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 2uu9_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR G 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 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.109 63.100 0.015 0.000 0.800 2 P CB 0.000 31.706 31.700 0.011 0.000 0.726 3 R N 0.565 121.080 120.500 0.025 0.000 2.599 3 R HA 0.790 5.130 4.340 0.000 0.000 0.295 3 R C -0.411 175.908 176.300 0.032 0.000 0.963 3 R CA -0.673 55.446 56.100 0.032 0.000 0.883 3 R CB 2.663 32.987 30.300 0.040 0.000 1.171 3 R HN 0.463 nan 8.270 nan 0.000 0.450 4 S N 1.604 117.326 115.700 0.036 0.000 2.715 4 S HA 0.724 5.194 4.470 0.000 0.000 0.307 4 S C 0.035 174.673 174.600 0.062 0.000 1.119 4 S CA -0.440 57.785 58.200 0.042 0.000 0.937 4 S CB 1.202 64.422 63.200 0.033 0.000 1.150 4 S HN 0.671 nan 8.310 nan 0.000 0.521 5 L N 0.224 121.497 121.223 0.082 0.000 1.238 5 L HA 0.249 4.589 4.340 0.000 0.000 0.075 5 L C 0.560 177.533 176.870 0.172 0.000 1.460 5 L CA 0.579 55.508 54.840 0.147 0.000 1.156 5 L CB -0.570 41.580 42.059 0.151 0.000 2.371 5 L HN 0.888 nan 8.230 nan 0.000 0.453 6 K N 0.486 120.952 120.400 0.109 0.000 8.086 6 K HA -0.152 4.168 4.320 0.000 0.000 0.191 6 K C -1.360 175.270 176.600 0.050 0.000 1.598 6 K CA 0.980 57.319 56.287 0.086 0.000 0.936 6 K CB -0.719 31.853 32.500 0.120 0.000 0.362 6 K HN 0.225 nan 8.250 nan 0.000 0.425 7 K N -0.109 120.315 120.400 0.041 0.000 2.729 7 K HA 0.532 4.852 4.320 0.000 0.000 0.269 7 K C -0.515 176.029 176.600 -0.093 0.000 1.065 7 K CA -0.246 56.030 56.287 -0.018 0.000 1.000 7 K CB 1.583 34.078 32.500 -0.008 0.000 1.283 7 K HN 0.802 nan 8.250 nan 0.000 0.491 8 G N 1.761 110.449 108.800 -0.185 0.000 2.743 8 G HA2 -0.088 3.872 3.960 0.000 0.000 0.192 8 G HA3 -0.088 3.872 3.960 0.000 0.000 0.192 8 G C -0.361 174.153 174.900 -0.642 0.000 1.077 8 G CA -0.712 44.154 45.100 -0.390 0.000 0.956 8 G HN 0.437 nan 8.290 nan 0.000 0.556 9 V N 1.345 121.070 119.914 -0.315 0.000 2.611 9 V HA 0.054 4.174 4.120 0.000 0.000 0.296 9 V C 1.028 176.967 176.094 -0.260 0.000 1.006 9 V CA 0.617 62.806 62.300 -0.185 0.000 1.194 9 V CB -0.869 30.907 31.823 -0.078 0.000 0.871 9 V HN 0.373 nan 8.190 nan 0.000 0.470 10 F N 4.477 124.427 119.950 -0.000 0.000 2.504 10 F HA 0.455 4.982 4.527 0.000 0.000 0.369 10 F C 0.386 176.184 175.800 -0.003 0.000 1.082 10 F CA 0.011 58.009 58.000 -0.002 0.000 1.216 10 F CB 0.639 39.641 39.000 0.004 0.000 1.108 10 F HN 0.198 nan 8.300 nan 0.000 0.554 11 V N 3.082 123.056 119.914 0.100 0.000 2.711 11 V HA 0.178 4.298 4.120 0.000 0.000 0.304 11 V C -0.618 175.475 176.094 -0.002 0.000 1.097 11 V CA -1.166 61.163 62.300 0.048 0.000 0.906 11 V CB 1.867 33.695 31.823 0.008 0.000 1.015 11 V HN 0.501 nan 8.190 nan 0.000 0.427 12 D N 2.787 123.164 120.400 -0.039 0.000 2.399 12 D HA 0.133 4.773 4.640 0.000 0.000 0.241 12 D C 0.676 176.833 176.300 -0.237 0.000 1.133 12 D CA 0.050 53.921 54.000 -0.215 0.000 0.890 12 D CB 1.520 42.112 40.800 -0.347 0.000 1.201 12 D HN 0.805 nan 8.370 nan 0.000 0.432 13 D N 0.423 120.640 120.400 -0.305 0.000 2.323 13 D HA -0.130 4.510 4.640 0.000 0.000 0.209 13 D C 1.342 177.593 176.300 -0.082 0.000 0.973 13 D CA 0.704 54.613 54.000 -0.152 0.000 0.874 13 D CB -0.240 40.507 40.800 -0.088 0.000 0.930 13 D HN 0.400 nan 8.370 nan 0.000 0.521 14 H N 1.052 120.145 119.070 0.040 0.000 2.325 14 H HA -0.125 4.431 4.556 0.000 0.000 0.293 14 H C 1.930 177.275 175.328 0.028 0.000 1.106 14 H CA 1.837 57.910 56.048 0.041 0.000 1.247 14 H CB -0.436 29.367 29.762 0.068 0.000 1.359 14 H HN 0.339 nan 8.280 nan 0.000 0.488 15 L N -1.236 120.062 121.223 0.125 0.000 2.425 15 L HA 0.160 4.500 4.340 0.000 0.000 0.215 15 L C 2.232 179.104 176.870 0.003 0.000 1.065 15 L CA 0.508 55.379 54.840 0.051 0.000 0.842 15 L CB -1.322 40.762 42.059 0.043 0.000 1.033 15 L HN -0.008 nan 8.230 nan 0.000 0.474 16 L N 1.686 122.903 121.223 -0.009 0.000 2.137 16 L HA -0.237 4.103 4.340 0.000 0.000 0.213 16 L C 2.513 179.378 176.870 -0.010 0.000 1.085 16 L CA 2.411 57.241 54.840 -0.017 0.000 0.760 16 L CB -0.713 41.328 42.059 -0.030 0.000 0.893 16 L HN 0.765 nan 8.230 nan 0.000 0.434 17 E N -1.242 118.957 120.200 -0.002 0.000 2.127 17 E HA -0.203 4.147 4.350 0.000 0.000 0.191 17 E C 2.108 178.709 176.600 0.003 0.000 0.964 17 E CA 0.552 56.954 56.400 0.004 0.000 0.832 17 E CB -0.579 29.128 29.700 0.012 0.000 0.790 17 E HN 0.453 nan 8.360 nan 0.000 0.465 18 K N 1.144 121.547 120.400 0.005 0.000 2.515 18 K HA -0.041 4.279 4.320 0.000 0.000 0.196 18 K C 1.770 178.343 176.600 -0.046 0.000 1.038 18 K CA 0.695 56.977 56.287 -0.008 0.000 0.967 18 K CB 0.280 32.783 32.500 0.006 0.000 0.780 18 K HN 0.158 nan 8.250 nan 0.000 0.483 19 V N 0.537 120.419 119.914 -0.054 0.000 2.436 19 V HA -0.094 4.026 4.120 0.000 0.000 0.240 19 V C 1.733 177.821 176.094 -0.011 0.000 1.040 19 V CA 1.024 63.261 62.300 -0.106 0.000 1.052 19 V CB -0.079 31.686 31.823 -0.096 0.000 0.707 19 V HN 0.392 nan 8.190 nan 0.000 0.469 20 L N -0.271 120.961 121.223 0.015 0.000 2.056 20 L HA 0.025 4.365 4.340 0.000 0.000 0.207 20 L C 2.252 179.142 176.870 0.034 0.000 1.078 20 L CA 1.990 56.853 54.840 0.039 0.000 0.749 20 L CB -1.748 40.325 42.059 0.023 0.000 0.901 20 L HN 0.303 nan 8.230 nan 0.000 0.433 21 E N 0.700 120.911 120.200 0.019 0.000 2.209 21 E HA -0.156 4.194 4.350 0.000 0.000 0.196 21 E C 2.117 178.732 176.600 0.026 0.000 0.993 21 E CA 1.273 57.683 56.400 0.018 0.000 0.819 21 E CB -0.312 29.395 29.700 0.011 0.000 0.745 21 E HN 0.572 nan 8.360 nan 0.000 0.477 22 L N 0.873 122.116 121.223 0.033 0.000 2.591 22 L HA 0.000 4.340 4.340 0.000 0.000 0.228 22 L C 1.666 178.593 176.870 0.094 0.000 1.133 22 L CA -0.076 54.797 54.840 0.055 0.000 0.880 22 L CB -0.141 41.944 42.059 0.043 0.000 1.033 22 L HN 0.080 nan 8.230 nan 0.000 0.450 23 N N 0.699 119.451 118.700 0.087 0.000 2.251 23 N HA -0.025 4.715 4.740 0.000 0.000 0.181 23 N C 2.029 177.564 175.510 0.043 0.000 1.019 23 N CA 1.231 54.328 53.050 0.078 0.000 0.862 23 N CB -0.032 38.498 38.487 0.072 0.000 0.992 23 N HN 0.220 nan 8.380 nan 0.000 0.429 24 A N 2.174 125.015 122.820 0.034 0.000 1.892 24 A HA -0.203 4.117 4.320 0.000 0.000 0.218 24 A C 1.892 179.488 177.584 0.021 0.000 1.188 24 A CA 1.417 53.467 52.037 0.022 0.000 0.631 24 A CB -0.320 18.691 19.000 0.018 0.000 0.822 24 A HN 0.282 nan 8.150 nan 0.000 0.447 25 K N -1.415 119.000 120.400 0.025 0.000 2.916 25 K HA 0.324 4.644 4.320 0.000 0.000 0.183 25 K C 1.634 178.249 176.600 0.024 0.000 1.138 25 K CA 0.308 56.608 56.287 0.022 0.000 1.346 25 K CB -0.468 32.046 32.500 0.023 0.000 1.866 25 K HN 0.325 nan 8.250 nan 0.000 0.503 26 G N 0.090 108.908 108.800 0.029 0.000 3.198 26 G HA2 0.146 4.106 3.960 0.000 0.000 0.203 26 G HA3 0.146 4.106 3.960 0.000 0.000 0.203 26 G C -0.632 174.298 174.900 0.050 0.000 1.950 26 G CA -0.145 44.972 45.100 0.028 0.000 0.798 26 G HN 0.316 nan 8.290 nan 0.000 0.720 27 E N 0.517 120.751 120.200 0.057 0.000 2.759 27 E HA 0.148 4.498 4.350 0.000 0.000 0.318 27 E C -1.117 175.541 176.600 0.096 0.000 1.093 27 E CA -0.384 56.079 56.400 0.106 0.000 0.762 27 E CB 1.506 31.238 29.700 0.053 0.000 1.543 27 E HN 0.445 nan 8.360 nan 0.000 0.381 28 K N 3.551 124.004 120.400 0.089 0.000 1.985 28 K HA -0.010 4.310 4.320 0.000 0.000 0.234 28 K C 1.335 177.963 176.600 0.046 0.000 1.140 28 K CA 0.113 56.427 56.287 0.044 0.000 1.141 28 K CB -0.174 32.335 32.500 0.015 0.000 1.165 28 K HN 0.408 nan 8.250 nan 0.000 0.301 29 R N 2.028 122.555 120.500 0.046 0.000 2.344 29 R HA -0.263 4.077 4.340 0.000 0.000 0.210 29 R C 0.272 176.590 176.300 0.031 0.000 1.089 29 R CA 1.910 58.033 56.100 0.038 0.000 0.748 29 R CB -0.387 29.919 30.300 0.010 0.000 0.934 29 R HN 0.529 nan 8.270 nan 0.000 0.364 30 L N 0.845 122.069 121.223 0.002 0.000 2.439 30 L HA 0.260 4.600 4.340 0.000 0.000 0.261 30 L C -0.178 176.664 176.870 -0.046 0.000 1.153 30 L CA -0.545 54.284 54.840 -0.019 0.000 0.808 30 L CB 1.300 43.340 42.059 -0.031 0.000 1.126 30 L HN 0.357 nan 8.230 nan 0.000 0.460 31 I N 2.491 123.018 120.570 -0.073 0.000 2.560 31 I HA 0.171 4.341 4.170 0.000 0.000 0.278 31 I C -0.571 175.448 176.117 -0.163 0.000 1.089 31 I CA -0.789 60.450 61.300 -0.101 0.000 1.086 31 I CB 1.221 39.162 38.000 -0.099 0.000 1.202 31 I HN 0.465 nan 8.210 nan 0.000 0.471 32 K N 4.504 124.758 120.400 -0.243 0.000 2.351 32 K HA 0.330 4.650 4.320 0.000 0.000 0.287 32 K C 0.112 176.448 176.600 -0.440 0.000 1.068 32 K CA 0.145 56.120 56.287 -0.520 0.000 0.998 32 K CB 0.609 32.763 32.500 -0.577 0.000 0.968 32 K HN 0.476 nan 8.250 nan 0.000 0.464 33 T N 1.868 116.171 114.554 -0.419 0.000 2.916 33 T HA 0.380 4.730 4.350 0.000 0.000 0.292 33 T C 0.394 175.022 174.700 -0.119 0.000 1.055 33 T CA -0.628 61.396 62.100 -0.126 0.000 1.009 33 T CB 1.260 70.140 68.868 0.021 0.000 1.118 33 T HN 0.585 nan 8.240 nan 0.000 0.497 34 W N 0.620 122.003 121.300 0.138 0.000 2.725 34 W HA 0.245 4.905 4.660 -0.000 0.000 0.336 34 W C 1.042 177.655 176.519 0.156 0.000 1.012 34 W CA -0.337 57.102 57.345 0.157 0.000 1.566 34 W CB 0.495 29.983 29.460 0.047 0.000 1.068 34 W HN 0.509 nan 8.180 nan 0.000 0.546 35 S N 1.721 117.629 115.700 0.347 0.000 2.681 35 S HA 0.225 4.695 4.470 0.000 0.000 0.313 35 S C 1.195 175.916 174.600 0.202 0.000 1.137 35 S CA -0.134 58.236 58.200 0.284 0.000 1.045 35 S CB 0.268 63.655 63.200 0.310 0.000 1.208 35 S HN 0.144 nan 8.310 nan 0.000 0.523 36 R N 2.716 123.330 120.500 0.189 0.000 2.057 36 R HA -0.047 4.293 4.340 0.000 0.000 0.229 36 R C 2.435 178.818 176.300 0.138 0.000 1.136 36 R CA 1.587 57.780 56.100 0.155 0.000 0.952 36 R CB -0.242 30.143 30.300 0.141 0.000 0.848 36 R HN 0.706 nan 8.270 nan 0.000 0.430 37 R N 1.441 122.018 120.500 0.128 0.000 2.244 37 R HA -0.095 4.245 4.340 0.000 0.000 0.252 37 R C 0.580 176.949 176.300 0.115 0.000 1.177 37 R CA 1.325 57.490 56.100 0.108 0.000 1.004 37 R CB -0.894 29.460 30.300 0.091 0.000 0.873 37 R HN 0.075 nan 8.270 nan 0.000 0.469 38 S N 1.149 116.920 115.700 0.118 0.000 2.515 38 S HA 0.038 4.508 4.470 0.000 0.000 0.285 38 S C -0.093 174.564 174.600 0.095 0.000 1.265 38 S CA -0.550 57.710 58.200 0.100 0.000 1.079 38 S CB 1.089 64.340 63.200 0.085 0.000 0.877 38 S HN 0.172 nan 8.310 nan 0.000 0.493 39 T N 5.176 119.784 114.554 0.091 0.000 2.834 39 T HA 0.207 4.557 4.350 0.000 0.000 0.298 39 T C 0.634 175.360 174.700 0.044 0.000 0.966 39 T CA -0.248 61.898 62.100 0.077 0.000 1.141 39 T CB -0.137 68.773 68.868 0.069 0.000 0.905 39 T HN 0.595 nan 8.240 nan 0.000 0.535 40 I N 4.453 125.045 120.570 0.037 0.000 2.598 40 I HA 0.172 4.342 4.170 0.000 0.000 0.284 40 I C 0.645 176.752 176.117 -0.016 0.000 1.140 40 I CA -0.248 61.051 61.300 -0.001 0.000 1.420 40 I CB 0.091 38.070 38.000 -0.034 0.000 1.387 40 I HN 0.350 nan 8.210 nan 0.000 0.553 41 V N 4.151 124.057 119.914 -0.014 0.000 2.919 41 V HA 0.439 4.559 4.120 0.000 0.000 0.316 41 V C -2.097 173.988 176.094 -0.015 0.000 1.077 41 V CA -1.917 60.373 62.300 -0.018 0.000 0.977 41 V CB 1.238 33.053 31.823 -0.013 0.000 1.039 41 V HN 0.421 nan 8.190 nan 0.000 0.441 42 P HA -0.243 nan 4.420 nan 0.000 0.222 42 P C 1.041 178.340 177.300 -0.002 0.000 1.157 42 P CA 2.119 65.208 63.100 -0.019 0.000 0.905 42 P CB -0.040 31.649 31.700 -0.019 0.000 0.792 43 E N -1.158 119.051 120.200 0.015 0.000 2.495 43 E HA -0.108 4.242 4.350 0.000 0.000 0.204 43 E C 1.212 177.886 176.600 0.123 0.000 1.163 43 E CA 0.854 57.282 56.400 0.046 0.000 0.922 43 E CB -0.983 28.741 29.700 0.040 0.000 0.918 43 E HN 0.474 nan 8.360 nan 0.000 0.537 44 M N -0.395 119.273 119.600 0.113 0.000 2.296 44 M HA 0.094 4.574 4.480 0.000 0.000 0.291 44 M C 0.395 176.773 176.300 0.130 0.000 1.013 44 M CA -0.074 55.371 55.300 0.243 0.000 1.089 44 M CB 0.945 33.604 32.600 0.097 0.000 1.677 44 M HN -0.207 nan 8.290 nan 0.000 0.584 45 V N 2.044 121.957 119.914 -0.003 0.000 2.843 45 V HA 0.083 4.203 4.120 0.000 0.000 0.305 45 V C 1.479 177.522 176.094 -0.085 0.000 1.120 45 V CA 1.596 63.854 62.300 -0.069 0.000 1.254 45 V CB -0.239 31.543 31.823 -0.069 0.000 0.901 45 V HN 0.854 nan 8.190 nan 0.000 0.503 46 G N 2.221 111.016 108.800 -0.008 0.000 2.179 46 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 46 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 46 G C 0.243 175.219 174.900 0.127 0.000 0.977 46 G CA 0.337 45.514 45.100 0.128 0.000 0.641 46 G HN 0.780 nan 8.290 nan 0.000 0.533 47 H N -0.090 119.079 119.070 0.165 0.000 2.497 47 H HA 0.695 5.251 4.556 0.000 0.000 0.331 47 H C -0.081 175.362 175.328 0.191 0.000 1.457 47 H CA 0.692 56.814 56.048 0.124 0.000 1.459 47 H CB 1.286 31.075 29.762 0.046 0.000 1.728 47 H HN 0.092 nan 8.280 nan 0.000 0.691 48 T N 1.999 116.720 114.554 0.278 0.000 3.135 48 T HA 0.329 4.679 4.350 0.000 0.000 0.357 48 T C 0.304 175.047 174.700 0.072 0.000 1.112 48 T CA -0.448 61.756 62.100 0.174 0.000 1.290 48 T CB -0.106 68.837 68.868 0.125 0.000 1.018 48 T HN 0.264 nan 8.240 nan 0.000 0.527 49 I N 2.400 122.996 120.570 0.042 0.000 2.395 49 I HA 0.526 4.696 4.170 0.000 0.000 0.289 49 I C 0.743 176.863 176.117 0.005 0.000 1.023 49 I CA -0.823 60.474 61.300 -0.005 0.000 1.350 49 I CB 1.144 39.135 38.000 -0.015 0.000 1.409 49 I HN 0.548 nan 8.210 nan 0.000 0.507 50 A N 7.409 130.212 122.820 -0.028 0.000 2.316 50 A HA 0.528 4.848 4.320 0.000 0.000 0.311 50 A C -0.275 177.328 177.584 0.031 0.000 1.339 50 A CA -0.384 51.647 52.037 -0.011 0.000 0.960 50 A CB 0.081 19.032 19.000 -0.081 0.000 1.152 50 A HN 0.484 nan 8.150 nan 0.000 0.547 51 V N 3.334 123.300 119.914 0.088 0.000 2.481 51 V HA 0.161 4.281 4.120 0.000 0.000 0.286 51 V C -0.156 176.021 176.094 0.138 0.000 1.042 51 V CA -0.495 61.875 62.300 0.117 0.000 0.928 51 V CB 0.965 32.851 31.823 0.106 0.000 0.986 51 V HN 0.752 nan 8.190 nan 0.000 0.462 52 Y N 4.669 124.915 120.300 -0.090 0.000 2.309 52 Y HA 0.259 4.809 4.550 -0.000 0.000 0.327 52 Y C 1.160 176.984 175.900 -0.127 0.000 1.172 52 Y CA -0.905 56.990 58.100 -0.343 0.000 1.280 52 Y CB 1.131 39.216 38.460 -0.625 0.000 1.234 52 Y HN 0.808 nan 8.280 nan 0.000 0.512 53 N N 1.545 119.968 118.700 -0.462 0.000 2.205 53 N HA 0.260 5.000 4.740 0.000 0.000 0.201 53 N C 0.904 176.148 175.510 -0.443 0.000 1.128 53 N CA 0.513 53.376 53.050 -0.311 0.000 0.867 53 N CB 0.979 39.338 38.487 -0.213 0.000 0.996 53 N HN 0.838 nan 8.380 nan 0.000 0.503 54 G N 0.048 108.233 108.800 -1.025 0.000 2.336 54 G HA2 -0.253 3.707 3.960 0.000 0.000 0.194 54 G HA3 -0.253 3.707 3.960 0.000 0.000 0.194 54 G C 0.640 175.078 174.900 -0.770 0.000 0.999 54 G CA 0.259 44.919 45.100 -0.733 0.000 0.669 54 G HN 0.446 nan 8.290 nan 0.000 0.482 55 K N -0.252 119.633 120.400 -0.858 0.000 2.548 55 K HA 0.329 4.649 4.320 0.000 0.000 0.209 55 K C 0.469 176.935 176.600 -0.224 0.000 1.420 55 K CA 0.519 56.598 56.287 -0.347 0.000 0.985 55 K CB 0.588 32.982 32.500 -0.178 0.000 1.249 55 K HN 0.467 nan 8.250 nan 0.000 0.557 56 Q N -0.453 119.107 119.800 -0.400 0.000 2.565 56 Q HA 0.323 4.663 4.340 0.000 0.000 0.294 56 Q C -1.438 174.490 176.000 -0.119 0.000 1.005 56 Q CA -0.964 54.779 55.803 -0.100 0.000 0.771 56 Q CB 1.760 30.472 28.738 -0.043 0.000 1.486 56 Q HN 0.105 nan 8.270 nan 0.000 0.422 57 H N 1.183 120.323 119.070 0.116 0.000 2.685 57 H HA 0.298 4.854 4.556 -0.000 0.000 0.286 57 H C -0.575 174.750 175.328 -0.004 0.000 1.102 57 H CA -0.237 55.831 56.048 0.033 0.000 1.254 57 H CB 0.731 30.444 29.762 -0.081 0.000 1.397 57 H HN 0.402 nan 8.280 nan 0.000 0.473 58 V N 3.130 123.097 119.914 0.089 0.000 2.509 58 V HA 0.381 4.501 4.120 0.000 0.000 0.284 58 V C -2.243 173.893 176.094 0.070 0.000 1.047 58 V CA -2.176 60.163 62.300 0.064 0.000 0.952 58 V CB 1.482 33.329 31.823 0.041 0.000 0.988 58 V HN 0.451 nan 8.190 nan 0.000 0.469 59 P HA 0.265 nan 4.420 nan 0.000 0.272 59 P C -0.673 176.676 177.300 0.082 0.000 1.223 59 P CA -0.100 63.037 63.100 0.062 0.000 0.784 59 P CB 1.446 33.178 31.700 0.054 0.000 0.923 60 V N 2.635 122.600 119.914 0.085 0.000 2.763 60 V HA 0.033 4.153 4.120 0.000 0.000 0.257 60 V C -0.487 175.654 176.094 0.079 0.000 0.906 60 V CA -0.758 61.592 62.300 0.083 0.000 0.894 60 V CB -0.010 31.846 31.823 0.055 0.000 1.052 60 V HN 0.470 nan 8.190 nan 0.000 0.491 61 Y N 4.474 124.769 120.300 -0.009 0.000 2.745 61 Y HA 0.201 4.751 4.550 -0.000 0.000 0.335 61 Y C 0.259 176.122 175.900 -0.062 0.000 1.212 61 Y CA -0.392 57.698 58.100 -0.018 0.000 1.535 61 Y CB 0.498 38.956 38.460 -0.002 0.000 1.220 61 Y HN 0.642 nan 8.280 nan 0.000 0.531 62 I N 8.650 128.991 120.570 -0.382 0.000 2.379 62 I HA 0.187 4.357 4.170 0.000 0.000 0.290 62 I C 0.088 175.773 176.117 -0.720 0.000 1.063 62 I CA -0.028 60.978 61.300 -0.488 0.000 1.351 62 I CB 0.226 38.081 38.000 -0.242 0.000 1.410 62 I HN 0.820 nan 8.210 nan 0.000 0.505 63 T N 1.891 116.100 114.554 -0.575 0.000 2.923 63 T HA 0.284 4.634 4.350 0.000 0.000 0.281 63 T C 0.888 175.458 174.700 -0.216 0.000 0.995 63 T CA -0.496 61.349 62.100 -0.424 0.000 0.985 63 T CB 1.749 70.448 68.868 -0.281 0.000 1.114 63 T HN 0.671 nan 8.240 nan 0.000 0.548 64 E N 1.593 121.714 120.200 -0.132 0.000 2.035 64 E HA -0.263 4.087 4.350 0.000 0.000 0.204 64 E C 1.810 178.380 176.600 -0.049 0.000 1.025 64 E CA 2.517 58.872 56.400 -0.074 0.000 0.835 64 E CB -0.723 28.953 29.700 -0.041 0.000 0.764 64 E HN 0.861 nan 8.360 nan 0.000 0.457 65 N N -0.296 118.393 118.700 -0.017 0.000 2.513 65 N HA -0.171 4.569 4.740 0.000 0.000 0.187 65 N C 1.564 177.131 175.510 0.095 0.000 1.056 65 N CA 1.412 54.484 53.050 0.037 0.000 0.907 65 N CB -0.391 38.136 38.487 0.068 0.000 0.954 65 N HN 0.312 nan 8.380 nan 0.000 0.445 66 M N -0.198 119.427 119.600 0.041 0.000 2.419 66 M HA -0.003 4.477 4.480 0.000 0.000 0.264 66 M C 1.320 177.631 176.300 0.019 0.000 1.082 66 M CA 0.212 55.569 55.300 0.097 0.000 1.119 66 M CB -0.062 32.386 32.600 -0.253 0.000 1.398 66 M HN 0.006 nan 8.290 nan 0.000 0.453 67 V N 1.124 120.999 119.914 -0.065 0.000 2.300 67 V HA -0.407 3.713 4.120 0.000 0.000 0.247 67 V C 2.392 178.416 176.094 -0.117 0.000 1.018 67 V CA 2.453 64.700 62.300 -0.088 0.000 1.089 67 V CB -1.900 29.875 31.823 -0.081 0.000 0.741 67 V HN 0.638 nan 8.190 nan 0.000 0.500 68 G N 0.421 109.095 108.800 -0.210 0.000 2.507 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.221 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.221 68 G C 0.599 175.389 174.900 -0.184 0.000 1.119 68 G CA 1.216 46.178 45.100 -0.231 0.000 0.751 68 G HN 0.742 nan 8.290 nan 0.000 0.574 69 H N 0.221 119.366 119.070 0.124 0.000 2.771 69 H HA 0.317 4.873 4.556 0.000 0.000 0.364 69 H C 0.197 175.640 175.328 0.191 0.000 1.133 69 H CA -0.088 56.079 56.048 0.197 0.000 1.423 69 H CB 0.645 30.647 29.762 0.399 0.000 1.425 69 H HN -0.016 nan 8.280 nan 0.000 0.606 70 K N 0.922 121.511 120.400 0.316 0.000 2.168 70 K HA 0.112 4.432 4.320 0.000 0.000 0.258 70 K C 1.541 178.321 176.600 0.301 0.000 1.010 70 K CA -0.382 56.042 56.287 0.228 0.000 0.929 70 K CB 0.466 33.068 32.500 0.169 0.000 0.998 70 K HN 0.427 nan 8.250 nan 0.000 0.479 71 L N 0.874 122.225 121.223 0.214 0.000 2.083 71 L HA -0.128 4.212 4.340 0.000 0.000 0.209 71 L C 1.961 178.996 176.870 0.275 0.000 1.083 71 L CA 1.707 56.681 54.840 0.224 0.000 0.752 71 L CB -0.418 41.720 42.059 0.132 0.000 0.899 71 L HN 0.979 nan 8.230 nan 0.000 0.433 72 G N -0.780 108.135 108.800 0.192 0.000 2.479 72 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 72 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 72 G C 1.338 176.295 174.900 0.095 0.000 1.115 72 G CA 0.395 45.575 45.100 0.133 0.000 0.757 72 G HN 0.432 nan 8.290 nan 0.000 0.560 73 E N -0.713 119.555 120.200 0.113 0.000 2.409 73 E HA -0.026 4.324 4.350 0.000 0.000 0.198 73 E C 1.056 177.401 176.600 -0.424 0.000 1.024 73 E CA 0.387 56.699 56.400 -0.146 0.000 0.861 73 E CB -0.080 29.491 29.700 -0.215 0.000 0.788 73 E HN 0.615 nan 8.360 nan 0.000 0.521 74 F N -0.734 119.215 119.950 -0.002 0.000 2.706 74 F HA 0.304 4.831 4.527 -0.000 0.000 0.308 74 F C 0.677 176.476 175.800 -0.001 0.000 1.095 74 F CA -0.257 57.740 58.000 -0.006 0.000 1.244 74 F CB 0.973 39.976 39.000 0.006 0.000 1.063 74 F HN -0.198 nan 8.300 nan 0.000 0.582 75 A N 2.176 125.067 122.820 0.118 0.000 2.842 75 A HA 0.483 4.803 4.320 0.000 0.000 0.339 75 A C -2.496 175.091 177.584 0.005 0.000 1.177 75 A CA -1.437 50.636 52.037 0.060 0.000 0.797 75 A CB -0.454 18.586 19.000 0.066 0.000 1.094 75 A HN -0.135 nan 8.150 nan 0.000 0.474 76 P HA 0.007 nan 4.420 nan 0.000 0.265 76 P C 0.989 178.264 177.300 -0.042 0.000 1.187 76 P CA 0.558 63.635 63.100 -0.038 0.000 0.766 76 P CB 0.874 32.549 31.700 -0.042 0.000 0.820 77 T N 0.548 115.076 114.554 -0.042 0.000 3.035 77 T HA 0.077 4.427 4.350 0.000 0.000 0.259 77 T C 0.982 175.654 174.700 -0.045 0.000 1.078 77 T CA 0.375 62.443 62.100 -0.053 0.000 1.132 77 T CB 0.117 68.960 68.868 -0.041 0.000 0.900 77 T HN 0.310 nan 8.240 nan 0.000 0.480 78 R N 0.494 120.978 120.500 -0.027 0.000 2.700 78 R HA 0.659 4.999 4.340 0.000 0.000 0.253 78 R C -0.820 175.487 176.300 0.012 0.000 1.091 78 R CA -0.603 55.493 56.100 -0.007 0.000 1.104 78 R CB 1.246 31.548 30.300 0.003 0.000 1.202 78 R HN 0.065 nan 8.270 nan 0.000 0.532 79 T N 1.162 115.738 114.554 0.036 0.000 2.840 79 T HA 0.304 4.654 4.350 0.000 0.000 0.287 79 T C -1.652 173.116 174.700 0.113 0.000 0.991 79 T CA -0.506 61.623 62.100 0.049 0.000 0.964 79 T CB 0.623 69.498 68.868 0.012 0.000 0.954 79 T HN 0.334 nan 8.240 nan 0.000 0.438 80 Y N 2.060 122.346 120.300 -0.023 0.000 2.524 80 Y HA 0.479 5.029 4.550 0.000 0.000 0.344 80 Y C 0.743 176.633 175.900 -0.017 0.000 1.012 80 Y CA -1.852 56.236 58.100 -0.020 0.000 1.068 80 Y CB 1.257 39.704 38.460 -0.021 0.000 1.249 80 Y HN 0.582 nan 8.280 nan 0.000 0.468 81 R N 2.573 122.249 120.500 -1.373 0.000 4.340 81 R HA 0.042 4.382 4.340 0.000 0.000 0.137 81 R C -0.473 175.512 176.300 -0.525 0.000 0.446 81 R CA 1.414 56.906 56.100 -1.014 0.000 0.840 81 R CB -1.317 28.199 30.300 -1.306 0.000 1.163 81 R HN 0.881 nan 8.270 nan 0.000 0.389 82 G N 0.000 108.635 108.800 -0.275 0.000 0.000 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 82 G CA 0.000 nan 45.100 nan 0.000 0.000 82 G HN 0.000 nan 8.290 nan 0.000 0.000