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 4fgf_1_A DATA FIRST_RESID 20 DATA SEQUENCE PKRLYCKNGG FFLRIHPDGR VDGVREKSDP HIKLQLQAEE RGVVSIKGVC DATA SEQUENCE ANRYLAMKED GRLLASKCVT DECFFFERLE SNNYNTYRSR KYTSWYVALK DATA SEQUENCE RTGQYKLGSK TGPGQKAILF LPMS 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.293 177.300 -0.012 0.000 1.155 20 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 20 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 21 K N 1.493 121.889 120.400 -0.008 0.000 2.346 21 K HA 0.788 5.109 4.320 0.001 0.000 0.238 21 K C -0.234 176.369 176.600 0.004 0.000 1.039 21 K CA -1.126 55.167 56.287 0.010 0.000 0.861 21 K CB 2.629 35.150 32.500 0.035 0.000 1.278 21 K HN 0.430 nan 8.250 nan 0.000 0.460 22 R N 0.607 121.135 120.500 0.048 0.000 2.670 22 R HA 0.521 4.862 4.340 0.001 0.000 0.289 22 R C -0.768 175.687 176.300 0.259 0.000 0.965 22 R CA -0.861 55.294 56.100 0.092 0.000 0.899 22 R CB 0.888 31.171 30.300 -0.028 0.000 1.173 22 R HN 0.344 nan 8.270 nan 0.000 0.456 23 L N 3.341 124.753 121.223 0.315 0.000 2.277 23 L HA 0.334 4.675 4.340 0.001 0.000 0.284 23 L C -1.027 176.202 176.870 0.599 0.000 1.028 23 L CA -0.984 54.078 54.840 0.370 0.000 0.835 23 L CB 0.817 42.913 42.059 0.062 0.000 1.215 23 L HN 0.617 nan 8.230 nan 0.000 0.425 24 Y N 4.094 124.666 120.300 0.453 0.000 2.365 24 Y HA 0.221 4.772 4.550 0.001 0.000 0.340 24 Y C 0.034 176.039 175.900 0.174 0.000 1.016 24 Y CA -0.332 57.865 58.100 0.160 0.000 1.196 24 Y CB 1.042 39.567 38.460 0.109 0.000 1.167 24 Y HN 0.585 nan 8.280 nan 0.000 0.509 25 C N 8.435 127.363 119.300 -0.620 0.000 2.347 25 C HA 0.225 4.686 4.460 0.001 0.000 0.353 25 C C 1.698 176.217 174.990 -0.784 0.000 1.273 25 C CA -0.638 57.939 59.018 -0.736 0.000 1.861 25 C CB -0.314 27.075 27.740 -0.584 0.000 2.420 25 C HN 1.149 nan 8.230 nan 0.000 0.542 26 K N 3.129 123.221 120.400 -0.514 0.000 2.281 26 K HA -0.134 4.187 4.320 0.001 0.000 0.203 26 K C 0.711 177.122 176.600 -0.315 0.000 1.046 26 K CA 1.038 57.112 56.287 -0.356 0.000 0.938 26 K CB -0.131 32.036 32.500 -0.555 0.000 0.737 26 K HN 0.705 nan 8.250 nan 0.000 0.458 27 N N 0.193 118.701 118.700 -0.320 0.000 2.971 27 N HA 0.035 4.776 4.740 0.001 0.000 0.294 27 N C 0.049 175.523 175.510 -0.061 0.000 1.210 27 N CA 0.894 53.839 53.050 -0.175 0.000 1.157 27 N CB 0.068 38.462 38.487 -0.155 0.000 1.450 27 N HN 0.376 nan 8.380 nan 0.000 0.527 28 G N 0.660 109.386 108.800 -0.123 0.000 2.213 28 G HA2 -0.193 3.768 3.960 0.001 0.000 0.236 28 G HA3 -0.193 3.768 3.960 0.001 0.000 0.236 28 G C 0.688 175.299 174.900 -0.482 0.000 0.991 28 G CA -0.007 44.992 45.100 -0.168 0.000 0.629 28 G HN 1.262 nan 8.290 nan 0.000 0.517 29 G N -0.907 107.574 108.800 -0.531 0.000 2.212 29 G HA2 -0.072 3.889 3.960 0.001 0.000 0.255 29 G HA3 -0.072 3.889 3.960 0.001 0.000 0.255 29 G C 0.126 174.463 174.900 -0.938 0.000 1.062 29 G CA 0.394 45.012 45.100 -0.802 0.000 0.815 29 G HN 1.200 nan 8.290 nan 0.000 0.497 30 F N -0.752 118.856 119.950 -0.570 0.000 2.377 30 F HA 0.768 5.296 4.527 0.001 0.000 0.328 30 F C 0.785 176.298 175.800 -0.480 0.000 1.094 30 F CA -0.937 56.841 58.000 -0.370 0.000 1.093 30 F CB 0.795 39.701 39.000 -0.156 0.000 1.214 30 F HN 0.024 nan 8.300 nan 0.000 0.518 31 F N 2.256 122.324 119.950 0.198 0.000 2.404 31 F HA 0.392 4.920 4.527 0.002 0.000 0.339 31 F C -0.071 175.834 175.800 0.176 0.000 1.105 31 F CA -1.029 57.081 58.000 0.184 0.000 1.087 31 F CB 0.971 40.066 39.000 0.159 0.000 1.143 31 F HN 0.120 nan 8.300 nan 0.000 0.491 32 L N 4.317 125.746 121.223 0.343 0.000 2.513 32 L HA 0.204 4.545 4.340 0.001 0.000 0.272 32 L C 0.008 176.948 176.870 0.116 0.000 1.187 32 L CA 0.313 55.260 54.840 0.179 0.000 0.895 32 L CB 0.023 42.097 42.059 0.024 0.000 1.147 32 L HN 0.691 nan 8.230 nan 0.000 0.483 33 R N 5.570 126.115 120.500 0.075 0.000 2.494 33 R HA 0.627 4.968 4.340 0.001 0.000 0.305 33 R C -1.350 174.919 176.300 -0.051 0.000 0.959 33 R CA -0.612 55.486 56.100 -0.003 0.000 0.864 33 R CB 0.930 31.209 30.300 -0.036 0.000 1.159 33 R HN 0.766 nan 8.270 nan 0.000 0.446 34 I N 4.557 125.089 120.570 -0.064 0.000 2.382 34 I HA 0.265 4.436 4.170 0.001 0.000 0.285 34 I C -0.432 175.642 176.117 -0.072 0.000 1.007 34 I CA -0.848 60.431 61.300 -0.036 0.000 1.142 34 I CB 1.396 39.376 38.000 -0.034 0.000 1.289 34 I HN 0.671 nan 8.210 nan 0.000 0.453 35 H N 6.943 125.963 119.070 -0.085 0.000 2.547 35 H HA 0.193 4.750 4.556 0.001 0.000 0.362 35 H C -1.557 173.682 175.328 -0.148 0.000 1.181 35 H CA -1.304 54.606 56.048 -0.230 0.000 1.376 35 H CB 0.445 30.096 29.762 -0.185 0.000 1.488 35 H HN 0.328 nan 8.280 nan 0.000 0.583 36 P HA -0.135 nan 4.420 nan 0.000 0.220 36 P C 0.473 177.780 177.300 0.012 0.000 1.148 36 P CA 1.271 64.374 63.100 0.006 0.000 0.803 36 P CB 0.193 31.904 31.700 0.019 0.000 0.782 37 D N -2.003 118.400 120.400 0.006 0.000 2.340 37 D HA 0.129 4.769 4.640 0.001 0.000 0.220 37 D C 1.401 177.702 176.300 0.002 0.000 1.039 37 D CA 0.512 54.508 54.000 -0.006 0.000 0.866 37 D CB -0.794 39.986 40.800 -0.033 0.000 0.913 37 D HN 0.235 nan 8.370 nan 0.000 0.523 38 G N 0.014 108.827 108.800 0.022 0.000 2.195 38 G HA2 -0.281 3.680 3.960 0.001 0.000 0.224 38 G HA3 -0.281 3.680 3.960 0.001 0.000 0.224 38 G C 0.272 175.193 174.900 0.034 0.000 0.990 38 G CA -0.307 44.807 45.100 0.023 0.000 0.639 38 G HN 0.420 nan 8.290 nan 0.000 0.514 39 R N -0.098 120.425 120.500 0.038 0.000 2.490 39 R HA 0.531 4.872 4.340 0.001 0.000 0.280 39 R C -0.203 176.215 176.300 0.197 0.000 1.077 39 R CA -0.095 56.036 56.100 0.052 0.000 1.065 39 R CB 1.444 31.666 30.300 -0.128 0.000 1.003 39 R HN 0.092 nan 8.270 nan 0.000 0.470 40 V N 3.228 123.241 119.914 0.165 0.000 2.540 40 V HA 0.304 4.425 4.120 0.001 0.000 0.302 40 V C -0.381 175.857 176.094 0.240 0.000 1.035 40 V CA -0.513 61.879 62.300 0.154 0.000 0.873 40 V CB 1.608 33.424 31.823 -0.013 0.000 0.992 40 V HN 0.989 nan 8.190 nan 0.000 0.428 41 D N 2.856 123.379 120.400 0.206 0.000 3.057 41 D HA 0.674 5.315 4.640 0.001 0.000 0.328 41 D C -0.274 176.088 176.300 0.103 0.000 1.317 41 D CA -0.249 53.850 54.000 0.164 0.000 0.973 41 D CB 1.504 42.404 40.800 0.168 0.000 1.424 41 D HN 0.756 nan 8.370 nan 0.000 0.569 42 G N -1.310 107.508 108.800 0.031 0.000 2.612 42 G HA2 0.687 4.648 3.960 0.001 0.000 0.298 42 G HA3 0.687 4.648 3.960 0.001 0.000 0.298 42 G C -0.819 174.196 174.900 0.192 0.000 1.336 42 G CA -0.465 44.685 45.100 0.084 0.000 0.953 42 G HN 1.149 nan 8.290 nan 0.000 0.482 43 V N -1.115 119.044 119.914 0.408 0.000 3.114 43 V HA 0.658 4.779 4.120 0.001 0.000 0.308 43 V C 0.277 176.660 176.094 0.482 0.000 1.168 43 V CA -1.294 61.274 62.300 0.446 0.000 1.015 43 V CB 2.088 34.074 31.823 0.273 0.000 1.050 43 V HN 0.746 nan 8.190 nan 0.000 0.433 44 R N -0.581 120.109 120.500 0.317 0.000 2.362 44 R HA 0.310 4.650 4.340 0.001 0.000 0.227 44 R C -0.060 176.438 176.300 0.329 0.000 0.905 44 R CA -0.314 55.900 56.100 0.190 0.000 1.067 44 R CB 0.408 30.664 30.300 -0.073 0.000 1.078 44 R HN 0.737 nan 8.270 nan 0.000 0.516 45 E N 2.565 122.928 120.200 0.273 0.000 2.104 45 E HA -0.037 4.314 4.350 0.001 0.000 0.278 45 E C 0.685 177.345 176.600 0.100 0.000 1.127 45 E CA 0.015 56.517 56.400 0.169 0.000 0.897 45 E CB 0.849 30.618 29.700 0.115 0.000 1.043 45 E HN 0.207 nan 8.360 nan 0.000 0.410 46 K N 1.628 122.052 120.400 0.041 0.000 2.362 46 K HA -0.087 4.234 4.320 0.001 0.000 0.200 46 K C 1.025 177.513 176.600 -0.187 0.000 1.046 46 K CA 1.314 57.467 56.287 -0.225 0.000 0.952 46 K CB 0.110 32.533 32.500 -0.129 0.000 0.753 46 K HN 0.252 nan 8.250 nan 0.000 0.466 47 S N 0.321 115.973 115.700 -0.080 0.000 2.593 47 S HA -0.033 4.438 4.470 0.001 0.000 0.217 47 S C 0.296 174.855 174.600 -0.069 0.000 0.966 47 S CA -0.407 57.749 58.200 -0.073 0.000 0.914 47 S CB -0.235 62.943 63.200 -0.036 0.000 0.776 47 S HN 0.310 nan 8.310 nan 0.000 0.523 48 D N 3.290 123.655 120.400 -0.059 0.000 2.450 48 D HA 0.117 4.758 4.640 0.001 0.000 0.247 48 D C -1.616 174.628 176.300 -0.093 0.000 1.162 48 D CA -1.547 52.433 54.000 -0.033 0.000 0.879 48 D CB 1.500 42.312 40.800 0.020 0.000 1.163 48 D HN 0.066 nan 8.370 nan 0.000 0.472 49 P HA -0.077 nan 4.420 nan 0.000 0.222 49 P C 0.356 177.418 177.300 -0.398 0.000 1.147 49 P CA 1.119 64.061 63.100 -0.263 0.000 0.790 49 P CB 0.089 31.591 31.700 -0.331 0.000 0.780 50 H N -0.938 118.072 119.070 -0.100 0.000 2.533 50 H HA 0.164 4.721 4.556 0.001 0.000 0.271 50 H C 1.625 176.879 175.328 -0.122 0.000 1.000 50 H CA 0.165 56.136 56.048 -0.129 0.000 1.149 50 H CB -0.634 29.003 29.762 -0.209 0.000 1.375 50 H HN 0.237 nan 8.280 nan 0.000 0.582 51 I N -2.395 118.142 120.570 -0.055 0.000 3.883 51 I HA 0.191 4.361 4.170 0.001 0.000 0.326 51 I C -0.129 175.939 176.117 -0.081 0.000 1.283 51 I CA -0.218 61.055 61.300 -0.044 0.000 1.161 51 I CB 0.199 38.173 38.000 -0.043 0.000 1.012 51 I HN -0.156 nan 8.210 nan 0.000 0.421 52 K N 2.895 123.229 120.400 -0.111 0.000 2.349 52 K HA 0.576 4.897 4.320 0.001 0.000 0.288 52 K C -0.755 175.793 176.600 -0.087 0.000 1.058 52 K CA -0.012 56.214 56.287 -0.103 0.000 0.953 52 K CB 1.111 33.540 32.500 -0.119 0.000 0.997 52 K HN 0.285 nan 8.250 nan 0.000 0.477 53 L N 1.920 123.100 121.223 -0.072 0.000 2.309 53 L HA 0.442 4.783 4.340 0.001 0.000 0.261 53 L C -0.668 176.166 176.870 -0.060 0.000 1.021 53 L CA -1.309 53.484 54.840 -0.078 0.000 0.823 53 L CB 1.857 43.862 42.059 -0.089 0.000 1.366 53 L HN 0.407 nan 8.230 nan 0.000 0.423 54 Q N 1.445 121.207 119.800 -0.062 0.000 2.357 54 Q HA 0.524 4.865 4.340 0.001 0.000 0.266 54 Q C -1.637 174.358 176.000 -0.009 0.000 1.021 54 Q CA -0.302 55.484 55.803 -0.029 0.000 0.784 54 Q CB 1.549 30.272 28.738 -0.025 0.000 1.243 54 Q HN 0.406 nan 8.270 nan 0.000 0.465 55 L N 4.077 125.307 121.223 0.012 0.000 2.264 55 L HA 0.377 4.718 4.340 0.001 0.000 0.287 55 L C -0.423 176.493 176.870 0.077 0.000 1.039 55 L CA 0.160 55.024 54.840 0.039 0.000 0.829 55 L CB 1.333 43.422 42.059 0.049 0.000 1.211 55 L HN 0.596 nan 8.230 nan 0.000 0.427 56 Q N 2.740 122.602 119.800 0.103 0.000 2.296 56 Q HA 0.618 4.959 4.340 0.001 0.000 0.257 56 Q C -0.052 176.024 176.000 0.127 0.000 0.942 56 Q CA -0.621 55.249 55.803 0.112 0.000 0.939 56 Q CB 1.571 30.387 28.738 0.131 0.000 1.198 56 Q HN 0.704 nan 8.270 nan 0.000 0.429 57 A N 3.066 125.951 122.820 0.107 0.000 2.451 57 A HA 0.071 4.391 4.320 0.001 0.000 0.266 57 A C 0.565 178.206 177.584 0.095 0.000 1.119 57 A CA -0.251 51.849 52.037 0.106 0.000 0.786 57 A CB 0.277 19.328 19.000 0.085 0.000 1.061 57 A HN 0.782 nan 8.150 nan 0.000 0.503 58 E N 1.283 121.544 120.200 0.102 0.000 2.251 58 E HA 0.084 4.435 4.350 0.001 0.000 0.194 58 E C 0.377 176.974 176.600 -0.005 0.000 0.964 58 E CA 0.608 57.051 56.400 0.071 0.000 0.868 58 E CB 0.603 30.386 29.700 0.138 0.000 0.828 58 E HN 0.869 nan 8.360 nan 0.000 0.481 59 E N -0.135 120.067 120.200 0.002 0.000 2.416 59 E HA 0.194 4.545 4.350 0.001 0.000 0.280 59 E C -1.020 175.602 176.600 0.036 0.000 1.055 59 E CA -0.697 55.697 56.400 -0.010 0.000 0.825 59 E CB 1.819 31.481 29.700 -0.063 0.000 1.312 59 E HN -0.193 nan 8.360 nan 0.000 0.452 60 R N 0.645 121.167 120.500 0.038 0.000 2.502 60 R HA 0.134 4.475 4.340 0.001 0.000 0.292 60 R C 0.556 176.913 176.300 0.095 0.000 0.998 60 R CA 1.867 58.002 56.100 0.058 0.000 1.056 60 R CB -0.146 30.179 30.300 0.042 0.000 0.939 60 R HN 0.813 nan 8.270 nan 0.000 0.411 61 G N 2.342 111.211 108.800 0.116 0.000 2.179 61 G HA2 -0.260 3.701 3.960 0.001 0.000 0.260 61 G HA3 -0.260 3.701 3.960 0.001 0.000 0.260 61 G C -0.259 174.785 174.900 0.240 0.000 0.977 61 G CA 0.229 45.430 45.100 0.168 0.000 0.641 61 G HN 0.523 nan 8.290 nan 0.000 0.533 62 V N 0.658 120.675 119.914 0.170 0.000 2.656 62 V HA 0.811 4.932 4.120 0.001 0.000 0.307 62 V C 0.458 176.653 176.094 0.167 0.000 1.051 62 V CA -0.204 62.175 62.300 0.133 0.000 0.893 62 V CB 1.938 33.746 31.823 -0.025 0.000 0.999 62 V HN 1.209 nan 8.190 nan 0.000 0.426 63 V N 1.642 121.702 119.914 0.243 0.000 3.141 63 V HA 0.997 5.117 4.120 0.001 0.000 0.312 63 V C -0.366 175.907 176.094 0.299 0.000 1.157 63 V CA -0.617 61.837 62.300 0.255 0.000 1.041 63 V CB 2.310 34.289 31.823 0.261 0.000 1.071 63 V HN 0.970 nan 8.190 nan 0.000 0.441 64 S N 1.191 117.033 115.700 0.237 0.000 2.536 64 S HA 0.844 5.315 4.470 0.001 0.000 0.298 64 S C -0.829 173.880 174.600 0.180 0.000 1.083 64 S CA -0.734 57.595 58.200 0.216 0.000 0.995 64 S CB 1.510 64.777 63.200 0.112 0.000 1.058 64 S HN 0.869 nan 8.310 nan 0.000 0.488 65 I N 1.849 122.508 120.570 0.148 0.000 2.410 65 I HA 0.476 4.647 4.170 0.001 0.000 0.286 65 I C -0.470 175.641 176.117 -0.010 0.000 1.009 65 I CA -0.585 60.708 61.300 -0.011 0.000 1.111 65 I CB 1.950 39.825 38.000 -0.208 0.000 1.262 65 I HN 0.736 nan 8.210 nan 0.000 0.443 66 K N 4.924 125.274 120.400 -0.083 0.000 2.270 66 K HA 0.681 5.002 4.320 0.001 0.000 0.255 66 K C -0.217 176.259 176.600 -0.207 0.000 0.936 66 K CA -0.454 55.677 56.287 -0.259 0.000 0.809 66 K CB 1.921 34.184 32.500 -0.395 0.000 1.131 66 K HN 0.658 nan 8.250 nan 0.000 0.427 67 G N 2.500 111.176 108.800 -0.206 0.000 2.349 67 G HA2 0.199 4.160 3.960 0.001 0.000 0.281 67 G HA3 0.199 4.160 3.960 0.001 0.000 0.281 67 G C 0.700 175.523 174.900 -0.128 0.000 1.182 67 G CA -0.754 44.271 45.100 -0.125 0.000 0.899 67 G HN 0.513 nan 8.290 nan 0.000 0.455 68 V N 2.277 122.124 119.914 -0.111 0.000 2.295 68 V HA -0.234 3.887 4.120 0.001 0.000 0.246 68 V C 2.823 178.861 176.094 -0.092 0.000 1.049 68 V CA 2.079 64.316 62.300 -0.105 0.000 1.024 68 V CB -0.609 31.156 31.823 -0.096 0.000 0.648 68 V HN 0.846 nan 8.190 nan 0.000 0.447 69 C N 0.085 119.325 119.300 -0.101 0.000 2.466 69 C HA 0.051 4.512 4.460 0.001 0.000 0.278 69 C C 3.035 178.042 174.990 0.027 0.000 1.288 69 C CA 0.548 59.515 59.018 -0.085 0.000 1.722 69 C CB -1.251 26.310 27.740 -0.299 0.000 2.017 69 C HN 0.622 nan 8.230 nan 0.000 0.488 70 A N 0.266 123.130 122.820 0.072 0.000 2.014 70 A HA -0.021 4.300 4.320 0.001 0.000 0.218 70 A C 1.153 178.724 177.584 -0.022 0.000 1.163 70 A CA 1.316 53.388 52.037 0.059 0.000 0.652 70 A CB -0.528 18.500 19.000 0.046 0.000 0.808 70 A HN 0.626 nan 8.150 nan 0.000 0.449 71 N N -1.041 117.610 118.700 -0.081 0.000 2.758 71 N HA -0.141 4.600 4.740 0.001 0.000 0.248 71 N C -0.553 174.857 175.510 -0.166 0.000 1.076 71 N CA 1.005 53.980 53.050 -0.125 0.000 0.696 71 N CB -0.936 37.517 38.487 -0.057 0.000 0.979 71 N HN 0.697 nan 8.380 nan 0.000 0.550 72 R N -0.181 120.179 120.500 -0.232 0.000 2.771 72 R HA 0.357 4.698 4.340 0.001 0.000 0.274 72 R C -1.056 175.025 176.300 -0.365 0.000 0.987 72 R CA -0.647 55.322 56.100 -0.218 0.000 0.908 72 R CB 1.001 31.262 30.300 -0.067 0.000 1.213 72 R HN 0.058 nan 8.270 nan 0.000 0.468 73 Y N 0.974 121.256 120.300 -0.029 0.000 2.330 73 Y HA 0.254 4.805 4.550 0.001 0.000 0.336 73 Y C 0.441 176.325 175.900 -0.026 0.000 1.036 73 Y CA -0.830 57.247 58.100 -0.039 0.000 1.125 73 Y CB 1.087 39.508 38.460 -0.065 0.000 1.194 73 Y HN 0.366 nan 8.280 nan 0.000 0.469 74 L N 3.464 124.753 121.223 0.111 0.000 2.490 74 L HA 0.458 4.799 4.340 0.001 0.000 0.274 74 L C -0.140 176.861 176.870 0.218 0.000 1.201 74 L CA 0.400 55.283 54.840 0.072 0.000 0.869 74 L CB -0.193 41.812 42.059 -0.091 0.000 1.123 74 L HN 0.743 nan 8.230 nan 0.000 0.484 75 A N 6.300 129.225 122.820 0.175 0.000 2.498 75 A HA 0.720 5.041 4.320 0.001 0.000 0.298 75 A C -1.039 176.683 177.584 0.231 0.000 1.075 75 A CA -0.701 51.456 52.037 0.201 0.000 0.714 75 A CB 1.363 20.413 19.000 0.084 0.000 1.299 75 A HN 0.770 nan 8.150 nan 0.000 0.407 76 M N 2.085 121.852 119.600 0.278 0.000 2.311 76 M HA 0.444 4.925 4.480 0.001 0.000 0.325 76 M C -0.874 175.629 176.300 0.338 0.000 1.061 76 M CA -0.634 54.855 55.300 0.315 0.000 0.957 76 M CB 1.265 34.150 32.600 0.475 0.000 1.646 76 M HN 0.595 nan 8.290 nan 0.000 0.434 77 K N 2.958 123.479 120.400 0.202 0.000 2.095 77 K HA 0.238 4.559 4.320 0.001 0.000 0.252 77 K C 0.310 176.781 176.600 -0.215 0.000 0.977 77 K CA -0.386 55.962 56.287 0.101 0.000 0.900 77 K CB 0.861 33.395 32.500 0.057 0.000 1.060 77 K HN 0.756 nan 8.250 nan 0.000 0.449 78 E N 0.920 120.857 120.200 -0.438 0.000 2.187 78 E HA -0.245 4.106 4.350 0.001 0.000 0.199 78 E C 0.538 177.056 176.600 -0.138 0.000 1.004 78 E CA 1.924 57.923 56.400 -0.667 0.000 0.813 78 E CB 0.161 29.762 29.700 -0.165 0.000 0.736 78 E HN 0.543 nan 8.360 nan 0.000 0.468 79 D N -2.034 118.357 120.400 -0.015 0.000 2.340 79 D HA 0.075 4.716 4.640 0.001 0.000 0.217 79 D C 1.129 177.388 176.300 -0.067 0.000 1.081 79 D CA 0.641 54.663 54.000 0.037 0.000 0.842 79 D CB 0.563 41.369 40.800 0.010 0.000 0.934 79 D HN 0.208 nan 8.370 nan 0.000 0.511 80 G N 0.447 109.229 108.800 -0.030 0.000 2.194 80 G HA2 -0.290 3.671 3.960 0.001 0.000 0.236 80 G HA3 -0.290 3.671 3.960 0.001 0.000 0.236 80 G C 0.348 175.242 174.900 -0.010 0.000 0.987 80 G CA -0.260 44.701 45.100 -0.232 0.000 0.635 80 G HN 0.424 nan 8.290 nan 0.000 0.520 81 R N -0.401 120.126 120.500 0.046 0.000 2.594 81 R HA 0.549 4.890 4.340 0.001 0.000 0.272 81 R C -0.354 175.891 176.300 -0.090 0.000 1.074 81 R CA -0.322 55.830 56.100 0.086 0.000 1.105 81 R CB 0.737 31.095 30.300 0.097 0.000 1.008 81 R HN 0.180 nan 8.270 nan 0.000 0.472 82 L N 4.397 125.315 121.223 -0.509 0.000 2.322 82 L HA 0.502 4.843 4.340 0.001 0.000 0.281 82 L C -1.352 175.260 176.870 -0.430 0.000 1.014 82 L CA -0.470 54.051 54.840 -0.532 0.000 0.815 82 L CB 1.482 42.976 42.059 -0.941 0.000 1.247 82 L HN 0.515 nan 8.230 nan 0.000 0.421 83 L N 2.822 123.948 121.223 -0.162 0.000 2.669 83 L HA 1.060 5.401 4.340 0.001 0.000 0.255 83 L C -1.090 175.767 176.870 -0.022 0.000 1.123 83 L CA -0.885 53.910 54.840 -0.074 0.000 0.941 83 L CB 1.317 43.365 42.059 -0.019 0.000 1.552 83 L HN 0.535 nan 8.230 nan 0.000 0.394 84 A N 0.234 123.056 122.820 0.003 0.000 2.343 84 A HA 0.884 5.205 4.320 0.001 0.000 0.308 84 A C -0.391 177.214 177.584 0.034 0.000 1.092 84 A CA 0.133 52.181 52.037 0.019 0.000 0.751 84 A CB 1.114 20.113 19.000 -0.002 0.000 1.203 84 A HN 1.141 nan 8.150 nan 0.000 0.452 85 S N 1.740 117.480 115.700 0.066 0.000 2.704 85 S HA 0.546 5.017 4.470 0.001 0.000 0.305 85 S C 0.601 175.270 174.600 0.114 0.000 1.107 85 S CA -0.513 57.730 58.200 0.071 0.000 0.993 85 S CB 1.700 64.937 63.200 0.061 0.000 1.110 85 S HN 0.594 nan 8.310 nan 0.000 0.534 86 K N -0.292 120.160 120.400 0.087 0.000 2.167 86 K HA 0.169 4.490 4.320 0.001 0.000 0.203 86 K C 0.241 176.928 176.600 0.145 0.000 1.052 86 K CA 0.804 57.151 56.287 0.099 0.000 0.956 86 K CB -0.375 32.158 32.500 0.055 0.000 0.735 86 K HN 0.804 nan 8.250 nan 0.000 0.451 87 C N 0.820 120.172 119.300 0.087 0.000 2.364 87 C HA 0.571 5.032 4.460 0.001 0.000 0.356 87 C C 0.114 175.063 174.990 -0.069 0.000 1.201 87 C CA -1.684 57.343 59.018 0.016 0.000 2.227 87 C CB 0.803 28.535 27.740 -0.014 0.000 2.387 87 C HN 0.017 nan 8.230 nan 0.000 0.546 88 V N 2.067 121.849 119.914 -0.219 0.000 2.328 88 V HA 0.687 4.808 4.120 0.001 0.000 0.278 88 V C 0.353 176.275 176.094 -0.285 0.000 1.021 88 V CA 0.012 62.047 62.300 -0.441 0.000 0.838 88 V CB 0.200 31.661 31.823 -0.603 0.000 0.999 88 V HN 1.148 nan 8.190 nan 0.000 0.447 89 T N -0.258 114.111 114.554 -0.309 0.000 2.831 89 T HA 0.402 4.753 4.350 0.001 0.000 0.287 89 T C 0.594 175.143 174.700 -0.252 0.000 1.070 89 T CA 0.000 61.992 62.100 -0.181 0.000 1.010 89 T CB 1.728 70.523 68.868 -0.120 0.000 1.264 89 T HN 0.564 nan 8.240 nan 0.000 0.532 90 D N -0.396 119.964 120.400 -0.068 0.000 2.350 90 D HA -0.097 4.544 4.640 0.001 0.000 0.216 90 D C 1.111 177.308 176.300 -0.172 0.000 0.968 90 D CA 0.730 54.755 54.000 0.041 0.000 0.894 90 D CB -0.394 40.433 40.800 0.046 0.000 0.909 90 D HN 0.776 nan 8.370 nan 0.000 0.520 91 E N -0.752 119.307 120.200 -0.234 0.000 2.511 91 E HA 0.018 4.369 4.350 0.001 0.000 0.196 91 E C 0.635 177.015 176.600 -0.366 0.000 1.066 91 E CA 0.142 56.397 56.400 -0.243 0.000 0.871 91 E CB 0.031 29.707 29.700 -0.040 0.000 0.863 91 E HN 0.380 nan 8.360 nan 0.000 0.520 92 C N 0.570 119.544 119.300 -0.544 0.000 2.780 92 C HA 0.271 4.732 4.460 0.001 0.000 0.287 92 C C 0.118 174.667 174.990 -0.735 0.000 1.288 92 C CA -0.731 57.968 59.018 -0.532 0.000 1.713 92 C CB -1.411 26.080 27.740 -0.414 0.000 1.955 92 C HN 0.085 nan 8.230 nan 0.000 0.613 93 F N 0.780 120.412 119.950 -0.531 0.000 2.421 93 F HA 0.637 5.165 4.527 0.001 0.000 0.337 93 F C -0.107 175.179 175.800 -0.857 0.000 1.105 93 F CA -0.984 56.721 58.000 -0.491 0.000 1.049 93 F CB 0.469 39.208 39.000 -0.434 0.000 1.139 93 F HN -0.013 nan 8.300 nan 0.000 0.479 94 F N 2.121 122.080 119.950 0.015 0.000 2.565 94 F HA 0.501 5.029 4.527 0.001 0.000 0.313 94 F C -0.773 175.029 175.800 0.002 0.000 1.091 94 F CA -1.098 56.903 58.000 0.002 0.000 0.915 94 F CB 1.375 40.478 39.000 0.172 0.000 1.208 94 F HN 0.128 nan 8.300 nan 0.000 0.453 95 F N 1.531 121.630 119.950 0.247 0.000 2.438 95 F HA 0.259 4.788 4.527 0.003 0.000 0.356 95 F C 0.425 176.312 175.800 0.145 0.000 1.099 95 F CA -0.611 57.476 58.000 0.145 0.000 1.185 95 F CB 0.811 39.846 39.000 0.058 0.000 1.115 95 F HN 0.397 nan 8.300 nan 0.000 0.526 96 E N 4.903 125.280 120.200 0.294 0.000 2.133 96 E HA 0.376 4.726 4.350 0.001 0.000 0.274 96 E C -0.807 175.803 176.600 0.016 0.000 0.930 96 E CA -0.764 55.656 56.400 0.033 0.000 0.770 96 E CB 0.963 30.742 29.700 0.132 0.000 1.104 96 E HN 0.665 nan 8.360 nan 0.000 0.403 97 R N 4.589 125.055 120.500 -0.057 0.000 2.686 97 R HA 0.334 4.675 4.340 0.001 0.000 0.286 97 R C -1.541 174.757 176.300 -0.004 0.000 0.969 97 R CA -0.899 55.206 56.100 0.008 0.000 0.898 97 R CB 1.147 31.476 30.300 0.049 0.000 1.183 97 R HN 0.480 nan 8.270 nan 0.000 0.456 98 L N 3.993 125.229 121.223 0.022 0.000 2.260 98 L HA 0.304 4.645 4.340 0.001 0.000 0.289 98 L C -0.290 176.609 176.870 0.049 0.000 1.057 98 L CA 0.157 55.018 54.840 0.036 0.000 0.811 98 L CB 0.960 43.038 42.059 0.032 0.000 1.184 98 L HN 0.610 nan 8.230 nan 0.000 0.429 99 E N 1.916 122.160 120.200 0.074 0.000 2.351 99 E HA 0.125 4.476 4.350 0.001 0.000 0.255 99 E C 1.091 177.732 176.600 0.068 0.000 1.188 99 E CA 0.529 56.975 56.400 0.076 0.000 0.940 99 E CB 0.957 30.715 29.700 0.097 0.000 1.094 99 E HN 0.708 nan 8.360 nan 0.000 0.474 100 S N 0.580 116.315 115.700 0.058 0.000 2.469 100 S HA -0.172 4.299 4.470 0.001 0.000 0.238 100 S C 0.867 175.504 174.600 0.062 0.000 0.998 100 S CA 1.179 59.409 58.200 0.049 0.000 0.957 100 S CB -0.329 62.894 63.200 0.037 0.000 0.764 100 S HN 0.489 nan 8.310 nan 0.000 0.514 101 N N 0.988 119.747 118.700 0.100 0.000 2.268 101 N HA 0.151 4.891 4.740 0.001 0.000 0.204 101 N C -0.165 175.429 175.510 0.140 0.000 1.124 101 N CA 0.029 53.163 53.050 0.139 0.000 0.838 101 N CB -0.723 37.883 38.487 0.197 0.000 0.994 101 N HN 0.231 nan 8.380 nan 0.000 0.489 102 N N -1.446 117.297 118.700 0.072 0.000 2.850 102 N HA -0.198 4.543 4.740 0.001 0.000 0.249 102 N C -1.437 173.981 175.510 -0.153 0.000 1.060 102 N CA 0.690 53.721 53.050 -0.031 0.000 0.825 102 N CB -1.797 36.647 38.487 -0.072 0.000 1.132 102 N HN 0.479 nan 8.380 nan 0.000 0.564 103 Y N 0.330 120.665 120.300 0.058 0.000 2.496 103 Y HA 0.522 5.073 4.550 0.001 0.000 0.331 103 Y C 0.978 176.930 175.900 0.087 0.000 1.140 103 Y CA -0.708 57.446 58.100 0.089 0.000 1.166 103 Y CB 1.150 39.658 38.460 0.079 0.000 1.249 103 Y HN -0.068 nan 8.280 nan 0.000 0.479 104 N N -0.567 118.311 118.700 0.297 0.000 2.472 104 N HA 0.602 5.342 4.740 0.001 0.000 0.289 104 N C -1.137 174.461 175.510 0.147 0.000 1.156 104 N CA -0.707 52.419 53.050 0.126 0.000 0.940 104 N CB 1.487 39.989 38.487 0.024 0.000 1.200 104 N HN 0.587 nan 8.380 nan 0.000 0.511 105 T N -1.991 112.531 114.554 -0.053 0.000 2.907 105 T HA 0.530 4.881 4.350 0.001 0.000 0.292 105 T C -1.435 173.120 174.700 -0.243 0.000 1.043 105 T CA -0.644 61.521 62.100 0.108 0.000 1.003 105 T CB 0.722 69.788 68.868 0.330 0.000 1.084 105 T HN 0.308 nan 8.240 nan 0.000 0.483 106 Y N 0.525 121.067 120.300 0.403 0.000 2.363 106 Y HA 0.572 5.123 4.550 0.002 0.000 0.325 106 Y C 0.433 176.528 175.900 0.325 0.000 0.984 106 Y CA -0.965 57.297 58.100 0.269 0.000 1.248 106 Y CB 1.599 40.041 38.460 -0.028 0.000 1.116 106 Y HN 0.646 nan 8.280 nan 0.000 0.470 107 R N 1.700 122.421 120.500 0.368 0.000 2.460 107 R HA 0.524 4.865 4.340 0.001 0.000 0.303 107 R C -0.077 176.418 176.300 0.326 0.000 0.968 107 R CA -0.585 55.572 56.100 0.095 0.000 0.889 107 R CB 1.275 31.466 30.300 -0.181 0.000 1.123 107 R HN 0.642 nan 8.270 nan 0.000 0.455 108 S N 2.342 118.199 115.700 0.261 0.000 2.549 108 S HA -0.005 4.465 4.470 0.001 0.000 0.286 108 S C 1.183 175.686 174.600 -0.161 0.000 1.314 108 S CA -0.078 58.102 58.200 -0.035 0.000 1.062 108 S CB 0.873 64.117 63.200 0.074 0.000 0.865 108 S HN 0.794 nan 8.310 nan 0.000 0.498 109 R N 3.267 123.487 120.500 -0.467 0.000 2.148 109 R HA 0.009 4.350 4.340 0.001 0.000 0.223 109 R C 2.102 178.200 176.300 -0.337 0.000 1.088 109 R CA 1.527 57.301 56.100 -0.543 0.000 0.985 109 R CB -0.109 29.737 30.300 -0.758 0.000 0.880 109 R HN 0.774 nan 8.270 nan 0.000 0.451 110 K N -0.865 119.257 120.400 -0.463 0.000 2.168 110 K HA -0.025 4.296 4.320 0.001 0.000 0.201 110 K C -0.304 175.874 176.600 -0.705 0.000 1.049 110 K CA 0.513 56.421 56.287 -0.632 0.000 0.974 110 K CB 0.330 32.294 32.500 -0.893 0.000 0.792 110 K HN 0.055 nan 8.250 nan 0.000 0.463 111 Y N 1.948 122.125 120.300 -0.205 0.000 2.958 111 Y HA 0.140 4.691 4.550 0.001 0.000 0.336 111 Y C 0.979 176.681 175.900 -0.329 0.000 1.160 111 Y CA -0.621 57.243 58.100 -0.393 0.000 1.292 111 Y CB 0.307 38.482 38.460 -0.476 0.000 1.306 111 Y HN 0.133 nan 8.280 nan 0.000 0.547 112 T N -3.753 110.705 114.554 -0.160 0.000 2.918 112 T HA -0.180 4.170 4.350 0.001 0.000 0.271 112 T C 1.588 176.253 174.700 -0.057 0.000 1.104 112 T CA 1.812 63.877 62.100 -0.058 0.000 1.114 112 T CB -0.063 68.800 68.868 -0.008 0.000 0.855 112 T HN 0.389 nan 8.240 nan 0.000 0.518 113 S N -0.378 115.250 115.700 -0.121 0.000 2.556 113 S HA 0.250 4.721 4.470 0.001 0.000 0.216 113 S C -0.424 174.403 174.600 0.379 0.000 0.970 113 S CA -0.678 57.573 58.200 0.085 0.000 0.912 113 S CB -0.006 63.268 63.200 0.123 0.000 0.790 113 S HN 0.534 nan 8.310 nan 0.000 0.504 114 W N 0.980 122.326 121.300 0.076 0.000 2.570 114 W HA 0.583 5.244 4.660 0.001 0.000 0.337 114 W C -0.621 175.928 176.519 0.051 0.000 1.067 114 W CA -1.849 55.591 57.345 0.158 0.000 1.229 114 W CB -0.066 29.512 29.460 0.195 0.000 1.355 114 W HN -0.004 nan 8.180 nan 0.000 0.555 115 Y N -0.008 120.557 120.300 0.441 0.000 2.509 115 Y HA 0.457 5.008 4.550 0.001 0.000 0.341 115 Y C 0.350 176.443 175.900 0.322 0.000 1.038 115 Y CA -1.295 57.031 58.100 0.377 0.000 1.089 115 Y CB 1.052 39.693 38.460 0.301 0.000 1.241 115 Y HN -0.064 nan 8.280 nan 0.000 0.468 116 V N 2.473 122.657 119.914 0.451 0.000 2.637 116 V HA 0.597 4.718 4.120 0.001 0.000 0.296 116 V C 0.101 176.474 176.094 0.465 0.000 1.046 116 V CA 0.117 62.575 62.300 0.264 0.000 1.066 116 V CB 0.291 32.071 31.823 -0.072 0.000 0.968 116 V HN 0.851 nan 8.190 nan 0.000 0.483 117 A N 5.347 128.399 122.820 0.387 0.000 2.608 117 A HA 0.820 5.141 4.320 0.001 0.000 0.292 117 A C -1.512 176.241 177.584 0.282 0.000 1.066 117 A CA -0.607 51.658 52.037 0.380 0.000 0.676 117 A CB 1.290 20.427 19.000 0.229 0.000 1.277 117 A HN 0.650 nan 8.150 nan 0.000 0.413 118 L N 1.284 122.603 121.223 0.161 0.000 2.362 118 L HA 0.509 4.849 4.340 0.001 0.000 0.271 118 L C 0.053 176.897 176.870 -0.043 0.000 1.002 118 L CA -0.788 54.088 54.840 0.061 0.000 0.818 118 L CB 2.275 44.363 42.059 0.048 0.000 1.298 118 L HN 0.794 nan 8.230 nan 0.000 0.420 119 K N 1.103 121.443 120.400 -0.100 0.000 2.102 119 K HA 0.325 4.646 4.320 0.001 0.000 0.244 119 K C 0.668 177.193 176.600 -0.125 0.000 1.021 119 K CA -0.584 55.635 56.287 -0.113 0.000 0.913 119 K CB 0.924 33.346 32.500 -0.131 0.000 1.062 119 K HN 0.447 nan 8.250 nan 0.000 0.485 120 R N 0.206 120.679 120.500 -0.045 0.000 2.285 120 R HA -0.075 4.266 4.340 0.001 0.000 0.213 120 R C 1.332 177.693 176.300 0.102 0.000 1.068 120 R CA 1.398 57.541 56.100 0.072 0.000 1.004 120 R CB -0.223 30.101 30.300 0.040 0.000 0.873 120 R HN 0.707 nan 8.270 nan 0.000 0.467 121 T N -4.217 110.281 114.554 -0.095 0.000 3.069 121 T HA 0.271 4.622 4.350 0.001 0.000 0.252 121 T C 1.340 175.765 174.700 -0.459 0.000 1.053 121 T CA 0.348 62.373 62.100 -0.124 0.000 0.964 121 T CB 1.085 69.890 68.868 -0.105 0.000 1.005 121 T HN 0.319 nan 8.240 nan 0.000 0.532 122 G N 0.822 109.024 108.800 -0.998 0.000 2.213 122 G HA2 -0.200 3.761 3.960 0.001 0.000 0.236 122 G HA3 -0.200 3.761 3.960 0.001 0.000 0.236 122 G C -0.005 174.574 174.900 -0.536 0.000 0.991 122 G CA -0.342 43.972 45.100 -1.310 0.000 0.629 122 G HN 0.559 nan 8.290 nan 0.000 0.517 123 Q N -0.024 119.568 119.800 -0.347 0.000 2.221 123 Q HA 0.550 4.891 4.340 0.001 0.000 0.242 123 Q C 0.405 176.312 176.000 -0.155 0.000 0.940 123 Q CA -0.742 54.931 55.803 -0.217 0.000 0.896 123 Q CB 0.720 29.317 28.738 -0.235 0.000 1.226 123 Q HN 0.709 nan 8.270 nan 0.000 0.463 124 Y N -1.070 119.182 120.300 -0.080 0.000 2.379 124 Y HA 0.346 4.897 4.550 0.001 0.000 0.337 124 Y C -0.053 175.822 175.900 -0.042 0.000 1.238 124 Y CA -0.646 57.431 58.100 -0.038 0.000 1.405 124 Y CB 0.497 38.956 38.460 -0.001 0.000 1.310 124 Y HN 0.408 nan 8.280 nan 0.000 0.569 125 K N 4.519 125.040 120.400 0.201 0.000 2.183 125 K HA 0.386 4.707 4.320 0.001 0.000 0.274 125 K C -0.810 175.916 176.600 0.211 0.000 1.009 125 K CA -0.647 55.688 56.287 0.080 0.000 0.888 125 K CB 0.656 33.187 32.500 0.052 0.000 1.078 125 K HN 0.931 nan 8.250 nan 0.000 0.459 126 L N 3.963 125.226 121.223 0.067 0.000 2.525 126 L HA -0.046 4.295 4.340 0.001 0.000 0.278 126 L C 1.709 178.535 176.870 -0.074 0.000 1.218 126 L CA 0.339 55.218 54.840 0.064 0.000 0.878 126 L CB 0.640 42.650 42.059 -0.081 0.000 1.127 126 L HN 1.086 nan 8.230 nan 0.000 0.492 127 G N 1.436 110.154 108.800 -0.135 0.000 2.505 127 G HA2 -0.338 3.623 3.960 0.001 0.000 0.220 127 G HA3 -0.338 3.623 3.960 0.001 0.000 0.220 127 G C 1.515 175.941 174.900 -0.790 0.000 1.145 127 G CA 1.077 46.022 45.100 -0.259 0.000 0.761 127 G HN 0.764 nan 8.290 nan 0.000 0.571 128 S N -0.253 114.724 115.700 -1.206 0.000 2.515 128 S HA 0.086 4.557 4.470 0.001 0.000 0.231 128 S C 1.676 176.045 174.600 -0.386 0.000 0.987 128 S CA 1.055 58.569 58.200 -1.143 0.000 0.936 128 S CB 0.019 62.685 63.200 -0.891 0.000 0.766 128 S HN 0.469 nan 8.310 nan 0.000 0.528 129 K N 1.884 122.135 120.400 -0.248 0.000 2.399 129 K HA 0.138 4.459 4.320 0.001 0.000 0.204 129 K C 0.358 176.943 176.600 -0.025 0.000 1.023 129 K CA 0.185 56.414 56.287 -0.097 0.000 1.127 129 K CB 0.684 33.133 32.500 -0.086 0.000 0.856 129 K HN 0.596 nan 8.250 nan 0.000 0.514 130 T N -1.858 112.706 114.554 0.017 0.000 2.927 130 T HA 0.756 5.107 4.350 0.001 0.000 0.281 130 T C 0.415 175.214 174.700 0.164 0.000 0.998 130 T CA -0.733 61.428 62.100 0.103 0.000 1.019 130 T CB 2.059 71.067 68.868 0.234 0.000 1.061 130 T HN 0.143 nan 8.240 nan 0.000 0.518 131 G N 0.421 109.255 108.800 0.057 0.000 2.387 131 G HA2 0.529 4.490 3.960 0.001 0.000 0.294 131 G HA3 0.529 4.490 3.960 0.001 0.000 0.294 131 G C -3.477 171.331 174.900 -0.153 0.000 1.509 131 G CA -1.152 43.980 45.100 0.055 0.000 0.806 131 G HN 0.663 nan 8.290 nan 0.000 0.546 132 P HA 0.370 nan 4.420 nan 0.000 0.265 132 P C 1.110 178.352 177.300 -0.096 0.000 1.193 132 P CA 1.725 64.732 63.100 -0.155 0.000 0.765 132 P CB 1.133 32.816 31.700 -0.029 0.000 0.823 133 G N 1.592 110.326 108.800 -0.110 0.000 2.254 133 G HA2 -0.195 3.766 3.960 0.001 0.000 0.225 133 G HA3 -0.195 3.766 3.960 0.001 0.000 0.225 133 G C -0.007 174.835 174.900 -0.095 0.000 1.003 133 G CA -0.413 44.639 45.100 -0.079 0.000 0.622 133 G HN 0.582 nan 8.290 nan 0.000 0.507 134 Q N 0.456 120.184 119.800 -0.118 0.000 2.293 134 Q HA 0.520 4.861 4.340 0.001 0.000 0.251 134 Q C 1.013 176.923 176.000 -0.150 0.000 0.930 134 Q CA -0.208 55.527 55.803 -0.115 0.000 0.893 134 Q CB 1.268 29.946 28.738 -0.101 0.000 1.215 134 Q HN 0.299 nan 8.270 nan 0.000 0.425 135 K N 1.182 121.493 120.400 -0.149 0.000 2.211 135 K HA -0.135 4.186 4.320 0.001 0.000 0.203 135 K C 1.794 178.254 176.600 -0.234 0.000 1.050 135 K CA 1.021 57.186 56.287 -0.203 0.000 0.945 135 K CB -0.049 32.342 32.500 -0.181 0.000 0.732 135 K HN 0.703 nan 8.250 nan 0.000 0.451 136 A N 1.738 124.455 122.820 -0.171 0.000 2.024 136 A HA -0.145 4.176 4.320 0.001 0.000 0.220 136 A C 1.963 179.436 177.584 -0.186 0.000 1.164 136 A CA 1.344 53.284 52.037 -0.162 0.000 0.643 136 A CB -0.714 18.241 19.000 -0.073 0.000 0.806 136 A HN 0.506 nan 8.150 nan 0.000 0.451 137 I N -3.438 117.043 120.570 -0.149 0.000 3.793 137 I HA 0.327 4.497 4.170 0.001 0.000 0.315 137 I C -0.206 175.903 176.117 -0.015 0.000 1.275 137 I CA -0.186 61.112 61.300 -0.004 0.000 1.214 137 I CB -0.018 37.911 38.000 -0.118 0.000 1.018 137 I HN -0.018 nan 8.210 nan 0.000 0.439 138 L N 1.946 123.000 121.223 -0.281 0.000 2.275 138 L HA 0.504 4.845 4.340 0.001 0.000 0.288 138 L C -1.002 175.684 176.870 -0.308 0.000 1.046 138 L CA -0.242 54.485 54.840 -0.188 0.000 0.805 138 L CB 0.935 42.746 42.059 -0.414 0.000 1.193 138 L HN 0.025 nan 8.230 nan 0.000 0.426 139 F N 3.403 123.551 119.950 0.330 0.000 2.588 139 F HA 0.530 5.057 4.527 0.001 0.000 0.314 139 F C -0.504 175.605 175.800 0.515 0.000 1.069 139 F CA -0.818 57.424 58.000 0.403 0.000 0.931 139 F CB 2.000 41.243 39.000 0.405 0.000 1.260 139 F HN 0.131 nan 8.300 nan 0.000 0.465 140 L N 4.749 126.371 121.223 0.665 0.000 2.342 140 L HA 0.589 4.930 4.340 0.001 0.000 0.276 140 L C -2.612 174.485 176.870 0.378 0.000 0.997 140 L CA -3.109 51.963 54.840 0.386 0.000 0.838 140 L CB 1.214 43.443 42.059 0.283 0.000 1.224 140 L HN 0.198 nan 8.230 nan 0.000 0.416 141 P HA 0.320 nan 4.420 nan 0.000 0.276 141 P C -0.807 176.598 177.300 0.173 0.000 1.243 141 P CA 0.099 63.341 63.100 0.236 0.000 0.768 141 P CB 0.599 32.421 31.700 0.204 0.000 0.856 142 M N 1.154 120.859 119.600 0.175 0.000 2.535 142 M HA 0.329 4.810 4.480 0.001 0.000 0.314 142 M C 0.753 177.096 176.300 0.072 0.000 1.153 142 M CA -0.639 54.732 55.300 0.118 0.000 0.924 142 M CB 2.073 34.766 32.600 0.156 0.000 1.710 142 M HN 0.172 nan 8.290 nan 0.000 0.451 143 S N 0.000 115.723 115.700 0.039 0.000 2.498 143 S HA 0.000 4.471 4.470 0.001 0.000 0.327 143 S CA 0.000 58.209 58.200 0.016 0.000 1.107 143 S CB 0.000 63.205 63.200 0.008 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517