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 2ge8_1_D DATA FIRST_RESID 5 DATA SEQUENCE AHRRYCKRTI PPGYKVDQVF GPRTKGKEGN FGDDKMNEEG IKDGRVTAML DATA SEQUENCE NLVPSSHACL FGSRVTPKLQ PDGLHLKFEF TTVVPRDDPQ FDNYVKICDQ DATA SEQUENCE CVDGVGTRPK D 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.490 177.584 -0.156 0.000 1.274 5 A CA 0.000 51.922 52.037 -0.191 0.000 0.836 5 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 6 H N -0.608 118.448 119.070 -0.023 0.000 3.580 6 H HA 0.225 4.782 4.556 0.001 0.000 0.245 6 H C 0.513 175.836 175.328 -0.008 0.000 1.015 6 H CA -0.278 55.763 56.048 -0.012 0.000 1.113 6 H CB 0.415 30.168 29.762 -0.016 0.000 1.469 6 H HN 0.526 nan 8.280 nan 0.000 0.554 7 R N 2.241 122.792 120.500 0.085 0.000 2.623 7 R HA 0.111 4.451 4.340 0.000 0.000 0.271 7 R C -0.028 176.299 176.300 0.044 0.000 1.043 7 R CA -0.185 55.939 56.100 0.040 0.000 1.083 7 R CB 0.496 30.796 30.300 -0.001 0.000 0.974 7 R HN 0.255 nan 8.270 nan 0.000 0.436 8 R N 2.043 122.575 120.500 0.054 0.000 2.500 8 R HA -0.212 4.128 4.340 0.000 0.000 0.281 8 R C 1.166 177.534 176.300 0.113 0.000 0.953 8 R CA 0.501 56.650 56.100 0.082 0.000 1.108 8 R CB 0.018 30.360 30.300 0.070 0.000 0.901 8 R HN 0.629 nan 8.270 nan 0.000 0.410 9 Y N 3.618 123.933 120.300 0.025 0.000 2.062 9 Y HA -0.406 4.144 4.550 0.000 0.000 0.276 9 Y C 2.451 178.435 175.900 0.139 0.000 1.189 9 Y CA 2.268 60.408 58.100 0.067 0.000 1.130 9 Y CB -0.381 38.119 38.460 0.068 0.000 0.959 9 Y HN 0.831 nan 8.280 nan 0.000 0.499 10 C N -0.250 119.156 119.300 0.176 0.000 2.430 10 C HA -0.005 4.455 4.460 0.000 0.000 0.288 10 C C 1.958 176.943 174.990 -0.010 0.000 1.448 10 C CA 0.680 59.730 59.018 0.054 0.000 1.784 10 C CB -0.868 26.919 27.740 0.078 0.000 1.776 10 C HN 0.355 nan 8.230 nan 0.000 0.547 11 K N 0.583 120.987 120.400 0.006 0.000 2.358 11 K HA 0.229 4.550 4.320 0.000 0.000 0.200 11 K C 0.687 177.276 176.600 -0.017 0.000 1.030 11 K CA 0.045 56.324 56.287 -0.014 0.000 1.097 11 K CB -0.082 32.414 32.500 -0.007 0.000 0.862 11 K HN 0.636 nan 8.250 nan 0.000 0.534 12 R N 1.272 121.764 120.500 -0.014 0.000 2.643 12 R HA 0.112 4.452 4.340 0.000 0.000 0.270 12 R C 0.402 176.747 176.300 0.076 0.000 1.061 12 R CA 0.472 56.537 56.100 -0.057 0.000 1.107 12 R CB 0.433 30.554 30.300 -0.298 0.000 0.999 12 R HN 0.058 nan 8.270 nan 0.000 0.460 13 T N -1.256 113.284 114.554 -0.022 0.000 2.901 13 T HA 0.527 4.877 4.350 0.000 0.000 0.293 13 T C 0.052 174.710 174.700 -0.069 0.000 1.084 13 T CA -0.902 61.212 62.100 0.023 0.000 1.008 13 T CB 1.226 70.080 68.868 -0.023 0.000 1.170 13 T HN 0.337 nan 8.240 nan 0.000 0.509 14 I N 2.768 123.335 120.570 -0.004 0.000 2.297 14 I HA 0.326 4.497 4.170 0.000 0.000 0.291 14 I C -2.213 173.858 176.117 -0.077 0.000 1.033 14 I CA -2.271 58.997 61.300 -0.053 0.000 1.253 14 I CB 1.126 39.179 38.000 0.087 0.000 1.396 14 I HN 0.450 nan 8.210 nan 0.000 0.476 15 P HA 0.213 nan 4.420 nan 0.000 0.272 15 P C -2.518 174.834 177.300 0.086 0.000 1.240 15 P CA -1.298 61.730 63.100 -0.119 0.000 0.791 15 P CB -0.296 31.218 31.700 -0.309 0.000 0.978 16 P HA 0.058 nan 4.420 nan 0.000 0.264 16 P C 0.944 178.370 177.300 0.209 0.000 1.183 16 P CA 1.370 64.543 63.100 0.121 0.000 0.763 16 P CB -0.061 31.684 31.700 0.075 0.000 0.807 17 G N 0.968 109.853 108.800 0.141 0.000 2.176 17 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 17 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 17 G C -0.340 174.541 174.900 -0.032 0.000 0.979 17 G CA -0.341 44.794 45.100 0.058 0.000 0.641 17 G HN 0.429 nan 8.290 nan 0.000 0.530 18 Y N 1.489 121.788 120.300 -0.003 0.000 2.323 18 Y HA 0.550 5.101 4.550 0.000 0.000 0.331 18 Y C 1.155 177.059 175.900 0.007 0.000 1.092 18 Y CA -0.632 57.464 58.100 -0.007 0.000 1.150 18 Y CB 0.958 39.403 38.460 -0.025 0.000 1.200 18 Y HN 0.028 nan 8.280 nan 0.000 0.472 19 K N 1.716 122.172 120.400 0.092 0.000 2.258 19 K HA 0.116 4.436 4.320 0.000 0.000 0.264 19 K C 0.896 177.578 176.600 0.137 0.000 1.007 19 K CA -0.251 56.090 56.287 0.089 0.000 0.941 19 K CB 0.987 33.514 32.500 0.044 0.000 0.966 19 K HN 0.499 nan 8.250 nan 0.000 0.480 20 V N 1.909 121.907 119.914 0.140 0.000 2.252 20 V HA -0.315 3.805 4.120 0.000 0.000 0.249 20 V C 1.828 178.030 176.094 0.179 0.000 1.056 20 V CA 2.424 64.838 62.300 0.189 0.000 1.022 20 V CB -0.737 31.200 31.823 0.191 0.000 0.641 20 V HN 0.927 nan 8.190 nan 0.000 0.445 21 D N -0.563 119.917 120.400 0.134 0.000 2.378 21 D HA -0.202 4.438 4.640 0.000 0.000 0.222 21 D C 1.869 178.218 176.300 0.082 0.000 0.980 21 D CA 0.929 54.998 54.000 0.116 0.000 0.907 21 D CB -0.392 40.461 40.800 0.088 0.000 0.899 21 D HN 0.514 nan 8.370 nan 0.000 0.527 22 Q N -0.468 119.380 119.800 0.081 0.000 2.311 22 Q HA 0.050 4.391 4.340 0.000 0.000 0.203 22 Q C 1.703 177.719 176.000 0.026 0.000 0.954 22 Q CA 0.668 56.523 55.803 0.087 0.000 0.885 22 Q CB 0.525 29.361 28.738 0.163 0.000 0.963 22 Q HN 0.279 nan 8.270 nan 0.000 0.471 23 V N -1.786 118.067 119.914 -0.103 0.000 2.908 23 V HA 0.058 4.178 4.120 0.000 0.000 0.240 23 V C 0.784 176.519 176.094 -0.600 0.000 1.117 23 V CA 0.874 62.878 62.300 -0.493 0.000 1.133 23 V CB 0.086 31.446 31.823 -0.771 0.000 0.857 23 V HN 0.205 nan 8.190 nan 0.000 0.478 24 F N 0.767 120.757 119.950 0.067 0.000 2.698 24 F HA 0.640 5.167 4.527 0.001 0.000 0.304 24 F C 1.246 177.164 175.800 0.197 0.000 1.108 24 F CA 0.349 58.418 58.000 0.115 0.000 1.263 24 F CB 0.672 39.682 39.000 0.017 0.000 1.013 24 F HN 0.292 nan 8.300 nan 0.000 0.532 25 G N 1.178 110.125 108.800 0.245 0.000 2.781 25 G HA2 -0.189 3.772 3.960 0.000 0.000 0.683 25 G HA3 -0.189 3.772 3.960 0.000 0.000 0.683 25 G C -2.863 172.128 174.900 0.152 0.000 1.390 25 G CA -1.597 43.609 45.100 0.177 0.000 0.850 25 G HN -0.033 nan 8.290 nan 0.000 0.557 26 P HA 0.130 nan 4.420 nan 0.000 0.266 26 P C 0.187 177.541 177.300 0.090 0.000 1.186 26 P CA 0.073 63.222 63.100 0.081 0.000 0.767 26 P CB 0.350 32.084 31.700 0.057 0.000 0.820 27 R N 1.457 122.002 120.500 0.074 0.000 2.441 27 R HA 0.406 4.747 4.340 0.000 0.000 0.284 27 R C 0.782 177.111 176.300 0.049 0.000 1.070 27 R CA 0.097 56.237 56.100 0.067 0.000 1.047 27 R CB -0.074 30.254 30.300 0.047 0.000 1.016 27 R HN 0.568 nan 8.270 nan 0.000 0.477 28 T N -1.400 113.183 114.554 0.049 0.000 2.773 28 T HA 0.583 4.933 4.350 0.000 0.000 0.278 28 T C -0.467 174.249 174.700 0.026 0.000 1.011 28 T CA -1.010 61.112 62.100 0.037 0.000 1.014 28 T CB 2.028 70.924 68.868 0.046 0.000 1.293 28 T HN 0.329 nan 8.240 nan 0.000 0.554 29 K N 0.152 120.565 120.400 0.022 0.000 2.463 29 K HA 0.549 4.870 4.320 0.000 0.000 0.255 29 K C 0.408 177.021 176.600 0.022 0.000 0.942 29 K CA -0.568 55.729 56.287 0.016 0.000 0.814 29 K CB 1.574 34.079 32.500 0.008 0.000 1.122 29 K HN 1.200 nan 8.250 nan 0.000 0.425 30 G N 2.680 111.495 108.800 0.026 0.000 2.176 30 G HA2 -0.306 3.655 3.960 0.000 0.000 0.252 30 G HA3 -0.306 3.655 3.960 0.000 0.000 0.252 30 G C -0.267 174.653 174.900 0.033 0.000 1.024 30 G CA 0.529 45.646 45.100 0.028 0.000 0.755 30 G HN 0.530 nan 8.290 nan 0.000 0.507 31 K N -0.770 119.655 120.400 0.041 0.000 2.522 31 K HA 0.397 4.717 4.320 0.000 0.000 0.275 31 K C -0.015 176.620 176.600 0.059 0.000 1.006 31 K CA -1.031 55.284 56.287 0.046 0.000 0.890 31 K CB 1.618 34.143 32.500 0.042 0.000 1.475 31 K HN 0.202 nan 8.250 nan 0.000 0.441 32 E N 0.023 120.260 120.200 0.062 0.000 2.534 32 E HA -0.006 4.344 4.350 0.000 0.000 0.264 32 E C 0.503 177.159 176.600 0.093 0.000 0.981 32 E CA 1.398 57.844 56.400 0.078 0.000 0.948 32 E CB 0.127 29.873 29.700 0.077 0.000 0.934 32 E HN 0.806 nan 8.360 nan 0.000 0.459 33 G N 2.910 111.774 108.800 0.106 0.000 2.176 33 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 33 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 33 G C 0.515 175.484 174.900 0.115 0.000 1.024 33 G CA 0.525 45.700 45.100 0.124 0.000 0.755 33 G HN 0.688 nan 8.290 nan 0.000 0.507 34 N N -0.394 118.372 118.700 0.109 0.000 2.398 34 N HA 0.117 4.858 4.740 0.000 0.000 0.188 34 N C 0.478 176.045 175.510 0.095 0.000 1.122 34 N CA -0.312 52.790 53.050 0.086 0.000 0.866 34 N CB 0.043 38.570 38.487 0.067 0.000 0.970 34 N HN 0.409 nan 8.380 nan 0.000 0.462 35 F N 1.487 121.442 119.950 0.008 0.000 2.404 35 F HA 0.531 5.058 4.527 0.000 0.000 0.358 35 F C 0.580 176.387 175.800 0.011 0.000 1.120 35 F CA 0.305 58.306 58.000 0.002 0.000 1.144 35 F CB 0.551 39.541 39.000 -0.016 0.000 1.133 35 F HN 0.254 nan 8.300 nan 0.000 0.495 36 G N 4.973 113.590 108.800 -0.304 0.000 2.677 36 G HA2 0.131 4.091 3.960 0.000 0.000 0.321 36 G HA3 0.131 4.091 3.960 0.000 0.000 0.321 36 G C -1.554 173.263 174.900 -0.138 0.000 1.449 36 G CA -0.819 44.199 45.100 -0.136 0.000 1.064 36 G HN 0.815 nan 8.290 nan 0.000 0.627 37 D N 1.194 121.501 120.400 -0.154 0.000 0.000 37 D HA 0.319 4.959 4.640 0.000 0.000 0.000 37 D C 0.864 177.143 176.300 -0.035 0.000 0.000 37 D CA -0.115 53.831 54.000 -0.090 0.000 0.000 37 D CB 0.746 41.492 40.800 -0.090 0.000 0.000 37 D HN 0.151 nan 8.370 nan 0.000 0.000 38 D N -0.930 119.456 120.400 -0.023 0.000 2.144 38 D HA -0.158 4.482 4.640 0.000 0.000 0.199 38 D C 1.713 178.014 176.300 0.002 0.000 0.984 38 D CA 1.225 55.221 54.000 -0.005 0.000 0.834 38 D CB -0.220 40.577 40.800 -0.006 0.000 0.955 38 D HN 0.558 nan 8.370 nan 0.000 0.465 39 K N 0.302 120.700 120.400 -0.003 0.000 2.020 39 K HA -0.173 4.148 4.320 0.000 0.000 0.212 39 K C 2.149 178.761 176.600 0.020 0.000 1.050 39 K CA 1.247 57.538 56.287 0.006 0.000 0.929 39 K CB -0.187 32.313 32.500 0.001 0.000 0.714 39 K HN 0.077 nan 8.250 nan 0.000 0.443 40 M N 1.019 120.632 119.600 0.022 0.000 2.086 40 M HA -0.229 4.252 4.480 0.000 0.000 0.261 40 M C 2.036 178.376 176.300 0.065 0.000 1.067 40 M CA 1.832 57.163 55.300 0.051 0.000 1.116 40 M CB -0.420 32.218 32.600 0.063 0.000 1.348 40 M HN 0.297 nan 8.290 nan 0.000 0.407 41 N N 0.152 118.885 118.700 0.055 0.000 2.021 41 N HA -0.263 4.477 4.740 0.000 0.000 0.198 41 N C 1.426 176.971 175.510 0.058 0.000 1.041 41 N CA 2.425 55.514 53.050 0.065 0.000 0.862 41 N CB -0.218 38.298 38.487 0.049 0.000 1.048 41 N HN 0.565 nan 8.380 nan 0.000 0.427 42 E N 0.157 120.380 120.200 0.038 0.000 2.077 42 E HA -0.170 4.180 4.350 0.000 0.000 0.193 42 E C 1.690 178.310 176.600 0.033 0.000 0.989 42 E CA 1.174 57.591 56.400 0.027 0.000 0.800 42 E CB -0.069 29.640 29.700 0.015 0.000 0.746 42 E HN 0.561 nan 8.360 nan 0.000 0.452 43 E N 0.077 120.301 120.200 0.040 0.000 2.385 43 E HA 0.064 4.414 4.350 0.000 0.000 0.194 43 E C 1.236 177.871 176.600 0.059 0.000 1.013 43 E CA 0.156 56.581 56.400 0.042 0.000 0.866 43 E CB 0.239 29.961 29.700 0.035 0.000 0.832 43 E HN 0.275 nan 8.360 nan 0.000 0.500 44 G N 2.602 111.447 108.800 0.076 0.000 2.652 44 G HA2 -0.413 3.547 3.960 0.000 0.000 0.318 44 G HA3 -0.413 3.547 3.960 0.000 0.000 0.318 44 G C 1.043 175.992 174.900 0.081 0.000 1.295 44 G CA 0.651 45.809 45.100 0.096 0.000 0.999 44 G HN 0.430 nan 8.290 nan 0.000 0.548 45 I N -0.888 119.728 120.570 0.076 0.000 2.916 45 I HA 0.080 4.250 4.170 0.000 0.000 0.267 45 I C 2.014 178.159 176.117 0.046 0.000 1.263 45 I CA 2.084 63.418 61.300 0.057 0.000 1.471 45 I CB -0.375 37.653 38.000 0.047 0.000 1.089 45 I HN 0.252 nan 8.210 nan 0.000 0.468 46 K N 1.158 121.586 120.400 0.046 0.000 2.486 46 K HA 0.007 4.327 4.320 0.000 0.000 0.194 46 K C 0.277 176.898 176.600 0.035 0.000 1.033 46 K CA 0.174 56.482 56.287 0.036 0.000 1.004 46 K CB -0.380 32.139 32.500 0.032 0.000 0.798 46 K HN 0.395 nan 8.250 nan 0.000 0.495 47 D N 0.916 121.342 120.400 0.044 0.000 2.339 47 D HA 0.028 4.668 4.640 0.000 0.000 0.256 47 D C 1.135 177.461 176.300 0.044 0.000 1.214 47 D CA 0.060 54.087 54.000 0.044 0.000 0.877 47 D CB 1.174 42.008 40.800 0.056 0.000 1.111 47 D HN 0.177 nan 8.370 nan 0.000 0.478 48 G N 4.421 113.242 108.800 0.034 0.000 2.517 48 G HA2 -0.302 3.658 3.960 0.000 0.000 0.222 48 G HA3 -0.302 3.658 3.960 0.000 0.000 0.222 48 G C 1.528 176.453 174.900 0.042 0.000 1.109 48 G CA 0.450 45.567 45.100 0.030 0.000 0.746 48 G HN 0.545 nan 8.290 nan 0.000 0.576 49 R N -0.462 120.072 120.500 0.056 0.000 2.189 49 R HA 0.068 4.408 4.340 0.000 0.000 0.223 49 R C 2.523 178.891 176.300 0.114 0.000 1.092 49 R CA 0.630 56.781 56.100 0.085 0.000 0.989 49 R CB -0.226 30.130 30.300 0.094 0.000 0.876 49 R HN 0.327 nan 8.270 nan 0.000 0.457 50 V N 0.514 120.485 119.914 0.095 0.000 2.307 50 V HA -0.222 3.898 4.120 0.000 0.000 0.245 50 V C 2.054 178.174 176.094 0.043 0.000 1.045 50 V CA 2.193 64.539 62.300 0.077 0.000 1.024 50 V CB -0.486 31.377 31.823 0.068 0.000 0.651 50 V HN 0.378 nan 8.190 nan 0.000 0.449 51 T N 0.646 115.225 114.554 0.042 0.000 2.720 51 T HA -0.206 4.144 4.350 0.000 0.000 0.268 51 T C 2.019 176.751 174.700 0.054 0.000 1.037 51 T CA 1.687 63.806 62.100 0.033 0.000 1.144 51 T CB -0.451 68.434 68.868 0.029 0.000 0.864 51 T HN 0.563 nan 8.240 nan 0.000 0.444 52 A N 1.406 124.275 122.820 0.081 0.000 1.898 52 A HA 0.012 4.333 4.320 0.000 0.000 0.216 52 A C 2.290 180.012 177.584 0.230 0.000 1.181 52 A CA 1.189 53.313 52.037 0.145 0.000 0.620 52 A CB -0.479 18.579 19.000 0.097 0.000 0.819 52 A HN 0.266 nan 8.150 nan 0.000 0.442 53 M N -0.291 119.389 119.600 0.134 0.000 2.156 53 M HA 0.057 4.537 4.480 0.000 0.000 0.264 53 M C 2.051 178.298 176.300 -0.088 0.000 1.067 53 M CA 1.026 56.342 55.300 0.026 0.000 1.131 53 M CB -1.427 31.136 32.600 -0.061 0.000 1.368 53 M HN 0.368 nan 8.290 nan 0.000 0.416 54 L N 0.414 121.593 121.223 -0.074 0.000 2.263 54 L HA -0.265 4.075 4.340 0.000 0.000 0.216 54 L C 1.857 178.677 176.870 -0.084 0.000 1.111 54 L CA 0.702 55.483 54.840 -0.099 0.000 0.773 54 L CB -0.846 41.171 42.059 -0.070 0.000 0.906 54 L HN 0.376 nan 8.230 nan 0.000 0.439 55 N N -0.022 118.659 118.700 -0.033 0.000 2.381 55 N HA -0.088 4.653 4.740 0.000 0.000 0.182 55 N C 1.596 177.051 175.510 -0.091 0.000 1.025 55 N CA 1.039 54.075 53.050 -0.023 0.000 0.888 55 N CB 0.077 38.609 38.487 0.077 0.000 0.965 55 N HN 0.420 nan 8.380 nan 0.000 0.438 56 L N 0.185 121.309 121.223 -0.166 0.000 2.640 56 L HA 0.199 4.540 4.340 0.000 0.000 0.230 56 L C 0.148 176.928 176.870 -0.149 0.000 1.123 56 L CA -0.025 54.693 54.840 -0.203 0.000 0.900 56 L CB 0.507 42.363 42.059 -0.337 0.000 1.146 56 L HN -0.191 nan 8.230 nan 0.000 0.484 57 V N 2.369 122.177 119.914 -0.178 0.000 2.498 57 V HA 0.210 4.330 4.120 0.000 0.000 0.279 57 V C -1.693 174.228 176.094 -0.289 0.000 1.048 57 V CA -1.419 60.749 62.300 -0.221 0.000 0.967 57 V CB 1.059 32.746 31.823 -0.226 0.000 0.988 57 V HN 0.075 nan 8.190 nan 0.000 0.473 58 P HA 0.080 nan 4.420 nan 0.000 0.265 58 P C 0.073 177.123 177.300 -0.417 0.000 1.193 58 P CA 0.025 62.709 63.100 -0.694 0.000 0.765 58 P CB 0.442 31.347 31.700 -1.326 0.000 0.823 59 S N 1.463 116.980 115.700 -0.305 0.000 2.563 59 S HA -0.039 4.432 4.470 0.000 0.000 0.269 59 S C 1.636 176.097 174.600 -0.231 0.000 1.364 59 S CA 0.279 58.344 58.200 -0.225 0.000 1.010 59 S CB -0.114 62.991 63.200 -0.158 0.000 0.877 59 S HN 0.590 nan 8.310 nan 0.000 0.549 60 S N 0.222 115.807 115.700 -0.192 0.000 2.383 60 S HA -0.197 4.274 4.470 0.000 0.000 0.227 60 S C 1.597 176.175 174.600 -0.036 0.000 1.026 60 S CA 1.286 59.385 58.200 -0.167 0.000 0.981 60 S CB -1.249 61.869 63.200 -0.137 0.000 0.818 60 S HN 0.861 nan 8.310 nan 0.000 0.472 61 H N 1.175 120.206 119.070 -0.066 0.000 2.389 61 H HA 0.110 4.666 4.556 0.000 0.000 0.299 61 H C 2.625 178.008 175.328 0.092 0.000 1.081 61 H CA 0.823 56.917 56.048 0.078 0.000 1.345 61 H CB -0.177 29.686 29.762 0.169 0.000 1.393 61 H HN 0.616 nan 8.280 nan 0.000 0.520 62 A N 0.301 123.189 122.820 0.113 0.000 1.898 62 A HA -0.177 4.143 4.320 0.000 0.000 0.216 62 A C 2.536 180.096 177.584 -0.039 0.000 1.181 62 A CA 1.195 53.264 52.037 0.053 0.000 0.620 62 A CB -1.193 17.726 19.000 -0.135 0.000 0.819 62 A HN 0.584 nan 8.150 nan 0.000 0.442 63 C N -0.765 118.383 119.300 -0.252 0.000 2.413 63 C HA -0.074 4.386 4.460 0.000 0.000 0.276 63 C C 2.524 177.471 174.990 -0.071 0.000 1.236 63 C CA 1.261 60.129 59.018 -0.251 0.000 1.735 63 C CB -1.374 26.096 27.740 -0.451 0.000 2.031 63 C HN 0.623 nan 8.230 nan 0.000 0.474 64 L N -0.950 120.154 121.223 -0.199 0.000 2.027 64 L HA -0.050 4.290 4.340 0.000 0.000 0.206 64 L C 2.095 178.794 176.870 -0.284 0.000 1.074 64 L CA 2.006 56.678 54.840 -0.280 0.000 0.745 64 L CB -0.412 41.130 42.059 -0.861 0.000 0.898 64 L HN 0.376 nan 8.230 nan 0.000 0.433 65 F N -2.131 117.901 119.950 0.138 0.000 2.717 65 F HA 0.167 4.694 4.527 0.000 0.000 0.295 65 F C 2.025 177.910 175.800 0.141 0.000 1.117 65 F CA 0.360 58.426 58.000 0.109 0.000 1.361 65 F CB 0.184 39.214 39.000 0.050 0.000 1.112 65 F HN 0.007 nan 8.300 nan 0.000 0.594 66 G N -0.873 108.142 108.800 0.359 0.000 3.159 66 G HA2 0.104 4.065 3.960 0.000 0.000 0.232 66 G HA3 0.104 4.065 3.960 0.000 0.000 0.232 66 G C 0.409 175.489 174.900 0.301 0.000 1.116 66 G CA 0.011 45.329 45.100 0.364 0.000 0.767 66 G HN 0.078 nan 8.290 nan 0.000 0.547 67 S N -0.210 115.696 115.700 0.344 0.000 2.652 67 S HA 0.425 4.895 4.470 0.000 0.000 0.270 67 S C 0.235 174.916 174.600 0.135 0.000 1.243 67 S CA -0.642 57.717 58.200 0.264 0.000 0.999 67 S CB 1.589 65.013 63.200 0.374 0.000 0.973 67 S HN 0.349 nan 8.310 nan 0.000 0.544 68 R N 1.584 122.131 120.500 0.080 0.000 2.267 68 R HA 0.362 4.702 4.340 0.000 0.000 0.319 68 R C -1.424 174.890 176.300 0.023 0.000 1.067 68 R CA -0.170 55.954 56.100 0.041 0.000 0.936 68 R CB 0.073 30.381 30.300 0.013 0.000 1.006 68 R HN 0.385 nan 8.270 nan 0.000 0.452 69 V N 4.257 124.156 119.914 -0.025 0.000 2.398 69 V HA 0.329 4.449 4.120 0.000 0.000 0.286 69 V C -0.259 175.752 176.094 -0.138 0.000 1.026 69 V CA -0.483 61.724 62.300 -0.156 0.000 0.868 69 V CB 1.906 33.609 31.823 -0.199 0.000 0.982 69 V HN 0.819 nan 8.190 nan 0.000 0.443 70 T N 6.930 121.382 114.554 -0.170 0.000 2.963 70 T HA 0.395 4.745 4.350 0.000 0.000 0.328 70 T C -2.728 171.900 174.700 -0.119 0.000 1.048 70 T CA -0.978 61.056 62.100 -0.109 0.000 1.033 70 T CB 1.671 70.500 68.868 -0.065 0.000 1.010 70 T HN 0.491 nan 8.240 nan 0.000 0.469 71 P HA 0.473 nan 4.420 nan 0.000 0.279 71 P C -0.778 176.495 177.300 -0.046 0.000 1.239 71 P CA -0.660 62.393 63.100 -0.077 0.000 0.789 71 P CB 1.200 32.860 31.700 -0.066 0.000 0.933 72 K N 2.443 122.828 120.400 -0.026 0.000 2.482 72 K HA 0.469 4.789 4.320 0.000 0.000 0.251 72 K C -0.918 175.651 176.600 -0.051 0.000 0.936 72 K CA -0.661 55.598 56.287 -0.047 0.000 0.791 72 K CB 1.386 33.841 32.500 -0.074 0.000 1.213 72 K HN 0.392 nan 8.250 nan 0.000 0.428 73 L N 4.107 125.295 121.223 -0.058 0.000 2.292 73 L HA 0.363 4.703 4.340 0.000 0.000 0.284 73 L C -0.046 176.761 176.870 -0.106 0.000 1.065 73 L CA -0.424 54.386 54.840 -0.049 0.000 0.806 73 L CB 1.240 43.283 42.059 -0.026 0.000 1.175 73 L HN 0.524 nan 8.230 nan 0.000 0.431 74 Q N 3.098 122.829 119.800 -0.114 0.000 2.458 74 Q HA 0.369 4.709 4.340 0.000 0.000 0.282 74 Q C -1.855 174.119 176.000 -0.043 0.000 1.106 74 Q CA -1.825 53.894 55.803 -0.140 0.000 0.814 74 Q CB 1.516 30.062 28.738 -0.320 0.000 1.425 74 Q HN 0.242 nan 8.270 nan 0.000 0.437 75 P HA -0.241 nan 4.420 nan 0.000 0.217 75 P C 0.637 177.949 177.300 0.021 0.000 1.158 75 P CA 2.007 65.104 63.100 -0.005 0.000 0.887 75 P CB 0.112 31.808 31.700 -0.007 0.000 0.792 76 D N -1.593 118.836 120.400 0.049 0.000 2.269 76 D HA 0.115 4.755 4.640 0.000 0.000 0.208 76 D C 1.285 177.642 176.300 0.096 0.000 0.963 76 D CA 1.325 55.374 54.000 0.083 0.000 0.864 76 D CB -0.433 40.435 40.800 0.112 0.000 0.936 76 D HN 0.352 nan 8.370 nan 0.000 0.505 77 G N -0.578 108.294 108.800 0.119 0.000 2.302 77 G HA2 0.169 4.130 3.960 0.000 0.000 0.264 77 G HA3 0.169 4.130 3.960 0.000 0.000 0.264 77 G C -1.968 173.046 174.900 0.191 0.000 1.335 77 G CA -0.500 44.667 45.100 0.113 0.000 0.982 77 G HN 0.328 nan 8.290 nan 0.000 0.473 78 L N 1.818 123.131 121.223 0.150 0.000 2.283 78 L HA 0.543 4.883 4.340 0.000 0.000 0.287 78 L C 0.168 177.161 176.870 0.204 0.000 1.073 78 L CA -0.463 54.464 54.840 0.145 0.000 0.822 78 L CB -0.135 41.960 42.059 0.061 0.000 1.186 78 L HN 0.559 nan 8.230 nan 0.000 0.436 79 H N 6.769 125.825 119.070 -0.023 0.000 2.820 79 H HA 0.210 4.766 4.556 0.000 0.000 0.278 79 H C -0.513 174.779 175.328 -0.059 0.000 1.142 79 H CA -0.636 55.396 56.048 -0.026 0.000 1.346 79 H CB 1.002 30.750 29.762 -0.023 0.000 1.438 79 H HN 0.477 nan 8.280 nan 0.000 0.473 80 L N 4.884 126.109 121.223 0.002 0.000 2.270 80 L HA 0.186 4.526 4.340 0.000 0.000 0.286 80 L C 0.124 176.846 176.870 -0.246 0.000 1.059 80 L CA -0.344 54.402 54.840 -0.157 0.000 0.839 80 L CB 0.446 42.389 42.059 -0.193 0.000 1.221 80 L HN 0.447 nan 8.230 nan 0.000 0.431 81 K N 4.383 124.647 120.400 -0.227 0.000 2.205 81 K HA 0.377 4.698 4.320 0.000 0.000 0.279 81 K C -1.374 175.026 176.600 -0.332 0.000 1.027 81 K CA -0.343 55.852 56.287 -0.154 0.000 0.932 81 K CB 0.813 33.288 32.500 -0.043 0.000 1.032 81 K HN 0.252 nan 8.250 nan 0.000 0.466 82 F N 2.556 122.521 119.950 0.025 0.000 2.467 82 F HA 0.279 4.806 4.527 0.000 0.000 0.336 82 F C -0.049 175.783 175.800 0.054 0.000 1.123 82 F CA -0.647 57.373 58.000 0.033 0.000 0.964 82 F CB 1.881 40.893 39.000 0.020 0.000 1.136 82 F HN 0.452 nan 8.300 nan 0.000 0.447 83 E N 4.010 124.340 120.200 0.217 0.000 2.255 83 E HA 0.228 4.578 4.350 0.000 0.000 0.245 83 E C -1.512 175.183 176.600 0.158 0.000 0.909 83 E CA -0.495 55.992 56.400 0.145 0.000 0.747 83 E CB 1.357 31.096 29.700 0.066 0.000 1.215 83 E HN 0.463 nan 8.360 nan 0.000 0.424 84 F N 1.796 121.777 119.950 0.052 0.000 2.458 84 F HA 0.383 4.910 4.527 0.001 0.000 0.336 84 F C -0.476 175.325 175.800 0.002 0.000 1.114 84 F CA -0.339 57.677 58.000 0.027 0.000 0.987 84 F CB 1.601 40.606 39.000 0.007 0.000 1.130 84 F HN 0.028 nan 8.300 nan 0.000 0.458 85 T N 4.166 118.341 114.554 -0.632 0.000 2.791 85 T HA 0.276 4.626 4.350 0.000 0.000 0.288 85 T C -0.400 174.064 174.700 -0.394 0.000 0.999 85 T CA -0.489 61.419 62.100 -0.320 0.000 0.952 85 T CB 1.087 69.818 68.868 -0.229 0.000 0.938 85 T HN 0.535 nan 8.240 nan 0.000 0.444 86 T N 3.266 117.797 114.554 -0.038 0.000 2.806 86 T HA 0.435 4.785 4.350 0.000 0.000 0.290 86 T C 0.108 174.799 174.700 -0.014 0.000 0.966 86 T CA -0.400 61.739 62.100 0.066 0.000 1.060 86 T CB 0.690 69.636 68.868 0.131 0.000 0.927 86 T HN 0.308 nan 8.240 nan 0.000 0.485 87 V N 4.705 124.614 119.914 -0.009 0.000 2.370 87 V HA 0.344 4.465 4.120 0.000 0.000 0.283 87 V C -0.013 176.106 176.094 0.042 0.000 1.023 87 V CA -0.770 61.536 62.300 0.010 0.000 0.857 87 V CB 1.610 33.434 31.823 0.001 0.000 0.985 87 V HN 0.663 nan 8.190 nan 0.000 0.443 88 V N 7.805 127.768 119.914 0.082 0.000 2.350 88 V HA 0.339 4.459 4.120 0.000 0.000 0.276 88 V C -1.941 174.299 176.094 0.243 0.000 1.028 88 V CA -1.663 60.731 62.300 0.157 0.000 0.860 88 V CB 1.311 33.240 31.823 0.176 0.000 0.990 88 V HN 0.764 nan 8.190 nan 0.000 0.453 89 P HA 0.208 nan 4.420 nan 0.000 0.268 89 P C 0.795 178.080 177.300 -0.026 0.000 1.208 89 P CA -0.199 62.939 63.100 0.065 0.000 0.777 89 P CB 0.692 32.414 31.700 0.035 0.000 0.875 90 R N 1.199 121.528 120.500 -0.284 0.000 2.193 90 R HA -0.123 4.217 4.340 0.000 0.000 0.229 90 R C 0.841 176.858 176.300 -0.471 0.000 1.110 90 R CA 1.606 57.234 56.100 -0.787 0.000 0.988 90 R CB -0.312 29.629 30.300 -0.599 0.000 0.871 90 R HN 0.641 nan 8.270 nan 0.000 0.458 91 D N -0.663 119.624 120.400 -0.188 0.000 2.349 91 D HA -0.058 4.582 4.640 0.000 0.000 0.214 91 D C 0.115 176.415 176.300 0.001 0.000 1.063 91 D CA -0.185 53.763 54.000 -0.087 0.000 0.847 91 D CB -0.129 40.636 40.800 -0.058 0.000 0.933 91 D HN -0.125 nan 8.370 nan 0.000 0.513 92 D N 1.771 122.207 120.400 0.060 0.000 2.450 92 D HA -0.023 4.617 4.640 0.000 0.000 0.247 92 D C -1.111 175.281 176.300 0.154 0.000 1.162 92 D CA -1.261 52.826 54.000 0.145 0.000 0.879 92 D CB 1.585 42.538 40.800 0.255 0.000 1.163 92 D HN -0.012 nan 8.370 nan 0.000 0.472 93 P HA -0.118 nan 4.420 nan 0.000 0.228 93 P C 0.569 177.897 177.300 0.048 0.000 1.151 93 P CA 0.910 64.050 63.100 0.066 0.000 0.770 93 P CB 0.487 32.213 31.700 0.042 0.000 0.786 94 Q N -2.393 117.439 119.800 0.053 0.000 2.217 94 Q HA 0.146 4.487 4.340 0.000 0.000 0.217 94 Q C 1.491 177.385 176.000 -0.177 0.000 0.844 94 Q CA -0.385 55.316 55.803 -0.170 0.000 0.957 94 Q CB -0.596 27.937 28.738 -0.342 0.000 1.127 94 Q HN 0.212 nan 8.270 nan 0.000 0.503 95 F N 2.920 122.881 119.950 0.018 0.000 2.063 95 F HA -0.295 4.233 4.527 0.000 0.000 0.298 95 F C 1.376 177.216 175.800 0.066 0.000 1.109 95 F CA 2.061 60.139 58.000 0.131 0.000 1.212 95 F CB 0.153 39.210 39.000 0.095 0.000 0.973 95 F HN 0.053 nan 8.300 nan 0.000 0.480 96 D N -0.197 120.255 120.400 0.086 0.000 2.149 96 D HA -0.240 4.400 4.640 0.000 0.000 0.198 96 D C 2.071 178.290 176.300 -0.135 0.000 0.990 96 D CA 1.459 55.444 54.000 -0.024 0.000 0.839 96 D CB -0.821 40.026 40.800 0.079 0.000 0.948 96 D HN 0.529 nan 8.370 nan 0.000 0.460 97 N N -0.278 118.316 118.700 -0.177 0.000 2.106 97 N HA -0.153 4.588 4.740 0.000 0.000 0.188 97 N C 1.931 177.341 175.510 -0.166 0.000 1.029 97 N CA 0.654 53.583 53.050 -0.201 0.000 0.848 97 N CB -0.048 38.268 38.487 -0.285 0.000 1.007 97 N HN 0.240 nan 8.380 nan 0.000 0.423 98 Y N 0.758 120.997 120.300 -0.102 0.000 2.207 98 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 98 Y C 2.549 178.361 175.900 -0.147 0.000 1.156 98 Y CA 0.655 58.695 58.100 -0.100 0.000 1.182 98 Y CB -0.164 38.227 38.460 -0.116 0.000 0.979 98 Y HN -0.055 nan 8.280 nan 0.000 0.521 99 V N 0.425 120.253 119.914 -0.143 0.000 2.295 99 V HA -0.322 3.799 4.120 0.000 0.000 0.246 99 V C 2.328 178.376 176.094 -0.077 0.000 1.049 99 V CA 2.089 64.275 62.300 -0.190 0.000 1.024 99 V CB -0.599 31.001 31.823 -0.372 0.000 0.648 99 V HN 0.332 nan 8.190 nan 0.000 0.447 100 K N 0.143 120.500 120.400 -0.071 0.000 2.032 100 K HA -0.192 4.128 4.320 0.000 0.000 0.209 100 K C 2.102 178.694 176.600 -0.015 0.000 1.048 100 K CA 1.971 58.235 56.287 -0.038 0.000 0.927 100 K CB -0.291 32.186 32.500 -0.039 0.000 0.712 100 K HN 0.441 nan 8.250 nan 0.000 0.441 101 I N 0.818 121.401 120.570 0.021 0.000 2.163 101 I HA -0.375 3.795 4.170 0.000 0.000 0.243 101 I C 2.552 178.698 176.117 0.049 0.000 1.085 101 I CA 1.117 62.456 61.300 0.064 0.000 1.347 101 I CB -0.453 37.643 38.000 0.160 0.000 1.044 101 I HN 0.319 nan 8.210 nan 0.000 0.408 102 C N 0.573 119.936 119.300 0.104 0.000 2.411 102 C HA -0.171 4.289 4.460 0.000 0.000 0.279 102 C C 2.438 177.410 174.990 -0.030 0.000 1.288 102 C CA 0.754 59.827 59.018 0.092 0.000 1.764 102 C CB -1.088 26.723 27.740 0.118 0.000 1.974 102 C HN 0.519 nan 8.230 nan 0.000 0.498 103 D N 0.130 120.512 120.400 -0.030 0.000 2.144 103 D HA -0.109 4.531 4.640 0.000 0.000 0.200 103 D C 2.326 178.582 176.300 -0.073 0.000 0.978 103 D CA 1.179 55.153 54.000 -0.043 0.000 0.833 103 D CB -0.354 40.427 40.800 -0.031 0.000 0.961 103 D HN 0.613 nan 8.370 nan 0.000 0.470 104 Q N -0.933 118.813 119.800 -0.090 0.000 2.096 104 Q HA -0.016 4.324 4.340 0.000 0.000 0.197 104 Q C 2.070 177.959 176.000 -0.185 0.000 0.964 104 Q CA 0.927 56.665 55.803 -0.108 0.000 0.838 104 Q CB 0.253 28.940 28.738 -0.086 0.000 0.906 104 Q HN 0.283 nan 8.270 nan 0.000 0.444 105 C N -0.749 118.358 119.300 -0.322 0.000 2.535 105 C HA 0.197 4.657 4.460 0.000 0.000 0.310 105 C C 0.883 175.486 174.990 -0.645 0.000 1.344 105 C CA -0.607 58.048 59.018 -0.605 0.000 1.831 105 C CB 0.365 27.439 27.740 -1.111 0.000 2.284 105 C HN 0.131 nan 8.230 nan 0.000 0.523 106 V N 3.677 123.292 119.914 -0.498 0.000 2.509 106 V HA 0.052 4.172 4.120 0.000 0.000 0.297 106 V C 0.215 176.230 176.094 -0.131 0.000 1.014 106 V CA 1.237 63.408 62.300 -0.216 0.000 1.127 106 V CB -0.253 31.554 31.823 -0.027 0.000 0.925 106 V HN 0.609 nan 8.190 nan 0.000 0.480 107 D N 3.887 124.237 120.400 -0.083 0.000 2.811 107 D HA -0.180 4.460 4.640 0.000 0.000 0.231 107 D C 1.323 177.583 176.300 -0.067 0.000 1.157 107 D CA 1.347 55.318 54.000 -0.048 0.000 0.716 107 D CB -1.053 39.734 40.800 -0.022 0.000 1.077 107 D HN 0.869 nan 8.370 nan 0.000 0.428 108 G N -0.404 108.330 108.800 -0.111 0.000 3.141 108 G HA2 0.181 4.141 3.960 0.000 0.000 0.218 108 G HA3 0.181 4.141 3.960 0.000 0.000 0.218 108 G C 0.724 175.583 174.900 -0.067 0.000 1.170 108 G CA 0.206 45.246 45.100 -0.100 0.000 0.769 108 G HN 0.400 nan 8.290 nan 0.000 0.546 109 V N 0.758 120.643 119.914 -0.048 0.000 2.681 109 V HA 0.349 4.470 4.120 0.000 0.000 0.306 109 V C 1.544 177.627 176.094 -0.020 0.000 1.077 109 V CA 2.072 64.358 62.300 -0.024 0.000 1.224 109 V CB 0.506 32.326 31.823 -0.005 0.000 0.879 109 V HN 1.170 nan 8.190 nan 0.000 0.494 110 G N 3.520 112.311 108.800 -0.015 0.000 2.175 110 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 110 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 110 G C 0.283 175.174 174.900 -0.016 0.000 0.982 110 G CA 0.727 45.820 45.100 -0.012 0.000 0.641 110 G HN 1.846 nan 8.290 nan 0.000 0.527 111 T N -2.747 111.793 114.554 -0.024 0.000 2.901 111 T HA 0.839 5.189 4.350 0.000 0.000 0.293 111 T C -0.484 174.199 174.700 -0.027 0.000 1.084 111 T CA -0.684 61.401 62.100 -0.025 0.000 1.008 111 T CB 2.885 71.733 68.868 -0.033 0.000 1.170 111 T HN 0.491 nan 8.240 nan 0.000 0.509 112 R N 0.449 120.935 120.500 -0.024 0.000 2.774 112 R HA 0.648 4.989 4.340 0.000 0.000 0.272 112 R C -2.787 173.499 176.300 -0.023 0.000 1.000 112 R CA -1.930 54.156 56.100 -0.023 0.000 0.906 112 R CB 1.682 31.973 30.300 -0.014 0.000 1.227 112 R HN 0.509 nan 8.270 nan 0.000 0.468 113 P HA -0.006 nan 4.420 nan 0.000 0.270 113 P C -0.128 177.163 177.300 -0.014 0.000 1.223 113 P CA -0.186 62.903 63.100 -0.019 0.000 0.785 113 P CB 0.619 32.310 31.700 -0.015 0.000 0.923 114 K N -0.072 120.321 120.400 -0.012 0.000 2.148 114 K HA -0.042 4.278 4.320 0.000 0.000 0.204 114 K C 0.312 176.907 176.600 -0.007 0.000 1.050 114 K CA 1.158 57.439 56.287 -0.010 0.000 0.942 114 K CB -0.051 32.444 32.500 -0.009 0.000 0.724 114 K HN 0.308 nan 8.250 nan 0.000 0.446 115 D N 0.000 120.396 120.400 -0.007 0.000 6.856 115 D HA 0.000 4.640 4.640 0.000 0.000 0.175 115 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 115 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 115 D HN 0.000 nan 8.370 nan 0.000 0.683