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 1u28_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 0.000 174.515 174.600 -0.142 0.000 1.055 30 S CA 0.000 58.118 58.200 -0.136 0.000 1.107 30 S CB 0.000 63.077 63.200 -0.205 0.000 0.593 31 V N 0.759 120.619 119.914 -0.090 0.000 2.966 31 V HA 0.776 4.894 4.120 -0.003 0.000 0.317 31 V C -0.103 176.063 176.094 0.120 0.000 1.070 31 V CA -0.887 61.437 62.300 0.041 0.000 1.008 31 V CB 1.400 33.315 31.823 0.153 0.000 1.070 31 V HN 0.478 nan 8.190 nan 0.000 0.457 32 K N 2.045 122.555 120.400 0.183 0.000 2.205 32 K HA 0.728 5.046 4.320 -0.003 0.000 0.279 32 K C 0.168 176.876 176.600 0.179 0.000 1.027 32 K CA 0.270 56.646 56.287 0.149 0.000 0.932 32 K CB 1.267 33.843 32.500 0.126 0.000 1.032 32 K HN 1.114 nan 8.250 nan 0.000 0.466 33 A N 2.821 125.746 122.820 0.175 0.000 3.516 33 A HA 0.885 5.203 4.320 -0.003 0.000 0.164 33 A C 0.226 177.836 177.584 0.043 0.000 1.887 33 A CA -0.112 52.087 52.037 0.269 0.000 0.978 33 A CB -0.039 19.142 19.000 0.302 0.000 1.863 33 A HN 0.981 nan 8.150 nan 0.000 0.697 34 G N -2.458 106.371 108.800 0.048 0.000 2.316 34 G HA2 0.558 4.516 3.960 -0.003 0.000 0.468 34 G HA3 0.558 4.516 3.960 -0.003 0.000 0.468 34 G C -0.572 174.299 174.900 -0.048 0.000 1.523 34 G CA 0.173 45.252 45.100 -0.035 0.000 0.972 34 G HN 1.942 nan 8.290 nan 0.000 0.667 35 S N -0.254 115.436 115.700 -0.017 0.000 2.740 35 S HA 0.876 5.344 4.470 -0.003 0.000 0.300 35 S C 1.657 176.252 174.600 -0.008 0.000 1.147 35 S CA 0.352 58.557 58.200 0.008 0.000 0.871 35 S CB 1.521 64.747 63.200 0.044 0.000 1.173 35 S HN 2.390 nan 8.310 nan 0.000 0.510 36 A N 0.406 123.233 122.820 0.011 0.000 1.927 36 A HA -0.042 4.276 4.320 -0.003 0.000 0.220 36 A C 0.825 178.417 177.584 0.014 0.000 1.185 36 A CA 1.620 53.667 52.037 0.016 0.000 0.639 36 A CB -1.299 17.718 19.000 0.030 0.000 0.820 36 A HN 0.844 nan 8.150 nan 0.000 0.451 37 E N 0.106 120.320 120.200 0.023 0.000 2.465 37 E HA 0.241 4.588 4.350 -0.003 0.000 0.260 37 E C 0.790 177.403 176.600 0.022 0.000 0.980 37 E CA 1.072 57.493 56.400 0.036 0.000 0.927 37 E CB 0.226 29.957 29.700 0.052 0.000 0.934 37 E HN 0.515 nan 8.360 nan 0.000 0.459 38 D N 1.932 122.350 120.400 0.029 0.000 2.876 38 D HA -0.274 4.364 4.640 -0.003 0.000 0.196 38 D C 0.560 176.621 176.300 -0.399 0.000 1.014 38 D CA 1.234 55.216 54.000 -0.030 0.000 1.012 38 D CB -1.313 39.583 40.800 0.160 0.000 1.080 38 D HN 0.415 nan 8.370 nan 0.000 0.438 39 A N 0.551 123.240 122.820 -0.219 0.000 2.119 39 A HA 0.539 4.857 4.320 -0.003 0.000 0.216 39 A C 2.633 180.075 177.584 -0.237 0.000 1.152 39 A CA 2.065 53.968 52.037 -0.222 0.000 0.708 39 A CB -0.410 18.560 19.000 -0.051 0.000 0.805 39 A HN 0.899 nan 8.150 nan 0.000 0.460 40 A N 0.070 122.785 122.820 -0.175 0.000 1.897 40 A HA 0.097 4.415 4.320 -0.003 0.000 0.215 40 A C 1.904 179.446 177.584 -0.070 0.000 1.181 40 A CA 1.476 53.454 52.037 -0.098 0.000 0.620 40 A CB -0.722 18.271 19.000 -0.010 0.000 0.821 40 A HN 0.978 nan 8.150 nan 0.000 0.443 41 F N -0.359 119.581 119.950 -0.017 0.000 2.293 41 F HA 0.122 4.646 4.527 -0.004 0.000 0.297 41 F C 1.645 177.434 175.800 -0.017 0.000 1.089 41 F CA 0.433 58.423 58.000 -0.017 0.000 1.377 41 F CB -0.751 38.244 39.000 -0.009 0.000 1.051 41 F HN 0.105 nan 8.300 nan 0.000 0.511 42 I N 0.638 120.813 120.570 -0.657 0.000 2.151 42 I HA -0.346 3.822 4.170 -0.003 0.000 0.243 42 I C 2.479 178.529 176.117 -0.112 0.000 1.080 42 I CA 2.069 63.162 61.300 -0.345 0.000 1.339 42 I CB -0.433 37.316 38.000 -0.418 0.000 1.039 42 I HN 0.235 nan 8.210 nan 0.000 0.409 43 M N -0.431 119.086 119.600 -0.138 0.000 2.236 43 M HA -0.154 4.324 4.480 -0.003 0.000 0.266 43 M C 2.313 178.577 176.300 -0.060 0.000 1.070 43 M CA 1.356 56.590 55.300 -0.110 0.000 1.137 43 M CB -0.259 32.227 32.600 -0.190 0.000 1.378 43 M HN 0.021 nan 8.290 nan 0.000 0.426 44 K N 0.798 121.184 120.400 -0.023 0.000 2.147 44 K HA -0.093 4.225 4.320 -0.003 0.000 0.205 44 K C 1.289 177.916 176.600 0.043 0.000 1.049 44 K CA 1.401 57.697 56.287 0.016 0.000 0.936 44 K CB 0.031 32.564 32.500 0.056 0.000 0.722 44 K HN 0.421 nan 8.250 nan 0.000 0.446 45 N N -0.196 118.556 118.700 0.087 0.000 2.376 45 N HA 0.020 4.758 4.740 -0.003 0.000 0.177 45 N C 0.084 175.621 175.510 0.046 0.000 1.024 45 N CA 0.023 53.125 53.050 0.087 0.000 0.893 45 N CB 0.160 38.743 38.487 0.161 0.000 0.980 45 N HN 0.120 nan 8.380 nan 0.000 0.439 46 A N 0.301 123.136 122.820 0.025 0.000 2.406 46 A HA 0.229 4.547 4.320 -0.003 0.000 0.243 46 A C 1.059 178.639 177.584 -0.005 0.000 1.082 46 A CA -0.134 51.907 52.037 0.006 0.000 0.786 46 A CB 0.461 19.454 19.000 -0.011 0.000 1.029 46 A HN 0.109 nan 8.150 nan 0.000 0.495 47 S N -0.228 115.468 115.700 -0.008 0.000 2.439 47 S HA 0.110 4.578 4.470 -0.003 0.000 0.224 47 S C 0.709 175.293 174.600 -0.027 0.000 1.029 47 S CA 0.904 59.096 58.200 -0.014 0.000 0.946 47 S CB -0.007 63.186 63.200 -0.011 0.000 0.797 47 S HN 0.619 nan 8.310 nan 0.000 0.504 48 K N 1.071 121.453 120.400 -0.031 0.000 2.513 48 K HA 0.571 4.889 4.320 -0.003 0.000 0.251 48 K C -1.892 174.678 176.600 -0.049 0.000 0.939 48 K CA -0.323 55.937 56.287 -0.046 0.000 0.793 48 K CB 2.500 34.970 32.500 -0.050 0.000 1.241 48 K HN -0.113 nan 8.250 nan 0.000 0.431 49 V N 4.490 124.361 119.914 -0.070 0.000 2.638 49 V HA 0.506 4.624 4.120 -0.003 0.000 0.306 49 V C -0.564 175.479 176.094 -0.086 0.000 1.052 49 V CA -0.858 61.400 62.300 -0.070 0.000 0.885 49 V CB 1.869 33.623 31.823 -0.115 0.000 0.999 49 V HN 0.645 nan 8.190 nan 0.000 0.424 50 I N 5.122 125.674 120.570 -0.029 0.000 2.355 50 I HA 0.466 4.634 4.170 -0.003 0.000 0.288 50 I C -0.355 175.795 176.117 0.056 0.000 0.999 50 I CA -0.358 60.926 61.300 -0.027 0.000 1.163 50 I CB 1.585 39.548 38.000 -0.061 0.000 1.316 50 I HN 0.440 nan 8.210 nan 0.000 0.454 51 I N 6.764 127.313 120.570 -0.034 0.000 2.395 51 I HA 0.213 4.381 4.170 -0.003 0.000 0.289 51 I C -0.294 175.910 176.117 0.145 0.000 1.023 51 I CA -0.464 60.876 61.300 0.067 0.000 1.350 51 I CB 1.331 39.261 38.000 -0.117 0.000 1.409 51 I HN 0.237 nan 8.210 nan 0.000 0.507 52 V N 8.335 128.326 119.914 0.129 0.000 2.327 52 V HA 0.280 4.398 4.120 -0.003 0.000 0.272 52 V C -2.215 173.921 176.094 0.070 0.000 1.019 52 V CA -1.429 60.943 62.300 0.120 0.000 0.814 52 V CB 0.994 32.857 31.823 0.066 0.000 1.040 52 V HN 0.584 nan 8.190 nan 0.000 0.440 53 P HA 0.586 nan 4.420 nan 0.000 0.281 53 P C -0.002 177.336 177.300 0.063 0.000 1.249 53 P CA 0.146 63.297 63.100 0.084 0.000 0.810 53 P CB 2.569 34.344 31.700 0.124 0.000 1.008 54 G N -0.019 108.801 108.800 0.032 0.000 2.975 54 G HA2 0.190 4.148 3.960 -0.003 0.000 0.291 54 G HA3 0.190 4.148 3.960 -0.003 0.000 0.291 54 G C -0.318 174.596 174.900 0.023 0.000 1.334 54 G CA -0.435 44.691 45.100 0.044 0.000 0.843 54 G HN 0.338 nan 8.290 nan 0.000 0.548 55 Y N 0.907 121.147 120.300 -0.099 0.000 2.102 55 Y HA -0.149 4.399 4.550 -0.003 0.000 0.280 55 Y C 2.670 178.515 175.900 -0.091 0.000 1.178 55 Y CA 2.936 60.948 58.100 -0.147 0.000 1.146 55 Y CB -0.607 37.811 38.460 -0.070 0.000 0.968 55 Y HN 0.473 nan 8.280 nan 0.000 0.504 56 G N 0.115 108.852 108.800 -0.106 0.000 2.475 56 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.220 56 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.220 56 G C 1.760 176.553 174.900 -0.177 0.000 1.125 56 G CA 1.034 46.027 45.100 -0.178 0.000 0.755 56 G HN 0.447 nan 8.290 nan 0.000 0.565 57 M N 0.988 120.515 119.600 -0.122 0.000 2.159 57 M HA -0.037 4.441 4.480 -0.003 0.000 0.263 57 M C 2.764 178.990 176.300 -0.123 0.000 1.063 57 M CA 1.750 56.996 55.300 -0.091 0.000 1.110 57 M CB -0.479 32.093 32.600 -0.046 0.000 1.374 57 M HN 0.321 nan 8.290 nan 0.000 0.411 58 A N -0.618 122.083 122.820 -0.198 0.000 1.897 58 A HA -0.077 4.241 4.320 -0.003 0.000 0.215 58 A C 2.118 179.590 177.584 -0.186 0.000 1.181 58 A CA 1.537 53.467 52.037 -0.178 0.000 0.620 58 A CB -0.957 17.872 19.000 -0.285 0.000 0.821 58 A HN 0.368 nan 8.150 nan 0.000 0.443 59 V N -0.017 119.681 119.914 -0.360 0.000 2.287 59 V HA -0.274 3.843 4.120 -0.003 0.000 0.248 59 V C 2.928 178.944 176.094 -0.130 0.000 1.053 59 V CA 2.106 64.233 62.300 -0.288 0.000 1.027 59 V CB -1.182 30.404 31.823 -0.394 0.000 0.646 59 V HN 0.589 nan 8.190 nan 0.000 0.447 60 A N -1.578 121.175 122.820 -0.111 0.000 2.167 60 A HA -0.050 4.268 4.320 -0.003 0.000 0.214 60 A C 1.099 178.672 177.584 -0.019 0.000 1.151 60 A CA 0.334 52.341 52.037 -0.049 0.000 0.735 60 A CB -0.232 18.744 19.000 -0.039 0.000 0.802 60 A HN 0.611 nan 8.150 nan 0.000 0.467 61 Q N -2.321 117.462 119.800 -0.028 0.000 2.452 61 Q HA -0.252 4.086 4.340 -0.003 0.000 0.318 61 Q C 0.628 176.633 176.000 0.008 0.000 1.386 61 Q CA 0.795 56.596 55.803 -0.003 0.000 0.872 61 Q CB -2.298 26.466 28.738 0.042 0.000 1.151 61 Q HN 0.874 nan 8.270 nan 0.000 0.417 62 A N 0.027 122.838 122.820 -0.016 0.000 2.370 62 A HA 0.112 4.430 4.320 -0.003 0.000 0.238 62 A C 1.575 179.158 177.584 -0.003 0.000 1.289 62 A CA 0.277 52.321 52.037 0.011 0.000 0.885 62 A CB 0.281 19.290 19.000 0.015 0.000 0.961 62 A HN 0.438 nan 8.150 nan 0.000 0.499 63 Q N -0.994 118.742 119.800 -0.107 0.000 2.302 63 Q HA 0.027 4.365 4.340 -0.003 0.000 0.202 63 Q C 1.446 177.336 176.000 -0.183 0.000 0.936 63 Q CA 1.114 56.818 55.803 -0.166 0.000 0.886 63 Q CB -0.227 28.346 28.738 -0.275 0.000 0.986 63 Q HN 0.730 nan 8.270 nan 0.000 0.487 64 H N 0.476 119.563 119.070 0.028 0.000 2.395 64 H HA 0.155 4.710 4.556 -0.001 0.000 0.299 64 H C 1.911 177.258 175.328 0.032 0.000 1.070 64 H CA 1.348 57.409 56.048 0.021 0.000 1.356 64 H CB -0.079 29.691 29.762 0.012 0.000 1.401 64 H HN 0.370 nan 8.280 nan 0.000 0.524 65 A N 1.259 124.165 122.820 0.144 0.000 1.968 65 A HA -0.081 4.237 4.320 -0.003 0.000 0.217 65 A C 2.483 180.121 177.584 0.091 0.000 1.169 65 A CA 0.811 52.910 52.037 0.102 0.000 0.638 65 A CB -0.581 18.474 19.000 0.092 0.000 0.812 65 A HN 0.237 nan 8.150 nan 0.000 0.446 66 L N -0.203 121.081 121.223 0.102 0.000 2.017 66 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 66 L C 2.474 179.424 176.870 0.134 0.000 1.073 66 L CA 2.068 56.992 54.840 0.140 0.000 0.745 66 L CB -0.557 41.611 42.059 0.182 0.000 0.894 66 L HN 0.382 nan 8.230 nan 0.000 0.432 67 R N 0.379 120.952 120.500 0.122 0.000 2.096 67 R HA -0.203 4.134 4.340 -0.003 0.000 0.235 67 R C 2.078 178.427 176.300 0.082 0.000 1.127 67 R CA 1.894 58.068 56.100 0.122 0.000 0.968 67 R CB -0.294 30.046 30.300 0.066 0.000 0.861 67 R HN 0.790 nan 8.270 nan 0.000 0.440 68 E N -0.526 119.713 120.200 0.064 0.000 2.152 68 E HA -0.164 4.183 4.350 -0.003 0.000 0.192 68 E C 2.063 178.671 176.600 0.013 0.000 0.983 68 E CA 0.872 57.296 56.400 0.039 0.000 0.818 68 E CB -0.469 29.255 29.700 0.041 0.000 0.758 68 E HN 0.224 nan 8.360 nan 0.000 0.467 69 M N 0.575 120.177 119.600 0.002 0.000 2.374 69 M HA -0.023 4.454 4.480 -0.003 0.000 0.264 69 M C 2.041 178.285 176.300 -0.093 0.000 1.067 69 M CA 1.467 56.731 55.300 -0.060 0.000 1.103 69 M CB -0.036 32.504 32.600 -0.101 0.000 1.402 69 M HN 0.376 nan 8.290 nan 0.000 0.444 70 A N 0.469 123.264 122.820 -0.041 0.000 1.943 70 A HA -0.107 4.211 4.320 -0.003 0.000 0.213 70 A C 1.383 178.953 177.584 -0.023 0.000 1.181 70 A CA 1.504 53.511 52.037 -0.049 0.000 0.653 70 A CB -0.436 18.594 19.000 0.050 0.000 0.833 70 A HN 0.658 nan 8.150 nan 0.000 0.451 71 D N -0.011 120.392 120.400 0.005 0.000 2.354 71 D HA -0.035 4.603 4.640 -0.003 0.000 0.209 71 D C 1.574 177.872 176.300 -0.004 0.000 1.015 71 D CA 1.075 55.080 54.000 0.009 0.000 0.867 71 D CB -0.899 39.914 40.800 0.023 0.000 0.933 71 D HN 0.394 nan 8.370 nan 0.000 0.520 72 V N -1.325 118.581 119.914 -0.013 0.000 2.490 72 V HA -0.163 3.955 4.120 -0.003 0.000 0.250 72 V C 2.112 178.190 176.094 -0.026 0.000 1.061 72 V CA 0.862 63.151 62.300 -0.017 0.000 1.064 72 V CB -0.802 31.009 31.823 -0.020 0.000 0.670 72 V HN 0.050 nan 8.190 nan 0.000 0.461 73 L N 0.316 121.513 121.223 -0.042 0.000 2.056 73 L HA -0.010 4.328 4.340 -0.003 0.000 0.207 73 L C 2.675 179.526 176.870 -0.032 0.000 1.078 73 L CA 1.842 56.652 54.840 -0.049 0.000 0.749 73 L CB -0.946 41.062 42.059 -0.085 0.000 0.901 73 L HN 0.299 nan 8.230 nan 0.000 0.433 74 K N -0.572 119.815 120.400 -0.022 0.000 2.211 74 K HA -0.190 4.128 4.320 -0.003 0.000 0.203 74 K C 2.032 178.629 176.600 -0.005 0.000 1.050 74 K CA 0.887 57.169 56.287 -0.009 0.000 0.945 74 K CB -0.098 32.404 32.500 0.003 0.000 0.732 74 K HN 0.180 nan 8.250 nan 0.000 0.451 75 K N 1.163 121.560 120.400 -0.006 0.000 2.283 75 K HA -0.112 4.206 4.320 -0.003 0.000 0.202 75 K C 1.308 177.905 176.600 -0.005 0.000 1.048 75 K CA 0.972 57.257 56.287 -0.004 0.000 0.948 75 K CB 0.318 32.816 32.500 -0.003 0.000 0.742 75 K HN 0.042 nan 8.250 nan 0.000 0.458 76 E N -0.843 119.352 120.200 -0.009 0.000 2.442 76 E HA 0.010 4.358 4.350 -0.003 0.000 0.195 76 E C 1.064 177.660 176.600 -0.007 0.000 1.030 76 E CA 0.848 57.243 56.400 -0.007 0.000 0.869 76 E CB 0.853 30.547 29.700 -0.009 0.000 0.857 76 E HN 0.568 nan 8.360 nan 0.000 0.505 77 G N 0.859 109.655 108.800 -0.008 0.000 2.195 77 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.224 77 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.224 77 G C 0.502 175.395 174.900 -0.011 0.000 0.990 77 G CA 0.249 45.345 45.100 -0.007 0.000 0.639 77 G HN 0.149 nan 8.290 nan 0.000 0.514 78 V N 1.462 121.366 119.914 -0.018 0.000 2.843 78 V HA 0.324 4.442 4.120 -0.003 0.000 0.305 78 V C 0.686 176.762 176.094 -0.029 0.000 1.065 78 V CA 0.184 62.468 62.300 -0.027 0.000 1.116 78 V CB 1.309 33.108 31.823 -0.040 0.000 0.968 78 V HN 0.413 nan 8.190 nan 0.000 0.487 79 E N 2.977 123.157 120.200 -0.033 0.000 2.130 79 E HA 0.456 4.804 4.350 -0.003 0.000 0.284 79 E C -1.045 175.526 176.600 -0.050 0.000 1.018 79 E CA -0.401 55.982 56.400 -0.029 0.000 0.817 79 E CB 1.631 31.314 29.700 -0.029 0.000 1.078 79 E HN 0.445 nan 8.360 nan 0.000 0.396 80 V N 2.317 122.204 119.914 -0.044 0.000 2.630 80 V HA 0.508 4.626 4.120 -0.003 0.000 0.305 80 V C 0.057 176.118 176.094 -0.055 0.000 1.046 80 V CA -0.563 61.679 62.300 -0.096 0.000 0.934 80 V CB 1.918 33.663 31.823 -0.130 0.000 1.003 80 V HN 0.599 nan 8.190 nan 0.000 0.451 81 S N 1.400 117.019 115.700 -0.135 0.000 2.579 81 S HA 0.764 5.232 4.470 -0.003 0.000 0.272 81 S C -1.858 172.654 174.600 -0.146 0.000 1.141 81 S CA -0.501 57.709 58.200 0.016 0.000 0.843 81 S CB 1.658 64.896 63.200 0.063 0.000 1.122 81 S HN 0.524 nan 8.310 nan 0.000 0.468 82 Y N 0.812 121.216 120.300 0.173 0.000 2.341 82 Y HA 0.677 5.225 4.550 -0.004 0.000 0.338 82 Y C 0.171 176.178 175.900 0.179 0.000 0.965 82 Y CA -0.922 57.265 58.100 0.145 0.000 1.108 82 Y CB 1.487 40.009 38.460 0.103 0.000 1.180 82 Y HN 0.718 nan 8.280 nan 0.000 0.458 83 A N 4.858 127.852 122.820 0.290 0.000 2.258 83 A HA 0.723 5.041 4.320 -0.003 0.000 0.316 83 A C -0.953 176.782 177.584 0.251 0.000 1.279 83 A CA -0.582 51.610 52.037 0.258 0.000 0.876 83 A CB 0.057 19.222 19.000 0.275 0.000 1.170 83 A HN 0.580 nan 8.150 nan 0.000 0.520 84 I N 3.865 124.562 120.570 0.212 0.000 2.328 84 I HA 0.199 4.367 4.170 -0.003 0.000 0.287 84 I C 0.453 176.669 176.117 0.165 0.000 1.012 84 I CA -0.262 61.144 61.300 0.176 0.000 1.195 84 I CB 0.569 38.644 38.000 0.125 0.000 1.350 84 I HN 0.688 nan 8.210 nan 0.000 0.464 85 H N 8.500 127.628 119.070 0.098 0.000 2.732 85 H HA 0.144 4.697 4.556 -0.004 0.000 0.351 85 H C -1.563 173.797 175.328 0.053 0.000 1.090 85 H CA -0.969 55.123 56.048 0.074 0.000 1.431 85 H CB 1.767 31.567 29.762 0.064 0.000 1.447 85 H HN 0.281 nan 8.280 nan 0.000 0.582 86 P HA -0.169 nan 4.420 nan 0.000 0.218 86 P C 0.719 178.085 177.300 0.110 0.000 1.146 86 P CA 1.396 64.478 63.100 -0.031 0.000 0.813 86 P CB 0.163 31.782 31.700 -0.135 0.000 0.778 87 V N -5.842 114.259 119.914 0.311 0.000 2.838 87 V HA 0.668 4.786 4.120 -0.003 0.000 0.363 87 V C 0.366 176.529 176.094 0.114 0.000 1.324 87 V CA -0.996 61.411 62.300 0.177 0.000 1.220 87 V CB -0.466 31.429 31.823 0.120 0.000 1.328 87 V HN -0.046 nan 8.190 nan 0.000 0.595 88 A N 0.754 123.663 122.820 0.148 0.000 2.407 88 A HA 0.751 5.069 4.320 -0.003 0.000 0.248 88 A C 1.303 178.920 177.584 0.056 0.000 1.082 88 A CA 0.962 53.048 52.037 0.081 0.000 0.785 88 A CB -0.210 18.858 19.000 0.115 0.000 1.020 88 A HN 2.268 nan 8.150 nan 0.000 0.489 89 G N 1.211 110.019 108.800 0.013 0.000 2.525 89 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.248 89 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.248 89 G C 0.362 175.243 174.900 -0.032 0.000 1.238 89 G CA 0.274 45.354 45.100 -0.034 0.000 0.926 89 G HN 0.912 nan 8.290 nan 0.000 0.574 90 R N -0.130 120.508 120.500 0.230 0.000 2.549 90 R HA 0.308 4.646 4.340 -0.003 0.000 0.344 90 R C 0.784 177.119 176.300 0.058 0.000 0.979 90 R CA 1.205 57.310 56.100 0.009 0.000 1.140 90 R CB 0.081 30.331 30.300 -0.083 0.000 1.377 90 R HN 0.841 nan 8.270 nan 0.000 0.541 91 M N -1.553 118.133 119.600 0.143 0.000 2.569 91 M HA 0.598 5.076 4.480 -0.003 0.000 0.279 91 M C -2.876 173.452 176.300 0.047 0.000 1.253 91 M CA -2.211 53.101 55.300 0.019 0.000 0.867 91 M CB 2.150 34.700 32.600 -0.082 0.000 1.727 91 M HN -0.341 nan 8.290 nan 0.000 0.467 92 P HA 0.235 nan 4.420 nan 0.000 0.263 92 P C 0.797 178.115 177.300 0.030 0.000 1.195 92 P CA 1.311 64.425 63.100 0.023 0.000 0.762 92 P CB 0.429 32.131 31.700 0.003 0.000 0.799 93 G N 1.802 110.635 108.800 0.055 0.000 2.143 93 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.248 93 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.248 93 G C 0.957 175.921 174.900 0.106 0.000 0.991 93 G CA 0.614 45.750 45.100 0.061 0.000 0.689 93 G HN 0.706 nan 8.290 nan 0.000 0.522 94 H N -0.764 118.327 119.070 0.034 0.000 2.319 94 H HA -0.043 4.510 4.556 -0.004 0.000 0.299 94 H C 2.783 178.137 175.328 0.043 0.000 1.092 94 H CA 1.781 57.856 56.048 0.047 0.000 1.302 94 H CB 0.068 29.872 29.762 0.069 0.000 1.373 94 H HN 0.413 nan 8.280 nan 0.000 0.497 95 M N 0.274 119.994 119.600 0.200 0.000 2.200 95 M HA -0.108 4.370 4.480 -0.003 0.000 0.265 95 M C 1.761 178.102 176.300 0.068 0.000 1.066 95 M CA 1.220 56.581 55.300 0.102 0.000 1.127 95 M CB -1.098 31.550 32.600 0.080 0.000 1.379 95 M HN 0.362 nan 8.290 nan 0.000 0.420 96 N N 0.258 119.003 118.700 0.075 0.000 2.069 96 N HA -0.148 4.590 4.740 -0.003 0.000 0.191 96 N C 1.805 177.343 175.510 0.046 0.000 1.031 96 N CA 1.340 54.425 53.050 0.060 0.000 0.852 96 N CB -0.269 38.262 38.487 0.074 0.000 1.018 96 N HN 0.129 nan 8.380 nan 0.000 0.423 97 V N 1.020 120.966 119.914 0.054 0.000 2.427 97 V HA -0.125 3.993 4.120 -0.003 0.000 0.248 97 V C 1.713 177.814 176.094 0.011 0.000 1.051 97 V CA 1.456 63.776 62.300 0.033 0.000 1.048 97 V CB -0.290 31.549 31.823 0.027 0.000 0.666 97 V HN 0.283 nan 8.190 nan 0.000 0.456 98 L N -0.935 120.302 121.223 0.023 0.000 2.072 98 L HA -0.093 4.245 4.340 -0.003 0.000 0.205 98 L C 2.435 179.246 176.870 -0.098 0.000 1.079 98 L CA 1.350 56.175 54.840 -0.026 0.000 0.752 98 L CB -0.510 41.551 42.059 0.003 0.000 0.906 98 L HN 0.291 nan 8.230 nan 0.000 0.436 99 L N -0.086 121.081 121.223 -0.094 0.000 2.046 99 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 99 L C 2.904 179.672 176.870 -0.170 0.000 1.077 99 L CA 1.177 55.917 54.840 -0.167 0.000 0.747 99 L CB -0.765 41.163 42.059 -0.218 0.000 0.896 99 L HN 0.247 nan 8.230 nan 0.000 0.432 100 A N -0.358 122.386 122.820 -0.127 0.000 1.972 100 A HA -0.257 4.061 4.320 -0.003 0.000 0.219 100 A C 2.293 179.816 177.584 -0.101 0.000 1.169 100 A CA 1.841 53.788 52.037 -0.150 0.000 0.635 100 A CB -0.485 18.454 19.000 -0.102 0.000 0.810 100 A HN 0.494 nan 8.150 nan 0.000 0.446 101 E N -0.165 120.000 120.200 -0.058 0.000 2.106 101 E HA -0.053 4.295 4.350 -0.003 0.000 0.192 101 E C 1.722 178.359 176.600 0.062 0.000 0.984 101 E CA 0.807 57.212 56.400 0.009 0.000 0.806 101 E CB -0.167 29.553 29.700 0.032 0.000 0.750 101 E HN 0.525 nan 8.360 nan 0.000 0.458 102 A N 0.748 123.539 122.820 -0.048 0.000 2.259 102 A HA 0.012 4.330 4.320 -0.003 0.000 0.208 102 A C 0.542 178.125 177.584 -0.001 0.000 1.201 102 A CA 0.125 52.173 52.037 0.019 0.000 0.824 102 A CB -0.189 18.718 19.000 -0.155 0.000 0.838 102 A HN 0.409 nan 8.150 nan 0.000 0.485 103 N N -0.658 118.009 118.700 -0.055 0.000 2.758 103 N HA -0.138 4.600 4.740 -0.003 0.000 0.248 103 N C 0.111 175.549 175.510 -0.120 0.000 1.076 103 N CA 0.956 53.952 53.050 -0.091 0.000 0.696 103 N CB -1.575 36.885 38.487 -0.044 0.000 0.979 103 N HN 0.831 nan 8.380 nan 0.000 0.550 104 V N -0.373 119.433 119.914 -0.181 0.000 2.555 104 V HA 0.509 4.626 4.120 -0.003 0.000 0.286 104 V C -1.792 174.162 176.094 -0.233 0.000 1.044 104 V CA -1.139 61.031 62.300 -0.216 0.000 1.026 104 V CB 0.936 32.492 31.823 -0.445 0.000 0.981 104 V HN -0.020 nan 8.190 nan 0.000 0.480 105 P HA 0.195 nan 4.420 nan 0.000 0.269 105 P C -0.110 177.127 177.300 -0.105 0.000 1.209 105 P CA 0.046 63.068 63.100 -0.130 0.000 0.776 105 P CB 0.234 31.911 31.700 -0.037 0.000 0.876 106 Y N 1.695 121.928 120.300 -0.111 0.000 2.274 106 Y HA -0.201 4.348 4.550 -0.002 0.000 0.290 106 Y C 1.841 177.618 175.900 -0.205 0.000 1.145 106 Y CA 1.905 59.915 58.100 -0.150 0.000 1.203 106 Y CB -1.301 37.088 38.460 -0.119 0.000 0.984 106 Y HN 0.463 nan 8.280 nan 0.000 0.533 107 D N -0.809 119.596 120.400 0.007 0.000 2.378 107 D HA -0.136 4.502 4.640 -0.003 0.000 0.222 107 D C 0.956 177.169 176.300 -0.145 0.000 0.980 107 D CA 1.096 55.049 54.000 -0.078 0.000 0.907 107 D CB -0.466 40.338 40.800 0.007 0.000 0.899 107 D HN 0.434 nan 8.370 nan 0.000 0.527 108 E N -0.194 119.955 120.200 -0.084 0.000 2.498 108 E HA 0.144 4.492 4.350 -0.003 0.000 0.203 108 E C -0.354 176.266 176.600 0.033 0.000 1.013 108 E CA -0.112 56.338 56.400 0.084 0.000 0.927 108 E CB 1.205 31.069 29.700 0.272 0.000 1.012 108 E HN 0.145 nan 8.360 nan 0.000 0.482 109 V N 1.724 121.457 119.914 -0.301 0.000 2.398 109 V HA 0.355 4.473 4.120 -0.003 0.000 0.286 109 V C -0.660 175.155 176.094 -0.465 0.000 1.026 109 V CA -0.511 61.685 62.300 -0.173 0.000 0.868 109 V CB 0.438 32.209 31.823 -0.087 0.000 0.982 109 V HN 0.010 nan 8.190 nan 0.000 0.443 110 F N 2.332 122.330 119.950 0.081 0.000 2.551 110 F HA 0.505 5.031 4.527 -0.003 0.000 0.316 110 F C 0.483 176.301 175.800 0.029 0.000 1.089 110 F CA -0.853 57.166 58.000 0.033 0.000 0.915 110 F CB 1.752 40.755 39.000 0.005 0.000 1.186 110 F HN 0.638 nan 8.300 nan 0.000 0.456 111 E N 2.774 123.082 120.200 0.180 0.000 2.345 111 E HA 0.224 4.572 4.350 -0.003 0.000 0.259 111 E C 0.929 177.584 176.600 0.091 0.000 1.117 111 E CA -0.596 55.861 56.400 0.095 0.000 0.913 111 E CB 1.421 31.143 29.700 0.037 0.000 1.057 111 E HN 0.846 nan 8.360 nan 0.000 0.432 112 L N 1.093 122.339 121.223 0.038 0.000 2.081 112 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 112 L C 2.106 178.997 176.870 0.035 0.000 1.080 112 L CA 1.886 56.747 54.840 0.035 0.000 0.754 112 L CB -0.142 41.870 42.059 -0.080 0.000 0.893 112 L HN 0.691 nan 8.230 nan 0.000 0.433 113 E N -0.653 119.555 120.200 0.014 0.000 2.216 113 E HA -0.199 4.149 4.350 -0.003 0.000 0.192 113 E C 1.741 178.348 176.600 0.012 0.000 0.988 113 E CA 1.145 57.551 56.400 0.010 0.000 0.834 113 E CB 0.080 29.779 29.700 -0.002 0.000 0.772 113 E HN 0.747 nan 8.360 nan 0.000 0.479 114 E N 0.088 120.306 120.200 0.030 0.000 2.474 114 E HA -0.039 4.309 4.350 -0.003 0.000 0.194 114 E C 1.563 178.111 176.600 -0.087 0.000 1.041 114 E CA 0.276 56.684 56.400 0.013 0.000 0.874 114 E CB 0.284 30.049 29.700 0.109 0.000 0.914 114 E HN 0.129 nan 8.360 nan 0.000 0.498 115 I N 0.768 121.292 120.570 -0.077 0.000 4.323 115 I HA 0.100 4.268 4.170 -0.003 0.000 0.328 115 I C 1.408 177.393 176.117 -0.220 0.000 1.310 115 I CA 0.023 61.189 61.300 -0.222 0.000 1.186 115 I CB 0.370 38.271 38.000 -0.165 0.000 1.130 115 I HN -0.086 nan 8.210 nan 0.000 0.411 116 N N 0.644 119.334 118.700 -0.016 0.000 2.166 116 N HA -0.166 4.572 4.740 -0.003 0.000 0.186 116 N C 2.020 177.613 175.510 0.137 0.000 1.019 116 N CA 1.764 54.913 53.050 0.165 0.000 0.856 116 N CB -0.064 38.516 38.487 0.155 0.000 0.993 116 N HN 0.501 nan 8.380 nan 0.000 0.426 117 S N -1.338 114.368 115.700 0.011 0.000 2.453 117 S HA 0.032 4.500 4.470 -0.003 0.000 0.231 117 S C 1.849 176.424 174.600 -0.042 0.000 1.005 117 S CA 0.783 58.984 58.200 0.002 0.000 0.949 117 S CB -0.240 62.946 63.200 -0.024 0.000 0.774 117 S HN 0.130 nan 8.310 nan 0.000 0.510 118 S N 1.078 116.678 115.700 -0.166 0.000 2.522 118 S HA 0.216 4.684 4.470 -0.003 0.000 0.227 118 S C 1.088 175.565 174.600 -0.205 0.000 0.986 118 S CA 0.382 58.443 58.200 -0.232 0.000 0.929 118 S CB -0.570 62.408 63.200 -0.371 0.000 0.769 118 S HN 0.591 nan 8.310 nan 0.000 0.529 119 F N 2.148 122.072 119.950 -0.045 0.000 2.171 119 F HA -0.132 4.393 4.527 -0.004 0.000 0.300 119 F C 2.652 178.436 175.800 -0.027 0.000 1.090 119 F CA 0.914 58.894 58.000 -0.032 0.000 1.293 119 F CB -0.438 38.550 39.000 -0.021 0.000 1.013 119 F HN 0.193 nan 8.300 nan 0.000 0.486 120 Q N -0.512 119.375 119.800 0.146 0.000 2.173 120 Q HA -0.233 4.104 4.340 -0.003 0.000 0.208 120 Q C 1.984 178.008 176.000 0.039 0.000 0.989 120 Q CA 2.109 57.956 55.803 0.074 0.000 0.872 120 Q CB -0.375 28.389 28.738 0.044 0.000 0.909 120 Q HN 0.459 nan 8.270 nan 0.000 0.420 121 T N -3.537 111.023 114.554 0.010 0.000 3.105 121 T HA 0.530 4.878 4.350 -0.003 0.000 0.253 121 T C 0.079 174.771 174.700 -0.014 0.000 1.047 121 T CA -0.011 62.082 62.100 -0.011 0.000 0.944 121 T CB 0.591 69.436 68.868 -0.038 0.000 1.016 121 T HN 0.170 nan 8.240 nan 0.000 0.544 122 A N 0.879 123.703 122.820 0.008 0.000 2.317 122 A HA 0.631 4.949 4.320 -0.003 0.000 0.327 122 A C 0.432 178.035 177.584 0.031 0.000 1.178 122 A CA -0.716 51.325 52.037 0.007 0.000 0.817 122 A CB 1.019 20.020 19.000 0.002 0.000 1.189 122 A HN 0.206 nan 8.150 nan 0.000 0.489 123 D N 0.465 120.874 120.400 0.015 0.000 2.234 123 D HA 0.094 4.732 4.640 -0.003 0.000 0.205 123 D C 0.255 176.569 176.300 0.024 0.000 0.962 123 D CA 1.390 55.401 54.000 0.018 0.000 0.855 123 D CB 0.011 40.816 40.800 0.008 0.000 0.951 123 D HN 0.218 nan 8.370 nan 0.000 0.500 124 V N 0.081 120.012 119.914 0.027 0.000 2.760 124 V HA 0.677 4.795 4.120 -0.003 0.000 0.309 124 V C -0.814 175.324 176.094 0.072 0.000 1.077 124 V CA -1.327 60.994 62.300 0.035 0.000 0.910 124 V CB 2.118 33.947 31.823 0.010 0.000 1.008 124 V HN 0.044 nan 8.190 nan 0.000 0.424 125 A N 3.983 126.843 122.820 0.066 0.000 2.399 125 A HA 0.689 5.007 4.320 -0.003 0.000 0.327 125 A C -0.927 176.662 177.584 0.009 0.000 1.367 125 A CA -0.316 51.763 52.037 0.071 0.000 0.842 125 A CB 0.074 19.070 19.000 -0.006 0.000 1.142 125 A HN 0.750 nan 8.150 nan 0.000 0.495 126 F N 4.323 124.209 119.950 -0.107 0.000 2.462 126 F HA 0.393 4.918 4.527 -0.004 0.000 0.354 126 F C -0.116 175.590 175.800 -0.156 0.000 1.192 126 F CA -0.337 57.581 58.000 -0.137 0.000 1.173 126 F CB 0.587 39.521 39.000 -0.111 0.000 1.402 126 F HN 0.262 nan 8.300 nan 0.000 0.595 127 V N 8.368 127.967 119.914 -0.525 0.000 2.368 127 V HA 0.214 4.332 4.120 -0.003 0.000 0.266 127 V C 0.166 175.958 176.094 -0.504 0.000 1.045 127 V CA -0.544 61.450 62.300 -0.509 0.000 0.899 127 V CB 1.170 32.470 31.823 -0.872 0.000 1.006 127 V HN 0.613 nan 8.190 nan 0.000 0.470 128 I N 4.784 125.156 120.570 -0.331 0.000 2.405 128 I HA 0.622 4.790 4.170 -0.003 0.000 0.280 128 I C 0.988 177.045 176.117 -0.101 0.000 1.027 128 I CA 0.272 61.411 61.300 -0.269 0.000 1.161 128 I CB 0.556 38.419 38.000 -0.228 0.000 1.300 128 I HN 0.834 nan 8.210 nan 0.000 0.463 129 G N 4.644 113.407 108.800 -0.061 0.000 2.153 129 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.252 129 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.252 129 G C 0.168 175.103 174.900 0.059 0.000 0.994 129 G CA 0.216 45.315 45.100 -0.001 0.000 0.698 129 G HN 1.050 nan 8.290 nan 0.000 0.521 130 A N -0.917 121.948 122.820 0.076 0.000 2.299 130 A HA 0.908 5.226 4.320 -0.003 0.000 0.332 130 A C 0.580 178.308 177.584 0.240 0.000 1.131 130 A CA 0.397 52.504 52.037 0.117 0.000 0.844 130 A CB 1.257 20.294 19.000 0.062 0.000 1.251 130 A HN 0.723 nan 8.150 nan 0.000 0.486 131 N N -1.391 117.433 118.700 0.206 0.000 2.798 131 N HA -0.080 4.658 4.740 -0.003 0.000 0.341 131 N C -0.019 175.550 175.510 0.098 0.000 0.704 131 N CA 0.238 53.438 53.050 0.250 0.000 1.540 131 N CB -0.243 38.405 38.487 0.267 0.000 1.182 131 N HN 0.459 nan 8.380 nan 0.000 1.597 132 D N 1.462 121.893 120.400 0.051 0.000 2.149 132 D HA -0.081 4.557 4.640 -0.003 0.000 0.198 132 D C 1.869 178.109 176.300 -0.100 0.000 0.990 132 D CA 0.887 54.879 54.000 -0.014 0.000 0.839 132 D CB -0.209 40.595 40.800 0.007 0.000 0.948 132 D HN 0.124 nan 8.370 nan 0.000 0.460 133 V N 0.744 120.566 119.914 -0.152 0.000 2.688 133 V HA -0.189 3.929 4.120 -0.003 0.000 0.256 133 V C 2.221 178.228 176.094 -0.146 0.000 1.084 133 V CA 2.154 64.253 62.300 -0.335 0.000 1.103 133 V CB -0.539 31.135 31.823 -0.249 0.000 0.688 133 V HN 0.425 nan 8.190 nan 0.000 0.480 134 T N -3.943 110.586 114.554 -0.041 0.000 3.054 134 T HA 0.125 4.472 4.350 -0.003 0.000 0.255 134 T C 0.750 175.426 174.700 -0.040 0.000 1.035 134 T CA -0.245 61.847 62.100 -0.014 0.000 0.941 134 T CB -0.221 68.701 68.868 0.090 0.000 1.026 134 T HN 0.274 nan 8.240 nan 0.000 0.533 135 N N 3.225 121.888 118.700 -0.062 0.000 2.420 135 N HA 0.215 4.953 4.740 -0.003 0.000 0.262 135 N C -2.012 173.453 175.510 -0.075 0.000 1.144 135 N CA -1.841 51.147 53.050 -0.104 0.000 0.952 135 N CB 1.795 40.219 38.487 -0.105 0.000 1.081 135 N HN 0.068 nan 8.380 nan 0.000 0.480 136 P HA -0.013 nan 4.420 nan 0.000 0.226 136 P C 0.648 177.937 177.300 -0.019 0.000 1.153 136 P CA 0.604 63.670 63.100 -0.056 0.000 0.777 136 P CB 0.192 31.844 31.700 -0.080 0.000 0.794 137 A N 0.116 122.919 122.820 -0.028 0.000 2.225 137 A HA -0.009 4.309 4.320 -0.003 0.000 0.215 137 A C 2.170 179.815 177.584 0.102 0.000 1.164 137 A CA 1.529 53.575 52.037 0.015 0.000 0.710 137 A CB -1.270 17.721 19.000 -0.015 0.000 0.780 137 A HN 0.224 nan 8.150 nan 0.000 0.473 138 A N -0.175 122.696 122.820 0.085 0.000 2.014 138 A HA -0.034 4.284 4.320 -0.003 0.000 0.218 138 A C 2.062 179.714 177.584 0.113 0.000 1.163 138 A CA 1.510 53.614 52.037 0.112 0.000 0.652 138 A CB -0.163 18.860 19.000 0.038 0.000 0.808 138 A HN 0.542 nan 8.150 nan 0.000 0.449 139 K N -0.611 119.848 120.400 0.097 0.000 2.202 139 K HA 0.042 4.360 4.320 -0.003 0.000 0.201 139 K C 1.582 178.299 176.600 0.195 0.000 1.051 139 K CA 1.129 57.471 56.287 0.091 0.000 0.977 139 K CB -0.045 32.479 32.500 0.040 0.000 0.792 139 K HN 0.629 nan 8.250 nan 0.000 0.469 140 T N -1.029 113.616 114.554 0.153 0.000 3.204 140 T HA 0.033 4.381 4.350 -0.003 0.000 0.312 140 T C 0.135 174.878 174.700 0.072 0.000 1.254 140 T CA -0.477 61.687 62.100 0.107 0.000 0.913 140 T CB -0.047 68.841 68.868 0.033 0.000 2.143 140 T HN 0.107 nan 8.240 nan 0.000 0.569 141 D N 2.146 122.519 120.400 -0.045 0.000 3.126 141 D HA -0.098 4.539 4.640 -0.003 0.000 0.197 141 D C -1.718 174.333 176.300 -0.416 0.000 1.254 141 D CA -0.078 53.836 54.000 -0.143 0.000 0.785 141 D CB -0.442 40.316 40.800 -0.070 0.000 0.861 141 D HN 0.288 nan 8.370 nan 0.000 0.392 142 P HA -0.135 nan 4.420 nan 0.000 0.216 142 P C 0.614 177.449 177.300 -0.775 0.000 1.153 142 P CA 1.499 63.764 63.100 -1.392 0.000 0.858 142 P CB 0.019 31.308 31.700 -0.685 0.000 0.789 143 S N -1.551 113.932 115.700 -0.363 0.000 3.513 143 S HA 0.379 4.847 4.470 -0.003 0.000 0.209 143 S C 0.260 174.794 174.600 -0.109 0.000 1.446 143 S CA -0.493 57.600 58.200 -0.177 0.000 1.150 143 S CB -0.947 62.183 63.200 -0.117 0.000 1.266 143 S HN 0.054 nan 8.310 nan 0.000 0.502 144 S N 1.463 117.112 115.700 -0.084 0.000 2.599 144 S HA 0.663 5.131 4.470 -0.003 0.000 0.294 144 S C -2.099 172.535 174.600 0.056 0.000 1.094 144 S CA -1.504 56.692 58.200 -0.007 0.000 0.931 144 S CB 1.593 64.796 63.200 0.005 0.000 1.093 144 S HN 0.218 nan 8.310 nan 0.000 0.488 145 P HA 0.150 nan 4.420 nan 0.000 0.229 145 P C 1.042 178.394 177.300 0.086 0.000 1.160 145 P CA 0.569 63.705 63.100 0.061 0.000 0.777 145 P CB 0.070 31.792 31.700 0.037 0.000 0.814 146 I N -1.998 118.627 120.570 0.093 0.000 3.956 146 I HA 0.102 4.270 4.170 -0.003 0.000 0.333 146 I C 0.278 176.467 176.117 0.120 0.000 1.302 146 I CA -0.788 60.565 61.300 0.088 0.000 1.122 146 I CB 0.064 38.098 38.000 0.055 0.000 1.013 146 I HN -0.236 nan 8.210 nan 0.000 0.405 147 Y N 1.413 121.719 120.300 0.010 0.000 2.526 147 Y HA 0.337 4.885 4.550 -0.003 0.000 0.330 147 Y C 1.279 177.189 175.900 0.017 0.000 1.156 147 Y CA 0.752 58.857 58.100 0.009 0.000 1.419 147 Y CB 0.566 39.029 38.460 0.005 0.000 1.250 147 Y HN 0.296 nan 8.280 nan 0.000 0.540 148 G N 4.462 112.938 108.800 -0.539 0.000 2.234 148 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.235 148 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.235 148 G C 0.379 175.174 174.900 -0.176 0.000 0.997 148 G CA 0.070 44.899 45.100 -0.453 0.000 0.623 148 G HN 0.724 nan 8.290 nan 0.000 0.514 149 M N 2.805 122.359 119.600 -0.077 0.000 2.194 149 M HA 0.413 4.891 4.480 -0.003 0.000 0.347 149 M C -2.106 174.217 176.300 0.037 0.000 1.439 149 M CA -1.501 53.805 55.300 0.010 0.000 1.131 149 M CB 0.527 33.159 32.600 0.054 0.000 1.733 149 M HN -0.023 nan 8.290 nan 0.000 0.467 150 P HA 0.124 nan 4.420 nan 0.000 0.265 150 P C -0.946 176.484 177.300 0.218 0.000 1.193 150 P CA 0.100 63.237 63.100 0.063 0.000 0.765 150 P CB 0.235 31.940 31.700 0.009 0.000 0.823 151 I N -0.771 119.900 120.570 0.169 0.000 3.023 151 I HA 0.503 4.671 4.170 -0.003 0.000 0.312 151 I C -0.655 175.570 176.117 0.180 0.000 1.056 151 I CA -1.606 59.825 61.300 0.218 0.000 1.033 151 I CB 1.241 39.279 38.000 0.065 0.000 1.233 151 I HN -0.002 nan 8.210 nan 0.000 0.462 152 L N 2.035 123.373 121.223 0.191 0.000 2.331 152 L HA 0.237 4.574 4.340 -0.003 0.000 0.278 152 L C -0.206 176.579 176.870 -0.140 0.000 1.106 152 L CA -0.108 54.800 54.840 0.112 0.000 0.824 152 L CB 0.184 42.339 42.059 0.159 0.000 1.142 152 L HN 0.547 nan 8.230 nan 0.000 0.443 153 D N 3.144 123.434 120.400 -0.184 0.000 2.845 153 D HA 0.028 4.666 4.640 -0.003 0.000 0.235 153 D C 1.415 177.297 176.300 -0.697 0.000 1.158 153 D CA 0.105 53.949 54.000 -0.259 0.000 0.990 153 D CB 0.845 41.630 40.800 -0.024 0.000 1.094 153 D HN 0.467 nan 8.370 nan 0.000 0.486 154 V N -0.532 118.869 119.914 -0.854 0.000 2.626 154 V HA -0.226 3.891 4.120 -0.003 0.000 0.252 154 V C 2.150 178.014 176.094 -0.383 0.000 1.067 154 V CA 1.260 62.987 62.300 -0.954 0.000 1.081 154 V CB -0.610 30.844 31.823 -0.616 0.000 0.686 154 V HN 0.344 nan 8.190 nan 0.000 0.468 155 E N 1.620 121.689 120.200 -0.218 0.000 2.160 155 E HA -0.301 4.047 4.350 -0.003 0.000 0.195 155 E C 1.977 178.548 176.600 -0.048 0.000 0.991 155 E CA 1.715 58.063 56.400 -0.087 0.000 0.810 155 E CB -0.540 29.120 29.700 -0.066 0.000 0.742 155 E HN 0.662 nan 8.360 nan 0.000 0.466 156 K N 0.867 121.239 120.400 -0.046 0.000 2.442 156 K HA 0.088 4.406 4.320 -0.003 0.000 0.198 156 K C 0.876 177.516 176.600 0.066 0.000 1.042 156 K CA 0.460 56.762 56.287 0.025 0.000 0.958 156 K CB 0.017 32.554 32.500 0.062 0.000 0.766 156 K HN 0.166 nan 8.250 nan 0.000 0.474 157 A N 0.693 123.559 122.820 0.077 0.000 2.407 157 A HA 0.320 4.638 4.320 -0.003 0.000 0.248 157 A C 1.491 179.106 177.584 0.052 0.000 1.082 157 A CA 0.191 52.289 52.037 0.101 0.000 0.785 157 A CB 0.423 19.513 19.000 0.150 0.000 1.020 157 A HN 0.293 nan 8.150 nan 0.000 0.489 158 G N 0.796 109.624 108.800 0.047 0.000 2.469 158 G HA2 0.089 4.047 3.960 -0.003 0.000 0.219 158 G HA3 0.089 4.047 3.960 -0.003 0.000 0.219 158 G C 0.620 175.539 174.900 0.031 0.000 1.150 158 G CA 1.663 46.784 45.100 0.034 0.000 0.763 158 G HN 0.856 nan 8.290 nan 0.000 0.561 159 T N -1.142 113.430 114.554 0.031 0.000 2.916 159 T HA 0.526 4.874 4.350 -0.003 0.000 0.305 159 T C -1.254 173.458 174.700 0.019 0.000 1.119 159 T CA -0.527 61.588 62.100 0.026 0.000 1.008 159 T CB 2.869 71.748 68.868 0.018 0.000 1.129 159 T HN -0.001 nan 8.240 nan 0.000 0.480 160 V N 3.214 123.141 119.914 0.021 0.000 2.483 160 V HA 0.531 4.649 4.120 -0.003 0.000 0.297 160 V C -1.040 175.049 176.094 -0.009 0.000 1.027 160 V CA -0.822 61.466 62.300 -0.021 0.000 0.855 160 V CB 1.353 33.187 31.823 0.018 0.000 0.995 160 V HN 0.675 nan 8.190 nan 0.000 0.424 161 L N 5.381 126.539 121.223 -0.109 0.000 2.298 161 L HA 0.584 4.922 4.340 -0.003 0.000 0.284 161 L C -0.741 175.944 176.870 -0.307 0.000 1.013 161 L CA 0.063 54.837 54.840 -0.110 0.000 0.824 161 L CB 1.101 43.130 42.059 -0.050 0.000 1.221 161 L HN 0.422 nan 8.230 nan 0.000 0.418 162 F N 4.154 123.981 119.950 -0.206 0.000 2.391 162 F HA 0.456 4.981 4.527 -0.003 0.000 0.359 162 F C 0.366 175.970 175.800 -0.327 0.000 1.122 162 F CA -0.435 57.422 58.000 -0.239 0.000 1.120 162 F CB 0.812 39.701 39.000 -0.185 0.000 1.142 162 F HN 0.250 nan 8.300 nan 0.000 0.483 163 I N 5.992 126.428 120.570 -0.223 0.000 2.312 163 I HA 0.326 4.494 4.170 -0.003 0.000 0.291 163 I C -0.438 175.626 176.117 -0.088 0.000 1.031 163 I CA -0.284 60.899 61.300 -0.196 0.000 1.293 163 I CB 0.412 38.256 38.000 -0.260 0.000 1.403 163 I HN 0.601 nan 8.210 nan 0.000 0.484 164 K N 4.660 125.033 120.400 -0.045 0.000 2.575 164 K HA 0.509 4.827 4.320 -0.003 0.000 0.279 164 K C -0.234 176.426 176.600 0.101 0.000 0.969 164 K CA -1.037 55.261 56.287 0.018 0.000 0.868 164 K CB 1.548 34.060 32.500 0.020 0.000 1.457 164 K HN 0.250 nan 8.250 nan 0.000 0.426 165 R N 0.314 120.861 120.500 0.078 0.000 2.096 165 R HA -0.065 4.273 4.340 -0.003 0.000 0.235 165 R C 0.903 177.264 176.300 0.101 0.000 1.127 165 R CA 1.956 58.107 56.100 0.086 0.000 0.968 165 R CB -0.187 30.133 30.300 0.033 0.000 0.861 165 R HN 0.808 nan 8.270 nan 0.000 0.440 166 S N -1.923 113.816 115.700 0.066 0.000 2.903 166 S HA 0.294 4.762 4.470 -0.003 0.000 0.314 166 S C 0.345 174.907 174.600 -0.064 0.000 1.177 166 S CA -0.936 57.204 58.200 -0.100 0.000 0.859 166 S CB 1.090 64.229 63.200 -0.102 0.000 1.265 166 S HN -0.170 nan 8.310 nan 0.000 0.584 167 M N 1.211 120.713 119.600 -0.164 0.000 2.563 167 M HA 0.349 4.827 4.480 -0.003 0.000 0.231 167 M C 0.960 177.275 176.300 0.025 0.000 1.136 167 M CA 0.014 55.273 55.300 -0.070 0.000 1.026 167 M CB -1.395 31.169 32.600 -0.060 0.000 1.597 167 M HN 0.828 nan 8.290 nan 0.000 0.495 168 A N 1.289 124.118 122.820 0.015 0.000 2.466 168 A HA 0.287 4.605 4.320 -0.003 0.000 0.238 168 A C 0.969 178.622 177.584 0.115 0.000 1.074 168 A CA 0.008 52.077 52.037 0.054 0.000 0.774 168 A CB 0.130 19.150 19.000 0.034 0.000 1.015 168 A HN 0.534 nan 8.150 nan 0.000 0.498 169 S N 1.091 116.858 115.700 0.111 0.000 2.641 169 S HA 0.607 5.075 4.470 -0.003 0.000 0.261 169 S C 0.754 175.430 174.600 0.126 0.000 1.257 169 S CA -0.192 58.086 58.200 0.129 0.000 0.983 169 S CB 0.709 63.957 63.200 0.080 0.000 0.990 169 S HN 1.386 nan 8.310 nan 0.000 0.572 170 G N -0.895 107.981 108.800 0.127 0.000 2.773 170 G HA2 0.333 4.291 3.960 -0.003 0.000 0.186 170 G HA3 0.333 4.291 3.960 -0.003 0.000 0.186 170 G C 0.201 175.176 174.900 0.125 0.000 1.411 170 G CA -0.396 44.791 45.100 0.146 0.000 1.054 170 G HN 0.810 nan 8.290 nan 0.000 0.579 171 Y N 0.723 121.031 120.300 0.014 0.000 2.293 171 Y HA 0.072 4.620 4.550 -0.003 0.000 0.291 171 Y C 2.805 178.699 175.900 -0.010 0.000 1.137 171 Y CA 1.939 60.027 58.100 -0.020 0.000 1.202 171 Y CB -0.109 38.313 38.460 -0.062 0.000 0.990 171 Y HN 0.300 nan 8.280 nan 0.000 0.537 172 A N -0.159 122.722 122.820 0.101 0.000 2.014 172 A HA 0.158 4.476 4.320 -0.003 0.000 0.218 172 A C 1.917 179.480 177.584 -0.034 0.000 1.163 172 A CA 1.133 53.189 52.037 0.032 0.000 0.652 172 A CB -1.363 17.678 19.000 0.068 0.000 0.808 172 A HN 0.939 nan 8.150 nan 0.000 0.449 173 G N -1.153 107.635 108.800 -0.021 0.000 2.212 173 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.255 173 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.255 173 G C 0.152 175.051 174.900 -0.003 0.000 1.062 173 G CA 0.672 45.759 45.100 -0.021 0.000 0.815 173 G HN 1.854 nan 8.290 nan 0.000 0.497 174 V N -3.470 116.450 119.914 0.009 0.000 2.914 174 V HA 0.888 5.006 4.120 -0.003 0.000 0.314 174 V C 0.221 176.317 176.094 0.003 0.000 1.084 174 V CA -1.139 61.163 62.300 0.004 0.000 0.963 174 V CB 2.034 33.853 31.823 -0.006 0.000 1.025 174 V HN 0.427 nan 8.190 nan 0.000 0.432 175 E N 2.224 122.427 120.200 0.005 0.000 2.392 175 E HA 0.281 4.629 4.350 -0.003 0.000 0.259 175 E C -0.566 175.940 176.600 -0.156 0.000 1.108 175 E CA -0.307 56.095 56.400 0.003 0.000 0.916 175 E CB 0.699 30.453 29.700 0.090 0.000 0.989 175 E HN 0.845 nan 8.360 nan 0.000 0.432 176 N N 1.725 120.178 118.700 -0.411 0.000 2.442 176 N HA 0.045 4.783 4.740 -0.003 0.000 0.274 176 N C -0.149 174.770 175.510 -0.985 0.000 1.002 176 N CA -0.240 52.339 53.050 -0.785 0.000 0.910 176 N CB 1.627 39.320 38.487 -1.323 0.000 1.244 176 N HN 0.583 nan 8.380 nan 0.000 0.492 177 E N 3.530 123.299 120.200 -0.718 0.000 2.153 177 E HA -0.035 4.313 4.350 -0.003 0.000 0.194 177 E C 1.231 177.234 176.600 -0.996 0.000 0.988 177 E CA 1.204 57.081 56.400 -0.873 0.000 0.811 177 E CB -0.067 29.390 29.700 -0.405 0.000 0.746 177 E HN 0.723 nan 8.360 nan 0.000 0.466 178 L N -0.129 120.653 121.223 -0.736 0.000 2.187 178 L HA -0.164 4.174 4.340 -0.003 0.000 0.213 178 L C 1.868 178.507 176.870 -0.384 0.000 1.100 178 L CA 0.634 55.204 54.840 -0.449 0.000 0.765 178 L CB -0.579 41.343 42.059 -0.229 0.000 0.904 178 L HN 0.202 nan 8.230 nan 0.000 0.437 179 F N 0.365 119.911 119.950 -0.672 0.000 2.202 179 F HA -0.151 4.374 4.527 -0.003 0.000 0.301 179 F C 1.139 176.864 175.800 -0.127 0.000 1.082 179 F CA 0.124 57.862 58.000 -0.437 0.000 1.313 179 F CB -1.006 37.849 39.000 -0.242 0.000 1.024 179 F HN 0.033 nan 8.300 nan 0.000 0.495 180 F N 0.717 120.720 119.950 0.089 0.000 2.453 180 F HA 0.646 5.170 4.527 -0.004 0.000 0.358 180 F C -0.050 175.769 175.800 0.031 0.000 1.129 180 F CA -1.483 56.554 58.000 0.061 0.000 1.200 180 F CB 0.064 39.097 39.000 0.056 0.000 1.431 180 F HN -0.182 nan 8.300 nan 0.000 0.503 181 R N 0.084 120.633 120.500 0.083 0.000 2.810 181 R HA 0.451 4.789 4.340 -0.003 0.000 0.266 181 R C 0.169 176.512 176.300 0.071 0.000 1.061 181 R CA -0.892 55.247 56.100 0.065 0.000 0.943 181 R CB 0.408 30.711 30.300 0.005 0.000 1.237 181 R HN 0.217 nan 8.270 nan 0.000 0.459 182 N N 0.997 119.731 118.700 0.057 0.000 2.166 182 N HA -0.230 4.508 4.740 -0.003 0.000 0.186 182 N C 0.786 176.326 175.510 0.050 0.000 1.019 182 N CA 1.830 54.912 53.050 0.053 0.000 0.856 182 N CB -0.704 37.809 38.487 0.043 0.000 0.993 182 N HN 0.763 nan 8.380 nan 0.000 0.426 183 N N -0.316 118.411 118.700 0.045 0.000 2.449 183 N HA -0.028 4.710 4.740 -0.003 0.000 0.191 183 N C -0.800 174.745 175.510 0.059 0.000 1.161 183 N CA 0.107 53.184 53.050 0.044 0.000 0.863 183 N CB -0.255 38.253 38.487 0.035 0.000 0.980 183 N HN 0.086 nan 8.380 nan 0.000 0.458 184 T N 1.142 115.742 114.554 0.077 0.000 2.856 184 T HA 0.445 4.792 4.350 -0.003 0.000 0.283 184 T C -0.557 174.197 174.700 0.090 0.000 1.008 184 T CA -0.661 61.510 62.100 0.117 0.000 0.997 184 T CB 2.227 71.196 68.868 0.170 0.000 0.992 184 T HN 0.107 nan 8.240 nan 0.000 0.454 185 M N 4.078 123.723 119.600 0.076 0.000 2.263 185 M HA 0.497 4.975 4.480 -0.003 0.000 0.295 185 M C -1.397 174.874 176.300 -0.048 0.000 1.028 185 M CA -0.918 54.387 55.300 0.008 0.000 0.921 185 M CB 1.454 34.046 32.600 -0.014 0.000 1.601 185 M HN 0.410 nan 8.290 nan 0.000 0.440 186 M N 5.006 124.490 119.600 -0.193 0.000 2.288 186 M HA 0.468 4.946 4.480 -0.003 0.000 0.334 186 M C -1.037 174.925 176.300 -0.563 0.000 1.150 186 M CA -0.290 54.712 55.300 -0.496 0.000 1.118 186 M CB 0.840 32.827 32.600 -1.022 0.000 1.501 186 M HN 0.645 nan 8.290 nan 0.000 0.462 187 L N 2.961 123.842 121.223 -0.570 0.000 2.388 187 L HA 0.383 4.721 4.340 -0.003 0.000 0.267 187 L C -1.107 175.557 176.870 -0.343 0.000 0.995 187 L CA -0.232 54.385 54.840 -0.372 0.000 0.864 187 L CB 0.630 42.577 42.059 -0.186 0.000 1.216 187 L HN 0.437 nan 8.230 nan 0.000 0.430 188 F N 2.265 122.193 119.950 -0.038 0.000 2.499 188 F HA 0.643 5.168 4.527 -0.004 0.000 0.353 188 F C 1.031 176.813 175.800 -0.031 0.000 1.196 188 F CA -0.755 57.217 58.000 -0.046 0.000 1.244 188 F CB 0.803 39.775 39.000 -0.047 0.000 1.577 188 F HN 0.402 nan 8.300 nan 0.000 0.614 189 G N 1.250 110.122 108.800 0.120 0.000 2.623 189 G HA2 0.301 4.258 3.960 -0.003 0.000 0.290 189 G HA3 0.301 4.258 3.960 -0.003 0.000 0.290 189 G C -1.771 173.153 174.900 0.040 0.000 1.437 189 G CA -0.994 44.150 45.100 0.073 0.000 0.798 189 G HN 0.236 nan 8.290 nan 0.000 0.488 190 D N -0.170 120.248 120.400 0.029 0.000 2.525 190 D HA 0.344 4.982 4.640 -0.003 0.000 0.235 190 D C 1.544 177.849 176.300 0.009 0.000 1.137 190 D CA 0.875 54.883 54.000 0.014 0.000 0.868 190 D CB 1.218 42.026 40.800 0.013 0.000 1.180 190 D HN 0.567 nan 8.370 nan 0.000 0.465 191 A N 4.149 126.966 122.820 -0.005 0.000 1.969 191 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 191 A C 1.983 179.578 177.584 0.018 0.000 1.169 191 A CA 1.392 53.424 52.037 -0.010 0.000 0.635 191 A CB -0.408 18.573 19.000 -0.032 0.000 0.810 191 A HN 0.707 nan 8.150 nan 0.000 0.445 192 K N -0.111 120.300 120.400 0.019 0.000 2.031 192 K HA -0.083 4.235 4.320 -0.003 0.000 0.205 192 K C 2.006 178.632 176.600 0.042 0.000 1.049 192 K CA 1.315 57.624 56.287 0.036 0.000 0.939 192 K CB -0.157 32.362 32.500 0.032 0.000 0.717 192 K HN 0.373 nan 8.250 nan 0.000 0.438 193 K N 0.135 120.555 120.400 0.033 0.000 2.002 193 K HA -0.099 4.219 4.320 -0.003 0.000 0.209 193 K C 2.240 178.865 176.600 0.041 0.000 1.048 193 K CA 1.404 57.711 56.287 0.035 0.000 0.930 193 K CB -0.105 32.412 32.500 0.029 0.000 0.714 193 K HN 0.185 nan 8.250 nan 0.000 0.438 194 M N 0.675 120.300 119.600 0.041 0.000 2.106 194 M HA -0.153 4.325 4.480 -0.003 0.000 0.259 194 M C 2.116 178.462 176.300 0.077 0.000 1.068 194 M CA 1.813 57.142 55.300 0.049 0.000 1.100 194 M CB -1.029 31.590 32.600 0.031 0.000 1.351 194 M HN 0.186 nan 8.290 nan 0.000 0.404 195 T N -0.385 114.225 114.554 0.094 0.000 2.851 195 T HA -0.090 4.258 4.350 -0.003 0.000 0.262 195 T C 1.693 176.441 174.700 0.080 0.000 1.043 195 T CA 1.084 63.261 62.100 0.129 0.000 1.140 195 T CB -0.158 68.804 68.868 0.156 0.000 0.872 195 T HN 0.431 nan 8.240 nan 0.000 0.446 196 E N 1.380 121.619 120.200 0.064 0.000 2.070 196 E HA -0.224 4.124 4.350 -0.003 0.000 0.197 196 E C 2.484 179.108 176.600 0.040 0.000 1.004 196 E CA 1.323 57.752 56.400 0.048 0.000 0.805 196 E CB -0.180 29.547 29.700 0.044 0.000 0.744 196 E HN 0.553 nan 8.360 nan 0.000 0.451 197 Q N 0.183 120.007 119.800 0.041 0.000 2.096 197 Q HA -0.170 4.168 4.340 -0.003 0.000 0.204 197 Q C 2.270 178.290 176.000 0.033 0.000 0.982 197 Q CA 1.197 57.022 55.803 0.036 0.000 0.850 197 Q CB -0.132 28.628 28.738 0.037 0.000 0.901 197 Q HN 0.356 nan 8.270 nan 0.000 0.422 198 I N -0.214 120.380 120.570 0.039 0.000 2.315 198 I HA -0.243 3.925 4.170 -0.003 0.000 0.248 198 I C 2.110 178.229 176.117 0.004 0.000 1.117 198 I CA 0.676 61.990 61.300 0.024 0.000 1.404 198 I CB -0.144 37.879 38.000 0.037 0.000 1.071 198 I HN 0.045 nan 8.210 nan 0.000 0.419 199 V N 0.260 120.179 119.914 0.008 0.000 2.407 199 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 199 V C 2.480 178.579 176.094 0.008 0.000 1.055 199 V CA 1.725 64.025 62.300 0.001 0.000 1.049 199 V CB -0.609 31.220 31.823 0.011 0.000 0.662 199 V HN 0.491 nan 8.190 nan 0.000 0.455 200 Q N -0.274 119.536 119.800 0.016 0.000 2.119 200 Q HA -0.116 4.222 4.340 -0.003 0.000 0.201 200 Q C 2.260 178.272 176.000 0.021 0.000 0.972 200 Q CA 1.751 57.564 55.803 0.018 0.000 0.847 200 Q CB -0.199 28.551 28.738 0.021 0.000 0.903 200 Q HN 0.634 nan 8.270 nan 0.000 0.433 201 A N -0.045 122.790 122.820 0.025 0.000 2.119 201 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 201 A C 1.911 179.517 177.584 0.035 0.000 1.153 201 A CA 0.750 52.808 52.037 0.035 0.000 0.692 201 A CB -0.315 18.710 19.000 0.042 0.000 0.799 201 A HN 0.379 nan 8.150 nan 0.000 0.458 202 M N -0.780 118.831 119.600 0.019 0.000 2.447 202 M HA 0.059 4.537 4.480 -0.003 0.000 0.264 202 M C 1.029 177.338 176.300 0.014 0.000 1.095 202 M CA 0.312 55.619 55.300 0.013 0.000 1.125 202 M CB -0.072 32.521 32.600 -0.011 0.000 1.389 202 M HN 0.576 nan 8.290 nan 0.000 0.459 203 N N 0.000 118.708 118.700 0.013 0.000 1.763 203 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 203 N CA 0.000 53.057 53.050 0.011 0.000 0.885 203 N CB 0.000 38.493 38.487 0.010 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667