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 1n33_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 0.000 177.318 177.300 0.030 0.000 1.155 2 P CA 0.000 63.115 63.100 0.025 0.000 0.800 2 P CB 0.000 31.712 31.700 0.019 0.000 0.726 3 R N 0.630 121.152 120.500 0.036 0.000 2.239 3 R HA 0.443 4.783 4.340 0.000 0.000 0.332 3 R C 0.039 176.361 176.300 0.037 0.000 0.988 3 R CA -0.467 55.659 56.100 0.043 0.000 0.859 3 R CB 1.803 32.140 30.300 0.061 0.000 1.148 3 R HN 0.300 nan 8.270 nan 0.000 0.482 4 S N 4.882 120.601 115.700 0.032 0.000 2.955 4 S HA 0.187 4.657 4.470 0.000 0.000 0.294 4 S C 1.324 175.943 174.600 0.031 0.000 1.198 4 S CA -0.484 57.732 58.200 0.028 0.000 1.008 4 S CB -0.180 63.033 63.200 0.020 0.000 1.279 4 S HN 0.580 nan 8.310 nan 0.000 0.508 5 L N 3.462 124.708 121.223 0.039 0.000 2.022 5 L HA 0.293 4.633 4.340 0.000 0.000 0.204 5 L C 1.464 178.359 176.870 0.041 0.000 1.076 5 L CA 0.634 55.503 54.840 0.049 0.000 0.749 5 L CB -0.288 41.810 42.059 0.065 0.000 0.903 5 L HN 0.711 nan 8.230 nan 0.000 0.439 6 K N -0.613 119.808 120.400 0.036 0.000 7.848 6 K HA -0.115 4.205 4.320 0.000 0.000 0.429 6 K C -1.085 175.532 176.600 0.028 0.000 1.501 6 K CA 0.207 56.511 56.287 0.029 0.000 0.957 6 K CB -0.672 31.845 32.500 0.029 0.000 0.977 6 K HN 0.147 nan 8.250 nan 0.000 0.595 7 K N 0.692 121.108 120.400 0.027 0.000 2.901 7 K HA 0.509 4.829 4.320 0.000 0.000 0.199 7 K C -0.281 176.336 176.600 0.028 0.000 1.140 7 K CA -0.012 56.289 56.287 0.024 0.000 1.030 7 K CB 1.261 33.772 32.500 0.018 0.000 1.437 7 K HN 0.678 nan 8.250 nan 0.000 0.552 8 G N 1.198 110.021 108.800 0.038 0.000 3.541 8 G HA2 0.038 3.998 3.960 0.000 0.000 0.236 8 G HA3 0.038 3.998 3.960 0.000 0.000 0.236 8 G C -0.394 174.549 174.900 0.072 0.000 3.926 8 G CA -0.833 44.295 45.100 0.047 0.000 0.465 8 G HN 0.157 nan 8.290 nan 0.000 0.274 9 V N 0.450 120.401 119.914 0.062 0.000 3.233 9 V HA 0.226 4.346 4.120 0.000 0.000 0.290 9 V C 0.450 176.622 176.094 0.129 0.000 1.275 9 V CA 0.841 63.191 62.300 0.084 0.000 1.375 9 V CB 0.759 32.608 31.823 0.042 0.000 0.980 9 V HN 0.620 nan 8.190 nan 0.000 0.521 10 F N 3.148 123.104 119.950 0.010 0.000 2.551 10 F HA 0.728 5.255 4.527 0.000 0.000 0.316 10 F C -0.682 175.123 175.800 0.009 0.000 1.089 10 F CA -0.567 57.437 58.000 0.007 0.000 0.915 10 F CB 1.879 40.886 39.000 0.012 0.000 1.186 10 F HN 0.182 nan 8.300 nan 0.000 0.456 11 V N 4.671 123.881 119.914 -1.175 0.000 2.624 11 V HA 0.151 4.271 4.120 0.000 0.000 0.294 11 V C -1.158 174.328 176.094 -1.014 0.000 1.077 11 V CA -0.913 60.931 62.300 -0.759 0.000 0.905 11 V CB 1.426 33.053 31.823 -0.326 0.000 1.025 11 V HN 0.689 nan 8.190 nan 0.000 0.440 12 D N 4.148 124.104 120.400 -0.741 0.000 2.426 12 D HA 0.003 4.643 4.640 0.000 0.000 0.261 12 D C 1.401 177.466 176.300 -0.392 0.000 1.245 12 D CA 0.308 54.059 54.000 -0.414 0.000 0.917 12 D CB 0.952 41.786 40.800 0.055 0.000 1.123 12 D HN 0.691 nan 8.370 nan 0.000 0.508 13 D N 4.095 124.244 120.400 -0.419 0.000 2.191 13 D HA -0.307 4.333 4.640 0.000 0.000 0.195 13 D C 1.330 177.540 176.300 -0.149 0.000 1.003 13 D CA 1.251 55.094 54.000 -0.261 0.000 0.867 13 D CB -0.394 40.284 40.800 -0.204 0.000 0.926 13 D HN 0.598 nan 8.370 nan 0.000 0.450 14 H N 1.212 120.283 119.070 0.002 0.000 2.294 14 H HA -0.214 4.342 4.556 0.000 0.000 0.282 14 H C 2.359 177.690 175.328 0.005 0.000 1.128 14 H CA 2.199 58.261 56.048 0.024 0.000 1.161 14 H CB -0.782 29.022 29.762 0.069 0.000 1.354 14 H HN 0.388 nan 8.280 nan 0.000 0.474 15 L N -1.286 120.007 121.223 0.118 0.000 2.357 15 L HA 0.160 4.500 4.340 0.000 0.000 0.211 15 L C 2.421 179.271 176.870 -0.034 0.000 1.075 15 L CA 0.643 55.500 54.840 0.029 0.000 0.830 15 L CB -1.408 40.662 42.059 0.018 0.000 0.996 15 L HN 0.045 nan 8.230 nan 0.000 0.467 16 L N 0.826 122.017 121.223 -0.054 0.000 2.054 16 L HA -0.255 4.085 4.340 0.000 0.000 0.220 16 L C 2.571 179.403 176.870 -0.063 0.000 1.081 16 L CA 2.045 56.838 54.840 -0.078 0.000 0.780 16 L CB -0.720 41.269 42.059 -0.116 0.000 0.893 16 L HN 0.421 nan 8.230 nan 0.000 0.438 17 E N -0.415 119.755 120.200 -0.050 0.000 2.046 17 E HA -0.246 4.104 4.350 0.000 0.000 0.190 17 E C 2.189 178.768 176.600 -0.034 0.000 0.982 17 E CA 1.331 57.710 56.400 -0.036 0.000 0.800 17 E CB -0.347 29.339 29.700 -0.023 0.000 0.756 17 E HN 0.582 nan 8.360 nan 0.000 0.449 18 K N 1.196 121.577 120.400 -0.031 0.000 2.365 18 K HA -0.042 4.278 4.320 0.000 0.000 0.199 18 K C 1.935 178.483 176.600 -0.087 0.000 1.045 18 K CA 0.445 56.708 56.287 -0.041 0.000 0.962 18 K CB 0.265 32.751 32.500 -0.023 0.000 0.759 18 K HN -0.039 nan 8.250 nan 0.000 0.469 19 V N 1.213 121.055 119.914 -0.120 0.000 2.825 19 V HA -0.076 4.044 4.120 0.000 0.000 0.246 19 V C 1.687 177.696 176.094 -0.141 0.000 1.068 19 V CA 0.719 62.877 62.300 -0.236 0.000 1.088 19 V CB 0.013 31.672 31.823 -0.274 0.000 0.733 19 V HN 0.404 nan 8.190 nan 0.000 0.468 20 L N -0.906 120.278 121.223 -0.065 0.000 2.217 20 L HA 0.103 4.443 4.340 0.000 0.000 0.211 20 L C 2.029 178.898 176.870 -0.003 0.000 1.107 20 L CA 1.705 56.536 54.840 -0.016 0.000 0.783 20 L CB -1.270 40.777 42.059 -0.020 0.000 0.919 20 L HN 0.274 nan 8.230 nan 0.000 0.442 21 E N 0.680 120.870 120.200 -0.017 0.000 2.112 21 E HA -0.018 4.332 4.350 0.000 0.000 0.190 21 E C 2.227 178.832 176.600 0.008 0.000 0.979 21 E CA 0.923 57.319 56.400 -0.006 0.000 0.814 21 E CB -0.238 29.454 29.700 -0.013 0.000 0.762 21 E HN 0.545 nan 8.360 nan 0.000 0.460 22 L N 1.593 122.819 121.223 0.005 0.000 2.349 22 L HA -0.168 4.172 4.340 0.000 0.000 0.220 22 L C 1.750 178.675 176.870 0.092 0.000 1.130 22 L CA 0.490 55.356 54.840 0.044 0.000 0.791 22 L CB -0.547 41.537 42.059 0.042 0.000 0.918 22 L HN 0.137 nan 8.230 nan 0.000 0.444 23 N N 0.586 119.343 118.700 0.094 0.000 2.354 23 N HA -0.068 4.672 4.740 0.000 0.000 0.179 23 N C 1.991 177.523 175.510 0.038 0.000 1.021 23 N CA 1.261 54.359 53.050 0.081 0.000 0.887 23 N CB -0.072 38.465 38.487 0.082 0.000 0.974 23 N HN 0.317 nan 8.380 nan 0.000 0.437 24 A N 1.558 124.394 122.820 0.027 0.000 1.902 24 A HA -0.099 4.221 4.320 0.000 0.000 0.217 24 A C 2.001 179.592 177.584 0.012 0.000 1.181 24 A CA 1.416 53.462 52.037 0.015 0.000 0.623 24 A CB -0.224 18.781 19.000 0.009 0.000 0.818 24 A HN 0.107 nan 8.150 nan 0.000 0.443 25 K N -1.331 119.078 120.400 0.015 0.000 2.486 25 K HA 0.276 4.596 4.320 0.000 0.000 0.194 25 K C 1.267 177.873 176.600 0.009 0.000 1.033 25 K CA 0.842 57.135 56.287 0.010 0.000 1.004 25 K CB 0.089 32.595 32.500 0.010 0.000 0.798 25 K HN 0.664 nan 8.250 nan 0.000 0.495 26 G N -1.075 107.733 108.800 0.013 0.000 2.792 26 G HA2 -0.168 3.792 3.960 0.000 0.000 0.201 26 G HA3 -0.168 3.792 3.960 0.000 0.000 0.201 26 G C -0.195 174.709 174.900 0.007 0.000 1.322 26 G CA -0.201 44.902 45.100 0.005 0.000 0.910 26 G HN 0.162 nan 8.290 nan 0.000 0.535 27 E N -0.858 119.353 120.200 0.018 0.000 2.435 27 E HA 0.518 4.868 4.350 0.000 0.000 0.277 27 E C -0.603 176.026 176.600 0.048 0.000 1.106 27 E CA -0.470 55.950 56.400 0.034 0.000 0.868 27 E CB 1.615 31.300 29.700 -0.025 0.000 1.454 27 E HN 0.410 nan 8.360 nan 0.000 0.452 28 K N 0.337 120.779 120.400 0.070 0.000 1.754 28 K HA 0.592 4.912 4.320 0.000 0.000 0.264 28 K C -0.864 175.744 176.600 0.013 0.000 0.932 28 K CA -0.419 55.892 56.287 0.039 0.000 0.833 28 K CB 1.373 33.896 32.500 0.039 0.000 2.355 28 K HN 0.311 nan 8.250 nan 0.000 0.873 29 R N 1.497 121.995 120.500 -0.002 0.000 2.985 29 R HA 0.343 4.683 4.340 0.000 0.000 0.259 29 R C -1.291 174.987 176.300 -0.036 0.000 1.815 29 R CA -0.366 55.718 56.100 -0.026 0.000 1.278 29 R CB 0.620 30.904 30.300 -0.027 0.000 1.403 29 R HN 0.597 nan 8.270 nan 0.000 0.534 30 L N 2.381 123.579 121.223 -0.042 0.000 0.595 30 L HA -0.258 4.082 4.340 0.000 0.000 0.356 30 L C -0.771 176.058 176.870 -0.068 0.000 1.004 30 L CA 0.320 55.126 54.840 -0.058 0.000 1.223 30 L CB 0.124 42.144 42.059 -0.064 0.000 0.049 30 L HN 0.486 nan 8.230 nan 0.000 0.097 31 I N 1.905 122.424 120.570 -0.086 0.000 4.371 31 I HA 0.598 4.768 4.170 0.000 0.000 0.216 31 I C -0.392 175.633 176.117 -0.154 0.000 0.978 31 I CA 0.038 61.277 61.300 -0.103 0.000 1.572 31 I CB 0.939 38.879 38.000 -0.100 0.000 1.275 31 I HN 0.755 nan 8.210 nan 0.000 0.399 32 K N 0.435 120.736 120.400 -0.164 0.000 2.132 32 K HA 0.159 4.479 4.320 0.000 0.000 0.377 32 K C -1.042 175.421 176.600 -0.229 0.000 1.694 32 K CA -0.208 55.906 56.287 -0.289 0.000 1.105 32 K CB -0.300 31.844 32.500 -0.594 0.000 1.396 32 K HN 0.508 nan 8.250 nan 0.000 0.463 33 T N 0.389 114.873 114.554 -0.117 0.000 2.788 33 T HA 0.387 4.737 4.350 0.000 0.000 0.280 33 T C -0.368 174.313 174.700 -0.031 0.000 0.984 33 T CA -0.149 61.964 62.100 0.021 0.000 0.972 33 T CB 0.461 69.379 68.868 0.084 0.000 1.039 33 T HN 0.704 nan 8.240 nan 0.000 0.530 34 W N 0.286 121.641 121.300 0.091 0.000 2.121 34 W HA 0.291 4.951 4.660 0.000 0.000 0.275 34 W C 0.515 177.103 176.519 0.114 0.000 0.903 34 W CA -0.289 57.105 57.345 0.082 0.000 1.253 34 W CB 0.202 29.645 29.460 -0.028 0.000 1.016 34 W HN 0.468 nan 8.180 nan 0.000 0.537 35 S N 2.062 117.969 115.700 0.345 0.000 3.208 35 S HA 0.067 4.537 4.470 0.000 0.000 0.195 35 S C 1.459 176.212 174.600 0.255 0.000 1.394 35 S CA -0.407 57.988 58.200 0.324 0.000 1.127 35 S CB -0.113 63.349 63.200 0.436 0.000 1.282 35 S HN 0.206 nan 8.310 nan 0.000 0.513 36 R N 2.058 122.690 120.500 0.219 0.000 2.316 36 R HA -0.173 4.167 4.340 0.000 0.000 0.232 36 R C 1.675 178.084 176.300 0.182 0.000 1.137 36 R CA 1.226 57.433 56.100 0.179 0.000 1.012 36 R CB -0.567 29.829 30.300 0.160 0.000 0.859 36 R HN 0.519 nan 8.270 nan 0.000 0.474 37 R N 0.844 121.461 120.500 0.196 0.000 2.189 37 R HA 0.040 4.380 4.340 0.000 0.000 0.218 37 R C 0.856 177.310 176.300 0.257 0.000 1.074 37 R CA 0.843 57.053 56.100 0.182 0.000 0.991 37 R CB -0.215 30.168 30.300 0.138 0.000 0.883 37 R HN 0.042 nan 8.270 nan 0.000 0.457 38 S N 1.457 117.335 115.700 0.297 0.000 2.525 38 S HA 0.043 4.513 4.470 0.000 0.000 0.285 38 S C 0.150 174.866 174.600 0.193 0.000 1.283 38 S CA -0.486 57.889 58.200 0.291 0.000 1.072 38 S CB 0.687 63.997 63.200 0.183 0.000 0.867 38 S HN 0.356 nan 8.310 nan 0.000 0.492 39 T N 5.558 120.223 114.554 0.184 0.000 3.681 39 T HA 0.313 4.663 4.350 0.000 0.000 0.423 39 T C 0.322 175.066 174.700 0.073 0.000 1.156 39 T CA 0.022 62.201 62.100 0.130 0.000 1.072 39 T CB -0.040 68.896 68.868 0.114 0.000 1.505 39 T HN 0.682 nan 8.240 nan 0.000 0.516 40 I N 0.161 120.760 120.570 0.048 0.000 2.827 40 I HA 0.492 4.662 4.170 0.000 0.000 0.298 40 I C -0.874 175.246 176.117 0.006 0.000 1.235 40 I CA -1.108 60.204 61.300 0.020 0.000 1.021 40 I CB 2.332 40.342 38.000 0.015 0.000 1.259 40 I HN 0.397 nan 8.210 nan 0.000 0.427 41 V N 1.789 121.703 119.914 -0.001 0.000 3.141 41 V HA 0.559 4.679 4.120 0.000 0.000 0.312 41 V C -2.487 173.612 176.094 0.008 0.000 1.157 41 V CA -1.819 60.480 62.300 -0.002 0.000 1.041 41 V CB 1.423 33.239 31.823 -0.012 0.000 1.071 41 V HN 0.469 nan 8.190 nan 0.000 0.441 42 P HA -0.199 nan 4.420 nan 0.000 0.218 42 P C 0.990 178.307 177.300 0.029 0.000 1.152 42 P CA 1.901 65.007 63.100 0.010 0.000 0.857 42 P CB -0.030 31.672 31.700 0.004 0.000 0.787 43 E N -1.125 119.099 120.200 0.041 0.000 2.445 43 E HA -0.079 4.271 4.350 0.000 0.000 0.204 43 E C 1.027 177.743 176.600 0.193 0.000 1.194 43 E CA 0.704 57.157 56.400 0.087 0.000 0.950 43 E CB -0.741 29.002 29.700 0.070 0.000 0.976 43 E HN 0.334 nan 8.360 nan 0.000 0.519 44 M N 0.085 119.776 119.600 0.151 0.000 2.906 44 M HA 0.070 4.550 4.480 0.000 0.000 0.252 44 M C 0.871 177.252 176.300 0.135 0.000 1.359 44 M CA 0.100 55.538 55.300 0.230 0.000 1.239 44 M CB -0.510 32.147 32.600 0.095 0.000 1.229 44 M HN -0.138 nan 8.290 nan 0.000 0.547 45 V N 2.495 122.438 119.914 0.048 0.000 2.890 45 V HA 0.058 4.178 4.120 0.000 0.000 0.294 45 V C 1.532 177.593 176.094 -0.054 0.000 1.165 45 V CA 1.394 63.706 62.300 0.019 0.000 1.302 45 V CB -1.526 30.297 31.823 -0.000 0.000 0.820 45 V HN 0.900 nan 8.190 nan 0.000 0.468 46 G N 3.015 111.845 108.800 0.049 0.000 2.397 46 G HA2 -0.199 3.761 3.960 0.000 0.000 0.211 46 G HA3 -0.199 3.761 3.960 0.000 0.000 0.211 46 G C 0.296 175.093 174.900 -0.173 0.000 1.077 46 G CA 0.128 45.195 45.100 -0.055 0.000 0.649 46 G HN 0.761 nan 8.290 nan 0.000 0.511 47 H N 0.770 119.823 119.070 -0.028 0.000 2.503 47 H HA 0.490 5.046 4.556 0.000 0.000 0.375 47 H C 0.017 175.270 175.328 -0.126 0.000 1.801 47 H CA 1.383 57.384 56.048 -0.077 0.000 1.450 47 H CB 0.214 29.952 29.762 -0.040 0.000 1.601 47 H HN 0.235 nan 8.280 nan 0.000 0.581 48 T N 1.729 116.313 114.554 0.049 0.000 3.262 48 T HA 0.266 4.616 4.350 0.000 0.000 0.336 48 T C 0.244 174.931 174.700 -0.022 0.000 0.911 48 T CA -0.487 61.594 62.100 -0.032 0.000 1.154 48 T CB -0.137 68.656 68.868 -0.125 0.000 1.007 48 T HN 0.297 nan 8.240 nan 0.000 0.488 49 I N 2.702 123.268 120.570 -0.008 0.000 2.269 49 I HA 0.412 4.582 4.170 0.000 0.000 0.293 49 I C 0.996 177.097 176.117 -0.027 0.000 1.106 49 I CA -0.740 60.541 61.300 -0.032 0.000 1.248 49 I CB 0.675 38.660 38.000 -0.026 0.000 1.444 49 I HN 0.577 nan 8.210 nan 0.000 0.497 50 A N 7.353 130.138 122.820 -0.057 0.000 2.473 50 A HA 0.386 4.706 4.320 0.000 0.000 0.282 50 A C 0.244 177.813 177.584 -0.025 0.000 1.163 50 A CA -0.141 51.871 52.037 -0.041 0.000 0.827 50 A CB -0.286 18.660 19.000 -0.089 0.000 1.098 50 A HN 0.506 nan 8.150 nan 0.000 0.515 51 V N 2.621 122.556 119.914 0.034 0.000 2.997 51 V HA 0.231 4.351 4.120 0.000 0.000 0.311 51 V C 0.107 176.254 176.094 0.088 0.000 1.066 51 V CA -0.678 61.650 62.300 0.046 0.000 1.039 51 V CB 0.900 32.766 31.823 0.072 0.000 1.081 51 V HN 0.720 nan 8.190 nan 0.000 0.467 52 Y N 1.366 121.567 120.300 -0.164 0.000 2.320 52 Y HA 0.309 4.859 4.550 0.000 0.000 0.324 52 Y C 1.238 177.084 175.900 -0.089 0.000 1.190 52 Y CA -0.853 57.101 58.100 -0.244 0.000 1.215 52 Y CB 1.141 39.382 38.460 -0.366 0.000 1.221 52 Y HN 0.702 nan 8.280 nan 0.000 0.486 53 N N 1.494 119.930 118.700 -0.441 0.000 2.388 53 N HA 0.187 4.927 4.740 0.000 0.000 0.176 53 N C 0.737 176.012 175.510 -0.391 0.000 1.062 53 N CA 0.539 53.408 53.050 -0.302 0.000 0.895 53 N CB 0.686 39.015 38.487 -0.263 0.000 1.018 53 N HN 0.913 nan 8.380 nan 0.000 0.456 54 G N 1.063 109.300 108.800 -0.938 0.000 2.367 54 G HA2 -0.185 3.775 3.960 0.000 0.000 0.181 54 G HA3 -0.185 3.775 3.960 0.000 0.000 0.181 54 G C 0.687 175.096 174.900 -0.818 0.000 1.000 54 G CA 0.103 44.819 45.100 -0.640 0.000 0.693 54 G HN 0.248 nan 8.290 nan 0.000 0.480 55 K N -0.884 118.928 120.400 -0.980 0.000 2.550 55 K HA 0.285 4.605 4.320 0.000 0.000 0.205 55 K C 0.245 176.620 176.600 -0.375 0.000 1.429 55 K CA 0.263 56.271 56.287 -0.465 0.000 0.997 55 K CB 0.365 32.733 32.500 -0.219 0.000 1.328 55 K HN 0.255 nan 8.250 nan 0.000 0.546 56 Q N -0.288 119.207 119.800 -0.508 0.000 2.668 56 Q HA 0.278 4.618 4.340 0.000 0.000 0.298 56 Q C -1.132 174.789 176.000 -0.132 0.000 1.071 56 Q CA -0.619 55.078 55.803 -0.177 0.000 0.789 56 Q CB 1.350 30.035 28.738 -0.089 0.000 1.497 56 Q HN 0.194 nan 8.270 nan 0.000 0.460 57 H N 1.086 120.198 119.070 0.069 0.000 2.691 57 H HA 0.330 4.886 4.556 0.000 0.000 0.281 57 H C -0.496 174.819 175.328 -0.021 0.000 1.121 57 H CA -0.272 55.779 56.048 0.005 0.000 1.254 57 H CB 0.585 30.313 29.762 -0.057 0.000 1.390 57 H HN 0.270 nan 8.280 nan 0.000 0.491 58 V N 2.873 122.842 119.914 0.093 0.000 2.406 58 V HA 0.350 4.470 4.120 0.000 0.000 0.272 58 V C -2.338 173.790 176.094 0.057 0.000 1.043 58 V CA -2.222 60.114 62.300 0.060 0.000 0.915 58 V CB 1.398 33.247 31.823 0.043 0.000 0.988 58 V HN 0.431 nan 8.190 nan 0.000 0.466 59 P HA 0.175 nan 4.420 nan 0.000 0.271 59 P C -0.291 177.051 177.300 0.070 0.000 1.380 59 P CA 0.044 63.167 63.100 0.037 0.000 0.992 59 P CB 0.880 32.595 31.700 0.025 0.000 1.230 60 V N 5.642 125.599 119.914 0.071 0.000 2.322 60 V HA 0.081 4.201 4.120 0.000 0.000 0.258 60 V C 0.586 176.752 176.094 0.121 0.000 1.074 60 V CA -0.863 61.496 62.300 0.098 0.000 0.909 60 V CB -0.606 31.259 31.823 0.070 0.000 1.090 60 V HN 0.481 nan 8.190 nan 0.000 0.486 61 Y N 5.367 125.666 120.300 -0.002 0.000 2.730 61 Y HA 0.225 4.775 4.550 0.000 0.000 0.354 61 Y C 0.625 176.496 175.900 -0.047 0.000 1.139 61 Y CA -0.758 57.335 58.100 -0.012 0.000 1.516 61 Y CB 0.466 38.928 38.460 0.004 0.000 1.204 61 Y HN 0.619 nan 8.280 nan 0.000 0.520 62 I N 5.769 126.523 120.570 0.307 0.000 2.993 62 I HA 0.077 4.247 4.170 0.000 0.000 0.286 62 I C -0.293 175.859 176.117 0.058 0.000 1.215 62 I CA 0.904 62.248 61.300 0.073 0.000 1.393 62 I CB 0.870 38.903 38.000 0.054 0.000 1.371 62 I HN 0.644 nan 8.210 nan 0.000 0.602 63 T N 4.914 119.441 114.554 -0.046 0.000 2.942 63 T HA 0.152 4.502 4.350 0.000 0.000 0.327 63 T C 0.321 175.003 174.700 -0.029 0.000 1.360 63 T CA -0.292 61.772 62.100 -0.059 0.000 1.055 63 T CB 1.524 70.310 68.868 -0.138 0.000 1.261 63 T HN 0.665 nan 8.240 nan 0.000 0.485 64 E N 2.404 122.591 120.200 -0.020 0.000 2.119 64 E HA -0.306 4.044 4.350 0.000 0.000 0.221 64 E C 1.780 178.378 176.600 -0.004 0.000 1.062 64 E CA 2.676 59.069 56.400 -0.011 0.000 0.894 64 E CB -0.132 29.561 29.700 -0.012 0.000 0.785 64 E HN 0.584 nan 8.360 nan 0.000 0.472 65 N N 0.156 118.860 118.700 0.006 0.000 2.060 65 N HA -0.223 4.517 4.740 0.000 0.000 0.195 65 N C 1.866 177.415 175.510 0.064 0.000 1.028 65 N CA 2.086 55.155 53.050 0.032 0.000 0.861 65 N CB -0.596 37.920 38.487 0.049 0.000 1.029 65 N HN 0.576 nan 8.380 nan 0.000 0.428 66 M N -0.973 118.685 119.600 0.097 0.000 2.505 66 M HA 0.246 4.726 4.480 0.000 0.000 0.230 66 M C 0.888 177.216 176.300 0.047 0.000 1.153 66 M CA 0.195 55.618 55.300 0.205 0.000 0.997 66 M CB 0.193 32.913 32.600 0.200 0.000 1.606 66 M HN -0.257 nan 8.290 nan 0.000 0.481 67 V N 1.385 121.293 119.914 -0.010 0.000 2.720 67 V HA -0.135 3.985 4.120 0.000 0.000 0.256 67 V C 2.500 178.574 176.094 -0.033 0.000 1.082 67 V CA 2.186 64.472 62.300 -0.023 0.000 1.101 67 V CB -1.139 30.674 31.823 -0.018 0.000 0.693 67 V HN 0.785 nan 8.190 nan 0.000 0.479 68 G N -1.946 106.800 108.800 -0.090 0.000 2.551 68 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 68 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 68 G C 0.751 175.603 174.900 -0.080 0.000 1.137 68 G CA -0.108 44.925 45.100 -0.111 0.000 0.798 68 G HN 0.497 nan 8.290 nan 0.000 0.536 69 H N 0.329 119.458 119.070 0.099 0.000 2.326 69 H HA 0.317 4.873 4.556 0.000 0.000 0.358 69 H C 0.049 175.466 175.328 0.148 0.000 1.834 69 H CA 0.333 56.486 56.048 0.175 0.000 1.427 69 H CB 0.449 30.445 29.762 0.389 0.000 1.638 69 H HN 0.041 nan 8.280 nan 0.000 0.567 70 K N 0.840 121.474 120.400 0.389 0.000 2.259 70 K HA 0.202 4.522 4.320 0.000 0.000 0.252 70 K C 1.450 178.223 176.600 0.288 0.000 0.936 70 K CA -0.563 55.880 56.287 0.259 0.000 0.810 70 K CB 2.224 34.854 32.500 0.217 0.000 1.143 70 K HN 0.309 nan 8.250 nan 0.000 0.427 71 L N 1.458 122.793 121.223 0.187 0.000 2.030 71 L HA -0.317 4.023 4.340 0.000 0.000 0.222 71 L C 2.297 179.320 176.870 0.256 0.000 1.082 71 L CA 2.125 57.068 54.840 0.172 0.000 0.785 71 L CB -0.681 41.454 42.059 0.127 0.000 0.895 71 L HN 1.035 nan 8.230 nan 0.000 0.439 72 G N -0.646 108.277 108.800 0.206 0.000 2.469 72 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 72 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 72 G C 1.302 176.285 174.900 0.138 0.000 1.150 72 G CA 0.867 46.062 45.100 0.159 0.000 0.763 72 G HN 0.523 nan 8.290 nan 0.000 0.561 73 E N -0.480 119.817 120.200 0.163 0.000 2.510 73 E HA -0.032 4.318 4.350 0.000 0.000 0.202 73 E C 1.055 177.465 176.600 -0.318 0.000 1.072 73 E CA 0.370 56.725 56.400 -0.075 0.000 0.883 73 E CB -0.116 29.484 29.700 -0.167 0.000 0.818 73 E HN 0.620 nan 8.360 nan 0.000 0.548 74 F N -0.426 119.515 119.950 -0.016 0.000 2.728 74 F HA 0.298 4.825 4.527 0.000 0.000 0.314 74 F C 0.761 176.560 175.800 -0.002 0.000 1.094 74 F CA -0.380 57.612 58.000 -0.012 0.000 1.217 74 F CB 0.830 39.834 39.000 0.006 0.000 1.056 74 F HN -0.196 nan 8.300 nan 0.000 0.577 75 A N 2.720 125.622 122.820 0.137 0.000 2.511 75 A HA 0.486 4.806 4.320 0.000 0.000 0.340 75 A C -2.386 175.206 177.584 0.014 0.000 1.396 75 A CA -1.475 50.604 52.037 0.070 0.000 0.887 75 A CB -0.565 18.477 19.000 0.071 0.000 1.145 75 A HN -0.095 nan 8.150 nan 0.000 0.497 76 P HA 0.023 nan 4.420 nan 0.000 0.261 76 P C 0.827 178.106 177.300 -0.035 0.000 1.203 76 P CA 0.492 63.575 63.100 -0.028 0.000 0.767 76 P CB 0.932 32.616 31.700 -0.027 0.000 0.785 77 T N 3.728 118.262 114.554 -0.033 0.000 2.523 77 T HA -0.094 4.256 4.350 0.000 0.000 0.253 77 T C 1.140 175.815 174.700 -0.042 0.000 1.139 77 T CA 0.997 63.071 62.100 -0.044 0.000 1.230 77 T CB -0.179 68.671 68.868 -0.029 0.000 0.871 77 T HN 0.539 nan 8.240 nan 0.000 0.396 78 R N 1.139 121.625 120.500 -0.023 0.000 2.580 78 R HA 0.533 4.873 4.340 0.000 0.000 0.267 78 R C -0.533 175.774 176.300 0.012 0.000 1.125 78 R CA -0.348 55.746 56.100 -0.009 0.000 1.188 78 R CB 0.030 30.328 30.300 -0.005 0.000 1.155 78 R HN 0.151 nan 8.270 nan 0.000 0.586 79 T N 0.307 114.880 114.554 0.032 0.000 2.912 79 T HA 0.472 4.822 4.350 0.000 0.000 0.288 79 T C -1.535 173.256 174.700 0.151 0.000 1.030 79 T CA -0.511 61.624 62.100 0.057 0.000 1.020 79 T CB 0.941 69.826 68.868 0.029 0.000 1.056 79 T HN 0.580 nan 8.240 nan 0.000 0.480 80 Y N 2.720 123.006 120.300 -0.023 0.000 2.409 80 Y HA 0.438 4.988 4.550 0.000 0.000 0.321 80 Y C -0.195 175.694 175.900 -0.018 0.000 1.209 80 Y CA -1.147 56.941 58.100 -0.019 0.000 1.086 80 Y CB 0.802 39.250 38.460 -0.020 0.000 1.320 80 Y HN 0.810 nan 8.280 nan 0.000 0.440 81 R N 0.000 120.164 120.500 -0.559 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.752 56.100 -0.581 0.000 0.921 81 R CB 0.000 29.671 30.300 -1.049 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535