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 2wrk_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 V N 3.132 123.008 119.914 -0.063 0.000 2.442 2 V HA 0.161 4.281 4.120 0.000 0.000 0.272 2 V C -0.139 175.876 176.094 -0.131 0.000 0.989 2 V CA 0.831 63.057 62.300 -0.124 0.000 1.123 2 V CB -0.514 31.204 31.823 -0.175 0.000 1.008 2 V HN 0.787 nan 8.190 nan 0.000 0.469 3 K N 6.697 127.026 120.400 -0.118 0.000 2.185 3 K HA 0.507 4.827 4.320 0.000 0.000 0.269 3 K C -0.295 176.228 176.600 -0.127 0.000 0.987 3 K CA -0.623 55.606 56.287 -0.097 0.000 0.865 3 K CB 1.967 34.430 32.500 -0.060 0.000 1.090 3 K HN 0.672 nan 8.250 nan 0.000 0.450 4 I N 6.196 126.699 120.570 -0.111 0.000 2.278 4 I HA 0.058 4.228 4.170 0.000 0.000 0.296 4 I C 0.880 176.952 176.117 -0.075 0.000 1.121 4 I CA 0.019 61.251 61.300 -0.113 0.000 1.267 4 I CB -0.270 37.686 38.000 -0.073 0.000 1.447 4 I HN 0.576 nan 8.210 nan 0.000 0.509 5 R N 4.953 125.408 120.500 -0.074 0.000 3.307 5 R HA 0.747 5.087 4.340 0.000 0.000 0.227 5 R C -1.308 174.971 176.300 -0.036 0.000 1.645 5 R CA -0.967 55.103 56.100 -0.050 0.000 1.015 5 R CB 0.757 31.037 30.300 -0.033 0.000 1.832 5 R HN 0.147 nan 8.270 nan 0.000 0.533 6 L N 0.248 121.469 121.223 -0.003 0.000 2.334 6 L HA 0.651 4.991 4.340 0.000 0.000 0.276 6 L C -0.958 175.973 176.870 0.101 0.000 1.014 6 L CA -0.465 54.416 54.840 0.068 0.000 0.815 6 L CB 1.744 43.838 42.059 0.058 0.000 1.268 6 L HN 0.885 nan 8.230 nan 0.000 0.428 7 A N 4.113 126.969 122.820 0.061 0.000 2.330 7 A HA 0.677 4.997 4.320 0.000 0.000 0.313 7 A C -0.525 176.814 177.584 -0.410 0.000 1.124 7 A CA -0.690 51.248 52.037 -0.166 0.000 0.774 7 A CB 0.851 19.710 19.000 -0.236 0.000 1.198 7 A HN 0.646 nan 8.150 nan 0.000 0.465 8 R N 2.436 122.653 120.500 -0.471 0.000 2.254 8 R HA 0.591 4.931 4.340 0.000 0.000 0.318 8 R C -1.062 174.949 176.300 -0.481 0.000 1.031 8 R CA -0.018 55.703 56.100 -0.632 0.000 0.905 8 R CB 0.301 30.301 30.300 -0.500 0.000 1.050 8 R HN 0.652 nan 8.270 nan 0.000 0.456 9 F N 1.312 121.188 119.950 -0.123 0.000 3.162 9 F HA 0.500 5.027 4.527 0.000 0.000 0.171 9 F C 1.530 177.294 175.800 -0.059 0.000 1.616 9 F CA 0.253 58.224 58.000 -0.049 0.000 0.939 9 F CB -0.694 38.313 39.000 0.012 0.000 1.924 9 F HN 0.762 nan 8.300 nan 0.000 0.267 10 G N 0.479 109.392 108.800 0.188 0.000 2.582 10 G HA2 -0.157 3.803 3.960 0.000 0.000 0.288 10 G HA3 -0.157 3.803 3.960 0.000 0.000 0.288 10 G C -0.193 174.699 174.900 -0.014 0.000 1.247 10 G CA 0.212 45.299 45.100 -0.021 0.000 0.972 10 G HN 0.821 nan 8.290 nan 0.000 0.557 11 S N -0.771 114.920 115.700 -0.016 0.000 2.874 11 S HA 0.658 5.128 4.470 0.000 0.000 0.318 11 S C 0.043 174.644 174.600 0.000 0.000 1.109 11 S CA -0.198 57.998 58.200 -0.008 0.000 0.878 11 S CB 1.720 64.914 63.200 -0.010 0.000 1.307 11 S HN 0.877 nan 8.310 nan 0.000 0.592 12 K N 0.190 120.587 120.400 -0.005 0.000 2.202 12 K HA 0.109 4.429 4.320 0.000 0.000 0.264 12 K C -0.207 176.407 176.600 0.023 0.000 1.010 12 K CA -0.015 56.240 56.287 -0.053 0.000 0.940 12 K CB 0.011 32.475 32.500 -0.059 0.000 0.983 12 K HN 0.711 nan 8.250 nan 0.000 0.475 13 H N 0.075 119.164 119.070 0.031 0.000 3.056 13 H HA -0.234 4.322 4.556 0.000 0.000 0.281 13 H C -0.489 174.870 175.328 0.052 0.000 1.097 13 H CA 1.474 57.545 56.048 0.037 0.000 1.182 13 H CB -1.044 28.734 29.762 0.027 0.000 1.312 13 H HN 0.616 nan 8.280 nan 0.000 0.338 14 N N -0.205 118.579 118.700 0.140 0.000 2.646 14 N HA 0.195 4.935 4.740 0.000 0.000 0.303 14 N C -2.949 172.709 175.510 0.246 0.000 1.921 14 N CA -1.357 51.795 53.050 0.171 0.000 0.872 14 N CB 0.734 39.289 38.487 0.115 0.000 1.327 14 N HN -0.069 nan 8.380 nan 0.000 0.492 15 P HA -0.010 nan 4.420 nan 0.000 0.263 15 P C -1.033 176.355 177.300 0.146 0.000 1.168 15 P CA 0.856 64.005 63.100 0.082 0.000 0.759 15 P CB 0.256 32.021 31.700 0.109 0.000 0.782 16 H N 1.325 120.299 119.070 -0.161 0.000 3.275 16 H HA 0.333 4.889 4.556 0.000 0.000 0.326 16 H C -0.809 174.461 175.328 -0.097 0.000 1.096 16 H CA -0.226 55.807 56.048 -0.025 0.000 1.579 16 H CB 0.068 29.853 29.762 0.039 0.000 1.834 16 H HN 0.304 nan 8.280 nan 0.000 0.510 17 Y N 1.126 121.497 120.300 0.119 0.000 2.335 17 Y HA 0.461 5.011 4.550 0.000 0.000 0.323 17 Y C 0.711 176.695 175.900 0.139 0.000 1.224 17 Y CA -0.630 57.526 58.100 0.092 0.000 1.241 17 Y CB 1.050 39.614 38.460 0.174 0.000 1.235 17 Y HN 0.359 nan 8.280 nan 0.000 0.492 18 R N 2.529 123.131 120.500 0.171 0.000 2.439 18 R HA 0.441 4.781 4.340 0.000 0.000 0.310 18 R C -1.495 174.858 176.300 0.088 0.000 0.955 18 R CA -0.674 55.533 56.100 0.179 0.000 0.853 18 R CB 0.535 30.957 30.300 0.202 0.000 1.171 18 R HN 0.573 nan 8.270 nan 0.000 0.449 19 I N 5.923 126.539 120.570 0.077 0.000 2.389 19 I HA 0.084 4.254 4.170 0.000 0.000 0.295 19 I C 0.090 176.155 176.117 -0.086 0.000 1.117 19 I CA 0.199 61.494 61.300 -0.009 0.000 1.317 19 I CB 0.232 38.213 38.000 -0.031 0.000 1.431 19 I HN 0.293 nan 8.210 nan 0.000 0.521 20 V N 7.857 127.692 119.914 -0.131 0.000 2.823 20 V HA 0.505 4.625 4.120 0.000 0.000 0.312 20 V C -0.748 175.225 176.094 -0.203 0.000 1.072 20 V CA -0.778 61.371 62.300 -0.251 0.000 0.937 20 V CB 2.860 34.433 31.823 -0.417 0.000 1.013 20 V HN 0.418 nan 8.190 nan 0.000 0.430 21 V N 6.587 126.344 119.914 -0.261 0.000 2.348 21 V HA 0.728 4.848 4.120 0.000 0.000 0.270 21 V C -0.052 175.859 176.094 -0.305 0.000 1.037 21 V CA 0.848 62.928 62.300 -0.366 0.000 0.872 21 V CB 0.922 32.299 31.823 -0.744 0.000 1.002 21 V HN 1.181 nan 8.190 nan 0.000 0.464 22 T N 4.218 118.651 114.554 -0.203 0.000 2.906 22 T HA 0.322 4.672 4.350 0.000 0.000 0.295 22 T C -0.774 173.863 174.700 -0.106 0.000 1.075 22 T CA -0.620 61.418 62.100 -0.103 0.000 1.005 22 T CB 1.661 70.532 68.868 0.006 0.000 1.136 22 T HN 0.865 nan 8.240 nan 0.000 0.498 23 D N 1.425 121.786 120.400 -0.066 0.000 2.423 23 D HA 0.235 4.875 4.640 0.000 0.000 0.238 23 D C 1.324 177.602 176.300 -0.036 0.000 1.142 23 D CA 0.361 54.329 54.000 -0.054 0.000 0.884 23 D CB 1.551 42.335 40.800 -0.026 0.000 1.199 23 D HN 0.661 nan 8.370 nan 0.000 0.438 24 A N 5.040 127.839 122.820 -0.035 0.000 1.908 24 A HA -0.183 4.137 4.320 0.000 0.000 0.218 24 A C 1.937 179.515 177.584 -0.011 0.000 1.181 24 A CA 1.103 53.126 52.037 -0.023 0.000 0.627 24 A CB -0.238 18.748 19.000 -0.022 0.000 0.818 24 A HN 0.713 nan 8.150 nan 0.000 0.445 25 R N -0.541 119.954 120.500 -0.008 0.000 2.343 25 R HA 0.071 4.411 4.340 0.000 0.000 0.202 25 R C 0.417 176.720 176.300 0.004 0.000 1.023 25 R CA -0.032 56.068 56.100 -0.001 0.000 1.084 25 R CB -0.063 30.236 30.300 -0.000 0.000 0.956 25 R HN 0.329 nan 8.270 nan 0.000 0.478 26 R N 1.802 122.306 120.500 0.006 0.000 2.517 26 R HA 0.181 4.521 4.340 0.000 0.000 0.250 26 R C 0.511 176.821 176.300 0.017 0.000 1.213 26 R CA -0.265 55.843 56.100 0.015 0.000 1.146 26 R CB 0.376 30.691 30.300 0.025 0.000 1.279 26 R HN 0.063 nan 8.270 nan 0.000 0.597 27 K N 0.116 120.529 120.400 0.023 0.000 2.139 27 K HA 0.280 4.600 4.320 0.000 0.000 0.243 27 K C 0.860 177.478 176.600 0.030 0.000 0.983 27 K CA -0.633 55.667 56.287 0.023 0.000 0.890 27 K CB 1.526 34.040 32.500 0.022 0.000 1.090 27 K HN 0.411 nan 8.250 nan 0.000 0.445 28 R N 0.333 120.848 120.500 0.026 0.000 2.113 28 R HA -0.193 4.147 4.340 0.000 0.000 0.244 28 R C -0.042 176.273 176.300 0.025 0.000 1.142 28 R CA 2.477 58.591 56.100 0.023 0.000 0.953 28 R CB -0.051 30.259 30.300 0.018 0.000 0.860 28 R HN 0.705 nan 8.270 nan 0.000 0.438 29 D N -0.563 119.862 120.400 0.041 0.000 2.643 29 D HA 0.210 4.850 4.640 0.000 0.000 0.244 29 D C 0.081 176.445 176.300 0.106 0.000 1.257 29 D CA 0.182 54.234 54.000 0.086 0.000 0.831 29 D CB 0.831 41.706 40.800 0.125 0.000 1.043 29 D HN 0.388 nan 8.370 nan 0.000 0.488 30 G N 0.094 108.936 108.800 0.071 0.000 2.509 30 G HA2 0.150 4.110 3.960 0.000 0.000 0.269 30 G HA3 0.150 4.110 3.960 0.000 0.000 0.269 30 G C 0.028 174.934 174.900 0.011 0.000 1.416 30 G CA -0.685 44.437 45.100 0.038 0.000 1.052 30 G HN 0.096 nan 8.290 nan 0.000 0.542 31 K N -0.150 120.242 120.400 -0.012 0.000 2.451 31 K HA 0.134 4.454 4.320 0.000 0.000 0.280 31 K C -0.769 175.875 176.600 0.072 0.000 1.020 31 K CA 0.013 56.273 56.287 -0.044 0.000 1.008 31 K CB -0.007 32.485 32.500 -0.014 0.000 0.917 31 K HN 0.542 nan 8.250 nan 0.000 0.478 32 Y N 2.910 123.241 120.300 0.052 0.000 2.364 32 Y HA 0.332 4.882 4.550 0.000 0.000 0.340 32 Y C 0.776 176.690 175.900 0.023 0.000 0.975 32 Y CA -1.673 56.445 58.100 0.031 0.000 1.089 32 Y CB 0.795 39.287 38.460 0.053 0.000 1.192 32 Y HN 0.335 nan 8.280 nan 0.000 0.454 33 I N 1.200 121.882 120.570 0.187 0.000 2.502 33 I HA -0.164 4.006 4.170 0.000 0.000 0.258 33 I C 0.557 176.753 176.117 0.132 0.000 1.172 33 I CA 1.513 62.873 61.300 0.100 0.000 1.430 33 I CB -1.242 36.713 38.000 -0.074 0.000 1.086 33 I HN 0.932 nan 8.210 nan 0.000 0.440 34 E N 0.481 120.705 120.200 0.040 0.000 3.546 34 E HA 0.037 4.387 4.350 0.000 0.000 0.348 34 E C -0.811 175.622 176.600 -0.278 0.000 1.092 34 E CA -0.445 55.948 56.400 -0.011 0.000 0.878 34 E CB 1.020 30.831 29.700 0.186 0.000 1.210 34 E HN 0.123 nan 8.360 nan 0.000 0.497 35 K N 5.038 125.226 120.400 -0.352 0.000 2.270 35 K HA 0.367 4.687 4.320 0.000 0.000 0.276 35 K C 0.715 177.266 176.600 -0.082 0.000 1.023 35 K CA -0.023 56.068 56.287 -0.326 0.000 0.955 35 K CB 0.431 32.831 32.500 -0.167 0.000 0.975 35 K HN 0.531 nan 8.250 nan 0.000 0.471 36 I N -0.065 120.469 120.570 -0.061 0.000 3.820 36 I HA 0.441 4.611 4.170 0.000 0.000 0.323 36 I C -0.056 176.031 176.117 -0.050 0.000 1.482 36 I CA -0.663 60.630 61.300 -0.013 0.000 1.048 36 I CB 0.969 38.997 38.000 0.047 0.000 1.436 36 I HN 0.694 nan 8.210 nan 0.000 0.575 37 G N 1.523 110.294 108.800 -0.049 0.000 2.340 37 G HA2 0.386 4.346 3.960 0.000 0.000 0.300 37 G HA3 0.386 4.346 3.960 0.000 0.000 0.300 37 G C -1.921 172.992 174.900 0.023 0.000 1.488 37 G CA -0.496 44.533 45.100 -0.118 0.000 0.878 37 G HN 0.338 nan 8.290 nan 0.000 0.618 38 Y N -1.098 119.246 120.300 0.074 0.000 2.605 38 Y HA 0.905 5.455 4.550 0.000 0.000 0.343 38 Y C -1.110 174.898 175.900 0.180 0.000 1.036 38 Y CA -2.829 55.353 58.100 0.138 0.000 1.065 38 Y CB 1.890 40.437 38.460 0.145 0.000 1.288 38 Y HN 1.096 nan 8.280 nan 0.000 0.481 39 Y N 1.253 121.761 120.300 0.346 0.000 2.399 39 Y HA 0.428 4.978 4.550 0.000 0.000 0.327 39 Y C -1.984 174.036 175.900 0.199 0.000 1.111 39 Y CA -1.529 56.698 58.100 0.212 0.000 1.047 39 Y CB 1.792 40.303 38.460 0.085 0.000 1.259 39 Y HN 0.835 nan 8.280 nan 0.000 0.434 40 D N 9.003 129.146 120.400 -0.428 0.000 2.473 40 D HA 0.329 4.969 4.640 0.000 0.000 0.226 40 D C -1.836 174.034 176.300 -0.716 0.000 1.089 40 D CA -2.602 51.078 54.000 -0.533 0.000 0.883 40 D CB 1.691 42.358 40.800 -0.222 0.000 1.029 40 D HN 0.406 nan 8.370 nan 0.000 0.517 41 P HA -0.170 nan 4.420 nan 0.000 0.218 41 P C 0.671 177.886 177.300 -0.143 0.000 1.146 41 P CA 0.859 63.693 63.100 -0.443 0.000 0.813 41 P CB 0.338 32.016 31.700 -0.037 0.000 0.778 42 R N -0.324 120.091 120.500 -0.143 0.000 2.359 42 R HA 0.125 4.465 4.340 0.000 0.000 0.231 42 R C 0.286 176.520 176.300 -0.111 0.000 0.913 42 R CA -0.306 55.742 56.100 -0.086 0.000 1.075 42 R CB -0.251 30.028 30.300 -0.034 0.000 1.087 42 R HN 0.009 nan 8.270 nan 0.000 0.515 43 K N 1.007 121.342 120.400 -0.108 0.000 3.356 43 K HA -0.156 4.164 4.320 0.000 0.000 0.270 43 K C 0.241 176.800 176.600 -0.068 0.000 0.901 43 K CA 1.317 57.532 56.287 -0.121 0.000 0.688 43 K CB -1.877 30.256 32.500 -0.612 0.000 1.460 43 K HN 0.373 nan 8.250 nan 0.000 0.458 44 T N -2.412 112.144 114.554 0.004 0.000 3.332 44 T HA 0.268 4.618 4.350 0.000 0.000 0.246 44 T C 0.154 174.890 174.700 0.061 0.000 0.943 44 T CA 0.132 62.246 62.100 0.024 0.000 0.922 44 T CB 0.380 69.277 68.868 0.048 0.000 1.086 44 T HN 0.397 nan 8.240 nan 0.000 0.590 45 T N 0.642 115.246 114.554 0.084 0.000 3.230 45 T HA 0.281 4.631 4.350 0.000 0.000 0.390 45 T C -2.409 172.399 174.700 0.180 0.000 1.761 45 T CA -0.759 61.408 62.100 0.111 0.000 1.129 45 T CB 1.458 70.396 68.868 0.116 0.000 1.583 45 T HN -0.137 nan 8.240 nan 0.000 0.480 46 P HA -0.077 nan 4.420 nan 0.000 0.218 46 P C 0.058 177.556 177.300 0.330 0.000 1.152 46 P CA 1.339 64.567 63.100 0.213 0.000 0.857 46 P CB 0.005 31.788 31.700 0.139 0.000 0.787 47 D N 0.077 120.637 120.400 0.266 0.000 2.557 47 D HA 0.038 4.678 4.640 0.000 0.000 0.236 47 D C 1.024 177.504 176.300 0.300 0.000 1.154 47 D CA -0.324 53.825 54.000 0.248 0.000 0.985 47 D CB -0.403 40.537 40.800 0.234 0.000 1.010 47 D HN 0.450 nan 8.370 nan 0.000 0.516 48 W N 1.618 123.000 121.300 0.137 0.000 3.256 48 W HA 0.313 4.973 4.660 0.000 0.000 0.269 48 W C -0.493 176.141 176.519 0.192 0.000 1.310 48 W CA -0.414 56.987 57.345 0.093 0.000 1.673 48 W CB -0.186 29.282 29.460 0.013 0.000 1.115 48 W HN 0.037 nan 8.180 nan 0.000 0.686 49 L N 1.181 122.241 121.223 -0.272 0.000 2.905 49 L HA 0.406 4.746 4.340 0.000 0.000 0.260 49 L C -1.162 175.487 176.870 -0.368 0.000 0.933 49 L CA -0.795 53.869 54.840 -0.294 0.000 1.034 49 L CB 1.108 42.801 42.059 -0.611 0.000 1.550 49 L HN -0.045 nan 8.230 nan 0.000 0.480 50 K N 3.516 123.597 120.400 -0.532 0.000 2.400 50 K HA 0.965 5.285 4.320 0.000 0.000 0.246 50 K C -1.947 174.363 176.600 -0.483 0.000 0.995 50 K CA -0.731 55.219 56.287 -0.562 0.000 0.840 50 K CB 2.525 34.550 32.500 -0.791 0.000 1.293 50 K HN 0.448 nan 8.250 nan 0.000 0.445 51 V N 1.585 121.309 119.914 -0.317 0.000 3.023 51 V HA 0.094 4.214 4.120 0.000 0.000 0.294 51 V C -1.630 174.370 176.094 -0.156 0.000 1.324 51 V CA -0.971 61.197 62.300 -0.220 0.000 0.979 51 V CB 1.979 33.698 31.823 -0.174 0.000 1.093 51 V HN 0.901 nan 8.190 nan 0.000 0.434 52 D N 2.930 123.261 120.400 -0.114 0.000 2.453 52 D HA 0.248 4.888 4.640 0.000 0.000 0.223 52 D C 1.198 177.455 176.300 -0.071 0.000 1.183 52 D CA 0.167 54.119 54.000 -0.081 0.000 0.933 52 D CB 1.392 42.159 40.800 -0.055 0.000 1.038 52 D HN 0.424 nan 8.370 nan 0.000 0.513 53 V N 2.506 122.371 119.914 -0.081 0.000 2.231 53 V HA -0.267 3.853 4.120 0.000 0.000 0.250 53 V C 2.040 178.091 176.094 -0.072 0.000 1.058 53 V CA 1.350 63.599 62.300 -0.086 0.000 1.022 53 V CB -0.727 31.048 31.823 -0.080 0.000 0.640 53 V HN 0.385 nan 8.190 nan 0.000 0.445 54 E N 0.495 120.658 120.200 -0.063 0.000 2.103 54 E HA -0.284 4.066 4.350 0.000 0.000 0.229 54 E C 2.405 178.973 176.600 -0.054 0.000 1.061 54 E CA 2.499 58.863 56.400 -0.059 0.000 0.916 54 E CB -0.526 29.135 29.700 -0.065 0.000 0.806 54 E HN 0.578 nan 8.360 nan 0.000 0.489 55 R N -0.044 120.418 120.500 -0.064 0.000 2.082 55 R HA -0.081 4.259 4.340 0.000 0.000 0.234 55 R C 2.390 178.713 176.300 0.039 0.000 1.136 55 R CA 1.321 57.376 56.100 -0.075 0.000 0.935 55 R CB -1.351 28.907 30.300 -0.071 0.000 0.842 55 R HN 0.309 nan 8.270 nan 0.000 0.430 56 A N 1.811 124.676 122.820 0.075 0.000 1.985 56 A HA -0.281 4.039 4.320 0.000 0.000 0.223 56 A C 2.317 179.936 177.584 0.058 0.000 1.189 56 A CA 2.099 54.199 52.037 0.105 0.000 0.658 56 A CB -0.524 18.465 19.000 -0.017 0.000 0.820 56 A HN 0.336 nan 8.150 nan 0.000 0.464 57 R N -2.446 118.044 120.500 -0.017 0.000 2.062 57 R HA -0.116 4.224 4.340 0.000 0.000 0.231 57 R C 2.232 178.528 176.300 -0.007 0.000 1.136 57 R CA 1.533 57.599 56.100 -0.056 0.000 0.948 57 R CB -0.771 29.483 30.300 -0.075 0.000 0.845 57 R HN 0.709 nan 8.270 nan 0.000 0.430 58 Y N 0.677 120.900 120.300 -0.128 0.000 2.002 58 Y HA -0.364 4.186 4.550 0.000 0.000 0.268 58 Y C 2.031 177.872 175.900 -0.099 0.000 1.177 58 Y CA 1.783 59.771 58.100 -0.186 0.000 1.111 58 Y CB -0.855 37.389 38.460 -0.359 0.000 0.952 58 Y HN 0.114 nan 8.280 nan 0.000 0.491 59 W N 0.409 121.772 121.300 0.105 0.000 2.302 59 W HA -0.316 4.344 4.660 0.000 0.000 0.320 59 W C 2.542 178.979 176.519 -0.137 0.000 1.241 59 W CA 1.306 58.641 57.345 -0.016 0.000 1.264 59 W CB -0.651 28.862 29.460 0.088 0.000 1.154 59 W HN 0.173 nan 8.180 nan 0.000 0.483 60 L N 0.273 121.583 121.223 0.145 0.000 2.079 60 L HA -0.222 4.118 4.340 0.000 0.000 0.210 60 L C 2.378 179.238 176.870 -0.017 0.000 1.081 60 L CA 1.573 56.441 54.840 0.047 0.000 0.752 60 L CB -0.989 41.065 42.059 -0.009 0.000 0.896 60 L HN -0.004 nan 8.230 nan 0.000 0.433 61 S N -0.589 115.051 115.700 -0.099 0.000 2.906 61 S HA 0.073 4.543 4.470 0.000 0.000 0.234 61 S C 0.745 175.225 174.600 -0.200 0.000 0.973 61 S CA 0.336 58.447 58.200 -0.148 0.000 1.036 61 S CB -0.381 62.709 63.200 -0.184 0.000 0.798 61 S HN 0.298 nan 8.310 nan 0.000 0.498 62 V N -4.792 115.045 119.914 -0.128 0.000 3.663 62 V HA 0.715 4.835 4.120 0.000 0.000 0.353 62 V C 0.828 176.931 176.094 0.015 0.000 1.551 62 V CA -0.283 61.967 62.300 -0.085 0.000 1.331 62 V CB -0.402 31.339 31.823 -0.137 0.000 1.059 62 V HN 0.728 nan 8.190 nan 0.000 0.502 63 G N 0.327 109.135 108.800 0.014 0.000 2.138 63 G HA2 0.151 4.111 3.960 0.000 0.000 0.193 63 G HA3 0.151 4.111 3.960 0.000 0.000 0.193 63 G C 0.327 175.239 174.900 0.019 0.000 0.998 63 G CA 0.031 45.142 45.100 0.018 0.000 0.668 63 G HN 1.899 nan 8.290 nan 0.000 0.516 64 A N 0.151 122.994 122.820 0.039 0.000 2.450 64 A HA 0.632 4.952 4.320 0.000 0.000 0.255 64 A C 0.464 178.053 177.584 0.009 0.000 1.096 64 A CA 0.292 52.336 52.037 0.012 0.000 0.778 64 A CB 0.389 19.427 19.000 0.064 0.000 1.031 64 A HN 0.305 nan 8.150 nan 0.000 0.494 65 Q N 3.191 122.981 119.800 -0.017 0.000 2.571 65 Q HA 0.286 4.626 4.340 0.000 0.000 0.243 65 Q C -2.591 173.404 176.000 -0.008 0.000 1.055 65 Q CA -1.889 53.912 55.803 -0.004 0.000 0.815 65 Q CB 1.419 30.150 28.738 -0.013 0.000 1.151 65 Q HN 0.591 nan 8.270 nan 0.000 0.519 66 P HA -0.001 nan 4.420 nan 0.000 0.268 66 P C -0.087 177.210 177.300 -0.006 0.000 1.205 66 P CA 0.057 63.164 63.100 0.011 0.000 0.771 66 P CB 0.843 32.586 31.700 0.071 0.000 0.858 67 T N 1.765 116.304 114.554 -0.026 0.000 2.748 67 T HA -0.000 4.350 4.350 0.000 0.000 0.304 67 T C 1.315 175.991 174.700 -0.041 0.000 1.041 67 T CA -0.142 61.937 62.100 -0.035 0.000 1.033 67 T CB 0.194 69.033 68.868 -0.047 0.000 0.995 67 T HN 0.415 nan 8.240 nan 0.000 0.536 68 D N 0.836 121.208 120.400 -0.046 0.000 2.077 68 D HA -0.105 4.535 4.640 0.000 0.000 0.193 68 D C 2.274 178.531 176.300 -0.072 0.000 0.989 68 D CA 1.586 55.553 54.000 -0.055 0.000 0.831 68 D CB -0.554 40.217 40.800 -0.049 0.000 0.979 68 D HN 0.648 nan 8.370 nan 0.000 0.449 69 T N -0.371 114.133 114.554 -0.084 0.000 3.098 69 T HA 0.045 4.395 4.350 0.000 0.000 0.266 69 T C 1.547 176.150 174.700 -0.161 0.000 1.145 69 T CA 1.256 63.284 62.100 -0.121 0.000 1.092 69 T CB -0.043 68.748 68.868 -0.129 0.000 0.908 69 T HN 0.123 nan 8.240 nan 0.000 0.526 70 A N 1.466 124.215 122.820 -0.118 0.000 1.850 70 A HA 0.172 4.492 4.320 0.000 0.000 0.212 70 A C 2.353 179.896 177.584 -0.068 0.000 1.208 70 A CA 1.235 53.204 52.037 -0.113 0.000 0.609 70 A CB -0.729 18.229 19.000 -0.069 0.000 0.860 70 A HN 0.535 nan 8.150 nan 0.000 0.448 71 R N -0.071 120.420 120.500 -0.014 0.000 2.112 71 R HA -0.239 4.101 4.340 0.000 0.000 0.242 71 R C 2.438 178.751 176.300 0.022 0.000 1.137 71 R CA 2.067 58.208 56.100 0.068 0.000 0.944 71 R CB -0.463 29.836 30.300 -0.002 0.000 0.857 71 R HN 0.520 nan 8.270 nan 0.000 0.435 72 R N 0.553 121.015 120.500 -0.062 0.000 2.159 72 R HA -0.222 4.118 4.340 0.000 0.000 0.252 72 R C 2.183 178.440 176.300 -0.071 0.000 1.144 72 R CA 2.327 58.382 56.100 -0.076 0.000 0.961 72 R CB -0.492 29.751 30.300 -0.095 0.000 0.877 72 R HN 0.412 nan 8.270 nan 0.000 0.444 73 L N 0.221 121.364 121.223 -0.133 0.000 2.131 73 L HA -0.092 4.248 4.340 0.000 0.000 0.206 73 L C 2.612 179.427 176.870 -0.093 0.000 1.087 73 L CA 0.519 55.249 54.840 -0.183 0.000 0.767 73 L CB -0.264 41.575 42.059 -0.367 0.000 0.917 73 L HN 0.263 nan 8.230 nan 0.000 0.441 74 L N -0.213 120.998 121.223 -0.020 0.000 2.012 74 L HA -0.266 4.074 4.340 0.000 0.000 0.210 74 L C 2.947 179.889 176.870 0.121 0.000 1.073 74 L CA 1.375 56.235 54.840 0.033 0.000 0.748 74 L CB -0.332 41.791 42.059 0.106 0.000 0.891 74 L HN 0.265 nan 8.230 nan 0.000 0.431 75 R N -0.086 120.593 120.500 0.299 0.000 2.070 75 R HA -0.264 4.076 4.340 0.000 0.000 0.232 75 R C 2.255 178.632 176.300 0.127 0.000 1.138 75 R CA 2.074 58.390 56.100 0.360 0.000 0.936 75 R CB -0.481 29.917 30.300 0.163 0.000 0.839 75 R HN 0.377 nan 8.270 nan 0.000 0.429 76 Q N -0.321 119.508 119.800 0.047 0.000 2.404 76 Q HA -0.215 4.125 4.340 0.000 0.000 0.214 76 Q C 1.494 177.478 176.000 -0.026 0.000 0.992 76 Q CA 1.689 57.497 55.803 0.008 0.000 0.899 76 Q CB -0.057 28.672 28.738 -0.015 0.000 0.921 76 Q HN 0.528 nan 8.270 nan 0.000 0.453 77 A N -0.622 122.175 122.820 -0.038 0.000 1.903 77 A HA 0.257 4.577 4.320 0.000 0.000 0.213 77 A C 1.649 179.208 177.584 -0.042 0.000 1.185 77 A CA 1.176 53.169 52.037 -0.074 0.000 0.628 77 A CB -0.065 18.876 19.000 -0.099 0.000 0.830 77 A HN 0.650 nan 8.150 nan 0.000 0.446 78 G N -2.153 106.642 108.800 -0.008 0.000 2.155 78 G HA2 -0.111 3.849 3.960 0.000 0.000 0.130 78 G HA3 -0.111 3.849 3.960 0.000 0.000 0.130 78 G C 0.683 175.568 174.900 -0.024 0.000 1.027 78 G CA 0.291 45.393 45.100 0.004 0.000 0.705 78 G HN 0.529 nan 8.290 nan 0.000 0.496 79 V N -0.079 119.792 119.914 -0.073 0.000 2.407 79 V HA -0.031 4.089 4.120 0.000 0.000 0.248 79 V C 2.299 178.194 176.094 -0.331 0.000 1.055 79 V CA 2.376 64.522 62.300 -0.255 0.000 1.049 79 V CB -0.645 30.909 31.823 -0.448 0.000 0.662 79 V HN 0.395 nan 8.190 nan 0.000 0.455 80 F N -0.684 119.252 119.950 -0.023 0.000 2.446 80 F HA 0.234 4.761 4.527 0.000 0.000 0.292 80 F C 1.480 177.271 175.800 -0.016 0.000 1.096 80 F CA -0.182 57.807 58.000 -0.019 0.000 1.438 80 F CB -0.178 38.810 39.000 -0.021 0.000 1.107 80 F HN -0.112 nan 8.300 nan 0.000 0.546 81 R N 2.593 123.187 120.500 0.156 0.000 2.523 81 R HA -0.109 4.231 4.340 0.000 0.000 0.281 81 R C 1.109 177.439 176.300 0.050 0.000 0.969 81 R CA 0.288 56.437 56.100 0.083 0.000 1.093 81 R CB 0.364 30.695 30.300 0.052 0.000 0.917 81 R HN 0.231 nan 8.270 nan 0.000 0.408 82 Q N 3.937 123.762 119.800 0.042 0.000 2.179 82 Q HA -0.005 4.335 4.340 0.000 0.000 0.213 82 Q C 0.098 176.106 176.000 0.013 0.000 0.833 82 Q CA -0.072 55.745 55.803 0.024 0.000 0.990 82 Q CB 0.504 29.259 28.738 0.029 0.000 1.132 82 Q HN 0.687 nan 8.270 nan 0.000 0.493 83 E N 1.192 121.399 120.200 0.013 0.000 4.094 83 E HA -0.322 4.028 4.350 0.000 0.000 0.198 83 E C 0.508 177.112 176.600 0.005 0.000 1.264 83 E CA 2.660 59.064 56.400 0.008 0.000 2.118 83 E CB -1.211 28.491 29.700 0.003 0.000 1.899 83 E HN 0.715 nan 8.360 nan 0.000 0.268 84 A N 0.000 122.822 122.820 0.003 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486