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 3o4c_1_A DATA FIRST_RESID 11 DATA SEQUENCE PVLLKSTETG QYLRINPDGT VDGTRDRSDV HIQFQISPEG NGEVLLKSTE DATA SEQUENCE TGQYLRINPD GTVDGRDRSD VHIQFQISPE GNGEVLLKST ETGXXXQYLR DATA SEQUENCE INPDGTVDGX XXRDRSDVHI QFQISPEG 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.326 177.300 0.043 0.000 1.155 11 P CA 0.000 63.114 63.100 0.023 0.000 0.800 11 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 12 V N -1.731 118.231 119.914 0.082 0.000 3.046 12 V HA 0.831 4.930 4.120 -0.035 0.000 0.316 12 V C -1.031 175.150 176.094 0.146 0.000 1.104 12 V CA -0.839 61.516 62.300 0.091 0.000 1.006 12 V CB 1.725 33.592 31.823 0.074 0.000 1.058 12 V HN 0.452 nan 8.190 nan 0.000 0.440 13 L N 2.183 123.490 121.223 0.140 0.000 2.334 13 L HA 0.628 4.947 4.340 -0.035 0.000 0.273 13 L C -0.795 176.203 176.870 0.213 0.000 1.013 13 L CA -0.670 54.297 54.840 0.212 0.000 0.816 13 L CB 1.821 43.990 42.059 0.184 0.000 1.278 13 L HN 0.510 nan 8.230 nan 0.000 0.431 14 L N 3.164 124.530 121.223 0.239 0.000 2.353 14 L HA 0.481 4.800 4.340 -0.035 0.000 0.270 14 L C -0.413 176.659 176.870 0.337 0.000 1.003 14 L CA -0.320 54.605 54.840 0.142 0.000 0.862 14 L CB 1.437 43.352 42.059 -0.241 0.000 1.221 14 L HN 0.544 nan 8.230 nan 0.000 0.430 15 K N 2.366 122.940 120.400 0.290 0.000 2.323 15 K HA 0.344 4.643 4.320 -0.035 0.000 0.259 15 K C -0.091 176.443 176.600 -0.110 0.000 0.947 15 K CA -0.399 55.891 56.287 0.004 0.000 0.819 15 K CB 1.888 34.243 32.500 -0.242 0.000 1.109 15 K HN 0.452 nan 8.250 nan 0.000 0.429 16 S N 2.887 118.403 115.700 -0.307 0.000 2.515 16 S HA -0.037 4.412 4.470 -0.035 0.000 0.285 16 S C 1.262 175.658 174.600 -0.339 0.000 1.265 16 S CA 0.289 58.161 58.200 -0.547 0.000 1.079 16 S CB 0.549 63.498 63.200 -0.419 0.000 0.877 16 S HN 0.758 nan 8.310 nan 0.000 0.493 17 T N 2.317 116.683 114.554 -0.313 0.000 2.821 17 T HA -0.120 4.209 4.350 -0.035 0.000 0.267 17 T C 1.494 176.090 174.700 -0.173 0.000 1.046 17 T CA 1.320 63.303 62.100 -0.195 0.000 1.139 17 T CB -0.482 68.294 68.868 -0.153 0.000 0.871 17 T HN 0.715 nan 8.240 nan 0.000 0.454 18 E N 2.003 122.087 120.200 -0.195 0.000 2.107 18 E HA -0.085 4.244 4.350 -0.035 0.000 0.191 18 E C 2.132 178.670 176.600 -0.104 0.000 0.982 18 E CA 1.741 58.048 56.400 -0.156 0.000 0.809 18 E CB -0.403 29.170 29.700 -0.211 0.000 0.756 18 E HN 0.753 nan 8.360 nan 0.000 0.459 19 T N -4.356 110.135 114.554 -0.104 0.000 3.010 19 T HA 0.316 4.645 4.350 -0.035 0.000 0.257 19 T C 1.458 176.096 174.700 -0.103 0.000 1.020 19 T CA 0.344 62.402 62.100 -0.069 0.000 0.938 19 T CB 0.326 69.175 68.868 -0.032 0.000 1.049 19 T HN 0.321 nan 8.240 nan 0.000 0.522 20 G N 1.589 110.293 108.800 -0.160 0.000 2.187 20 G HA2 -0.276 3.663 3.960 -0.035 0.000 0.261 20 G HA3 -0.276 3.663 3.960 -0.035 0.000 0.261 20 G C -0.187 174.532 174.900 -0.302 0.000 1.000 20 G CA 0.404 45.372 45.100 -0.220 0.000 0.718 20 G HN 0.696 nan 8.290 nan 0.000 0.519 21 Q N -0.967 118.693 119.800 -0.233 0.000 2.235 21 Q HA 0.573 4.893 4.340 -0.035 0.000 0.250 21 Q C -0.466 175.408 176.000 -0.211 0.000 0.909 21 Q CA -0.617 55.088 55.803 -0.163 0.000 0.910 21 Q CB 0.882 29.599 28.738 -0.035 0.000 1.223 21 Q HN 0.442 nan 8.270 nan 0.000 0.432 22 Y N 0.975 121.329 120.300 0.089 0.000 2.323 22 Y HA 0.221 4.754 4.550 -0.029 0.000 0.331 22 Y C 0.034 176.038 175.900 0.173 0.000 1.092 22 Y CA -0.911 57.271 58.100 0.136 0.000 1.150 22 Y CB 0.680 39.217 38.460 0.128 0.000 1.200 22 Y HN 0.484 nan 8.280 nan 0.000 0.472 23 L N 4.618 126.063 121.223 0.370 0.000 2.485 23 L HA 0.216 4.535 4.340 -0.035 0.000 0.275 23 L C -0.091 177.041 176.870 0.437 0.000 1.207 23 L CA 0.276 55.311 54.840 0.325 0.000 0.855 23 L CB 0.182 42.328 42.059 0.146 0.000 1.114 23 L HN 0.769 nan 8.230 nan 0.000 0.485 24 R N 5.402 126.101 120.500 0.331 0.000 2.564 24 R HA 0.551 4.870 4.340 -0.035 0.000 0.284 24 R C -1.621 174.782 176.300 0.172 0.000 1.031 24 R CA -0.630 55.615 56.100 0.240 0.000 0.904 24 R CB 1.009 31.405 30.300 0.161 0.000 1.199 24 R HN 0.705 nan 8.270 nan 0.000 0.443 25 I N 4.356 124.974 120.570 0.080 0.000 2.321 25 I HA 0.254 4.403 4.170 -0.035 0.000 0.291 25 I C -0.124 175.951 176.117 -0.070 0.000 0.998 25 I CA -0.959 60.355 61.300 0.024 0.000 1.227 25 I CB 1.402 39.407 38.000 0.008 0.000 1.368 25 I HN 0.539 nan 8.210 nan 0.000 0.466 26 N N 8.507 127.145 118.700 -0.103 0.000 2.515 26 N HA 0.224 4.944 4.740 -0.035 0.000 0.279 26 N C -1.640 173.764 175.510 -0.176 0.000 1.164 26 N CA -1.383 51.524 53.050 -0.239 0.000 0.982 26 N CB 1.024 39.408 38.487 -0.172 0.000 1.170 26 N HN 0.355 nan 8.380 nan 0.000 0.474 27 P HA -0.136 nan 4.420 nan 0.000 0.222 27 P C 0.418 177.683 177.300 -0.058 0.000 1.147 27 P CA 1.225 64.268 63.100 -0.095 0.000 0.790 27 P CB 0.160 31.817 31.700 -0.072 0.000 0.780 28 D N -1.199 119.162 120.400 -0.064 0.000 2.349 28 D HA 0.056 4.675 4.640 -0.035 0.000 0.224 28 D C 1.496 177.785 176.300 -0.018 0.000 1.029 28 D CA 0.630 54.609 54.000 -0.034 0.000 0.879 28 D CB -0.843 39.938 40.800 -0.033 0.000 0.906 28 D HN 0.265 nan 8.370 nan 0.000 0.528 29 G N 0.015 108.804 108.800 -0.018 0.000 2.217 29 G HA2 -0.280 3.659 3.960 -0.035 0.000 0.246 29 G HA3 -0.280 3.659 3.960 -0.035 0.000 0.246 29 G C 0.560 175.469 174.900 0.015 0.000 0.990 29 G CA 0.479 45.582 45.100 0.006 0.000 0.627 29 G HN 0.798 nan 8.290 nan 0.000 0.522 30 T N -1.327 113.228 114.554 0.002 0.000 2.868 30 T HA 0.629 4.959 4.350 -0.035 0.000 0.292 30 T C -0.033 174.683 174.700 0.027 0.000 1.028 30 T CA -0.033 62.076 62.100 0.014 0.000 1.059 30 T CB 2.550 71.421 68.868 0.004 0.000 0.991 30 T HN 0.916 nan 8.240 nan 0.000 0.531 31 V N 3.437 123.380 119.914 0.049 0.000 2.531 31 V HA 0.590 4.689 4.120 -0.035 0.000 0.301 31 V C -0.756 175.384 176.094 0.076 0.000 1.034 31 V CA -0.707 61.640 62.300 0.078 0.000 0.865 31 V CB 1.506 33.392 31.823 0.105 0.000 0.995 31 V HN 1.225 nan 8.190 nan 0.000 0.424 32 D N 3.060 123.512 120.400 0.087 0.000 2.895 32 D HA 0.628 5.247 4.640 -0.035 0.000 0.320 32 D C -0.192 176.177 176.300 0.114 0.000 1.249 32 D CA -0.469 53.581 54.000 0.084 0.000 0.997 32 D CB 1.831 42.664 40.800 0.055 0.000 1.430 32 D HN 0.669 nan 8.370 nan 0.000 0.558 33 G N -1.565 107.295 108.800 0.099 0.000 2.452 33 G HA2 0.534 4.473 3.960 -0.035 0.000 0.324 33 G HA3 0.534 4.473 3.960 -0.035 0.000 0.324 33 G C -1.166 173.800 174.900 0.110 0.000 1.214 33 G CA -0.517 44.654 45.100 0.118 0.000 0.947 33 G HN 0.502 nan 8.290 nan 0.000 0.478 34 T N -0.025 114.622 114.554 0.154 0.000 2.916 34 T HA 0.425 4.755 4.350 -0.035 0.000 0.305 34 T C 0.624 175.450 174.700 0.211 0.000 1.119 34 T CA -0.677 61.513 62.100 0.149 0.000 1.008 34 T CB 1.561 70.513 68.868 0.139 0.000 1.129 34 T HN 0.414 nan 8.240 nan 0.000 0.480 35 R N 1.341 121.937 120.500 0.160 0.000 2.334 35 R HA 0.152 4.471 4.340 -0.035 0.000 0.216 35 R C -0.199 176.222 176.300 0.203 0.000 0.905 35 R CA -0.211 56.007 56.100 0.196 0.000 1.064 35 R CB 0.231 30.590 30.300 0.099 0.000 1.046 35 R HN 0.476 nan 8.270 nan 0.000 0.508 36 D N 1.183 121.673 120.400 0.150 0.000 2.416 36 D HA -0.028 4.591 4.640 -0.035 0.000 0.240 36 D C 1.024 177.349 176.300 0.041 0.000 1.250 36 D CA -0.005 54.047 54.000 0.087 0.000 0.967 36 D CB 0.690 41.527 40.800 0.063 0.000 1.059 36 D HN -0.135 nan 8.370 nan 0.000 0.512 37 R N 1.931 122.440 120.500 0.014 0.000 2.293 37 R HA -0.115 4.205 4.340 -0.035 0.000 0.219 37 R C 1.675 177.904 176.300 -0.119 0.000 1.091 37 R CA 1.579 57.602 56.100 -0.127 0.000 1.004 37 R CB -0.158 30.104 30.300 -0.064 0.000 0.865 37 R HN 0.337 nan 8.270 nan 0.000 0.469 38 S N -1.280 114.388 115.700 -0.054 0.000 2.548 38 S HA 0.018 4.467 4.470 -0.035 0.000 0.215 38 S C 0.340 174.909 174.600 -0.052 0.000 0.976 38 S CA -0.298 57.872 58.200 -0.050 0.000 0.908 38 S CB -0.054 63.131 63.200 -0.025 0.000 0.781 38 S HN 0.211 nan 8.310 nan 0.000 0.519 39 D N 2.652 123.030 120.400 -0.037 0.000 2.371 39 D HA 0.077 4.696 4.640 -0.035 0.000 0.256 39 D C 1.636 177.887 176.300 -0.081 0.000 1.193 39 D CA 0.211 54.203 54.000 -0.013 0.000 0.881 39 D CB 1.765 42.599 40.800 0.057 0.000 1.143 39 D HN 0.175 nan 8.370 nan 0.000 0.473 40 V N 2.588 122.403 119.914 -0.164 0.000 2.720 40 V HA -0.185 3.914 4.120 -0.035 0.000 0.256 40 V C 1.382 177.290 176.094 -0.310 0.000 1.082 40 V CA 1.329 63.475 62.300 -0.257 0.000 1.101 40 V CB -1.110 30.516 31.823 -0.328 0.000 0.693 40 V HN 0.520 nan 8.190 nan 0.000 0.479 41 H N 1.063 120.071 119.070 -0.102 0.000 2.556 41 H HA 0.262 4.797 4.556 -0.035 0.000 0.268 41 H C 1.875 177.102 175.328 -0.168 0.000 0.996 41 H CA 1.253 57.217 56.048 -0.139 0.000 1.157 41 H CB -0.206 29.501 29.762 -0.092 0.000 1.355 41 H HN 0.702 nan 8.280 nan 0.000 0.597 42 I N -1.843 118.709 120.570 -0.029 0.000 3.793 42 I HA 0.087 4.236 4.170 -0.035 0.000 0.315 42 I C -0.109 176.013 176.117 0.008 0.000 1.275 42 I CA -0.001 61.323 61.300 0.040 0.000 1.214 42 I CB 0.091 38.116 38.000 0.042 0.000 1.018 42 I HN 0.016 nan 8.210 nan 0.000 0.439 43 Q N 1.571 121.274 119.800 -0.163 0.000 2.279 43 Q HA 0.503 4.822 4.340 -0.035 0.000 0.256 43 Q C -1.379 174.450 176.000 -0.285 0.000 0.937 43 Q CA -0.243 55.489 55.803 -0.117 0.000 0.933 43 Q CB 1.494 30.157 28.738 -0.125 0.000 1.189 43 Q HN 0.248 nan 8.270 nan 0.000 0.417 44 F N 0.673 120.604 119.950 -0.030 0.000 2.579 44 F HA 0.351 4.858 4.527 -0.032 0.000 0.324 44 F C 0.055 175.837 175.800 -0.031 0.000 1.058 44 F CA -0.835 57.144 58.000 -0.036 0.000 0.944 44 F CB 1.882 40.856 39.000 -0.042 0.000 1.245 44 F HN 0.332 nan 8.300 nan 0.000 0.477 45 Q N 2.174 122.070 119.800 0.160 0.000 2.316 45 Q HA 0.576 4.895 4.340 -0.035 0.000 0.264 45 Q C -1.140 174.933 176.000 0.122 0.000 0.987 45 Q CA -0.577 55.287 55.803 0.103 0.000 0.852 45 Q CB 2.678 31.447 28.738 0.051 0.000 1.287 45 Q HN 0.490 nan 8.270 nan 0.000 0.448 46 I N 2.398 123.019 120.570 0.085 0.000 2.304 46 I HA 0.227 4.376 4.170 -0.035 0.000 0.291 46 I C -0.052 176.108 176.117 0.071 0.000 1.018 46 I CA -0.261 61.078 61.300 0.066 0.000 1.260 46 I CB 0.966 38.982 38.000 0.027 0.000 1.390 46 I HN 0.558 nan 8.210 nan 0.000 0.475 47 S N 6.365 122.121 115.700 0.094 0.000 2.536 47 S HA 0.676 5.126 4.470 -0.035 0.000 0.298 47 S C -2.813 171.830 174.600 0.072 0.000 1.083 47 S CA -1.860 56.392 58.200 0.086 0.000 0.995 47 S CB 1.869 65.138 63.200 0.116 0.000 1.058 47 S HN 0.199 nan 8.310 nan 0.000 0.488 48 P HA 0.374 nan 4.420 nan 0.000 0.271 48 P C -0.863 176.455 177.300 0.030 0.000 1.216 48 P CA -0.009 63.113 63.100 0.037 0.000 0.771 48 P CB 0.373 32.090 31.700 0.028 0.000 0.864 49 E N 2.752 122.964 120.200 0.021 0.000 2.141 49 E HA 0.504 4.833 4.350 -0.035 0.000 0.259 49 E C 0.703 177.300 176.600 -0.005 0.000 0.883 49 E CA -0.203 56.197 56.400 -0.000 0.000 0.744 49 E CB 0.047 29.740 29.700 -0.011 0.000 1.150 49 E HN 0.644 nan 8.360 nan 0.000 0.420 50 G N 4.873 113.669 108.800 -0.007 0.000 2.566 50 G HA2 -0.416 3.524 3.960 -0.035 0.000 0.280 50 G HA3 -0.416 3.524 3.960 -0.035 0.000 0.280 50 G C 0.573 175.472 174.900 -0.001 0.000 1.225 50 G CA 0.536 45.632 45.100 -0.008 0.000 0.966 50 G HN 0.763 nan 8.290 nan 0.000 0.560 51 N N 0.104 118.803 118.700 -0.002 0.000 2.250 51 N HA 0.392 5.111 4.740 -0.035 0.000 0.190 51 N C 1.688 177.201 175.510 0.005 0.000 1.116 51 N CA 1.601 54.652 53.050 0.002 0.000 0.881 51 N CB 0.395 38.882 38.487 0.000 0.000 1.006 51 N HN 1.160 nan 8.380 nan 0.000 0.491 52 G N -1.133 107.668 108.800 0.003 0.000 2.945 52 G HA2 0.224 4.163 3.960 -0.035 0.000 0.225 52 G HA3 0.224 4.163 3.960 -0.035 0.000 0.225 52 G C 0.073 174.980 174.900 0.012 0.000 1.046 52 G CA -0.240 44.863 45.100 0.006 0.000 0.842 52 G HN 0.258 nan 8.290 nan 0.000 0.543 53 E N -0.716 119.491 120.200 0.012 0.000 2.334 53 E HA 0.644 4.973 4.350 -0.035 0.000 0.256 53 E C -0.868 175.758 176.600 0.043 0.000 0.958 53 E CA -0.946 55.469 56.400 0.026 0.000 0.821 53 E CB 2.809 32.514 29.700 0.007 0.000 1.269 53 E HN 0.142 nan 8.360 nan 0.000 0.413 54 V N -1.790 118.170 119.914 0.077 0.000 3.130 54 V HA 0.631 4.730 4.120 -0.035 0.000 0.310 54 V C -1.143 175.039 176.094 0.146 0.000 1.158 54 V CA -1.034 61.320 62.300 0.090 0.000 1.029 54 V CB 1.302 33.168 31.823 0.072 0.000 1.057 54 V HN 0.494 nan 8.190 nan 0.000 0.436 55 L N 2.177 123.485 121.223 0.142 0.000 2.334 55 L HA 0.648 4.967 4.340 -0.035 0.000 0.273 55 L C -0.867 176.126 176.870 0.204 0.000 1.013 55 L CA -0.713 54.256 54.840 0.215 0.000 0.816 55 L CB 1.895 44.069 42.059 0.192 0.000 1.278 55 L HN 0.528 nan 8.230 nan 0.000 0.431 56 L N 3.110 124.457 121.223 0.207 0.000 2.324 56 L HA 0.494 4.813 4.340 -0.035 0.000 0.274 56 L C -0.323 176.733 176.870 0.311 0.000 1.012 56 L CA -0.286 54.614 54.840 0.100 0.000 0.859 56 L CB 1.245 43.123 42.059 -0.302 0.000 1.224 56 L HN 0.521 nan 8.230 nan 0.000 0.429 57 K N 1.982 122.558 120.400 0.293 0.000 2.244 57 K HA 0.369 4.669 4.320 -0.035 0.000 0.260 57 K C -0.159 176.423 176.600 -0.029 0.000 0.951 57 K CA -0.446 55.876 56.287 0.058 0.000 0.826 57 K CB 1.968 34.384 32.500 -0.139 0.000 1.108 57 K HN 0.433 nan 8.250 nan 0.000 0.433 58 S N 2.587 118.146 115.700 -0.235 0.000 2.515 58 S HA -0.003 4.446 4.470 -0.035 0.000 0.285 58 S C 0.866 175.294 174.600 -0.287 0.000 1.265 58 S CA -0.095 57.840 58.200 -0.441 0.000 1.079 58 S CB 0.582 63.584 63.200 -0.330 0.000 0.877 58 S HN 0.714 nan 8.310 nan 0.000 0.493 59 T N 4.806 119.193 114.554 -0.278 0.000 2.708 59 T HA -0.074 4.255 4.350 -0.035 0.000 0.266 59 T C 1.536 176.142 174.700 -0.157 0.000 1.037 59 T CA 1.292 63.287 62.100 -0.174 0.000 1.146 59 T CB -0.166 68.613 68.868 -0.148 0.000 0.865 59 T HN 0.677 nan 8.240 nan 0.000 0.435 60 E N 0.681 120.774 120.200 -0.178 0.000 2.299 60 E HA -0.004 4.326 4.350 -0.035 0.000 0.193 60 E C 2.369 178.916 176.600 -0.088 0.000 0.998 60 E CA 1.180 57.492 56.400 -0.147 0.000 0.851 60 E CB -0.149 29.411 29.700 -0.233 0.000 0.795 60 E HN 0.716 nan 8.360 nan 0.000 0.492 61 T N -4.145 110.359 114.554 -0.084 0.000 2.959 61 T HA 0.316 4.646 4.350 -0.035 0.000 0.254 61 T C 1.540 176.183 174.700 -0.094 0.000 1.003 61 T CA 0.722 62.790 62.100 -0.053 0.000 0.950 61 T CB 0.690 69.546 68.868 -0.020 0.000 1.090 61 T HN 0.162 nan 8.240 nan 0.000 0.503 62 G N 1.551 110.260 108.800 -0.152 0.000 2.162 62 G HA2 -0.255 3.684 3.960 -0.035 0.000 0.260 62 G HA3 -0.255 3.684 3.960 -0.035 0.000 0.260 62 G C -0.154 174.558 174.900 -0.313 0.000 0.976 62 G CA 0.273 45.245 45.100 -0.213 0.000 0.655 62 G HN 0.718 nan 8.290 nan 0.000 0.533 63 Q N -0.732 118.929 119.800 -0.232 0.000 2.299 63 Q HA 0.584 4.903 4.340 -0.035 0.000 0.246 63 Q C -0.445 175.415 176.000 -0.233 0.000 0.935 63 Q CA -0.409 55.290 55.803 -0.173 0.000 0.887 63 Q CB 0.829 29.542 28.738 -0.042 0.000 1.223 63 Q HN 0.455 nan 8.270 nan 0.000 0.439 64 Y N 0.635 120.988 120.300 0.089 0.000 2.334 64 Y HA 0.284 4.813 4.550 -0.036 0.000 0.328 64 Y C 0.105 176.103 175.900 0.164 0.000 1.130 64 Y CA -0.796 57.383 58.100 0.131 0.000 1.163 64 Y CB 0.853 39.388 38.460 0.124 0.000 1.207 64 Y HN 0.397 nan 8.280 nan 0.000 0.471 65 L N 4.094 125.536 121.223 0.364 0.000 2.410 65 L HA 0.305 4.624 4.340 -0.035 0.000 0.273 65 L C 0.102 177.224 176.870 0.419 0.000 1.152 65 L CA 0.145 55.172 54.840 0.313 0.000 0.855 65 L CB 0.558 42.705 42.059 0.146 0.000 1.129 65 L HN 0.586 nan 8.230 nan 0.000 0.463 66 R N 4.397 125.082 120.500 0.308 0.000 2.561 66 R HA 0.589 4.908 4.340 -0.035 0.000 0.297 66 R C -1.268 175.135 176.300 0.173 0.000 0.969 66 R CA -0.593 55.646 56.100 0.231 0.000 0.879 66 R CB 1.303 31.699 30.300 0.161 0.000 1.178 66 R HN 0.566 nan 8.270 nan 0.000 0.445 67 I N 4.409 125.035 120.570 0.092 0.000 2.330 67 I HA 0.256 4.405 4.170 -0.035 0.000 0.289 67 I C -0.156 175.896 176.117 -0.107 0.000 1.001 67 I CA -0.974 60.340 61.300 0.023 0.000 1.193 67 I CB 1.456 39.466 38.000 0.016 0.000 1.345 67 I HN 0.545 nan 8.210 nan 0.000 0.461 68 N N 7.747 126.365 118.700 -0.136 0.000 2.483 68 N HA 0.190 4.909 4.740 -0.035 0.000 0.269 68 N C -1.743 173.608 175.510 -0.266 0.000 1.209 68 N CA -1.362 51.514 53.050 -0.290 0.000 0.969 68 N CB 0.849 39.234 38.487 -0.170 0.000 1.173 68 N HN 0.258 nan 8.380 nan 0.000 0.475 69 P HA -0.175 nan 4.420 nan 0.000 0.217 69 P C 0.547 177.792 177.300 -0.091 0.000 1.151 69 P CA 1.436 64.433 63.100 -0.171 0.000 0.849 69 P CB 0.094 31.716 31.700 -0.131 0.000 0.787 70 D N -2.244 118.107 120.400 -0.082 0.000 2.349 70 D HA 0.058 4.677 4.640 -0.035 0.000 0.224 70 D C 1.431 177.715 176.300 -0.027 0.000 1.029 70 D CA 0.784 54.758 54.000 -0.043 0.000 0.879 70 D CB -0.879 39.900 40.800 -0.035 0.000 0.906 70 D HN 0.272 nan 8.370 nan 0.000 0.528 71 G N -0.096 108.685 108.800 -0.032 0.000 2.194 71 G HA2 -0.261 3.678 3.960 -0.035 0.000 0.236 71 G HA3 -0.261 3.678 3.960 -0.035 0.000 0.236 71 G C 0.526 175.429 174.900 0.006 0.000 0.987 71 G CA 0.351 45.448 45.100 -0.005 0.000 0.635 71 G HN 0.778 nan 8.290 nan 0.000 0.520 72 T N -1.310 113.239 114.554 -0.007 0.000 2.868 72 T HA 0.637 4.967 4.350 -0.035 0.000 0.292 72 T C -0.066 174.647 174.700 0.022 0.000 1.028 72 T CA -0.081 62.024 62.100 0.009 0.000 1.059 72 T CB 2.606 71.475 68.868 0.002 0.000 0.991 72 T HN 0.910 nan 8.240 nan 0.000 0.531 73 V N 3.474 123.415 119.914 0.046 0.000 2.525 73 V HA 0.574 4.673 4.120 -0.035 0.000 0.299 73 V C -0.815 175.324 176.094 0.075 0.000 1.034 73 V CA -0.722 61.624 62.300 0.077 0.000 0.863 73 V CB 1.463 33.348 31.823 0.103 0.000 0.999 73 V HN 1.221 nan 8.190 nan 0.000 0.423 74 D N 3.170 123.622 120.400 0.086 0.000 2.812 74 D HA 0.676 5.295 4.640 -0.035 0.000 0.318 74 D C 0.007 176.372 176.300 0.108 0.000 1.234 74 D CA -0.323 53.725 54.000 0.081 0.000 0.989 74 D CB 1.715 42.547 40.800 0.055 0.000 1.442 74 D HN 0.622 nan 8.370 nan 0.000 0.537 75 G N -1.599 107.256 108.800 0.092 0.000 2.667 75 G HA2 0.578 4.517 3.960 -0.035 0.000 0.310 75 G HA3 0.578 4.517 3.960 -0.035 0.000 0.310 75 G C -0.074 174.888 174.900 0.103 0.000 1.259 75 G CA -0.823 44.341 45.100 0.107 0.000 1.019 75 G HN 0.373 nan 8.290 nan 0.000 0.496 76 R N -0.906 119.685 120.500 0.152 0.000 2.538 76 R HA 0.119 4.439 4.340 -0.035 0.000 0.372 76 R C -0.664 175.747 176.300 0.185 0.000 0.950 76 R CA -0.385 55.825 56.100 0.183 0.000 1.168 76 R CB 0.931 31.286 30.300 0.092 0.000 1.542 76 R HN 0.466 nan 8.270 nan 0.000 0.536 77 D N 1.545 122.030 120.400 0.142 0.000 2.383 77 D HA 0.004 4.623 4.640 -0.035 0.000 0.245 77 D C 1.095 177.425 176.300 0.050 0.000 1.263 77 D CA 0.018 54.069 54.000 0.085 0.000 0.936 77 D CB 0.865 41.702 40.800 0.061 0.000 1.053 77 D HN -0.146 nan 8.370 nan 0.000 0.507 78 R N 1.870 122.390 120.500 0.032 0.000 2.241 78 R HA -0.109 4.210 4.340 -0.035 0.000 0.224 78 R C 1.720 177.964 176.300 -0.092 0.000 1.101 78 R CA 1.501 57.555 56.100 -0.077 0.000 0.995 78 R CB -0.232 30.052 30.300 -0.028 0.000 0.870 78 R HN 0.346 nan 8.270 nan 0.000 0.463 79 S N -1.166 114.507 115.700 -0.044 0.000 2.593 79 S HA 0.023 4.472 4.470 -0.035 0.000 0.217 79 S C 0.360 174.925 174.600 -0.057 0.000 0.966 79 S CA -0.341 57.830 58.200 -0.049 0.000 0.914 79 S CB -0.113 63.071 63.200 -0.027 0.000 0.776 79 S HN 0.211 nan 8.310 nan 0.000 0.523 80 D N 2.520 122.892 120.400 -0.046 0.000 2.383 80 D HA 0.056 4.675 4.640 -0.035 0.000 0.252 80 D C 1.507 177.746 176.300 -0.102 0.000 1.166 80 D CA 0.183 54.164 54.000 -0.033 0.000 0.879 80 D CB 1.820 42.640 40.800 0.033 0.000 1.164 80 D HN 0.220 nan 8.370 nan 0.000 0.462 81 V N 2.757 122.553 119.914 -0.197 0.000 3.444 81 V HA -0.046 4.053 4.120 -0.035 0.000 0.271 81 V C 1.152 176.995 176.094 -0.419 0.000 1.188 81 V CA 0.911 63.017 62.300 -0.323 0.000 1.168 81 V CB -0.638 30.953 31.823 -0.388 0.000 0.810 81 V HN 0.532 nan 8.190 nan 0.000 0.500 82 H N 0.766 119.779 119.070 -0.096 0.000 2.505 82 H HA 0.383 4.918 4.556 -0.035 0.000 0.289 82 H C 1.650 176.881 175.328 -0.161 0.000 1.052 82 H CA 0.852 56.819 56.048 -0.134 0.000 1.156 82 H CB 0.515 30.224 29.762 -0.088 0.000 1.507 82 H HN 0.687 nan 8.280 nan 0.000 0.548 83 I N -1.869 118.674 120.570 -0.045 0.000 3.956 83 I HA 0.192 4.341 4.170 -0.035 0.000 0.333 83 I C -0.298 175.821 176.117 0.004 0.000 1.302 83 I CA -0.249 61.073 61.300 0.036 0.000 1.122 83 I CB 0.314 38.336 38.000 0.037 0.000 1.013 83 I HN -0.207 nan 8.210 nan 0.000 0.405 84 Q N 1.600 121.297 119.800 -0.171 0.000 2.279 84 Q HA 0.574 4.894 4.340 -0.035 0.000 0.256 84 Q C -1.277 174.552 176.000 -0.284 0.000 0.937 84 Q CA 0.274 56.006 55.803 -0.117 0.000 0.933 84 Q CB 1.338 30.003 28.738 -0.122 0.000 1.189 84 Q HN 0.273 nan 8.270 nan 0.000 0.417 85 F N 0.361 120.290 119.950 -0.035 0.000 2.579 85 F HA 0.463 4.967 4.527 -0.038 0.000 0.324 85 F C 0.163 175.941 175.800 -0.037 0.000 1.058 85 F CA -0.913 57.062 58.000 -0.042 0.000 0.944 85 F CB 1.851 40.822 39.000 -0.048 0.000 1.245 85 F HN 0.273 nan 8.300 nan 0.000 0.477 86 Q N 1.890 121.781 119.800 0.151 0.000 2.337 86 Q HA 0.566 4.885 4.340 -0.035 0.000 0.266 86 Q C -1.201 174.868 176.000 0.114 0.000 1.023 86 Q CA -0.679 55.181 55.803 0.095 0.000 0.829 86 Q CB 2.935 31.698 28.738 0.042 0.000 1.306 86 Q HN 0.498 nan 8.270 nan 0.000 0.449 87 I N 2.322 122.941 120.570 0.081 0.000 2.304 87 I HA 0.192 4.341 4.170 -0.035 0.000 0.291 87 I C -0.105 176.057 176.117 0.073 0.000 1.018 87 I CA -0.345 60.995 61.300 0.067 0.000 1.260 87 I CB 1.128 39.146 38.000 0.030 0.000 1.390 87 I HN 0.510 nan 8.210 nan 0.000 0.475 88 S N 6.614 122.374 115.700 0.100 0.000 2.456 88 S HA 0.558 5.007 4.470 -0.035 0.000 0.316 88 S C -2.617 172.028 174.600 0.075 0.000 1.089 88 S CA -1.793 56.461 58.200 0.091 0.000 1.101 88 S CB 1.379 64.652 63.200 0.122 0.000 0.995 88 S HN 0.224 nan 8.310 nan 0.000 0.468 89 P HA 0.189 nan 4.420 nan 0.000 0.265 89 P C 0.298 177.619 177.300 0.035 0.000 1.193 89 P CA 0.241 63.365 63.100 0.040 0.000 0.765 89 P CB 0.663 32.382 31.700 0.031 0.000 0.823 90 E N 2.459 122.675 120.200 0.026 0.000 2.399 90 E HA 0.273 4.602 4.350 -0.035 0.000 0.206 90 E C 0.233 176.834 176.600 0.001 0.000 0.812 90 E CA 0.693 57.099 56.400 0.010 0.000 1.138 90 E CB 0.123 29.825 29.700 0.003 0.000 1.140 90 E HN 0.561 nan 8.360 nan 0.000 0.536 91 G N 1.834 110.637 108.800 0.005 0.000 2.850 91 G HA2 -0.190 3.749 3.960 -0.035 0.000 0.686 91 G HA3 -0.190 3.749 3.960 -0.035 0.000 0.686 91 G C -0.767 174.127 174.900 -0.010 0.000 1.164 91 G CA -0.194 44.906 45.100 -0.001 0.000 0.826 91 G HN 0.455 nan 8.290 nan 0.000 0.586 92 N N 1.407 120.101 118.700 -0.010 0.000 2.437 92 N HA 0.570 5.289 4.740 -0.035 0.000 0.259 92 N C 1.263 176.774 175.510 0.001 0.000 0.983 92 N CA 0.156 53.204 53.050 -0.004 0.000 0.937 92 N CB 1.315 39.799 38.487 -0.005 0.000 1.122 92 N HN 2.307 nan 8.380 nan 0.000 0.499 93 G N 1.310 110.115 108.800 0.008 0.000 2.189 93 G HA2 -0.293 3.646 3.960 -0.035 0.000 0.267 93 G HA3 -0.293 3.646 3.960 -0.035 0.000 0.267 93 G C -0.356 174.556 174.900 0.021 0.000 0.975 93 G CA 0.414 45.523 45.100 0.015 0.000 0.644 93 G HN 0.685 nan 8.290 nan 0.000 0.537 94 E N -0.428 119.782 120.200 0.017 0.000 2.248 94 E HA 0.625 4.954 4.350 -0.035 0.000 0.272 94 E C 0.292 176.919 176.600 0.045 0.000 1.008 94 E CA -0.342 56.074 56.400 0.027 0.000 0.856 94 E CB 2.480 32.181 29.700 0.001 0.000 1.120 94 E HN 0.776 nan 8.360 nan 0.000 0.397 95 V N -0.538 119.425 119.914 0.082 0.000 3.102 95 V HA 0.607 4.706 4.120 -0.035 0.000 0.312 95 V C -0.887 175.297 176.094 0.150 0.000 1.135 95 V CA -1.068 61.288 62.300 0.094 0.000 1.022 95 V CB 1.386 33.255 31.823 0.077 0.000 1.056 95 V HN 0.518 nan 8.190 nan 0.000 0.436 96 L N 2.298 123.612 121.223 0.151 0.000 2.334 96 L HA 0.642 4.961 4.340 -0.035 0.000 0.272 96 L C -0.805 176.203 176.870 0.230 0.000 1.020 96 L CA -0.717 54.262 54.840 0.233 0.000 0.812 96 L CB 1.792 43.981 42.059 0.217 0.000 1.264 96 L HN 0.523 nan 8.230 nan 0.000 0.439 97 L N 3.030 124.399 121.223 0.243 0.000 2.324 97 L HA 0.475 4.794 4.340 -0.035 0.000 0.274 97 L C -0.334 176.722 176.870 0.309 0.000 1.012 97 L CA -0.298 54.620 54.840 0.130 0.000 0.859 97 L CB 1.314 43.226 42.059 -0.245 0.000 1.224 97 L HN 0.527 nan 8.230 nan 0.000 0.429 98 K N 2.245 122.795 120.400 0.251 0.000 2.274 98 K HA 0.352 4.651 4.320 -0.035 0.000 0.262 98 K C -0.144 176.409 176.600 -0.079 0.000 0.961 98 K CA -0.386 55.881 56.287 -0.034 0.000 0.833 98 K CB 1.887 34.215 32.500 -0.287 0.000 1.102 98 K HN 0.444 nan 8.250 nan 0.000 0.436 99 S N 2.493 118.030 115.700 -0.272 0.000 2.525 99 S HA -0.032 4.417 4.470 -0.035 0.000 0.285 99 S C 1.338 175.751 174.600 -0.312 0.000 1.283 99 S CA 0.128 58.024 58.200 -0.507 0.000 1.072 99 S CB 0.569 63.533 63.200 -0.393 0.000 0.867 99 S HN 0.754 nan 8.310 nan 0.000 0.492 100 T N 2.375 116.756 114.554 -0.288 0.000 2.821 100 T HA -0.083 4.246 4.350 -0.035 0.000 0.267 100 T C 1.490 176.100 174.700 -0.150 0.000 1.046 100 T CA 1.254 63.247 62.100 -0.179 0.000 1.139 100 T CB -0.420 68.364 68.868 -0.141 0.000 0.871 100 T HN 0.670 nan 8.240 nan 0.000 0.454 101 E N 1.792 121.897 120.200 -0.158 0.000 2.107 101 E HA -0.069 4.260 4.350 -0.035 0.000 0.191 101 E C 2.137 178.710 176.600 -0.045 0.000 0.982 101 E CA 1.656 57.990 56.400 -0.109 0.000 0.809 101 E CB -0.256 29.350 29.700 -0.158 0.000 0.756 101 E HN 0.783 nan 8.360 nan 0.000 0.459 102 T N -3.552 110.973 114.554 -0.049 0.000 3.010 102 T HA 0.458 4.787 4.350 -0.035 0.000 0.257 102 T C 0.933 175.585 174.700 -0.080 0.000 1.020 102 T CA 0.179 62.257 62.100 -0.038 0.000 0.938 102 T CB 0.236 69.089 68.868 -0.024 0.000 1.049 102 T HN 0.332 nan 8.240 nan 0.000 0.522 108 Y N 0.758 121.111 120.300 0.088 0.000 2.308 108 Y HA 0.412 4.948 4.550 -0.022 0.000 0.329 108 Y C 0.159 176.157 175.900 0.164 0.000 1.111 108 Y CA -0.824 57.356 58.100 0.133 0.000 1.179 108 Y CB 0.757 39.292 38.460 0.125 0.000 1.201 108 Y HN 0.494 nan 8.280 nan 0.000 0.483 109 L N 4.495 125.926 121.223 0.346 0.000 2.453 109 L HA 0.225 4.544 4.340 -0.035 0.000 0.272 109 L C -0.095 177.016 176.870 0.401 0.000 1.182 109 L CA 0.249 55.264 54.840 0.292 0.000 0.858 109 L CB 0.169 42.299 42.059 0.118 0.000 1.120 109 L HN 0.721 nan 8.230 nan 0.000 0.474 110 R N 5.250 125.935 120.500 0.308 0.000 2.575 110 R HA 0.587 4.907 4.340 -0.035 0.000 0.293 110 R C -1.469 174.945 176.300 0.190 0.000 0.983 110 R CA -0.600 55.646 56.100 0.243 0.000 0.887 110 R CB 1.023 31.420 30.300 0.162 0.000 1.184 110 R HN 0.693 nan 8.270 nan 0.000 0.445 111 I N 4.327 124.971 120.570 0.124 0.000 2.321 111 I HA 0.265 4.414 4.170 -0.035 0.000 0.291 111 I C -0.171 175.937 176.117 -0.016 0.000 0.998 111 I CA -0.967 60.372 61.300 0.064 0.000 1.227 111 I CB 1.475 39.501 38.000 0.043 0.000 1.368 111 I HN 0.555 nan 8.210 nan 0.000 0.466 112 N N 7.791 126.456 118.700 -0.059 0.000 2.493 112 N HA 0.241 4.960 4.740 -0.035 0.000 0.275 112 N C -1.789 173.649 175.510 -0.120 0.000 1.186 112 N CA -1.483 51.458 53.050 -0.183 0.000 0.978 112 N CB 1.004 39.400 38.487 -0.152 0.000 1.184 112 N HN 0.267 nan 8.380 nan 0.000 0.487 113 P HA -0.116 nan 4.420 nan 0.000 0.219 113 P C 0.455 177.734 177.300 -0.036 0.000 1.146 113 P CA 1.189 64.256 63.100 -0.055 0.000 0.808 113 P CB 0.110 31.787 31.700 -0.039 0.000 0.779 114 D N -1.719 118.655 120.400 -0.044 0.000 2.349 114 D HA 0.062 4.681 4.640 -0.035 0.000 0.224 114 D C 1.449 177.744 176.300 -0.008 0.000 1.029 114 D CA 0.655 54.642 54.000 -0.022 0.000 0.879 114 D CB -0.937 39.849 40.800 -0.024 0.000 0.906 114 D HN 0.243 nan 8.370 nan 0.000 0.528 115 G N -0.019 108.778 108.800 -0.006 0.000 2.195 115 G HA2 -0.275 3.664 3.960 -0.035 0.000 0.246 115 G HA3 -0.275 3.664 3.960 -0.035 0.000 0.246 115 G C 0.537 175.451 174.900 0.024 0.000 0.984 115 G CA 0.404 45.513 45.100 0.015 0.000 0.633 115 G HN 0.784 nan 8.290 nan 0.000 0.525 116 T N -1.182 113.378 114.554 0.010 0.000 2.898 116 T HA 0.604 4.933 4.350 -0.035 0.000 0.301 116 T C 0.051 174.771 174.700 0.034 0.000 1.049 116 T CA -0.010 62.101 62.100 0.019 0.000 1.095 116 T CB 2.566 71.437 68.868 0.006 0.000 0.976 116 T HN 0.895 nan 8.240 nan 0.000 0.539 117 V N 3.543 123.489 119.914 0.054 0.000 2.540 117 V HA 0.638 4.737 4.120 -0.035 0.000 0.302 117 V C -0.691 175.448 176.094 0.076 0.000 1.035 117 V CA -0.683 61.667 62.300 0.082 0.000 0.873 117 V CB 1.551 33.439 31.823 0.108 0.000 0.992 117 V HN 1.241 nan 8.190 nan 0.000 0.428 118 D N 2.863 123.315 120.400 0.087 0.000 2.825 118 D HA 0.667 5.286 4.640 -0.035 0.000 0.327 118 D C -0.081 176.283 176.300 0.106 0.000 1.277 118 D CA -0.228 53.818 54.000 0.078 0.000 0.950 118 D CB 1.525 42.355 40.800 0.048 0.000 1.438 118 D HN 0.671 nan 8.370 nan 0.000 0.526 124 D N 2.189 122.686 120.400 0.161 0.000 2.402 124 D HA 0.069 4.688 4.640 -0.035 0.000 0.235 124 D C 1.026 177.339 176.300 0.021 0.000 1.226 124 D CA 0.122 54.175 54.000 0.087 0.000 0.918 124 D CB 0.721 41.557 40.800 0.059 0.000 1.043 124 D HN 0.043 nan 8.370 nan 0.000 0.506 125 R N 1.977 122.465 120.500 -0.019 0.000 2.241 125 R HA -0.114 4.205 4.340 -0.035 0.000 0.224 125 R C 1.424 177.614 176.300 -0.182 0.000 1.101 125 R CA 1.274 57.236 56.100 -0.230 0.000 0.995 125 R CB 0.138 30.354 30.300 -0.139 0.000 0.870 125 R HN 0.423 nan 8.270 nan 0.000 0.463 126 S N -0.617 115.031 115.700 -0.087 0.000 2.575 126 S HA -0.013 4.436 4.470 -0.035 0.000 0.215 126 S C 0.283 174.841 174.600 -0.070 0.000 0.966 126 S CA -0.425 57.730 58.200 -0.073 0.000 0.911 126 S CB 0.139 63.314 63.200 -0.041 0.000 0.780 126 S HN 0.150 nan 8.310 nan 0.000 0.514 127 D N 2.588 122.953 120.400 -0.059 0.000 2.371 127 D HA 0.054 4.673 4.640 -0.035 0.000 0.256 127 D C 1.622 177.868 176.300 -0.090 0.000 1.193 127 D CA 0.147 54.133 54.000 -0.023 0.000 0.881 127 D CB 1.791 42.621 40.800 0.050 0.000 1.143 127 D HN 0.179 nan 8.370 nan 0.000 0.473 128 V N 2.641 122.445 119.914 -0.183 0.000 2.913 128 V HA -0.153 3.946 4.120 -0.035 0.000 0.260 128 V C 1.205 177.083 176.094 -0.361 0.000 1.098 128 V CA 1.260 63.378 62.300 -0.303 0.000 1.121 128 V CB -1.074 30.520 31.823 -0.383 0.000 0.714 128 V HN 0.503 nan 8.190 nan 0.000 0.487 129 H N 0.835 119.851 119.070 -0.091 0.000 2.533 129 H HA 0.364 4.905 4.556 -0.024 0.000 0.271 129 H C 1.719 176.965 175.328 -0.137 0.000 1.000 129 H CA 1.003 56.980 56.048 -0.118 0.000 1.149 129 H CB -0.058 29.662 29.762 -0.070 0.000 1.375 129 H HN 0.690 nan 8.280 nan 0.000 0.582 130 I N -2.256 118.300 120.570 -0.024 0.000 3.956 130 I HA 0.194 4.343 4.170 -0.035 0.000 0.333 130 I C -0.228 175.900 176.117 0.019 0.000 1.302 130 I CA -0.283 61.053 61.300 0.060 0.000 1.122 130 I CB 0.335 38.382 38.000 0.078 0.000 1.013 130 I HN -0.109 nan 8.210 nan 0.000 0.405 131 Q N 1.598 121.299 119.800 -0.164 0.000 2.279 131 Q HA 0.548 4.867 4.340 -0.035 0.000 0.256 131 Q C -1.352 174.460 176.000 -0.313 0.000 0.937 131 Q CA 0.281 56.006 55.803 -0.130 0.000 0.933 131 Q CB 1.286 29.942 28.738 -0.138 0.000 1.189 131 Q HN 0.318 nan 8.270 nan 0.000 0.417 132 F N 0.893 120.823 119.950 -0.033 0.000 2.561 132 F HA 0.391 4.902 4.527 -0.026 0.000 0.321 132 F C -0.164 175.616 175.800 -0.034 0.000 1.065 132 F CA -0.918 57.058 58.000 -0.039 0.000 0.934 132 F CB 1.754 40.727 39.000 -0.046 0.000 1.215 132 F HN 0.369 nan 8.300 nan 0.000 0.471 133 Q N 2.236 122.123 119.800 0.144 0.000 2.333 133 Q HA 0.685 5.005 4.340 -0.035 0.000 0.267 133 Q C -1.495 174.576 176.000 0.119 0.000 1.012 133 Q CA -0.686 55.176 55.803 0.098 0.000 0.824 133 Q CB 2.356 31.120 28.738 0.044 0.000 1.290 133 Q HN 0.640 nan 8.270 nan 0.000 0.449 134 I N 2.945 123.566 120.570 0.085 0.000 2.315 134 I HA 0.296 4.446 4.170 -0.035 0.000 0.291 134 I C -0.281 175.878 176.117 0.071 0.000 1.006 134 I CA -0.448 60.893 61.300 0.068 0.000 1.265 134 I CB 1.372 39.389 38.000 0.030 0.000 1.387 134 I HN 0.792 nan 8.210 nan 0.000 0.475 135 S N 6.225 121.980 115.700 0.091 0.000 2.526 135 S HA 0.639 5.088 4.470 -0.035 0.000 0.293 135 S C -2.816 171.825 174.600 0.070 0.000 1.092 135 S CA -1.829 56.419 58.200 0.081 0.000 0.980 135 S CB 1.987 65.248 63.200 0.101 0.000 1.048 135 S HN 0.188 nan 8.310 nan 0.000 0.483 136 P HA 0.156 nan 4.420 nan 0.000 0.266 136 P C 0.699 178.018 177.300 0.032 0.000 1.195 136 P CA -0.028 63.094 63.100 0.037 0.000 0.768 136 P CB 0.531 32.247 31.700 0.028 0.000 0.838 137 E N 2.000 122.212 120.200 0.019 0.000 2.051 137 E HA 0.006 4.335 4.350 -0.035 0.000 0.189 137 E C 0.786 177.381 176.600 -0.008 0.000 0.979 137 E CA 1.374 57.772 56.400 -0.002 0.000 0.803 137 E CB -0.031 29.659 29.700 -0.017 0.000 0.761 137 E HN 0.629 nan 8.360 nan 0.000 0.451 138 G N 0.000 108.797 108.800 -0.004 0.000 5.446 138 G HA2 0.000 3.939 3.960 -0.035 0.000 0.244 138 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 138 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 138 G HN 0.000 nan 8.290 nan 0.000 0.925