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 1bfc_1_A DATA FIRST_RESID 21 DATA SEQUENCE PKRLYCKNGG FFLRIHPDGR VDGVREKSDP HIKLQLQAEE RGVVSIKGVS DATA SEQUENCE ANRYLAMKED GRLLASKSVT 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 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.288 177.300 -0.019 0.000 1.155 21 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 21 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 22 K N -0.521 119.865 120.400 -0.023 0.000 2.842 22 K HA 0.662 4.985 4.320 0.005 0.000 0.293 22 K C -1.320 175.285 176.600 0.009 0.000 1.068 22 K CA -1.268 55.019 56.287 -0.001 0.000 0.827 22 K CB 1.272 33.788 32.500 0.028 0.000 1.524 22 K HN 0.456 nan 8.250 nan 0.000 0.368 23 R N 0.639 121.178 120.500 0.065 0.000 2.637 23 R HA 0.529 4.871 4.340 0.005 0.000 0.291 23 R C -0.712 175.762 176.300 0.290 0.000 0.963 23 R CA -0.907 55.283 56.100 0.151 0.000 0.901 23 R CB 1.491 31.856 30.300 0.108 0.000 1.160 23 R HN 0.373 nan 8.270 nan 0.000 0.457 24 L N 3.305 124.720 121.223 0.319 0.000 2.280 24 L HA 0.356 4.699 4.340 0.005 0.000 0.287 24 L C -1.030 176.198 176.870 0.598 0.000 1.023 24 L CA -0.841 54.224 54.840 0.375 0.000 0.819 24 L CB 0.798 42.884 42.059 0.045 0.000 1.212 24 L HN 0.575 nan 8.230 nan 0.000 0.420 25 Y N 4.042 124.550 120.300 0.346 0.000 2.417 25 Y HA 0.253 4.806 4.550 0.004 0.000 0.336 25 Y C 0.059 175.971 175.900 0.020 0.000 0.961 25 Y CA -0.728 57.340 58.100 -0.054 0.000 1.215 25 Y CB 1.086 39.383 38.460 -0.272 0.000 1.120 25 Y HN 0.610 nan 8.280 nan 0.000 0.499 26 C N 7.938 127.000 119.300 -0.397 0.000 2.629 26 C HA 0.110 4.573 4.460 0.005 0.000 0.410 26 C C 1.945 176.554 174.990 -0.636 0.000 1.339 26 C CA -0.204 58.435 59.018 -0.631 0.000 1.810 26 C CB -0.737 26.683 27.740 -0.534 0.000 2.549 26 C HN 1.123 nan 8.230 nan 0.000 0.589 27 K N 3.661 123.807 120.400 -0.423 0.000 2.360 27 K HA -0.156 4.167 4.320 0.005 0.000 0.201 27 K C 0.764 177.191 176.600 -0.288 0.000 1.046 27 K CA 1.206 57.312 56.287 -0.302 0.000 0.940 27 K CB -0.146 32.133 32.500 -0.368 0.000 0.748 27 K HN 0.734 nan 8.250 nan 0.000 0.465 28 N N -0.013 118.511 118.700 -0.294 0.000 3.298 28 N HA 0.098 4.841 4.740 0.005 0.000 0.292 28 N C -0.171 175.287 175.510 -0.087 0.000 1.271 28 N CA 0.684 53.623 53.050 -0.185 0.000 1.184 28 N CB 0.423 38.800 38.487 -0.183 0.000 1.452 28 N HN 0.359 nan 8.380 nan 0.000 0.534 29 G N 0.081 108.835 108.800 -0.077 0.000 2.229 29 G HA2 -0.122 3.841 3.960 0.005 0.000 0.189 29 G HA3 -0.122 3.841 3.960 0.005 0.000 0.189 29 G C 0.652 175.479 174.900 -0.120 0.000 1.000 29 G CA -0.104 45.032 45.100 0.061 0.000 0.663 29 G HN 1.123 nan 8.290 nan 0.000 0.493 30 G N -0.595 107.979 108.800 -0.378 0.000 2.246 30 G HA2 -0.135 3.828 3.960 0.005 0.000 0.273 30 G HA3 -0.135 3.828 3.960 0.005 0.000 0.273 30 G C 0.048 174.473 174.900 -0.791 0.000 1.055 30 G CA 0.478 45.130 45.100 -0.746 0.000 0.851 30 G HN 1.181 nan 8.290 nan 0.000 0.500 31 F N -0.451 119.199 119.950 -0.500 0.000 2.420 31 F HA 0.698 5.227 4.527 0.004 0.000 0.342 31 F C 0.707 176.411 175.800 -0.160 0.000 1.113 31 F CA -1.121 56.757 58.000 -0.204 0.000 1.059 31 F CB 0.960 39.922 39.000 -0.063 0.000 1.128 31 F HN 0.036 nan 8.300 nan 0.000 0.475 32 F N 3.663 123.782 119.950 0.281 0.000 2.412 32 F HA 0.288 4.818 4.527 0.005 0.000 0.348 32 F C 0.208 176.160 175.800 0.254 0.000 1.102 32 F CA -0.709 57.467 58.000 0.293 0.000 1.196 32 F CB 0.539 39.680 39.000 0.236 0.000 1.144 32 F HN 0.173 nan 8.300 nan 0.000 0.541 33 L N 4.496 125.963 121.223 0.408 0.000 2.490 33 L HA 0.212 4.555 4.340 0.005 0.000 0.274 33 L C -0.072 176.883 176.870 0.141 0.000 1.201 33 L CA 0.373 55.346 54.840 0.222 0.000 0.869 33 L CB 0.054 42.133 42.059 0.034 0.000 1.123 33 L HN 0.619 nan 8.230 nan 0.000 0.484 34 R N 5.308 125.854 120.500 0.076 0.000 2.538 34 R HA 0.533 4.876 4.340 0.005 0.000 0.292 34 R C -1.559 174.689 176.300 -0.087 0.000 1.008 34 R CA -0.641 55.449 56.100 -0.017 0.000 0.896 34 R CB 1.127 31.405 30.300 -0.037 0.000 1.187 34 R HN 0.699 nan 8.270 nan 0.000 0.440 35 I N 4.153 124.658 120.570 -0.108 0.000 2.382 35 I HA 0.274 4.447 4.170 0.005 0.000 0.285 35 I C -0.201 175.855 176.117 -0.102 0.000 1.007 35 I CA -0.704 60.553 61.300 -0.072 0.000 1.142 35 I CB 1.459 39.431 38.000 -0.048 0.000 1.289 35 I HN 0.584 nan 8.210 nan 0.000 0.453 36 H N 6.907 125.941 119.070 -0.060 0.000 2.603 36 H HA 0.184 4.743 4.556 0.004 0.000 0.370 36 H C -1.496 173.769 175.328 -0.105 0.000 1.225 36 H CA -1.148 54.789 56.048 -0.184 0.000 1.410 36 H CB 0.471 30.137 29.762 -0.160 0.000 1.495 36 H HN 0.347 nan 8.280 nan 0.000 0.602 37 P HA -0.100 nan 4.420 nan 0.000 0.233 37 P C 0.249 177.571 177.300 0.036 0.000 1.167 37 P CA 0.987 64.118 63.100 0.051 0.000 0.770 37 P CB 0.240 31.978 31.700 0.064 0.000 0.837 38 D N -1.811 118.604 120.400 0.025 0.000 2.350 38 D HA 0.139 4.782 4.640 0.005 0.000 0.213 38 D C 1.388 177.704 176.300 0.026 0.000 1.031 38 D CA 0.485 54.490 54.000 0.010 0.000 0.861 38 D CB -0.715 40.068 40.800 -0.028 0.000 0.926 38 D HN 0.185 nan 8.370 nan 0.000 0.520 39 G N 0.178 109.007 108.800 0.048 0.000 2.148 39 G HA2 -0.252 3.711 3.960 0.005 0.000 0.203 39 G HA3 -0.252 3.711 3.960 0.005 0.000 0.203 39 G C 0.009 174.943 174.900 0.058 0.000 0.993 39 G CA -0.456 44.673 45.100 0.048 0.000 0.661 39 G HN 0.377 nan 8.290 nan 0.000 0.518 40 R N -0.089 120.461 120.500 0.085 0.000 2.312 40 R HA 0.585 4.928 4.340 0.005 0.000 0.311 40 R C -0.200 176.224 176.300 0.207 0.000 1.004 40 R CA -0.515 55.654 56.100 0.115 0.000 0.902 40 R CB 1.953 32.272 30.300 0.031 0.000 1.073 40 R HN 0.079 nan 8.270 nan 0.000 0.457 41 V N 3.489 123.501 119.914 0.163 0.000 2.459 41 V HA 0.346 4.469 4.120 0.005 0.000 0.295 41 V C -0.302 175.940 176.094 0.246 0.000 1.029 41 V CA -0.543 61.835 62.300 0.130 0.000 0.874 41 V CB 1.514 33.313 31.823 -0.040 0.000 0.985 41 V HN 0.943 nan 8.190 nan 0.000 0.438 42 D N 2.530 123.054 120.400 0.205 0.000 2.838 42 D HA 0.628 5.271 4.640 0.005 0.000 0.334 42 D C -0.334 176.072 176.300 0.177 0.000 1.315 42 D CA -0.357 53.771 54.000 0.213 0.000 0.917 42 D CB 1.506 42.430 40.800 0.208 0.000 1.435 42 D HN 0.736 nan 8.370 nan 0.000 0.517 43 G N -0.967 107.928 108.800 0.159 0.000 2.513 43 G HA2 0.639 4.602 3.960 0.005 0.000 0.317 43 G HA3 0.639 4.602 3.960 0.005 0.000 0.317 43 G C -0.423 174.754 174.900 0.461 0.000 1.277 43 G CA -0.674 44.592 45.100 0.277 0.000 0.955 43 G HN 0.785 nan 8.290 nan 0.000 0.484 44 V N 0.720 120.949 119.914 0.524 0.000 3.158 44 V HA 0.645 4.767 4.120 0.005 0.000 0.315 44 V C 0.903 177.251 176.094 0.424 0.000 1.148 44 V CA -1.155 61.438 62.300 0.487 0.000 1.042 44 V CB 2.083 34.086 31.823 0.301 0.000 1.101 44 V HN 0.705 nan 8.190 nan 0.000 0.448 45 R N -0.901 119.740 120.500 0.235 0.000 2.221 45 R HA 0.234 4.577 4.340 0.005 0.000 0.195 45 R C 0.465 176.903 176.300 0.231 0.000 0.956 45 R CA 0.023 56.180 56.100 0.094 0.000 1.064 45 R CB 0.248 30.486 30.300 -0.104 0.000 1.049 45 R HN 0.894 nan 8.270 nan 0.000 0.534 46 E N 2.025 122.320 120.200 0.158 0.000 2.498 46 E HA -0.124 4.229 4.350 0.005 0.000 0.252 46 E C 0.432 177.040 176.600 0.013 0.000 1.025 46 E CA 0.510 56.962 56.400 0.086 0.000 0.938 46 E CB 0.741 30.476 29.700 0.059 0.000 0.947 46 E HN 0.017 nan 8.360 nan 0.000 0.478 47 K N 2.861 123.236 120.400 -0.042 0.000 2.486 47 K HA -0.043 4.280 4.320 0.005 0.000 0.194 47 K C 0.570 176.979 176.600 -0.319 0.000 1.033 47 K CA 1.013 57.100 56.287 -0.333 0.000 1.004 47 K CB 0.108 32.525 32.500 -0.138 0.000 0.798 47 K HN 0.460 nan 8.250 nan 0.000 0.495 48 S N -0.275 115.327 115.700 -0.165 0.000 2.568 48 S HA 0.037 4.510 4.470 0.005 0.000 0.232 48 S C 0.140 174.669 174.600 -0.117 0.000 0.975 48 S CA -0.708 57.410 58.200 -0.136 0.000 0.949 48 S CB 0.001 63.153 63.200 -0.080 0.000 0.829 48 S HN 0.213 nan 8.310 nan 0.000 0.479 49 D N 3.053 123.383 120.400 -0.117 0.000 2.455 49 D HA 0.091 4.734 4.640 0.005 0.000 0.241 49 D C -1.562 174.675 176.300 -0.105 0.000 1.138 49 D CA -0.997 52.967 54.000 -0.061 0.000 0.877 49 D CB 1.489 42.282 40.800 -0.011 0.000 1.187 49 D HN 0.108 nan 8.370 nan 0.000 0.451 50 P HA 0.012 nan 4.420 nan 0.000 0.235 50 P C 0.303 177.384 177.300 -0.365 0.000 1.177 50 P CA 0.804 63.755 63.100 -0.249 0.000 0.785 50 P CB 0.168 31.689 31.700 -0.299 0.000 0.885 51 H N -0.435 118.578 119.070 -0.095 0.000 2.543 51 H HA 0.152 4.711 4.556 0.004 0.000 0.269 51 H C 1.702 176.953 175.328 -0.127 0.000 1.005 51 H CA 0.263 56.236 56.048 -0.125 0.000 1.146 51 H CB -0.600 29.048 29.762 -0.191 0.000 1.353 51 H HN 0.224 nan 8.280 nan 0.000 0.595 52 I N -3.024 117.515 120.570 -0.053 0.000 3.941 52 I HA 0.143 4.316 4.170 0.005 0.000 0.321 52 I C 0.155 176.231 176.117 -0.067 0.000 1.284 52 I CA -0.238 61.039 61.300 -0.039 0.000 1.226 52 I CB 0.267 38.237 38.000 -0.050 0.000 1.045 52 I HN -0.166 nan 8.210 nan 0.000 0.420 53 K N 3.369 123.706 120.400 -0.105 0.000 2.416 53 K HA 0.424 4.747 4.320 0.005 0.000 0.283 53 K C -0.542 176.001 176.600 -0.095 0.000 1.037 53 K CA 0.256 56.483 56.287 -0.101 0.000 0.995 53 K CB 1.396 33.825 32.500 -0.118 0.000 0.938 53 K HN 0.318 nan 8.250 nan 0.000 0.475 54 L N 1.438 122.610 121.223 -0.086 0.000 2.283 54 L HA 0.445 4.788 4.340 0.005 0.000 0.259 54 L C -0.200 176.611 176.870 -0.098 0.000 1.027 54 L CA -1.029 53.746 54.840 -0.108 0.000 0.828 54 L CB 1.824 43.805 42.059 -0.130 0.000 1.380 54 L HN 0.501 nan 8.230 nan 0.000 0.425 55 Q N 1.434 121.165 119.800 -0.115 0.000 2.304 55 Q HA 0.587 4.929 4.340 0.005 0.000 0.270 55 Q C -2.109 173.847 176.000 -0.073 0.000 1.035 55 Q CA -0.688 55.065 55.803 -0.083 0.000 0.781 55 Q CB 2.097 30.782 28.738 -0.088 0.000 1.261 55 Q HN 0.491 nan 8.270 nan 0.000 0.444 56 L N 4.229 125.432 121.223 -0.034 0.000 2.296 56 L HA 0.397 4.739 4.340 0.005 0.000 0.286 56 L C -0.549 176.348 176.870 0.045 0.000 1.023 56 L CA -0.245 54.595 54.840 -0.001 0.000 0.812 56 L CB 1.798 43.862 42.059 0.008 0.000 1.223 56 L HN 0.600 nan 8.230 nan 0.000 0.421 57 Q N 3.023 122.870 119.800 0.077 0.000 2.330 57 Q HA 0.771 5.114 4.340 0.005 0.000 0.269 57 Q C -0.885 175.192 176.000 0.129 0.000 1.022 57 Q CA -0.910 54.953 55.803 0.099 0.000 0.796 57 Q CB 2.298 31.106 28.738 0.117 0.000 1.271 57 Q HN 0.591 nan 8.270 nan 0.000 0.450 58 A N 2.774 125.661 122.820 0.112 0.000 2.362 58 A HA 0.246 4.569 4.320 0.005 0.000 0.276 58 A C 0.231 177.879 177.584 0.107 0.000 1.153 58 A CA -0.432 51.676 52.037 0.117 0.000 0.813 58 A CB 0.227 19.284 19.000 0.095 0.000 1.081 58 A HN 0.645 nan 8.150 nan 0.000 0.507 59 E N 2.297 122.564 120.200 0.111 0.000 2.338 59 E HA 0.140 4.493 4.350 0.005 0.000 0.231 59 E C 0.047 176.665 176.600 0.029 0.000 1.231 59 E CA 0.194 56.626 56.400 0.053 0.000 1.490 59 E CB -0.379 29.321 29.700 0.000 0.000 1.360 59 E HN 0.800 nan 8.360 nan 0.000 0.435 60 E N -0.633 119.596 120.200 0.049 0.000 6.725 60 E HA -0.184 4.169 4.350 0.005 0.000 0.546 60 E C -0.551 176.092 176.600 0.072 0.000 1.199 60 E CA 0.555 56.982 56.400 0.046 0.000 2.870 60 E CB -0.341 29.374 29.700 0.025 0.000 0.835 60 E HN 0.249 nan 8.360 nan 0.000 0.262 61 R N 1.458 121.999 120.500 0.069 0.000 2.560 61 R HA 0.290 4.633 4.340 0.005 0.000 0.296 61 R C 1.753 178.127 176.300 0.123 0.000 0.873 61 R CA 2.345 58.496 56.100 0.084 0.000 1.140 61 R CB -1.745 28.594 30.300 0.065 0.000 0.875 61 R HN 2.145 nan 8.270 nan 0.000 0.419 62 G N 0.549 109.436 108.800 0.145 0.000 2.498 62 G HA2 -0.245 3.717 3.960 0.005 0.000 0.229 62 G HA3 -0.245 3.717 3.960 0.005 0.000 0.229 62 G C 0.485 175.536 174.900 0.252 0.000 1.156 62 G CA 0.294 45.521 45.100 0.212 0.000 0.680 62 G HN 1.585 nan 8.290 nan 0.000 0.512 63 V N 2.072 122.098 119.914 0.188 0.000 2.567 63 V HA 0.679 4.802 4.120 0.005 0.000 0.289 63 V C 0.764 176.958 176.094 0.168 0.000 1.049 63 V CA -0.022 62.349 62.300 0.119 0.000 0.969 63 V CB 1.304 33.126 31.823 -0.002 0.000 0.995 63 V HN 1.417 nan 8.190 nan 0.000 0.471 64 V N 1.149 121.190 119.914 0.212 0.000 3.087 64 V HA 0.882 5.005 4.120 0.005 0.000 0.306 64 V C -0.380 175.842 176.094 0.213 0.000 1.187 64 V CA -0.625 61.811 62.300 0.226 0.000 0.999 64 V CB 1.916 33.875 31.823 0.226 0.000 1.049 64 V HN 0.931 nan 8.190 nan 0.000 0.431 65 S N 2.801 118.584 115.700 0.138 0.000 2.509 65 S HA 0.864 5.337 4.470 0.005 0.000 0.297 65 S C -0.683 173.964 174.600 0.079 0.000 1.118 65 S CA -0.690 57.508 58.200 -0.003 0.000 1.074 65 S CB 1.422 64.567 63.200 -0.092 0.000 1.038 65 S HN 0.801 nan 8.310 nan 0.000 0.498 66 I N 1.952 122.560 120.570 0.063 0.000 2.404 66 I HA 0.512 4.685 4.170 0.005 0.000 0.293 66 I C -0.130 175.921 176.117 -0.110 0.000 0.992 66 I CA -0.484 60.765 61.300 -0.085 0.000 1.149 66 I CB 1.897 39.735 38.000 -0.271 0.000 1.315 66 I HN 0.709 nan 8.210 nan 0.000 0.446 67 K N 4.187 124.464 120.400 -0.205 0.000 2.397 67 K HA 0.607 4.930 4.320 0.005 0.000 0.253 67 K C -0.299 176.150 176.600 -0.251 0.000 0.932 67 K CA -0.595 55.475 56.287 -0.363 0.000 0.795 67 K CB 1.795 33.975 32.500 -0.533 0.000 1.159 67 K HN 0.741 nan 8.250 nan 0.000 0.424 68 G N 3.043 111.715 108.800 -0.214 0.000 2.365 68 G HA2 0.147 4.109 3.960 0.005 0.000 0.293 68 G HA3 0.147 4.109 3.960 0.005 0.000 0.293 68 G C 0.935 175.756 174.900 -0.131 0.000 1.128 68 G CA -0.590 44.429 45.100 -0.135 0.000 0.971 68 G HN 0.518 nan 8.290 nan 0.000 0.422 69 V N 3.355 123.193 119.914 -0.127 0.000 2.218 69 V HA -0.297 3.826 4.120 0.005 0.000 0.251 69 V C 3.009 179.043 176.094 -0.100 0.000 1.057 69 V CA 2.779 65.009 62.300 -0.118 0.000 1.022 69 V CB -0.870 30.887 31.823 -0.111 0.000 0.645 69 V HN 0.706 nan 8.190 nan 0.000 0.451 70 S N 0.142 115.772 115.700 -0.117 0.000 2.392 70 S HA -0.299 4.174 4.470 0.005 0.000 0.225 70 S C 2.171 176.769 174.600 -0.003 0.000 1.041 70 S CA 1.831 59.967 58.200 -0.106 0.000 1.100 70 S CB -0.924 62.096 63.200 -0.299 0.000 1.029 70 S HN 0.733 nan 8.310 nan 0.000 0.424 71 A N 1.406 124.277 122.820 0.085 0.000 1.958 71 A HA -0.197 4.126 4.320 0.005 0.000 0.221 71 A C 1.287 178.879 177.584 0.014 0.000 1.178 71 A CA 1.968 54.062 52.037 0.094 0.000 0.642 71 A CB -0.832 18.221 19.000 0.089 0.000 0.816 71 A HN 0.637 nan 8.150 nan 0.000 0.453 72 N N -2.247 116.426 118.700 -0.045 0.000 2.815 72 N HA -0.147 4.596 4.740 0.005 0.000 0.249 72 N C -0.428 175.014 175.510 -0.112 0.000 1.114 72 N CA 1.201 54.198 53.050 -0.089 0.000 0.717 72 N CB -1.244 37.221 38.487 -0.037 0.000 1.074 72 N HN 0.727 nan 8.380 nan 0.000 0.555 73 R N -0.085 120.338 120.500 -0.127 0.000 2.740 73 R HA 0.420 4.763 4.340 0.005 0.000 0.282 73 R C -0.845 175.353 176.300 -0.169 0.000 0.969 73 R CA -0.668 55.387 56.100 -0.075 0.000 0.918 73 R CB 0.950 31.254 30.300 0.007 0.000 1.175 73 R HN 0.063 nan 8.270 nan 0.000 0.464 74 Y N 1.551 121.827 120.300 -0.040 0.000 2.304 74 Y HA 0.176 4.727 4.550 0.001 0.000 0.328 74 Y C 0.339 176.210 175.900 -0.048 0.000 1.123 74 Y CA -0.727 57.333 58.100 -0.066 0.000 1.218 74 Y CB 0.734 39.129 38.460 -0.107 0.000 1.207 74 Y HN 0.332 nan 8.280 nan 0.000 0.495 75 L N 3.753 125.023 121.223 0.079 0.000 2.513 75 L HA 0.411 4.753 4.340 0.005 0.000 0.272 75 L C -0.120 176.870 176.870 0.200 0.000 1.187 75 L CA 0.104 54.975 54.840 0.051 0.000 0.895 75 L CB -0.628 41.368 42.059 -0.104 0.000 1.147 75 L HN 0.696 nan 8.230 nan 0.000 0.483 76 A N 6.763 129.680 122.820 0.161 0.000 2.386 76 A HA 0.678 5.001 4.320 0.005 0.000 0.311 76 A C -0.707 177.015 177.584 0.230 0.000 1.068 76 A CA -0.703 51.452 52.037 0.196 0.000 0.743 76 A CB 1.193 20.247 19.000 0.091 0.000 1.258 76 A HN 0.796 nan 8.150 nan 0.000 0.429 77 M N 2.789 122.576 119.600 0.312 0.000 2.238 77 M HA 0.377 4.859 4.480 0.005 0.000 0.350 77 M C -0.434 176.053 176.300 0.311 0.000 1.138 77 M CA -0.692 54.802 55.300 0.324 0.000 1.040 77 M CB 0.949 33.855 32.600 0.510 0.000 1.639 77 M HN 0.644 nan 8.290 nan 0.000 0.451 78 K N 3.007 123.524 120.400 0.195 0.000 2.155 78 K HA 0.172 4.495 4.320 0.005 0.000 0.237 78 K C 0.532 177.095 176.600 -0.062 0.000 1.040 78 K CA -0.172 56.194 56.287 0.132 0.000 0.912 78 K CB 0.257 32.803 32.500 0.077 0.000 1.137 78 K HN 0.641 nan 8.250 nan 0.000 0.498 79 E N 0.542 120.643 120.200 -0.164 0.000 2.427 79 E HA -0.114 4.238 4.350 0.005 0.000 0.196 79 E C 0.197 176.760 176.600 -0.062 0.000 1.028 79 E CA 0.814 56.918 56.400 -0.493 0.000 0.864 79 E CB -0.162 29.414 29.700 -0.208 0.000 0.813 79 E HN 0.497 nan 8.360 nan 0.000 0.514 80 D N -0.313 120.099 120.400 0.020 0.000 2.358 80 D HA 0.164 4.807 4.640 0.005 0.000 0.224 80 D C 1.318 177.571 176.300 -0.079 0.000 1.123 80 D CA 0.243 54.263 54.000 0.033 0.000 0.833 80 D CB 0.099 40.908 40.800 0.014 0.000 0.946 80 D HN 0.192 nan 8.370 nan 0.000 0.505 81 G N 0.585 109.359 108.800 -0.043 0.000 2.304 81 G HA2 -0.386 3.577 3.960 0.005 0.000 0.252 81 G HA3 -0.386 3.577 3.960 0.005 0.000 0.252 81 G C 0.631 175.525 174.900 -0.010 0.000 1.014 81 G CA 0.063 45.008 45.100 -0.258 0.000 0.619 81 G HN 0.492 nan 8.290 nan 0.000 0.525 82 R N -0.415 120.114 120.500 0.048 0.000 2.802 82 R HA 0.370 4.712 4.340 0.005 0.000 0.264 82 R C -0.185 176.074 176.300 -0.068 0.000 0.996 82 R CA 0.120 56.291 56.100 0.118 0.000 1.123 82 R CB 0.117 30.490 30.300 0.121 0.000 0.996 82 R HN 0.220 nan 8.270 nan 0.000 0.444 83 L N 3.466 124.396 121.223 -0.488 0.000 2.362 83 L HA 0.535 4.878 4.340 0.005 0.000 0.275 83 L C -1.302 175.327 176.870 -0.402 0.000 0.998 83 L CA -0.403 54.095 54.840 -0.570 0.000 0.820 83 L CB 1.570 43.014 42.059 -1.025 0.000 1.270 83 L HN 0.510 nan 8.230 nan 0.000 0.415 84 L N 2.234 123.367 121.223 -0.150 0.000 2.801 84 L HA 1.060 5.403 4.340 0.005 0.000 0.264 84 L C -1.208 175.659 176.870 -0.005 0.000 1.086 84 L CA -0.895 53.911 54.840 -0.058 0.000 0.920 84 L CB 1.357 43.415 42.059 -0.002 0.000 1.529 84 L HN 0.537 nan 8.230 nan 0.000 0.399 85 A N 0.231 123.064 122.820 0.022 0.000 2.355 85 A HA 0.890 5.213 4.320 0.005 0.000 0.317 85 A C -0.505 177.115 177.584 0.061 0.000 1.094 85 A CA 0.102 52.164 52.037 0.042 0.000 0.764 85 A CB 1.347 20.363 19.000 0.027 0.000 1.230 85 A HN 1.351 nan 8.150 nan 0.000 0.448 86 S N 1.695 117.451 115.700 0.092 0.000 2.482 86 S HA 0.429 4.902 4.470 0.005 0.000 0.303 86 S C 0.499 175.185 174.600 0.143 0.000 1.091 86 S CA -0.566 57.691 58.200 0.094 0.000 1.057 86 S CB 1.505 64.747 63.200 0.069 0.000 1.031 86 S HN 0.614 nan 8.310 nan 0.000 0.485 87 K N 1.785 122.248 120.400 0.105 0.000 2.074 87 K HA -0.064 4.259 4.320 0.005 0.000 0.209 87 K C 0.939 177.647 176.600 0.179 0.000 1.048 87 K CA 1.705 58.064 56.287 0.120 0.000 0.926 87 K CB -0.188 32.357 32.500 0.075 0.000 0.713 87 K HN 0.823 nan 8.250 nan 0.000 0.444 88 S N -0.947 114.817 115.700 0.107 0.000 2.607 88 S HA 0.364 4.837 4.470 0.005 0.000 0.303 88 S C -0.164 174.372 174.600 -0.107 0.000 1.086 88 S CA -1.238 56.988 58.200 0.042 0.000 0.995 88 S CB 1.921 65.131 63.200 0.017 0.000 1.084 88 S HN -0.121 nan 8.310 nan 0.000 0.507 89 V N 2.627 122.348 119.914 -0.322 0.000 2.673 89 V HA 0.474 4.597 4.120 0.005 0.000 0.303 89 V C 0.671 176.680 176.094 -0.142 0.000 1.046 89 V CA 1.364 63.396 62.300 -0.447 0.000 1.126 89 V CB 0.625 32.197 31.823 -0.417 0.000 0.934 89 V HN 1.300 nan 8.190 nan 0.000 0.487 90 T N 0.812 115.317 114.554 -0.082 0.000 2.792 90 T HA 0.299 4.652 4.350 0.005 0.000 0.303 90 T C 0.358 175.113 174.700 0.092 0.000 1.310 90 T CA -0.108 61.998 62.100 0.009 0.000 1.007 90 T CB 1.443 70.301 68.868 -0.015 0.000 1.335 90 T HN 0.606 nan 8.240 nan 0.000 0.504 91 D N -0.177 120.250 120.400 0.045 0.000 2.389 91 D HA -0.081 4.562 4.640 0.005 0.000 0.221 91 D C 0.880 177.150 176.300 -0.050 0.000 0.974 91 D CA 0.823 54.831 54.000 0.014 0.000 0.923 91 D CB -0.225 40.524 40.800 -0.085 0.000 0.892 91 D HN 0.805 nan 8.370 nan 0.000 0.518 92 E N -1.121 119.048 120.200 -0.052 0.000 2.394 92 E HA 0.170 4.523 4.350 0.005 0.000 0.191 92 E C -0.014 176.471 176.600 -0.192 0.000 1.044 92 E CA -0.259 56.092 56.400 -0.083 0.000 0.939 92 E CB 0.197 29.931 29.700 0.057 0.000 1.089 92 E HN 0.279 nan 8.360 nan 0.000 0.456 93 C N 0.365 119.465 119.300 -0.333 0.000 3.115 93 C HA 0.339 4.802 4.460 0.005 0.000 0.277 93 C C -0.314 174.026 174.990 -1.083 0.000 1.460 93 C CA -0.504 58.169 59.018 -0.576 0.000 1.789 93 C CB -0.788 26.566 27.740 -0.643 0.000 2.674 93 C HN 0.175 nan 8.230 nan 0.000 0.582 94 F N 0.373 119.902 119.950 -0.702 0.000 2.520 94 F HA 0.698 5.227 4.527 0.002 0.000 0.322 94 F C -0.295 174.918 175.800 -0.979 0.000 1.103 94 F CA -0.819 56.824 58.000 -0.597 0.000 0.926 94 F CB 1.052 39.802 39.000 -0.417 0.000 1.154 94 F HN -0.061 nan 8.300 nan 0.000 0.453 95 F N 1.646 121.567 119.950 -0.049 0.000 2.576 95 F HA 0.540 5.070 4.527 0.004 0.000 0.313 95 F C -0.816 174.954 175.800 -0.051 0.000 1.078 95 F CA -1.199 56.777 58.000 -0.040 0.000 0.921 95 F CB 1.359 40.442 39.000 0.138 0.000 1.232 95 F HN 0.141 nan 8.300 nan 0.000 0.459 96 F N 1.341 121.446 119.950 0.259 0.000 2.445 96 F HA 0.221 4.752 4.527 0.006 0.000 0.359 96 F C 0.521 176.426 175.800 0.175 0.000 1.101 96 F CA -0.659 57.443 58.000 0.170 0.000 1.177 96 F CB 0.637 39.684 39.000 0.078 0.000 1.110 96 F HN 0.412 nan 8.300 nan 0.000 0.522 97 E N 5.245 125.637 120.200 0.320 0.000 2.146 97 E HA 0.301 4.654 4.350 0.005 0.000 0.282 97 E C -0.694 175.943 176.600 0.062 0.000 0.989 97 E CA -0.710 55.747 56.400 0.094 0.000 0.799 97 E CB 0.801 30.631 29.700 0.216 0.000 1.088 97 E HN 0.594 nan 8.360 nan 0.000 0.397 98 R N 5.313 125.799 120.500 -0.023 0.000 2.437 98 R HA 0.330 4.673 4.340 0.005 0.000 0.310 98 R C -0.816 175.486 176.300 0.003 0.000 0.955 98 R CA -0.754 55.362 56.100 0.027 0.000 0.851 98 R CB 1.280 31.622 30.300 0.069 0.000 1.161 98 R HN 0.639 nan 8.270 nan 0.000 0.446 99 L N 4.485 125.726 121.223 0.029 0.000 2.313 99 L HA 0.215 4.558 4.340 0.005 0.000 0.282 99 L C 0.020 176.922 176.870 0.053 0.000 1.092 99 L CA -0.056 54.808 54.840 0.039 0.000 0.831 99 L CB 0.899 42.984 42.059 0.043 0.000 1.159 99 L HN 0.653 nan 8.230 nan 0.000 0.442 100 E N 2.481 122.727 120.200 0.075 0.000 2.961 100 E HA 0.358 4.710 4.350 0.005 0.000 0.254 100 E C -0.382 176.276 176.600 0.096 0.000 1.192 100 E CA -0.555 55.897 56.400 0.086 0.000 1.069 100 E CB 0.818 30.583 29.700 0.107 0.000 1.338 100 E HN 0.481 nan 8.360 nan 0.000 0.596 101 S N 1.407 117.168 115.700 0.101 0.000 2.592 101 S HA 0.108 4.580 4.470 0.005 0.000 0.271 101 S C 0.368 175.073 174.600 0.174 0.000 1.326 101 S CA -0.261 58.000 58.200 0.102 0.000 1.024 101 S CB 0.109 63.353 63.200 0.072 0.000 0.921 101 S HN 0.452 nan 8.310 nan 0.000 0.527 102 N N 1.666 120.441 118.700 0.126 0.000 2.863 102 N HA -0.193 4.550 4.740 0.005 0.000 0.245 102 N C -0.260 175.267 175.510 0.027 0.000 1.001 102 N CA 1.149 54.275 53.050 0.127 0.000 0.901 102 N CB -1.205 37.433 38.487 0.251 0.000 1.124 102 N HN 0.767 nan 8.380 nan 0.000 0.582 103 N N -3.404 115.310 118.700 0.024 0.000 3.002 103 N HA -0.206 4.537 4.740 0.005 0.000 0.229 103 N C -0.592 174.842 175.510 -0.126 0.000 0.927 103 N CA 0.809 53.823 53.050 -0.061 0.000 0.980 103 N CB -1.555 36.862 38.487 -0.116 0.000 1.077 103 N HN 0.442 nan 8.380 nan 0.000 0.572 104 Y N 1.247 121.580 120.300 0.055 0.000 2.326 104 Y HA 0.365 4.918 4.550 0.005 0.000 0.333 104 Y C 1.238 177.179 175.900 0.067 0.000 1.240 104 Y CA 0.205 58.349 58.100 0.072 0.000 1.365 104 Y CB 0.586 39.069 38.460 0.038 0.000 1.289 104 Y HN -0.022 nan 8.280 nan 0.000 0.548 105 N N -0.421 118.423 118.700 0.240 0.000 2.328 105 N HA 0.550 5.293 4.740 0.005 0.000 0.299 105 N C -1.224 174.318 175.510 0.053 0.000 1.179 105 N CA -0.728 52.369 53.050 0.079 0.000 0.793 105 N CB 1.811 40.333 38.487 0.059 0.000 1.366 105 N HN 0.601 nan 8.380 nan 0.000 0.493 106 T N -1.661 112.788 114.554 -0.176 0.000 2.893 106 T HA 0.573 4.925 4.350 0.005 0.000 0.293 106 T C -1.497 173.008 174.700 -0.325 0.000 1.027 106 T CA -0.571 61.516 62.100 -0.021 0.000 0.988 106 T CB 0.615 69.601 68.868 0.197 0.000 1.043 106 T HN 0.272 nan 8.240 nan 0.000 0.461 107 Y N 0.940 121.453 120.300 0.355 0.000 2.338 107 Y HA 0.583 5.137 4.550 0.005 0.000 0.328 107 Y C 0.608 176.696 175.900 0.314 0.000 0.965 107 Y CA -1.006 57.242 58.100 0.248 0.000 1.208 107 Y CB 1.549 39.978 38.460 -0.052 0.000 1.132 107 Y HN 0.597 nan 8.280 nan 0.000 0.469 108 R N 1.462 122.171 120.500 0.348 0.000 2.474 108 R HA 0.483 4.826 4.340 0.005 0.000 0.295 108 R C -0.062 176.442 176.300 0.341 0.000 0.980 108 R CA -0.588 55.559 56.100 0.079 0.000 0.934 108 R CB 1.247 31.457 30.300 -0.150 0.000 1.101 108 R HN 0.654 nan 8.270 nan 0.000 0.469 109 S N 2.059 117.933 115.700 0.289 0.000 2.510 109 S HA 0.017 4.489 4.470 0.005 0.000 0.279 109 S C 1.156 175.693 174.600 -0.106 0.000 1.284 109 S CA -0.245 57.999 58.200 0.074 0.000 1.059 109 S CB 0.786 64.076 63.200 0.150 0.000 0.901 109 S HN 0.739 nan 8.310 nan 0.000 0.491 110 R N 3.876 124.146 120.500 -0.384 0.000 2.285 110 R HA 0.065 4.407 4.340 0.005 0.000 0.213 110 R C 1.855 177.976 176.300 -0.298 0.000 1.068 110 R CA 1.563 57.395 56.100 -0.446 0.000 1.004 110 R CB -0.044 29.823 30.300 -0.723 0.000 0.873 110 R HN 0.719 nan 8.270 nan 0.000 0.467 111 K N -0.979 119.168 120.400 -0.423 0.000 2.286 111 K HA 0.015 4.338 4.320 0.005 0.000 0.203 111 K C -0.352 175.793 176.600 -0.760 0.000 1.078 111 K CA 0.117 56.044 56.287 -0.600 0.000 0.957 111 K CB 0.391 32.424 32.500 -0.778 0.000 1.018 111 K HN 0.107 nan 8.250 nan 0.000 0.484 112 Y N 2.578 122.730 120.300 -0.247 0.000 2.817 112 Y HA 0.104 4.657 4.550 0.004 0.000 0.339 112 Y C 1.035 176.719 175.900 -0.360 0.000 1.281 112 Y CA -0.316 57.480 58.100 -0.506 0.000 1.564 112 Y CB 0.055 38.036 38.460 -0.799 0.000 1.628 112 Y HN 0.182 nan 8.280 nan 0.000 0.489 113 T N -3.438 111.005 114.554 -0.184 0.000 2.836 113 T HA -0.270 4.083 4.350 0.005 0.000 0.268 113 T C 1.584 176.264 174.700 -0.034 0.000 1.080 113 T CA 1.764 63.833 62.100 -0.052 0.000 1.128 113 T CB -0.232 68.623 68.868 -0.023 0.000 0.839 113 T HN 0.502 nan 8.240 nan 0.000 0.507 114 S N -1.743 113.934 115.700 -0.038 0.000 2.554 114 S HA 0.292 4.765 4.470 0.005 0.000 0.226 114 S C -0.458 174.381 174.600 0.399 0.000 0.980 114 S CA -1.127 57.153 58.200 0.133 0.000 0.939 114 S CB -0.179 63.133 63.200 0.185 0.000 0.832 114 S HN 0.497 nan 8.310 nan 0.000 0.486 115 W N 1.696 123.044 121.300 0.081 0.000 2.478 115 W HA 0.647 5.309 4.660 0.004 0.000 0.318 115 W C -0.710 175.864 176.519 0.092 0.000 1.062 115 W CA -2.050 55.395 57.345 0.167 0.000 1.210 115 W CB 0.168 29.758 29.460 0.217 0.000 1.325 115 W HN 0.062 nan 8.180 nan 0.000 0.496 116 Y N 0.408 120.964 120.300 0.427 0.000 2.568 116 Y HA 0.527 5.080 4.550 0.005 0.000 0.327 116 Y C 0.377 176.459 175.900 0.304 0.000 1.163 116 Y CA -1.385 56.928 58.100 0.355 0.000 1.219 116 Y CB 0.526 39.148 38.460 0.271 0.000 1.308 116 Y HN -0.071 nan 8.280 nan 0.000 0.503 117 V N 1.800 121.981 119.914 0.445 0.000 2.583 117 V HA 0.689 4.812 4.120 0.005 0.000 0.287 117 V C -0.033 176.313 176.094 0.419 0.000 1.051 117 V CA -0.134 62.322 62.300 0.260 0.000 1.010 117 V CB 0.413 32.205 31.823 -0.053 0.000 0.988 117 V HN 0.844 nan 8.190 nan 0.000 0.478 118 A N 5.393 128.422 122.820 0.348 0.000 2.605 118 A HA 0.826 5.149 4.320 0.005 0.000 0.294 118 A C -1.575 176.165 177.584 0.259 0.000 1.062 118 A CA -0.598 51.637 52.037 0.330 0.000 0.682 118 A CB 1.301 20.410 19.000 0.181 0.000 1.278 118 A HN 0.656 nan 8.150 nan 0.000 0.410 119 L N 1.579 122.890 121.223 0.148 0.000 2.365 119 L HA 0.478 4.821 4.340 0.005 0.000 0.273 119 L C 0.237 177.080 176.870 -0.044 0.000 1.000 119 L CA -0.837 54.048 54.840 0.075 0.000 0.819 119 L CB 2.119 44.220 42.059 0.071 0.000 1.284 119 L HN 0.819 nan 8.230 nan 0.000 0.418 120 K N 1.132 121.483 120.400 -0.081 0.000 2.143 120 K HA 0.172 4.495 4.320 0.005 0.000 0.239 120 K C 0.927 177.437 176.600 -0.150 0.000 1.048 120 K CA -0.506 55.710 56.287 -0.117 0.000 0.867 120 K CB 0.660 33.075 32.500 -0.142 0.000 1.088 120 K HN 0.465 nan 8.250 nan 0.000 0.510 121 R N 0.697 121.127 120.500 -0.116 0.000 2.148 121 R HA -0.091 4.252 4.340 0.005 0.000 0.223 121 R C 1.731 177.966 176.300 -0.109 0.000 1.088 121 R CA 1.748 57.810 56.100 -0.063 0.000 0.985 121 R CB -0.262 30.015 30.300 -0.039 0.000 0.880 121 R HN 0.851 nan 8.270 nan 0.000 0.451 122 T N -3.621 110.817 114.554 -0.193 0.000 3.113 122 T HA 0.099 4.452 4.350 0.005 0.000 0.263 122 T C 1.351 175.691 174.700 -0.601 0.000 1.143 122 T CA 0.947 62.902 62.100 -0.243 0.000 1.090 122 T CB 0.401 69.166 68.868 -0.171 0.000 0.922 122 T HN 0.391 nan 8.240 nan 0.000 0.521 123 G N 0.081 108.332 108.800 -0.915 0.000 2.284 123 G HA2 -0.219 3.744 3.960 0.005 0.000 0.216 123 G HA3 -0.219 3.744 3.960 0.005 0.000 0.216 123 G C 0.033 174.604 174.900 -0.549 0.000 1.009 123 G CA -0.040 44.191 45.100 -1.448 0.000 0.625 123 G HN 0.703 nan 8.290 nan 0.000 0.501 124 Q N 0.836 120.421 119.800 -0.359 0.000 2.368 124 Q HA 0.556 4.899 4.340 0.005 0.000 0.237 124 Q C 0.601 176.508 176.000 -0.154 0.000 0.987 124 Q CA -0.768 54.900 55.803 -0.225 0.000 0.896 124 Q CB 0.228 28.807 28.738 -0.265 0.000 1.241 124 Q HN 0.717 nan 8.270 nan 0.000 0.485 125 Y N -0.556 119.712 120.300 -0.052 0.000 2.330 125 Y HA 0.393 4.946 4.550 0.005 0.000 0.341 125 Y C -0.216 175.664 175.900 -0.034 0.000 1.278 125 Y CA -0.722 57.367 58.100 -0.019 0.000 1.453 125 Y CB 0.469 38.940 38.460 0.018 0.000 1.342 125 Y HN 0.470 nan 8.280 nan 0.000 0.590 126 K N 3.436 123.979 120.400 0.239 0.000 2.274 126 K HA 0.415 4.738 4.320 0.005 0.000 0.262 126 K C -1.177 175.532 176.600 0.181 0.000 0.961 126 K CA -0.641 55.701 56.287 0.092 0.000 0.833 126 K CB 0.692 33.217 32.500 0.042 0.000 1.102 126 K HN 0.902 nan 8.250 nan 0.000 0.436 127 L N 3.971 125.242 121.223 0.081 0.000 2.615 127 L HA -0.064 4.279 4.340 0.005 0.000 0.284 127 L C 1.711 178.509 176.870 -0.121 0.000 1.237 127 L CA 0.356 55.202 54.840 0.010 0.000 0.905 127 L CB 0.152 42.146 42.059 -0.109 0.000 1.149 127 L HN 1.063 nan 8.230 nan 0.000 0.499 128 G N 1.541 110.242 108.800 -0.164 0.000 2.501 128 G HA2 -0.226 3.736 3.960 0.005 0.000 0.220 128 G HA3 -0.226 3.736 3.960 0.005 0.000 0.220 128 G C 1.387 175.773 174.900 -0.857 0.000 1.114 128 G CA 0.775 45.765 45.100 -0.185 0.000 0.757 128 G HN 0.769 nan 8.290 nan 0.000 0.559 129 S N -0.876 114.116 115.700 -1.181 0.000 2.603 129 S HA 0.220 4.693 4.470 0.005 0.000 0.220 129 S C 1.182 175.516 174.600 -0.445 0.000 0.967 129 S CA 0.079 57.538 58.200 -1.235 0.000 0.920 129 S CB 0.178 62.789 63.200 -0.981 0.000 0.773 129 S HN 0.361 nan 8.310 nan 0.000 0.529 130 K N 1.873 122.102 120.400 -0.284 0.000 2.676 130 K HA 0.170 4.493 4.320 0.005 0.000 0.205 130 K C -0.062 176.508 176.600 -0.049 0.000 1.084 130 K CA 0.002 56.216 56.287 -0.121 0.000 1.057 130 K CB 1.106 33.544 32.500 -0.103 0.000 0.791 130 K HN 0.549 nan 8.250 nan 0.000 0.484 131 T N -2.603 111.951 114.554 -0.000 0.000 2.870 131 T HA 0.844 5.197 4.350 0.005 0.000 0.277 131 T C 0.458 175.223 174.700 0.108 0.000 1.000 131 T CA -0.837 61.306 62.100 0.071 0.000 0.982 131 T CB 2.215 71.201 68.868 0.197 0.000 1.249 131 T HN 0.140 nan 8.240 nan 0.000 0.589 132 G N -0.561 108.254 108.800 0.026 0.000 2.466 132 G HA2 0.515 4.478 3.960 0.005 0.000 0.291 132 G HA3 0.515 4.478 3.960 0.005 0.000 0.291 132 G C -2.776 171.986 174.900 -0.231 0.000 1.460 132 G CA -0.976 44.138 45.100 0.022 0.000 0.791 132 G HN 0.428 nan 8.290 nan 0.000 0.505 133 P HA 0.106 nan 4.420 nan 0.000 0.223 133 P C 1.362 178.560 177.300 -0.171 0.000 1.151 133 P CA 1.471 64.462 63.100 -0.182 0.000 0.787 133 P CB 0.362 32.079 31.700 0.027 0.000 0.788 134 G N -0.912 107.815 108.800 -0.122 0.000 3.774 134 G HA2 0.063 4.026 3.960 0.005 0.000 0.287 134 G HA3 0.063 4.026 3.960 0.005 0.000 0.287 134 G C 0.208 175.035 174.900 -0.122 0.000 1.030 134 G CA -0.136 44.900 45.100 -0.107 0.000 0.824 134 G HN 0.212 nan 8.290 nan 0.000 0.518 135 Q N 0.327 120.035 119.800 -0.154 0.000 2.293 135 Q HA 0.206 4.549 4.340 0.005 0.000 0.251 135 Q C 0.901 176.798 176.000 -0.171 0.000 0.930 135 Q CA -0.345 55.372 55.803 -0.143 0.000 0.893 135 Q CB 1.950 30.608 28.738 -0.133 0.000 1.215 135 Q HN 0.198 nan 8.270 nan 0.000 0.425 136 K N 1.821 122.123 120.400 -0.163 0.000 2.283 136 K HA -0.098 4.225 4.320 0.005 0.000 0.202 136 K C 1.386 177.848 176.600 -0.230 0.000 1.048 136 K CA 1.030 57.195 56.287 -0.204 0.000 0.948 136 K CB 0.050 32.443 32.500 -0.178 0.000 0.742 136 K HN 0.708 nan 8.250 nan 0.000 0.458 137 A N 1.473 124.182 122.820 -0.185 0.000 2.168 137 A HA -0.041 4.282 4.320 0.005 0.000 0.215 137 A C 1.836 179.301 177.584 -0.198 0.000 1.152 137 A CA 0.932 52.861 52.037 -0.180 0.000 0.716 137 A CB -0.528 18.413 19.000 -0.099 0.000 0.794 137 A HN 0.562 nan 8.150 nan 0.000 0.465 138 I N -3.725 116.738 120.570 -0.179 0.000 3.968 138 I HA 0.333 4.505 4.170 0.005 0.000 0.328 138 I C -0.205 175.870 176.117 -0.070 0.000 1.290 138 I CA -0.279 60.992 61.300 -0.049 0.000 1.163 138 I CB -0.012 37.913 38.000 -0.125 0.000 1.024 138 I HN -0.048 nan 8.210 nan 0.000 0.413 139 L N 2.107 123.179 121.223 -0.252 0.000 2.331 139 L HA 0.376 4.719 4.340 0.005 0.000 0.278 139 L C -1.124 175.570 176.870 -0.293 0.000 1.106 139 L CA -0.018 54.728 54.840 -0.155 0.000 0.824 139 L CB 0.618 42.521 42.059 -0.260 0.000 1.142 139 L HN 0.028 nan 8.230 nan 0.000 0.443 140 F N 3.788 123.904 119.950 0.277 0.000 2.536 140 F HA 0.376 4.906 4.527 0.006 0.000 0.322 140 F C -0.304 175.671 175.800 0.292 0.000 1.144 140 F CA -0.608 57.562 58.000 0.285 0.000 0.924 140 F CB 1.815 40.992 39.000 0.296 0.000 1.181 140 F HN 0.210 nan 8.300 nan 0.000 0.438 141 L N 6.993 128.450 121.223 0.391 0.000 2.257 141 L HA 0.633 4.976 4.340 0.005 0.000 0.290 141 L C -2.616 174.384 176.870 0.216 0.000 1.044 141 L CA -1.882 53.024 54.840 0.110 0.000 0.810 141 L CB 0.687 42.675 42.059 -0.118 0.000 1.193 141 L HN 0.201 nan 8.230 nan 0.000 0.425 142 P HA 0.305 nan 4.420 nan 0.000 0.281 142 P C -1.072 176.302 177.300 0.124 0.000 1.252 142 P CA 0.071 63.278 63.100 0.178 0.000 0.778 142 P CB 0.808 32.601 31.700 0.155 0.000 0.895 143 M N 1.902 121.587 119.600 0.143 0.000 2.142 143 M HA 0.245 4.728 4.480 0.005 0.000 0.299 143 M C 0.492 176.826 176.300 0.057 0.000 0.960 143 M CA -0.439 54.916 55.300 0.092 0.000 0.920 143 M CB 2.006 34.681 32.600 0.126 0.000 1.541 143 M HN 0.246 nan 8.290 nan 0.000 0.429 144 S N 0.000 115.716 115.700 0.027 0.000 2.498 144 S HA 0.000 4.473 4.470 0.005 0.000 0.327 144 S CA 0.000 58.204 58.200 0.007 0.000 1.107 144 S CB 0.000 63.201 63.200 0.002 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517