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 1nm5_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAMN 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.701 174.600 0.168 0.000 1.055 30 S CA 0.000 58.256 58.200 0.093 0.000 1.107 30 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 31 V N 2.159 122.223 119.914 0.250 0.000 3.677 31 V HA -0.166 3.951 4.120 -0.005 0.000 0.479 31 V C 0.316 176.487 176.094 0.130 0.000 0.682 31 V CA 1.377 63.804 62.300 0.212 0.000 1.977 31 V CB -1.558 30.423 31.823 0.263 0.000 2.402 31 V HN 1.248 nan 8.190 nan 0.000 0.501 32 K N 4.617 125.070 120.400 0.088 0.000 2.201 32 K HA 0.803 5.120 4.320 -0.005 0.000 0.278 32 K C -0.049 176.557 176.600 0.010 0.000 1.027 32 K CA 0.018 56.340 56.287 0.059 0.000 0.909 32 K CB 1.998 34.531 32.500 0.055 0.000 1.062 32 K HN 1.239 nan 8.250 nan 0.000 0.465 33 A N 3.048 125.880 122.820 0.021 0.000 2.304 33 A HA 0.679 4.996 4.320 -0.005 0.000 0.323 33 A C -0.130 177.447 177.584 -0.012 0.000 1.195 33 A CA -0.448 51.567 52.037 -0.037 0.000 0.826 33 A CB 1.315 20.375 19.000 0.101 0.000 1.184 33 A HN 0.912 nan 8.150 nan 0.000 0.496 34 G N 0.328 109.096 108.800 -0.054 0.000 2.685 34 G HA2 0.640 4.597 3.960 -0.005 0.000 0.298 34 G HA3 0.640 4.597 3.960 -0.005 0.000 0.298 34 G C -0.122 174.775 174.900 -0.004 0.000 1.277 34 G CA 0.128 45.224 45.100 -0.005 0.000 0.986 34 G HN 1.366 nan 8.290 nan 0.000 0.487 35 S N -1.278 114.433 115.700 0.019 0.000 2.739 35 S HA 0.659 5.126 4.470 -0.005 0.000 0.306 35 S C 1.610 176.212 174.600 0.004 0.000 1.115 35 S CA 0.284 58.495 58.200 0.019 0.000 0.985 35 S CB 1.451 64.667 63.200 0.026 0.000 1.133 35 S HN 1.483 nan 8.310 nan 0.000 0.541 36 A N 0.814 123.632 122.820 -0.002 0.000 1.903 36 A HA -0.175 4.143 4.320 -0.005 0.000 0.219 36 A C 1.889 179.424 177.584 -0.082 0.000 1.191 36 A CA 2.308 54.331 52.037 -0.022 0.000 0.638 36 A CB -1.418 17.568 19.000 -0.024 0.000 0.823 36 A HN 0.906 nan 8.150 nan 0.000 0.451 37 E N 0.056 120.190 120.200 -0.109 0.000 2.152 37 E HA -0.099 4.248 4.350 -0.005 0.000 0.192 37 E C 1.559 177.987 176.600 -0.287 0.000 0.983 37 E CA 1.111 57.357 56.400 -0.256 0.000 0.818 37 E CB -0.175 29.419 29.700 -0.177 0.000 0.758 37 E HN 0.597 nan 8.360 nan 0.000 0.467 38 D N 0.413 120.789 120.400 -0.040 0.000 2.097 38 D HA -0.124 4.513 4.640 -0.005 0.000 0.195 38 D C 1.835 178.171 176.300 0.059 0.000 0.989 38 D CA 1.554 55.611 54.000 0.094 0.000 0.827 38 D CB -0.391 40.464 40.800 0.092 0.000 0.966 38 D HN 0.215 nan 8.370 nan 0.000 0.456 39 A N 0.736 123.563 122.820 0.012 0.000 2.067 39 A HA 0.064 4.381 4.320 -0.005 0.000 0.219 39 A C 2.230 179.797 177.584 -0.028 0.000 1.158 39 A CA 1.759 53.816 52.037 0.033 0.000 0.661 39 A CB -0.442 18.607 19.000 0.082 0.000 0.801 39 A HN 0.226 nan 8.150 nan 0.000 0.452 40 A N -0.797 121.943 122.820 -0.133 0.000 1.897 40 A HA 0.098 4.415 4.320 -0.005 0.000 0.215 40 A C 1.836 179.343 177.584 -0.129 0.000 1.181 40 A CA 1.346 53.263 52.037 -0.201 0.000 0.620 40 A CB -0.666 18.128 19.000 -0.345 0.000 0.821 40 A HN 0.416 nan 8.150 nan 0.000 0.443 41 F N 0.097 120.042 119.950 -0.008 0.000 2.134 41 F HA -0.075 4.450 4.527 -0.004 0.000 0.299 41 F C 2.106 177.900 175.800 -0.009 0.000 1.097 41 F CA 0.801 58.796 58.000 -0.008 0.000 1.264 41 F CB -0.684 38.316 39.000 -0.001 0.000 1.001 41 F HN 0.106 nan 8.300 nan 0.000 0.479 42 I N -0.829 119.847 120.570 0.176 0.000 2.226 42 I HA -0.317 3.850 4.170 -0.005 0.000 0.245 42 I C 2.277 178.425 176.117 0.053 0.000 1.100 42 I CA 1.488 62.850 61.300 0.103 0.000 1.374 42 I CB -0.345 37.709 38.000 0.089 0.000 1.057 42 I HN 0.112 nan 8.210 nan 0.000 0.413 43 M N -0.692 118.918 119.600 0.016 0.000 2.435 43 M HA -0.039 4.438 4.480 -0.005 0.000 0.265 43 M C 2.047 178.328 176.300 -0.032 0.000 1.104 43 M CA 0.869 56.149 55.300 -0.034 0.000 1.140 43 M CB 0.020 32.554 32.600 -0.111 0.000 1.372 43 M HN -0.043 nan 8.290 nan 0.000 0.456 44 K N 0.674 121.071 120.400 -0.006 0.000 2.211 44 K HA -0.042 4.275 4.320 -0.005 0.000 0.203 44 K C 0.329 176.945 176.600 0.026 0.000 1.050 44 K CA 1.063 57.355 56.287 0.008 0.000 0.945 44 K CB -0.303 32.219 32.500 0.037 0.000 0.732 44 K HN 0.386 nan 8.250 nan 0.000 0.451 45 N N 0.108 118.834 118.700 0.042 0.000 2.320 45 N HA 0.111 4.848 4.740 -0.005 0.000 0.237 45 N C -0.796 174.723 175.510 0.016 0.000 1.129 45 N CA -0.245 52.824 53.050 0.033 0.000 0.854 45 N CB 1.027 39.540 38.487 0.044 0.000 1.083 45 N HN 0.062 nan 8.380 nan 0.000 0.504 46 A N -0.887 121.935 122.820 0.003 0.000 2.355 46 A HA 0.581 4.898 4.320 -0.005 0.000 0.324 46 A C 0.711 178.285 177.584 -0.017 0.000 1.117 46 A CA -0.570 51.463 52.037 -0.006 0.000 0.785 46 A CB 1.245 20.238 19.000 -0.012 0.000 1.254 46 A HN 0.138 nan 8.150 nan 0.000 0.453 47 S N 0.015 115.704 115.700 -0.018 0.000 2.439 47 S HA 0.121 4.588 4.470 -0.005 0.000 0.224 47 S C 0.742 175.321 174.600 -0.034 0.000 1.029 47 S CA 0.855 59.041 58.200 -0.023 0.000 0.946 47 S CB 0.010 63.198 63.200 -0.019 0.000 0.797 47 S HN 0.602 nan 8.310 nan 0.000 0.504 48 K N 1.260 121.636 120.400 -0.041 0.000 2.513 48 K HA 0.546 4.863 4.320 -0.005 0.000 0.251 48 K C -1.998 174.561 176.600 -0.068 0.000 0.939 48 K CA -0.261 55.990 56.287 -0.060 0.000 0.793 48 K CB 2.186 34.647 32.500 -0.066 0.000 1.241 48 K HN -0.092 nan 8.250 nan 0.000 0.431 49 V N 5.377 125.236 119.914 -0.091 0.000 2.623 49 V HA 0.450 4.567 4.120 -0.005 0.000 0.304 49 V C -0.298 175.713 176.094 -0.139 0.000 1.054 49 V CA -0.957 61.284 62.300 -0.098 0.000 0.882 49 V CB 1.778 33.532 31.823 -0.114 0.000 1.002 49 V HN 0.677 nan 8.190 nan 0.000 0.424 50 I N 2.693 123.175 120.570 -0.146 0.000 2.382 50 I HA 0.632 4.799 4.170 -0.005 0.000 0.285 50 I C -0.297 175.774 176.117 -0.077 0.000 1.007 50 I CA -0.460 60.725 61.300 -0.192 0.000 1.142 50 I CB 1.324 39.082 38.000 -0.404 0.000 1.289 50 I HN 0.417 nan 8.210 nan 0.000 0.453 51 I N 6.086 126.579 120.570 -0.129 0.000 2.754 51 I HA 0.144 4.311 4.170 -0.005 0.000 0.285 51 I C -0.021 176.139 176.117 0.071 0.000 1.166 51 I CA -0.033 61.258 61.300 -0.015 0.000 1.417 51 I CB 1.333 39.164 38.000 -0.281 0.000 1.382 51 I HN 0.420 nan 8.210 nan 0.000 0.588 52 V N 6.781 126.759 119.914 0.107 0.000 2.516 52 V HA 0.266 4.383 4.120 -0.005 0.000 0.271 52 V C -2.433 173.706 176.094 0.075 0.000 0.992 52 V CA -1.228 61.145 62.300 0.121 0.000 0.857 52 V CB 1.204 33.094 31.823 0.111 0.000 1.047 52 V HN 0.566 nan 8.190 nan 0.000 0.455 53 P HA 0.649 nan 4.420 nan 0.000 0.284 53 P C 0.070 177.408 177.300 0.064 0.000 1.258 53 P CA 0.072 63.222 63.100 0.084 0.000 0.824 53 P CB 2.174 33.947 31.700 0.121 0.000 1.038 54 G N -0.022 108.799 108.800 0.035 0.000 2.921 54 G HA2 0.200 4.157 3.960 -0.005 0.000 0.291 54 G HA3 0.200 4.157 3.960 -0.005 0.000 0.291 54 G C -0.373 174.551 174.900 0.040 0.000 1.370 54 G CA -0.410 44.720 45.100 0.050 0.000 0.847 54 G HN 0.329 nan 8.290 nan 0.000 0.532 55 Y N 0.940 121.198 120.300 -0.070 0.000 2.151 55 Y HA -0.139 4.408 4.550 -0.005 0.000 0.284 55 Y C 2.609 178.473 175.900 -0.060 0.000 1.166 55 Y CA 2.697 60.740 58.100 -0.095 0.000 1.163 55 Y CB -0.652 37.803 38.460 -0.007 0.000 0.974 55 Y HN 0.471 nan 8.280 nan 0.000 0.511 56 G N 0.415 109.173 108.800 -0.071 0.000 2.469 56 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.219 56 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.219 56 G C 1.804 176.620 174.900 -0.140 0.000 1.150 56 G CA 1.135 46.146 45.100 -0.148 0.000 0.763 56 G HN 0.481 nan 8.290 nan 0.000 0.561 57 M N 0.925 120.472 119.600 -0.087 0.000 2.117 57 M HA -0.017 4.460 4.480 -0.005 0.000 0.262 57 M C 2.797 179.040 176.300 -0.096 0.000 1.065 57 M CA 1.805 57.066 55.300 -0.066 0.000 1.114 57 M CB -0.396 32.188 32.600 -0.028 0.000 1.361 57 M HN 0.309 nan 8.290 nan 0.000 0.408 58 A N -0.337 122.391 122.820 -0.153 0.000 1.898 58 A HA -0.098 4.219 4.320 -0.005 0.000 0.216 58 A C 2.093 179.605 177.584 -0.120 0.000 1.181 58 A CA 1.732 53.685 52.037 -0.140 0.000 0.620 58 A CB -1.036 17.804 19.000 -0.266 0.000 0.819 58 A HN 0.404 nan 8.150 nan 0.000 0.442 59 V N -0.127 119.624 119.914 -0.273 0.000 2.287 59 V HA -0.261 3.856 4.120 -0.005 0.000 0.248 59 V C 2.971 178.991 176.094 -0.122 0.000 1.053 59 V CA 2.083 64.224 62.300 -0.266 0.000 1.027 59 V CB -1.185 30.366 31.823 -0.453 0.000 0.646 59 V HN 0.598 nan 8.190 nan 0.000 0.447 60 A N -1.491 121.266 122.820 -0.106 0.000 2.119 60 A HA -0.078 4.239 4.320 -0.005 0.000 0.217 60 A C 1.420 178.994 177.584 -0.017 0.000 1.153 60 A CA 0.975 52.984 52.037 -0.048 0.000 0.692 60 A CB -0.353 18.625 19.000 -0.037 0.000 0.799 60 A HN 0.635 nan 8.150 nan 0.000 0.458 61 Q N -2.805 116.982 119.800 -0.022 0.000 2.470 61 Q HA -0.217 4.120 4.340 -0.005 0.000 0.294 61 Q C 0.480 176.492 176.000 0.020 0.000 1.356 61 Q CA 0.848 56.654 55.803 0.005 0.000 0.805 61 Q CB -1.931 26.826 28.738 0.033 0.000 1.157 61 Q HN 0.827 nan 8.270 nan 0.000 0.431 62 A N 0.052 122.875 122.820 0.005 0.000 2.415 62 A HA 0.167 4.484 4.320 -0.005 0.000 0.248 62 A C 1.269 178.868 177.584 0.025 0.000 1.299 62 A CA 0.398 52.453 52.037 0.031 0.000 0.899 62 A CB 0.192 19.214 19.000 0.037 0.000 0.997 62 A HN 0.529 nan 8.150 nan 0.000 0.506 63 Q N -0.618 119.151 119.800 -0.051 0.000 2.124 63 Q HA -0.171 4.166 4.340 -0.005 0.000 0.202 63 Q C 1.371 177.307 176.000 -0.106 0.000 0.977 63 Q CA 2.255 57.987 55.803 -0.118 0.000 0.850 63 Q CB -0.567 27.992 28.738 -0.298 0.000 0.901 63 Q HN 0.867 nan 8.270 nan 0.000 0.429 64 H N -0.352 118.736 119.070 0.030 0.000 2.372 64 H HA 0.140 4.694 4.556 -0.002 0.000 0.301 64 H C 1.963 177.307 175.328 0.027 0.000 1.065 64 H CA 0.903 56.963 56.048 0.020 0.000 1.364 64 H CB 0.032 29.800 29.762 0.010 0.000 1.406 64 H HN 0.336 nan 8.280 nan 0.000 0.521 65 A N 0.788 123.698 122.820 0.151 0.000 1.930 65 A HA -0.133 4.184 4.320 -0.005 0.000 0.217 65 A C 2.180 179.814 177.584 0.082 0.000 1.175 65 A CA 1.236 53.329 52.037 0.095 0.000 0.627 65 A CB -0.578 18.471 19.000 0.081 0.000 0.815 65 A HN 0.337 nan 8.150 nan 0.000 0.443 66 L N -0.380 120.903 121.223 0.101 0.000 2.056 66 L HA -0.076 4.261 4.340 -0.005 0.000 0.207 66 L C 2.407 179.348 176.870 0.118 0.000 1.078 66 L CA 2.060 56.975 54.840 0.126 0.000 0.749 66 L CB -0.501 41.666 42.059 0.181 0.000 0.901 66 L HN 0.372 nan 8.230 nan 0.000 0.433 67 R N -0.318 120.255 120.500 0.122 0.000 2.148 67 R HA -0.089 4.248 4.340 -0.005 0.000 0.223 67 R C 1.975 178.324 176.300 0.081 0.000 1.088 67 R CA 1.124 57.303 56.100 0.132 0.000 0.985 67 R CB -0.129 30.218 30.300 0.080 0.000 0.880 67 R HN 0.541 nan 8.270 nan 0.000 0.451 68 E N 0.268 120.505 120.200 0.061 0.000 2.106 68 E HA -0.198 4.149 4.350 -0.005 0.000 0.192 68 E C 1.922 178.521 176.600 -0.003 0.000 0.984 68 E CA 1.038 57.456 56.400 0.030 0.000 0.806 68 E CB -0.144 29.574 29.700 0.030 0.000 0.750 68 E HN 0.319 nan 8.360 nan 0.000 0.458 69 M N 0.548 120.136 119.600 -0.021 0.000 2.117 69 M HA -0.153 4.324 4.480 -0.005 0.000 0.262 69 M C 2.214 178.450 176.300 -0.106 0.000 1.065 69 M CA 1.611 56.857 55.300 -0.090 0.000 1.114 69 M CB -0.052 32.451 32.600 -0.162 0.000 1.361 69 M HN 0.057 nan 8.290 nan 0.000 0.408 70 A N 0.715 123.496 122.820 -0.064 0.000 1.968 70 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 70 A C 1.449 179.017 177.584 -0.026 0.000 1.169 70 A CA 1.925 53.924 52.037 -0.063 0.000 0.638 70 A CB -0.782 18.223 19.000 0.008 0.000 0.812 70 A HN 0.764 nan 8.150 nan 0.000 0.446 71 D N -0.333 120.066 120.400 -0.001 0.000 2.333 71 D HA -0.049 4.588 4.640 -0.005 0.000 0.208 71 D C 1.467 177.758 176.300 -0.015 0.000 0.984 71 D CA 1.154 55.155 54.000 0.002 0.000 0.873 71 D CB -0.653 40.157 40.800 0.017 0.000 0.935 71 D HN 0.458 nan 8.370 nan 0.000 0.521 72 V N -2.105 117.792 119.914 -0.028 0.000 3.052 72 V HA 0.085 4.202 4.120 -0.005 0.000 0.254 72 V C 2.058 178.122 176.094 -0.049 0.000 1.100 72 V CA 0.265 62.543 62.300 -0.036 0.000 1.112 72 V CB -0.546 31.253 31.823 -0.039 0.000 0.738 72 V HN 0.083 nan 8.190 nan 0.000 0.469 73 L N 1.855 123.037 121.223 -0.067 0.000 2.072 73 L HA 0.015 4.352 4.340 -0.005 0.000 0.205 73 L C 2.588 179.425 176.870 -0.055 0.000 1.079 73 L CA 2.466 57.258 54.840 -0.080 0.000 0.752 73 L CB -0.645 41.340 42.059 -0.125 0.000 0.906 73 L HN 0.629 nan 8.230 nan 0.000 0.436 74 K N -1.208 119.168 120.400 -0.040 0.000 2.393 74 K HA -0.091 4.226 4.320 -0.005 0.000 0.193 74 K C 1.945 178.535 176.600 -0.015 0.000 1.026 74 K CA 0.505 56.777 56.287 -0.024 0.000 1.064 74 K CB -0.083 32.410 32.500 -0.011 0.000 0.833 74 K HN 0.128 nan 8.250 nan 0.000 0.521 75 K N 1.510 121.900 120.400 -0.017 0.000 2.148 75 K HA -0.061 4.256 4.320 -0.005 0.000 0.204 75 K C 1.211 177.803 176.600 -0.014 0.000 1.050 75 K CA 0.991 57.270 56.287 -0.013 0.000 0.942 75 K CB 0.247 32.739 32.500 -0.014 0.000 0.724 75 K HN 0.078 nan 8.250 nan 0.000 0.446 76 E N -0.301 119.887 120.200 -0.019 0.000 2.494 76 E HA -0.003 4.344 4.350 -0.005 0.000 0.193 76 E C 0.808 177.399 176.600 -0.015 0.000 1.074 76 E CA 0.739 57.129 56.400 -0.016 0.000 0.867 76 E CB 0.539 30.226 29.700 -0.021 0.000 0.924 76 E HN 0.621 nan 8.360 nan 0.000 0.502 77 G N 0.564 109.355 108.800 -0.014 0.000 2.176 77 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.253 77 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.253 77 G C 0.589 175.479 174.900 -0.017 0.000 0.979 77 G CA 0.381 45.474 45.100 -0.012 0.000 0.641 77 G HN 0.194 nan 8.290 nan 0.000 0.530 78 V N 0.782 120.682 119.914 -0.025 0.000 2.924 78 V HA 0.364 4.481 4.120 -0.005 0.000 0.305 78 V C 0.848 176.922 176.094 -0.032 0.000 1.073 78 V CA -0.004 62.276 62.300 -0.033 0.000 1.098 78 V CB 1.626 33.420 31.823 -0.048 0.000 1.000 78 V HN 0.376 nan 8.190 nan 0.000 0.484 79 E N 1.826 122.005 120.200 -0.036 0.000 2.174 79 E HA 0.530 4.877 4.350 -0.005 0.000 0.282 79 E C -1.450 175.121 176.600 -0.048 0.000 0.992 79 E CA -0.346 56.036 56.400 -0.030 0.000 0.803 79 E CB 1.810 31.492 29.700 -0.030 0.000 1.090 79 E HN 0.478 nan 8.360 nan 0.000 0.396 80 V N 2.966 122.861 119.914 -0.032 0.000 2.531 80 V HA 0.347 4.464 4.120 -0.005 0.000 0.301 80 V C -0.386 175.705 176.094 -0.005 0.000 1.034 80 V CA -0.601 61.659 62.300 -0.066 0.000 0.865 80 V CB 1.953 33.727 31.823 -0.082 0.000 0.995 80 V HN 0.604 nan 8.190 nan 0.000 0.424 81 S N 2.878 118.547 115.700 -0.051 0.000 2.638 81 S HA 0.826 5.293 4.470 -0.005 0.000 0.302 81 S C -1.546 173.020 174.600 -0.057 0.000 1.096 81 S CA -0.578 57.685 58.200 0.106 0.000 0.953 81 S CB 1.726 64.990 63.200 0.106 0.000 1.107 81 S HN 0.529 nan 8.310 nan 0.000 0.503 82 Y N 0.606 121.004 120.300 0.162 0.000 2.364 82 Y HA 0.634 5.181 4.550 -0.005 0.000 0.340 82 Y C 0.113 176.118 175.900 0.176 0.000 0.975 82 Y CA -0.876 57.301 58.100 0.128 0.000 1.089 82 Y CB 1.511 40.021 38.460 0.084 0.000 1.192 82 Y HN 0.747 nan 8.280 nan 0.000 0.454 83 A N 4.923 127.910 122.820 0.278 0.000 2.267 83 A HA 0.689 5.006 4.320 -0.005 0.000 0.315 83 A C -1.060 176.680 177.584 0.260 0.000 1.297 83 A CA -0.581 51.618 52.037 0.270 0.000 0.865 83 A CB -0.014 19.161 19.000 0.292 0.000 1.165 83 A HN 0.562 nan 8.150 nan 0.000 0.513 84 I N 3.780 124.485 120.570 0.225 0.000 2.312 84 I HA 0.192 4.359 4.170 -0.005 0.000 0.290 84 I C 0.472 176.692 176.117 0.171 0.000 1.008 84 I CA -0.221 61.190 61.300 0.184 0.000 1.226 84 I CB 0.567 38.648 38.000 0.136 0.000 1.371 84 I HN 0.668 nan 8.210 nan 0.000 0.468 85 H N 8.589 127.718 119.070 0.098 0.000 2.683 85 H HA 0.165 4.718 4.556 -0.005 0.000 0.339 85 H C -1.633 173.728 175.328 0.054 0.000 1.081 85 H CA -1.157 54.934 56.048 0.072 0.000 1.432 85 H CB 1.821 31.617 29.762 0.057 0.000 1.462 85 H HN 0.282 nan 8.280 nan 0.000 0.557 86 P HA -0.174 nan 4.420 nan 0.000 0.218 86 P C 0.825 178.180 177.300 0.092 0.000 1.146 86 P CA 1.377 64.451 63.100 -0.044 0.000 0.813 86 P CB 0.183 31.795 31.700 -0.146 0.000 0.778 87 V N -5.636 114.448 119.914 0.283 0.000 2.915 87 V HA 0.650 4.767 4.120 -0.005 0.000 0.364 87 V C 0.420 176.595 176.094 0.134 0.000 1.354 87 V CA -0.920 61.488 62.300 0.180 0.000 1.213 87 V CB -0.598 31.306 31.823 0.136 0.000 1.268 87 V HN -0.059 nan 8.190 nan 0.000 0.557 88 A N 0.730 123.650 122.820 0.166 0.000 2.425 88 A HA 0.765 5.082 4.320 -0.005 0.000 0.249 88 A C 1.220 178.856 177.584 0.086 0.000 1.084 88 A CA 0.904 53.000 52.037 0.099 0.000 0.781 88 A CB -0.193 18.880 19.000 0.122 0.000 1.019 88 A HN 2.204 nan 8.150 nan 0.000 0.490 89 G N 1.414 110.249 108.800 0.058 0.000 2.499 89 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.232 89 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.232 89 G C 0.189 175.114 174.900 0.043 0.000 1.251 89 G CA 0.123 45.291 45.100 0.113 0.000 0.917 89 G HN 0.944 nan 8.290 nan 0.000 0.580 90 R N -0.022 120.618 120.500 0.234 0.000 2.590 90 R HA 0.314 4.652 4.340 -0.005 0.000 0.410 90 R C 0.633 176.885 176.300 -0.080 0.000 1.010 90 R CA 1.033 57.071 56.100 -0.103 0.000 1.155 90 R CB 0.081 30.231 30.300 -0.251 0.000 1.455 90 R HN 0.837 nan 8.270 nan 0.000 0.567 91 M N -1.677 117.910 119.600 -0.021 0.000 2.644 91 M HA 0.600 5.077 4.480 -0.005 0.000 0.273 91 M C -2.901 173.399 176.300 0.000 0.000 1.253 91 M CA -2.253 53.006 55.300 -0.069 0.000 0.852 91 M CB 1.846 34.352 32.600 -0.157 0.000 1.708 91 M HN -0.340 nan 8.290 nan 0.000 0.471 92 P HA 0.196 nan 4.420 nan 0.000 0.264 92 P C 0.831 178.147 177.300 0.026 0.000 1.183 92 P CA 1.389 64.497 63.100 0.012 0.000 0.763 92 P CB 0.379 32.075 31.700 -0.006 0.000 0.807 93 G N 1.101 109.933 108.800 0.053 0.000 2.179 93 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.257 93 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.257 93 G C 0.935 175.906 174.900 0.119 0.000 1.010 93 G CA 0.737 45.876 45.100 0.065 0.000 0.736 93 G HN 0.754 nan 8.290 nan 0.000 0.513 94 H N -1.037 118.051 119.070 0.030 0.000 2.299 94 H HA -0.019 4.533 4.556 -0.005 0.000 0.302 94 H C 2.786 178.140 175.328 0.045 0.000 1.078 94 H CA 1.496 57.568 56.048 0.041 0.000 1.323 94 H CB 0.057 29.851 29.762 0.053 0.000 1.381 94 H HN 0.383 nan 8.280 nan 0.000 0.498 95 M N 0.703 120.400 119.600 0.162 0.000 2.159 95 M HA -0.146 4.331 4.480 -0.005 0.000 0.263 95 M C 1.783 178.120 176.300 0.062 0.000 1.063 95 M CA 1.327 56.668 55.300 0.069 0.000 1.110 95 M CB -1.190 31.451 32.600 0.070 0.000 1.374 95 M HN 0.340 nan 8.290 nan 0.000 0.411 96 N N -0.172 118.576 118.700 0.080 0.000 2.069 96 N HA -0.140 4.597 4.740 -0.005 0.000 0.191 96 N C 1.776 177.319 175.510 0.054 0.000 1.031 96 N CA 1.398 54.488 53.050 0.068 0.000 0.852 96 N CB -0.261 38.277 38.487 0.085 0.000 1.018 96 N HN 0.173 nan 8.380 nan 0.000 0.423 97 V N 0.969 120.925 119.914 0.069 0.000 2.407 97 V HA -0.148 3.969 4.120 -0.005 0.000 0.248 97 V C 1.685 177.788 176.094 0.014 0.000 1.055 97 V CA 1.508 63.836 62.300 0.048 0.000 1.049 97 V CB -0.303 31.554 31.823 0.056 0.000 0.662 97 V HN 0.293 nan 8.190 nan 0.000 0.455 98 L N -0.859 120.378 121.223 0.023 0.000 2.095 98 L HA -0.075 4.262 4.340 -0.005 0.000 0.204 98 L C 2.410 179.212 176.870 -0.113 0.000 1.080 98 L CA 1.324 56.145 54.840 -0.032 0.000 0.759 98 L CB -0.471 41.584 42.059 -0.006 0.000 0.914 98 L HN 0.301 nan 8.230 nan 0.000 0.439 99 L N -0.196 120.961 121.223 -0.110 0.000 2.131 99 L HA -0.148 4.189 4.340 -0.005 0.000 0.210 99 L C 2.820 179.569 176.870 -0.202 0.000 1.092 99 L CA 0.952 55.678 54.840 -0.190 0.000 0.759 99 L CB -0.755 41.154 42.059 -0.251 0.000 0.903 99 L HN 0.223 nan 8.230 nan 0.000 0.435 100 A N 0.065 122.793 122.820 -0.153 0.000 1.929 100 A HA -0.209 4.108 4.320 -0.005 0.000 0.216 100 A C 2.317 179.825 177.584 -0.125 0.000 1.176 100 A CA 1.503 53.433 52.037 -0.178 0.000 0.628 100 A CB -0.384 18.544 19.000 -0.120 0.000 0.816 100 A HN 0.499 nan 8.150 nan 0.000 0.444 101 E N 0.053 120.201 120.200 -0.087 0.000 2.208 101 E HA 0.012 4.359 4.350 -0.005 0.000 0.193 101 E C 1.594 178.198 176.600 0.006 0.000 0.988 101 E CA 0.789 57.173 56.400 -0.026 0.000 0.828 101 E CB -0.172 29.523 29.700 -0.007 0.000 0.763 101 E HN 0.475 nan 8.360 nan 0.000 0.478 102 A N 1.011 123.739 122.820 -0.153 0.000 2.251 102 A HA 0.040 4.357 4.320 -0.005 0.000 0.209 102 A C 0.323 177.891 177.584 -0.027 0.000 1.187 102 A CA 0.272 52.224 52.037 -0.142 0.000 0.823 102 A CB -0.200 18.604 19.000 -0.326 0.000 0.846 102 A HN 0.416 nan 8.150 nan 0.000 0.486 103 N N -0.865 117.792 118.700 -0.073 0.000 2.780 103 N HA -0.125 4.612 4.740 -0.005 0.000 0.248 103 N C -0.359 175.072 175.510 -0.133 0.000 1.102 103 N CA 0.818 53.812 53.050 -0.094 0.000 0.697 103 N CB -1.759 36.707 38.487 -0.035 0.000 1.028 103 N HN 0.249 nan 8.380 nan 0.000 0.554 104 V N 1.571 121.362 119.914 -0.204 0.000 2.508 104 V HA 0.170 4.287 4.120 -0.005 0.000 0.281 104 V C -1.449 174.480 176.094 -0.275 0.000 1.041 104 V CA -0.771 61.374 62.300 -0.257 0.000 1.016 104 V CB 0.731 32.279 31.823 -0.457 0.000 0.984 104 V HN 0.037 nan 8.190 nan 0.000 0.478 105 P HA 0.070 nan 4.420 nan 0.000 0.268 105 P C 0.095 177.306 177.300 -0.148 0.000 1.205 105 P CA -0.060 62.945 63.100 -0.159 0.000 0.771 105 P CB 0.335 31.996 31.700 -0.065 0.000 0.858 106 Y N 1.710 121.932 120.300 -0.130 0.000 2.274 106 Y HA -0.185 4.363 4.550 -0.003 0.000 0.290 106 Y C 1.826 177.593 175.900 -0.222 0.000 1.145 106 Y CA 1.798 59.800 58.100 -0.164 0.000 1.203 106 Y CB -1.206 37.182 38.460 -0.121 0.000 0.984 106 Y HN 0.480 nan 8.280 nan 0.000 0.533 107 D N -1.110 119.278 120.400 -0.019 0.000 2.371 107 D HA -0.123 4.514 4.640 -0.005 0.000 0.221 107 D C 1.285 177.465 176.300 -0.201 0.000 0.986 107 D CA 1.019 54.957 54.000 -0.103 0.000 0.899 107 D CB -0.313 40.482 40.800 -0.009 0.000 0.902 107 D HN 0.346 nan 8.370 nan 0.000 0.530 108 E N -0.349 119.758 120.200 -0.155 0.000 2.472 108 E HA 0.118 4.465 4.350 -0.005 0.000 0.196 108 E C -0.418 176.093 176.600 -0.148 0.000 1.033 108 E CA -0.082 56.301 56.400 -0.028 0.000 0.886 108 E CB 0.938 30.740 29.700 0.169 0.000 0.944 108 E HN 0.150 nan 8.360 nan 0.000 0.492 109 V N 1.718 121.385 119.914 -0.411 0.000 2.370 109 V HA 0.335 4.452 4.120 -0.005 0.000 0.283 109 V C -0.634 175.180 176.094 -0.467 0.000 1.023 109 V CA -0.497 61.654 62.300 -0.250 0.000 0.857 109 V CB 0.459 32.211 31.823 -0.119 0.000 0.985 109 V HN -0.008 nan 8.190 nan 0.000 0.443 110 F N 2.102 122.110 119.950 0.098 0.000 2.551 110 F HA 0.539 5.063 4.527 -0.005 0.000 0.316 110 F C 0.588 176.423 175.800 0.058 0.000 1.089 110 F CA -0.964 57.072 58.000 0.061 0.000 0.915 110 F CB 1.742 40.771 39.000 0.047 0.000 1.186 110 F HN 0.580 nan 8.300 nan 0.000 0.456 111 E N 2.640 122.971 120.200 0.219 0.000 2.349 111 E HA 0.255 4.602 4.350 -0.005 0.000 0.262 111 E C 1.086 177.759 176.600 0.121 0.000 1.088 111 E CA -0.626 55.847 56.400 0.122 0.000 0.899 111 E CB 1.430 31.165 29.700 0.058 0.000 1.044 111 E HN 0.781 nan 8.360 nan 0.000 0.420 112 L N 1.106 122.366 121.223 0.062 0.000 2.010 112 L HA -0.316 4.021 4.340 -0.005 0.000 0.219 112 L C 2.023 178.926 176.870 0.056 0.000 1.077 112 L CA 1.985 56.856 54.840 0.052 0.000 0.773 112 L CB -0.170 41.844 42.059 -0.075 0.000 0.892 112 L HN 0.655 nan 8.230 nan 0.000 0.436 113 E N -0.608 119.607 120.200 0.025 0.000 2.204 113 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 113 E C 1.693 178.312 176.600 0.033 0.000 0.989 113 E CA 1.309 57.722 56.400 0.022 0.000 0.824 113 E CB 0.013 29.716 29.700 0.005 0.000 0.756 113 E HN 0.770 nan 8.360 nan 0.000 0.477 114 E N -0.023 120.208 120.200 0.052 0.000 2.481 114 E HA 0.060 4.407 4.350 -0.005 0.000 0.198 114 E C 1.572 178.155 176.600 -0.029 0.000 1.027 114 E CA 0.066 56.486 56.400 0.032 0.000 0.900 114 E CB 0.412 30.159 29.700 0.077 0.000 0.993 114 E HN 0.175 nan 8.360 nan 0.000 0.482 115 I N 0.124 120.699 120.570 0.008 0.000 4.327 115 I HA 0.124 4.291 4.170 -0.005 0.000 0.331 115 I C 0.925 177.081 176.117 0.065 0.000 1.348 115 I CA -0.019 61.245 61.300 -0.059 0.000 1.152 115 I CB 0.412 38.391 38.000 -0.034 0.000 1.151 115 I HN 0.028 nan 8.210 nan 0.000 0.410 116 N N 1.208 120.000 118.700 0.154 0.000 2.309 116 N HA -0.135 4.602 4.740 -0.005 0.000 0.182 116 N C 1.950 177.600 175.510 0.233 0.000 1.018 116 N CA 1.757 54.969 53.050 0.269 0.000 0.876 116 N CB 0.071 38.642 38.487 0.139 0.000 0.972 116 N HN 0.433 nan 8.380 nan 0.000 0.434 117 S N -1.797 113.964 115.700 0.101 0.000 2.496 117 S HA 0.115 4.582 4.470 -0.005 0.000 0.224 117 S C 1.894 176.515 174.600 0.034 0.000 0.996 117 S CA 0.362 58.600 58.200 0.063 0.000 0.927 117 S CB -0.072 63.139 63.200 0.019 0.000 0.774 117 S HN 0.033 nan 8.310 nan 0.000 0.524 118 S N 1.181 116.863 115.700 -0.030 0.000 2.447 118 S HA 0.151 4.618 4.470 -0.005 0.000 0.233 118 S C 1.092 175.619 174.600 -0.122 0.000 1.006 118 S CA 0.686 58.807 58.200 -0.132 0.000 0.957 118 S CB -0.544 62.490 63.200 -0.277 0.000 0.773 118 S HN 0.579 nan 8.310 nan 0.000 0.507 119 F N 2.173 122.101 119.950 -0.037 0.000 2.161 119 F HA -0.163 4.362 4.527 -0.005 0.000 0.300 119 F C 2.519 178.307 175.800 -0.020 0.000 1.089 119 F CA 1.146 59.131 58.000 -0.025 0.000 1.282 119 F CB -0.626 38.365 39.000 -0.015 0.000 1.010 119 F HN 0.202 nan 8.300 nan 0.000 0.485 120 Q N -0.701 119.190 119.800 0.152 0.000 2.156 120 Q HA -0.255 4.082 4.340 -0.005 0.000 0.211 120 Q C 1.828 177.854 176.000 0.043 0.000 0.995 120 Q CA 2.311 58.161 55.803 0.079 0.000 0.877 120 Q CB -0.526 28.241 28.738 0.048 0.000 0.920 120 Q HN 0.473 nan 8.270 nan 0.000 0.416 121 T N -3.266 111.295 114.554 0.011 0.000 3.223 121 T HA 0.584 4.931 4.350 -0.005 0.000 0.259 121 T C -0.066 174.616 174.700 -0.030 0.000 1.015 121 T CA -0.082 62.010 62.100 -0.013 0.000 0.908 121 T CB 0.563 69.413 68.868 -0.031 0.000 1.054 121 T HN 0.206 nan 8.240 nan 0.000 0.567 122 A N 0.566 123.373 122.820 -0.022 0.000 2.304 122 A HA 0.559 4.876 4.320 -0.005 0.000 0.323 122 A C 0.779 178.366 177.584 0.004 0.000 1.195 122 A CA -0.718 51.295 52.037 -0.041 0.000 0.826 122 A CB 0.833 19.775 19.000 -0.097 0.000 1.184 122 A HN 0.291 nan 8.150 nan 0.000 0.496 123 D N 0.770 121.167 120.400 -0.005 0.000 2.162 123 D HA 0.019 4.656 4.640 -0.005 0.000 0.203 123 D C 0.176 176.492 176.300 0.027 0.000 0.967 123 D CA 1.610 55.617 54.000 0.012 0.000 0.840 123 D CB 0.273 41.075 40.800 0.003 0.000 0.972 123 D HN 0.283 nan 8.370 nan 0.000 0.482 124 V N 0.453 120.380 119.914 0.022 0.000 2.709 124 V HA 0.563 4.680 4.120 -0.005 0.000 0.308 124 V C -0.535 175.596 176.094 0.062 0.000 1.062 124 V CA -1.121 61.207 62.300 0.046 0.000 0.901 124 V CB 1.986 33.835 31.823 0.043 0.000 1.003 124 V HN 0.036 nan 8.190 nan 0.000 0.425 125 A N 4.048 126.927 122.820 0.098 0.000 2.322 125 A HA 0.662 4.979 4.320 -0.005 0.000 0.327 125 A C -0.799 176.828 177.584 0.071 0.000 1.394 125 A CA -0.318 51.802 52.037 0.138 0.000 0.921 125 A CB -0.040 19.099 19.000 0.231 0.000 1.153 125 A HN 0.775 nan 8.150 nan 0.000 0.523 126 F N 4.634 124.542 119.950 -0.070 0.000 2.509 126 F HA 0.376 4.900 4.527 -0.005 0.000 0.350 126 F C -0.085 175.649 175.800 -0.109 0.000 1.220 126 F CA -0.352 57.589 58.000 -0.098 0.000 1.151 126 F CB 0.427 39.370 39.000 -0.094 0.000 1.379 126 F HN 0.268 nan 8.300 nan 0.000 0.610 127 V N 8.495 128.108 119.914 -0.502 0.000 2.389 127 V HA 0.190 4.307 4.120 -0.005 0.000 0.264 127 V C 0.214 175.986 176.094 -0.538 0.000 1.049 127 V CA -0.505 61.502 62.300 -0.489 0.000 0.932 127 V CB 0.988 32.366 31.823 -0.741 0.000 1.011 127 V HN 0.637 nan 8.190 nan 0.000 0.475 128 I N 4.644 124.983 120.570 -0.386 0.000 2.390 128 I HA 0.641 4.808 4.170 -0.005 0.000 0.283 128 I C 1.020 177.078 176.117 -0.098 0.000 1.016 128 I CA 0.266 61.384 61.300 -0.304 0.000 1.151 128 I CB 0.752 38.592 38.000 -0.266 0.000 1.293 128 I HN 0.815 nan 8.210 nan 0.000 0.458 129 G N 4.652 113.426 108.800 -0.043 0.000 2.168 129 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.263 129 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.263 129 G C 0.309 175.253 174.900 0.072 0.000 0.977 129 G CA 0.310 45.418 45.100 0.013 0.000 0.659 129 G HN 1.095 nan 8.290 nan 0.000 0.533 130 A N -0.926 121.946 122.820 0.087 0.000 2.269 130 A HA 0.853 5.170 4.320 -0.005 0.000 0.319 130 A C 0.754 178.479 177.584 0.235 0.000 1.110 130 A CA 0.584 52.694 52.037 0.122 0.000 0.847 130 A CB 1.231 20.273 19.000 0.070 0.000 1.161 130 A HN 0.630 nan 8.150 nan 0.000 0.497 131 N N -1.338 117.477 118.700 0.191 0.000 2.798 131 N HA -0.058 4.679 4.740 -0.005 0.000 0.341 131 N C 0.520 176.069 175.510 0.066 0.000 0.704 131 N CA 0.635 53.811 53.050 0.209 0.000 1.540 131 N CB -0.426 38.185 38.487 0.207 0.000 1.182 131 N HN 0.439 nan 8.380 nan 0.000 1.597 132 D N 1.176 121.591 120.400 0.024 0.000 2.158 132 D HA -0.081 4.556 4.640 -0.005 0.000 0.197 132 D C 1.753 177.981 176.300 -0.120 0.000 0.995 132 D CA 0.950 54.927 54.000 -0.038 0.000 0.846 132 D CB -0.155 40.637 40.800 -0.013 0.000 0.941 132 D HN 0.150 nan 8.370 nan 0.000 0.456 133 V N 0.688 120.496 119.914 -0.177 0.000 3.026 133 V HA -0.169 3.948 4.120 -0.005 0.000 0.265 133 V C 2.165 178.144 176.094 -0.192 0.000 1.121 133 V CA 2.096 64.162 62.300 -0.390 0.000 1.142 133 V CB -0.540 31.099 31.823 -0.306 0.000 0.730 133 V HN 0.427 nan 8.190 nan 0.000 0.503 134 T N -4.346 110.164 114.554 -0.073 0.000 2.958 134 T HA 0.126 4.473 4.350 -0.005 0.000 0.256 134 T C 0.831 175.502 174.700 -0.047 0.000 0.983 134 T CA -0.194 61.883 62.100 -0.037 0.000 0.924 134 T CB -0.208 68.698 68.868 0.063 0.000 1.136 134 T HN 0.289 nan 8.240 nan 0.000 0.506 135 N N 4.252 122.909 118.700 -0.073 0.000 2.434 135 N HA 0.124 4.861 4.740 -0.005 0.000 0.268 135 N C -1.906 173.562 175.510 -0.070 0.000 1.256 135 N CA -1.687 51.294 53.050 -0.115 0.000 0.914 135 N CB 1.417 39.821 38.487 -0.138 0.000 1.088 135 N HN 0.155 nan 8.380 nan 0.000 0.478 136 P HA 0.085 nan 4.420 nan 0.000 0.255 136 P C 0.356 177.653 177.300 -0.005 0.000 1.301 136 P CA 0.132 63.214 63.100 -0.030 0.000 0.817 136 P CB 0.008 31.687 31.700 -0.035 0.000 1.259 137 A N 0.490 123.300 122.820 -0.015 0.000 2.168 137 A HA 0.129 4.446 4.320 -0.005 0.000 0.215 137 A C 2.232 179.871 177.584 0.092 0.000 1.152 137 A CA 1.223 53.267 52.037 0.013 0.000 0.716 137 A CB -0.985 18.005 19.000 -0.018 0.000 0.794 137 A HN 0.246 nan 8.150 nan 0.000 0.465 138 A N -0.085 122.788 122.820 0.088 0.000 1.969 138 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 138 A C 2.085 179.776 177.584 0.178 0.000 1.169 138 A CA 1.676 53.795 52.037 0.135 0.000 0.635 138 A CB -0.215 18.819 19.000 0.057 0.000 0.810 138 A HN 0.513 nan 8.150 nan 0.000 0.445 139 K N -1.495 118.983 120.400 0.130 0.000 2.166 139 K HA 0.035 4.352 4.320 -0.005 0.000 0.201 139 K C 1.802 178.524 176.600 0.204 0.000 1.052 139 K CA 1.437 57.804 56.287 0.134 0.000 0.969 139 K CB 0.033 32.569 32.500 0.060 0.000 0.761 139 K HN 0.439 nan 8.250 nan 0.000 0.459 140 T N 0.809 115.439 114.554 0.128 0.000 3.246 140 T HA 0.006 4.353 4.350 -0.005 0.000 0.231 140 T C -0.007 174.663 174.700 -0.050 0.000 0.986 140 T CA 0.400 62.532 62.100 0.052 0.000 1.340 140 T CB -0.119 68.757 68.868 0.013 0.000 1.063 140 T HN 0.032 nan 8.240 nan 0.000 0.427 141 D N 3.193 123.541 120.400 -0.087 0.000 2.346 141 D HA 0.144 4.781 4.640 -0.005 0.000 0.267 141 D C -1.908 174.119 176.300 -0.456 0.000 1.320 141 D CA -1.356 52.532 54.000 -0.187 0.000 0.951 141 D CB 1.078 41.818 40.800 -0.101 0.000 1.079 141 D HN 0.238 nan 8.370 nan 0.000 0.509 142 P HA -0.046 nan 4.420 nan 0.000 0.245 142 P C 1.060 178.002 177.300 -0.597 0.000 1.212 142 P CA 0.431 62.751 63.100 -1.301 0.000 0.774 142 P CB 0.290 31.505 31.700 -0.809 0.000 0.999 143 S N -2.732 112.784 115.700 -0.307 0.000 2.556 143 S HA 0.128 4.595 4.470 -0.005 0.000 0.216 143 S C 0.966 175.522 174.600 -0.073 0.000 0.970 143 S CA -0.305 57.813 58.200 -0.136 0.000 0.912 143 S CB -0.666 62.478 63.200 -0.093 0.000 0.790 143 S HN -0.013 nan 8.310 nan 0.000 0.504 144 S N 2.247 117.899 115.700 -0.081 0.000 2.580 144 S HA 0.384 4.851 4.470 -0.005 0.000 0.274 144 S C -1.626 173.010 174.600 0.061 0.000 1.329 144 S CA -1.275 56.923 58.200 -0.003 0.000 1.036 144 S CB 0.776 63.981 63.200 0.007 0.000 0.919 144 S HN 0.177 nan 8.310 nan 0.000 0.515 145 P HA 0.019 nan 4.420 nan 0.000 0.220 145 P C 0.910 178.261 177.300 0.085 0.000 1.148 145 P CA 0.785 63.922 63.100 0.062 0.000 0.803 145 P CB 0.092 31.815 31.700 0.038 0.000 0.782 146 I N -2.717 117.907 120.570 0.089 0.000 3.812 146 I HA 0.057 4.224 4.170 -0.005 0.000 0.320 146 I C 0.228 176.423 176.117 0.129 0.000 1.276 146 I CA -0.618 60.734 61.300 0.087 0.000 1.164 146 I CB -0.070 37.961 38.000 0.052 0.000 1.009 146 I HN -0.175 nan 8.210 nan 0.000 0.431 147 Y N 1.284 121.588 120.300 0.007 0.000 2.511 147 Y HA 0.350 4.897 4.550 -0.005 0.000 0.332 147 Y C 1.312 177.219 175.900 0.012 0.000 1.177 147 Y CA 0.482 58.586 58.100 0.006 0.000 1.422 147 Y CB 0.619 39.082 38.460 0.004 0.000 1.271 147 Y HN 0.304 nan 8.280 nan 0.000 0.550 148 G N 4.328 112.842 108.800 -0.478 0.000 2.268 148 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.240 148 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.240 148 G C 0.496 175.302 174.900 -0.156 0.000 1.010 148 G CA 0.143 44.993 45.100 -0.418 0.000 0.618 148 G HN 0.767 nan 8.290 nan 0.000 0.516 149 M N 3.599 123.164 119.600 -0.059 0.000 2.248 149 M HA 0.361 4.838 4.480 -0.005 0.000 0.345 149 M C -1.592 174.727 176.300 0.030 0.000 1.243 149 M CA -1.067 54.240 55.300 0.012 0.000 1.090 149 M CB 0.547 33.178 32.600 0.051 0.000 1.683 149 M HN 0.151 nan 8.290 nan 0.000 0.450 150 P HA 0.273 nan 4.420 nan 0.000 0.275 150 P C -1.361 176.062 177.300 0.204 0.000 1.227 150 P CA -0.090 63.047 63.100 0.062 0.000 0.781 150 P CB 0.296 31.998 31.700 0.003 0.000 0.906 151 I N -0.915 119.743 120.570 0.147 0.000 3.042 151 I HA 0.498 4.665 4.170 -0.005 0.000 0.310 151 I C -0.627 175.552 176.117 0.105 0.000 1.117 151 I CA -1.733 59.677 61.300 0.183 0.000 1.003 151 I CB 1.576 39.602 38.000 0.044 0.000 1.228 151 I HN 0.051 nan 8.210 nan 0.000 0.443 152 L N 2.183 123.463 121.223 0.096 0.000 2.380 152 L HA 0.262 4.599 4.340 -0.005 0.000 0.273 152 L C -0.400 176.265 176.870 -0.343 0.000 1.138 152 L CA -0.152 54.640 54.840 -0.080 0.000 0.832 152 L CB 0.315 42.360 42.059 -0.024 0.000 1.124 152 L HN 0.576 nan 8.230 nan 0.000 0.454 153 D N 2.499 122.574 120.400 -0.541 0.000 2.845 153 D HA 0.036 4.673 4.640 -0.005 0.000 0.235 153 D C 1.388 177.181 176.300 -0.845 0.000 1.158 153 D CA 0.028 53.735 54.000 -0.488 0.000 0.990 153 D CB 0.598 41.265 40.800 -0.222 0.000 1.094 153 D HN 0.407 nan 8.370 nan 0.000 0.486 154 V N -0.761 118.665 119.914 -0.814 0.000 2.759 154 V HA -0.206 3.911 4.120 -0.005 0.000 0.256 154 V C 1.924 177.900 176.094 -0.197 0.000 1.080 154 V CA 1.340 63.272 62.300 -0.613 0.000 1.101 154 V CB -0.630 30.980 31.823 -0.355 0.000 0.698 154 V HN 0.330 nan 8.190 nan 0.000 0.477 155 E N 0.877 120.989 120.200 -0.148 0.000 2.204 155 E HA -0.228 4.119 4.350 -0.005 0.000 0.195 155 E C 1.996 178.593 176.600 -0.006 0.000 0.990 155 E CA 1.225 57.601 56.400 -0.041 0.000 0.821 155 E CB -0.429 29.252 29.700 -0.030 0.000 0.750 155 E HN 0.590 nan 8.360 nan 0.000 0.477 156 K N 0.737 121.129 120.400 -0.012 0.000 2.439 156 K HA 0.097 4.414 4.320 -0.005 0.000 0.197 156 K C 0.806 177.466 176.600 0.100 0.000 1.041 156 K CA 0.450 56.766 56.287 0.048 0.000 0.970 156 K CB 0.115 32.655 32.500 0.067 0.000 0.773 156 K HN 0.187 nan 8.250 nan 0.000 0.479 157 A N 0.250 123.152 122.820 0.137 0.000 2.366 157 A HA 0.343 4.660 4.320 -0.005 0.000 0.249 157 A C 1.472 179.104 177.584 0.080 0.000 1.084 157 A CA 0.267 52.389 52.037 0.143 0.000 0.794 157 A CB 0.353 19.476 19.000 0.204 0.000 1.034 157 A HN 0.282 nan 8.150 nan 0.000 0.491 158 G N -0.555 108.283 108.800 0.062 0.000 2.469 158 G HA2 0.133 4.090 3.960 -0.005 0.000 0.219 158 G HA3 0.133 4.090 3.960 -0.005 0.000 0.219 158 G C 0.756 175.685 174.900 0.049 0.000 1.150 158 G CA 1.778 46.906 45.100 0.047 0.000 0.763 158 G HN 1.317 nan 8.290 nan 0.000 0.561 159 T N -1.736 112.850 114.554 0.054 0.000 3.012 159 T HA 0.459 4.806 4.350 -0.005 0.000 0.330 159 T C -1.631 173.098 174.700 0.050 0.000 1.321 159 T CA -0.654 61.478 62.100 0.054 0.000 1.067 159 T CB 1.852 70.752 68.868 0.053 0.000 1.235 159 T HN 0.144 nan 8.240 nan 0.000 0.479 160 V N 4.998 124.936 119.914 0.040 0.000 2.417 160 V HA 0.584 4.701 4.120 -0.005 0.000 0.291 160 V C -0.757 175.323 176.094 -0.024 0.000 1.024 160 V CA -0.862 61.422 62.300 -0.026 0.000 0.861 160 V CB 1.254 33.036 31.823 -0.068 0.000 0.985 160 V HN 0.722 nan 8.190 nan 0.000 0.436 161 L N 5.634 126.809 121.223 -0.080 0.000 2.262 161 L HA 0.525 4.862 4.340 -0.005 0.000 0.288 161 L C -0.509 176.201 176.870 -0.265 0.000 1.035 161 L CA 0.029 54.827 54.840 -0.071 0.000 0.820 161 L CB 0.491 42.586 42.059 0.059 0.000 1.204 161 L HN 0.409 nan 8.230 nan 0.000 0.424 162 F N 4.061 123.916 119.950 -0.158 0.000 2.415 162 F HA 0.492 5.016 4.527 -0.005 0.000 0.348 162 F C 0.436 176.080 175.800 -0.261 0.000 1.119 162 F CA -0.288 57.600 58.000 -0.187 0.000 1.069 162 F CB 1.108 40.034 39.000 -0.124 0.000 1.124 162 F HN 0.250 nan 8.300 nan 0.000 0.472 163 I N 5.722 126.234 120.570 -0.096 0.000 2.321 163 I HA 0.399 4.566 4.170 -0.005 0.000 0.291 163 I C -0.701 175.401 176.117 -0.025 0.000 0.998 163 I CA -0.459 60.778 61.300 -0.105 0.000 1.227 163 I CB 0.997 38.893 38.000 -0.173 0.000 1.368 163 I HN 0.613 nan 8.210 nan 0.000 0.466 164 K N 4.436 124.833 120.400 -0.005 0.000 2.607 164 K HA 0.504 4.821 4.320 -0.005 0.000 0.287 164 K C -0.376 176.302 176.600 0.130 0.000 0.996 164 K CA -1.014 55.299 56.287 0.042 0.000 0.876 164 K CB 1.505 34.019 32.500 0.023 0.000 1.496 164 K HN 0.256 nan 8.250 nan 0.000 0.415 165 R N 0.257 120.810 120.500 0.088 0.000 2.090 165 R HA -0.019 4.318 4.340 -0.005 0.000 0.228 165 R C 0.994 177.310 176.300 0.027 0.000 1.110 165 R CA 1.858 58.002 56.100 0.075 0.000 0.973 165 R CB -0.063 30.246 30.300 0.015 0.000 0.869 165 R HN 0.794 nan 8.270 nan 0.000 0.440 166 S N -1.883 113.818 115.700 0.002 0.000 3.144 166 S HA 0.313 4.780 4.470 -0.005 0.000 0.325 166 S C 0.250 174.814 174.600 -0.060 0.000 1.161 166 S CA -0.894 57.209 58.200 -0.163 0.000 0.920 166 S CB 1.070 64.198 63.200 -0.120 0.000 1.340 166 S HN -0.143 nan 8.310 nan 0.000 0.681 167 M N 1.133 120.680 119.600 -0.088 0.000 2.356 167 M HA 0.436 4.913 4.480 -0.005 0.000 0.262 167 M C 0.807 177.136 176.300 0.049 0.000 1.097 167 M CA -0.244 55.042 55.300 -0.023 0.000 0.991 167 M CB -0.547 32.065 32.600 0.020 0.000 1.450 167 M HN 0.830 nan 8.290 nan 0.000 0.495 168 A N 1.335 124.175 122.820 0.034 0.000 2.475 168 A HA 0.319 4.636 4.320 -0.005 0.000 0.239 168 A C 0.968 178.620 177.584 0.114 0.000 1.087 168 A CA 0.078 52.153 52.037 0.063 0.000 0.779 168 A CB 0.133 19.159 19.000 0.042 0.000 1.036 168 A HN 0.524 nan 8.150 nan 0.000 0.506 169 S N 0.188 115.947 115.700 0.099 0.000 2.652 169 S HA 0.619 5.086 4.470 -0.005 0.000 0.267 169 S C 0.875 175.543 174.600 0.114 0.000 1.201 169 S CA -0.286 57.977 58.200 0.105 0.000 0.996 169 S CB 0.526 63.762 63.200 0.060 0.000 1.054 169 S HN 1.322 nan 8.310 nan 0.000 0.561 170 G N -0.865 108.002 108.800 0.111 0.000 2.975 170 G HA2 0.276 4.233 3.960 -0.005 0.000 0.159 170 G HA3 0.276 4.233 3.960 -0.005 0.000 0.159 170 G C 0.334 175.323 174.900 0.149 0.000 1.525 170 G CA -0.270 44.918 45.100 0.147 0.000 1.075 170 G HN 0.745 nan 8.290 nan 0.000 0.574 171 Y N 0.937 121.255 120.300 0.030 0.000 2.263 171 Y HA 0.129 4.676 4.550 -0.005 0.000 0.292 171 Y C 2.790 178.693 175.900 0.005 0.000 1.130 171 Y CA 1.720 59.823 58.100 0.004 0.000 1.179 171 Y CB -0.115 38.326 38.460 -0.031 0.000 0.998 171 Y HN 0.264 nan 8.280 nan 0.000 0.532 172 A N -0.628 122.256 122.820 0.107 0.000 2.167 172 A HA 0.259 4.576 4.320 -0.005 0.000 0.214 172 A C 1.924 179.498 177.584 -0.018 0.000 1.151 172 A CA 0.953 53.019 52.037 0.048 0.000 0.735 172 A CB -1.216 17.831 19.000 0.078 0.000 0.802 172 A HN 0.870 nan 8.150 nan 0.000 0.467 173 G N -1.235 107.553 108.800 -0.020 0.000 2.136 173 G HA2 -0.097 3.860 3.960 -0.005 0.000 0.242 173 G HA3 -0.097 3.860 3.960 -0.005 0.000 0.242 173 G C 0.343 175.242 174.900 -0.001 0.000 0.989 173 G CA 0.770 45.856 45.100 -0.022 0.000 0.682 173 G HN 1.851 nan 8.290 nan 0.000 0.522 174 V N -2.698 117.219 119.914 0.005 0.000 2.919 174 V HA 0.935 5.052 4.120 -0.005 0.000 0.316 174 V C 0.135 176.224 176.094 -0.008 0.000 1.077 174 V CA -1.008 61.292 62.300 -0.001 0.000 0.977 174 V CB 2.127 33.943 31.823 -0.012 0.000 1.039 174 V HN 0.348 nan 8.190 nan 0.000 0.441 175 E N 2.540 122.736 120.200 -0.007 0.000 2.349 175 E HA 0.306 4.653 4.350 -0.005 0.000 0.265 175 E C -0.469 176.005 176.600 -0.209 0.000 1.064 175 E CA -0.105 56.279 56.400 -0.026 0.000 0.886 175 E CB 0.886 30.644 29.700 0.097 0.000 1.036 175 E HN 0.830 nan 8.360 nan 0.000 0.413 176 N N 3.040 121.420 118.700 -0.535 0.000 2.469 176 N HA 0.045 4.782 4.740 -0.005 0.000 0.253 176 N C -0.071 174.861 175.510 -0.963 0.000 0.970 176 N CA -0.178 52.322 53.050 -0.917 0.000 0.940 176 N CB 0.871 38.281 38.487 -1.796 0.000 1.128 176 N HN 0.456 nan 8.380 nan 0.000 0.503 177 E N 2.984 122.878 120.200 -0.509 0.000 2.160 177 E HA -0.162 4.185 4.350 -0.005 0.000 0.195 177 E C 1.597 177.940 176.600 -0.428 0.000 0.991 177 E CA 0.523 56.720 56.400 -0.339 0.000 0.810 177 E CB 0.153 29.814 29.700 -0.064 0.000 0.742 177 E HN 0.638 nan 8.360 nan 0.000 0.466 178 L N 0.371 121.342 121.223 -0.420 0.000 2.189 178 L HA -0.217 4.120 4.340 -0.005 0.000 0.214 178 L C 2.166 178.918 176.870 -0.197 0.000 1.097 178 L CA 0.759 55.464 54.840 -0.225 0.000 0.764 178 L CB -0.241 41.767 42.059 -0.085 0.000 0.900 178 L HN 0.023 nan 8.230 nan 0.000 0.436 179 F N 0.169 119.762 119.950 -0.594 0.000 2.046 179 F HA -0.201 4.323 4.527 -0.005 0.000 0.297 179 F C 1.412 176.991 175.800 -0.369 0.000 1.123 179 F CA 0.570 58.200 58.000 -0.617 0.000 1.199 179 F CB -1.346 37.174 39.000 -0.799 0.000 0.972 179 F HN 0.015 nan 8.300 nan 0.000 0.474 180 F N 1.317 121.359 119.950 0.153 0.000 2.560 180 F HA 0.503 5.027 4.527 -0.005 0.000 0.338 180 F C 0.290 176.128 175.800 0.062 0.000 1.201 180 F CA -1.071 56.986 58.000 0.094 0.000 1.291 180 F CB -0.818 38.229 39.000 0.078 0.000 1.627 180 F HN -0.083 nan 8.300 nan 0.000 0.588 181 R N 0.243 120.846 120.500 0.173 0.000 2.668 181 R HA 0.371 4.708 4.340 -0.005 0.000 0.272 181 R C 0.815 177.177 176.300 0.103 0.000 1.019 181 R CA -0.700 55.480 56.100 0.133 0.000 0.894 181 R CB 0.853 31.212 30.300 0.097 0.000 1.228 181 R HN 0.229 nan 8.270 nan 0.000 0.460 182 N N 2.647 121.399 118.700 0.086 0.000 2.217 182 N HA -0.374 4.363 4.740 -0.005 0.000 0.195 182 N C 0.034 175.585 175.510 0.068 0.000 0.950 182 N CA 2.346 55.437 53.050 0.069 0.000 0.910 182 N CB -0.706 37.813 38.487 0.055 0.000 1.073 182 N HN 0.793 nan 8.380 nan 0.000 0.663 183 N N 0.012 118.753 118.700 0.069 0.000 2.273 183 N HA 0.130 4.867 4.740 -0.005 0.000 0.231 183 N C -0.594 174.964 175.510 0.080 0.000 1.134 183 N CA -0.093 52.997 53.050 0.066 0.000 0.856 183 N CB 0.676 39.196 38.487 0.056 0.000 1.068 183 N HN 0.222 nan 8.380 nan 0.000 0.510 184 T N 0.735 115.348 114.554 0.099 0.000 2.918 184 T HA 0.461 4.808 4.350 -0.005 0.000 0.286 184 T C -0.485 174.278 174.700 0.106 0.000 1.026 184 T CA -0.287 61.896 62.100 0.138 0.000 1.031 184 T CB 2.167 71.154 68.868 0.198 0.000 1.046 184 T HN -0.071 nan 8.240 nan 0.000 0.479 185 M N 3.052 122.715 119.600 0.106 0.000 2.224 185 M HA 0.404 4.881 4.480 -0.005 0.000 0.281 185 M C -1.504 174.774 176.300 -0.037 0.000 1.025 185 M CA -0.665 54.651 55.300 0.027 0.000 0.954 185 M CB 1.917 34.535 32.600 0.030 0.000 1.639 185 M HN 0.385 nan 8.290 nan 0.000 0.461 186 M N 4.634 124.109 119.600 -0.208 0.000 2.108 186 M HA 0.403 4.880 4.480 -0.005 0.000 0.354 186 M C -0.871 175.077 176.300 -0.586 0.000 1.229 186 M CA -0.778 54.209 55.300 -0.522 0.000 1.081 186 M CB 0.472 32.490 32.600 -0.970 0.000 1.606 186 M HN 0.379 nan 8.290 nan 0.000 0.467 187 L N 5.274 126.232 121.223 -0.440 0.000 2.313 187 L HA 0.389 4.726 4.340 -0.005 0.000 0.273 187 L C -0.807 175.944 176.870 -0.199 0.000 1.028 187 L CA -0.033 54.656 54.840 -0.251 0.000 0.871 187 L CB -0.080 41.919 42.059 -0.099 0.000 1.242 187 L HN 0.354 nan 8.230 nan 0.000 0.434 188 F N 2.668 122.600 119.950 -0.031 0.000 2.423 188 F HA 0.649 5.173 4.527 -0.005 0.000 0.356 188 F C 1.071 176.854 175.800 -0.028 0.000 1.170 188 F CA -0.543 57.430 58.000 -0.044 0.000 1.163 188 F CB 0.537 39.510 39.000 -0.045 0.000 1.318 188 F HN 0.499 nan 8.300 nan 0.000 0.569 189 G N 2.052 110.948 108.800 0.160 0.000 2.490 189 G HA2 0.236 4.193 3.960 -0.005 0.000 0.308 189 G HA3 0.236 4.193 3.960 -0.005 0.000 0.308 189 G C -1.849 173.082 174.900 0.052 0.000 1.286 189 G CA -0.914 44.238 45.100 0.087 0.000 0.825 189 G HN 0.238 nan 8.290 nan 0.000 0.479 190 D N -0.106 120.313 120.400 0.032 0.000 2.382 190 D HA 0.531 5.168 4.640 -0.005 0.000 0.245 190 D C 1.405 177.716 176.300 0.018 0.000 1.120 190 D CA 0.680 54.690 54.000 0.016 0.000 0.890 190 D CB 1.569 42.376 40.800 0.011 0.000 1.201 190 D HN 0.594 nan 8.370 nan 0.000 0.433 191 A N 4.327 127.151 122.820 0.006 0.000 1.930 191 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 191 A C 1.969 179.574 177.584 0.035 0.000 1.175 191 A CA 1.290 53.333 52.037 0.011 0.000 0.627 191 A CB -0.422 18.570 19.000 -0.012 0.000 0.815 191 A HN 0.676 nan 8.150 nan 0.000 0.443 192 K N -0.361 120.055 120.400 0.027 0.000 2.031 192 K HA -0.101 4.216 4.320 -0.005 0.000 0.205 192 K C 2.184 178.808 176.600 0.041 0.000 1.049 192 K CA 1.306 57.617 56.287 0.039 0.000 0.939 192 K CB -0.167 32.352 32.500 0.032 0.000 0.717 192 K HN 0.309 nan 8.250 nan 0.000 0.438 193 K N 0.251 120.670 120.400 0.031 0.000 2.002 193 K HA -0.120 4.197 4.320 -0.005 0.000 0.209 193 K C 2.198 178.819 176.600 0.035 0.000 1.048 193 K CA 1.212 57.516 56.287 0.029 0.000 0.930 193 K CB -0.074 32.440 32.500 0.023 0.000 0.714 193 K HN 0.180 nan 8.250 nan 0.000 0.438 194 M N 0.747 120.373 119.600 0.042 0.000 2.117 194 M HA -0.138 4.339 4.480 -0.005 0.000 0.262 194 M C 1.982 178.326 176.300 0.074 0.000 1.065 194 M CA 1.723 57.054 55.300 0.053 0.000 1.114 194 M CB -0.905 31.727 32.600 0.054 0.000 1.361 194 M HN 0.139 nan 8.290 nan 0.000 0.408 195 T N -0.166 114.445 114.554 0.095 0.000 2.737 195 T HA -0.132 4.215 4.350 -0.005 0.000 0.265 195 T C 1.678 176.410 174.700 0.053 0.000 1.038 195 T CA 1.327 63.496 62.100 0.116 0.000 1.144 195 T CB -0.189 68.765 68.868 0.143 0.000 0.866 195 T HN 0.447 nan 8.240 nan 0.000 0.434 196 E N 1.075 121.301 120.200 0.043 0.000 2.070 196 E HA -0.233 4.114 4.350 -0.005 0.000 0.197 196 E C 2.473 179.077 176.600 0.007 0.000 1.004 196 E CA 1.349 57.763 56.400 0.023 0.000 0.805 196 E CB -0.155 29.559 29.700 0.023 0.000 0.744 196 E HN 0.535 nan 8.360 nan 0.000 0.451 197 Q N 0.017 119.823 119.800 0.010 0.000 2.170 197 Q HA -0.132 4.205 4.340 -0.005 0.000 0.203 197 Q C 2.154 178.140 176.000 -0.024 0.000 0.976 197 Q CA 1.005 56.805 55.803 -0.005 0.000 0.858 197 Q CB 0.002 28.741 28.738 0.003 0.000 0.907 197 Q HN 0.340 nan 8.270 nan 0.000 0.433 198 I N -0.572 119.988 120.570 -0.017 0.000 2.315 198 I HA -0.220 3.947 4.170 -0.005 0.000 0.248 198 I C 1.965 178.038 176.117 -0.074 0.000 1.117 198 I CA 0.609 61.879 61.300 -0.050 0.000 1.404 198 I CB -0.085 37.898 38.000 -0.028 0.000 1.071 198 I HN 0.026 nan 8.210 nan 0.000 0.419 199 V N 0.240 120.122 119.914 -0.053 0.000 2.490 199 V HA -0.285 3.832 4.120 -0.005 0.000 0.250 199 V C 2.427 178.491 176.094 -0.050 0.000 1.061 199 V CA 1.680 63.948 62.300 -0.054 0.000 1.064 199 V CB -0.634 31.171 31.823 -0.031 0.000 0.670 199 V HN 0.471 nan 8.190 nan 0.000 0.461 200 Q N -0.262 119.512 119.800 -0.043 0.000 2.020 200 Q HA -0.162 4.175 4.340 -0.005 0.000 0.202 200 Q C 2.295 178.260 176.000 -0.058 0.000 0.982 200 Q CA 1.834 57.613 55.803 -0.041 0.000 0.838 200 Q CB -0.307 28.412 28.738 -0.032 0.000 0.899 200 Q HN 0.651 nan 8.270 nan 0.000 0.423 201 A N -0.092 122.677 122.820 -0.085 0.000 2.209 201 A HA -0.068 4.249 4.320 -0.005 0.000 0.212 201 A C 1.748 179.250 177.584 -0.137 0.000 1.158 201 A CA 0.737 52.697 52.037 -0.127 0.000 0.742 201 A CB -0.252 18.634 19.000 -0.190 0.000 0.790 201 A HN 0.325 nan 8.150 nan 0.000 0.472 202 M N -1.628 117.910 119.600 -0.104 0.000 2.476 202 M HA 0.059 4.536 4.480 -0.005 0.000 0.262 202 M C 0.334 176.603 176.300 -0.052 0.000 1.111 202 M CA 0.129 55.378 55.300 -0.086 0.000 1.127 202 M CB -0.130 32.418 32.600 -0.086 0.000 1.376 202 M HN 0.538 nan 8.290 nan 0.000 0.465 203 N N 0.000 118.673 118.700 -0.044 0.000 1.763 203 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 203 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 203 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667