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 1v9o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGXXX XXXXXXXXXX DATA SEQUENCE XXMELHEKVR 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 1.793 122.204 120.400 0.019 0.000 2.350 2 K HA 0.729 5.055 4.320 0.010 0.000 0.241 2 K C -1.699 174.922 176.600 0.035 0.000 0.994 2 K CA -0.778 55.525 56.287 0.025 0.000 0.839 2 K CB 2.100 34.617 32.500 0.027 0.000 1.244 2 K HN 0.649 nan 8.250 nan 0.000 0.443 3 L N 2.298 123.545 121.223 0.041 0.000 2.319 3 L HA 0.477 4.823 4.340 0.010 0.000 0.281 3 L C -0.922 175.986 176.870 0.064 0.000 1.005 3 L CA -0.332 54.537 54.840 0.048 0.000 0.828 3 L CB 0.697 42.781 42.059 0.042 0.000 1.227 3 L HN 0.511 nan 8.230 nan 0.000 0.415 4 I N 5.670 126.279 120.570 0.065 0.000 2.342 4 I HA 0.349 4.525 4.170 0.010 0.000 0.291 4 I C -0.604 175.569 176.117 0.093 0.000 1.010 4 I CA -0.655 60.692 61.300 0.078 0.000 1.308 4 I CB 1.454 39.491 38.000 0.061 0.000 1.400 4 I HN 0.253 nan 8.210 nan 0.000 0.488 5 V N 6.342 126.341 119.914 0.142 0.000 2.376 5 V HA 0.609 4.735 4.120 0.010 0.000 0.287 5 V C 0.106 176.321 176.094 0.201 0.000 1.015 5 V CA -0.463 61.938 62.300 0.167 0.000 0.834 5 V CB 1.355 33.289 31.823 0.185 0.000 1.001 5 V HN 0.829 nan 8.190 nan 0.000 0.428 6 A N 6.557 129.450 122.820 0.123 0.000 2.342 6 A HA 0.902 5.228 4.320 0.010 0.000 0.323 6 A C -0.828 176.807 177.584 0.085 0.000 1.125 6 A CA -0.537 51.548 52.037 0.081 0.000 0.785 6 A CB 1.011 20.034 19.000 0.038 0.000 1.221 6 A HN 0.589 nan 8.150 nan 0.000 0.463 7 I N 3.924 124.539 120.570 0.076 0.000 2.354 7 I HA 0.440 4.616 4.170 0.010 0.000 0.286 7 I C 0.127 176.263 176.117 0.033 0.000 1.007 7 I CA -0.403 60.940 61.300 0.072 0.000 1.167 7 I CB 0.671 38.736 38.000 0.109 0.000 1.320 7 I HN 0.534 nan 8.210 nan 0.000 0.458 8 V N 4.536 124.467 119.914 0.029 0.000 3.126 8 V HA 0.659 4.785 4.120 0.010 0.000 0.314 8 V C 0.123 176.226 176.094 0.016 0.000 1.138 8 V CA -1.280 61.029 62.300 0.014 0.000 1.034 8 V CB 2.040 33.870 31.823 0.012 0.000 1.075 8 V HN 0.654 nan 8.190 nan 0.000 0.442 9 R N 1.980 122.485 120.500 0.008 0.000 2.543 9 R HA 0.286 4.632 4.340 0.010 0.000 0.277 9 R C -1.848 174.462 176.300 0.016 0.000 1.074 9 R CA -1.017 55.090 56.100 0.011 0.000 1.076 9 R CB 0.599 30.900 30.300 0.001 0.000 0.993 9 R HN 0.574 nan 8.270 nan 0.000 0.459 10 P HA -0.239 nan 4.420 nan 0.000 0.216 10 P C 0.630 177.938 177.300 0.014 0.000 1.150 10 P CA 1.317 64.429 63.100 0.020 0.000 0.837 10 P CB 0.110 31.825 31.700 0.024 0.000 0.786 11 E N -0.394 119.814 120.200 0.012 0.000 2.409 11 E HA -0.152 4.204 4.350 0.010 0.000 0.198 11 E C 1.276 177.879 176.600 0.006 0.000 1.024 11 E CA 0.848 57.253 56.400 0.008 0.000 0.861 11 E CB -0.475 29.229 29.700 0.008 0.000 0.788 11 E HN 0.133 nan 8.360 nan 0.000 0.521 12 K N 0.308 120.712 120.400 0.006 0.000 2.353 12 K HA 0.101 4.427 4.320 0.010 0.000 0.195 12 K C 1.720 178.324 176.600 0.007 0.000 1.031 12 K CA -0.101 56.189 56.287 0.005 0.000 1.079 12 K CB 0.191 32.693 32.500 0.003 0.000 0.857 12 K HN 0.150 nan 8.250 nan 0.000 0.535 13 L N 2.242 123.470 121.223 0.009 0.000 2.013 13 L HA -0.199 4.147 4.340 0.010 0.000 0.212 13 L C 1.478 178.353 176.870 0.008 0.000 1.073 13 L CA 1.882 56.728 54.840 0.011 0.000 0.753 13 L CB -0.622 41.444 42.059 0.011 0.000 0.890 13 L HN 0.129 nan 8.230 nan 0.000 0.432 14 N N -0.217 118.485 118.700 0.002 0.000 2.104 14 N HA -0.245 4.501 4.740 0.010 0.000 0.190 14 N C 1.835 177.345 175.510 0.002 0.000 1.024 14 N CA 1.602 54.650 53.050 -0.004 0.000 0.853 14 N CB -0.217 38.264 38.487 -0.009 0.000 1.008 14 N HN 0.595 nan 8.380 nan 0.000 0.424 15 E N 0.695 120.898 120.200 0.005 0.000 2.077 15 E HA -0.096 4.260 4.350 0.010 0.000 0.193 15 E C 1.812 178.423 176.600 0.018 0.000 0.989 15 E CA 0.695 57.101 56.400 0.010 0.000 0.800 15 E CB 0.197 29.901 29.700 0.008 0.000 0.746 15 E HN 0.002 nan 8.360 nan 0.000 0.452 16 V N 1.231 121.155 119.914 0.017 0.000 2.295 16 V HA -0.264 3.862 4.120 0.010 0.000 0.246 16 V C 2.433 178.549 176.094 0.036 0.000 1.049 16 V CA 1.527 63.841 62.300 0.024 0.000 1.024 16 V CB -0.415 31.420 31.823 0.020 0.000 0.648 16 V HN 0.357 nan 8.190 nan 0.000 0.447 17 L N -0.068 121.175 121.223 0.032 0.000 2.083 17 L HA -0.213 4.134 4.340 0.010 0.000 0.209 17 L C 2.596 179.509 176.870 0.072 0.000 1.083 17 L CA 1.898 56.765 54.840 0.044 0.000 0.752 17 L CB -0.637 41.433 42.059 0.018 0.000 0.899 17 L HN 0.351 nan 8.230 nan 0.000 0.433 18 K N 0.606 121.036 120.400 0.051 0.000 2.057 18 K HA -0.171 4.155 4.320 0.010 0.000 0.206 18 K C 2.136 178.813 176.600 0.130 0.000 1.050 18 K CA 1.312 57.646 56.287 0.079 0.000 0.935 18 K CB -0.040 32.482 32.500 0.037 0.000 0.715 18 K HN 0.246 nan 8.250 nan 0.000 0.439 19 A N 1.491 124.359 122.820 0.080 0.000 1.933 19 A HA -0.093 4.233 4.320 0.010 0.000 0.218 19 A C 2.139 179.763 177.584 0.067 0.000 1.175 19 A CA 1.148 53.224 52.037 0.064 0.000 0.628 19 A CB -0.514 18.509 19.000 0.038 0.000 0.814 19 A HN 0.315 nan 8.150 nan 0.000 0.444 20 L N -2.134 119.135 121.223 0.078 0.000 2.056 20 L HA -0.129 4.217 4.340 0.010 0.000 0.207 20 L C 2.480 179.397 176.870 0.078 0.000 1.078 20 L CA 1.602 56.480 54.840 0.064 0.000 0.749 20 L CB -0.570 41.529 42.059 0.067 0.000 0.901 20 L HN 0.528 nan 8.230 nan 0.000 0.433 21 F N 0.874 120.815 119.950 -0.015 0.000 2.126 21 F HA -0.269 4.259 4.527 0.001 0.000 0.299 21 F C 2.580 178.366 175.800 -0.023 0.000 1.096 21 F CA 1.629 59.618 58.000 -0.019 0.000 1.255 21 F CB -0.098 38.894 39.000 -0.013 0.000 0.997 21 F HN 0.055 nan 8.300 nan 0.000 0.479 22 Q N -0.213 119.610 119.800 0.039 0.000 2.297 22 Q HA -0.022 4.324 4.340 0.010 0.000 0.204 22 Q C 1.907 177.838 176.000 -0.116 0.000 0.962 22 Q CA 0.903 56.668 55.803 -0.063 0.000 0.879 22 Q CB -0.223 28.544 28.738 0.049 0.000 0.947 22 Q HN 0.498 nan 8.270 nan 0.000 0.462 23 A N 0.421 123.189 122.820 -0.086 0.000 2.278 23 A HA 0.007 4.333 4.320 0.010 0.000 0.212 23 A C 0.000 177.494 177.584 -0.150 0.000 1.213 23 A CA 0.105 52.090 52.037 -0.088 0.000 0.840 23 A CB 0.284 19.261 19.000 -0.038 0.000 0.866 23 A HN 0.214 nan 8.150 nan 0.000 0.489 24 E N -1.962 118.108 120.200 -0.217 0.000 3.413 24 E HA -0.134 4.222 4.350 0.010 0.000 0.300 24 E C -0.384 176.100 176.600 -0.193 0.000 0.891 24 E CA 0.948 57.195 56.400 -0.255 0.000 1.050 24 E CB -2.567 26.976 29.700 -0.262 0.000 1.534 24 E HN 0.340 nan 8.360 nan 0.000 0.436 25 V N 2.061 121.902 119.914 -0.122 0.000 2.348 25 V HA 0.235 4.361 4.120 0.010 0.000 0.270 25 V C 1.472 177.559 176.094 -0.011 0.000 1.037 25 V CA -0.160 62.104 62.300 -0.059 0.000 0.872 25 V CB 1.515 33.328 31.823 -0.017 0.000 1.002 25 V HN 0.070 nan 8.190 nan 0.000 0.464 26 R N 3.176 123.671 120.500 -0.008 0.000 2.191 26 R HA 0.216 4.562 4.340 0.010 0.000 0.196 26 R C 1.171 177.495 176.300 0.040 0.000 0.991 26 R CA 0.515 56.638 56.100 0.038 0.000 1.075 26 R CB 0.402 30.716 30.300 0.024 0.000 1.040 26 R HN 0.688 nan 8.270 nan 0.000 0.526 27 G N 2.898 111.712 108.800 0.023 0.000 2.351 27 G HA2 0.476 4.442 3.960 0.010 0.000 0.287 27 G HA3 0.476 4.442 3.960 0.010 0.000 0.287 27 G C -0.367 174.552 174.900 0.032 0.000 1.159 27 G CA -0.062 45.054 45.100 0.027 0.000 0.929 27 G HN 0.107 nan 8.290 nan 0.000 0.435 28 L N -0.197 121.047 121.223 0.034 0.000 2.869 28 L HA 0.872 5.218 4.340 0.010 0.000 0.265 28 L C -0.514 176.375 176.870 0.033 0.000 1.011 28 L CA -0.924 53.937 54.840 0.035 0.000 0.913 28 L CB 1.381 43.463 42.059 0.039 0.000 1.490 28 L HN 0.268 nan 8.230 nan 0.000 0.410 29 T N 1.851 116.425 114.554 0.033 0.000 2.900 29 T HA 0.924 5.280 4.350 0.010 0.000 0.295 29 T C -1.168 173.550 174.700 0.030 0.000 1.044 29 T CA -0.391 61.726 62.100 0.029 0.000 0.995 29 T CB 1.785 70.670 68.868 0.029 0.000 1.072 29 T HN 1.033 nan 8.240 nan 0.000 0.473 30 L N -0.304 120.935 121.223 0.027 0.000 2.568 30 L HA 1.026 5.372 4.340 0.010 0.000 0.257 30 L C -0.646 176.238 176.870 0.024 0.000 1.024 30 L CA -0.889 53.968 54.840 0.028 0.000 0.854 30 L CB 1.693 43.768 42.059 0.027 0.000 1.460 30 L HN 0.766 nan 8.230 nan 0.000 0.409 31 S N -1.109 114.606 115.700 0.026 0.000 2.595 31 S HA 0.770 5.246 4.470 0.010 0.000 0.270 31 S C -1.138 173.477 174.600 0.025 0.000 1.145 31 S CA -1.259 56.955 58.200 0.023 0.000 0.825 31 S CB 1.340 64.553 63.200 0.021 0.000 1.107 31 S HN 0.824 nan 8.310 nan 0.000 0.461 32 R N 0.406 120.919 120.500 0.023 0.000 2.410 32 R HA 0.781 5.127 4.340 0.010 0.000 0.288 32 R C 0.029 176.346 176.300 0.028 0.000 1.051 32 R CA -0.400 55.716 56.100 0.026 0.000 1.021 32 R CB 1.295 31.608 30.300 0.021 0.000 1.032 32 R HN 0.794 nan 8.270 nan 0.000 0.481 33 V N -1.199 118.736 119.914 0.035 0.000 3.182 33 V HA 0.527 4.653 4.120 0.010 0.000 0.308 33 V C -1.007 175.115 176.094 0.048 0.000 1.240 33 V CA -1.178 61.146 62.300 0.039 0.000 1.063 33 V CB 2.253 34.102 31.823 0.044 0.000 1.076 33 V HN 0.671 nan 8.190 nan 0.000 0.446 34 Q N -0.118 119.713 119.800 0.051 0.000 2.345 34 Q HA 0.820 5.166 4.340 0.010 0.000 0.268 34 Q C -0.296 175.757 176.000 0.088 0.000 1.054 34 Q CA -0.320 55.523 55.803 0.066 0.000 0.835 34 Q CB 2.407 31.174 28.738 0.047 0.000 1.339 34 Q HN 1.282 nan 8.270 nan 0.000 0.447 35 G N 0.236 109.114 108.800 0.129 0.000 2.684 35 G HA2 0.460 4.426 3.960 0.010 0.000 0.290 35 G HA3 0.460 4.426 3.960 0.010 0.000 0.290 35 G C -2.201 172.845 174.900 0.243 0.000 1.425 35 G CA -0.362 44.829 45.100 0.152 0.000 0.822 35 G HN 0.550 nan 8.290 nan 0.000 0.482 36 H N -1.308 117.825 119.070 0.105 0.000 2.637 36 H HA 0.685 5.247 4.556 0.010 0.000 0.363 36 H C 0.583 175.949 175.328 0.063 0.000 1.131 36 H CA 0.442 56.558 56.048 0.113 0.000 1.183 36 H CB 1.753 31.568 29.762 0.089 0.000 1.637 36 H HN 0.801 nan 8.280 nan 0.000 0.531 54 E N 3.891 124.078 120.200 -0.022 0.000 2.161 54 E HA 0.259 4.615 4.350 0.010 0.000 0.263 54 E C -0.925 175.710 176.600 0.059 0.000 1.185 54 E CA 0.231 56.637 56.400 0.010 0.000 0.938 54 E CB 0.028 29.799 29.700 0.117 0.000 1.023 54 E HN 0.551 nan 8.360 nan 0.000 0.433 55 L N 3.660 124.840 121.223 -0.072 0.000 2.334 55 L HA 0.415 4.761 4.340 0.010 0.000 0.275 55 L C -0.240 176.514 176.870 -0.193 0.000 1.036 55 L CA -0.976 53.870 54.840 0.009 0.000 0.807 55 L CB 1.004 43.073 42.059 0.016 0.000 1.231 55 L HN 0.561 nan 8.230 nan 0.000 0.438 56 H N -0.108 119.002 119.070 0.068 0.000 2.572 56 H HA 0.339 4.900 4.556 0.010 0.000 0.359 56 H C -0.838 174.511 175.328 0.035 0.000 1.134 56 H CA -0.812 55.262 56.048 0.043 0.000 1.187 56 H CB 1.639 31.420 29.762 0.033 0.000 1.597 56 H HN 0.375 nan 8.280 nan 0.000 0.524 57 E N 2.306 122.582 120.200 0.127 0.000 2.360 57 E HA 0.210 4.566 4.350 0.010 0.000 0.269 57 E C -0.429 176.221 176.600 0.084 0.000 1.022 57 E CA -0.080 56.369 56.400 0.082 0.000 0.887 57 E CB 0.345 30.076 29.700 0.053 0.000 0.990 57 E HN 0.340 nan 8.360 nan 0.000 0.426 58 K N 1.323 121.763 120.400 0.066 0.000 2.430 58 K HA 0.582 4.908 4.320 0.010 0.000 0.268 58 K C -1.299 175.328 176.600 0.045 0.000 1.043 58 K CA -0.943 55.377 56.287 0.055 0.000 0.899 58 K CB 1.649 34.186 32.500 0.060 0.000 1.472 58 K HN 0.247 nan 8.250 nan 0.000 0.451 59 V N 1.218 121.156 119.914 0.040 0.000 2.588 59 V HA 0.457 4.584 4.120 0.010 0.000 0.304 59 V C -0.324 175.796 176.094 0.043 0.000 1.042 59 V CA -0.916 61.406 62.300 0.037 0.000 0.877 59 V CB 1.965 33.806 31.823 0.029 0.000 0.996 59 V HN 0.586 nan 8.190 nan 0.000 0.425 60 R N 4.103 124.630 120.500 0.045 0.000 2.294 60 R HA 0.722 5.068 4.340 0.010 0.000 0.319 60 R C -1.764 174.565 176.300 0.048 0.000 0.984 60 R CA -0.576 55.556 56.100 0.054 0.000 0.861 60 R CB 1.063 31.396 30.300 0.054 0.000 1.104 60 R HN 0.590 nan 8.270 nan 0.000 0.451 61 L N 2.958 124.213 121.223 0.053 0.000 2.334 61 L HA 0.456 4.802 4.340 0.010 0.000 0.276 61 L C -0.331 176.572 176.870 0.055 0.000 1.014 61 L CA -0.299 54.569 54.840 0.048 0.000 0.815 61 L CB 1.898 43.983 42.059 0.043 0.000 1.268 61 L HN 0.637 nan 8.230 nan 0.000 0.428 62 E N 3.338 123.567 120.200 0.048 0.000 2.216 62 E HA 0.602 4.958 4.350 0.010 0.000 0.260 62 E C -1.494 175.133 176.600 0.045 0.000 0.880 62 E CA -0.337 56.093 56.400 0.049 0.000 0.765 62 E CB 1.167 30.892 29.700 0.042 0.000 1.174 62 E HN 0.476 nan 8.360 nan 0.000 0.417 63 I N 3.302 123.901 120.570 0.048 0.000 2.439 63 I HA 0.375 4.551 4.170 0.010 0.000 0.285 63 I C 0.351 176.496 176.117 0.046 0.000 1.021 63 I CA -0.964 60.363 61.300 0.045 0.000 1.091 63 I CB 2.073 40.100 38.000 0.044 0.000 1.242 63 I HN 0.544 nan 8.210 nan 0.000 0.439 64 G N 5.868 114.693 108.800 0.041 0.000 2.333 64 G HA2 0.561 4.527 3.960 0.010 0.000 0.290 64 G HA3 0.561 4.527 3.960 0.010 0.000 0.290 64 G C -0.647 174.281 174.900 0.046 0.000 1.150 64 G CA -0.164 44.960 45.100 0.041 0.000 0.895 64 G HN 0.352 nan 8.290 nan 0.000 0.444 65 V N 1.382 121.328 119.914 0.055 0.000 2.888 65 V HA 0.457 4.583 4.120 0.010 0.000 0.309 65 V C 0.238 176.381 176.094 0.081 0.000 1.114 65 V CA -1.001 61.347 62.300 0.080 0.000 0.940 65 V CB 1.988 33.868 31.823 0.095 0.000 1.021 65 V HN 0.791 nan 8.190 nan 0.000 0.426 66 S N 1.485 117.255 115.700 0.117 0.000 2.548 66 S HA 0.175 4.651 4.470 0.010 0.000 0.277 66 S C 1.147 175.759 174.600 0.019 0.000 1.315 66 S CA 0.033 58.278 58.200 0.074 0.000 1.050 66 S CB 0.989 64.251 63.200 0.103 0.000 0.918 66 S HN 0.911 nan 8.310 nan 0.000 0.497 67 E N 4.676 124.855 120.200 -0.035 0.000 2.246 67 E HA -0.211 4.146 4.350 0.010 0.000 0.232 67 E C -1.145 175.355 176.600 -0.167 0.000 1.087 67 E CA 2.938 59.291 56.400 -0.078 0.000 0.964 67 E CB -1.117 28.535 29.700 -0.080 0.000 0.827 67 E HN 0.624 nan 8.360 nan 0.000 0.476 68 P HA -0.140 nan 4.420 nan 0.000 0.217 68 P C 0.543 177.458 177.300 -0.642 0.000 1.148 68 P CA 1.438 64.174 63.100 -0.606 0.000 0.828 68 P CB -0.066 31.037 31.700 -0.994 0.000 0.783 69 F N -2.846 117.098 119.950 -0.010 0.000 2.641 69 F HA 0.091 4.626 4.527 0.014 0.000 0.302 69 F C 1.859 177.654 175.800 -0.007 0.000 1.098 69 F CA -0.338 57.656 58.000 -0.010 0.000 1.318 69 F CB -0.418 38.575 39.000 -0.013 0.000 1.035 69 F HN -0.310 nan 8.300 nan 0.000 0.551 70 V N 0.771 120.736 119.914 0.086 0.000 2.261 70 V HA -0.321 3.805 4.120 0.010 0.000 0.246 70 V C 2.641 178.766 176.094 0.053 0.000 1.047 70 V CA 2.088 64.425 62.300 0.062 0.000 1.015 70 V CB -0.454 31.384 31.823 0.026 0.000 0.642 70 V HN 0.342 nan 8.190 nan 0.000 0.446 71 K N 0.434 120.853 120.400 0.032 0.000 2.020 71 K HA -0.223 4.103 4.320 0.010 0.000 0.212 71 K C -0.091 176.533 176.600 0.041 0.000 1.050 71 K CA 2.352 58.654 56.287 0.025 0.000 0.929 71 K CB -1.271 31.234 32.500 0.008 0.000 0.714 71 K HN 0.390 nan 8.250 nan 0.000 0.443 72 P HA -0.096 nan 4.420 nan 0.000 0.216 72 P C 0.898 178.232 177.300 0.056 0.000 1.150 72 P CA 1.570 64.714 63.100 0.073 0.000 0.837 72 P CB -0.031 31.746 31.700 0.129 0.000 0.786 73 T N -0.932 113.664 114.554 0.069 0.000 2.737 73 T HA -0.078 4.278 4.350 0.010 0.000 0.265 73 T C 1.869 176.589 174.700 0.033 0.000 1.038 73 T CA 1.067 63.197 62.100 0.049 0.000 1.144 73 T CB -1.050 67.854 68.868 0.061 0.000 0.866 73 T HN -0.120 nan 8.240 nan 0.000 0.434 74 V N 1.737 121.669 119.914 0.031 0.000 2.332 74 V HA -0.198 3.928 4.120 0.010 0.000 0.248 74 V C 2.504 178.603 176.094 0.007 0.000 1.055 74 V CA 1.738 64.047 62.300 0.014 0.000 1.038 74 V CB -0.613 31.214 31.823 0.007 0.000 0.651 74 V HN 0.558 nan 8.190 nan 0.000 0.450 75 E N 0.170 120.377 120.200 0.011 0.000 2.110 75 E HA -0.206 4.150 4.350 0.010 0.000 0.193 75 E C 2.313 178.917 176.600 0.007 0.000 0.988 75 E CA 1.295 57.699 56.400 0.007 0.000 0.804 75 E CB -0.343 29.364 29.700 0.011 0.000 0.745 75 E HN 0.619 nan 8.360 nan 0.000 0.458 76 A N 1.074 123.902 122.820 0.013 0.000 1.933 76 A HA -0.166 4.160 4.320 0.010 0.000 0.218 76 A C 2.155 179.746 177.584 0.013 0.000 1.175 76 A CA 1.077 53.122 52.037 0.014 0.000 0.628 76 A CB -0.502 18.508 19.000 0.017 0.000 0.814 76 A HN 0.133 nan 8.150 nan 0.000 0.444 77 I N -0.463 120.113 120.570 0.011 0.000 2.202 77 I HA -0.224 3.952 4.170 0.010 0.000 0.242 77 I C 2.374 178.490 176.117 -0.002 0.000 1.091 77 I CA 0.897 62.201 61.300 0.008 0.000 1.368 77 I CB -0.383 37.622 38.000 0.008 0.000 1.058 77 I HN 0.276 nan 8.210 nan 0.000 0.410 78 L N 0.692 121.910 121.223 -0.008 0.000 1.990 78 L HA -0.274 4.072 4.340 0.010 0.000 0.213 78 L C 2.642 179.505 176.870 -0.011 0.000 1.072 78 L CA 1.770 56.600 54.840 -0.016 0.000 0.755 78 L CB -0.647 41.400 42.059 -0.020 0.000 0.889 78 L HN 0.220 nan 8.230 nan 0.000 0.432 79 K N -0.194 120.203 120.400 -0.005 0.000 2.057 79 K HA -0.122 4.204 4.320 0.010 0.000 0.207 79 K C 2.178 178.778 176.600 -0.001 0.000 1.049 79 K CA 1.406 57.691 56.287 -0.003 0.000 0.931 79 K CB -0.276 32.224 32.500 0.001 0.000 0.714 79 K HN 0.294 nan 8.250 nan 0.000 0.440 80 A N 1.237 124.059 122.820 0.003 0.000 1.968 80 A HA 0.027 4.353 4.320 0.010 0.000 0.217 80 A C 2.208 179.794 177.584 0.002 0.000 1.169 80 A CA 1.490 53.531 52.037 0.006 0.000 0.638 80 A CB -0.334 18.673 19.000 0.013 0.000 0.812 80 A HN 0.312 nan 8.150 nan 0.000 0.446 81 A N -1.202 121.617 122.820 -0.002 0.000 2.178 81 A HA 0.186 4.512 4.320 0.010 0.000 0.211 81 A C 1.403 178.980 177.584 -0.012 0.000 1.157 81 A CA -0.201 51.833 52.037 -0.006 0.000 0.780 81 A CB -0.135 18.861 19.000 -0.008 0.000 0.828 81 A HN 0.341 nan 8.150 nan 0.000 0.476 82 R N 0.415 120.907 120.500 -0.013 0.000 2.543 82 R HA 0.237 4.583 4.340 0.010 0.000 0.277 82 R C 0.932 177.223 176.300 -0.015 0.000 1.074 82 R CA 1.055 57.145 56.100 -0.017 0.000 1.076 82 R CB 0.625 30.915 30.300 -0.017 0.000 0.993 82 R HN 0.431 nan 8.270 nan 0.000 0.459 83 T N -1.442 113.101 114.554 -0.018 0.000 2.966 83 T HA 0.179 4.535 4.350 0.010 0.000 0.254 83 T C 1.135 175.824 174.700 -0.018 0.000 0.961 83 T CA 0.528 62.618 62.100 -0.016 0.000 0.915 83 T CB 0.637 69.495 68.868 -0.017 0.000 1.186 83 T HN 0.722 nan 8.240 nan 0.000 0.505 84 G N 1.426 110.213 108.800 -0.022 0.000 2.195 84 G HA2 -0.197 3.769 3.960 0.010 0.000 0.246 84 G HA3 -0.197 3.769 3.960 0.010 0.000 0.246 84 G C -0.222 174.663 174.900 -0.026 0.000 0.984 84 G CA 0.148 45.234 45.100 -0.022 0.000 0.633 84 G HN 0.692 nan 8.290 nan 0.000 0.525 85 E N 0.012 120.194 120.200 -0.029 0.000 2.248 85 E HA 0.539 4.895 4.350 0.010 0.000 0.272 85 E C 0.347 176.919 176.600 -0.047 0.000 1.008 85 E CA -0.951 55.428 56.400 -0.034 0.000 0.856 85 E CB 2.403 32.084 29.700 -0.031 0.000 1.120 85 E HN 0.060 nan 8.360 nan 0.000 0.397 86 V N 1.782 121.664 119.914 -0.053 0.000 2.617 86 V HA 0.149 4.275 4.120 0.010 0.000 0.304 86 V C 1.261 177.298 176.094 -0.095 0.000 1.040 86 V CA 2.067 64.325 62.300 -0.071 0.000 1.149 86 V CB 0.506 32.285 31.823 -0.072 0.000 0.914 86 V HN 1.088 nan 8.190 nan 0.000 0.487 87 G N 3.736 112.473 108.800 -0.106 0.000 2.192 87 G HA2 -0.168 3.798 3.960 0.010 0.000 0.193 87 G HA3 -0.168 3.798 3.960 0.010 0.000 0.193 87 G C 0.430 175.279 174.900 -0.085 0.000 0.999 87 G CA 0.192 45.215 45.100 -0.129 0.000 0.659 87 G HN 0.676 nan 8.290 nan 0.000 0.503 88 D N 0.796 121.157 120.400 -0.066 0.000 2.218 88 D HA 0.354 5.000 4.640 0.010 0.000 0.204 88 D C 1.826 178.099 176.300 -0.045 0.000 0.976 88 D CA 2.615 56.586 54.000 -0.049 0.000 0.853 88 D CB -0.047 40.727 40.800 -0.045 0.000 0.939 88 D HN 1.665 nan 8.370 nan 0.000 0.481 89 G N -0.559 108.209 108.800 -0.053 0.000 2.526 89 G HA2 -0.125 3.841 3.960 0.010 0.000 0.250 89 G HA3 -0.125 3.841 3.960 0.010 0.000 0.250 89 G C -0.875 173.975 174.900 -0.083 0.000 1.289 89 G CA -0.592 44.481 45.100 -0.045 0.000 0.947 89 G HN 0.181 nan 8.290 nan 0.000 0.517 90 K N -1.131 119.200 120.400 -0.115 0.000 2.509 90 K HA 0.720 5.046 4.320 0.010 0.000 0.266 90 K C -0.964 175.442 176.600 -0.324 0.000 0.987 90 K CA -0.907 55.216 56.287 -0.272 0.000 0.868 90 K CB 2.439 34.667 32.500 -0.452 0.000 1.421 90 K HN 0.492 nan 8.250 nan 0.000 0.444 91 I N 2.026 122.344 120.570 -0.421 0.000 2.447 91 I HA 0.372 4.548 4.170 0.010 0.000 0.287 91 I C -1.132 174.737 176.117 -0.412 0.000 1.023 91 I CA -0.702 60.430 61.300 -0.280 0.000 1.083 91 I CB 0.973 38.898 38.000 -0.124 0.000 1.245 91 I HN 0.355 nan 8.210 nan 0.000 0.434 92 F N 5.268 125.223 119.950 0.009 0.000 2.450 92 F HA 0.543 5.076 4.527 0.009 0.000 0.332 92 F C 0.072 175.879 175.800 0.011 0.000 1.093 92 F CA -0.952 57.054 58.000 0.009 0.000 1.003 92 F CB 1.812 40.818 39.000 0.010 0.000 1.151 92 F HN -0.011 nan 8.300 nan 0.000 0.474 93 V N 5.045 125.065 119.914 0.176 0.000 2.350 93 V HA 0.390 4.516 4.120 0.010 0.000 0.285 93 V C -0.267 175.887 176.094 0.100 0.000 1.014 93 V CA -0.667 61.697 62.300 0.106 0.000 0.831 93 V CB 1.158 33.017 31.823 0.059 0.000 1.000 93 V HN 0.539 nan 8.190 nan 0.000 0.433 94 L N 7.186 128.460 121.223 0.084 0.000 2.334 94 L HA 0.628 4.974 4.340 0.010 0.000 0.275 94 L C -2.212 174.681 176.870 0.038 0.000 1.036 94 L CA -1.913 52.961 54.840 0.057 0.000 0.807 94 L CB 2.069 44.154 42.059 0.043 0.000 1.231 94 L HN 0.361 nan 8.230 nan 0.000 0.438 95 P HA 0.197 nan 4.420 nan 0.000 0.277 95 P C -1.010 176.299 177.300 0.015 0.000 1.240 95 P CA -0.303 62.808 63.100 0.018 0.000 0.798 95 P CB 1.868 33.576 31.700 0.014 0.000 0.979 96 V N 2.573 122.493 119.914 0.010 0.000 2.483 96 V HA 0.140 4.266 4.120 0.010 0.000 0.297 96 V C 1.620 177.713 176.094 -0.002 0.000 1.027 96 V CA -0.272 62.032 62.300 0.008 0.000 0.855 96 V CB 1.396 33.224 31.823 0.007 0.000 0.995 96 V HN 0.682 nan 8.190 nan 0.000 0.424 97 E N 3.885 124.087 120.200 0.004 0.000 2.046 97 E HA 0.014 4.370 4.350 0.010 0.000 0.190 97 E C 0.318 176.905 176.600 -0.022 0.000 0.982 97 E CA 0.996 57.396 56.400 -0.001 0.000 0.800 97 E CB 0.414 30.123 29.700 0.015 0.000 0.756 97 E HN 0.621 nan 8.360 nan 0.000 0.449 98 K N -0.293 120.092 120.400 -0.025 0.000 2.532 98 K HA 0.434 4.760 4.320 0.010 0.000 0.265 98 K C -1.841 174.678 176.600 -0.135 0.000 0.948 98 K CA -0.611 55.605 56.287 -0.118 0.000 0.842 98 K CB 3.031 35.466 32.500 -0.109 0.000 1.392 98 K HN -0.039 nan 8.250 nan 0.000 0.436 99 V N 2.665 122.390 119.914 -0.315 0.000 2.888 99 V HA 0.617 4.743 4.120 0.010 0.000 0.309 99 V C -2.105 173.756 176.094 -0.388 0.000 1.114 99 V CA -0.441 61.746 62.300 -0.188 0.000 0.940 99 V CB 1.433 33.209 31.823 -0.078 0.000 1.021 99 V HN 0.690 nan 8.190 nan 0.000 0.426 100 Y N 4.293 124.601 120.300 0.012 0.000 2.462 100 Y HA 0.667 5.221 4.550 0.007 0.000 0.346 100 Y C 0.342 176.249 175.900 0.011 0.000 0.976 100 Y CA -0.854 57.252 58.100 0.011 0.000 1.044 100 Y CB 2.037 40.502 38.460 0.009 0.000 1.230 100 Y HN 0.455 nan 8.280 nan 0.000 0.455 101 R N 2.670 123.265 120.500 0.159 0.000 2.221 101 R HA 0.388 4.734 4.340 0.010 0.000 0.327 101 R C 0.605 176.962 176.300 0.095 0.000 1.033 101 R CA -0.207 55.951 56.100 0.096 0.000 0.887 101 R CB 0.854 31.191 30.300 0.061 0.000 1.057 101 R HN 0.825 nan 8.270 nan 0.000 0.455 102 I N 2.127 122.739 120.570 0.070 0.000 2.315 102 I HA -0.256 3.920 4.170 0.010 0.000 0.248 102 I C 2.616 178.754 176.117 0.035 0.000 1.117 102 I CA 1.105 62.432 61.300 0.046 0.000 1.404 102 I CB -0.209 37.810 38.000 0.032 0.000 1.071 102 I HN 0.613 nan 8.210 nan 0.000 0.419 103 R N 0.933 121.453 120.500 0.033 0.000 2.139 103 R HA -0.201 4.145 4.340 0.010 0.000 0.243 103 R C 1.942 178.258 176.300 0.026 0.000 1.145 103 R CA 2.190 58.306 56.100 0.026 0.000 0.976 103 R CB -0.100 30.214 30.300 0.024 0.000 0.866 103 R HN 0.514 nan 8.270 nan 0.000 0.449 104 T N -5.942 108.634 114.554 0.035 0.000 2.975 104 T HA 0.292 4.648 4.350 0.010 0.000 0.261 104 T C 1.208 175.936 174.700 0.046 0.000 0.984 104 T CA 0.392 62.513 62.100 0.035 0.000 0.911 104 T CB 1.099 69.987 68.868 0.034 0.000 1.127 104 T HN 0.351 nan 8.240 nan 0.000 0.514 105 G N 1.634 110.472 108.800 0.063 0.000 2.205 105 G HA2 -0.294 3.672 3.960 0.010 0.000 0.261 105 G HA3 -0.294 3.672 3.960 0.010 0.000 0.261 105 G C -0.038 174.953 174.900 0.151 0.000 0.980 105 G CA 0.306 45.456 45.100 0.083 0.000 0.632 105 G HN 0.873 nan 8.290 nan 0.000 0.533 106 E N 1.458 121.725 120.200 0.112 0.000 2.652 106 E HA 0.219 4.575 4.350 0.010 0.000 0.255 106 E C 1.270 177.935 176.600 0.108 0.000 0.952 106 E CA 0.634 57.090 56.400 0.094 0.000 0.947 106 E CB 0.073 29.803 29.700 0.050 0.000 0.912 106 E HN 0.546 nan 8.360 nan 0.000 0.489 107 E N 3.615 123.854 120.200 0.064 0.000 2.495 107 E HA -0.099 4.257 4.350 0.010 0.000 0.204 107 E C -0.037 176.403 176.600 -0.267 0.000 1.163 107 E CA 0.489 56.798 56.400 -0.153 0.000 0.922 107 E CB -0.061 29.586 29.700 -0.088 0.000 0.918 107 E HN 0.447 nan 8.360 nan 0.000 0.537 108 D N 0.000 120.325 120.400 -0.125 0.000 6.856 108 D HA 0.000 4.646 4.640 0.010 0.000 0.175 108 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 108 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683