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 2f4v_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR GHGK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.013 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 R N 0.660 121.151 120.500 -0.015 0.000 2.649 3 R HA 0.817 5.157 4.340 0.000 0.000 0.270 3 R C -0.302 175.992 176.300 -0.009 0.000 1.105 3 R CA -0.410 55.678 56.100 -0.019 0.000 1.193 3 R CB 1.178 31.462 30.300 -0.026 0.000 1.120 3 R HN 0.395 nan 8.270 nan 0.000 0.561 4 S N 0.673 116.369 115.700 -0.006 0.000 2.605 4 S HA 0.353 4.823 4.470 0.000 0.000 0.279 4 S C -0.615 173.991 174.600 0.009 0.000 1.166 4 S CA -0.583 57.617 58.200 0.001 0.000 0.975 4 S CB 0.979 64.180 63.200 0.000 0.000 1.111 4 S HN 0.625 nan 8.310 nan 0.000 0.465 5 L N 4.115 125.346 121.223 0.013 0.000 2.511 5 L HA 0.629 4.969 4.340 0.000 0.000 0.173 5 L C 0.367 177.245 176.870 0.012 0.000 1.160 5 L CA -0.056 54.795 54.840 0.019 0.000 0.964 5 L CB 0.136 42.218 42.059 0.039 0.000 1.892 5 L HN 0.784 nan 8.230 nan 0.000 0.497 6 K N -0.759 119.649 120.400 0.014 0.000 6.224 6 K HA -0.004 4.316 4.320 0.000 0.000 0.768 6 K C -1.295 175.313 176.600 0.013 0.000 0.983 6 K CA -0.234 56.059 56.287 0.010 0.000 1.094 6 K CB -0.173 32.331 32.500 0.005 0.000 2.038 6 K HN -0.013 nan 8.250 nan 0.000 1.046 7 K N 1.522 121.929 120.400 0.012 0.000 2.187 7 K HA 0.431 4.751 4.320 0.000 0.000 0.242 7 K C -0.267 176.345 176.600 0.021 0.000 1.179 7 K CA 0.352 56.648 56.287 0.014 0.000 1.097 7 K CB 0.551 33.057 32.500 0.010 0.000 1.634 7 K HN 0.701 nan 8.250 nan 0.000 0.335 8 G N 1.572 110.390 108.800 0.030 0.000 2.492 8 G HA2 -0.051 3.909 3.960 0.000 0.000 0.283 8 G HA3 -0.051 3.909 3.960 0.000 0.000 0.283 8 G C -0.272 174.669 174.900 0.070 0.000 1.274 8 G CA -0.880 44.246 45.100 0.043 0.000 1.215 8 G HN 0.236 nan 8.290 nan 0.000 0.598 9 V N 1.058 121.015 119.914 0.071 0.000 3.840 9 V HA 0.467 4.587 4.120 0.000 0.000 0.300 9 V C 0.653 176.862 176.094 0.191 0.000 1.124 9 V CA 0.376 62.734 62.300 0.097 0.000 1.229 9 V CB 0.564 32.422 31.823 0.057 0.000 1.114 9 V HN 1.137 nan 8.190 nan 0.000 0.491 10 F N -0.109 119.840 119.950 -0.001 0.000 2.574 10 F HA 0.721 5.248 4.527 0.000 0.000 0.313 10 F C -0.789 175.005 175.800 -0.010 0.000 1.130 10 F CA -0.764 57.233 58.000 -0.005 0.000 0.936 10 F CB 1.762 40.761 39.000 -0.002 0.000 1.219 10 F HN 0.228 nan 8.300 nan 0.000 0.445 11 V N 4.797 124.097 119.914 -1.024 0.000 2.760 11 V HA 0.291 4.411 4.120 0.000 0.000 0.309 11 V C -0.825 174.400 176.094 -1.449 0.000 1.077 11 V CA -0.889 60.745 62.300 -1.110 0.000 0.910 11 V CB 1.950 33.492 31.823 -0.468 0.000 1.008 11 V HN 0.676 nan 8.190 nan 0.000 0.424 12 D N 2.801 122.502 120.400 -1.166 0.000 2.478 12 D HA 0.039 4.679 4.640 0.000 0.000 0.234 12 D C 0.539 176.554 176.300 -0.475 0.000 1.154 12 D CA 0.386 54.038 54.000 -0.581 0.000 0.874 12 D CB 0.758 41.225 40.800 -0.555 0.000 1.198 12 D HN 0.716 nan 8.370 nan 0.000 0.455 13 D N 1.326 121.579 120.400 -0.245 0.000 2.587 13 D HA -0.008 4.632 4.640 0.000 0.000 0.233 13 D C 0.637 176.977 176.300 0.068 0.000 1.213 13 D CA -0.218 53.735 54.000 -0.078 0.000 0.827 13 D CB 0.077 40.893 40.800 0.027 0.000 1.006 13 D HN 0.381 nan 8.370 nan 0.000 0.490 14 H N 1.092 120.156 119.070 -0.009 0.000 2.287 14 H HA -0.010 4.546 4.556 0.000 0.000 0.309 14 H C 2.237 177.551 175.328 -0.024 0.000 1.059 14 H CA 0.551 56.598 56.048 -0.003 0.000 1.357 14 H CB -0.552 29.225 29.762 0.025 0.000 1.409 14 H HN 0.127 nan 8.280 nan 0.000 0.515 15 L N 0.361 121.597 121.223 0.021 0.000 2.109 15 L HA 0.028 4.368 4.340 0.000 0.000 0.207 15 L C 2.460 179.281 176.870 -0.083 0.000 1.086 15 L CA 0.845 55.658 54.840 -0.045 0.000 0.760 15 L CB -1.699 40.313 42.059 -0.079 0.000 0.910 15 L HN 0.049 nan 8.230 nan 0.000 0.437 16 L N 0.563 121.720 121.223 -0.109 0.000 2.030 16 L HA -0.291 4.049 4.340 0.000 0.000 0.222 16 L C 2.561 179.392 176.870 -0.064 0.000 1.082 16 L CA 2.114 56.893 54.840 -0.102 0.000 0.785 16 L CB -0.635 41.356 42.059 -0.113 0.000 0.895 16 L HN 0.505 nan 8.230 nan 0.000 0.439 17 E N -1.046 119.131 120.200 -0.038 0.000 2.060 17 E HA -0.196 4.154 4.350 0.000 0.000 0.189 17 E C 2.178 178.758 176.600 -0.034 0.000 0.974 17 E CA 0.843 57.228 56.400 -0.025 0.000 0.808 17 E CB -0.321 29.377 29.700 -0.004 0.000 0.768 17 E HN 0.470 nan 8.360 nan 0.000 0.453 18 K N 1.103 121.485 120.400 -0.031 0.000 2.280 18 K HA -0.098 4.222 4.320 0.000 0.000 0.202 18 K C 1.998 178.543 176.600 -0.092 0.000 1.047 18 K CA 0.681 56.943 56.287 -0.041 0.000 0.942 18 K CB 0.213 32.702 32.500 -0.018 0.000 0.739 18 K HN -0.025 nan 8.250 nan 0.000 0.457 19 V N 0.962 120.798 119.914 -0.129 0.000 2.374 19 V HA -0.178 3.942 4.120 0.000 0.000 0.241 19 V C 2.083 178.094 176.094 -0.139 0.000 1.034 19 V CA 1.122 63.284 62.300 -0.230 0.000 1.037 19 V CB -0.277 31.380 31.823 -0.276 0.000 0.682 19 V HN 0.333 nan 8.190 nan 0.000 0.463 20 L N -0.131 121.044 121.223 -0.080 0.000 2.191 20 L HA -0.107 4.233 4.340 0.000 0.000 0.212 20 L C 2.231 179.090 176.870 -0.019 0.000 1.103 20 L CA 1.955 56.775 54.840 -0.034 0.000 0.769 20 L CB -0.482 41.560 42.059 -0.029 0.000 0.908 20 L HN 0.374 nan 8.230 nan 0.000 0.438 21 E N 0.389 120.572 120.200 -0.027 0.000 2.007 21 E HA -0.194 4.156 4.350 0.000 0.000 0.194 21 E C 1.947 178.543 176.600 -0.007 0.000 0.999 21 E CA 1.705 58.096 56.400 -0.015 0.000 0.811 21 E CB -0.273 29.417 29.700 -0.017 0.000 0.762 21 E HN 0.622 nan 8.360 nan 0.000 0.450 22 L N 1.832 123.044 121.223 -0.018 0.000 2.711 22 L HA -0.059 4.281 4.340 0.000 0.000 0.242 22 L C 1.780 178.688 176.870 0.063 0.000 1.153 22 L CA -0.251 54.594 54.840 0.008 0.000 0.898 22 L CB -0.371 41.682 42.059 -0.011 0.000 1.044 22 L HN 0.119 nan 8.230 nan 0.000 0.437 23 N N 0.859 119.591 118.700 0.053 0.000 2.197 23 N HA -0.020 4.720 4.740 0.000 0.000 0.184 23 N C 1.893 177.429 175.510 0.043 0.000 1.030 23 N CA 1.324 54.425 53.050 0.084 0.000 0.851 23 N CB 0.056 38.584 38.487 0.069 0.000 1.003 23 N HN 0.257 nan 8.380 nan 0.000 0.430 24 A N 0.035 122.870 122.820 0.025 0.000 2.172 24 A HA -0.015 4.305 4.320 0.000 0.000 0.216 24 A C 1.857 179.448 177.584 0.011 0.000 1.154 24 A CA 1.246 53.291 52.037 0.014 0.000 0.701 24 A CB -0.085 18.921 19.000 0.009 0.000 0.789 24 A HN 0.206 nan 8.150 nan 0.000 0.465 25 K N -1.509 118.900 120.400 0.015 0.000 2.354 25 K HA 0.382 4.702 4.320 0.000 0.000 0.194 25 K C 0.321 176.927 176.600 0.010 0.000 1.038 25 K CA 0.777 57.070 56.287 0.010 0.000 1.052 25 K CB 0.842 33.347 32.500 0.008 0.000 0.861 25 K HN 0.543 nan 8.250 nan 0.000 0.535 26 G N 1.627 110.437 108.800 0.017 0.000 2.873 26 G HA2 -0.098 3.862 3.960 0.000 0.000 0.507 26 G HA3 -0.098 3.862 3.960 0.000 0.000 0.507 26 G C -1.471 173.447 174.900 0.029 0.000 1.440 26 G CA -1.056 44.050 45.100 0.009 0.000 1.016 26 G HN 0.058 nan 8.290 nan 0.000 0.615 27 E N 2.867 123.063 120.200 -0.006 0.000 2.351 27 E HA -0.005 4.345 4.350 0.000 0.000 0.241 27 E C 0.804 177.417 176.600 0.023 0.000 1.243 27 E CA 0.404 56.782 56.400 -0.037 0.000 0.963 27 E CB 0.581 30.081 29.700 -0.335 0.000 1.042 27 E HN 0.333 nan 8.360 nan 0.000 0.468 28 K N 2.473 122.981 120.400 0.180 0.000 2.120 28 K HA 0.231 4.551 4.320 0.000 0.000 0.245 28 K C 0.218 176.877 176.600 0.100 0.000 1.024 28 K CA -0.362 55.979 56.287 0.091 0.000 0.906 28 K CB 0.697 33.228 32.500 0.053 0.000 1.051 28 K HN 0.317 nan 8.250 nan 0.000 0.491 29 R N 1.150 121.666 120.500 0.026 0.000 2.445 29 R HA 0.417 4.757 4.340 0.000 0.000 0.308 29 R C -0.761 175.528 176.300 -0.018 0.000 0.961 29 R CA -0.859 55.237 56.100 -0.006 0.000 0.862 29 R CB 0.593 30.878 30.300 -0.025 0.000 1.144 29 R HN 0.449 nan 8.270 nan 0.000 0.447 30 L N 3.701 124.905 121.223 -0.032 0.000 2.975 30 L HA -0.171 4.169 4.340 0.000 0.000 0.628 30 L C -0.737 176.097 176.870 -0.060 0.000 1.006 30 L CA 0.333 55.144 54.840 -0.048 0.000 1.321 30 L CB -0.684 41.349 42.059 -0.044 0.000 1.705 30 L HN 0.785 nan 8.230 nan 0.000 0.822 31 I N 2.174 122.700 120.570 -0.074 0.000 2.976 31 I HA 0.153 4.323 4.170 0.000 0.000 0.328 31 I C 0.651 176.719 176.117 -0.082 0.000 1.396 31 I CA -0.501 60.757 61.300 -0.070 0.000 0.869 31 I CB 0.458 38.413 38.000 -0.076 0.000 2.156 31 I HN 0.519 nan 8.210 nan 0.000 0.595 32 K N 2.578 122.885 120.400 -0.155 0.000 2.477 32 K HA 0.066 4.386 4.320 0.000 0.000 0.275 32 K C 0.011 176.585 176.600 -0.043 0.000 1.054 32 K CA 0.657 56.745 56.287 -0.332 0.000 1.135 32 K CB 0.025 32.199 32.500 -0.543 0.000 0.854 32 K HN 0.337 nan 8.250 nan 0.000 0.484 33 T N 1.718 116.276 114.554 0.007 0.000 2.912 33 T HA 0.229 4.579 4.350 0.000 0.000 0.299 33 T C -0.238 174.612 174.700 0.249 0.000 1.052 33 T CA -0.825 61.434 62.100 0.265 0.000 0.996 33 T CB 0.946 69.929 68.868 0.192 0.000 1.070 33 T HN 0.585 nan 8.240 nan 0.000 0.465 34 W N 1.923 123.333 121.300 0.184 0.000 2.960 34 W HA 0.332 4.992 4.660 0.000 0.000 0.442 34 W C 0.739 177.370 176.519 0.187 0.000 0.774 34 W CA -0.575 56.868 57.345 0.164 0.000 2.207 34 W CB 0.372 29.882 29.460 0.082 0.000 1.159 34 W HN 0.520 nan 8.180 nan 0.000 0.845 35 S N 0.602 116.488 115.700 0.309 0.000 2.312 35 S HA 0.198 4.668 4.470 0.000 0.000 0.211 35 S C 1.412 176.089 174.600 0.130 0.000 1.315 35 S CA -0.490 57.830 58.200 0.201 0.000 1.267 35 S CB -0.105 63.147 63.200 0.087 0.000 1.072 35 S HN 0.237 nan 8.310 nan 0.000 0.490 36 R N 0.969 121.559 120.500 0.150 0.000 2.159 36 R HA -0.021 4.319 4.340 0.000 0.000 0.237 36 R C 1.985 178.358 176.300 0.122 0.000 1.131 36 R CA 0.800 56.975 56.100 0.124 0.000 0.982 36 R CB -0.152 30.220 30.300 0.120 0.000 0.868 36 R HN 0.393 nan 8.270 nan 0.000 0.453 37 R N 0.432 121.018 120.500 0.144 0.000 2.204 37 R HA -0.054 4.286 4.340 0.000 0.000 0.253 37 R C 0.753 177.142 176.300 0.148 0.000 1.172 37 R CA 0.817 57.021 56.100 0.173 0.000 0.994 37 R CB -0.252 30.188 30.300 0.233 0.000 0.874 37 R HN 0.017 nan 8.270 nan 0.000 0.462 38 S N -0.619 115.113 115.700 0.054 0.000 2.537 38 S HA 0.305 4.775 4.470 0.000 0.000 0.301 38 S C -0.154 174.426 174.600 -0.032 0.000 1.092 38 S CA -0.602 57.554 58.200 -0.073 0.000 1.048 38 S CB 1.962 65.065 63.200 -0.161 0.000 1.053 38 S HN 0.070 nan 8.310 nan 0.000 0.501 39 T N 2.584 117.091 114.554 -0.078 0.000 2.729 39 T HA 0.428 4.778 4.350 0.000 0.000 0.298 39 T C -0.054 174.627 174.700 -0.031 0.000 1.013 39 T CA -0.231 61.857 62.100 -0.021 0.000 0.957 39 T CB 0.145 69.000 68.868 -0.022 0.000 1.130 39 T HN 0.465 nan 8.240 nan 0.000 0.526 40 I N 1.543 122.114 120.570 0.001 0.000 2.355 40 I HA 0.327 4.497 4.170 0.000 0.000 0.288 40 I C -0.356 175.754 176.117 -0.012 0.000 0.999 40 I CA -0.839 60.451 61.300 -0.017 0.000 1.163 40 I CB 1.334 39.328 38.000 -0.010 0.000 1.316 40 I HN 0.270 nan 8.210 nan 0.000 0.454 41 V N 6.042 125.937 119.914 -0.031 0.000 2.644 41 V HA 0.313 4.433 4.120 0.000 0.000 0.295 41 V C -1.524 174.566 176.094 -0.006 0.000 1.053 41 V CA -1.593 60.694 62.300 -0.021 0.000 0.987 41 V CB 0.785 32.585 31.823 -0.038 0.000 1.006 41 V HN 0.523 nan 8.190 nan 0.000 0.472 42 P HA -0.263 nan 4.420 nan 0.000 0.222 42 P C 1.247 178.558 177.300 0.017 0.000 1.154 42 P CA 1.831 64.938 63.100 0.012 0.000 0.874 42 P CB 0.064 31.770 31.700 0.011 0.000 0.787 43 E N -1.607 118.601 120.200 0.013 0.000 2.478 43 E HA -0.082 4.268 4.350 0.000 0.000 0.198 43 E C 1.687 178.330 176.600 0.071 0.000 1.046 43 E CA 0.663 57.081 56.400 0.030 0.000 0.870 43 E CB -0.757 28.949 29.700 0.011 0.000 0.818 43 E HN 0.295 nan 8.360 nan 0.000 0.527 44 M N 1.089 120.720 119.600 0.051 0.000 2.319 44 M HA -0.040 4.440 4.480 0.000 0.000 0.265 44 M C 0.448 176.842 176.300 0.157 0.000 1.068 44 M CA 0.423 55.775 55.300 0.086 0.000 1.118 44 M CB 0.163 32.766 32.600 0.005 0.000 1.395 44 M HN -0.205 nan 8.290 nan 0.000 0.435 45 V N 1.144 121.102 119.914 0.073 0.000 2.539 45 V HA 0.158 4.278 4.120 0.000 0.000 0.300 45 V C 1.344 177.410 176.094 -0.047 0.000 1.019 45 V CA 1.131 63.447 62.300 0.026 0.000 1.160 45 V CB -0.771 31.063 31.823 0.018 0.000 0.901 45 V HN 0.783 nan 8.190 nan 0.000 0.481 46 G N 3.058 111.811 108.800 -0.080 0.000 2.238 46 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 46 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 46 G C 0.200 174.849 174.900 -0.419 0.000 0.996 46 G CA -0.073 44.894 45.100 -0.222 0.000 0.632 46 G HN 0.692 nan 8.290 nan 0.000 0.503 47 H N 0.391 119.336 119.070 -0.209 0.000 2.509 47 H HA 0.574 5.130 4.556 0.000 0.000 0.359 47 H C -0.205 174.938 175.328 -0.309 0.000 1.253 47 H CA 0.939 56.854 56.048 -0.222 0.000 1.373 47 H CB 1.212 30.892 29.762 -0.137 0.000 1.555 47 H HN 0.054 nan 8.280 nan 0.000 0.586 48 T N 2.836 117.337 114.554 -0.087 0.000 3.331 48 T HA 0.256 4.606 4.350 0.000 0.000 0.381 48 T C 0.367 175.032 174.700 -0.059 0.000 1.656 48 T CA -0.494 61.529 62.100 -0.128 0.000 1.453 48 T CB -0.740 68.034 68.868 -0.157 0.000 1.066 48 T HN 0.233 nan 8.240 nan 0.000 0.655 49 I N 3.069 123.609 120.570 -0.050 0.000 2.436 49 I HA 0.351 4.521 4.170 0.000 0.000 0.289 49 I C 0.941 177.040 176.117 -0.030 0.000 1.083 49 I CA -0.023 61.248 61.300 -0.049 0.000 1.372 49 I CB 0.429 38.397 38.000 -0.053 0.000 1.408 49 I HN 0.461 nan 8.210 nan 0.000 0.516 50 A N 6.749 129.545 122.820 -0.040 0.000 2.354 50 A HA 0.747 5.067 4.320 0.000 0.000 0.269 50 A C -0.307 177.319 177.584 0.070 0.000 1.109 50 A CA -0.399 51.633 52.037 -0.008 0.000 0.800 50 A CB 0.549 19.507 19.000 -0.070 0.000 1.045 50 A HN 0.490 nan 8.150 nan 0.000 0.489 51 V N 1.685 121.688 119.914 0.149 0.000 2.789 51 V HA 0.273 4.393 4.120 0.000 0.000 0.311 51 V C -0.943 175.189 176.094 0.063 0.000 1.073 51 V CA -0.757 61.615 62.300 0.120 0.000 0.921 51 V CB 1.483 33.353 31.823 0.079 0.000 1.009 51 V HN 0.771 nan 8.190 nan 0.000 0.426 52 Y N 2.431 122.526 120.300 -0.341 0.000 2.402 52 Y HA 0.229 4.779 4.550 0.000 0.000 0.333 52 Y C 1.472 177.213 175.900 -0.265 0.000 1.076 52 Y CA -0.712 57.039 58.100 -0.582 0.000 1.299 52 Y CB 0.736 38.675 38.460 -0.870 0.000 1.197 52 Y HN 0.744 nan 8.280 nan 0.000 0.517 53 N N 2.886 121.288 118.700 -0.496 0.000 2.520 53 N HA -0.043 4.697 4.740 0.000 0.000 0.185 53 N C 1.404 176.624 175.510 -0.484 0.000 1.068 53 N CA 0.749 53.554 53.050 -0.408 0.000 0.911 53 N CB -0.022 38.247 38.487 -0.363 0.000 0.961 53 N HN 1.055 nan 8.380 nan 0.000 0.446 54 G N 0.518 108.820 108.800 -0.830 0.000 2.212 54 G HA2 -0.340 3.620 3.960 0.000 0.000 0.266 54 G HA3 -0.340 3.620 3.960 0.000 0.000 0.266 54 G C 0.930 175.248 174.900 -0.971 0.000 0.978 54 G CA 0.943 45.625 45.100 -0.696 0.000 0.632 54 G HN 0.394 nan 8.290 nan 0.000 0.537 55 K N -1.084 118.606 120.400 -1.184 0.000 2.556 55 K HA 0.206 4.526 4.320 0.000 0.000 0.201 55 K C 0.619 176.967 176.600 -0.419 0.000 1.423 55 K CA 0.470 56.395 56.287 -0.603 0.000 1.010 55 K CB 0.445 32.779 32.500 -0.277 0.000 1.409 55 K HN 0.425 nan 8.250 nan 0.000 0.538 56 Q N -0.435 119.078 119.800 -0.478 0.000 2.615 56 Q HA 0.287 4.627 4.340 0.000 0.000 0.298 56 Q C -1.221 174.782 176.000 0.006 0.000 1.023 56 Q CA -0.763 55.019 55.803 -0.036 0.000 0.768 56 Q CB 1.942 30.664 28.738 -0.026 0.000 1.500 56 Q HN 0.206 nan 8.270 nan 0.000 0.441 57 H N 0.212 119.358 119.070 0.126 0.000 2.472 57 H HA 0.591 5.147 4.556 0.000 0.000 0.338 57 H C -0.852 174.477 175.328 0.002 0.000 1.133 57 H CA -0.323 55.745 56.048 0.032 0.000 1.216 57 H CB 1.668 31.391 29.762 -0.065 0.000 1.497 57 H HN 0.292 nan 8.280 nan 0.000 0.500 58 V N 2.105 122.105 119.914 0.143 0.000 2.733 58 V HA 0.316 4.436 4.120 0.000 0.000 0.306 58 V C -2.664 173.471 176.094 0.068 0.000 1.084 58 V CA -2.183 60.166 62.300 0.082 0.000 0.905 58 V CB 2.168 34.025 31.823 0.057 0.000 1.010 58 V HN 0.600 nan 8.190 nan 0.000 0.424 59 P HA 0.245 nan 4.420 nan 0.000 0.277 59 P C -0.409 176.925 177.300 0.057 0.000 1.354 59 P CA -0.008 63.115 63.100 0.038 0.000 0.891 59 P CB 1.060 32.780 31.700 0.034 0.000 1.058 60 V N 5.739 125.677 119.914 0.041 0.000 2.304 60 V HA 0.145 4.265 4.120 0.000 0.000 0.262 60 V C 0.462 176.576 176.094 0.035 0.000 1.061 60 V CA -0.936 61.390 62.300 0.043 0.000 0.872 60 V CB -0.715 31.108 31.823 0.001 0.000 1.077 60 V HN 0.454 nan 8.190 nan 0.000 0.480 61 Y N 4.689 124.965 120.300 -0.040 0.000 2.620 61 Y HA 0.302 4.852 4.550 0.000 0.000 0.330 61 Y C 0.280 176.122 175.900 -0.096 0.000 1.186 61 Y CA 0.055 58.126 58.100 -0.049 0.000 1.467 61 Y CB 0.681 39.124 38.460 -0.029 0.000 1.262 61 Y HN 0.582 nan 8.280 nan 0.000 0.550 62 I N 7.535 128.276 120.570 0.285 0.000 2.495 62 I HA 0.202 4.372 4.170 0.000 0.000 0.277 62 I C -0.542 175.635 176.117 0.100 0.000 1.045 62 I CA -0.143 61.185 61.300 0.046 0.000 1.135 62 I CB 0.538 38.499 38.000 -0.066 0.000 1.241 62 I HN 0.659 nan 8.210 nan 0.000 0.469 63 T N 0.626 115.219 114.554 0.065 0.000 2.897 63 T HA 0.337 4.687 4.350 0.000 0.000 0.278 63 T C 0.977 175.688 174.700 0.018 0.000 0.981 63 T CA -0.604 61.529 62.100 0.054 0.000 0.973 63 T CB 1.479 70.355 68.868 0.013 0.000 1.092 63 T HN 0.499 nan 8.240 nan 0.000 0.543 64 E N 0.613 120.825 120.200 0.021 0.000 2.171 64 E HA -0.211 4.139 4.350 0.000 0.000 0.197 64 E C 1.943 178.558 176.600 0.024 0.000 0.997 64 E CA 1.630 58.042 56.400 0.020 0.000 0.810 64 E CB -0.089 29.621 29.700 0.018 0.000 0.738 64 E HN 0.598 nan 8.360 nan 0.000 0.467 65 N N 0.268 118.979 118.700 0.017 0.000 2.216 65 N HA -0.158 4.582 4.740 0.000 0.000 0.183 65 N C 1.851 177.382 175.510 0.035 0.000 1.017 65 N CA 1.455 54.520 53.050 0.024 0.000 0.861 65 N CB -0.392 38.100 38.487 0.009 0.000 0.986 65 N HN 0.415 nan 8.380 nan 0.000 0.428 66 M N -0.200 119.405 119.600 0.008 0.000 2.495 66 M HA 0.263 4.743 4.480 0.000 0.000 0.237 66 M C 0.149 176.484 176.300 0.057 0.000 1.131 66 M CA -0.001 55.300 55.300 0.003 0.000 1.032 66 M CB -0.077 32.454 32.600 -0.115 0.000 1.513 66 M HN -0.316 nan 8.290 nan 0.000 0.488 67 V N 2.829 122.771 119.914 0.046 0.000 2.928 67 V HA 0.171 4.291 4.120 0.000 0.000 0.307 67 V C 1.565 177.735 176.094 0.126 0.000 1.105 67 V CA 1.615 63.952 62.300 0.061 0.000 1.223 67 V CB 0.092 31.940 31.823 0.041 0.000 0.930 67 V HN 0.868 nan 8.190 nan 0.000 0.499 68 G N 2.301 111.160 108.800 0.099 0.000 2.417 68 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 68 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 68 G C 0.362 175.328 174.900 0.111 0.000 1.103 68 G CA 0.343 45.499 45.100 0.093 0.000 0.647 68 G HN 0.779 nan 8.290 nan 0.000 0.512 69 H N 1.285 120.409 119.070 0.090 0.000 2.771 69 H HA 0.342 4.898 4.556 0.000 0.000 0.364 69 H C 0.576 175.991 175.328 0.145 0.000 1.133 69 H CA 0.422 56.559 56.048 0.148 0.000 1.423 69 H CB 0.770 30.701 29.762 0.281 0.000 1.425 69 H HN 0.177 nan 8.280 nan 0.000 0.606 70 K N 1.949 122.488 120.400 0.232 0.000 2.350 70 K HA 0.106 4.426 4.320 0.000 0.000 0.279 70 K C 0.301 177.079 176.600 0.296 0.000 1.027 70 K CA -0.200 56.202 56.287 0.192 0.000 0.969 70 K CB 0.501 33.081 32.500 0.132 0.000 0.954 70 K HN 0.342 nan 8.250 nan 0.000 0.474 71 L N 2.138 123.473 121.223 0.186 0.000 2.464 71 L HA 0.219 4.559 4.340 0.000 0.000 0.224 71 L C 1.213 178.213 176.870 0.217 0.000 1.219 71 L CA 1.099 56.053 54.840 0.190 0.000 0.831 71 L CB 0.099 42.194 42.059 0.061 0.000 1.284 71 L HN 0.947 nan 8.230 nan 0.000 0.522 72 G N -0.065 108.854 108.800 0.198 0.000 2.614 72 G HA2 -0.421 3.539 3.960 0.000 0.000 0.303 72 G HA3 -0.421 3.539 3.960 0.000 0.000 0.303 72 G C 0.489 175.576 174.900 0.311 0.000 1.270 72 G CA 0.806 46.024 45.100 0.196 0.000 0.988 72 G HN 0.982 nan 8.290 nan 0.000 0.551 73 E N -2.458 117.826 120.200 0.141 0.000 3.540 73 E HA -0.302 4.048 4.350 0.000 0.000 0.294 73 E C 1.172 177.581 176.600 -0.317 0.000 0.793 73 E CA 2.253 58.635 56.400 -0.030 0.000 0.971 73 E CB -0.650 29.074 29.700 0.040 0.000 1.493 73 E HN 0.583 nan 8.360 nan 0.000 0.464 74 F N -1.617 118.349 119.950 0.027 0.000 2.880 74 F HA 0.379 4.906 4.527 0.000 0.000 0.346 74 F C 0.672 176.480 175.800 0.013 0.000 1.054 74 F CA 0.293 58.304 58.000 0.018 0.000 1.151 74 F CB 0.664 39.678 39.000 0.022 0.000 1.066 74 F HN 0.036 nan 8.300 nan 0.000 0.566 75 A N 2.394 125.316 122.820 0.170 0.000 2.260 75 A HA 0.633 4.953 4.320 0.000 0.000 0.312 75 A C -2.507 175.090 177.584 0.021 0.000 1.321 75 A CA -1.428 50.653 52.037 0.073 0.000 0.928 75 A CB -0.471 18.558 19.000 0.048 0.000 1.158 75 A HN -0.117 nan 8.150 nan 0.000 0.542 76 P HA 0.305 nan 4.420 nan 0.000 0.276 76 P C 0.643 177.925 177.300 -0.029 0.000 1.230 76 P CA -0.069 63.021 63.100 -0.017 0.000 0.776 76 P CB 1.150 32.845 31.700 -0.009 0.000 0.888 77 T N 1.957 116.491 114.554 -0.034 0.000 4.776 77 T HA 0.055 4.405 4.350 0.000 0.000 0.241 77 T C 0.369 175.049 174.700 -0.035 0.000 0.809 77 T CA -0.354 61.717 62.100 -0.048 0.000 1.951 77 T CB -0.300 68.542 68.868 -0.043 0.000 1.929 77 T HN 0.457 nan 8.240 nan 0.000 0.316 78 R N 3.586 124.070 120.500 -0.027 0.000 2.695 78 R HA -0.056 4.284 4.340 0.000 0.000 0.304 78 R C -0.648 175.666 176.300 0.023 0.000 0.836 78 R CA 0.304 56.398 56.100 -0.009 0.000 1.135 78 R CB -1.728 28.565 30.300 -0.011 0.000 0.882 78 R HN 0.582 nan 8.270 nan 0.000 0.413 79 T N 2.829 117.396 114.554 0.022 0.000 2.729 79 T HA 0.325 4.675 4.350 0.000 0.000 0.296 79 T C -0.405 174.347 174.700 0.087 0.000 0.928 79 T CA -0.544 61.578 62.100 0.036 0.000 1.045 79 T CB 0.337 69.204 68.868 -0.001 0.000 0.902 79 T HN 0.612 nan 8.240 nan 0.000 0.500 80 Y N 2.078 122.355 120.300 -0.038 0.000 2.477 80 Y HA 0.578 5.128 4.550 0.000 0.000 0.347 80 Y C 0.225 176.109 175.900 -0.027 0.000 0.981 80 Y CA -1.551 56.524 58.100 -0.041 0.000 1.033 80 Y CB 2.022 40.463 38.460 -0.031 0.000 1.245 80 Y HN 0.641 nan 8.280 nan 0.000 0.455 81 R N 3.544 123.557 120.500 -0.812 0.000 2.559 81 R HA 0.366 4.706 4.340 0.000 0.000 0.448 81 R C -0.232 175.660 176.300 -0.681 0.000 0.953 81 R CA 0.208 55.960 56.100 -0.581 0.000 1.086 81 R CB 0.566 30.705 30.300 -0.269 0.000 1.491 81 R HN 1.084 nan 8.270 nan 0.000 0.597 82 G N 0.088 108.081 108.800 -1.345 0.000 2.819 82 G HA2 -0.281 3.679 3.960 0.000 0.000 0.682 82 G HA3 -0.281 3.679 3.960 0.000 0.000 0.682 82 G C 0.040 174.873 174.900 -0.111 0.000 1.481 82 G CA -0.251 44.600 45.100 -0.415 0.000 0.904 82 G HN 0.620 nan 8.290 nan 0.000 0.563 83 H N 0.382 119.411 119.070 -0.067 0.000 2.595 83 H HA 0.341 4.897 4.556 0.000 0.000 0.265 83 H C 1.710 177.021 175.328 -0.029 0.000 0.953 83 H CA 0.191 56.224 56.048 -0.026 0.000 1.197 83 H CB 0.878 30.661 29.762 0.036 0.000 1.438 83 H HN 0.716 nan 8.280 nan 0.000 0.531 84 G N 1.682 110.541 108.800 0.098 0.000 2.504 84 G HA2 0.346 4.306 3.960 0.000 0.000 0.326 84 G HA3 0.346 4.306 3.960 0.000 0.000 0.326 84 G C -0.375 174.536 174.900 0.018 0.000 1.073 84 G CA -0.472 44.655 45.100 0.046 0.000 1.030 84 G HN 0.111 nan 8.290 nan 0.000 0.448 85 K N 0.000 120.409 120.400 0.016 0.000 2.780 85 K HA 0.000 4.320 4.320 0.000 0.000 0.191 85 K CA 0.000 56.290 56.287 0.005 0.000 0.838 85 K CB 0.000 32.503 32.500 0.005 0.000 1.064 85 K HN 0.000 nan 8.250 nan 0.000 0.543