0.000 0.251 45 N C -2.519 172.965 175.510 -0.043 0.000 1.250 45 N CA -1.093 51.951 53.050 -0.010 0.000 0.820 45 N CB 1.105 39.584 38.487 -0.013 0.000 1.156 45 N HN -0.073 nan 8.380 nan 0.000 0.512 46 P HA 0.130 nan 4.420 nan 0.000 0.271 46 P C 0.619 177.861 177.300 -0.097 0.000 1.233 46 P CA -0.064 62.983 63.100 -0.087 0.000 0.764 46 P CB 1.155 32.853 31.700 -0.004 0.000 0.825 47 Q N 0.718 120.445 119.800 -0.122 0.000 2.389 47 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 47 Q C 0.838 176.782 176.000 -0.094 0.000 0.944 47 Q CA 0.985 56.730 55.803 -0.096 0.000 0.908 47 Q CB 0.093 28.778 28.738 -0.088 0.000 1.002 47 Q HN 0.630 nan 8.270 nan 0.000 0.493 48 T N -3.788 110.699 114.554 -0.113 0.000 2.896 48 T HA 0.333 4.683 4.350 -0.000 0.000 0.297 48 T C 0.741 175.394 174.700 -0.079 0.000 1.108 48 T CA -0.801 61.242 62.100 -0.095 0.000 1.004 48 T CB 1.991 70.796 68.868 -0.104 0.000 1.159 48 T HN -0.196 nan 8.240 nan 0.000 0.499 49 E N 0.722 120.891 120.200 -0.051 0.000 2.110 49 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 49 E C 1.782 178.367 176.600 -0.025 0.000 0.988 49 E CA 1.121 57.519 56.400 -0.003 0.000 0.804 49 E CB -0.053 29.649 29.700 0.003 0.000 0.745 49 E HN 0.756 nan 8.360 nan 0.000 0.458 50 K N 1.056 121.396 120.400 -0.099 0.000 2.026 50 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 50 K C 2.174 178.558 176.600 -0.360 0.000 1.048 50 K CA 1.142 57.300 56.287 -0.215 0.000 0.929 50 K CB 0.033 32.431 32.500 -0.170 0.000 0.713 50 K HN -0.093 nan 8.250 nan 0.000 0.439 51 V N 1.195 120.913 119.914 -0.325 0.000 2.343 51 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 51 V C 2.078 178.003 176.094 -0.281 0.000 1.051 51 V CA 1.897 63.931 62.300 -0.443 0.000 1.036 51 V CB -0.644 30.846 31.823 -0.554 0.000 0.654 51 V HN 0.350 nan 8.190 nan 0.000 0.451 52 F N 1.412 121.198 119.950 -0.274 0.000 2.069 52 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 52 F C 2.583 178.261 175.800 -0.204 0.000 1.113 52 F CA 1.895 59.780 58.000 -0.193 0.000 1.214 52 F CB -0.408 38.509 39.000 -0.138 0.000 0.978 52 F HN -0.018 nan 8.300 nan 0.000 0.474 53 R N 0.283 120.593 120.500 -0.318 0.000 2.083 53 R HA -0.180 4.159 4.340 -0.000 0.000 0.237 53 R C 2.324 178.315 176.300 -0.516 0.000 1.137 53 R CA 2.182 58.036 56.100 -0.411 0.000 0.951 53 R CB -0.790 29.334 30.300 -0.293 0.000 0.851 53 R HN 0.369 nan 8.270 nan 0.000 0.434 54 I N 0.018 120.185 120.570 -0.671 0.000 2.163 54 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 54 I C 2.509 178.318 176.117 -0.513 0.000 1.085 54 I CA 1.680 62.603 61.300 -0.629 0.000 1.347 54 I CB -0.593 37.009 38.000 -0.664 0.000 1.044 54 I HN 0.353 nan 8.210 nan 0.000 0.408 55 G N -0.236 108.287 108.800 -0.463 0.000 2.484 55 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 55 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 55 G C 1.547 176.288 174.900 -0.265 0.000 1.130 55 G CA 0.339 45.238 45.100 -0.335 0.000 0.784 55 G HN 0.277 nan 8.290 nan 0.000 0.543 56 E N 0.256 120.222 120.200 -0.389 0.000 2.140 56 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 56 E C 2.105 178.599 176.600 -0.177 0.000 0.973 56 E CA 0.477 56.679 56.400 -0.330 0.000 0.829 56 E CB -0.066 29.306 29.700 -0.546 0.000 0.781 56 E HN 0.645 nan 8.360 nan 0.000 0.466 57 E N 0.972 121.084 120.200 -0.148 0.000 2.158 57 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 57 E C 0.410 177.016 176.600 0.010 0.000 0.982 57 E CA 0.228 56.607 56.400 -0.034 0.000 0.823 57 E CB 0.174 29.904 29.700 0.049 0.000 0.766 57 E HN 0.068 nan 8.360 nan 0.000 0.468 58 A N 1.819 124.647 122.820 0.014 0.000 2.498 58 A HA -0.021 4.299 4.320 -0.000 0.000 0.239 58 A C 0.285 177.911 177.584 0.070 0.000 1.068 58 A CA 0.431 52.526 52.037 0.098 0.000 0.766 58 A CB 0.214 19.354 19.000 0.233 0.000 1.003 58 A HN 0.424 nan 8.150 nan 0.000 0.497 59 D N 0.301 120.741 120.400 0.066 0.000 2.433 59 D HA 0.143 4.783 4.640 -0.000 0.000 0.211 59 D C 0.243 176.565 176.300 0.037 0.000 1.114 59 D CA 0.253 54.278 54.000 0.041 0.000 0.837 59 D CB 0.281 41.096 40.800 0.025 0.000 0.984 59 D HN 0.647 nan 8.370 nan 0.000 0.505 60 E N -0.393 119.838 120.200 0.052 0.000 2.375 60 E HA 0.433 4.783 4.350 -0.000 0.000 0.280 60 E C -2.177 174.415 176.600 -0.014 0.000 0.972 60 E CA -0.981 55.425 56.400 0.011 0.000 0.782 60 E CB 1.820 31.515 29.700 -0.008 0.000 1.229 60 E HN 0.022 nan 8.360 nan 0.000 0.439 61 L N 3.209 124.370 121.223 -0.103 0.000 2.376 61 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 61 L C -1.090 175.658 176.870 -0.203 0.000 0.987 61 L CA -0.218 54.457 54.840 -0.276 0.000 0.828 61 L CB 1.639 43.451 42.059 -0.411 0.000 1.249 61 L HN 0.628 nan 8.230 nan 0.000 0.409 62 E N 2.648 122.734 120.200 -0.190 0.000 2.191 62 E HA 0.643 4.992 4.350 -0.000 0.000 0.278 62 E C -1.110 175.423 176.600 -0.112 0.000 0.972 62 E CA -0.496 55.829 56.400 -0.126 0.000 0.804 62 E CB 1.238 30.877 29.700 -0.101 0.000 1.110 62 E HN 0.724 nan 8.360 nan 0.000 0.394 63 T N 1.447 115.956 114.554 -0.075 0.000 2.887 63 T HA 0.621 4.970 4.350 -0.000 0.000 0.288 63 T C -0.169 174.519 174.700 -0.020 0.000 1.021 63 T CA -0.814 61.267 62.100 -0.033 0.000 1.000 63 T CB 0.818 69.664 68.868 -0.037 0.000 1.034 63 T HN 0.364 nan 8.240 nan 0.000 0.467 64 I N 2.417 122.987 120.570 -0.001 0.000 2.439 64 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 64 I C -0.432 175.693 176.117 0.013 0.000 1.023 64 I CA -1.246 60.053 61.300 -0.001 0.000 1.100 64 I CB 2.075 40.071 38.000 -0.007 0.000 1.238 64 I HN 0.442 nan 8.210 nan 0.000 0.445 65 V N 6.973 126.893 119.914 0.010 0.000 2.555 65 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 65 V C 0.383 176.487 176.094 0.016 0.000 1.044 65 V CA -0.363 61.947 62.300 0.016 0.000 1.026 65 V CB 1.391 33.221 31.823 0.011 0.000 0.981 65 V HN 0.552 nan 8.190 nan 0.000 0.480 66 V N 3.544 123.472 119.914 0.023 0.000 3.166 66 V HA 0.503 4.622 4.120 -0.000 0.000 0.317 66 V C 0.830 176.938 176.094 0.023 0.000 1.136 66 V CA -0.834 61.480 62.300 0.023 0.000 1.035 66 V CB 1.985 33.825 31.823 0.028 0.000 1.110 66 V HN 0.696 nan 8.190 nan 0.000 0.450 67 M N 1.591 121.205 119.600 0.022 0.000 2.132 67 M HA 0.081 4.560 4.480 -0.000 0.000 0.263 67 M C 0.504 176.818 176.300 0.023 0.000 1.065 67 M CA 2.188 57.500 55.300 0.020 0.000 1.122 67 M CB -0.411 32.200 32.600 0.018 0.000 1.365 67 M HN 1.061 nan 8.290 nan 0.000 0.411 68 N N -2.033 116.685 118.700 0.030 0.000 3.261 68 N HA 0.112 4.852 4.740 -0.000 0.000 0.248 68 N C -0.537 175.001 175.510 0.046 0.000 1.498 68 N CA -0.710 52.359 53.050 0.033 0.000 0.884 68 N CB 0.452 38.954 38.487 0.025 0.000 1.428 68 N HN -0.101 nan 8.380 nan 0.000 0.517 69 E N -0.354 119.875 120.200 0.049 0.000 2.150 69 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 69 E C 1.109 177.761 176.600 0.088 0.000 0.985 69 E CA 0.906 57.348 56.400 0.069 0.000 0.814 69 E CB -0.070 29.666 29.700 0.060 0.000 0.752 69 E HN 0.387 nan 8.360 nan 0.000 0.466 70 R N 0.824 121.358 120.500 0.057 0.000 2.073 70 R HA -0.160 4.179 4.340 -0.000 0.000 0.234 70 R C 2.355 178.718 176.300 0.105 0.000 1.134 70 R CA 1.387 57.523 56.100 0.060 0.000 0.952 70 R CB -0.225 30.087 30.300 0.020 0.000 0.850 70 R HN 0.200 nan 8.270 nan 0.000 0.433 71 E N 0.680 120.925 120.200 0.075 0.000 2.077 71 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 71 E C 1.994 178.640 176.600 0.077 0.000 0.989 71 E CA 1.043 57.484 56.400 0.068 0.000 0.800 71 E CB -0.020 29.705 29.700 0.042 0.000 0.746 71 E HN 0.369 nan 8.360 nan 0.000 0.452 72 A N 0.689 123.559 122.820 0.083 0.000 1.908 72 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 72 A C 1.996 179.625 177.584 0.076 0.000 1.181 72 A CA 1.457 53.536 52.037 0.069 0.000 0.627 72 A CB -0.944 18.104 19.000 0.080 0.000 0.818 72 A HN 0.512 nan 8.150 nan 0.000 0.445 73 F N 0.046 119.995 119.950 -0.001 0.000 2.075 73 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 73 F C 2.008 177.800 175.800 -0.012 0.000 1.113 73 F CA 2.040 60.037 58.000 -0.004 0.000 1.218 73 F CB -0.175 38.827 39.000 0.002 0.000 0.984 73 F HN 0.251 nan 8.300 nan 0.000 0.472 74 I N -0.643 120.038 120.570 0.185 0.000 2.353 74 I HA -0.195 3.974 4.170 -0.000 0.000 0.248 74 I C 2.164 178.266 176.117 -0.025 0.000 1.119 74 I CA 0.925 62.273 61.300 0.080 0.000 1.417 74 I CB -0.232 37.848 38.000 0.134 0.000 1.078 74 I HN 0.281 nan 8.210 nan 0.000 0.421 75 L N 1.063 122.278 121.223 -0.014 0.000 2.046 75 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 75 L C 2.411 179.232 176.870 -0.082 0.000 1.077 75 L CA 2.043 56.862 54.840 -0.035 0.000 0.747 75 L CB -0.918 41.130 42.059 -0.017 0.000 0.896 75 L HN 0.351 nan 8.230 nan 0.000 0.432 76 E N -0.474 119.651 120.200 -0.126 0.000 2.051 76 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 76 E C 2.054 178.534 176.600 -0.199 0.000 0.991 76 E CA 1.277 57.566 56.400 -0.185 0.000 0.799 76 E CB -0.155 29.407 29.700 -0.229 0.000 0.748 76 E HN 0.607 nan 8.360 nan 0.000 0.449 77 A N 1.398 124.070 122.820 -0.248 0.000 1.908 77 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 77 A C 1.939 179.444 177.584 -0.131 0.000 1.181 77 A CA 1.761 53.665 52.037 -0.222 0.000 0.627 77 A CB -0.672 18.163 19.000 -0.274 0.000 0.818 77 A HN 0.275 nan 8.150 nan 0.000 0.445 78 N N 0.160 118.800 118.700 -0.101 0.000 2.120 78 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 78 N C 1.628 177.093 175.510 -0.075 0.000 1.024 78 N CA 1.426 54.431 53.050 -0.075 0.000 0.852 78 N CB -0.502 37.953 38.487 -0.054 0.000 1.003 78 N HN 0.524 nan 8.380 nan 0.000 0.424 79 L N 0.365 121.556 121.223 -0.053 0.000 2.109 79 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 79 L C 2.084 178.975 176.870 0.036 0.000 1.086 79 L CA 0.611 55.464 54.840 0.021 0.000 0.760 79 L CB -0.323 41.774 42.059 0.063 0.000 0.910 79 L HN 0.097 nan 8.230 nan 0.000 0.437 80 I N -0.001 120.542 120.570 -0.045 0.000 2.226 80 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 80 I C 2.532 178.625 176.117 -0.039 0.000 1.100 80 I CA 1.466 62.736 61.300 -0.049 0.000 1.374 80 I CB -0.259 37.678 38.000 -0.105 0.000 1.057 80 I HN 0.211 nan 8.210 nan 0.000 0.413 81 K N 0.639 120.999 120.400 -0.066 0.000 2.097 81 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 81 K C 2.188 178.726 176.600 -0.102 0.000 1.049 81 K CA 1.272 57.516 56.287 -0.072 0.000 0.933 81 K CB -0.122 32.334 32.500 -0.072 0.000 0.717 81 K HN 0.215 nan 8.250 nan 0.000 0.442 82 K N 0.015 120.316 120.400 -0.166 0.000 2.057 82 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 82 K C 1.402 177.781 176.600 -0.368 0.000 1.050 82 K CA 1.467 57.555 56.287 -0.332 0.000 0.935 82 K CB 0.069 32.244 32.500 -0.541 0.000 0.715 82 K HN 0.175 nan 8.250 nan 0.000 0.439 83 Y N -0.099 120.175 120.300 -0.043 0.000 2.481 83 Y HA 0.238 4.787 4.550 -0.000 0.000 0.258 83 Y C -0.087 175.794 175.900 -0.032 0.000 1.103 83 Y CA -0.661 57.417 58.100 -0.036 0.000 1.287 83 Y CB 0.743 39.180 38.460 -0.038 0.000 1.108 83 Y HN -0.125 nan 8.280 nan 0.000 0.529 84 R N 0.348 120.897 120.500 0.083 0.000 3.038 84 R HA -0.163 4.176 4.340 -0.000 0.000 0.242 84 R C -2.943 173.388 176.300 0.052 0.000 0.866 84 R CA 0.072 56.197 56.100 0.042 0.000 0.601 84 R CB -2.229 28.081 30.300 0.016 0.000 1.107 84 R HN 0.274 nan 8.270 nan 0.000 0.492 85 P HA 0.004 nan 4.420 nan 0.000 0.271 85 P C 0.984 178.311 177.300 0.045 0.000 1.218 85 P CA -0.271 62.865 63.100 0.061 0.000 0.780 85 P CB 0.586 32.329 31.700 0.072 0.000 0.901 86 K N 1.319 121.708 120.400 -0.019 0.000 2.160 86 K HA -0.213 4.106 4.320 -0.000 0.000 0.206 86 K C 0.634 177.130 176.600 -0.173 0.000 1.047 86 K CA 1.956 58.148 56.287 -0.160 0.000 0.930 86 K CB -0.693 31.607 32.500 -0.334 0.000 0.720 86 K HN 0.365 nan 8.250 nan 0.000 0.450 87 Y N 1.122 121.512 120.300 0.150 0.000 2.466 87 Y HA 0.208 4.758 4.550 -0.000 0.000 0.272 87 Y C -0.106 175.967 175.900 0.288 0.000 1.169 87 Y CA -0.638 57.576 58.100 0.190 0.000 1.285 87 Y CB -0.048 38.513 38.460 0.168 0.000 1.078 87 Y HN 0.098 nan 8.280 nan 0.000 0.523 88 N N -0.010 118.888 118.700 0.330 0.000 2.499 88 N HA 0.329 5.069 4.740 -0.000 0.000 0.281 88 N C -0.618 174.971 175.510 0.131 0.000 1.098 88 N CA -0.453 52.728 53.050 0.218 0.000 0.979 88 N CB 1.478 39.998 38.487 0.055 0.000 1.121 88 N HN -0.064 nan 8.380 nan 0.000 0.466 89 V N 0.161 120.146 119.914 0.118 0.000 2.924 89 V HA 0.425 4.545 4.120 -0.000 0.000 0.305 89 V C 0.463 176.582 176.094 0.041 0.000 1.073 89 V CA -0.305 62.040 62.300 0.075 0.000 1.098 89 V CB 0.687 32.554 31.823 0.073 0.000 1.000 89 V HN 0.593 nan 8.190 nan 0.000 0.484 90 R N 0.000 120.518 120.500 0.030 0.000 2.786 90 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 90 R CA 0.000 56.109 56.100 0.015 0.000 0.921 90 R CB 0.000 30.306 30.300 0.011 0.000 0.687 90 R HN 0.000 nan 8.270 nan 0.000 0.535