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 2z5s_1_N DATA FIRST_RESID 22 DATA SEQUENCE TQVHPRAPLL QILKVAGAQE EVFTLKEVMH YLGQYIMMKQ LYDKQRQHIV DATA SEQUENCE HCHDDPLGEL LEVGSFSVKN PSPVYEMLKR NLVILN 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.731 174.700 0.052 0.000 1.109 22 T CA 0.000 62.119 62.100 0.032 0.000 1.349 22 T CB 0.000 68.882 68.868 0.023 0.000 0.612 23 Q N 1.693 121.526 119.800 0.055 0.000 2.290 23 Q HA 0.727 5.066 4.340 -0.002 0.000 0.259 23 Q C -0.609 175.449 176.000 0.098 0.000 0.941 23 Q CA -0.518 55.333 55.803 0.079 0.000 0.912 23 Q CB 1.370 30.145 28.738 0.061 0.000 1.244 23 Q HN 0.722 nan 8.270 nan 0.000 0.441 24 V N 0.265 120.267 119.914 0.146 0.000 3.040 24 V HA 0.696 4.814 4.120 -0.002 0.000 0.312 24 V C -1.493 174.753 176.094 0.252 0.000 1.115 24 V CA -0.968 61.424 62.300 0.153 0.000 0.998 24 V CB 2.062 33.942 31.823 0.095 0.000 1.042 24 V HN 0.877 nan 8.190 nan 0.000 0.433 25 H N 3.491 122.616 119.070 0.092 0.000 2.587 25 H HA 0.759 5.314 4.556 -0.001 0.000 0.325 25 H C -2.962 172.384 175.328 0.029 0.000 1.012 25 H CA -2.151 53.960 56.048 0.104 0.000 1.213 25 H CB 2.262 32.072 29.762 0.079 0.000 1.431 25 H HN 0.619 nan 8.280 nan 0.000 0.492 26 P HA 0.167 nan 4.420 nan 0.000 0.276 26 P C -0.211 176.803 177.300 -0.478 0.000 1.230 26 P CA -0.322 62.550 63.100 -0.380 0.000 0.776 26 P CB 0.906 32.349 31.700 -0.429 0.000 0.888 27 R N 1.727 122.052 120.500 -0.291 0.000 2.784 27 R HA 0.181 4.519 4.340 -0.002 0.000 0.266 27 R C 1.646 177.835 176.300 -0.185 0.000 1.044 27 R CA 0.055 56.028 56.100 -0.211 0.000 1.151 27 R CB 0.010 30.235 30.300 -0.125 0.000 1.037 27 R HN 0.494 nan 8.270 nan 0.000 0.478 28 A N 3.973 126.720 122.820 -0.122 0.000 1.883 28 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 28 A C -0.596 176.938 177.584 -0.083 0.000 1.186 28 A CA 1.247 53.234 52.037 -0.083 0.000 0.624 28 A CB -1.330 17.647 19.000 -0.038 0.000 0.822 28 A HN 0.580 nan 8.150 nan 0.000 0.444 29 P HA -0.177 nan 4.420 nan 0.000 0.214 29 P C 1.693 178.926 177.300 -0.112 0.000 1.163 29 P CA 1.110 64.163 63.100 -0.080 0.000 0.889 29 P CB -0.132 31.524 31.700 -0.073 0.000 0.790 30 L N -1.078 120.060 121.223 -0.141 0.000 2.046 30 L HA -0.105 4.233 4.340 -0.002 0.000 0.208 30 L C 2.301 179.052 176.870 -0.198 0.000 1.077 30 L CA 1.606 56.337 54.840 -0.183 0.000 0.747 30 L CB -1.391 40.549 42.059 -0.198 0.000 0.896 30 L HN -0.113 nan 8.230 nan 0.000 0.432 31 L N -0.765 120.346 121.223 -0.187 0.000 2.042 31 L HA -0.294 4.045 4.340 -0.002 0.000 0.210 31 L C 2.608 179.429 176.870 -0.081 0.000 1.076 31 L CA 1.926 56.674 54.840 -0.153 0.000 0.749 31 L CB -0.289 41.709 42.059 -0.101 0.000 0.893 31 L HN 0.539 nan 8.230 nan 0.000 0.432 32 Q N -0.048 119.712 119.800 -0.067 0.000 2.096 32 Q HA -0.262 4.077 4.340 -0.002 0.000 0.204 32 Q C 2.215 178.199 176.000 -0.027 0.000 0.982 32 Q CA 1.971 57.755 55.803 -0.031 0.000 0.850 32 Q CB -0.102 28.620 28.738 -0.026 0.000 0.901 32 Q HN 0.549 nan 8.270 nan 0.000 0.422 33 I N 0.275 120.787 120.570 -0.097 0.000 2.179 33 I HA -0.323 3.846 4.170 -0.002 0.000 0.242 33 I C 2.081 178.167 176.117 -0.053 0.000 1.088 33 I CA 1.004 62.201 61.300 -0.172 0.000 1.357 33 I CB -0.124 37.606 38.000 -0.449 0.000 1.051 33 I HN 0.259 nan 8.210 nan 0.000 0.409 34 L N 0.050 121.225 121.223 -0.080 0.000 2.083 34 L HA -0.230 4.108 4.340 -0.002 0.000 0.209 34 L C 2.481 179.335 176.870 -0.026 0.000 1.083 34 L CA 1.439 56.262 54.840 -0.029 0.000 0.752 34 L CB -0.602 41.378 42.059 -0.133 0.000 0.899 34 L HN 0.172 nan 8.230 nan 0.000 0.433 35 K N -0.333 120.065 120.400 -0.003 0.000 2.062 35 K HA -0.097 4.221 4.320 -0.002 0.000 0.205 35 K C 2.092 178.717 176.600 0.042 0.000 1.051 35 K CA 0.981 57.270 56.287 0.002 0.000 0.941 35 K CB -0.146 32.366 32.500 0.020 0.000 0.719 35 K HN 0.067 nan 8.250 nan 0.000 0.440 36 V N 1.596 121.567 119.914 0.095 0.000 2.324 36 V HA -0.276 3.843 4.120 -0.002 0.000 0.250 36 V C 2.143 178.331 176.094 0.156 0.000 1.060 36 V CA 2.125 64.510 62.300 0.141 0.000 1.042 36 V CB -0.678 31.294 31.823 0.248 0.000 0.650 36 V HN 0.362 nan 8.190 nan 0.000 0.450 37 A N -0.867 122.093 122.820 0.233 0.000 2.239 37 A HA 0.338 4.657 4.320 -0.002 0.000 0.209 37 A C 1.922 179.644 177.584 0.230 0.000 1.171 37 A CA 1.207 53.398 52.037 0.257 0.000 0.768 37 A CB -0.660 18.568 19.000 0.381 0.000 0.790 37 A HN 1.265 nan 8.150 nan 0.000 0.478 38 G N -2.581 106.277 108.800 0.097 0.000 2.179 38 G HA2 0.138 4.097 3.960 -0.002 0.000 0.220 38 G HA3 0.138 4.097 3.960 -0.002 0.000 0.220 38 G C 0.375 175.228 174.900 -0.079 0.000 0.990 38 G CA 0.060 45.210 45.100 0.083 0.000 0.646 38 G HN 1.566 nan 8.290 nan 0.000 0.517 39 A N 0.009 122.553 122.820 -0.459 0.000 2.450 39 A HA 0.673 4.991 4.320 -0.002 0.000 0.255 39 A C 1.084 178.542 177.584 -0.211 0.000 1.096 39 A CA 1.034 52.676 52.037 -0.658 0.000 0.778 39 A CB 0.402 18.891 19.000 -0.852 0.000 1.031 39 A HN 0.469 nan 8.150 nan 0.000 0.494 40 Q N 0.565 120.275 119.800 -0.150 0.000 2.373 40 Q HA 0.009 4.347 4.340 -0.002 0.000 0.210 40 Q C -0.012 175.938 176.000 -0.084 0.000 0.913 40 Q CA -0.103 55.655 55.803 -0.074 0.000 0.911 40 Q CB 0.089 28.801 28.738 -0.042 0.000 1.040 40 Q HN 0.812 nan 8.270 nan 0.000 0.521 41 E N 1.337 121.419 120.200 -0.197 0.000 2.570 41 E HA -0.171 4.178 4.350 -0.002 0.000 0.274 41 E C 0.531 177.080 176.600 -0.085 0.000 1.073 41 E CA 0.817 57.022 56.400 -0.326 0.000 1.005 41 E CB 0.375 29.501 29.700 -0.956 0.000 1.008 41 E HN 0.225 nan 8.360 nan 0.000 0.460 42 E N -0.365 119.824 120.200 -0.019 0.000 2.474 42 E HA 0.123 4.472 4.350 -0.002 0.000 0.215 42 E C -0.130 176.726 176.600 0.427 0.000 0.867 42 E CA 0.184 56.759 56.400 0.292 0.000 1.135 42 E CB 1.003 30.799 29.700 0.161 0.000 1.147 42 E HN 0.156 nan 8.360 nan 0.000 0.534 43 V N 2.009 121.965 119.914 0.070 0.000 2.495 43 V HA 0.458 4.576 4.120 -0.002 0.000 0.298 43 V C -0.759 175.312 176.094 -0.039 0.000 1.031 43 V CA -0.588 61.803 62.300 0.152 0.000 0.871 43 V CB 1.072 32.916 31.823 0.036 0.000 0.988 43 V HN -0.081 nan 8.190 nan 0.000 0.432 44 F N 1.111 121.117 119.950 0.094 0.000 2.599 44 F HA 0.678 5.204 4.527 -0.001 0.000 0.311 44 F C 0.574 176.418 175.800 0.073 0.000 1.076 44 F CA -0.770 57.287 58.000 0.096 0.000 0.937 44 F CB 2.165 41.234 39.000 0.115 0.000 1.282 44 F HN 0.570 nan 8.300 nan 0.000 0.460 45 T N -1.085 113.616 114.554 0.247 0.000 2.847 45 T HA 0.432 4.781 4.350 -0.002 0.000 0.279 45 T C 1.113 175.920 174.700 0.178 0.000 0.984 45 T CA -0.638 61.560 62.100 0.163 0.000 0.988 45 T CB 0.853 69.780 68.868 0.098 0.000 1.040 45 T HN 0.587 nan 8.240 nan 0.000 0.528 46 L N 0.415 121.704 121.223 0.110 0.000 2.042 46 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 46 L C 2.982 179.914 176.870 0.103 0.000 1.076 46 L CA 1.765 56.658 54.840 0.088 0.000 0.749 46 L CB -0.551 41.534 42.059 0.043 0.000 0.893 46 L HN 0.847 nan 8.230 nan 0.000 0.432 47 K N 0.390 120.844 120.400 0.090 0.000 2.044 47 K HA -0.260 4.059 4.320 -0.002 0.000 0.210 47 K C 1.941 178.612 176.600 0.120 0.000 1.049 47 K CA 1.931 58.269 56.287 0.084 0.000 0.927 47 K CB -0.029 32.501 32.500 0.049 0.000 0.713 47 K HN 0.287 nan 8.250 nan 0.000 0.443 48 E N -0.333 119.964 120.200 0.162 0.000 2.106 48 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 48 E C 1.966 178.815 176.600 0.415 0.000 0.984 48 E CA 1.251 57.804 56.400 0.256 0.000 0.806 48 E CB 0.104 30.006 29.700 0.338 0.000 0.750 48 E HN 0.095 nan 8.360 nan 0.000 0.458 49 V N 1.044 121.158 119.914 0.334 0.000 2.295 49 V HA -0.283 3.835 4.120 -0.002 0.000 0.246 49 V C 2.234 178.423 176.094 0.157 0.000 1.049 49 V CA 1.398 63.809 62.300 0.184 0.000 1.024 49 V CB -0.310 31.517 31.823 0.006 0.000 0.648 49 V HN 0.364 nan 8.190 nan 0.000 0.447 50 M N -0.558 119.126 119.600 0.139 0.000 2.213 50 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 50 M C 2.154 178.523 176.300 0.115 0.000 1.062 50 M CA 1.997 57.368 55.300 0.119 0.000 1.105 50 M CB -1.541 31.132 32.600 0.122 0.000 1.385 50 M HN 0.630 nan 8.290 nan 0.000 0.417 51 H N -0.396 118.683 119.070 0.015 0.000 2.293 51 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 51 H C 1.596 176.872 175.328 -0.087 0.000 1.082 51 H CA 2.119 58.114 56.048 -0.088 0.000 1.308 51 H CB -0.201 29.427 29.762 -0.224 0.000 1.375 51 H HN 0.280 nan 8.280 nan 0.000 0.495 52 Y N -0.731 119.647 120.300 0.130 0.000 2.439 52 Y HA -0.049 4.500 4.550 -0.003 0.000 0.292 52 Y C 2.158 178.087 175.900 0.049 0.000 1.130 52 Y CA 0.325 58.468 58.100 0.071 0.000 1.254 52 Y CB -0.135 38.459 38.460 0.222 0.000 1.000 52 Y HN 0.274 nan 8.280 nan 0.000 0.554 53 L N -0.401 120.915 121.223 0.154 0.000 2.027 53 L HA -0.056 4.282 4.340 -0.002 0.000 0.206 53 L C 2.474 179.425 176.870 0.136 0.000 1.074 53 L CA 2.054 56.959 54.840 0.108 0.000 0.745 53 L CB -1.336 40.759 42.059 0.059 0.000 0.898 53 L HN 0.228 nan 8.230 nan 0.000 0.433 54 G N -1.809 107.031 108.800 0.068 0.000 2.402 54 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 54 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 54 G C 1.383 176.305 174.900 0.038 0.000 1.162 54 G CA 0.225 45.356 45.100 0.052 0.000 0.777 54 G HN 0.364 nan 8.290 nan 0.000 0.539 55 Q N -0.373 119.398 119.800 -0.050 0.000 2.112 55 Q HA -0.186 4.152 4.340 -0.002 0.000 0.206 55 Q C 2.135 178.199 176.000 0.107 0.000 0.987 55 Q CA 1.428 57.223 55.803 -0.014 0.000 0.858 55 Q CB -0.540 28.167 28.738 -0.051 0.000 0.905 55 Q HN 0.717 nan 8.270 nan 0.000 0.420 56 Y N 0.726 121.056 120.300 0.050 0.000 2.163 56 Y HA -0.165 4.384 4.550 -0.002 0.000 0.288 56 Y C 2.160 178.094 175.900 0.058 0.000 1.136 56 Y CA 1.287 59.423 58.100 0.060 0.000 1.147 56 Y CB -0.210 38.288 38.460 0.064 0.000 0.987 56 Y HN -0.014 nan 8.280 nan 0.000 0.509 57 I N -0.341 120.400 120.570 0.285 0.000 2.226 57 I HA -0.357 3.811 4.170 -0.002 0.000 0.245 57 I C 2.597 178.808 176.117 0.156 0.000 1.100 57 I CA 1.665 63.094 61.300 0.215 0.000 1.374 57 I CB -0.356 37.793 38.000 0.248 0.000 1.057 57 I HN 0.352 nan 8.210 nan 0.000 0.413 58 M N 0.012 119.720 119.600 0.179 0.000 2.059 58 M HA -0.265 4.213 4.480 -0.002 0.000 0.259 58 M C 2.499 178.850 176.300 0.085 0.000 1.072 58 M CA 2.118 57.552 55.300 0.222 0.000 1.117 58 M CB -0.111 32.560 32.600 0.119 0.000 1.320 58 M HN 0.124 nan 8.290 nan 0.000 0.408 59 M N -0.280 119.316 119.600 -0.007 0.000 2.082 59 M HA -0.263 4.216 4.480 -0.002 0.000 0.258 59 M C 1.706 177.915 176.300 -0.150 0.000 1.069 59 M CA 1.611 56.867 55.300 -0.073 0.000 1.102 59 M CB -0.453 32.090 32.600 -0.094 0.000 1.336 59 M HN 0.078 nan 8.290 nan 0.000 0.404 60 K N 0.436 120.680 120.400 -0.260 0.000 2.486 60 K HA 0.016 4.335 4.320 -0.002 0.000 0.194 60 K C 0.066 176.527 176.600 -0.230 0.000 1.033 60 K CA 0.378 56.494 56.287 -0.285 0.000 1.004 60 K CB -0.117 32.116 32.500 -0.445 0.000 0.798 60 K HN 0.510 nan 8.250 nan 0.000 0.495 61 Q N 0.429 120.087 119.800 -0.237 0.000 2.453 61 Q HA -0.176 4.162 4.340 -0.002 0.000 0.330 61 Q C 0.461 176.137 176.000 -0.540 0.000 1.417 61 Q CA 0.095 55.601 55.803 -0.495 0.000 0.902 61 Q CB -1.972 26.523 28.738 -0.406 0.000 1.154 61 Q HN 0.311 nan 8.270 nan 0.000 0.395 62 L N -0.444 120.568 121.223 -0.352 0.000 2.446 62 L HA 0.034 4.372 4.340 -0.002 0.000 0.219 62 L C 1.002 177.761 176.870 -0.185 0.000 1.116 62 L CA 0.085 54.814 54.840 -0.185 0.000 0.844 62 L CB -0.235 41.808 42.059 -0.027 0.000 0.970 62 L HN 0.430 nan 8.230 nan 0.000 0.457 63 Y N -0.841 119.410 120.300 -0.081 0.000 2.480 63 Y HA 0.156 4.705 4.550 -0.002 0.000 0.338 63 Y C 0.477 176.323 175.900 -0.090 0.000 1.220 63 Y CA -1.680 56.332 58.100 -0.147 0.000 1.430 63 Y CB -0.231 38.155 38.460 -0.124 0.000 1.311 63 Y HN -0.077 nan 8.280 nan 0.000 0.575 64 D N 2.768 123.169 120.400 0.002 0.000 2.434 64 D HA -0.043 4.595 4.640 -0.002 0.000 0.252 64 D C 0.355 176.749 176.300 0.156 0.000 1.185 64 D CA 0.132 54.173 54.000 0.068 0.000 0.886 64 D CB 0.810 41.595 40.800 -0.026 0.000 1.148 64 D HN 0.800 nan 8.370 nan 0.000 0.483 65 K N 2.242 122.716 120.400 0.124 0.000 2.360 65 K HA -0.128 4.191 4.320 -0.002 0.000 0.201 65 K C 1.689 178.358 176.600 0.114 0.000 1.046 65 K CA 1.025 57.409 56.287 0.161 0.000 0.945 65 K CB 0.329 32.882 32.500 0.087 0.000 0.750 65 K HN 0.559 nan 8.250 nan 0.000 0.464 66 Q N -0.354 119.493 119.800 0.079 0.000 2.324 66 Q HA 0.069 4.408 4.340 -0.002 0.000 0.207 66 Q C 0.211 176.244 176.000 0.055 0.000 0.928 66 Q CA 0.465 56.302 55.803 0.057 0.000 0.890 66 Q CB 0.592 29.357 28.738 0.045 0.000 1.001 66 Q HN 0.091 nan 8.270 nan 0.000 0.517 67 R N 1.671 122.192 120.500 0.036 0.000 2.443 67 R HA 0.258 4.597 4.340 -0.002 0.000 0.287 67 R C 0.169 176.423 176.300 -0.077 0.000 1.425 67 R CA -0.052 56.060 56.100 0.019 0.000 1.300 67 R CB 0.767 31.055 30.300 -0.021 0.000 1.129 67 R HN 0.215 nan 8.270 nan 0.000 0.577 68 Q N 1.116 120.935 119.800 0.031 0.000 2.482 68 Q HA -0.066 4.272 4.340 -0.002 0.000 0.209 68 Q C 1.338 177.304 176.000 -0.056 0.000 0.961 68 Q CA 0.660 56.454 55.803 -0.015 0.000 0.945 68 Q CB 0.217 28.909 28.738 -0.078 0.000 1.012 68 Q HN 0.634 nan 8.270 nan 0.000 0.515 69 H N -0.494 118.524 119.070 -0.086 0.000 2.529 69 H HA 0.071 4.625 4.556 -0.002 0.000 0.277 69 H C 0.485 175.706 175.328 -0.178 0.000 0.999 69 H CA 0.086 56.071 56.048 -0.106 0.000 1.256 69 H CB 0.192 29.913 29.762 -0.069 0.000 1.402 69 H HN 0.041 nan 8.280 nan 0.000 0.566 70 I N 2.919 123.115 120.570 -0.625 0.000 2.342 70 I HA 0.142 4.311 4.170 -0.002 0.000 0.291 70 I C -0.080 175.677 176.117 -0.599 0.000 1.010 70 I CA -0.768 60.159 61.300 -0.622 0.000 1.308 70 I CB 1.655 39.275 38.000 -0.635 0.000 1.400 70 I HN -0.116 nan 8.210 nan 0.000 0.488 71 V N 6.379 125.847 119.914 -0.744 0.000 2.384 71 V HA 0.270 4.389 4.120 -0.002 0.000 0.287 71 V C -0.023 175.779 176.094 -0.487 0.000 1.020 71 V CA -0.720 61.198 62.300 -0.636 0.000 0.850 71 V CB 1.332 32.635 31.823 -0.867 0.000 0.987 71 V HN 0.542 nan 8.190 nan 0.000 0.436 72 H N 4.035 123.041 119.070 -0.107 0.000 2.741 72 H HA 0.211 4.765 4.556 -0.002 0.000 0.282 72 H C 0.572 175.904 175.328 0.008 0.000 1.122 72 H CA -0.395 55.664 56.048 0.019 0.000 1.293 72 H CB 1.070 30.867 29.762 0.057 0.000 1.415 72 H HN 0.912 nan 8.280 nan 0.000 0.472 73 C N 2.264 121.676 119.300 0.186 0.000 2.760 73 C HA 0.157 4.616 4.460 -0.002 0.000 0.293 73 C C 1.883 176.929 174.990 0.093 0.000 1.383 73 C CA -0.625 58.470 59.018 0.127 0.000 1.771 73 C CB -1.418 26.445 27.740 0.204 0.000 2.353 73 C HN 0.849 nan 8.230 nan 0.000 0.578 74 H N -0.808 118.315 119.070 0.088 0.000 2.482 74 H HA 0.069 4.624 4.556 -0.002 0.000 0.286 74 H C -0.140 175.211 175.328 0.039 0.000 1.017 74 H CA 1.126 57.209 56.048 0.058 0.000 1.322 74 H CB -0.174 29.615 29.762 0.045 0.000 1.426 74 H HN 0.352 nan 8.280 nan 0.000 0.546 75 D N 1.134 121.350 120.400 -0.307 0.000 2.738 75 D HA 0.166 4.805 4.640 -0.002 0.000 0.246 75 D C -0.674 175.586 176.300 -0.067 0.000 1.270 75 D CA 0.082 54.003 54.000 -0.132 0.000 0.833 75 D CB 0.201 40.896 40.800 -0.175 0.000 1.040 75 D HN 0.394 nan 8.370 nan 0.000 0.487 76 D N -1.032 119.357 120.400 -0.019 0.000 2.837 76 D HA 0.116 4.754 4.640 -0.002 0.000 0.220 76 D C -2.034 174.300 176.300 0.057 0.000 1.236 76 D CA -1.857 52.163 54.000 0.033 0.000 0.838 76 D CB 2.639 43.473 40.800 0.056 0.000 1.647 76 D HN -0.275 nan 8.370 nan 0.000 0.486 77 P HA -0.176 nan 4.420 nan 0.000 0.218 77 P C 1.694 178.987 177.300 -0.012 0.000 1.154 77 P CA 0.759 63.876 63.100 0.028 0.000 0.872 77 P CB 0.236 31.959 31.700 0.039 0.000 0.790 78 L N -0.268 120.949 121.223 -0.011 0.000 2.013 78 L HA -0.116 4.222 4.340 -0.002 0.000 0.212 78 L C 2.364 179.238 176.870 0.007 0.000 1.073 78 L CA 2.567 57.372 54.840 -0.059 0.000 0.753 78 L CB -1.655 40.398 42.059 -0.010 0.000 0.890 78 L HN -0.011 nan 8.230 nan 0.000 0.432 79 G N -1.539 107.297 108.800 0.060 0.000 2.450 79 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.220 79 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.220 79 G C 1.445 176.370 174.900 0.041 0.000 1.130 79 G CA 0.931 46.077 45.100 0.077 0.000 0.760 79 G HN 0.539 nan 8.290 nan 0.000 0.557 80 E N -0.228 119.984 120.200 0.020 0.000 2.106 80 E HA 0.045 4.394 4.350 -0.002 0.000 0.192 80 E C 2.524 179.115 176.600 -0.016 0.000 0.984 80 E CA 0.341 56.745 56.400 0.006 0.000 0.806 80 E CB -0.133 29.569 29.700 0.002 0.000 0.750 80 E HN 0.370 nan 8.360 nan 0.000 0.458 81 L N 0.430 121.631 121.223 -0.037 0.000 2.056 81 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 81 L C 2.226 179.060 176.870 -0.061 0.000 1.078 81 L CA 0.856 55.660 54.840 -0.060 0.000 0.749 81 L CB -0.185 41.817 42.059 -0.094 0.000 0.901 81 L HN 0.202 nan 8.230 nan 0.000 0.433 82 L N -0.813 120.378 121.223 -0.055 0.000 2.291 82 L HA -0.105 4.234 4.340 -0.002 0.000 0.214 82 L C 0.754 177.602 176.870 -0.037 0.000 1.120 82 L CA 0.483 55.281 54.840 -0.070 0.000 0.799 82 L CB -0.349 41.670 42.059 -0.066 0.000 0.925 82 L HN 0.319 nan 8.230 nan 0.000 0.446 83 E N -0.767 119.428 120.200 -0.009 0.000 2.971 83 E HA -0.200 4.148 4.350 -0.002 0.000 0.278 83 E C -0.301 176.312 176.600 0.022 0.000 1.009 83 E CA 0.538 56.941 56.400 0.004 0.000 0.862 83 E CB -1.900 27.795 29.700 -0.008 0.000 1.436 83 E HN 0.476 nan 8.360 nan 0.000 0.434 84 V N -5.359 114.581 119.914 0.044 0.000 3.130 84 V HA 0.802 4.921 4.120 -0.002 0.000 0.310 84 V C 1.119 177.283 176.094 0.116 0.000 1.158 84 V CA -0.233 62.110 62.300 0.072 0.000 1.029 84 V CB 1.928 33.800 31.823 0.081 0.000 1.057 84 V HN 0.001 nan 8.190 nan 0.000 0.436 85 G N 0.693 109.568 108.800 0.125 0.000 2.539 85 G HA2 0.420 4.379 3.960 -0.002 0.000 0.215 85 G HA3 0.420 4.379 3.960 -0.002 0.000 0.215 85 G C 0.499 175.536 174.900 0.228 0.000 1.141 85 G CA 0.827 46.032 45.100 0.175 0.000 0.806 85 G HN 1.542 nan 8.290 nan 0.000 0.533 86 S N -0.955 114.856 115.700 0.185 0.000 2.596 86 S HA 0.756 5.225 4.470 -0.002 0.000 0.270 86 S C -1.052 173.659 174.600 0.185 0.000 1.155 86 S CA -1.038 57.244 58.200 0.136 0.000 0.827 86 S CB 1.942 65.192 63.200 0.084 0.000 1.130 86 S HN 0.809 nan 8.310 nan 0.000 0.467 87 F N -1.150 118.776 119.950 -0.040 0.000 2.662 87 F HA 0.859 5.385 4.527 -0.002 0.000 0.312 87 F C -0.560 175.202 175.800 -0.064 0.000 1.113 87 F CA -0.897 57.076 58.000 -0.045 0.000 0.951 87 F CB 1.369 40.341 39.000 -0.047 0.000 1.344 87 F HN 0.701 nan 8.300 nan 0.000 0.462 88 S N 0.899 116.652 115.700 0.088 0.000 2.508 88 S HA 0.420 4.889 4.470 -0.002 0.000 0.284 88 S C 0.587 175.303 174.600 0.193 0.000 1.192 88 S CA -0.548 57.674 58.200 0.038 0.000 1.070 88 S CB 1.417 64.701 63.200 0.140 0.000 1.004 88 S HN 0.670 nan 8.310 nan 0.000 0.493 89 V N 4.588 124.558 119.914 0.094 0.000 3.026 89 V HA -0.055 4.063 4.120 -0.002 0.000 0.265 89 V C 2.639 178.810 176.094 0.128 0.000 1.121 89 V CA 2.263 64.664 62.300 0.168 0.000 1.142 89 V CB -1.492 30.386 31.823 0.092 0.000 0.730 89 V HN 0.941 nan 8.190 nan 0.000 0.503 90 K N -0.177 120.294 120.400 0.118 0.000 2.393 90 K HA 0.160 4.479 4.320 -0.002 0.000 0.193 90 K C 1.010 177.654 176.600 0.073 0.000 1.026 90 K CA 0.685 57.016 56.287 0.073 0.000 1.064 90 K CB -0.075 32.443 32.500 0.031 0.000 0.833 90 K HN 0.476 nan 8.250 nan 0.000 0.521 91 N N 0.649 119.407 118.700 0.097 0.000 2.813 91 N HA 0.180 4.919 4.740 -0.002 0.000 0.282 91 N C -2.542 172.990 175.510 0.037 0.000 1.748 91 N CA -2.172 50.921 53.050 0.071 0.000 0.860 91 N CB 1.701 40.238 38.487 0.083 0.000 1.204 91 N HN 0.034 nan 8.380 nan 0.000 0.490 92 P HA 0.038 nan 4.420 nan 0.000 0.249 92 P C 1.161 178.139 177.300 -0.536 0.000 1.229 92 P CA 0.180 63.083 63.100 -0.329 0.000 0.788 92 P CB 0.479 31.879 31.700 -0.501 0.000 1.072 93 S N 1.745 117.300 115.700 -0.241 0.000 2.392 93 S HA -0.106 4.362 4.470 -0.002 0.000 0.232 93 S C -0.580 173.913 174.600 -0.178 0.000 1.041 93 S CA 1.744 59.873 58.200 -0.119 0.000 1.026 93 S CB -1.514 61.683 63.200 -0.005 0.000 0.845 93 S HN 0.160 nan 8.310 nan 0.000 0.465 94 P HA 0.043 nan 4.420 nan 0.000 0.219 94 P C 1.635 178.737 177.300 -0.330 0.000 1.150 94 P CA 0.560 63.511 63.100 -0.247 0.000 0.814 94 P CB -0.185 31.384 31.700 -0.218 0.000 0.787 95 V N -0.782 118.810 119.914 -0.538 0.000 2.255 95 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 95 V C 2.296 178.254 176.094 -0.226 0.000 1.051 95 V CA 1.964 63.966 62.300 -0.497 0.000 1.018 95 V CB -1.606 29.820 31.823 -0.662 0.000 0.641 95 V HN 0.117 nan 8.190 nan 0.000 0.445 96 Y N -0.389 119.827 120.300 -0.139 0.000 2.293 96 Y HA -0.113 4.436 4.550 -0.002 0.000 0.291 96 Y C 2.748 178.601 175.900 -0.080 0.000 1.137 96 Y CA 0.662 58.709 58.100 -0.088 0.000 1.202 96 Y CB -0.027 38.397 38.460 -0.060 0.000 0.990 96 Y HN 0.246 nan 8.280 nan 0.000 0.537 97 E N -0.088 120.139 120.200 0.046 0.000 2.107 97 E HA -0.182 4.166 4.350 -0.002 0.000 0.191 97 E C 2.171 178.756 176.600 -0.024 0.000 0.982 97 E CA 0.570 56.974 56.400 0.008 0.000 0.809 97 E CB -0.284 29.409 29.700 -0.012 0.000 0.756 97 E HN 0.421 nan 8.360 nan 0.000 0.459 98 M N 0.705 120.269 119.600 -0.060 0.000 2.080 98 M HA -0.144 4.335 4.480 -0.002 0.000 0.260 98 M C 2.137 178.402 176.300 -0.059 0.000 1.068 98 M CA 1.300 56.555 55.300 -0.075 0.000 1.109 98 M CB -0.534 31.994 32.600 -0.120 0.000 1.342 98 M HN 0.078 nan 8.290 nan 0.000 0.405 99 L N -0.143 121.058 121.223 -0.038 0.000 2.083 99 L HA -0.235 4.104 4.340 -0.002 0.000 0.209 99 L C 2.361 179.217 176.870 -0.023 0.000 1.083 99 L CA 1.073 55.897 54.840 -0.028 0.000 0.752 99 L CB -0.718 41.352 42.059 0.017 0.000 0.899 99 L HN 0.197 nan 8.230 nan 0.000 0.433 100 K N 0.566 120.962 120.400 -0.007 0.000 2.103 100 K HA -0.188 4.130 4.320 -0.002 0.000 0.207 100 K C 1.996 178.584 176.600 -0.020 0.000 1.048 100 K CA 1.411 57.691 56.287 -0.011 0.000 0.930 100 K CB -0.185 32.314 32.500 -0.002 0.000 0.716 100 K HN 0.389 nan 8.250 nan 0.000 0.444 101 R N -1.094 119.390 120.500 -0.028 0.000 2.334 101 R HA 0.187 4.526 4.340 -0.002 0.000 0.216 101 R C 0.511 176.784 176.300 -0.045 0.000 0.905 101 R CA 0.458 56.539 56.100 -0.032 0.000 1.064 101 R CB 0.226 30.508 30.300 -0.030 0.000 1.046 101 R HN 0.004 nan 8.270 nan 0.000 0.508 102 N N 0.578 119.243 118.700 -0.059 0.000 2.177 102 N HA 0.216 4.955 4.740 -0.002 0.000 0.218 102 N C -0.772 174.677 175.510 -0.101 0.000 1.182 102 N CA -0.005 52.994 53.050 -0.085 0.000 0.882 102 N CB 1.111 39.536 38.487 -0.104 0.000 1.052 102 N HN 0.139 nan 8.380 nan 0.000 0.519 103 L N 1.407 122.588 121.223 -0.071 0.000 2.356 103 L HA 0.472 4.811 4.340 -0.002 0.000 0.277 103 L C -0.436 176.420 176.870 -0.023 0.000 0.996 103 L CA -0.773 54.031 54.840 -0.061 0.000 0.822 103 L CB 2.656 44.689 42.059 -0.043 0.000 1.256 103 L HN -0.316 nan 8.230 nan 0.000 0.413 104 V N 4.847 124.759 119.914 -0.002 0.000 2.364 104 V HA 0.300 4.418 4.120 -0.002 0.000 0.272 104 V C 0.472 176.604 176.094 0.064 0.000 1.036 104 V CA -0.330 61.995 62.300 0.041 0.000 0.880 104 V CB 1.386 33.259 31.823 0.082 0.000 0.991 104 V HN 0.508 nan 8.190 nan 0.000 0.460 105 I N 5.765 126.361 120.570 0.044 0.000 2.533 105 I HA 0.101 4.269 4.170 -0.002 0.000 0.284 105 I C 0.922 177.069 176.117 0.050 0.000 1.109 105 I CA 0.273 61.600 61.300 0.045 0.000 1.412 105 I CB 0.960 38.976 38.000 0.026 0.000 1.396 105 I HN 0.612 nan 8.210 nan 0.000 0.543 106 L N 4.243 125.499 121.223 0.056 0.000 2.379 106 L HA 0.037 4.375 4.340 -0.002 0.000 0.190 106 L C 1.296 178.184 176.870 0.030 0.000 1.111 106 L CA 0.376 55.243 54.840 0.045 0.000 0.820 106 L CB -0.568 41.523 42.059 0.053 0.000 1.046 106 L HN 0.494 nan 8.230 nan 0.000 0.485 107 N N 0.000 118.719 118.700 0.031 0.000 1.763 107 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 107 N CA 0.000 53.063 53.050 0.022 0.000 0.885 107 N CB 0.000 38.500 38.487 0.022 0.000 1.341 107 N HN 0.000 nan 8.380 nan 0.000 0.667