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 1v3s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGXXX XXXXXXXXXX DATA SEQUENCE XXXXLHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEED 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 2.404 122.824 120.400 0.034 0.000 2.482 2 K HA 0.763 5.081 4.320 -0.003 0.000 0.257 2 K C -1.925 174.700 176.600 0.042 0.000 0.969 2 K CA -0.784 55.526 56.287 0.040 0.000 0.842 2 K CB 2.422 34.951 32.500 0.049 0.000 1.359 2 K HN 0.744 nan 8.250 nan 0.000 0.441 3 L N 2.732 123.982 121.223 0.046 0.000 2.325 3 L HA 0.516 4.854 4.340 -0.003 0.000 0.281 3 L C -0.959 175.951 176.870 0.065 0.000 1.004 3 L CA -0.348 54.520 54.840 0.048 0.000 0.823 3 L CB 0.843 42.926 42.059 0.040 0.000 1.236 3 L HN 0.519 nan 8.230 nan 0.000 0.415 4 I N 5.672 126.283 120.570 0.068 0.000 2.336 4 I HA 0.389 4.557 4.170 -0.003 0.000 0.292 4 I C -0.694 175.481 176.117 0.096 0.000 0.991 4 I CA -0.764 60.587 61.300 0.085 0.000 1.227 4 I CB 1.638 39.680 38.000 0.070 0.000 1.366 4 I HN 0.235 nan 8.210 nan 0.000 0.466 5 V N 6.175 126.178 119.914 0.148 0.000 2.378 5 V HA 0.669 4.787 4.120 -0.003 0.000 0.288 5 V C 0.135 176.359 176.094 0.216 0.000 1.016 5 V CA -0.439 61.960 62.300 0.165 0.000 0.840 5 V CB 1.327 33.246 31.823 0.159 0.000 0.994 5 V HN 0.829 nan 8.190 nan 0.000 0.431 6 A N 6.479 129.378 122.820 0.132 0.000 2.365 6 A HA 0.920 5.238 4.320 -0.003 0.000 0.318 6 A C -0.946 176.692 177.584 0.090 0.000 1.091 6 A CA -0.563 51.532 52.037 0.095 0.000 0.763 6 A CB 1.205 20.229 19.000 0.040 0.000 1.248 6 A HN 0.587 nan 8.150 nan 0.000 0.442 7 I N 3.445 124.065 120.570 0.085 0.000 2.382 7 I HA 0.488 4.656 4.170 -0.003 0.000 0.286 7 I C 0.099 176.237 176.117 0.035 0.000 1.002 7 I CA -0.473 60.872 61.300 0.074 0.000 1.135 7 I CB 0.722 38.789 38.000 0.111 0.000 1.288 7 I HN 0.564 nan 8.210 nan 0.000 0.448 8 V N 4.334 124.261 119.914 0.023 0.000 3.126 8 V HA 0.665 4.784 4.120 -0.003 0.000 0.314 8 V C 0.065 176.160 176.094 0.003 0.000 1.138 8 V CA -1.298 61.004 62.300 0.004 0.000 1.034 8 V CB 2.039 33.857 31.823 -0.009 0.000 1.075 8 V HN 0.658 nan 8.190 nan 0.000 0.442 9 R N 1.608 122.102 120.500 -0.009 0.000 2.543 9 R HA 0.312 4.650 4.340 -0.003 0.000 0.277 9 R C -1.867 174.428 176.300 -0.009 0.000 1.074 9 R CA -1.096 54.997 56.100 -0.012 0.000 1.076 9 R CB 0.684 30.969 30.300 -0.025 0.000 0.993 9 R HN 0.563 nan 8.270 nan 0.000 0.459 10 P HA -0.232 nan 4.420 nan 0.000 0.215 10 P C 0.762 178.057 177.300 -0.009 0.000 1.153 10 P CA 1.216 64.315 63.100 -0.003 0.000 0.853 10 P CB 0.152 31.855 31.700 0.004 0.000 0.788 11 E N 0.133 120.325 120.200 -0.012 0.000 2.516 11 E HA -0.144 4.204 4.350 -0.003 0.000 0.199 11 E C 0.932 177.520 176.600 -0.020 0.000 1.069 11 E CA 1.032 57.423 56.400 -0.015 0.000 0.876 11 E CB -0.500 29.190 29.700 -0.016 0.000 0.843 11 E HN 0.295 nan 8.360 nan 0.000 0.530 12 K N 0.257 120.643 120.400 -0.023 0.000 2.374 12 K HA 0.129 4.448 4.320 -0.003 0.000 0.202 12 K C 1.717 178.294 176.600 -0.037 0.000 1.040 12 K CA -0.172 56.097 56.287 -0.029 0.000 1.085 12 K CB 0.296 32.778 32.500 -0.029 0.000 0.873 12 K HN 0.038 nan 8.250 nan 0.000 0.539 13 L N 2.338 123.541 121.223 -0.033 0.000 2.012 13 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 13 L C 1.564 178.394 176.870 -0.067 0.000 1.073 13 L CA 1.903 56.716 54.840 -0.044 0.000 0.748 13 L CB -0.572 41.470 42.059 -0.028 0.000 0.891 13 L HN 0.125 nan 8.230 nan 0.000 0.431 14 N N -0.087 118.582 118.700 -0.051 0.000 2.104 14 N HA -0.265 4.473 4.740 -0.003 0.000 0.190 14 N C 1.833 177.294 175.510 -0.082 0.000 1.024 14 N CA 1.731 54.746 53.050 -0.058 0.000 0.853 14 N CB -0.249 38.221 38.487 -0.028 0.000 1.008 14 N HN 0.613 nan 8.380 nan 0.000 0.424 15 E N 0.769 120.930 120.200 -0.064 0.000 2.072 15 E HA -0.098 4.250 4.350 -0.003 0.000 0.191 15 E C 1.845 178.390 176.600 -0.092 0.000 0.985 15 E CA 0.735 57.097 56.400 -0.064 0.000 0.801 15 E CB 0.197 29.871 29.700 -0.043 0.000 0.750 15 E HN 0.011 nan 8.360 nan 0.000 0.452 16 V N 1.285 121.140 119.914 -0.100 0.000 2.307 16 V HA -0.262 3.856 4.120 -0.003 0.000 0.245 16 V C 2.456 178.424 176.094 -0.210 0.000 1.045 16 V CA 1.499 63.729 62.300 -0.116 0.000 1.024 16 V CB -0.447 31.323 31.823 -0.088 0.000 0.651 16 V HN 0.346 nan 8.190 nan 0.000 0.449 17 L N -0.034 121.013 121.223 -0.294 0.000 2.042 17 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 17 L C 2.616 178.976 176.870 -0.849 0.000 1.076 17 L CA 2.145 56.609 54.840 -0.627 0.000 0.749 17 L CB -0.698 41.024 42.059 -0.561 0.000 0.893 17 L HN 0.342 nan 8.230 nan 0.000 0.432 18 K N 0.475 120.623 120.400 -0.421 0.000 2.032 18 K HA -0.217 4.101 4.320 -0.003 0.000 0.209 18 K C 2.142 178.670 176.600 -0.120 0.000 1.048 18 K CA 1.508 57.673 56.287 -0.203 0.000 0.927 18 K CB -0.114 32.345 32.500 -0.068 0.000 0.712 18 K HN 0.265 nan 8.250 nan 0.000 0.441 19 A N 1.462 124.212 122.820 -0.117 0.000 1.902 19 A HA -0.129 4.190 4.320 -0.003 0.000 0.217 19 A C 2.171 179.739 177.584 -0.028 0.000 1.181 19 A CA 1.345 53.352 52.037 -0.050 0.000 0.623 19 A CB -0.606 18.365 19.000 -0.048 0.000 0.818 19 A HN 0.340 nan 8.150 nan 0.000 0.443 20 L N -1.592 119.571 121.223 -0.101 0.000 2.017 20 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 20 L C 2.590 179.551 176.870 0.151 0.000 1.073 20 L CA 1.537 56.367 54.840 -0.017 0.000 0.745 20 L CB -0.639 41.361 42.059 -0.099 0.000 0.894 20 L HN 0.486 nan 8.230 nan 0.000 0.432 21 F N -0.323 119.643 119.950 0.026 0.000 2.161 21 F HA -0.296 4.229 4.527 -0.003 0.000 0.300 21 F C 2.801 178.620 175.800 0.033 0.000 1.089 21 F CA 0.897 58.911 58.000 0.022 0.000 1.282 21 F CB -0.205 38.803 39.000 0.014 0.000 1.010 21 F HN 0.228 nan 8.300 nan 0.000 0.485 22 Q N 0.813 120.742 119.800 0.214 0.000 2.224 22 Q HA -0.097 4.241 4.340 -0.003 0.000 0.203 22 Q C 1.867 177.940 176.000 0.122 0.000 0.970 22 Q CA 0.992 56.876 55.803 0.134 0.000 0.865 22 Q CB -0.036 28.754 28.738 0.086 0.000 0.922 22 Q HN 0.336 nan 8.270 nan 0.000 0.445 23 A N 0.155 123.058 122.820 0.138 0.000 2.278 23 A HA 0.037 4.355 4.320 -0.003 0.000 0.212 23 A C 0.049 177.780 177.584 0.245 0.000 1.213 23 A CA 0.538 52.666 52.037 0.152 0.000 0.840 23 A CB -0.070 19.011 19.000 0.134 0.000 0.866 23 A HN 0.579 nan 8.150 nan 0.000 0.489 24 E N -1.967 118.363 120.200 0.215 0.000 3.181 24 E HA -0.136 4.212 4.350 -0.003 0.000 0.293 24 E C -0.674 175.997 176.600 0.118 0.000 0.936 24 E CA 0.586 57.104 56.400 0.196 0.000 0.975 24 E CB -2.067 27.799 29.700 0.276 0.000 1.496 24 E HN 0.311 nan 8.360 nan 0.000 0.429 25 V N 1.053 121.062 119.914 0.158 0.000 2.288 25 V HA 0.222 4.340 4.120 -0.003 0.000 0.266 25 V C 0.923 177.118 176.094 0.169 0.000 1.048 25 V CA 0.015 62.359 62.300 0.074 0.000 0.842 25 V CB 1.138 33.039 31.823 0.130 0.000 1.064 25 V HN 0.163 nan 8.190 nan 0.000 0.472 26 R N 2.490 123.026 120.500 0.061 0.000 2.279 26 R HA 0.269 4.608 4.340 -0.003 0.000 0.195 26 R C 1.331 177.665 176.300 0.056 0.000 0.905 26 R CA 0.376 56.517 56.100 0.067 0.000 1.044 26 R CB 0.551 30.772 30.300 -0.131 0.000 1.056 26 R HN 0.711 nan 8.270 nan 0.000 0.535 27 G N 1.802 110.605 108.800 0.004 0.000 2.351 27 G HA2 0.489 4.447 3.960 -0.003 0.000 0.287 27 G HA3 0.489 4.447 3.960 -0.003 0.000 0.287 27 G C -0.672 174.252 174.900 0.039 0.000 1.159 27 G CA -0.092 45.011 45.100 0.005 0.000 0.929 27 G HN 0.109 nan 8.290 nan 0.000 0.435 28 L N -0.257 121.002 121.223 0.060 0.000 2.710 28 L HA 0.855 5.193 4.340 -0.003 0.000 0.260 28 L C -0.521 176.382 176.870 0.056 0.000 0.993 28 L CA -0.929 53.948 54.840 0.062 0.000 0.877 28 L CB 1.497 43.607 42.059 0.085 0.000 1.461 28 L HN 0.230 nan 8.230 nan 0.000 0.413 29 T N 2.337 116.918 114.554 0.045 0.000 2.886 29 T HA 0.874 5.222 4.350 -0.003 0.000 0.292 29 T C -0.980 173.741 174.700 0.036 0.000 1.012 29 T CA -0.444 61.679 62.100 0.039 0.000 0.982 29 T CB 1.629 70.515 68.868 0.031 0.000 1.018 29 T HN 0.923 nan 8.240 nan 0.000 0.451 30 L N 0.293 121.537 121.223 0.034 0.000 2.376 30 L HA 1.041 5.380 4.340 -0.003 0.000 0.258 30 L C -0.397 176.488 176.870 0.025 0.000 1.013 30 L CA -0.842 54.015 54.840 0.029 0.000 0.822 30 L CB 2.041 44.116 42.059 0.026 0.000 1.388 30 L HN 0.699 nan 8.230 nan 0.000 0.413 31 S N -0.345 115.369 115.700 0.023 0.000 2.596 31 S HA 0.824 5.292 4.470 -0.003 0.000 0.270 31 S C -0.883 173.729 174.600 0.021 0.000 1.155 31 S CA -1.038 57.174 58.200 0.021 0.000 0.827 31 S CB 1.691 64.902 63.200 0.019 0.000 1.130 31 S HN 0.709 nan 8.310 nan 0.000 0.467 32 R N 0.657 121.169 120.500 0.019 0.000 2.297 32 R HA 0.758 5.097 4.340 -0.003 0.000 0.308 32 R C 0.010 176.323 176.300 0.022 0.000 1.029 32 R CA -0.233 55.879 56.100 0.020 0.000 0.929 32 R CB 1.067 31.378 30.300 0.018 0.000 1.046 32 R HN 0.841 nan 8.270 nan 0.000 0.461 33 V N -0.697 119.233 119.914 0.027 0.000 3.156 33 V HA 0.641 4.759 4.120 -0.003 0.000 0.310 33 V C -0.908 175.207 176.094 0.034 0.000 1.234 33 V CA -1.030 61.288 62.300 0.029 0.000 1.065 33 V CB 2.345 34.188 31.823 0.033 0.000 1.088 33 V HN 0.619 nan 8.190 nan 0.000 0.451 34 Q N -0.275 119.546 119.800 0.034 0.000 2.394 34 Q HA 0.805 5.143 4.340 -0.003 0.000 0.273 34 Q C -0.414 175.617 176.000 0.051 0.000 1.089 34 Q CA -0.350 55.475 55.803 0.037 0.000 0.812 34 Q CB 2.494 31.243 28.738 0.019 0.000 1.353 34 Q HN 1.301 nan 8.270 nan 0.000 0.438 35 G N 0.427 109.267 108.800 0.066 0.000 2.684 35 G HA2 0.384 4.342 3.960 -0.003 0.000 0.290 35 G HA3 0.384 4.342 3.960 -0.003 0.000 0.290 35 G C -2.063 172.909 174.900 0.119 0.000 1.425 35 G CA -0.253 44.905 45.100 0.096 0.000 0.822 35 G HN 0.481 nan 8.290 nan 0.000 0.482 36 H N -0.571 118.531 119.070 0.054 0.000 2.600 36 H HA 0.668 5.223 4.556 -0.003 0.000 0.357 36 H C 0.414 175.790 175.328 0.080 0.000 1.106 36 H CA 0.211 56.295 56.048 0.060 0.000 1.193 36 H CB 1.740 31.513 29.762 0.018 0.000 1.594 36 H HN 0.818 nan 8.280 nan 0.000 0.526 56 H N 1.138 120.196 119.070 -0.019 0.000 2.637 56 H HA 0.381 4.936 4.556 -0.002 0.000 0.363 56 H C -0.920 174.405 175.328 -0.004 0.000 1.131 56 H CA -0.722 55.314 56.048 -0.021 0.000 1.183 56 H CB 2.494 32.231 29.762 -0.041 0.000 1.637 56 H HN 0.529 nan 8.280 nan 0.000 0.531 57 E N 2.425 122.696 120.200 0.120 0.000 2.384 57 E HA 0.147 4.495 4.350 -0.003 0.000 0.266 57 E C 0.015 176.653 176.600 0.063 0.000 1.012 57 E CA -0.007 56.434 56.400 0.068 0.000 0.901 57 E CB 0.804 30.532 29.700 0.048 0.000 0.967 57 E HN 0.290 nan 8.360 nan 0.000 0.435 58 K N 0.983 121.413 120.400 0.050 0.000 2.469 58 K HA 0.537 4.855 4.320 -0.003 0.000 0.268 58 K C -1.120 175.500 176.600 0.033 0.000 1.027 58 K CA -0.931 55.380 56.287 0.041 0.000 0.893 58 K CB 1.876 34.408 32.500 0.053 0.000 1.460 58 K HN 0.205 nan 8.250 nan 0.000 0.449 59 V N 1.282 121.213 119.914 0.028 0.000 2.540 59 V HA 0.458 4.576 4.120 -0.003 0.000 0.302 59 V C -0.244 175.868 176.094 0.031 0.000 1.035 59 V CA -0.895 61.420 62.300 0.024 0.000 0.873 59 V CB 1.857 33.688 31.823 0.013 0.000 0.992 59 V HN 0.579 nan 8.190 nan 0.000 0.428 60 R N 4.102 124.622 120.500 0.034 0.000 2.295 60 R HA 0.677 5.015 4.340 -0.003 0.000 0.324 60 R C -1.742 174.581 176.300 0.038 0.000 0.968 60 R CA -0.628 55.498 56.100 0.044 0.000 0.837 60 R CB 1.018 31.345 30.300 0.045 0.000 1.133 60 R HN 0.562 nan 8.270 nan 0.000 0.450 61 L N 3.153 124.401 121.223 0.042 0.000 2.317 61 L HA 0.438 4.776 4.340 -0.003 0.000 0.281 61 L C -0.232 176.667 176.870 0.048 0.000 1.024 61 L CA -0.177 54.685 54.840 0.037 0.000 0.810 61 L CB 1.744 43.818 42.059 0.025 0.000 1.240 61 L HN 0.630 nan 8.230 nan 0.000 0.427 62 E N 3.414 123.640 120.200 0.043 0.000 2.182 62 E HA 0.599 4.947 4.350 -0.003 0.000 0.258 62 E C -1.434 175.191 176.600 0.042 0.000 0.879 62 E CA -0.296 56.131 56.400 0.044 0.000 0.754 62 E CB 1.015 30.736 29.700 0.035 0.000 1.162 62 E HN 0.483 nan 8.360 nan 0.000 0.419 63 I N 3.446 124.043 120.570 0.045 0.000 2.439 63 I HA 0.390 4.559 4.170 -0.003 0.000 0.285 63 I C 0.341 176.480 176.117 0.036 0.000 1.021 63 I CA -0.935 60.389 61.300 0.040 0.000 1.091 63 I CB 2.045 40.073 38.000 0.046 0.000 1.242 63 I HN 0.528 nan 8.210 nan 0.000 0.439 64 G N 6.044 114.858 108.800 0.023 0.000 2.320 64 G HA2 0.582 4.540 3.960 -0.003 0.000 0.300 64 G HA3 0.582 4.540 3.960 -0.003 0.000 0.300 64 G C -0.396 174.506 174.900 0.004 0.000 1.126 64 G CA -0.327 44.783 45.100 0.018 0.000 0.896 64 G HN 0.521 nan 8.290 nan 0.000 0.436 65 V N 0.224 120.152 119.914 0.022 0.000 3.078 65 V HA 0.871 4.989 4.120 -0.003 0.000 0.311 65 V C 0.242 176.372 176.094 0.059 0.000 1.138 65 V CA -0.674 61.642 62.300 0.027 0.000 1.007 65 V CB 1.408 33.287 31.823 0.092 0.000 1.045 65 V HN 1.012 nan 8.190 nan 0.000 0.432 66 S N 1.112 116.863 115.700 0.084 0.000 2.600 66 S HA 0.301 4.770 4.470 -0.003 0.000 0.265 66 S C 0.851 175.541 174.600 0.151 0.000 1.325 66 S CA -0.010 58.257 58.200 0.111 0.000 1.002 66 S CB 0.899 64.183 63.200 0.140 0.000 0.921 66 S HN 0.851 nan 8.310 nan 0.000 0.554 67 E N 1.260 121.519 120.200 0.098 0.000 2.086 67 E HA -0.126 4.222 4.350 -0.003 0.000 0.200 67 E C -0.601 176.040 176.600 0.070 0.000 1.012 67 E CA 1.655 58.099 56.400 0.073 0.000 0.812 67 E CB -2.289 27.436 29.700 0.043 0.000 0.743 67 E HN 0.618 nan 8.360 nan 0.000 0.453 68 P HA -0.075 nan 4.420 nan 0.000 0.226 68 P C 0.872 178.091 177.300 -0.137 0.000 1.153 68 P CA 0.852 63.929 63.100 -0.040 0.000 0.777 68 P CB -0.134 31.528 31.700 -0.064 0.000 0.794 69 F N -2.004 117.951 119.950 0.009 0.000 2.765 69 F HA 0.008 4.533 4.527 -0.003 0.000 0.302 69 F C 2.021 177.829 175.800 0.013 0.000 1.111 69 F CA 0.201 58.208 58.000 0.013 0.000 1.359 69 F CB -0.551 38.459 39.000 0.017 0.000 1.097 69 F HN -0.294 nan 8.300 nan 0.000 0.577 70 V N 0.118 120.112 119.914 0.133 0.000 2.237 70 V HA -0.326 3.793 4.120 -0.003 0.000 0.245 70 V C 2.347 178.473 176.094 0.052 0.000 1.046 70 V CA 1.879 64.231 62.300 0.088 0.000 1.007 70 V CB -0.436 31.422 31.823 0.058 0.000 0.638 70 V HN 0.138 nan 8.190 nan 0.000 0.445 71 K N -0.055 120.355 120.400 0.016 0.000 2.026 71 K HA -0.105 4.213 4.320 -0.003 0.000 0.208 71 K C 0.041 176.641 176.600 -0.000 0.000 1.048 71 K CA 1.776 58.061 56.287 -0.003 0.000 0.929 71 K CB -1.876 30.609 32.500 -0.024 0.000 0.713 71 K HN 0.404 nan 8.250 nan 0.000 0.439 72 P HA -0.137 nan 4.420 nan 0.000 0.216 72 P C 0.955 178.290 177.300 0.058 0.000 1.150 72 P CA 1.511 64.613 63.100 0.002 0.000 0.843 72 P CB 0.016 31.688 31.700 -0.047 0.000 0.787 73 T N -1.088 113.524 114.554 0.097 0.000 2.737 73 T HA -0.081 4.267 4.350 -0.003 0.000 0.265 73 T C 1.835 176.563 174.700 0.045 0.000 1.038 73 T CA 1.120 63.275 62.100 0.092 0.000 1.144 73 T CB -0.982 67.954 68.868 0.113 0.000 0.866 73 T HN -0.124 nan 8.240 nan 0.000 0.434 74 V N 1.686 121.620 119.914 0.033 0.000 2.295 74 V HA -0.189 3.930 4.120 -0.003 0.000 0.246 74 V C 2.469 178.563 176.094 -0.001 0.000 1.049 74 V CA 1.758 64.064 62.300 0.010 0.000 1.024 74 V CB -0.597 31.228 31.823 0.003 0.000 0.648 74 V HN 0.559 nan 8.190 nan 0.000 0.447 75 E N 0.221 120.422 120.200 0.000 0.000 2.106 75 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 75 E C 2.336 178.932 176.600 -0.005 0.000 0.984 75 E CA 1.208 57.604 56.400 -0.007 0.000 0.806 75 E CB -0.361 29.334 29.700 -0.008 0.000 0.750 75 E HN 0.603 nan 8.360 nan 0.000 0.458 76 A N 1.298 124.121 122.820 0.004 0.000 1.908 76 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 76 A C 2.184 179.759 177.584 -0.016 0.000 1.181 76 A CA 1.288 53.324 52.037 -0.001 0.000 0.627 76 A CB -0.599 18.409 19.000 0.013 0.000 0.818 76 A HN 0.145 nan 8.150 nan 0.000 0.445 77 I N -0.556 120.005 120.570 -0.014 0.000 2.233 77 I HA -0.201 3.967 4.170 -0.003 0.000 0.243 77 I C 2.366 178.467 176.117 -0.026 0.000 1.093 77 I CA 0.829 62.115 61.300 -0.023 0.000 1.380 77 I CB -0.391 37.598 38.000 -0.017 0.000 1.067 77 I HN 0.270 nan 8.210 nan 0.000 0.413 78 L N 0.717 121.925 121.223 -0.025 0.000 2.012 78 L HA -0.255 4.083 4.340 -0.003 0.000 0.210 78 L C 2.577 179.431 176.870 -0.026 0.000 1.073 78 L CA 1.777 56.600 54.840 -0.029 0.000 0.748 78 L CB -0.596 41.446 42.059 -0.028 0.000 0.891 78 L HN 0.206 nan 8.230 nan 0.000 0.431 79 K N -0.185 120.201 120.400 -0.022 0.000 2.062 79 K HA -0.063 4.255 4.320 -0.003 0.000 0.205 79 K C 2.169 178.755 176.600 -0.023 0.000 1.051 79 K CA 1.301 57.575 56.287 -0.021 0.000 0.941 79 K CB -0.255 32.235 32.500 -0.017 0.000 0.719 79 K HN 0.262 nan 8.250 nan 0.000 0.440 80 A N 0.918 123.721 122.820 -0.027 0.000 2.016 80 A HA 0.089 4.407 4.320 -0.003 0.000 0.217 80 A C 2.149 179.713 177.584 -0.033 0.000 1.162 80 A CA 1.370 53.388 52.037 -0.032 0.000 0.662 80 A CB -0.306 18.669 19.000 -0.042 0.000 0.812 80 A HN 0.288 nan 8.150 nan 0.000 0.450 81 A N -0.828 121.972 122.820 -0.032 0.000 2.195 81 A HA 0.224 4.542 4.320 -0.003 0.000 0.210 81 A C 1.341 178.907 177.584 -0.030 0.000 1.165 81 A CA -0.044 51.974 52.037 -0.031 0.000 0.806 81 A CB -0.214 18.768 19.000 -0.031 0.000 0.847 81 A HN 0.441 nan 8.150 nan 0.000 0.482 82 R N 0.630 121.112 120.500 -0.029 0.000 2.491 82 R HA 0.239 4.578 4.340 -0.003 0.000 0.283 82 R C 0.991 177.275 176.300 -0.027 0.000 1.072 82 R CA 1.010 57.093 56.100 -0.028 0.000 1.048 82 R CB 0.490 30.774 30.300 -0.026 0.000 0.983 82 R HN 0.320 nan 8.270 nan 0.000 0.450 83 T N -0.187 114.350 114.554 -0.028 0.000 2.954 83 T HA 0.227 4.575 4.350 -0.003 0.000 0.252 83 T C 1.186 175.871 174.700 -0.026 0.000 0.983 83 T CA 0.440 62.524 62.100 -0.027 0.000 0.941 83 T CB 0.622 69.471 68.868 -0.031 0.000 1.141 83 T HN 0.765 nan 8.240 nan 0.000 0.500 84 G N 0.775 109.559 108.800 -0.027 0.000 2.175 84 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.244 84 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.244 84 G C -0.196 174.689 174.900 -0.026 0.000 0.982 84 G CA 0.167 45.252 45.100 -0.024 0.000 0.641 84 G HN 0.736 nan 8.290 nan 0.000 0.527 85 E N -0.291 119.890 120.200 -0.032 0.000 2.222 85 E HA 0.639 4.988 4.350 -0.003 0.000 0.267 85 E C 0.662 177.237 176.600 -0.041 0.000 0.963 85 E CA -0.600 55.778 56.400 -0.036 0.000 0.837 85 E CB 1.699 31.373 29.700 -0.043 0.000 1.183 85 E HN 0.283 nan 8.360 nan 0.000 0.403 86 V N 2.637 122.526 119.914 -0.042 0.000 2.617 86 V HA 0.304 4.422 4.120 -0.003 0.000 0.304 86 V C 1.340 177.396 176.094 -0.064 0.000 1.040 86 V CA 1.903 64.178 62.300 -0.042 0.000 1.149 86 V CB 0.449 32.251 31.823 -0.036 0.000 0.914 86 V HN 0.953 nan 8.190 nan 0.000 0.487 87 G N 3.664 112.435 108.800 -0.049 0.000 2.192 87 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.193 87 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.193 87 G C 0.385 175.261 174.900 -0.040 0.000 0.999 87 G CA 0.168 45.234 45.100 -0.057 0.000 0.659 87 G HN 0.678 nan 8.290 nan 0.000 0.503 88 D N 0.701 121.080 120.400 -0.035 0.000 2.178 88 D HA 0.355 4.993 4.640 -0.003 0.000 0.201 88 D C 1.781 178.068 176.300 -0.023 0.000 0.980 88 D CA 2.667 56.649 54.000 -0.031 0.000 0.842 88 D CB -0.025 40.756 40.800 -0.032 0.000 0.948 88 D HN 1.698 nan 8.370 nan 0.000 0.472 89 G N -0.818 107.971 108.800 -0.017 0.000 2.434 89 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.671 89 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.671 89 G C -1.041 173.830 174.900 -0.048 0.000 1.280 89 G CA -0.763 44.330 45.100 -0.011 0.000 0.975 89 G HN 0.111 nan 8.290 nan 0.000 0.510 90 K N -1.073 119.283 120.400 -0.072 0.000 2.509 90 K HA 0.715 5.034 4.320 -0.003 0.000 0.266 90 K C -0.987 175.458 176.600 -0.257 0.000 0.987 90 K CA -0.910 55.245 56.287 -0.218 0.000 0.868 90 K CB 2.485 34.768 32.500 -0.362 0.000 1.421 90 K HN 0.477 nan 8.250 nan 0.000 0.444 91 I N 2.170 122.517 120.570 -0.372 0.000 2.439 91 I HA 0.346 4.514 4.170 -0.003 0.000 0.285 91 I C -1.130 174.774 176.117 -0.355 0.000 1.021 91 I CA -0.662 60.497 61.300 -0.236 0.000 1.091 91 I CB 0.891 38.825 38.000 -0.110 0.000 1.242 91 I HN 0.339 nan 8.210 nan 0.000 0.439 92 F N 5.432 125.390 119.950 0.013 0.000 2.421 92 F HA 0.523 5.049 4.527 -0.001 0.000 0.337 92 F C 0.133 175.942 175.800 0.015 0.000 1.105 92 F CA -0.948 57.060 58.000 0.014 0.000 1.049 92 F CB 1.697 40.706 39.000 0.014 0.000 1.139 92 F HN 0.004 nan 8.300 nan 0.000 0.479 93 V N 5.271 125.292 119.914 0.177 0.000 2.334 93 V HA 0.402 4.521 4.120 -0.003 0.000 0.281 93 V C -0.208 175.951 176.094 0.108 0.000 1.016 93 V CA -0.664 61.703 62.300 0.112 0.000 0.832 93 V CB 1.140 33.003 31.823 0.067 0.000 0.999 93 V HN 0.544 nan 8.190 nan 0.000 0.439 94 L N 7.266 128.543 121.223 0.090 0.000 2.325 94 L HA 0.620 4.958 4.340 -0.003 0.000 0.278 94 L C -2.276 174.622 176.870 0.046 0.000 1.023 94 L CA -1.964 52.915 54.840 0.064 0.000 0.811 94 L CB 2.392 44.481 42.059 0.049 0.000 1.249 94 L HN 0.365 nan 8.230 nan 0.000 0.431 95 P HA 0.174 nan 4.420 nan 0.000 0.275 95 P C -0.979 176.336 177.300 0.024 0.000 1.228 95 P CA -0.250 62.867 63.100 0.029 0.000 0.786 95 P CB 1.853 33.567 31.700 0.024 0.000 0.927 96 V N 3.240 123.166 119.914 0.020 0.000 2.531 96 V HA 0.144 4.262 4.120 -0.003 0.000 0.301 96 V C 1.308 177.407 176.094 0.009 0.000 1.034 96 V CA -0.289 62.021 62.300 0.017 0.000 0.865 96 V CB 1.590 33.422 31.823 0.014 0.000 0.995 96 V HN 0.544 nan 8.190 nan 0.000 0.424 97 E N 2.750 122.958 120.200 0.012 0.000 2.076 97 E HA 0.081 4.429 4.350 -0.003 0.000 0.190 97 E C 0.004 176.595 176.600 -0.015 0.000 0.979 97 E CA 0.759 57.163 56.400 0.007 0.000 0.807 97 E CB 0.400 30.113 29.700 0.021 0.000 0.761 97 E HN 0.541 nan 8.360 nan 0.000 0.454 98 K N 0.194 120.584 120.400 -0.016 0.000 2.532 98 K HA 0.513 4.831 4.320 -0.003 0.000 0.265 98 K C -1.465 175.065 176.600 -0.117 0.000 0.948 98 K CA -0.556 55.667 56.287 -0.107 0.000 0.842 98 K CB 3.244 35.683 32.500 -0.102 0.000 1.392 98 K HN -0.203 nan 8.250 nan 0.000 0.436 99 V N 1.997 121.743 119.914 -0.280 0.000 2.760 99 V HA 0.474 4.593 4.120 -0.003 0.000 0.309 99 V C -1.639 174.240 176.094 -0.358 0.000 1.077 99 V CA -0.913 61.287 62.300 -0.166 0.000 0.910 99 V CB 1.450 33.222 31.823 -0.085 0.000 1.008 99 V HN 0.627 nan 8.190 nan 0.000 0.424 100 Y N 1.966 122.266 120.300 -0.001 0.000 2.462 100 Y HA 0.623 5.172 4.550 -0.002 0.000 0.346 100 Y C 0.226 176.123 175.900 -0.004 0.000 0.976 100 Y CA -0.819 57.280 58.100 -0.002 0.000 1.044 100 Y CB 1.861 40.320 38.460 -0.001 0.000 1.230 100 Y HN 0.513 nan 8.280 nan 0.000 0.455 101 R N 3.413 123.995 120.500 0.136 0.000 2.198 101 R HA 0.392 4.730 4.340 -0.003 0.000 0.339 101 R C 0.415 176.762 176.300 0.080 0.000 1.020 101 R CA -0.023 56.122 56.100 0.075 0.000 0.864 101 R CB 0.241 30.563 30.300 0.037 0.000 1.105 101 R HN 0.957 nan 8.270 nan 0.000 0.463 102 I N 3.506 124.111 120.570 0.059 0.000 2.286 102 I HA -0.295 3.873 4.170 -0.003 0.000 0.248 102 I C 2.494 178.626 176.117 0.025 0.000 1.115 102 I CA 1.156 62.479 61.300 0.038 0.000 1.392 102 I CB -0.259 37.755 38.000 0.023 0.000 1.065 102 I HN 0.691 nan 8.210 nan 0.000 0.418 103 R N 0.926 121.439 120.500 0.021 0.000 2.103 103 R HA -0.209 4.129 4.340 -0.003 0.000 0.242 103 R C 2.151 178.460 176.300 0.015 0.000 1.142 103 R CA 2.302 58.410 56.100 0.013 0.000 0.960 103 R CB -0.208 30.096 30.300 0.007 0.000 0.858 103 R HN 0.507 nan 8.270 nan 0.000 0.439 104 T N -4.666 109.902 114.554 0.023 0.000 3.022 104 T HA 0.239 4.587 4.350 -0.003 0.000 0.250 104 T C 1.257 175.977 174.700 0.035 0.000 1.060 104 T CA 0.411 62.526 62.100 0.024 0.000 1.013 104 T CB 0.804 69.686 68.868 0.023 0.000 0.982 104 T HN 0.405 nan 8.240 nan 0.000 0.508 105 G N 1.379 110.207 108.800 0.047 0.000 2.155 105 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.257 105 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.257 105 G C -0.266 174.698 174.900 0.106 0.000 0.983 105 G CA 0.291 45.425 45.100 0.057 0.000 0.676 105 G HN 0.669 nan 8.290 nan 0.000 0.528 106 E N 0.062 120.328 120.200 0.109 0.000 2.242 106 E HA 0.481 4.829 4.350 -0.003 0.000 0.275 106 E C 0.675 177.353 176.600 0.131 0.000 1.002 106 E CA -0.641 55.826 56.400 0.113 0.000 0.841 106 E CB 1.482 31.212 29.700 0.051 0.000 1.109 106 E HN 0.407 nan 8.360 nan 0.000 0.394 107 E N 1.325 121.570 120.200 0.075 0.000 4.068 107 E HA -0.020 4.328 4.350 -0.003 0.000 0.355 107 E C -0.509 175.972 176.600 -0.199 0.000 1.511 107 E CA 0.003 56.263 56.400 -0.234 0.000 1.957 107 E CB 0.630 30.162 29.700 -0.280 0.000 1.345 107 E HN 0.402 nan 8.360 nan 0.000 0.796 108 D N 0.000 120.244 120.400 -0.260 0.000 6.856 108 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 108 D CA 0.000 53.908 54.000 -0.153 0.000 0.868 108 D CB 0.000 40.708 40.800 -0.154 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683