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 1h64_1_R DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.592 176.600 -0.014 0.000 0.000 3 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 3 E CB 0.000 29.696 29.700 -0.007 0.000 0.000 4 R N 0.522 121.012 120.500 -0.016 0.000 2.707 4 R HA 0.175 4.515 4.340 -0.000 0.000 0.270 4 R C -1.598 174.683 176.300 -0.032 0.000 1.083 4 R CA -1.472 54.615 56.100 -0.022 0.000 1.182 4 R CB 0.245 30.532 30.300 -0.022 0.000 1.084 4 R HN -0.022 nan 8.270 nan 0.000 0.528 5 P HA -0.169 nan 4.420 nan 0.000 0.215 5 P C 0.986 178.235 177.300 -0.085 0.000 1.157 5 P CA 1.422 64.491 63.100 -0.052 0.000 0.874 5 P CB 0.123 31.797 31.700 -0.043 0.000 0.790 6 L N -1.125 120.048 121.223 -0.084 0.000 2.291 6 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 6 L C 1.767 178.575 176.870 -0.103 0.000 1.120 6 L CA 1.100 55.862 54.840 -0.130 0.000 0.799 6 L CB -0.652 41.364 42.059 -0.072 0.000 0.925 6 L HN -0.011 nan 8.230 nan 0.000 0.446 7 D N -0.500 119.872 120.400 -0.047 0.000 2.137 7 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 7 D C 2.344 178.648 176.300 0.007 0.000 0.970 7 D CA 0.966 54.970 54.000 0.006 0.000 0.837 7 D CB 0.015 40.816 40.800 0.002 0.000 0.981 7 D HN 0.070 nan 8.370 nan 0.000 0.475 8 V N 1.427 121.321 119.914 -0.034 0.000 2.407 8 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 8 V C 2.470 178.517 176.094 -0.078 0.000 1.055 8 V CA 1.121 63.396 62.300 -0.042 0.000 1.049 8 V CB -0.272 31.524 31.823 -0.044 0.000 0.662 8 V HN 0.177 nan 8.190 nan 0.000 0.455 9 I N -0.662 119.817 120.570 -0.152 0.000 2.286 9 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 9 I C 2.510 178.463 176.117 -0.274 0.000 1.104 9 I CA 1.561 62.706 61.300 -0.259 0.000 1.397 9 I CB -0.482 37.252 38.000 -0.444 0.000 1.072 9 I HN 0.384 nan 8.210 nan 0.000 0.417 10 H N 2.106 120.984 119.070 -0.320 0.000 2.352 10 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 10 H C 2.228 177.577 175.328 0.033 0.000 1.097 10 H CA 1.911 57.934 56.048 -0.042 0.000 1.311 10 H CB -0.019 29.776 29.762 0.056 0.000 1.377 10 H HN 0.256 nan 8.280 nan 0.000 0.504 11 R N -0.602 119.864 120.500 -0.057 0.000 2.313 11 R HA 0.133 4.473 4.340 -0.000 0.000 0.199 11 R C 1.009 177.262 176.300 -0.079 0.000 0.958 11 R CA 0.965 57.016 56.100 -0.082 0.000 1.047 11 R CB 0.100 30.403 30.300 0.005 0.000 0.955 11 R HN 0.072 nan 8.270 nan 0.000 0.481 12 S N 0.730 116.384 115.700 -0.077 0.000 2.575 12 S HA 0.233 4.703 4.470 -0.000 0.000 0.215 12 S C 0.505 175.080 174.600 -0.041 0.000 0.966 12 S CA -0.451 57.719 58.200 -0.050 0.000 0.911 12 S CB 0.027 63.199 63.200 -0.046 0.000 0.780 12 S HN 0.213 nan 8.310 nan 0.000 0.514 13 L N 2.391 123.577 121.223 -0.061 0.000 2.543 13 L HA -0.016 4.324 4.340 -0.000 0.000 0.285 13 L C 0.521 177.372 176.870 -0.032 0.000 1.236 13 L CA 0.186 55.006 54.840 -0.033 0.000 0.871 13 L CB 0.013 42.028 42.059 -0.074 0.000 1.121 13 L HN 0.177 nan 8.230 nan 0.000 0.501 14 D N 0.402 120.795 120.400 -0.012 0.000 3.077 14 D HA -0.190 4.450 4.640 -0.000 0.000 0.217 14 D C -0.234 176.062 176.300 -0.006 0.000 1.162 14 D CA 1.344 55.338 54.000 -0.009 0.000 0.943 14 D CB -0.705 40.085 40.800 -0.015 0.000 1.122 14 D HN 0.515 nan 8.370 nan 0.000 0.413 15 K N -0.183 120.213 120.400 -0.005 0.000 2.340 15 K HA 0.462 4.782 4.320 -0.000 0.000 0.244 15 K C -0.638 175.966 176.600 0.006 0.000 0.973 15 K CA -0.904 55.382 56.287 -0.002 0.000 0.828 15 K CB 1.745 34.240 32.500 -0.009 0.000 1.226 15 K HN -0.124 nan 8.250 nan 0.000 0.437 16 D N 1.269 121.675 120.400 0.010 0.000 2.350 16 D HA 0.241 4.881 4.640 -0.000 0.000 0.249 16 D C -0.910 175.401 176.300 0.018 0.000 1.119 16 D CA -0.129 53.882 54.000 0.019 0.000 0.886 16 D CB 0.827 41.641 40.800 0.022 0.000 1.195 16 D HN 0.261 nan 8.370 nan 0.000 0.437 17 V N 1.209 121.138 119.914 0.026 0.000 3.130 17 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 17 V C -1.380 174.738 176.094 0.040 0.000 1.158 17 V CA -1.158 61.156 62.300 0.023 0.000 1.029 17 V CB 1.660 33.492 31.823 0.015 0.000 1.057 17 V HN 0.449 nan 8.190 nan 0.000 0.436 18 L N 2.551 123.794 121.223 0.033 0.000 2.313 18 L HA 0.815 5.155 4.340 -0.000 0.000 0.283 18 L C -0.692 176.202 176.870 0.040 0.000 1.013 18 L CA -0.236 54.630 54.840 0.043 0.000 0.816 18 L CB 1.767 43.842 42.059 0.026 0.000 1.236 18 L HN 0.650 nan 8.230 nan 0.000 0.419 19 V N 6.946 126.902 119.914 0.070 0.000 2.313 19 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 19 V C 0.235 176.339 176.094 0.017 0.000 1.017 19 V CA -0.426 61.912 62.300 0.063 0.000 0.823 19 V CB 0.978 32.879 31.823 0.130 0.000 1.010 19 V HN 0.600 nan 8.190 nan 0.000 0.443 20 I N 6.007 126.560 120.570 -0.028 0.000 2.371 20 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 20 I C -0.109 175.932 176.117 -0.127 0.000 1.028 20 I CA -0.118 61.132 61.300 -0.083 0.000 1.345 20 I CB 0.966 38.933 38.000 -0.056 0.000 1.407 20 I HN 0.364 nan 8.210 nan 0.000 0.501 21 L N 6.566 127.636 121.223 -0.255 0.000 2.360 21 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 21 L C 1.006 177.750 176.870 -0.210 0.000 1.057 21 L CA -0.857 53.806 54.840 -0.295 0.000 0.803 21 L CB 1.016 42.697 42.059 -0.631 0.000 1.207 21 L HN 0.554 nan 8.230 nan 0.000 0.445 22 K N 1.168 121.489 120.400 -0.131 0.000 2.632 22 K HA 0.003 4.323 4.320 -0.000 0.000 0.196 22 K C 0.659 177.229 176.600 -0.050 0.000 1.023 22 K CA 0.307 56.553 56.287 -0.068 0.000 1.098 22 K CB 0.041 32.519 32.500 -0.036 0.000 0.862 22 K HN 0.381 nan 8.250 nan 0.000 0.504 23 K N -0.716 119.627 120.400 -0.095 0.000 2.370 23 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 23 K C 1.211 177.887 176.600 0.126 0.000 1.070 23 K CA 0.807 57.118 56.287 0.039 0.000 0.998 23 K CB 1.431 34.020 32.500 0.149 0.000 0.911 23 K HN 0.371 nan 8.250 nan 0.000 0.533 24 G N 1.621 110.448 108.800 0.045 0.000 2.229 24 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.189 24 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.189 24 G C 0.026 175.018 174.900 0.152 0.000 1.000 24 G CA 0.088 45.245 45.100 0.096 0.000 0.663 24 G HN 0.248 nan 8.290 nan 0.000 0.493 25 F N 0.735 120.635 119.950 -0.082 0.000 2.679 25 F HA 0.951 5.478 4.527 0.000 0.000 0.341 25 F C -0.301 175.396 175.800 -0.171 0.000 1.095 25 F CA -1.143 56.780 58.000 -0.128 0.000 1.004 25 F CB 1.118 40.019 39.000 -0.166 0.000 1.388 25 F HN 0.318 nan 8.300 nan 0.000 0.505 26 E N 0.147 120.244 120.200 -0.172 0.000 2.449 26 E HA 0.467 4.817 4.350 -0.000 0.000 0.278 26 E C -2.220 174.215 176.600 -0.275 0.000 0.992 26 E CA -0.721 55.504 56.400 -0.293 0.000 0.807 26 E CB 2.549 32.187 29.700 -0.103 0.000 1.350 26 E HN 0.592 nan 8.360 nan 0.000 0.462 27 F N 0.190 120.157 119.950 0.029 0.000 2.508 27 F HA 0.562 5.089 4.527 -0.000 0.000 0.325 27 F C 0.484 176.315 175.800 0.052 0.000 1.090 27 F CA -0.915 57.132 58.000 0.077 0.000 0.945 27 F CB 1.936 40.963 39.000 0.044 0.000 1.156 27 F HN 0.068 nan 8.300 nan 0.000 0.463 28 R N 1.794 122.455 120.500 0.269 0.000 2.621 28 R HA 0.822 5.162 4.340 -0.000 0.000 0.292 28 R C -0.358 176.034 176.300 0.153 0.000 0.969 28 R CA -0.945 55.251 56.100 0.159 0.000 0.887 28 R CB 1.948 32.316 30.300 0.112 0.000 1.180 28 R HN 0.927 nan 8.270 nan 0.000 0.450 29 G N 1.117 109.979 108.800 0.103 0.000 2.340 29 G HA2 0.177 4.137 3.960 -0.000 0.000 0.299 29 G HA3 0.177 4.137 3.960 -0.000 0.000 0.299 29 G C -1.714 173.217 174.900 0.052 0.000 1.291 29 G CA -0.937 44.212 45.100 0.082 0.000 0.841 29 G HN 0.396 nan 8.290 nan 0.000 0.500 30 R N 0.043 120.567 120.500 0.040 0.000 2.229 30 R HA 0.520 4.860 4.340 -0.000 0.000 0.328 30 R C -0.534 175.779 176.300 0.022 0.000 1.009 30 R CA -0.682 55.434 56.100 0.027 0.000 0.864 30 R CB 0.925 31.238 30.300 0.022 0.000 1.085 30 R HN 0.482 nan 8.270 nan 0.000 0.453 31 L N 7.457 128.693 121.223 0.021 0.000 2.433 31 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 31 L C 0.525 177.413 176.870 0.030 0.000 1.128 31 L CA 0.636 55.494 54.840 0.029 0.000 0.875 31 L CB 0.658 42.736 42.059 0.032 0.000 1.171 31 L HN 0.826 nan 8.230 nan 0.000 0.463 32 I N 1.759 122.347 120.570 0.029 0.000 4.240 32 I HA 0.664 4.834 4.170 -0.000 0.000 0.331 32 I C 0.526 176.651 176.117 0.013 0.000 1.381 32 I CA 0.052 61.361 61.300 0.016 0.000 1.136 32 I CB 0.279 38.280 38.000 0.002 0.000 1.137 32 I HN 0.618 nan 8.210 nan 0.000 0.411 33 G N 0.935 109.762 108.800 0.044 0.000 2.547 33 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 33 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 33 G C -1.874 173.089 174.900 0.105 0.000 1.471 33 G CA -0.315 44.785 45.100 -0.000 0.000 0.798 33 G HN 0.380 nan 8.290 nan 0.000 0.504 34 Y N -1.040 119.257 120.300 -0.004 0.000 2.814 34 Y HA 0.753 5.303 4.550 -0.000 0.000 0.348 34 Y C -1.580 174.317 175.900 -0.005 0.000 1.245 34 Y CA -0.989 57.109 58.100 -0.003 0.000 1.086 34 Y CB 0.921 39.383 38.460 0.004 0.000 1.373 34 Y HN 0.894 nan 8.280 nan 0.000 0.451 35 D N 0.272 120.817 120.400 0.242 0.000 2.652 35 D HA 0.302 4.942 4.640 -0.000 0.000 0.285 35 D C 0.731 177.111 176.300 0.134 0.000 1.173 35 D CA -0.384 53.670 54.000 0.090 0.000 0.981 35 D CB 0.698 41.498 40.800 -0.002 0.000 1.440 35 D HN 0.965 nan 8.370 nan 0.000 0.485 36 I N -2.325 118.194 120.570 -0.084 0.000 2.700 36 I HA -0.108 4.062 4.170 -0.000 0.000 0.261 36 I C 0.545 176.552 176.117 -0.183 0.000 1.219 36 I CA 0.917 62.129 61.300 -0.145 0.000 1.463 36 I CB -0.498 37.360 38.000 -0.236 0.000 1.092 36 I HN 0.241 nan 8.210 nan 0.000 0.452 37 H N 1.357 120.463 119.070 0.060 0.000 2.539 37 H HA 0.277 4.833 4.556 -0.000 0.000 0.269 37 H C 0.797 176.146 175.328 0.034 0.000 0.980 37 H CA 0.006 56.075 56.048 0.035 0.000 1.152 37 H CB 0.527 30.304 29.762 0.024 0.000 1.407 37 H HN 0.281 nan 8.280 nan 0.000 0.564 38 L N 0.570 121.864 121.223 0.118 0.000 4.351 38 L HA -0.235 4.105 4.340 -0.000 0.000 0.410 38 L C -0.240 176.684 176.870 0.091 0.000 1.150 38 L CA 0.245 55.135 54.840 0.082 0.000 0.961 38 L CB -1.881 40.203 42.059 0.040 0.000 2.130 38 L HN 0.289 nan 8.230 nan 0.000 0.787 39 N N 0.210 118.982 118.700 0.121 0.000 2.513 39 N HA 0.603 5.343 4.740 -0.000 0.000 0.268 39 N C 0.205 175.766 175.510 0.085 0.000 1.180 39 N CA 0.405 53.504 53.050 0.082 0.000 0.948 39 N CB 1.515 40.053 38.487 0.085 0.000 1.083 39 N HN 0.234 nan 8.380 nan 0.000 0.455 40 V N -0.872 119.066 119.914 0.041 0.000 3.046 40 V HA 0.739 4.859 4.120 -0.000 0.000 0.316 40 V C -0.249 175.840 176.094 -0.009 0.000 1.104 40 V CA -0.865 61.465 62.300 0.050 0.000 1.006 40 V CB 1.939 33.785 31.823 0.039 0.000 1.058 40 V HN 0.212 nan 8.190 nan 0.000 0.440 41 V N 3.260 123.176 119.914 0.002 0.000 2.487 41 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 41 V C -0.344 175.732 176.094 -0.029 0.000 1.028 41 V CA -0.381 61.897 62.300 -0.037 0.000 0.860 41 V CB 1.353 33.161 31.823 -0.025 0.000 0.991 41 V HN 0.807 nan 8.190 nan 0.000 0.427 42 L N 3.700 124.886 121.223 -0.061 0.000 2.346 42 L HA 0.905 5.245 4.340 -0.000 0.000 0.274 42 L C 0.158 177.021 176.870 -0.011 0.000 1.007 42 L CA -0.700 54.122 54.840 -0.030 0.000 0.818 42 L CB 2.074 44.109 42.059 -0.039 0.000 1.284 42 L HN 0.728 nan 8.230 nan 0.000 0.424 43 A N 0.914 123.742 122.820 0.014 0.000 2.325 43 A HA 0.527 4.847 4.320 -0.000 0.000 0.333 43 A C -0.353 177.260 177.584 0.048 0.000 1.155 43 A CA -0.423 51.630 52.037 0.027 0.000 0.814 43 A CB 0.544 19.556 19.000 0.020 0.000 1.206 43 A HN 0.894 nan 8.150 nan 0.000 0.482 44 D N -0.445 119.992 120.400 0.061 0.000 2.735 44 D HA -0.159 4.481 4.640 -0.000 0.000 0.235 44 D C 0.327 176.688 176.300 0.101 0.000 1.175 44 D CA 1.442 55.485 54.000 0.072 0.000 0.683 44 D CB -1.418 39.412 40.800 0.049 0.000 1.008 44 D HN 0.978 nan 8.370 nan 0.000 0.416 45 A N 0.785 123.696 122.820 0.151 0.000 2.293 45 A HA 0.568 4.888 4.320 -0.000 0.000 0.302 45 A C 0.416 178.181 177.584 0.302 0.000 1.119 45 A CA -0.406 51.761 52.037 0.216 0.000 0.823 45 A CB 1.180 20.299 19.000 0.198 0.000 1.097 45 A HN 0.169 nan 8.150 nan 0.000 0.491 46 E N 1.225 121.612 120.200 0.312 0.000 2.246 46 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 46 E C -1.053 175.768 176.600 0.368 0.000 0.880 46 E CA -0.457 56.109 56.400 0.277 0.000 0.762 46 E CB 2.142 31.929 29.700 0.145 0.000 1.180 46 E HN 0.726 nan 8.360 nan 0.000 0.416 47 M N 4.514 124.348 119.600 0.390 0.000 2.162 47 M HA 0.350 4.830 4.480 -0.000 0.000 0.356 47 M C -1.296 175.057 176.300 0.088 0.000 1.303 47 M CA -0.077 55.361 55.300 0.229 0.000 1.116 47 M CB 0.355 33.130 32.600 0.291 0.000 1.632 47 M HN 0.544 nan 8.290 nan 0.000 0.469 48 I N 5.261 125.860 120.570 0.049 0.000 2.406 48 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 48 I C -0.711 175.442 176.117 0.061 0.000 0.999 48 I CA -0.684 60.643 61.300 0.045 0.000 1.124 48 I CB 1.920 39.947 38.000 0.045 0.000 1.289 48 I HN 0.644 nan 8.210 nan 0.000 0.441 49 Q N 4.892 124.703 119.800 0.018 0.000 2.309 49 Q HA 0.298 4.638 4.340 -0.000 0.000 0.270 49 Q C -1.253 174.752 176.000 0.009 0.000 1.023 49 Q CA -0.776 55.036 55.803 0.015 0.000 0.758 49 Q CB 2.053 30.743 28.738 -0.080 0.000 1.247 49 Q HN 0.640 nan 8.270 nan 0.000 0.455 50 D N 1.692 122.108 120.400 0.025 0.000 2.699 50 D HA -0.182 4.458 4.640 -0.000 0.000 0.239 50 D C 0.713 177.019 176.300 0.010 0.000 1.136 50 D CA 1.296 55.304 54.000 0.014 0.000 0.668 50 D CB -1.247 39.556 40.800 0.004 0.000 1.060 50 D HN 1.097 nan 8.370 nan 0.000 0.429 51 G N -0.418 108.392 108.800 0.015 0.000 2.187 51 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.261 51 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.261 51 G C 0.069 174.975 174.900 0.010 0.000 1.000 51 G CA 0.676 45.783 45.100 0.013 0.000 0.718 51 G HN 0.697 nan 8.290 nan 0.000 0.519 52 E N -0.807 119.398 120.200 0.008 0.000 2.292 52 E HA 0.511 4.861 4.350 -0.000 0.000 0.272 52 E C -0.000 176.601 176.600 0.003 0.000 0.881 52 E CA -0.928 55.474 56.400 0.003 0.000 0.754 52 E CB 2.060 31.757 29.700 -0.005 0.000 1.201 52 E HN 0.127 nan 8.360 nan 0.000 0.425 53 V N 4.466 124.384 119.914 0.006 0.000 2.521 53 V HA 0.042 4.162 4.120 -0.000 0.000 0.286 53 V C 1.028 177.115 176.094 -0.012 0.000 1.034 53 V CA 0.199 62.504 62.300 0.008 0.000 1.045 53 V CB 0.831 32.661 31.823 0.012 0.000 0.974 53 V HN 0.649 nan 8.190 nan 0.000 0.480 54 V N 1.517 121.420 119.914 -0.018 0.000 3.432 54 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 54 V C 0.170 176.232 176.094 -0.053 0.000 1.464 54 V CA 0.087 62.361 62.300 -0.042 0.000 1.046 54 V CB -0.255 31.528 31.823 -0.067 0.000 0.887 54 V HN 0.799 nan 8.190 nan 0.000 0.441 55 K N 0.419 120.788 120.400 -0.052 0.000 2.622 55 K HA 0.583 4.903 4.320 -0.000 0.000 0.273 55 K C -1.414 175.050 176.600 -0.226 0.000 0.957 55 K CA -0.562 55.631 56.287 -0.156 0.000 0.861 55 K CB 2.225 34.651 32.500 -0.123 0.000 1.405 55 K HN 0.326 nan 8.250 nan 0.000 0.406 56 R N 1.940 122.183 120.500 -0.428 0.000 2.750 56 R HA 0.529 4.869 4.340 -0.000 0.000 0.281 56 R C -1.396 174.543 176.300 -0.602 0.000 0.972 56 R CA -0.936 54.971 56.100 -0.321 0.000 0.912 56 R CB 1.587 31.811 30.300 -0.127 0.000 1.187 56 R HN 0.427 nan 8.270 nan 0.000 0.464 57 Y N -1.359 118.981 120.300 0.067 0.000 2.470 57 Y HA 0.297 4.847 4.550 0.000 0.000 0.341 57 Y C 1.083 176.997 175.900 0.024 0.000 1.021 57 Y CA -0.922 57.203 58.100 0.041 0.000 1.025 57 Y CB 2.131 40.610 38.460 0.031 0.000 1.266 57 Y HN 0.842 nan 8.280 nan 0.000 0.448 58 G N 1.363 110.254 108.800 0.152 0.000 2.403 58 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 58 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 58 G C 0.066 175.016 174.900 0.082 0.000 1.154 58 G CA 0.536 45.690 45.100 0.090 0.000 0.784 58 G HN 0.408 nan 8.290 nan 0.000 0.538 59 K N -0.767 119.686 120.400 0.089 0.000 2.550 59 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 59 K C -2.220 174.369 176.600 -0.018 0.000 0.943 59 K CA -0.764 55.541 56.287 0.030 0.000 0.806 59 K CB 1.998 34.506 32.500 0.013 0.000 1.289 59 K HN 0.042 nan 8.250 nan 0.000 0.435 60 I N 3.738 124.244 120.570 -0.105 0.000 2.656 60 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 60 I C -1.528 174.446 176.117 -0.237 0.000 1.144 60 I CA -0.962 60.189 61.300 -0.248 0.000 1.038 60 I CB 2.144 39.825 38.000 -0.531 0.000 1.244 60 I HN 0.353 nan 8.210 nan 0.000 0.420 61 V N 8.003 127.788 119.914 -0.214 0.000 2.347 61 V HA 0.438 4.558 4.120 -0.000 0.000 0.280 61 V C 0.042 176.018 176.094 -0.197 0.000 1.021 61 V CA -0.337 61.868 62.300 -0.158 0.000 0.847 61 V CB 1.218 32.985 31.823 -0.093 0.000 0.990 61 V HN 0.424 nan 8.190 nan 0.000 0.444 62 I N 5.215 125.668 120.570 -0.195 0.000 2.336 62 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 62 I C 0.578 176.655 176.117 -0.067 0.000 0.991 62 I CA -0.566 60.627 61.300 -0.178 0.000 1.227 62 I CB 1.281 39.140 38.000 -0.234 0.000 1.366 62 I HN 0.448 nan 8.210 nan 0.000 0.466 63 R N 3.759 124.237 120.500 -0.036 0.000 2.347 63 R HA 0.148 4.488 4.340 -0.000 0.000 0.304 63 R C 1.329 177.634 176.300 0.008 0.000 1.072 63 R CA 0.001 56.098 56.100 -0.006 0.000 0.980 63 R CB 0.887 31.184 30.300 -0.005 0.000 0.986 63 R HN 0.935 nan 8.270 nan 0.000 0.448 64 G N 2.013 110.829 108.800 0.026 0.000 2.462 64 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 64 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 64 G C 0.976 175.887 174.900 0.019 0.000 1.121 64 G CA 0.688 45.807 45.100 0.031 0.000 0.758 64 G HN 0.663 nan 8.290 nan 0.000 0.559 65 D N 0.497 120.905 120.400 0.012 0.000 2.263 65 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 65 D C 1.852 178.154 176.300 0.002 0.000 0.971 65 D CA 0.758 54.761 54.000 0.004 0.000 0.867 65 D CB -0.045 40.752 40.800 -0.006 0.000 0.929 65 D HN 0.246 nan 8.370 nan 0.000 0.492 66 N N -0.491 118.211 118.700 0.003 0.000 2.236 66 N HA 0.035 4.775 4.740 -0.000 0.000 0.196 66 N C -0.533 174.962 175.510 -0.025 0.000 1.114 66 N CA 0.008 53.055 53.050 -0.005 0.000 0.859 66 N CB 1.312 39.804 38.487 0.009 0.000 0.982 66 N HN 0.051 nan 8.380 nan 0.000 0.493 67 V N 2.252 122.157 119.914 -0.015 0.000 2.498 67 V HA 0.077 4.197 4.120 -0.000 0.000 0.279 67 V C 1.324 177.403 176.094 -0.026 0.000 1.048 67 V CA -0.326 61.961 62.300 -0.022 0.000 0.967 67 V CB 1.817 33.637 31.823 -0.004 0.000 0.988 67 V HN 0.043 nan 8.190 nan 0.000 0.473 68 L N 5.281 126.480 121.223 -0.040 0.000 2.145 68 L HA 0.611 4.951 4.340 -0.000 0.000 0.201 68 L C 0.756 177.611 176.870 -0.025 0.000 1.075 68 L CA 1.846 56.666 54.840 -0.033 0.000 0.773 68 L CB -0.096 41.937 42.059 -0.043 0.000 0.936 68 L HN 0.778 nan 8.230 nan 0.000 0.451 69 A N -1.313 121.491 122.820 -0.026 0.000 2.599 69 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 69 A C -1.513 176.061 177.584 -0.016 0.000 1.101 69 A CA -0.480 51.544 52.037 -0.020 0.000 0.674 69 A CB 0.816 19.805 19.000 -0.019 0.000 1.277 69 A HN 0.038 nan 8.150 nan 0.000 0.419 70 I N 0.696 121.256 120.570 -0.016 0.000 2.534 70 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 70 I C -0.303 175.805 176.117 -0.014 0.000 1.077 70 I CA -0.417 60.876 61.300 -0.012 0.000 1.051 70 I CB 2.284 40.272 38.000 -0.021 0.000 1.234 70 I HN 0.495 nan 8.210 nan 0.000 0.425 71 S N 7.751 123.447 115.700 -0.007 0.000 2.707 71 S HA 0.542 5.012 4.470 -0.000 0.000 0.312 71 S C -2.644 171.954 174.600 -0.004 0.000 1.116 71 S CA -1.492 56.704 58.200 -0.007 0.000 1.078 71 S CB 1.315 64.513 63.200 -0.004 0.000 0.997 71 S HN 0.330 nan 8.310 nan 0.000 0.477 72 P HA 0.132 nan 4.420 nan 0.000 0.267 72 P C 0.109 177.409 177.300 -0.001 0.000 1.205 72 P CA -0.028 63.068 63.100 -0.006 0.000 0.765 72 P CB 0.429 32.121 31.700 -0.014 0.000 0.828 73 T N 0.000 114.557 114.554 0.005 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.104 62.100 0.007 0.000 0.000 73 T CB 0.000 68.875 68.868 0.012 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000