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 1yd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEKIRKKIL LAPEEPGVYI FKNKGVPIYI GKAKRLSNRL RSFLNPQTEK 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 2.152 122.553 120.400 0.002 0.000 2.485 2 K HA -0.053 4.267 4.320 -0.000 0.000 0.277 2 K C 0.619 177.225 176.600 0.010 0.000 0.990 2 K CA 0.195 56.486 56.287 0.006 0.000 0.994 2 K CB 0.742 33.247 32.500 0.008 0.000 0.906 2 K HN 0.591 nan 8.250 nan 0.000 0.488 3 E N 3.768 123.972 120.200 0.007 0.000 2.110 3 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 3 E C 1.549 178.151 176.600 0.003 0.000 0.988 3 E CA 1.852 58.256 56.400 0.007 0.000 0.804 3 E CB 0.072 29.775 29.700 0.005 0.000 0.745 3 E HN 0.585 nan 8.360 nan 0.000 0.458 4 K N 0.133 120.533 120.400 -0.000 0.000 2.147 4 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 4 K C 2.140 178.733 176.600 -0.012 0.000 1.049 4 K CA 1.686 57.968 56.287 -0.007 0.000 0.936 4 K CB -0.407 32.087 32.500 -0.010 0.000 0.722 4 K HN 0.210 nan 8.250 nan 0.000 0.446 5 I N 1.177 121.746 120.570 -0.003 0.000 2.286 5 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 5 I C 2.970 179.088 176.117 0.003 0.000 1.104 5 I CA 0.955 62.255 61.300 -0.002 0.000 1.397 5 I CB -0.291 37.735 38.000 0.043 0.000 1.072 5 I HN 0.220 nan 8.210 nan 0.000 0.417 6 R N 1.682 122.191 120.500 0.016 0.000 2.083 6 R HA -0.251 4.089 4.340 -0.000 0.000 0.237 6 R C 2.347 178.649 176.300 0.003 0.000 1.137 6 R CA 1.928 58.039 56.100 0.018 0.000 0.951 6 R CB -0.171 30.142 30.300 0.021 0.000 0.851 6 R HN 0.207 nan 8.270 nan 0.000 0.434 7 K N 0.676 121.074 120.400 -0.003 0.000 2.032 7 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 7 K C 2.120 178.708 176.600 -0.020 0.000 1.048 7 K CA 1.977 58.259 56.287 -0.009 0.000 0.927 7 K CB -0.078 32.416 32.500 -0.009 0.000 0.712 7 K HN 0.044 nan 8.250 nan 0.000 0.441 8 K N 0.751 121.132 120.400 -0.032 0.000 2.057 8 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 8 K C 1.990 178.554 176.600 -0.060 0.000 1.049 8 K CA 1.513 57.769 56.287 -0.052 0.000 0.931 8 K CB -0.112 32.343 32.500 -0.075 0.000 0.714 8 K HN 0.168 nan 8.250 nan 0.000 0.440 9 I N 0.900 121.437 120.570 -0.056 0.000 2.163 9 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 9 I C 2.028 178.130 176.117 -0.025 0.000 1.085 9 I CA 1.288 62.559 61.300 -0.049 0.000 1.347 9 I CB -0.192 37.799 38.000 -0.014 0.000 1.044 9 I HN 0.199 nan 8.210 nan 0.000 0.408 10 L N -0.116 121.100 121.223 -0.012 0.000 2.275 10 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 10 L C 2.208 179.073 176.870 -0.009 0.000 1.119 10 L CA 0.858 55.696 54.840 -0.004 0.000 0.790 10 L CB -0.270 41.790 42.059 0.001 0.000 0.919 10 L HN 0.286 nan 8.230 nan 0.000 0.443 11 L N -0.371 120.842 121.223 -0.016 0.000 2.509 11 L HA 0.151 4.491 4.340 -0.000 0.000 0.222 11 L C 1.406 178.265 176.870 -0.018 0.000 1.123 11 L CA -0.499 54.332 54.840 -0.016 0.000 0.856 11 L CB -0.263 41.785 42.059 -0.018 0.000 0.985 11 L HN 0.115 nan 8.230 nan 0.000 0.456 12 A N 1.598 124.403 122.820 -0.025 0.000 2.531 12 A HA 0.278 4.598 4.320 -0.000 0.000 0.236 12 A C -2.030 175.548 177.584 -0.010 0.000 1.062 12 A CA -0.793 51.229 52.037 -0.025 0.000 0.760 12 A CB -0.521 18.454 19.000 -0.041 0.000 0.995 12 A HN -0.012 nan 8.150 nan 0.000 0.501 13 P HA 0.207 nan 4.420 nan 0.000 0.276 13 P C -0.649 176.658 177.300 0.012 0.000 1.252 13 P CA -0.436 62.666 63.100 0.004 0.000 0.802 13 P CB 0.608 32.310 31.700 0.004 0.000 1.035 14 E N 1.059 121.267 120.200 0.014 0.000 2.346 14 E HA 0.114 4.464 4.350 -0.000 0.000 0.317 14 E C -0.050 176.564 176.600 0.023 0.000 1.404 14 E CA 0.096 56.508 56.400 0.020 0.000 1.534 14 E CB -0.050 29.661 29.700 0.018 0.000 1.309 14 E HN 0.309 nan 8.360 nan 0.000 0.499 15 E N 1.514 121.731 120.200 0.028 0.000 2.383 15 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 15 E C -2.590 174.035 176.600 0.042 0.000 0.918 15 E CA -2.338 54.080 56.400 0.030 0.000 0.764 15 E CB 1.932 31.646 29.700 0.023 0.000 1.252 15 E HN 0.056 nan 8.360 nan 0.000 0.449 16 P HA 0.325 nan 4.420 nan 0.000 0.271 16 P C -0.194 177.140 177.300 0.056 0.000 1.218 16 P CA 0.093 63.226 63.100 0.056 0.000 0.780 16 P CB 0.980 32.710 31.700 0.051 0.000 0.901 17 G N 0.091 108.934 108.800 0.072 0.000 2.430 17 G HA2 0.453 4.413 3.960 -0.000 0.000 0.300 17 G HA3 0.453 4.413 3.960 -0.000 0.000 0.300 17 G C -1.986 172.958 174.900 0.073 0.000 1.330 17 G CA -0.476 44.663 45.100 0.065 0.000 0.813 17 G HN 0.377 nan 8.290 nan 0.000 0.487 18 V N 0.534 120.472 119.914 0.040 0.000 2.680 18 V HA 0.749 4.869 4.120 -0.000 0.000 0.309 18 V C -0.924 175.172 176.094 0.003 0.000 1.052 18 V CA -0.724 61.558 62.300 -0.030 0.000 0.908 18 V CB 1.319 33.096 31.823 -0.076 0.000 1.001 18 V HN 0.971 nan 8.190 nan 0.000 0.431 19 Y N 2.609 122.871 120.300 -0.064 0.000 2.499 19 Y HA 0.895 5.445 4.550 -0.000 0.000 0.347 19 Y C -0.880 174.932 175.900 -0.146 0.000 0.987 19 Y CA -1.706 56.312 58.100 -0.136 0.000 1.044 19 Y CB 1.654 40.010 38.460 -0.173 0.000 1.245 19 Y HN 0.426 nan 8.280 nan 0.000 0.461 20 I N 4.040 124.562 120.570 -0.081 0.000 2.503 20 I HA 0.274 4.444 4.170 -0.000 0.000 0.282 20 I C -1.425 174.619 176.117 -0.122 0.000 1.059 20 I CA -0.482 60.760 61.300 -0.098 0.000 1.081 20 I CB 1.115 39.030 38.000 -0.141 0.000 1.210 20 I HN 0.509 nan 8.210 nan 0.000 0.450 21 F N 5.446 125.432 119.950 0.060 0.000 2.412 21 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 21 F C 0.596 176.404 175.800 0.013 0.000 1.102 21 F CA 0.066 58.083 58.000 0.028 0.000 1.196 21 F CB 0.897 39.928 39.000 0.052 0.000 1.144 21 F HN 0.283 nan 8.300 nan 0.000 0.541 22 K N 1.743 122.229 120.400 0.143 0.000 2.443 22 K HA 0.462 4.781 4.320 -0.000 0.000 0.251 22 K C -1.363 175.280 176.600 0.072 0.000 0.972 22 K CA -1.304 55.020 56.287 0.063 0.000 0.833 22 K CB 2.180 34.669 32.500 -0.018 0.000 1.317 22 K HN 0.413 nan 8.250 nan 0.000 0.441 23 N N 1.228 119.956 118.700 0.048 0.000 2.371 23 N HA 0.173 4.913 4.740 -0.000 0.000 0.291 23 N C -1.383 174.137 175.510 0.016 0.000 1.053 23 N CA -0.527 52.545 53.050 0.037 0.000 0.870 23 N CB 0.874 39.391 38.487 0.049 0.000 1.503 23 N HN 0.581 nan 8.380 nan 0.000 0.485 24 K N 2.558 122.964 120.400 0.010 0.000 3.071 24 K HA -0.222 4.098 4.320 -0.000 0.000 0.262 24 K C 0.609 177.208 176.600 -0.002 0.000 0.977 24 K CA 0.861 57.150 56.287 0.004 0.000 0.721 24 K CB -1.758 30.746 32.500 0.006 0.000 1.293 24 K HN 1.048 nan 8.250 nan 0.000 0.475 25 G N -1.497 107.296 108.800 -0.011 0.000 2.179 25 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 25 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 25 G C 0.139 175.015 174.900 -0.041 0.000 0.977 25 G CA 0.180 45.265 45.100 -0.024 0.000 0.641 25 G HN 0.271 nan 8.290 nan 0.000 0.533 26 V N 1.929 121.824 119.914 -0.031 0.000 2.370 26 V HA 0.473 4.593 4.120 -0.000 0.000 0.283 26 V C -1.858 174.202 176.094 -0.057 0.000 1.023 26 V CA -1.824 60.453 62.300 -0.039 0.000 0.857 26 V CB 1.792 33.614 31.823 -0.003 0.000 0.985 26 V HN 0.065 nan 8.190 nan 0.000 0.443 27 P HA 0.136 nan 4.420 nan 0.000 0.263 27 P C 0.744 178.055 177.300 0.019 0.000 1.195 27 P CA 0.297 63.332 63.100 -0.108 0.000 0.762 27 P CB 0.406 31.935 31.700 -0.286 0.000 0.799 28 I N 0.201 120.843 120.570 0.120 0.000 3.939 28 I HA 0.367 4.537 4.170 -0.000 0.000 0.313 28 I C -0.295 176.057 176.117 0.391 0.000 1.274 28 I CA 0.283 61.712 61.300 0.215 0.000 1.301 28 I CB 0.299 38.460 38.000 0.268 0.000 1.105 28 I HN 0.100 nan 8.210 nan 0.000 0.427 29 Y N 1.601 122.035 120.300 0.223 0.000 2.436 29 Y HA 0.666 5.216 4.550 -0.000 0.000 0.327 29 Y C -1.696 174.301 175.900 0.162 0.000 1.138 29 Y CA -1.365 56.873 58.100 0.231 0.000 1.042 29 Y CB 1.660 40.291 38.460 0.285 0.000 1.302 29 Y HN -0.043 nan 8.280 nan 0.000 0.439 30 I N 5.353 125.560 120.570 -0.605 0.000 2.465 30 I HA 0.800 4.969 4.170 -0.000 0.000 0.291 30 I C 0.129 175.686 176.117 -0.933 0.000 1.014 30 I CA -0.694 60.256 61.300 -0.583 0.000 1.093 30 I CB 2.066 39.868 38.000 -0.330 0.000 1.267 30 I HN 0.787 nan 8.210 nan 0.000 0.431 31 G N 4.706 112.896 108.800 -1.016 0.000 2.725 31 G HA2 0.702 4.662 3.960 -0.000 0.000 0.288 31 G HA3 0.702 4.662 3.960 -0.000 0.000 0.288 31 G C -1.656 172.810 174.900 -0.722 0.000 1.399 31 G CA -0.662 43.932 45.100 -0.843 0.000 0.859 31 G HN 0.617 nan 8.290 nan 0.000 0.479 32 K N -1.634 118.635 120.400 -0.218 0.000 2.395 32 K HA 0.895 5.214 4.320 -0.000 0.000 0.245 32 K C -0.963 175.761 176.600 0.206 0.000 1.017 32 K CA -0.923 55.359 56.287 -0.008 0.000 0.852 32 K CB 2.565 35.054 32.500 -0.018 0.000 1.311 32 K HN 1.088 nan 8.250 nan 0.000 0.452 33 A N 0.992 123.928 122.820 0.194 0.000 2.547 33 A HA 0.339 4.658 4.320 -0.000 0.000 0.297 33 A C -0.284 177.378 177.584 0.129 0.000 1.056 33 A CA -0.907 51.246 52.037 0.194 0.000 0.688 33 A CB 1.782 20.920 19.000 0.230 0.000 1.282 33 A HN 0.818 nan 8.150 nan 0.000 0.400 34 K N 0.274 120.740 120.400 0.109 0.000 2.103 34 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 34 K C 0.124 176.767 176.600 0.071 0.000 1.052 34 K CA 1.047 57.383 56.287 0.082 0.000 0.945 34 K CB 0.053 32.595 32.500 0.071 0.000 0.722 34 K HN 0.581 nan 8.250 nan 0.000 0.443 35 R N 0.948 121.493 120.500 0.075 0.000 2.473 35 R HA 0.236 4.576 4.340 -0.000 0.000 0.303 35 R C 0.654 176.995 176.300 0.068 0.000 1.002 35 R CA -0.238 55.899 56.100 0.061 0.000 0.884 35 R CB 1.209 31.538 30.300 0.047 0.000 1.173 35 R HN -0.009 nan 8.270 nan 0.000 0.464 36 L N 1.070 122.331 121.223 0.064 0.000 2.043 36 L HA -0.317 4.023 4.340 -0.000 0.000 0.212 36 L C 2.400 179.279 176.870 0.015 0.000 1.075 36 L CA 2.175 57.046 54.840 0.053 0.000 0.752 36 L CB -0.442 41.639 42.059 0.037 0.000 0.891 36 L HN 0.710 nan 8.230 nan 0.000 0.432 37 S N -0.011 115.698 115.700 0.016 0.000 2.365 37 S HA -0.232 4.237 4.470 -0.000 0.000 0.225 37 S C 1.766 176.380 174.600 0.022 0.000 1.039 37 S CA 1.743 59.949 58.200 0.010 0.000 1.033 37 S CB -0.633 62.575 63.200 0.013 0.000 0.887 37 S HN 0.431 nan 8.310 nan 0.000 0.447 38 N N 1.708 120.430 118.700 0.036 0.000 2.106 38 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 38 N C 1.895 177.441 175.510 0.060 0.000 1.029 38 N CA 1.428 54.504 53.050 0.044 0.000 0.848 38 N CB -0.589 37.926 38.487 0.046 0.000 1.007 38 N HN 0.398 nan 8.380 nan 0.000 0.423 39 R N 0.947 121.494 120.500 0.079 0.000 2.075 39 R HA 0.147 4.487 4.340 -0.000 0.000 0.232 39 R C 2.068 178.445 176.300 0.129 0.000 1.126 39 R CA 0.877 57.050 56.100 0.121 0.000 0.963 39 R CB -0.634 29.786 30.300 0.199 0.000 0.858 39 R HN 0.218 nan 8.270 nan 0.000 0.435 40 L N -0.315 120.918 121.223 0.017 0.000 2.109 40 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 40 L C 2.431 179.390 176.870 0.148 0.000 1.086 40 L CA 1.290 56.135 54.840 0.008 0.000 0.760 40 L CB -0.305 41.649 42.059 -0.175 0.000 0.910 40 L HN 0.154 nan 8.230 nan 0.000 0.437 41 R N -0.102 120.449 120.500 0.085 0.000 2.159 41 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 41 R C 2.555 178.910 176.300 0.091 0.000 1.131 41 R CA 1.497 57.644 56.100 0.079 0.000 0.982 41 R CB -0.407 29.918 30.300 0.043 0.000 0.868 41 R HN 0.463 nan 8.270 nan 0.000 0.453 42 S N 0.158 115.910 115.700 0.086 0.000 2.440 42 S HA -0.140 4.329 4.470 -0.000 0.000 0.238 42 S C 1.628 176.196 174.600 -0.053 0.000 1.010 42 S CA 0.943 59.142 58.200 -0.002 0.000 0.972 42 S CB -0.390 62.775 63.200 -0.058 0.000 0.774 42 S HN 0.227 nan 8.310 nan 0.000 0.501 43 F N 1.598 121.531 119.950 -0.027 0.000 2.451 43 F HA 0.261 4.788 4.527 -0.000 0.000 0.299 43 F C 1.983 177.767 175.800 -0.026 0.000 1.101 43 F CA 0.457 58.430 58.000 -0.046 0.000 1.436 43 F CB -0.356 38.620 39.000 -0.039 0.000 1.074 43 F HN 0.199 nan 8.300 nan 0.000 0.553 44 L N -0.847 120.458 121.223 0.138 0.000 2.156 44 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 44 L C 0.186 177.088 176.870 0.054 0.000 1.095 44 L CA 0.885 55.778 54.840 0.088 0.000 0.770 44 L CB -0.357 41.743 42.059 0.068 0.000 0.914 44 L HN -0.018 nan 8.230 nan 0.000 0.439 45 N N 0.289 119.003 118.700 0.024 0.000 2.776 45 N HA 0.248 4.988 4.740 -0.000 0.000 0.245 45 N C -2.477 173.014 175.510 -0.031 0.000 1.121 45 N CA -1.370 51.680 53.050 0.001 0.000 0.852 45 N CB 0.899 39.381 38.487 -0.008 0.000 1.142 45 N HN -0.056 nan 8.380 nan 0.000 0.514 46 P HA 0.136 nan 4.420 nan 0.000 0.271 46 P C 0.393 177.643 177.300 -0.082 0.000 1.233 46 P CA -0.110 62.953 63.100 -0.060 0.000 0.764 46 P CB 1.268 32.988 31.700 0.033 0.000 0.825 47 Q N 0.796 120.527 119.800 -0.116 0.000 2.398 47 Q HA 0.050 4.389 4.340 -0.000 0.000 0.204 47 Q C 0.898 176.842 176.000 -0.092 0.000 0.932 47 Q CA 0.959 56.704 55.803 -0.096 0.000 0.916 47 Q CB 0.141 28.822 28.738 -0.096 0.000 1.024 47 Q HN 0.639 nan 8.270 nan 0.000 0.504 48 T N -3.971 110.519 114.554 -0.107 0.000 2.896 48 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 48 T C 0.429 175.090 174.700 -0.066 0.000 1.108 48 T CA -0.708 61.339 62.100 -0.089 0.000 1.004 48 T CB 1.706 70.513 68.868 -0.101 0.000 1.159 48 T HN -0.268 nan 8.240 nan 0.000 0.499 49 E N 0.523 120.698 120.200 -0.042 0.000 2.153 49 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 49 E C 1.949 178.543 176.600 -0.010 0.000 0.988 49 E CA 1.169 57.574 56.400 0.007 0.000 0.811 49 E CB -0.089 29.616 29.700 0.009 0.000 0.746 49 E HN 0.741 nan 8.360 nan 0.000 0.466 50 K N 0.404 120.754 120.400 -0.084 0.000 2.026 50 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 50 K C 1.915 178.317 176.600 -0.330 0.000 1.048 50 K CA 1.217 57.387 56.287 -0.195 0.000 0.929 50 K CB -0.053 32.357 32.500 -0.151 0.000 0.713 50 K HN -0.007 nan 8.250 nan 0.000 0.439 51 V N 1.180 120.923 119.914 -0.285 0.000 2.343 51 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 51 V C 2.057 178.033 176.094 -0.197 0.000 1.051 51 V CA 1.902 63.990 62.300 -0.352 0.000 1.036 51 V CB -0.635 30.911 31.823 -0.462 0.000 0.654 51 V HN 0.345 nan 8.190 nan 0.000 0.451 52 F N 1.428 121.243 119.950 -0.225 0.000 2.069 52 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 52 F C 2.591 178.281 175.800 -0.183 0.000 1.113 52 F CA 1.935 59.839 58.000 -0.161 0.000 1.214 52 F CB -0.406 38.524 39.000 -0.117 0.000 0.978 52 F HN -0.018 nan 8.300 nan 0.000 0.474 53 R N 0.277 120.590 120.500 -0.312 0.000 2.083 53 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 53 R C 2.314 178.299 176.300 -0.525 0.000 1.137 53 R CA 2.194 58.046 56.100 -0.414 0.000 0.951 53 R CB -0.788 29.331 30.300 -0.302 0.000 0.851 53 R HN 0.374 nan 8.270 nan 0.000 0.434 54 I N -0.028 120.140 120.570 -0.671 0.000 2.163 54 I HA -0.221 3.948 4.170 -0.000 0.000 0.243 54 I C 2.512 178.314 176.117 -0.524 0.000 1.085 54 I CA 1.670 62.592 61.300 -0.630 0.000 1.347 54 I CB -0.574 37.039 38.000 -0.645 0.000 1.044 54 I HN 0.347 nan 8.210 nan 0.000 0.408 55 G N -0.257 108.260 108.800 -0.472 0.000 2.484 55 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 55 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 55 G C 1.553 176.287 174.900 -0.277 0.000 1.130 55 G CA 0.344 45.231 45.100 -0.355 0.000 0.784 55 G HN 0.270 nan 8.290 nan 0.000 0.543 56 E N 0.255 120.219 120.200 -0.394 0.000 2.140 56 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 56 E C 2.109 178.599 176.600 -0.182 0.000 0.973 56 E CA 0.463 56.660 56.400 -0.338 0.000 0.829 56 E CB -0.089 29.270 29.700 -0.569 0.000 0.781 56 E HN 0.633 nan 8.360 nan 0.000 0.466 57 E N 0.936 121.046 120.200 -0.151 0.000 2.152 57 E HA 0.022 4.371 4.350 -0.000 0.000 0.192 57 E C 0.392 176.994 176.600 0.004 0.000 0.983 57 E CA 0.212 56.590 56.400 -0.037 0.000 0.818 57 E CB 0.179 29.909 29.700 0.051 0.000 0.758 57 E HN 0.068 nan 8.360 nan 0.000 0.467 58 A N 1.814 124.637 122.820 0.005 0.000 2.498 58 A HA -0.015 4.305 4.320 -0.000 0.000 0.239 58 A C 0.274 177.891 177.584 0.056 0.000 1.068 58 A CA 0.409 52.495 52.037 0.083 0.000 0.766 58 A CB 0.227 19.352 19.000 0.208 0.000 1.003 58 A HN 0.412 nan 8.150 nan 0.000 0.497 59 D N 0.249 120.680 120.400 0.052 0.000 2.433 59 D HA 0.150 4.790 4.640 -0.000 0.000 0.211 59 D C 0.211 176.524 176.300 0.022 0.000 1.114 59 D CA 0.220 54.238 54.000 0.029 0.000 0.837 59 D CB 0.263 41.073 40.800 0.016 0.000 0.984 59 D HN 0.651 nan 8.370 nan 0.000 0.505 60 E N -0.393 119.826 120.200 0.032 0.000 2.380 60 E HA 0.432 4.782 4.350 -0.000 0.000 0.281 60 E C -2.199 174.374 176.600 -0.044 0.000 0.999 60 E CA -0.972 55.422 56.400 -0.010 0.000 0.800 60 E CB 1.775 31.461 29.700 -0.023 0.000 1.228 60 E HN 0.022 nan 8.360 nan 0.000 0.436 61 L N 3.162 124.306 121.223 -0.132 0.000 2.376 61 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 61 L C -1.138 175.598 176.870 -0.224 0.000 0.987 61 L CA -0.212 54.444 54.840 -0.307 0.000 0.828 61 L CB 1.657 43.444 42.059 -0.454 0.000 1.249 61 L HN 0.630 nan 8.230 nan 0.000 0.409 62 E N 2.683 122.757 120.200 -0.210 0.000 2.179 62 E HA 0.654 5.004 4.350 -0.000 0.000 0.275 62 E C -1.143 175.381 176.600 -0.126 0.000 0.945 62 E CA -0.503 55.813 56.400 -0.139 0.000 0.792 62 E CB 1.285 30.918 29.700 -0.111 0.000 1.125 62 E HN 0.719 nan 8.360 nan 0.000 0.397 63 T N 1.501 116.004 114.554 -0.085 0.000 2.887 63 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 63 T C -0.168 174.516 174.700 -0.026 0.000 1.021 63 T CA -0.817 61.258 62.100 -0.043 0.000 1.000 63 T CB 0.808 69.650 68.868 -0.044 0.000 1.034 63 T HN 0.373 nan 8.240 nan 0.000 0.467 64 I N 2.487 123.053 120.570 -0.007 0.000 2.439 64 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 64 I C -0.423 175.700 176.117 0.010 0.000 1.023 64 I CA -1.255 60.042 61.300 -0.004 0.000 1.100 64 I CB 2.068 40.062 38.000 -0.009 0.000 1.238 64 I HN 0.443 nan 8.210 nan 0.000 0.445 65 V N 6.959 126.878 119.914 0.009 0.000 2.555 65 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 65 V C 0.414 176.518 176.094 0.016 0.000 1.044 65 V CA -0.337 61.973 62.300 0.015 0.000 1.026 65 V CB 1.342 33.172 31.823 0.011 0.000 0.981 65 V HN 0.554 nan 8.190 nan 0.000 0.480 66 V N 3.564 123.491 119.914 0.022 0.000 3.166 66 V HA 0.505 4.625 4.120 -0.000 0.000 0.317 66 V C 0.805 176.913 176.094 0.023 0.000 1.136 66 V CA -0.832 61.482 62.300 0.022 0.000 1.035 66 V CB 1.987 33.826 31.823 0.027 0.000 1.110 66 V HN 0.692 nan 8.190 nan 0.000 0.450 67 M N 1.560 121.174 119.600 0.023 0.000 2.132 67 M HA 0.109 4.589 4.480 -0.000 0.000 0.263 67 M C 0.493 176.807 176.300 0.024 0.000 1.065 67 M CA 2.089 57.401 55.300 0.020 0.000 1.122 67 M CB -0.364 32.247 32.600 0.018 0.000 1.365 67 M HN 1.058 nan 8.290 nan 0.000 0.411 68 N N -2.031 116.687 118.700 0.030 0.000 3.261 68 N HA 0.105 4.845 4.740 -0.000 0.000 0.248 68 N C -0.547 174.991 175.510 0.046 0.000 1.498 68 N CA -0.712 52.358 53.050 0.033 0.000 0.884 68 N CB 0.439 38.941 38.487 0.025 0.000 1.428 68 N HN -0.103 nan 8.380 nan 0.000 0.517 69 E N -0.385 119.844 120.200 0.048 0.000 2.204 69 E HA -0.054 4.295 4.350 -0.000 0.000 0.195 69 E C 1.105 177.757 176.600 0.087 0.000 0.990 69 E CA 0.917 57.358 56.400 0.068 0.000 0.821 69 E CB -0.063 29.671 29.700 0.057 0.000 0.750 69 E HN 0.386 nan 8.360 nan 0.000 0.477 70 R N 0.767 121.302 120.500 0.058 0.000 2.075 70 R HA -0.137 4.202 4.340 -0.000 0.000 0.232 70 R C 2.340 178.704 176.300 0.107 0.000 1.126 70 R CA 1.257 57.395 56.100 0.063 0.000 0.963 70 R CB -0.186 30.127 30.300 0.021 0.000 0.858 70 R HN 0.192 nan 8.270 nan 0.000 0.435 71 E N 0.769 121.014 120.200 0.076 0.000 2.110 71 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 71 E C 1.969 178.616 176.600 0.077 0.000 0.988 71 E CA 1.045 57.486 56.400 0.068 0.000 0.804 71 E CB -0.011 29.714 29.700 0.043 0.000 0.745 71 E HN 0.361 nan 8.360 nan 0.000 0.458 72 A N 0.680 123.550 122.820 0.084 0.000 1.908 72 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 72 A C 1.991 179.621 177.584 0.078 0.000 1.181 72 A CA 1.428 53.507 52.037 0.070 0.000 0.627 72 A CB -0.933 18.114 19.000 0.079 0.000 0.818 72 A HN 0.508 nan 8.150 nan 0.000 0.445 73 F N 0.046 119.996 119.950 0.001 0.000 2.075 73 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 73 F C 2.007 177.802 175.800 -0.009 0.000 1.113 73 F CA 2.021 60.020 58.000 -0.002 0.000 1.218 73 F CB -0.169 38.834 39.000 0.004 0.000 0.984 73 F HN 0.250 nan 8.300 nan 0.000 0.472 74 I N -0.646 120.029 120.570 0.175 0.000 2.353 74 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 74 I C 2.154 178.256 176.117 -0.025 0.000 1.119 74 I CA 0.902 62.244 61.300 0.071 0.000 1.417 74 I CB -0.201 37.878 38.000 0.131 0.000 1.078 74 I HN 0.284 nan 8.210 nan 0.000 0.421 75 L N 1.043 122.258 121.223 -0.013 0.000 2.046 75 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 75 L C 2.412 179.237 176.870 -0.075 0.000 1.077 75 L CA 2.020 56.842 54.840 -0.031 0.000 0.747 75 L CB -0.893 41.158 42.059 -0.013 0.000 0.896 75 L HN 0.330 nan 8.230 nan 0.000 0.432 76 E N -0.422 119.708 120.200 -0.117 0.000 2.058 76 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 76 E C 2.050 178.538 176.600 -0.185 0.000 0.997 76 E CA 1.332 57.629 56.400 -0.170 0.000 0.801 76 E CB -0.168 29.405 29.700 -0.212 0.000 0.746 76 E HN 0.614 nan 8.360 nan 0.000 0.450 77 A N 1.347 124.026 122.820 -0.236 0.000 1.908 77 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 77 A C 1.941 179.451 177.584 -0.123 0.000 1.181 77 A CA 1.764 53.673 52.037 -0.212 0.000 0.627 77 A CB -0.669 18.172 19.000 -0.265 0.000 0.818 77 A HN 0.273 nan 8.150 nan 0.000 0.445 78 N N 0.143 118.786 118.700 -0.094 0.000 2.120 78 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 78 N C 1.618 177.090 175.510 -0.064 0.000 1.024 78 N CA 1.395 54.405 53.050 -0.067 0.000 0.852 78 N CB -0.487 37.971 38.487 -0.048 0.000 1.003 78 N HN 0.522 nan 8.380 nan 0.000 0.424 79 L N 0.305 121.503 121.223 -0.041 0.000 2.109 79 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 79 L C 2.050 178.949 176.870 0.048 0.000 1.086 79 L CA 0.604 55.465 54.840 0.036 0.000 0.760 79 L CB -0.309 41.794 42.059 0.072 0.000 0.910 79 L HN 0.103 nan 8.230 nan 0.000 0.437 80 I N -0.014 120.537 120.570 -0.032 0.000 2.226 80 I HA -0.299 3.870 4.170 -0.000 0.000 0.245 80 I C 2.518 178.617 176.117 -0.029 0.000 1.100 80 I CA 1.433 62.711 61.300 -0.038 0.000 1.374 80 I CB -0.241 37.704 38.000 -0.093 0.000 1.057 80 I HN 0.209 nan 8.210 nan 0.000 0.413 81 K N 0.662 121.028 120.400 -0.056 0.000 2.097 81 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 81 K C 2.182 178.727 176.600 -0.092 0.000 1.050 81 K CA 1.236 57.486 56.287 -0.063 0.000 0.938 81 K CB -0.133 32.328 32.500 -0.065 0.000 0.718 81 K HN 0.213 nan 8.250 nan 0.000 0.442 82 K N 0.147 120.458 120.400 -0.149 0.000 2.025 82 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 82 K C 1.456 177.850 176.600 -0.343 0.000 1.049 82 K CA 1.513 57.614 56.287 -0.309 0.000 0.933 82 K CB 0.037 32.239 32.500 -0.497 0.000 0.714 82 K HN 0.173 nan 8.250 nan 0.000 0.438 83 Y N 0.009 120.286 120.300 -0.039 0.000 2.481 83 Y HA 0.226 4.776 4.550 -0.000 0.000 0.258 83 Y C -0.097 175.785 175.900 -0.029 0.000 1.103 83 Y CA -0.640 57.441 58.100 -0.032 0.000 1.287 83 Y CB 0.714 39.153 38.460 -0.034 0.000 1.108 83 Y HN -0.111 nan 8.280 nan 0.000 0.529 84 R N 0.264 120.815 120.500 0.085 0.000 3.038 84 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 84 R C -2.931 173.401 176.300 0.053 0.000 0.866 84 R CA 0.058 56.185 56.100 0.045 0.000 0.601 84 R CB -2.268 28.042 30.300 0.018 0.000 1.107 84 R HN 0.275 nan 8.270 nan 0.000 0.492 85 P HA -0.001 nan 4.420 nan 0.000 0.271 85 P C 0.999 178.324 177.300 0.041 0.000 1.218 85 P CA -0.252 62.884 63.100 0.060 0.000 0.780 85 P CB 0.592 32.335 31.700 0.072 0.000 0.901 86 K N 1.432 121.816 120.400 -0.027 0.000 2.160 86 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 86 K C 0.566 177.055 176.600 -0.185 0.000 1.047 86 K CA 1.958 58.142 56.287 -0.172 0.000 0.930 86 K CB -0.674 31.615 32.500 -0.352 0.000 0.720 86 K HN 0.373 nan 8.250 nan 0.000 0.450 87 Y N 1.090 121.481 120.300 0.153 0.000 2.457 87 Y HA 0.227 4.776 4.550 -0.000 0.000 0.263 87 Y C -0.134 175.943 175.900 0.295 0.000 1.164 87 Y CA -0.702 57.516 58.100 0.196 0.000 1.274 87 Y CB -0.029 38.536 38.460 0.175 0.000 1.097 87 Y HN 0.099 nan 8.280 nan 0.000 0.523 88 N N -0.092 118.801 118.700 0.321 0.000 2.498 88 N HA 0.352 5.092 4.740 -0.000 0.000 0.287 88 N C -0.673 174.914 175.510 0.128 0.000 1.097 88 N CA -0.518 52.659 53.050 0.212 0.000 0.973 88 N CB 1.576 40.096 38.487 0.055 0.000 1.153 88 N HN -0.073 nan 8.380 nan 0.000 0.472 89 V N -0.074 119.908 119.914 0.114 0.000 2.924 89 V HA 0.424 4.544 4.120 -0.000 0.000 0.305 89 V C 0.489 176.607 176.094 0.041 0.000 1.073 89 V CA -0.322 62.022 62.300 0.073 0.000 1.098 89 V CB 0.702 32.567 31.823 0.071 0.000 1.000 89 V HN 0.589 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 0.016 0.000 0.921 90 R CB 0.000 30.307 30.300 0.011 0.000 0.687 90 R HN 0.000 nan 8.270 nan 0.000 0.535