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 3ncp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIVRA EKFPEVKAAL EERGFYGMTV TDVKGRGQXX XXXXXXXXXX DATA SEQUENCE XEVTLLPKVK LEIVVKDDAV EEVIGLIVNS AFTGSPGDGK IFIIPVEDVV DATA SEQUENCE RIRTGERGDD SL 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 1.751 122.168 120.400 0.028 0.000 2.385 2 K HA 0.616 4.936 4.320 -0.000 0.000 0.248 2 K C -1.267 175.351 176.600 0.030 0.000 0.955 2 K CA -0.878 55.425 56.287 0.027 0.000 0.816 2 K CB 3.056 35.569 32.500 0.022 0.000 1.250 2 K HN 0.620 nan 8.250 nan 0.000 0.434 3 K N 2.307 122.727 120.400 0.034 0.000 2.211 3 K HA 0.308 4.627 4.320 -0.000 0.000 0.275 3 K C -0.524 176.100 176.600 0.040 0.000 1.024 3 K CA -0.556 55.754 56.287 0.039 0.000 0.887 3 K CB 0.590 33.116 32.500 0.044 0.000 1.084 3 K HN 0.356 nan 8.250 nan 0.000 0.463 4 I N 3.977 124.563 120.570 0.027 0.000 2.321 4 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 4 I C -0.215 175.923 176.117 0.035 0.000 0.998 4 I CA -0.272 61.036 61.300 0.014 0.000 1.227 4 I CB 1.013 38.993 38.000 -0.034 0.000 1.368 4 I HN 0.776 nan 8.210 nan 0.000 0.466 5 E N 5.362 125.598 120.200 0.061 0.000 2.145 5 E HA 0.684 5.034 4.350 -0.000 0.000 0.262 5 E C -1.278 175.327 176.600 0.009 0.000 0.883 5 E CA -0.600 55.855 56.400 0.092 0.000 0.748 5 E CB 1.470 31.295 29.700 0.209 0.000 1.140 5 E HN 0.745 nan 8.360 nan 0.000 0.417 6 A N 4.980 127.795 122.820 -0.008 0.000 2.318 6 A HA 0.556 4.876 4.320 -0.000 0.000 0.317 6 A C -0.944 176.628 177.584 -0.019 0.000 1.159 6 A CA -0.709 51.291 52.037 -0.062 0.000 0.799 6 A CB 0.601 19.581 19.000 -0.033 0.000 1.194 6 A HN 0.617 nan 8.150 nan 0.000 0.479 7 I N 3.206 123.744 120.570 -0.053 0.000 2.307 7 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 7 I C 0.142 176.254 176.117 -0.008 0.000 1.021 7 I CA -0.162 61.133 61.300 -0.009 0.000 1.224 7 I CB 1.493 39.506 38.000 0.022 0.000 1.376 7 I HN 0.501 nan 8.210 nan 0.000 0.470 8 V N 3.244 123.174 119.914 0.026 0.000 2.960 8 V HA 0.659 4.778 4.120 -0.000 0.000 0.315 8 V C 0.101 176.224 176.094 0.049 0.000 1.087 8 V CA -1.276 61.053 62.300 0.049 0.000 0.982 8 V CB 1.713 33.600 31.823 0.108 0.000 1.039 8 V HN 0.589 nan 8.190 nan 0.000 0.437 9 R N 2.089 122.612 120.500 0.039 0.000 2.570 9 R HA 0.390 4.730 4.340 -0.000 0.000 0.277 9 R C 1.511 177.852 176.300 0.069 0.000 1.039 9 R CA 0.355 56.474 56.100 0.031 0.000 1.065 9 R CB 0.759 31.065 30.300 0.010 0.000 0.964 9 R HN 1.022 nan 8.270 nan 0.000 0.428 10 A N 3.563 126.414 122.820 0.052 0.000 1.940 10 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 10 A C 1.636 179.283 177.584 0.105 0.000 1.176 10 A CA 1.677 53.758 52.037 0.073 0.000 0.631 10 A CB -0.264 18.755 19.000 0.030 0.000 0.814 10 A HN 0.818 nan 8.150 nan 0.000 0.446 11 E N 0.145 120.383 120.200 0.064 0.000 2.153 11 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 11 E C 1.789 178.421 176.600 0.053 0.000 0.988 11 E CA 1.200 57.630 56.400 0.049 0.000 0.811 11 E CB -0.050 29.663 29.700 0.022 0.000 0.746 11 E HN 0.396 nan 8.360 nan 0.000 0.466 12 K N -0.245 120.192 120.400 0.062 0.000 2.314 12 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 12 K C 1.726 178.354 176.600 0.046 0.000 1.045 12 K CA 0.133 56.446 56.287 0.044 0.000 0.988 12 K CB -0.348 32.172 32.500 0.033 0.000 0.783 12 K HN 0.142 nan 8.250 nan 0.000 0.484 13 F N 3.275 123.225 119.950 0.001 0.000 2.063 13 F HA -0.209 4.318 4.527 0.001 0.000 0.298 13 F C -1.030 174.776 175.800 0.011 0.000 1.109 13 F CA 1.664 59.667 58.000 0.005 0.000 1.212 13 F CB -1.200 37.803 39.000 0.005 0.000 0.973 13 F HN 0.042 nan 8.300 nan 0.000 0.480 14 P HA -0.205 nan 4.420 nan 0.000 0.216 14 P C 1.255 178.408 177.300 -0.244 0.000 1.150 14 P CA 2.301 65.263 63.100 -0.228 0.000 0.843 14 P CB -0.162 31.513 31.700 -0.042 0.000 0.787 15 E N -0.785 119.316 120.200 -0.165 0.000 2.077 15 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 15 E C 1.961 178.463 176.600 -0.163 0.000 0.989 15 E CA 0.997 57.326 56.400 -0.119 0.000 0.800 15 E CB -0.582 29.082 29.700 -0.059 0.000 0.746 15 E HN 0.066 nan 8.360 nan 0.000 0.452 16 V N 1.616 121.383 119.914 -0.244 0.000 2.358 16 V HA -0.259 3.860 4.120 -0.000 0.000 0.246 16 V C 2.374 178.286 176.094 -0.303 0.000 1.047 16 V CA 1.788 63.946 62.300 -0.236 0.000 1.035 16 V CB -0.417 31.297 31.823 -0.182 0.000 0.658 16 V HN 0.202 nan 8.190 nan 0.000 0.452 17 K N 0.394 120.454 120.400 -0.567 0.000 2.009 17 K HA -0.212 4.107 4.320 -0.000 0.000 0.210 17 K C 2.241 178.740 176.600 -0.168 0.000 1.049 17 K CA 1.765 57.802 56.287 -0.417 0.000 0.929 17 K CB -0.421 31.732 32.500 -0.578 0.000 0.714 17 K HN 0.392 nan 8.250 nan 0.000 0.440 18 A N 1.067 123.796 122.820 -0.152 0.000 1.883 18 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 18 A C 2.354 179.915 177.584 -0.039 0.000 1.186 18 A CA 2.206 54.205 52.037 -0.064 0.000 0.624 18 A CB -0.970 17.995 19.000 -0.058 0.000 0.822 18 A HN 0.540 nan 8.150 nan 0.000 0.444 19 A N -1.167 121.619 122.820 -0.057 0.000 1.972 19 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 19 A C 2.022 179.602 177.584 -0.007 0.000 1.169 19 A CA 1.665 53.683 52.037 -0.032 0.000 0.635 19 A CB -0.425 18.548 19.000 -0.045 0.000 0.810 19 A HN 0.393 nan 8.150 nan 0.000 0.446 20 L N -0.236 120.978 121.223 -0.016 0.000 2.023 20 L HA -0.074 4.265 4.340 -0.000 0.000 0.205 20 L C 2.362 179.285 176.870 0.090 0.000 1.073 20 L CA 2.008 56.873 54.840 0.042 0.000 0.745 20 L CB -1.019 41.040 42.059 -0.001 0.000 0.900 20 L HN 0.454 nan 8.230 nan 0.000 0.435 21 E N -0.632 119.580 120.200 0.021 0.000 2.153 21 E HA -0.273 4.076 4.350 -0.000 0.000 0.194 21 E C 1.991 178.566 176.600 -0.042 0.000 0.988 21 E CA 1.079 57.461 56.400 -0.031 0.000 0.811 21 E CB -0.081 29.716 29.700 0.162 0.000 0.746 21 E HN 0.492 nan 8.360 nan 0.000 0.466 22 E N 0.484 120.690 120.200 0.009 0.000 2.265 22 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 22 E C 1.333 177.927 176.600 -0.011 0.000 0.996 22 E CA 0.643 57.050 56.400 0.010 0.000 0.832 22 E CB 0.204 29.912 29.700 0.013 0.000 0.756 22 E HN -0.077 nan 8.360 nan 0.000 0.491 23 R N -1.364 119.135 120.500 -0.002 0.000 2.507 23 R HA 0.177 4.517 4.340 -0.000 0.000 0.298 23 R C 0.304 176.423 176.300 -0.302 0.000 0.999 23 R CA 0.657 56.748 56.100 -0.016 0.000 1.082 23 R CB 0.986 31.410 30.300 0.206 0.000 1.246 23 R HN 0.191 nan 8.270 nan 0.000 0.553 24 G N 0.392 108.942 108.800 -0.416 0.000 2.198 24 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 24 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 24 G C -0.259 174.020 174.900 -1.036 0.000 1.042 24 G CA -0.156 44.480 45.100 -0.773 0.000 0.791 24 G HN 0.300 nan 8.290 nan 0.000 0.502 25 F N 0.948 120.541 119.950 -0.594 0.000 2.318 25 F HA 0.551 5.077 4.527 -0.001 0.000 0.356 25 F C 0.966 176.576 175.800 -0.317 0.000 1.109 25 F CA -1.080 56.706 58.000 -0.358 0.000 1.234 25 F CB 0.198 39.095 39.000 -0.172 0.000 1.545 25 F HN 0.220 nan 8.300 nan 0.000 0.534 26 Y N -0.451 119.917 120.300 0.114 0.000 2.453 26 Y HA 0.570 5.119 4.550 -0.001 0.000 0.344 26 Y C 1.536 177.496 175.900 0.098 0.000 1.323 26 Y CA -0.821 57.331 58.100 0.087 0.000 1.526 26 Y CB 0.339 38.824 38.460 0.042 0.000 1.603 26 Y HN 0.464 nan 8.280 nan 0.000 0.563 27 G N 0.338 109.294 108.800 0.260 0.000 2.198 27 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 27 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 27 G C -0.072 174.912 174.900 0.139 0.000 1.025 27 G CA 0.331 45.531 45.100 0.166 0.000 0.769 27 G HN 0.622 nan 8.290 nan 0.000 0.507 28 M N -0.460 119.230 119.600 0.151 0.000 2.247 28 M HA 0.697 5.177 4.480 -0.000 0.000 0.326 28 M C -0.096 176.270 176.300 0.110 0.000 1.134 28 M CA 0.098 55.477 55.300 0.131 0.000 1.136 28 M CB 1.105 33.800 32.600 0.159 0.000 1.454 28 M HN 0.008 nan 8.290 nan 0.000 0.467 29 T N 2.599 117.203 114.554 0.083 0.000 2.779 29 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 29 T C -0.641 174.077 174.700 0.030 0.000 0.987 29 T CA -0.615 61.517 62.100 0.053 0.000 0.966 29 T CB 1.391 70.283 68.868 0.040 0.000 0.933 29 T HN 0.543 nan 8.240 nan 0.000 0.442 30 V N 3.951 123.863 119.914 -0.002 0.000 2.495 30 V HA 0.640 4.759 4.120 -0.000 0.000 0.298 30 V C -0.070 175.968 176.094 -0.093 0.000 1.031 30 V CA -0.662 61.585 62.300 -0.090 0.000 0.871 30 V CB 1.984 33.704 31.823 -0.172 0.000 0.988 30 V HN 1.033 nan 8.190 nan 0.000 0.432 31 T N 2.593 117.078 114.554 -0.114 0.000 2.881 31 T HA 0.353 4.703 4.350 -0.000 0.000 0.290 31 T C -0.966 173.671 174.700 -0.105 0.000 1.000 31 T CA -0.709 61.341 62.100 -0.083 0.000 0.978 31 T CB 1.477 70.319 68.868 -0.044 0.000 0.997 31 T HN 0.560 nan 8.240 nan 0.000 0.443 32 D N 2.945 123.293 120.400 -0.087 0.000 2.343 32 D HA 0.390 5.030 4.640 -0.000 0.000 0.255 32 D C 0.445 176.715 176.300 -0.049 0.000 1.187 32 D CA 0.091 54.044 54.000 -0.078 0.000 0.875 32 D CB 1.423 42.187 40.800 -0.061 0.000 1.136 32 D HN 0.453 nan 8.370 nan 0.000 0.469 33 V N -0.342 119.546 119.914 -0.043 0.000 3.155 33 V HA 0.641 4.761 4.120 -0.000 0.000 0.313 33 V C -0.544 175.540 176.094 -0.016 0.000 1.162 33 V CA -1.015 61.271 62.300 -0.023 0.000 1.048 33 V CB 2.690 34.505 31.823 -0.013 0.000 1.092 33 V HN 0.217 nan 8.190 nan 0.000 0.447 34 K N 0.464 120.860 120.400 -0.006 0.000 2.316 34 K HA 0.859 5.179 4.320 -0.000 0.000 0.251 34 K C -0.206 176.398 176.600 0.006 0.000 0.934 34 K CA -0.129 56.156 56.287 -0.002 0.000 0.802 34 K CB 2.148 34.646 32.500 -0.003 0.000 1.171 34 K HN 1.324 nan 8.250 nan 0.000 0.426 35 G N 0.864 109.668 108.800 0.008 0.000 2.490 35 G HA2 0.330 4.290 3.960 -0.000 0.000 0.308 35 G HA3 0.330 4.290 3.960 -0.000 0.000 0.308 35 G C -0.505 174.402 174.900 0.011 0.000 1.286 35 G CA -0.719 44.390 45.100 0.015 0.000 0.825 35 G HN 0.552 nan 8.290 nan 0.000 0.479 36 R N -1.069 119.440 120.500 0.016 0.000 3.363 36 R HA 0.039 4.379 4.340 -0.000 0.000 0.631 36 R C 0.965 177.268 176.300 0.004 0.000 0.241 36 R CA 3.565 59.672 56.100 0.011 0.000 1.940 36 R CB -1.121 29.184 30.300 0.008 0.000 0.796 36 R HN 2.724 nan 8.270 nan 0.000 0.645 37 G N 0.210 109.010 108.800 -0.001 0.000 3.199 37 G HA2 0.221 4.181 3.960 -0.000 0.000 0.680 37 G HA3 0.221 4.181 3.960 -0.000 0.000 0.680 37 G C -0.885 174.011 174.900 -0.006 0.000 1.197 37 G CA 0.113 45.210 45.100 -0.004 0.000 1.143 37 G HN 0.550 nan 8.290 nan 0.000 0.492 53 V N 2.277 122.191 119.914 0.000 0.000 3.573 53 V HA 0.094 4.213 4.120 -0.000 0.000 0.270 53 V C 0.179 176.274 176.094 0.001 0.000 1.221 53 V CA 1.440 63.740 62.300 0.001 0.000 1.163 53 V CB -0.123 31.700 31.823 0.001 0.000 0.847 53 V HN 0.698 nan 8.190 nan 0.000 0.468 54 T N 2.092 116.646 114.554 -0.000 0.000 2.851 54 T HA 0.307 4.657 4.350 -0.000 0.000 0.298 54 T C -0.050 174.650 174.700 0.000 0.000 0.977 54 T CA 0.024 62.124 62.100 -0.000 0.000 1.126 54 T CB 0.739 69.606 68.868 -0.001 0.000 0.916 54 T HN 0.111 nan 8.240 nan 0.000 0.529 55 L N 4.875 126.098 121.223 0.000 0.000 2.295 55 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 55 L C -0.034 176.835 176.870 -0.001 0.000 1.079 55 L CA -0.413 54.428 54.840 0.001 0.000 0.830 55 L CB 0.179 42.239 42.059 0.001 0.000 1.200 55 L HN 0.395 nan 8.230 nan 0.000 0.438 56 L N 5.733 126.956 121.223 -0.001 0.000 2.334 56 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 56 L C -1.976 174.892 176.870 -0.004 0.000 1.036 56 L CA -2.195 52.643 54.840 -0.003 0.000 0.807 56 L CB 1.482 43.539 42.059 -0.003 0.000 1.231 56 L HN 0.330 nan 8.230 nan 0.000 0.438 57 P HA 0.079 nan 4.420 nan 0.000 0.264 57 P C -1.012 176.281 177.300 -0.012 0.000 1.183 57 P CA 0.280 63.373 63.100 -0.011 0.000 0.763 57 P CB 0.735 32.428 31.700 -0.012 0.000 0.807 58 K N 0.916 121.305 120.400 -0.019 0.000 2.318 58 K HA 0.600 4.919 4.320 -0.000 0.000 0.265 58 K C -1.180 175.389 176.600 -0.051 0.000 1.055 58 K CA -1.105 55.170 56.287 -0.020 0.000 0.896 58 K CB 1.774 34.270 32.500 -0.007 0.000 1.479 58 K HN 0.047 nan 8.250 nan 0.000 0.449 59 V N 1.785 121.660 119.914 -0.064 0.000 2.409 59 V HA 0.292 4.411 4.120 -0.000 0.000 0.291 59 V C -0.438 175.593 176.094 -0.105 0.000 1.020 59 V CA -0.793 61.414 62.300 -0.156 0.000 0.848 59 V CB 1.420 33.057 31.823 -0.310 0.000 0.990 59 V HN 0.570 nan 8.190 nan 0.000 0.430 60 K N 4.898 125.236 120.400 -0.103 0.000 2.156 60 K HA 0.696 5.016 4.320 -0.000 0.000 0.271 60 K C -1.230 175.333 176.600 -0.061 0.000 0.995 60 K CA -0.532 55.730 56.287 -0.042 0.000 0.890 60 K CB 1.470 33.966 32.500 -0.006 0.000 1.073 60 K HN 0.658 nan 8.250 nan 0.000 0.454 61 L N 3.439 124.666 121.223 0.007 0.000 2.362 61 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 61 L C -1.394 175.509 176.870 0.056 0.000 0.998 61 L CA -0.377 54.496 54.840 0.055 0.000 0.820 61 L CB 1.669 43.826 42.059 0.163 0.000 1.270 61 L HN 0.752 nan 8.230 nan 0.000 0.415 62 E N 5.839 126.073 120.200 0.058 0.000 2.224 62 E HA 0.500 4.850 4.350 -0.000 0.000 0.265 62 E C -1.342 175.294 176.600 0.060 0.000 0.878 62 E CA -0.469 55.964 56.400 0.055 0.000 0.759 62 E CB 3.219 32.948 29.700 0.049 0.000 1.164 62 E HN 0.514 nan 8.360 nan 0.000 0.414 63 I N 2.703 123.302 120.570 0.049 0.000 2.534 63 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 63 I C -1.508 174.635 176.117 0.044 0.000 1.077 63 I CA -0.975 60.356 61.300 0.052 0.000 1.051 63 I CB 1.472 39.497 38.000 0.042 0.000 1.234 63 I HN 0.283 nan 8.210 nan 0.000 0.425 64 V N 8.084 128.034 119.914 0.059 0.000 2.350 64 V HA 0.469 4.589 4.120 -0.000 0.000 0.276 64 V C -0.135 176.003 176.094 0.072 0.000 1.028 64 V CA -0.350 61.983 62.300 0.055 0.000 0.860 64 V CB 1.350 33.203 31.823 0.051 0.000 0.990 64 V HN 0.525 nan 8.190 nan 0.000 0.453 65 V N 2.834 122.787 119.914 0.065 0.000 3.074 65 V HA 0.744 4.864 4.120 -0.000 0.000 0.314 65 V C -0.367 175.769 176.094 0.071 0.000 1.117 65 V CA -1.575 60.781 62.300 0.094 0.000 1.014 65 V CB 1.987 33.885 31.823 0.124 0.000 1.057 65 V HN 0.601 nan 8.190 nan 0.000 0.438 66 K N 1.550 121.999 120.400 0.081 0.000 2.414 66 K HA 0.183 4.503 4.320 -0.000 0.000 0.272 66 K C 0.611 177.241 176.600 0.050 0.000 0.993 66 K CA 0.409 56.731 56.287 0.058 0.000 0.964 66 K CB 0.115 32.650 32.500 0.057 0.000 0.925 66 K HN 0.800 nan 8.250 nan 0.000 0.487 67 D N 1.298 121.719 120.400 0.035 0.000 2.172 67 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 67 D C 0.882 177.198 176.300 0.026 0.000 0.999 67 D CA 1.585 55.600 54.000 0.026 0.000 0.856 67 D CB -0.054 40.759 40.800 0.021 0.000 0.934 67 D HN 0.716 nan 8.370 nan 0.000 0.453 68 D N -0.725 119.695 120.400 0.033 0.000 2.324 68 D HA 0.077 4.717 4.640 -0.000 0.000 0.235 68 D C 1.015 177.346 176.300 0.051 0.000 1.095 68 D CA 0.331 54.352 54.000 0.034 0.000 0.871 68 D CB 0.030 40.848 40.800 0.029 0.000 0.906 68 D HN 0.179 nan 8.370 nan 0.000 0.522 69 A N -0.280 122.580 122.820 0.065 0.000 2.419 69 A HA 0.303 4.623 4.320 -0.000 0.000 0.233 69 A C 2.013 179.595 177.584 -0.003 0.000 1.217 69 A CA 0.066 52.162 52.037 0.098 0.000 0.944 69 A CB 0.100 19.242 19.000 0.238 0.000 1.025 69 A HN 0.089 nan 8.150 nan 0.000 0.524 70 V N 0.989 120.896 119.914 -0.013 0.000 2.217 70 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 70 V C 2.514 178.566 176.094 -0.068 0.000 1.050 70 V CA 2.461 64.734 62.300 -0.045 0.000 1.007 70 V CB -0.704 31.108 31.823 -0.018 0.000 0.639 70 V HN 0.542 nan 8.190 nan 0.000 0.452 71 E N -0.343 119.832 120.200 -0.042 0.000 2.171 71 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 71 E C 2.151 178.715 176.600 -0.060 0.000 0.997 71 E CA 1.555 57.928 56.400 -0.044 0.000 0.810 71 E CB -0.349 29.336 29.700 -0.025 0.000 0.738 71 E HN 0.763 nan 8.360 nan 0.000 0.467 72 E N 0.579 120.743 120.200 -0.060 0.000 2.031 72 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 72 E C 2.276 178.782 176.600 -0.158 0.000 0.994 72 E CA 1.776 58.137 56.400 -0.066 0.000 0.800 72 E CB 0.072 29.775 29.700 0.004 0.000 0.752 72 E HN 0.183 nan 8.360 nan 0.000 0.447 73 V N -0.330 119.408 119.914 -0.293 0.000 2.407 73 V HA -0.220 3.899 4.120 -0.000 0.000 0.248 73 V C 2.263 178.229 176.094 -0.213 0.000 1.055 73 V CA 1.515 63.580 62.300 -0.391 0.000 1.049 73 V CB -0.638 30.817 31.823 -0.613 0.000 0.662 73 V HN 0.261 nan 8.190 nan 0.000 0.455 74 I N 1.676 122.155 120.570 -0.150 0.000 2.151 74 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 74 I C 2.775 178.839 176.117 -0.089 0.000 1.080 74 I CA 2.009 63.248 61.300 -0.103 0.000 1.339 74 I CB -1.056 36.898 38.000 -0.077 0.000 1.039 74 I HN 0.500 nan 8.210 nan 0.000 0.409 75 G N 0.644 109.392 108.800 -0.086 0.000 2.408 75 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.217 75 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.217 75 G C 1.681 176.538 174.900 -0.072 0.000 1.150 75 G CA 0.321 45.378 45.100 -0.071 0.000 0.776 75 G HN 0.283 nan 8.290 nan 0.000 0.542 76 L N -0.101 121.067 121.223 -0.092 0.000 2.217 76 L HA 0.090 4.430 4.340 -0.000 0.000 0.211 76 L C 2.692 179.517 176.870 -0.076 0.000 1.107 76 L CA 0.440 55.229 54.840 -0.085 0.000 0.783 76 L CB -0.231 41.761 42.059 -0.112 0.000 0.919 76 L HN 0.224 nan 8.230 nan 0.000 0.442 77 I N -0.765 119.756 120.570 -0.082 0.000 2.339 77 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 77 I C 2.551 178.654 176.117 -0.024 0.000 1.096 77 I CA 0.945 62.211 61.300 -0.056 0.000 1.408 77 I CB -0.264 37.698 38.000 -0.063 0.000 1.092 77 I HN 0.115 nan 8.210 nan 0.000 0.423 78 V N -0.081 119.817 119.914 -0.027 0.000 2.343 78 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 78 V C 1.734 177.851 176.094 0.038 0.000 1.051 78 V CA 2.363 64.669 62.300 0.009 0.000 1.036 78 V CB -1.091 30.729 31.823 -0.004 0.000 0.654 78 V HN 0.432 nan 8.190 nan 0.000 0.451 79 N N 1.548 120.242 118.700 -0.010 0.000 2.270 79 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 79 N C 1.896 177.429 175.510 0.039 0.000 1.016 79 N CA 1.502 54.545 53.050 -0.012 0.000 0.870 79 N CB -0.211 38.247 38.487 -0.048 0.000 0.979 79 N HN 0.759 nan 8.380 nan 0.000 0.431 80 S N -0.303 115.409 115.700 0.020 0.000 2.458 80 S HA 0.224 4.694 4.470 -0.000 0.000 0.223 80 S C 1.825 176.444 174.600 0.032 0.000 1.019 80 S CA 0.265 58.473 58.200 0.013 0.000 0.937 80 S CB 0.171 63.353 63.200 -0.029 0.000 0.788 80 S HN 0.282 nan 8.310 nan 0.000 0.511 81 A N 0.688 123.538 122.820 0.050 0.000 2.147 81 A HA 0.429 4.749 4.320 -0.000 0.000 0.211 81 A C 0.479 178.110 177.584 0.077 0.000 1.160 81 A CA -0.457 51.611 52.037 0.051 0.000 0.781 81 A CB -0.550 18.474 19.000 0.040 0.000 0.842 81 A HN 0.545 nan 8.150 nan 0.000 0.475 82 F N 1.794 121.730 119.950 -0.023 0.000 2.578 82 F HA 0.277 4.804 4.527 -0.000 0.000 0.376 82 F C 1.542 177.333 175.800 -0.014 0.000 1.085 82 F CA 1.215 59.203 58.000 -0.020 0.000 1.260 82 F CB 1.072 40.058 39.000 -0.022 0.000 1.095 82 F HN 0.102 nan 8.300 nan 0.000 0.573 83 T N 1.111 115.201 114.554 -0.775 0.000 3.075 83 T HA 0.415 4.765 4.350 -0.000 0.000 0.251 83 T C 1.309 175.369 174.700 -1.067 0.000 0.979 83 T CA 0.609 62.331 62.100 -0.630 0.000 1.033 83 T CB 0.140 68.831 68.868 -0.295 0.000 1.104 83 T HN 1.313 nan 8.240 nan 0.000 0.473 84 G N 0.971 108.987 108.800 -1.307 0.000 2.316 84 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.203 84 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.203 84 G C 0.264 174.976 174.900 -0.314 0.000 0.999 84 G CA 0.106 44.712 45.100 -0.822 0.000 0.649 84 G HN 0.811 nan 8.290 nan 0.000 0.489 85 S N 2.614 118.155 115.700 -0.266 0.000 2.603 85 S HA 0.560 5.030 4.470 -0.000 0.000 0.268 85 S C -2.234 172.303 174.600 -0.106 0.000 1.317 85 S CA -0.702 57.414 58.200 -0.139 0.000 1.012 85 S CB 1.267 64.399 63.200 -0.114 0.000 0.926 85 S HN 0.271 nan 8.310 nan 0.000 0.539 86 P HA 0.268 nan 4.420 nan 0.000 0.265 86 P C 0.781 178.055 177.300 -0.043 0.000 1.193 86 P CA 0.651 63.727 63.100 -0.040 0.000 0.765 86 P CB 0.200 31.886 31.700 -0.023 0.000 0.823 87 G N 2.476 111.255 108.800 -0.035 0.000 2.192 87 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.193 87 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.193 87 G C 0.832 175.710 174.900 -0.038 0.000 0.999 87 G CA -0.048 45.034 45.100 -0.030 0.000 0.659 87 G HN 0.418 nan 8.290 nan 0.000 0.503 88 D N 0.757 121.124 120.400 -0.054 0.000 2.178 88 D HA 0.347 4.987 4.640 -0.000 0.000 0.201 88 D C 1.819 178.101 176.300 -0.031 0.000 0.980 88 D CA 2.720 56.687 54.000 -0.056 0.000 0.842 88 D CB -0.030 40.725 40.800 -0.075 0.000 0.948 88 D HN 1.667 nan 8.370 nan 0.000 0.472 89 G N -0.746 108.035 108.800 -0.032 0.000 2.362 89 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.517 89 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.517 89 G C -1.241 173.606 174.900 -0.087 0.000 1.256 89 G CA -0.719 44.353 45.100 -0.047 0.000 1.027 89 G HN 0.144 nan 8.290 nan 0.000 0.491 90 K N -0.908 119.383 120.400 -0.181 0.000 2.527 90 K HA 0.679 4.999 4.320 -0.000 0.000 0.260 90 K C -1.182 175.076 176.600 -0.570 0.000 0.937 90 K CA -0.789 55.277 56.287 -0.369 0.000 0.826 90 K CB 2.628 34.845 32.500 -0.471 0.000 1.359 90 K HN 0.481 nan 8.250 nan 0.000 0.434 91 I N 2.665 122.886 120.570 -0.581 0.000 2.418 91 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 91 I C -1.060 174.738 176.117 -0.531 0.000 1.008 91 I CA -0.678 60.337 61.300 -0.475 0.000 1.104 91 I CB 0.878 38.751 38.000 -0.210 0.000 1.264 91 I HN 0.391 nan 8.210 nan 0.000 0.438 92 F N 6.057 126.007 119.950 0.000 0.000 2.450 92 F HA 0.561 5.088 4.527 0.000 0.000 0.332 92 F C -0.012 175.785 175.800 -0.004 0.000 1.093 92 F CA -1.073 56.926 58.000 -0.001 0.000 1.003 92 F CB 1.352 40.352 39.000 0.000 0.000 1.151 92 F HN 0.097 nan 8.300 nan 0.000 0.474 93 I N 4.683 125.356 120.570 0.172 0.000 2.354 93 I HA 0.383 4.553 4.170 -0.000 0.000 0.286 93 I C -0.374 175.796 176.117 0.088 0.000 1.007 93 I CA -0.766 60.589 61.300 0.091 0.000 1.167 93 I CB 0.850 38.880 38.000 0.050 0.000 1.320 93 I HN 0.536 nan 8.210 nan 0.000 0.458 94 I N 8.199 128.813 120.570 0.073 0.000 2.406 94 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 94 I C -2.103 174.035 176.117 0.034 0.000 0.999 94 I CA -1.929 59.401 61.300 0.049 0.000 1.124 94 I CB 2.380 40.409 38.000 0.048 0.000 1.289 94 I HN 0.286 nan 8.210 nan 0.000 0.441 95 P HA 0.086 nan 4.420 nan 0.000 0.269 95 P C -0.792 176.520 177.300 0.020 0.000 1.209 95 P CA -0.031 63.081 63.100 0.021 0.000 0.776 95 P CB 1.227 32.937 31.700 0.015 0.000 0.876 96 V N 3.335 123.261 119.914 0.021 0.000 2.588 96 V HA 0.164 4.284 4.120 -0.000 0.000 0.304 96 V C 1.187 177.292 176.094 0.018 0.000 1.042 96 V CA -0.220 62.093 62.300 0.020 0.000 0.877 96 V CB 1.663 33.501 31.823 0.025 0.000 0.996 96 V HN 0.539 nan 8.190 nan 0.000 0.425 97 E N 1.876 122.085 120.200 0.015 0.000 2.166 97 E HA 0.113 4.462 4.350 -0.000 0.000 0.192 97 E C -0.296 176.313 176.600 0.014 0.000 0.967 97 E CA 0.508 56.916 56.400 0.014 0.000 0.840 97 E CB 0.523 30.230 29.700 0.011 0.000 0.795 97 E HN 0.712 nan 8.360 nan 0.000 0.470 98 D N -0.771 119.638 120.400 0.015 0.000 2.655 98 D HA 0.282 4.922 4.640 -0.000 0.000 0.229 98 D C -1.586 174.725 176.300 0.018 0.000 1.229 98 D CA -0.508 53.502 54.000 0.016 0.000 0.807 98 D CB 2.347 43.155 40.800 0.013 0.000 1.514 98 D HN -0.254 nan 8.370 nan 0.000 0.444 99 V N 1.471 121.397 119.914 0.020 0.000 2.815 99 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 99 V C -0.420 175.686 176.094 0.020 0.000 1.064 99 V CA -0.744 61.569 62.300 0.022 0.000 0.952 99 V CB 1.977 33.817 31.823 0.028 0.000 1.020 99 V HN 0.451 nan 8.190 nan 0.000 0.439 100 V N 3.151 123.076 119.914 0.019 0.000 2.686 100 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 100 V C -0.306 175.799 176.094 0.019 0.000 1.065 100 V CA -0.809 61.501 62.300 0.017 0.000 0.894 100 V CB 1.943 33.774 31.823 0.014 0.000 1.004 100 V HN 0.860 nan 8.190 nan 0.000 0.424 101 R N 3.030 123.541 120.500 0.018 0.000 2.229 101 R HA 0.536 4.876 4.340 -0.000 0.000 0.328 101 R C 0.752 177.061 176.300 0.015 0.000 1.009 101 R CA -0.418 55.694 56.100 0.019 0.000 0.864 101 R CB 0.968 31.279 30.300 0.019 0.000 1.085 101 R HN 0.765 nan 8.270 nan 0.000 0.453 102 I N 3.583 124.162 120.570 0.015 0.000 2.226 102 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 102 I C 2.451 178.574 176.117 0.010 0.000 1.100 102 I CA 1.255 62.562 61.300 0.012 0.000 1.374 102 I CB -0.248 37.759 38.000 0.012 0.000 1.057 102 I HN 0.670 nan 8.210 nan 0.000 0.413 103 R N 1.040 121.547 120.500 0.011 0.000 2.115 103 R HA -0.160 4.180 4.340 -0.000 0.000 0.230 103 R C 2.018 178.322 176.300 0.008 0.000 1.111 103 R CA 2.091 58.197 56.100 0.009 0.000 0.976 103 R CB -0.159 30.146 30.300 0.009 0.000 0.870 103 R HN 0.493 nan 8.270 nan 0.000 0.445 104 T N -5.152 109.407 114.554 0.009 0.000 2.975 104 T HA 0.271 4.621 4.350 -0.000 0.000 0.257 104 T C 1.259 175.964 174.700 0.008 0.000 1.003 104 T CA 0.356 62.461 62.100 0.008 0.000 0.932 104 T CB 0.886 69.759 68.868 0.009 0.000 1.087 104 T HN 0.368 nan 8.240 nan 0.000 0.512 105 G N 1.476 110.282 108.800 0.009 0.000 2.168 105 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 105 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 105 G C -0.155 174.750 174.900 0.010 0.000 0.977 105 G CA 0.391 45.497 45.100 0.009 0.000 0.659 105 G HN 0.798 nan 8.290 nan 0.000 0.533 106 E N 0.234 120.441 120.200 0.011 0.000 2.383 106 E HA 0.491 4.841 4.350 -0.000 0.000 0.264 106 E C 1.019 177.627 176.600 0.013 0.000 1.050 106 E CA -0.330 56.077 56.400 0.011 0.000 0.896 106 E CB 0.454 30.161 29.700 0.012 0.000 0.982 106 E HN 0.542 nan 8.360 nan 0.000 0.424 107 R N 1.170 121.678 120.500 0.013 0.000 3.112 107 R HA 0.608 4.948 4.340 -0.000 0.000 0.227 107 R C 0.442 176.752 176.300 0.015 0.000 1.519 107 R CA -0.332 55.777 56.100 0.014 0.000 1.051 107 R CB 0.476 30.783 30.300 0.012 0.000 1.652 107 R HN 0.793 nan 8.270 nan 0.000 0.517 108 G N 0.709 109.518 108.800 0.016 0.000 2.633 108 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.263 108 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.263 108 G C 0.036 174.948 174.900 0.020 0.000 1.310 108 G CA 0.354 45.464 45.100 0.017 0.000 0.914 108 G HN 0.708 nan 8.290 nan 0.000 0.569 109 D N 0.488 120.900 120.400 0.020 0.000 2.144 109 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 109 D C 1.873 178.186 176.300 0.022 0.000 0.978 109 D CA 1.504 55.518 54.000 0.023 0.000 0.833 109 D CB -0.222 40.591 40.800 0.022 0.000 0.961 109 D HN 0.525 nan 8.370 nan 0.000 0.470 110 D N 0.789 121.199 120.400 0.017 0.000 2.263 110 D HA -0.111 4.528 4.640 -0.000 0.000 0.208 110 D C 2.067 178.377 176.300 0.017 0.000 0.971 110 D CA 0.718 54.727 54.000 0.015 0.000 0.867 110 D CB -0.150 40.657 40.800 0.011 0.000 0.929 110 D HN 0.223 nan 8.370 nan 0.000 0.492 111 S N -0.341 115.372 115.700 0.020 0.000 2.522 111 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 111 S C 1.118 175.736 174.600 0.030 0.000 0.986 111 S CA -0.082 58.132 58.200 0.023 0.000 0.929 111 S CB -0.072 63.141 63.200 0.022 0.000 0.769 111 S HN 0.097 nan 8.310 nan 0.000 0.529 112 L N 0.000 121.243 121.223 0.033 0.000 2.949 112 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 112 L CA 0.000 54.866 54.840 0.043 0.000 0.813 112 L CB 0.000 42.090 42.059 0.052 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502