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 1c1j_1_B DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKNA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.308 175.328 -0.034 0.000 0.993 1 H CA 0.000 55.962 56.048 -0.143 0.000 1.023 1 H CB 0.000 29.701 29.762 -0.101 0.000 1.292 2 L N 2.832 124.042 121.223 -0.023 0.000 2.275 2 L HA -0.049 4.291 4.340 0.000 0.000 0.215 2 L C 2.343 179.409 176.870 0.327 0.000 1.119 2 L CA 0.786 55.734 54.840 0.180 0.000 0.790 2 L CB -0.009 42.038 42.059 -0.019 0.000 0.919 2 L HN 0.502 nan 8.230 nan 0.000 0.443 3 L N -0.802 120.732 121.223 0.520 0.000 2.313 3 L HA -0.140 4.200 4.340 0.000 0.000 0.214 3 L C 2.391 179.364 176.870 0.171 0.000 1.119 3 L CA 0.895 55.898 54.840 0.272 0.000 0.809 3 L CB -0.175 41.970 42.059 0.143 0.000 0.933 3 L HN 0.422 nan 8.230 nan 0.000 0.449 4 Q N -1.176 118.715 119.800 0.151 0.000 2.165 4 Q HA -0.125 4.215 4.340 0.000 0.000 0.197 4 Q C 2.083 178.197 176.000 0.191 0.000 0.952 4 Q CA 0.793 56.644 55.803 0.080 0.000 0.848 4 Q CB -0.066 28.531 28.738 -0.234 0.000 0.931 4 Q HN 0.295 nan 8.270 nan 0.000 0.470 5 F N 2.492 122.489 119.950 0.078 0.000 2.126 5 F HA -0.164 4.363 4.527 0.000 0.000 0.299 5 F C 2.238 178.084 175.800 0.075 0.000 1.096 5 F CA 1.430 59.482 58.000 0.087 0.000 1.255 5 F CB -0.343 38.721 39.000 0.106 0.000 0.997 5 F HN -0.084 nan 8.300 nan 0.000 0.479 6 R N 0.552 121.091 120.500 0.065 0.000 2.091 6 R HA -0.198 4.142 4.340 0.000 0.000 0.238 6 R C 2.300 178.625 176.300 0.042 0.000 1.136 6 R CA 1.856 57.932 56.100 -0.040 0.000 0.959 6 R CB -0.200 30.121 30.300 0.034 0.000 0.856 6 R HN 0.284 nan 8.270 nan 0.000 0.437 7 K N -0.279 120.207 120.400 0.142 0.000 2.062 7 K HA -0.062 4.258 4.320 0.000 0.000 0.205 7 K C 2.207 178.994 176.600 0.312 0.000 1.051 7 K CA 1.569 57.985 56.287 0.215 0.000 0.941 7 K CB -0.034 32.644 32.500 0.297 0.000 0.719 7 K HN 0.194 nan 8.250 nan 0.000 0.440 8 M N 0.366 120.168 119.600 0.336 0.000 2.117 8 M HA -0.181 4.299 4.480 0.000 0.000 0.262 8 M C 2.103 178.597 176.300 0.323 0.000 1.065 8 M CA 1.620 57.179 55.300 0.431 0.000 1.114 8 M CB -0.345 32.400 32.600 0.242 0.000 1.361 8 M HN 0.131 nan 8.290 nan 0.000 0.408 9 I N -0.121 120.521 120.570 0.121 0.000 2.252 9 I HA -0.276 3.894 4.170 0.000 0.000 0.245 9 I C 2.522 178.670 176.117 0.051 0.000 1.102 9 I CA 1.223 62.531 61.300 0.013 0.000 1.385 9 I CB -0.360 37.498 38.000 -0.237 0.000 1.064 9 I HN 0.254 nan 8.210 nan 0.000 0.414 10 K N 1.246 121.680 120.400 0.057 0.000 2.097 10 K HA -0.238 4.082 4.320 0.000 0.000 0.206 10 K C 2.156 178.776 176.600 0.033 0.000 1.049 10 K CA 1.551 57.866 56.287 0.047 0.000 0.933 10 K CB 0.053 32.578 32.500 0.041 0.000 0.717 10 K HN 0.046 nan 8.250 nan 0.000 0.442 11 K N -0.154 120.279 120.400 0.054 0.000 2.007 11 K HA -0.016 4.304 4.320 0.000 0.000 0.206 11 K C 2.093 178.681 176.600 -0.021 0.000 1.047 11 K CA 1.524 57.762 56.287 -0.081 0.000 0.937 11 K CB 0.092 32.422 32.500 -0.284 0.000 0.718 11 K HN 0.107 nan 8.250 nan 0.000 0.438 12 M N -0.607 119.090 119.600 0.162 0.000 2.200 12 M HA -0.087 4.393 4.480 0.000 0.000 0.265 12 M C 2.018 178.381 176.300 0.104 0.000 1.066 12 M CA 1.380 56.787 55.300 0.179 0.000 1.127 12 M CB -0.291 32.464 32.600 0.258 0.000 1.379 12 M HN 0.141 nan 8.290 nan 0.000 0.420 13 T N -0.289 114.320 114.554 0.091 0.000 3.031 13 T HA 0.311 4.661 4.350 0.000 0.000 0.254 13 T C 0.785 175.510 174.700 0.043 0.000 1.060 13 T CA 1.121 63.271 62.100 0.082 0.000 1.135 13 T CB 0.135 69.074 68.868 0.118 0.000 0.896 13 T HN 0.674 nan 8.240 nan 0.000 0.472 17 E N 2.908 123.116 120.200 0.014 0.000 2.104 17 E HA 0.157 4.507 4.350 0.000 0.000 0.278 17 E C -2.094 174.541 176.600 0.059 0.000 1.127 17 E CA -2.160 54.261 56.400 0.034 0.000 0.897 17 E CB 0.805 30.522 29.700 0.028 0.000 1.043 17 E HN 0.170 nan 8.360 nan 0.000 0.410 18 P HA -0.215 nan 4.420 nan 0.000 0.216 18 P C 1.155 178.492 177.300 0.060 0.000 1.153 18 P CA 0.843 63.996 63.100 0.088 0.000 0.858 18 P CB 0.184 31.859 31.700 -0.042 0.000 0.789 19 V N -0.982 118.967 119.914 0.058 0.000 2.568 19 V HA -0.180 3.940 4.120 0.000 0.000 0.253 19 V C 2.281 178.499 176.094 0.208 0.000 1.072 19 V CA 1.663 64.020 62.300 0.095 0.000 1.084 19 V CB -0.832 31.060 31.823 0.115 0.000 0.676 19 V HN 0.001 nan 8.190 nan 0.000 0.469 20 V N -0.875 119.133 119.914 0.157 0.000 2.490 20 V HA -0.043 4.077 4.120 0.000 0.000 0.238 20 V C 2.238 178.427 176.094 0.159 0.000 1.056 20 V CA 1.714 64.118 62.300 0.173 0.000 1.075 20 V CB -0.158 31.718 31.823 0.089 0.000 0.746 20 V HN 0.548 nan 8.190 nan 0.000 0.479 21 S N -1.343 114.378 115.700 0.035 0.000 2.470 21 S HA 0.030 4.500 4.470 0.000 0.000 0.225 21 S C 1.540 175.985 174.600 -0.259 0.000 1.006 21 S CA 0.997 59.142 58.200 -0.092 0.000 0.934 21 S CB -0.170 62.801 63.200 -0.381 0.000 0.778 21 S HN 0.664 nan 8.310 nan 0.000 0.517 22 Y N 0.125 120.438 120.300 0.021 0.000 2.585 22 Y HA 0.444 4.994 4.550 0.000 0.000 0.272 22 Y C 2.380 178.208 175.900 -0.121 0.000 1.119 22 Y CA -0.012 58.007 58.100 -0.135 0.000 1.255 22 Y CB -0.303 37.873 38.460 -0.472 0.000 1.284 22 Y HN 0.202 nan 8.280 nan 0.000 0.499 23 A N 0.174 122.953 122.820 -0.068 0.000 2.084 23 A HA -0.160 4.160 4.320 0.000 0.000 0.221 23 A C 0.795 177.949 177.584 -0.717 0.000 1.161 23 A CA 1.756 53.513 52.037 -0.467 0.000 0.653 23 A CB -0.958 17.588 19.000 -0.756 0.000 0.802 23 A HN 0.480 nan 8.150 nan 0.000 0.457 24 F N -3.544 116.487 119.950 0.135 0.000 2.815 24 F HA 0.320 4.847 4.527 0.000 0.000 0.335 24 F C 0.150 176.045 175.800 0.158 0.000 1.179 24 F CA -1.236 56.843 58.000 0.131 0.000 1.204 24 F CB -0.332 38.723 39.000 0.091 0.000 1.050 24 F HN 0.153 nan 8.300 nan 0.000 0.510 25 Y N 1.391 121.784 120.300 0.156 0.000 2.379 25 Y HA 0.444 4.995 4.550 0.000 0.000 0.337 25 Y C 1.552 177.491 175.900 0.066 0.000 1.238 25 Y CA 0.819 58.973 58.100 0.089 0.000 1.405 25 Y CB 0.436 38.900 38.460 0.006 0.000 1.310 25 Y HN 0.373 nan 8.280 nan 0.000 0.569 26 G N 2.221 110.855 108.800 -0.278 0.000 2.660 26 G HA2 -0.393 3.568 3.960 0.000 0.000 0.338 26 G HA3 -0.393 3.568 3.960 0.000 0.000 0.338 26 G C 0.895 175.671 174.900 -0.207 0.000 1.336 26 G CA 0.714 45.589 45.100 -0.375 0.000 0.990 26 G HN 0.876 nan 8.290 nan 0.000 0.537 27 c N -1.963 116.534 118.600 -0.172 0.000 3.019 27 c HA 0.503 5.073 4.570 0.000 0.000 0.295 27 c C 1.890 175.881 174.090 -0.165 0.000 1.256 27 c CA 0.811 57.047 56.329 -0.157 0.000 1.706 27 c CB -0.628 41.712 42.510 -0.283 0.000 2.153 27 c HN 0.512 nan 8.230 nan 0.000 0.618 28 Y N -1.998 118.358 120.300 0.092 0.000 2.432 28 Y HA 0.112 4.662 4.550 0.000 0.000 0.252 28 Y C 2.351 178.340 175.900 0.149 0.000 1.097 28 Y CA 0.018 58.203 58.100 0.141 0.000 1.250 28 Y CB -0.219 38.362 38.460 0.201 0.000 1.245 28 Y HN 0.233 nan 8.280 nan 0.000 0.522 29 c N 0.204 118.986 118.600 0.303 0.000 2.440 29 c HA -0.095 4.475 4.570 0.000 0.000 0.282 29 c C 2.172 176.348 174.090 0.144 0.000 1.223 29 c CA 1.375 57.847 56.329 0.238 0.000 1.744 29 c CB -1.437 41.222 42.510 0.247 0.000 2.061 29 c HN 0.641 nan 8.230 nan 0.000 0.456 30 G N 1.402 110.261 108.800 0.098 0.000 2.444 30 G HA2 0.239 4.199 3.960 0.000 0.000 0.289 30 G HA3 0.239 4.199 3.960 0.000 0.000 0.289 30 G C 0.221 175.162 174.900 0.070 0.000 0.814 30 G CA 0.555 45.666 45.100 0.018 0.000 1.820 30 G HN 0.676 nan 8.290 nan 0.000 0.453 31 S N 0.071 115.813 115.700 0.069 0.000 4.573 31 S HA 0.104 4.574 4.470 0.000 0.000 0.281 31 S C 1.371 176.043 174.600 0.119 0.000 0.666 31 S CA 1.582 59.840 58.200 0.096 0.000 1.245 31 S CB -0.856 62.393 63.200 0.083 0.000 2.270 31 S HN 2.571 nan 8.310 nan 0.000 0.329 32 G N 2.429 111.318 108.800 0.149 0.000 2.681 32 G HA2 0.379 4.339 3.960 0.000 0.000 0.220 32 G HA3 0.379 4.339 3.960 0.000 0.000 0.220 32 G C 0.110 175.145 174.900 0.225 0.000 1.353 32 G CA -0.158 45.048 45.100 0.177 0.000 0.872 32 G HN 2.034 nan 8.290 nan 0.000 0.557 33 G N -1.243 107.654 108.800 0.161 0.000 2.490 33 G HA2 0.911 4.871 3.960 0.000 0.000 0.308 33 G HA3 0.911 4.871 3.960 0.000 0.000 0.308 33 G C -1.194 173.525 174.900 -0.302 0.000 1.286 33 G CA 0.360 45.357 45.100 -0.171 0.000 0.825 33 G HN 1.818 nan 8.290 nan 0.000 0.479 34 R N -0.687 119.380 120.500 -0.722 0.000 2.563 34 R HA 0.625 4.965 4.340 0.000 0.000 0.262 34 R C 0.463 176.545 176.300 -0.364 0.000 1.128 34 R CA 0.019 55.908 56.100 -0.351 0.000 0.969 34 R CB 1.091 31.295 30.300 -0.161 0.000 1.251 34 R HN 2.498 nan 8.270 nan 0.000 0.442 35 G N 2.798 111.535 108.800 -0.106 0.000 2.536 35 G HA2 -0.341 3.619 3.960 0.000 0.000 0.277 35 G HA3 -0.341 3.619 3.960 0.000 0.000 0.277 35 G C -0.894 174.045 174.900 0.065 0.000 1.155 35 G CA 0.392 45.476 45.100 -0.026 0.000 0.960 35 G HN 0.670 nan 8.290 nan 0.000 0.544 36 K N 1.801 122.216 120.400 0.025 0.000 2.324 36 K HA 0.598 4.918 4.320 0.000 0.000 0.253 36 K C -2.620 174.014 176.600 0.058 0.000 0.932 36 K CA -1.908 54.397 56.287 0.030 0.000 0.799 36 K CB 2.255 34.728 32.500 -0.046 0.000 1.154 36 K HN 0.249 nan 8.250 nan 0.000 0.425 37 P HA -0.050 nan 4.420 nan 0.000 0.261 37 P C -0.157 177.083 177.300 -0.101 0.000 1.183 37 P CA 0.044 63.173 63.100 0.049 0.000 0.761 37 P CB 0.730 32.371 31.700 -0.098 0.000 0.785 38 K N 2.883 123.152 120.400 -0.217 0.000 2.009 38 K HA -0.104 4.216 4.320 0.000 0.000 0.210 38 K C 1.155 177.522 176.600 -0.390 0.000 1.049 38 K CA 1.764 57.760 56.287 -0.484 0.000 0.929 38 K CB -0.198 31.698 32.500 -1.007 0.000 0.714 38 K HN 0.704 nan 8.250 nan 0.000 0.440 39 N N -3.553 114.998 118.700 -0.249 0.000 3.439 39 N HA 0.236 4.976 4.740 0.000 0.000 0.313 39 N C 0.559 176.076 175.510 0.013 0.000 1.598 39 N CA 0.108 53.106 53.050 -0.086 0.000 0.830 39 N CB 0.179 38.651 38.487 -0.025 0.000 1.849 39 N HN -0.110 nan 8.380 nan 0.000 0.598 40 A N -0.043 122.812 122.820 0.057 0.000 1.917 40 A HA -0.121 4.199 4.320 0.000 0.000 0.219 40 A C 1.805 179.453 177.584 0.107 0.000 1.182 40 A CA 2.734 54.816 52.037 0.075 0.000 0.633 40 A CB -1.578 17.474 19.000 0.087 0.000 0.819 40 A HN 0.773 nan 8.150 nan 0.000 0.448 41 T N -0.590 114.037 114.554 0.122 0.000 2.857 41 T HA -0.094 4.256 4.350 0.000 0.000 0.266 41 T C 1.632 176.433 174.700 0.168 0.000 1.048 41 T CA 1.381 63.559 62.100 0.131 0.000 1.139 41 T CB -0.319 68.473 68.868 -0.127 0.000 0.874 41 T HN 0.507 nan 8.240 nan 0.000 0.455 42 D N 0.857 121.359 120.400 0.169 0.000 2.219 42 D HA -0.028 4.612 4.640 0.000 0.000 0.205 42 D C 2.210 178.634 176.300 0.207 0.000 0.970 42 D CA 0.610 54.745 54.000 0.225 0.000 0.851 42 D CB -0.081 40.791 40.800 0.121 0.000 0.943 42 D HN 0.254 nan 8.370 nan 0.000 0.488 43 R N -0.717 119.865 120.500 0.136 0.000 2.115 43 R HA -0.014 4.326 4.340 0.000 0.000 0.226 43 R C 2.163 178.545 176.300 0.137 0.000 1.100 43 R CA 0.990 57.164 56.100 0.123 0.000 0.980 43 R CB -0.341 29.998 30.300 0.065 0.000 0.875 43 R HN 0.174 nan 8.270 nan 0.000 0.445 44 c N -0.495 118.178 118.600 0.123 0.000 2.429 44 c HA -0.119 4.451 4.570 0.000 0.000 0.277 44 c C 2.745 176.849 174.090 0.024 0.000 1.262 44 c CA 0.480 56.816 56.329 0.012 0.000 1.733 44 c CB -0.910 41.576 42.510 -0.040 0.000 2.010 44 c HN 0.675 nan 8.230 nan 0.000 0.483 45 c N -0.177 118.546 118.600 0.204 0.000 2.457 45 c HA -0.071 4.499 4.570 0.000 0.000 0.278 45 c C 2.421 176.590 174.090 0.131 0.000 1.309 45 c CA 0.689 57.154 56.329 0.226 0.000 1.735 45 c CB -1.664 41.049 42.510 0.338 0.000 1.992 45 c HN 0.707 nan 8.230 nan 0.000 0.493 46 F N 1.840 121.737 119.950 -0.088 0.000 2.102 46 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 46 F C 2.183 177.838 175.800 -0.242 0.000 1.105 46 F CA 1.952 59.722 58.000 -0.384 0.000 1.239 46 F CB -0.236 38.386 39.000 -0.631 0.000 0.991 46 F HN 0.031 nan 8.300 nan 0.000 0.474 47 V N 0.529 120.220 119.914 -0.371 0.000 2.358 47 V HA -0.334 3.786 4.120 0.000 0.000 0.246 47 V C 2.526 178.403 176.094 -0.362 0.000 1.047 47 V CA 2.289 64.332 62.300 -0.428 0.000 1.035 47 V CB -1.247 30.451 31.823 -0.208 0.000 0.658 47 V HN 0.536 nan 8.190 nan 0.000 0.452 48 H N 0.229 119.086 119.070 -0.355 0.000 2.422 48 H HA -0.198 4.358 4.556 0.000 0.000 0.298 48 H C 1.998 177.034 175.328 -0.488 0.000 1.098 48 H CA 2.006 57.793 56.048 -0.434 0.000 1.315 48 H CB 0.043 29.561 29.762 -0.408 0.000 1.382 48 H HN 0.417 nan 8.280 nan 0.000 0.523 49 D N -0.361 119.860 120.400 -0.298 0.000 2.149 49 D HA -0.086 4.554 4.640 0.000 0.000 0.201 49 D C 2.464 178.594 176.300 -0.283 0.000 0.972 49 D CA 0.764 54.614 54.000 -0.250 0.000 0.835 49 D CB -0.569 40.176 40.800 -0.091 0.000 0.966 49 D HN 0.349 nan 8.370 nan 0.000 0.476 50 c N 0.020 118.364 118.600 -0.427 0.000 2.435 50 c HA -0.075 4.495 4.570 0.000 0.000 0.279 50 c C 2.955 176.889 174.090 -0.259 0.000 1.321 50 c CA -0.154 55.949 56.329 -0.376 0.000 1.752 50 c CB -0.880 41.303 42.510 -0.544 0.000 1.959 50 c HN 0.470 nan 8.230 nan 0.000 0.500 51 c N -0.151 118.272 118.600 -0.295 0.000 2.473 51 c HA -0.116 4.454 4.570 0.000 0.000 0.279 51 c C 2.565 176.592 174.090 -0.105 0.000 1.250 51 c CA 0.986 57.175 56.329 -0.232 0.000 1.713 51 c CB -1.443 40.869 42.510 -0.329 0.000 2.066 51 c HN 0.648 nan 8.230 nan 0.000 0.474 52 Y N 1.032 121.115 120.300 -0.362 0.000 2.384 52 Y HA -0.091 4.459 4.550 -0.000 0.000 0.289 52 Y C 2.335 178.121 175.900 -0.190 0.000 1.152 52 Y CA 1.726 59.652 58.100 -0.289 0.000 1.258 52 Y CB -0.848 37.439 38.460 -0.289 0.000 0.979 52 Y HN 0.455 nan 8.280 nan 0.000 0.549 53 E N -0.056 120.133 120.200 -0.019 0.000 2.208 53 E HA -0.110 4.240 4.350 0.000 0.000 0.193 53 E C 1.949 178.514 176.600 -0.057 0.000 0.988 53 E CA 0.899 57.275 56.400 -0.041 0.000 0.828 53 E CB 0.068 29.731 29.700 -0.061 0.000 0.763 53 E HN 0.200 nan 8.360 nan 0.000 0.478 54 K N -0.868 119.487 120.400 -0.076 0.000 2.137 54 K HA 0.104 4.425 4.320 0.000 0.000 0.202 54 K C -0.097 176.454 176.600 -0.081 0.000 1.052 54 K CA 0.125 56.366 56.287 -0.078 0.000 0.961 54 K CB 0.311 32.757 32.500 -0.090 0.000 0.741 54 K HN -0.098 nan 8.250 nan 0.000 0.452 55 V N 2.485 122.338 119.914 -0.102 0.000 2.475 55 V HA -0.065 4.055 4.120 0.000 0.000 0.292 55 V C 0.448 176.484 176.094 -0.096 0.000 1.003 55 V CA 0.588 62.816 62.300 -0.119 0.000 1.120 55 V CB 0.567 32.277 31.823 -0.188 0.000 0.937 55 V HN 0.267 nan 8.190 nan 0.000 0.476 68 P HA -0.098 nan 4.420 nan 0.000 0.222 68 P C 1.144 178.027 177.300 -0.695 0.000 1.147 68 P CA 0.765 63.434 63.100 -0.719 0.000 0.790 68 P CB 0.777 31.660 31.700 -1.362 0.000 0.780 69 K N -1.094 118.914 120.400 -0.653 0.000 2.067 69 K HA -0.023 4.297 4.320 0.000 0.000 0.203 69 K C 1.498 177.421 176.600 -1.129 0.000 1.048 69 K CA 1.220 56.946 56.287 -0.935 0.000 0.954 69 K CB -0.188 31.537 32.500 -1.291 0.000 0.737 69 K HN 0.135 nan 8.250 nan 0.000 0.444 70 W N 0.723 121.890 121.300 -0.223 0.000 3.127 70 W HA 0.228 4.889 4.660 0.001 0.000 0.344 70 W C -0.422 176.078 176.519 -0.032 0.000 1.151 70 W CA -0.939 56.261 57.345 -0.242 0.000 1.765 70 W CB 0.550 29.943 29.460 -0.111 0.000 1.085 70 W HN -0.174 nan 8.180 nan 0.000 0.596 71 D N 1.294 121.735 120.400 0.067 0.000 2.277 71 D HA 0.065 4.705 4.640 0.000 0.000 0.249 71 D C -0.290 176.054 176.300 0.073 0.000 1.134 71 D CA 0.222 54.275 54.000 0.088 0.000 0.863 71 D CB 0.854 41.671 40.800 0.029 0.000 1.143 71 D HN -0.209 nan 8.370 nan 0.000 0.458 72 D N 1.588 122.039 120.400 0.084 0.000 2.351 72 D HA 0.114 4.754 4.640 0.000 0.000 0.251 72 D C -0.013 176.288 176.300 0.001 0.000 1.137 72 D CA 0.037 54.024 54.000 -0.021 0.000 0.879 72 D CB 0.594 41.396 40.800 0.003 0.000 1.181 72 D HN 0.316 nan 8.370 nan 0.000 0.448 73 Y N -1.169 119.189 120.300 0.098 0.000 2.675 73 Y HA 0.626 5.177 4.550 0.000 0.000 0.328 73 Y C 0.140 176.127 175.900 0.145 0.000 1.092 73 Y CA -1.427 56.720 58.100 0.077 0.000 1.190 73 Y CB 0.347 38.824 38.460 0.028 0.000 1.350 73 Y HN 0.109 nan 8.280 nan 0.000 0.525 74 T N 1.089 115.922 114.554 0.466 0.000 2.807 74 T HA 0.694 5.044 4.350 0.000 0.000 0.279 74 T C -1.528 173.409 174.700 0.395 0.000 0.993 74 T CA -0.327 61.983 62.100 0.350 0.000 0.970 74 T CB 0.303 69.262 68.868 0.151 0.000 0.950 74 T HN 0.926 nan 8.240 nan 0.000 0.441 75 Y N 0.603 120.992 120.300 0.148 0.000 2.670 75 Y HA 0.812 5.362 4.550 0.000 0.000 0.334 75 Y C -1.257 174.650 175.900 0.011 0.000 1.185 75 Y CA -1.475 56.643 58.100 0.031 0.000 1.053 75 Y CB 0.852 39.314 38.460 0.003 0.000 1.298 75 Y HN 0.697 nan 8.280 nan 0.000 0.459 76 S N -0.779 114.769 115.700 -0.254 0.000 2.540 76 S HA 0.251 4.721 4.470 0.000 0.000 0.275 76 S C -1.531 172.977 174.600 -0.153 0.000 1.123 76 S CA -0.772 57.271 58.200 -0.262 0.000 0.907 76 S CB 1.235 64.371 63.200 -0.106 0.000 1.081 76 S HN 0.836 nan 8.310 nan 0.000 0.476 77 W N 2.394 123.665 121.300 -0.048 0.000 3.387 77 W HA 0.244 4.904 4.660 -0.000 0.000 0.403 77 W C 0.947 177.478 176.519 0.020 0.000 1.073 77 W CA -0.383 56.986 57.345 0.039 0.000 1.866 77 W CB 0.239 29.727 29.460 0.046 0.000 0.981 77 W HN 0.506 nan 8.180 nan 0.000 0.802 78 K N 2.534 123.020 120.400 0.144 0.000 2.402 78 K HA -0.181 4.139 4.320 0.000 0.000 0.279 78 K C 0.696 177.367 176.600 0.117 0.000 1.082 78 K CA 0.556 56.906 56.287 0.104 0.000 1.080 78 K CB -0.466 32.058 32.500 0.041 0.000 0.899 78 K HN 0.294 nan 8.250 nan 0.000 0.469 79 N N 3.408 122.186 118.700 0.130 0.000 2.814 79 N HA -0.153 4.587 4.740 0.000 0.000 0.247 79 N C 0.381 175.992 175.510 0.167 0.000 1.089 79 N CA 0.827 53.947 53.050 0.115 0.000 0.682 79 N CB -1.195 37.336 38.487 0.074 0.000 0.970 79 N HN 1.063 nan 8.380 nan 0.000 0.554 80 G N -0.906 108.045 108.800 0.251 0.000 2.200 80 G HA2 -0.334 3.626 3.960 0.000 0.000 0.268 80 G HA3 -0.334 3.626 3.960 0.000 0.000 0.268 80 G C 0.125 175.327 174.900 0.503 0.000 0.986 80 G CA 1.388 46.686 45.100 0.329 0.000 0.677 80 G HN 0.746 nan 8.290 nan 0.000 0.532 81 T N -0.168 114.604 114.554 0.363 0.000 2.893 81 T HA 0.645 4.995 4.350 0.000 0.000 0.291 81 T C 0.118 174.703 174.700 -0.191 0.000 1.028 81 T CA -0.744 61.419 62.100 0.106 0.000 0.995 81 T CB 2.308 71.199 68.868 0.039 0.000 1.051 81 T HN 0.260 nan 8.240 nan 0.000 0.470 82 I N 2.081 122.338 120.570 -0.522 0.000 2.496 82 I HA 0.245 4.415 4.170 0.000 0.000 0.285 82 I C -0.302 175.666 176.117 -0.247 0.000 1.080 82 I CA -0.179 60.761 61.300 -0.601 0.000 1.404 82 I CB 0.721 38.355 38.000 -0.610 0.000 1.403 82 I HN 0.317 nan 8.210 nan 0.000 0.539 83 V N 6.418 126.243 119.914 -0.148 0.000 2.304 83 V HA 0.211 4.331 4.120 0.000 0.000 0.278 83 V C -0.246 175.826 176.094 -0.037 0.000 1.018 83 V CA -0.711 61.541 62.300 -0.081 0.000 0.814 83 V CB 0.949 32.740 31.823 -0.054 0.000 1.021 83 V HN 0.804 nan 8.190 nan 0.000 0.440 84 c N 4.595 123.155 118.600 -0.067 0.000 2.585 84 c HA 0.721 5.291 4.570 0.000 0.000 0.406 84 c C 1.309 175.376 174.090 -0.038 0.000 1.312 84 c CA 0.302 56.593 56.329 -0.063 0.000 1.924 84 c CB -0.346 42.060 42.510 -0.172 0.000 2.578 84 c HN 1.070 nan 8.230 nan 0.000 0.580 85 G N 1.218 110.021 108.800 0.004 0.000 3.247 85 G HA2 0.854 4.814 3.960 0.000 0.000 0.226 85 G HA3 0.854 4.814 3.960 0.000 0.000 0.226 85 G C -0.198 174.712 174.900 0.016 0.000 1.220 85 G CA 0.187 45.289 45.100 0.003 0.000 0.875 85 G HN 1.584 nan 8.290 nan 0.000 0.606 89 D N 1.913 122.315 120.400 0.003 0.000 2.295 89 D HA 0.182 4.822 4.640 0.000 0.000 0.248 89 D C -1.596 174.695 176.300 -0.016 0.000 1.154 89 D CA -1.565 52.433 54.000 -0.002 0.000 0.857 89 D CB 2.380 43.185 40.800 0.009 0.000 1.117 89 D HN -0.072 nan 8.370 nan 0.000 0.468 90 P HA -0.011 nan 4.420 nan 0.000 0.221 90 P C 1.680 178.948 177.300 -0.054 0.000 1.155 90 P CA 0.178 63.253 63.100 -0.041 0.000 0.812 90 P CB 0.206 31.883 31.700 -0.039 0.000 0.801 91 c N 0.224 118.796 118.600 -0.047 0.000 2.432 91 c HA -0.066 4.504 4.570 0.000 0.000 0.277 91 c C 2.503 176.552 174.090 -0.069 0.000 1.249 91 c CA 1.281 57.574 56.329 -0.061 0.000 1.725 91 c CB -1.505 40.974 42.510 -0.051 0.000 2.028 91 c HN 0.087 nan 8.230 nan 0.000 0.477 92 K N 0.491 120.870 120.400 -0.035 0.000 2.057 92 K HA -0.139 4.181 4.320 0.000 0.000 0.206 92 K C 2.179 178.749 176.600 -0.051 0.000 1.050 92 K CA 1.514 57.800 56.287 -0.000 0.000 0.935 92 K CB -0.196 32.342 32.500 0.064 0.000 0.715 92 K HN 0.496 nan 8.250 nan 0.000 0.439 93 K N 1.186 121.545 120.400 -0.068 0.000 2.097 93 K HA -0.177 4.143 4.320 0.000 0.000 0.206 93 K C 1.866 178.363 176.600 -0.172 0.000 1.049 93 K CA 1.457 57.672 56.287 -0.119 0.000 0.933 93 K CB 0.092 32.543 32.500 -0.082 0.000 0.717 93 K HN 0.120 nan 8.250 nan 0.000 0.442 94 E N -0.061 120.055 120.200 -0.141 0.000 2.038 94 E HA -0.193 4.157 4.350 0.000 0.000 0.195 94 E C 1.973 178.454 176.600 -0.198 0.000 1.000 94 E CA 1.682 57.990 56.400 -0.153 0.000 0.803 94 E CB -0.092 29.532 29.700 -0.127 0.000 0.750 94 E HN 0.309 nan 8.360 nan 0.000 0.448 95 V N 0.224 120.014 119.914 -0.207 0.000 2.490 95 V HA -0.220 3.901 4.120 0.000 0.000 0.250 95 V C 2.318 178.222 176.094 -0.316 0.000 1.061 95 V CA 2.087 64.244 62.300 -0.238 0.000 1.064 95 V CB -0.467 31.194 31.823 -0.270 0.000 0.670 95 V HN 0.510 nan 8.190 nan 0.000 0.461 96 c N 0.746 119.027 118.600 -0.532 0.000 2.425 96 c HA -0.072 4.498 4.570 0.000 0.000 0.277 96 c C 2.731 176.488 174.090 -0.556 0.000 1.280 96 c CA 1.430 57.159 56.329 -0.999 0.000 1.744 96 c CB -1.276 40.573 42.510 -1.101 0.000 1.989 96 c HN 0.717 nan 8.230 nan 0.000 0.491 97 E N -0.096 119.885 120.200 -0.366 0.000 2.204 97 E HA -0.137 4.213 4.350 0.000 0.000 0.194 97 E C 2.250 178.695 176.600 -0.259 0.000 0.989 97 E CA 1.302 57.540 56.400 -0.271 0.000 0.824 97 E CB -0.568 29.010 29.700 -0.204 0.000 0.756 97 E HN 0.767 nan 8.360 nan 0.000 0.477 98 c N 1.214 119.653 118.600 -0.268 0.000 2.462 98 c HA -0.118 4.452 4.570 0.000 0.000 0.278 98 c C 2.276 176.174 174.090 -0.320 0.000 1.253 98 c CA 0.659 56.809 56.329 -0.299 0.000 1.713 98 c CB -0.739 41.606 42.510 -0.274 0.000 2.049 98 c HN 0.395 nan 8.230 nan 0.000 0.477 99 D N 0.668 120.864 120.400 -0.340 0.000 2.117 99 D HA -0.141 4.500 4.640 0.000 0.000 0.197 99 D C 2.188 178.344 176.300 -0.239 0.000 0.987 99 D CA 1.053 54.772 54.000 -0.469 0.000 0.829 99 D CB -0.533 40.073 40.800 -0.323 0.000 0.961 99 D HN 0.500 nan 8.370 nan 0.000 0.460 100 K N 0.802 121.053 120.400 -0.249 0.000 2.057 100 K HA -0.111 4.209 4.320 0.000 0.000 0.207 100 K C 1.938 178.441 176.600 -0.162 0.000 1.049 100 K CA 1.312 57.478 56.287 -0.202 0.000 0.931 100 K CB -0.072 32.280 32.500 -0.246 0.000 0.714 100 K HN 0.054 nan 8.250 nan 0.000 0.440 101 A N 1.028 123.737 122.820 -0.184 0.000 1.930 101 A HA -0.051 4.269 4.320 0.000 0.000 0.217 101 A C 2.326 179.781 177.584 -0.214 0.000 1.175 101 A CA 1.773 53.705 52.037 -0.175 0.000 0.627 101 A CB -0.612 18.281 19.000 -0.179 0.000 0.815 101 A HN 0.484 nan 8.150 nan 0.000 0.443 102 A N -0.059 122.612 122.820 -0.249 0.000 1.873 102 A HA 0.197 4.517 4.320 0.000 0.000 0.215 102 A C 2.521 179.706 177.584 -0.665 0.000 1.186 102 A CA 1.994 53.742 52.037 -0.481 0.000 0.616 102 A CB -1.088 17.688 19.000 -0.374 0.000 0.823 102 A HN 1.056 nan 8.150 nan 0.000 0.442 103 A N -0.219 122.481 122.820 -0.200 0.000 1.908 103 A HA -0.125 4.195 4.320 0.000 0.000 0.218 103 A C 2.137 179.685 177.584 -0.060 0.000 1.181 103 A CA 1.645 53.654 52.037 -0.046 0.000 0.627 103 A CB -0.603 18.473 19.000 0.126 0.000 0.818 103 A HN 0.499 nan 8.150 nan 0.000 0.445 104 I N -1.232 119.286 120.570 -0.086 0.000 2.202 104 I HA -0.281 3.889 4.170 0.000 0.000 0.242 104 I C 2.672 178.751 176.117 -0.064 0.000 1.091 104 I CA 1.206 62.481 61.300 -0.042 0.000 1.368 104 I CB -0.303 37.663 38.000 -0.056 0.000 1.058 104 I HN 0.546 nan 8.210 nan 0.000 0.410 105 c N 0.738 119.236 118.600 -0.170 0.000 2.413 105 c HA -0.240 4.330 4.570 0.000 0.000 0.276 105 c C 2.799 176.869 174.090 -0.033 0.000 1.248 105 c CA 0.871 57.110 56.329 -0.150 0.000 1.742 105 c CB -1.121 41.227 42.510 -0.269 0.000 2.017 105 c HN 0.441 nan 8.230 nan 0.000 0.481 106 F N 1.067 120.980 119.950 -0.062 0.000 2.134 106 F HA -0.042 4.485 4.527 0.000 0.000 0.299 106 F C 2.630 178.432 175.800 0.002 0.000 1.097 106 F CA 1.579 59.529 58.000 -0.084 0.000 1.264 106 F CB -1.189 37.588 39.000 -0.371 0.000 1.001 106 F HN 0.267 nan 8.300 nan 0.000 0.479 107 R N 0.719 121.324 120.500 0.175 0.000 2.081 107 R HA -0.153 4.187 4.340 0.000 0.000 0.235 107 R C 1.521 177.884 176.300 0.106 0.000 1.131 107 R CA 1.852 58.029 56.100 0.128 0.000 0.960 107 R CB -0.565 29.795 30.300 0.101 0.000 0.856 107 R HN 0.175 nan 8.270 nan 0.000 0.436 108 D N 0.099 120.549 120.400 0.084 0.000 2.264 108 D HA -0.073 4.567 4.640 0.000 0.000 0.208 108 D C 0.869 177.221 176.300 0.087 0.000 0.966 108 D CA 0.841 54.882 54.000 0.069 0.000 0.864 108 D CB -0.130 40.696 40.800 0.042 0.000 0.933 108 D HN 0.296 nan 8.370 nan 0.000 0.499 109 N N 0.236 119.009 118.700 0.123 0.000 2.203 109 N HA -0.003 4.737 4.740 0.000 0.000 0.207 109 N C 1.441 177.057 175.510 0.177 0.000 1.130 109 N CA -0.200 52.935 53.050 0.142 0.000 0.861 109 N CB 0.759 39.339 38.487 0.155 0.000 1.005 109 N HN 0.031 nan 8.380 nan 0.000 0.507 110 L N 2.623 123.948 121.223 0.170 0.000 2.137 110 L HA -0.211 4.129 4.340 0.000 0.000 0.213 110 L C 2.257 179.217 176.870 0.151 0.000 1.085 110 L CA 1.842 56.778 54.840 0.160 0.000 0.760 110 L CB -0.529 41.590 42.059 0.099 0.000 0.893 110 L HN 0.251 nan 8.230 nan 0.000 0.434 111 K N -1.774 118.701 120.400 0.126 0.000 2.211 111 K HA -0.084 4.236 4.320 0.000 0.000 0.203 111 K C 1.364 178.048 176.600 0.140 0.000 1.050 111 K CA 1.536 57.890 56.287 0.112 0.000 0.945 111 K CB -0.702 31.848 32.500 0.084 0.000 0.732 111 K HN 0.420 nan 8.250 nan 0.000 0.451 112 T N -2.202 112.452 114.554 0.167 0.000 3.186 112 T HA 0.057 4.407 4.350 0.000 0.000 0.257 112 T C -0.362 174.487 174.700 0.249 0.000 1.029 112 T CA -0.870 61.336 62.100 0.177 0.000 0.916 112 T CB -0.458 68.497 68.868 0.144 0.000 1.041 112 T HN 0.278 nan 8.240 nan 0.000 0.562 113 Y N 2.909 123.292 120.300 0.139 0.000 2.496 113 Y HA 0.458 5.008 4.550 -0.000 0.000 0.334 113 Y C -0.249 175.782 175.900 0.218 0.000 1.080 113 Y CA -0.750 57.461 58.100 0.185 0.000 1.355 113 Y CB 0.395 38.899 38.460 0.073 0.000 1.193 113 Y HN 0.011 nan 8.280 nan 0.000 0.523 114 K N 5.952 126.414 120.400 0.104 0.000 2.235 114 K HA 0.218 4.538 4.320 0.000 0.000 0.266 114 K C 0.659 177.145 176.600 -0.189 0.000 0.980 114 K CA -0.629 55.657 56.287 -0.002 0.000 0.849 114 K CB 1.536 33.980 32.500 -0.094 0.000 1.098 114 K HN 0.612 nan 8.250 nan 0.000 0.445 115 K N 2.678 123.060 120.400 -0.030 0.000 2.362 115 K HA -0.149 4.171 4.320 0.000 0.000 0.200 115 K C 1.315 177.827 176.600 -0.147 0.000 1.046 115 K CA 1.165 57.455 56.287 0.005 0.000 0.952 115 K CB 0.230 32.777 32.500 0.078 0.000 0.753 115 K HN 0.547 nan 8.250 nan 0.000 0.466 116 R N -1.102 119.226 120.500 -0.287 0.000 2.235 116 R HA -0.104 4.236 4.340 0.000 0.000 0.213 116 R C 0.892 176.980 176.300 -0.353 0.000 1.059 116 R CA 1.018 56.916 56.100 -0.337 0.000 0.997 116 R CB -0.266 29.773 30.300 -0.435 0.000 0.884 116 R HN 0.160 nan 8.270 nan 0.000 0.462 117 Y N 1.950 122.028 120.300 -0.370 0.000 2.510 117 Y HA 0.223 4.773 4.550 -0.000 0.000 0.273 117 Y C 1.262 176.774 175.900 -0.647 0.000 1.119 117 Y CA -0.604 57.134 58.100 -0.603 0.000 1.286 117 Y CB -0.076 37.665 38.460 -1.198 0.000 1.061 117 Y HN 0.091 nan 8.280 nan 0.000 0.542 118 M N -0.461 118.922 119.600 -0.361 0.000 2.248 118 M HA 0.476 4.956 4.480 0.000 0.000 0.337 118 M C 1.135 177.454 176.300 0.031 0.000 1.121 118 M CA 0.231 55.502 55.300 -0.049 0.000 1.155 118 M CB 0.500 33.165 32.600 0.109 0.000 1.514 118 M HN 0.181 nan 8.290 nan 0.000 0.452 119 A N 0.951 123.848 122.820 0.129 0.000 2.822 119 A HA -0.248 4.072 4.320 0.000 0.000 0.287 119 A C -0.379 177.238 177.584 0.056 0.000 1.479 119 A CA 0.936 53.002 52.037 0.049 0.000 0.779 119 A CB -2.769 16.194 19.000 -0.062 0.000 1.022 119 A HN 0.947 nan 8.150 nan 0.000 0.532 120 Y N 0.339 120.634 120.300 -0.007 0.000 2.377 120 Y HA 0.480 5.030 4.550 0.000 0.000 0.330 120 Y C -1.912 173.991 175.900 0.005 0.000 1.108 120 Y CA -1.499 56.594 58.100 -0.012 0.000 1.308 120 Y CB 0.757 39.212 38.460 -0.008 0.000 1.216 120 Y HN 0.314 nan 8.280 nan 0.000 0.518 121 P HA 0.054 nan 4.420 nan 0.000 0.271 121 P C -0.743 176.511 177.300 -0.077 0.000 1.220 121 P CA 0.010 62.975 63.100 -0.226 0.000 0.768 121 P CB 0.715 32.232 31.700 -0.305 0.000 0.848 125 L N 1.340 122.565 121.223 0.004 0.000 2.554 125 L HA 0.200 4.540 4.340 0.000 0.000 0.226 125 L C 0.362 177.338 176.870 0.176 0.000 1.137 125 L CA 0.250 55.119 54.840 0.049 0.000 0.863 125 L CB -0.208 41.789 42.059 -0.103 0.000 0.985 125 L HN 0.325 nan 8.230 nan 0.000 0.451 126 c N -0.167 118.527 118.600 0.157 0.000 2.539 126 c HA 0.208 4.778 4.570 0.000 0.000 0.392 126 c C 1.479 175.585 174.090 0.027 0.000 1.269 126 c CA -0.634 55.748 56.329 0.089 0.000 2.250 126 c CB 1.048 43.566 42.510 0.013 0.000 2.584 126 c HN 0.315 nan 8.230 nan 0.000 0.589 127 S N 1.358 117.059 115.700 0.002 0.000 2.550 127 S HA -0.016 4.454 4.470 0.000 0.000 0.285 127 S C 1.262 175.861 174.600 -0.003 0.000 1.326 127 S CA 0.153 58.352 58.200 -0.000 0.000 1.037 127 S CB 0.500 63.695 63.200 -0.008 0.000 0.838 127 S HN 0.897 nan 8.310 nan 0.000 0.519 128 S N 2.290 117.993 115.700 0.005 0.000 2.478 128 S HA 0.147 4.617 4.470 0.000 0.000 0.222 128 S C 0.447 175.055 174.600 0.012 0.000 1.008 128 S CA 0.107 58.312 58.200 0.007 0.000 0.928 128 S CB -0.004 63.201 63.200 0.009 0.000 0.781 128 S HN 0.596 nan 8.310 nan 0.000 0.518 129 K N 3.073 123.480 120.400 0.011 0.000 2.299 129 K HA 0.405 4.725 4.320 0.000 0.000 0.268 129 K C -0.805 175.810 176.600 0.025 0.000 1.075 129 K CA -0.073 56.224 56.287 0.017 0.000 0.936 129 K CB 0.539 33.046 32.500 0.011 0.000 1.228 129 K HN 0.003 nan 8.250 nan 0.000 0.454 130 S N 2.386 118.115 115.700 0.048 0.000 2.576 130 S HA 0.057 4.527 4.470 0.000 0.000 0.276 130 S C -0.087 174.562 174.600 0.082 0.000 1.339 130 S CA -0.622 57.636 58.200 0.097 0.000 1.039 130 S CB 0.866 64.153 63.200 0.145 0.000 0.902 130 S HN 0.640 nan 8.310 nan 0.000 0.516 131 E N 0.856 121.090 120.200 0.055 0.000 2.373 131 E HA 0.172 4.522 4.350 0.000 0.000 0.263 131 E C -0.694 175.957 176.600 0.085 0.000 1.073 131 E CA -0.556 55.810 56.400 -0.057 0.000 0.894 131 E CB 0.479 29.952 29.700 -0.378 0.000 1.008 131 E HN 0.161 nan 8.360 nan 0.000 0.420 132 K N 2.163 122.621 120.400 0.096 0.000 2.234 132 K HA 0.209 4.529 4.320 0.000 0.000 0.282 132 K C -0.727 176.036 176.600 0.273 0.000 1.039 132 K CA -0.424 55.958 56.287 0.159 0.000 0.928 132 K CB 0.764 33.314 32.500 0.084 0.000 1.039 132 K HN 0.521 nan 8.250 nan 0.000 0.470 133 c N 0.000 118.733 118.600 0.222 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.375 56.329 0.077 0.000 1.963 133 c CB 0.000 42.459 42.510 -0.084 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568