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 2o0m_1_A DATA FIRST_RESID 95 DATA SEQUENCE HQIEKEXTQY FGIQRCIVVA GDSDIQKKVL SDFGDVLTNT LNLLLPNGEN DATA SEQUENCE TIAVXGGTTX AXVAENXGSL ETEKRHNLFV PARGGIGEAV SVQANSISAV DATA SEQUENCE XANKTGGNYR ALYVPEQLSR ETYNSLLQEP SIQEVLTLIS HANCVVHSIG DATA SEQUENCE RALHXAARRK XSDDEXVXLK QKNAVAESFG YFFDEEGKVV YKIPRIGLQL DATA SEQUENCE KNLQEIPYVV AIAGGKTKAK AIRAYXKNAP KQTWLITDEA AANEILK 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 95 H HA 0.000 nan 4.556 nan 0.000 0.296 95 H C 0.000 175.324 175.328 -0.006 0.000 0.993 95 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 95 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 96 Q N 1.843 121.610 119.800 -0.054 0.000 2.045 96 Q HA -0.098 4.243 4.340 0.002 0.000 0.206 96 Q C 2.313 178.241 176.000 -0.121 0.000 0.991 96 Q CA 2.153 57.897 55.803 -0.099 0.000 0.851 96 Q CB -0.412 28.337 28.738 0.018 0.000 0.911 96 Q HN 0.663 nan 8.270 nan 0.000 0.418 97 I N 0.508 121.038 120.570 -0.067 0.000 2.286 97 I HA -0.265 3.907 4.170 0.002 0.000 0.248 97 I C 1.848 177.919 176.117 -0.076 0.000 1.115 97 I CA 1.233 62.497 61.300 -0.059 0.000 1.392 97 I CB 0.032 38.015 38.000 -0.028 0.000 1.065 97 I HN 0.265 nan 8.210 nan 0.000 0.418 98 E N 0.593 120.737 120.200 -0.093 0.000 2.077 98 E HA -0.303 4.049 4.350 0.002 0.000 0.193 98 E C 2.119 178.637 176.600 -0.136 0.000 0.989 98 E CA 1.342 57.685 56.400 -0.095 0.000 0.800 98 E CB -0.139 29.509 29.700 -0.087 0.000 0.746 98 E HN 0.425 nan 8.360 nan 0.000 0.452 99 K N 1.439 121.702 120.400 -0.229 0.000 2.032 99 K HA -0.143 4.178 4.320 0.002 0.000 0.209 99 K C 0.707 177.238 176.600 -0.114 0.000 1.048 99 K CA 0.958 57.121 56.287 -0.206 0.000 0.927 99 K CB 0.054 32.381 32.500 -0.289 0.000 0.712 99 K HN 0.058 nan 8.250 nan 0.000 0.441 103 Q N -0.132 119.667 119.800 -0.002 0.000 2.123 103 Q HA 0.095 4.437 4.340 0.002 0.000 0.199 103 Q C 1.805 177.782 176.000 -0.038 0.000 0.966 103 Q CA 1.548 57.339 55.803 -0.021 0.000 0.845 103 Q CB -0.237 28.480 28.738 -0.034 0.000 0.907 103 Q HN 0.678 nan 8.270 nan 0.000 0.439 104 Y N -0.028 120.143 120.300 -0.214 0.000 2.165 104 Y HA -0.235 4.316 4.550 0.003 0.000 0.286 104 Y C 1.328 176.980 175.900 -0.414 0.000 1.155 104 Y CA 1.650 59.519 58.100 -0.385 0.000 1.164 104 Y CB -0.019 38.069 38.460 -0.621 0.000 0.978 104 Y HN 0.016 nan 8.280 nan 0.000 0.513 105 F N -0.999 119.021 119.950 0.118 0.000 2.746 105 F HA 0.264 4.792 4.527 0.002 0.000 0.297 105 F C 1.778 177.559 175.800 -0.031 0.000 1.113 105 F CA 0.356 58.378 58.000 0.037 0.000 1.367 105 F CB 0.218 39.266 39.000 0.080 0.000 1.111 105 F HN 0.059 nan 8.300 nan 0.000 0.590 106 G N 2.492 111.353 108.800 0.103 0.000 2.246 106 G HA2 -0.303 3.658 3.960 0.002 0.000 0.273 106 G HA3 -0.303 3.658 3.960 0.002 0.000 0.273 106 G C 0.098 175.027 174.900 0.049 0.000 1.055 106 G CA 0.494 45.619 45.100 0.042 0.000 0.851 106 G HN 0.494 nan 8.290 nan 0.000 0.500 107 I N -4.373 116.239 120.570 0.070 0.000 3.205 107 I HA 0.699 4.870 4.170 0.002 0.000 0.310 107 I C 1.400 177.495 176.117 -0.036 0.000 1.089 107 I CA -0.690 60.629 61.300 0.031 0.000 1.023 107 I CB 1.131 39.164 38.000 0.054 0.000 1.269 107 I HN 0.044 nan 8.210 nan 0.000 0.512 108 Q N 0.941 120.691 119.800 -0.083 0.000 2.049 108 Q HA 0.006 4.347 4.340 0.002 0.000 0.198 108 Q C 0.447 176.228 176.000 -0.365 0.000 0.971 108 Q CA 1.290 56.980 55.803 -0.189 0.000 0.833 108 Q CB 0.356 28.989 28.738 -0.175 0.000 0.896 108 Q HN 0.651 nan 8.270 nan 0.000 0.434 109 R N -0.797 119.416 120.500 -0.478 0.000 2.561 109 R HA 0.378 4.720 4.340 0.002 0.000 0.266 109 R C -2.353 173.753 176.300 -0.324 0.000 1.091 109 R CA -0.517 55.220 56.100 -0.605 0.000 0.927 109 R CB 1.701 31.115 30.300 -1.478 0.000 1.240 109 R HN 0.252 nan 8.270 nan 0.000 0.449 110 C N 5.974 125.161 119.300 -0.189 0.000 2.441 110 C HA 0.712 5.174 4.460 0.002 0.000 0.318 110 C C -0.765 174.203 174.990 -0.038 0.000 1.222 110 C CA -0.714 58.267 59.018 -0.061 0.000 1.474 110 C CB 0.234 27.975 27.740 0.001 0.000 2.125 110 C HN 0.824 nan 8.230 nan 0.000 0.479 111 I N 6.156 126.739 120.570 0.021 0.000 2.339 111 I HA 0.403 4.574 4.170 0.002 0.000 0.290 111 I C -0.407 175.745 176.117 0.058 0.000 0.994 111 I CA -0.373 60.962 61.300 0.057 0.000 1.191 111 I CB 1.698 39.768 38.000 0.117 0.000 1.343 111 I HN 0.336 nan 8.210 nan 0.000 0.458 112 V N 7.595 127.547 119.914 0.063 0.000 2.328 112 V HA 0.273 4.394 4.120 0.002 0.000 0.278 112 V C 0.214 176.370 176.094 0.103 0.000 1.021 112 V CA -0.665 61.681 62.300 0.077 0.000 0.838 112 V CB 1.522 33.373 31.823 0.046 0.000 0.999 112 V HN 0.385 nan 8.190 nan 0.000 0.447 113 V N 4.256 124.268 119.914 0.163 0.000 2.649 113 V HA 0.515 4.636 4.120 0.002 0.000 0.292 113 V C 0.954 177.098 176.094 0.084 0.000 1.055 113 V CA -0.405 61.984 62.300 0.148 0.000 1.023 113 V CB 1.586 33.552 31.823 0.239 0.000 0.992 113 V HN 0.979 nan 8.190 nan 0.000 0.480 114 A N 3.806 126.653 122.820 0.045 0.000 2.511 114 A HA 0.591 4.913 4.320 0.002 0.000 0.242 114 A C 0.962 178.544 177.584 -0.003 0.000 1.069 114 A CA 0.835 52.884 52.037 0.020 0.000 0.763 114 A CB -0.630 18.377 19.000 0.012 0.000 1.001 114 A HN 2.144 nan 8.150 nan 0.000 0.498 115 G N 0.891 109.689 108.800 -0.003 0.000 2.447 115 G HA2 0.203 4.164 3.960 0.002 0.000 0.220 115 G HA3 0.203 4.164 3.960 0.002 0.000 0.220 115 G C -0.961 173.928 174.900 -0.018 0.000 1.261 115 G CA 0.068 45.156 45.100 -0.021 0.000 1.000 115 G HN 1.273 nan 8.290 nan 0.000 0.515 116 D N -0.514 119.865 120.400 -0.036 0.000 2.402 116 D HA 0.553 5.194 4.640 0.002 0.000 0.252 116 D C 1.510 177.776 176.300 -0.056 0.000 1.294 116 D CA 0.458 54.441 54.000 -0.028 0.000 0.948 116 D CB 1.137 41.926 40.800 -0.019 0.000 1.202 116 D HN 0.819 nan 8.370 nan 0.000 0.561 117 S N 2.248 117.908 115.700 -0.068 0.000 2.469 117 S HA -0.140 4.332 4.470 0.002 0.000 0.238 117 S C 1.157 175.723 174.600 -0.057 0.000 0.998 117 S CA 0.594 58.729 58.200 -0.107 0.000 0.957 117 S CB 0.108 63.234 63.200 -0.124 0.000 0.764 117 S HN 0.393 nan 8.310 nan 0.000 0.514 118 D N 2.269 122.651 120.400 -0.031 0.000 2.144 118 D HA -0.036 4.605 4.640 0.002 0.000 0.199 118 D C 1.856 178.137 176.300 -0.032 0.000 0.984 118 D CA 1.647 55.630 54.000 -0.027 0.000 0.834 118 D CB -0.152 40.636 40.800 -0.019 0.000 0.955 118 D HN 0.773 nan 8.370 nan 0.000 0.465 119 I N -2.774 117.775 120.570 -0.035 0.000 4.288 119 I HA 0.200 4.371 4.170 0.002 0.000 0.331 119 I C -0.354 175.738 176.117 -0.041 0.000 1.322 119 I CA -0.185 61.095 61.300 -0.033 0.000 1.149 119 I CB 0.424 38.410 38.000 -0.025 0.000 1.112 119 I HN -0.301 nan 8.210 nan 0.000 0.403 120 Q N 2.052 121.817 119.800 -0.058 0.000 2.363 120 Q HA 0.366 4.708 4.340 0.002 0.000 0.265 120 Q C -0.043 175.901 176.000 -0.093 0.000 1.032 120 Q CA -0.420 55.342 55.803 -0.069 0.000 0.746 120 Q CB 2.429 31.123 28.738 -0.073 0.000 1.237 120 Q HN 0.173 nan 8.270 nan 0.000 0.475 121 K N 1.459 121.813 120.400 -0.078 0.000 2.147 121 K HA -0.192 4.129 4.320 0.002 0.000 0.205 121 K C 1.721 178.254 176.600 -0.111 0.000 1.049 121 K CA 1.110 57.346 56.287 -0.086 0.000 0.936 121 K CB 0.199 32.664 32.500 -0.059 0.000 0.722 121 K HN 0.343 nan 8.250 nan 0.000 0.446 122 K N 1.187 121.525 120.400 -0.103 0.000 2.209 122 K HA -0.118 4.203 4.320 0.002 0.000 0.204 122 K C 1.721 178.218 176.600 -0.173 0.000 1.048 122 K CA 0.821 57.043 56.287 -0.108 0.000 0.940 122 K CB 0.117 32.570 32.500 -0.078 0.000 0.729 122 K HN -0.091 nan 8.250 nan 0.000 0.451 123 V N 1.697 121.467 119.914 -0.240 0.000 2.392 123 V HA -0.262 3.860 4.120 0.002 0.000 0.249 123 V C 2.235 177.897 176.094 -0.720 0.000 1.059 123 V CA 1.579 63.621 62.300 -0.430 0.000 1.051 123 V CB -0.364 31.196 31.823 -0.439 0.000 0.658 123 V HN 0.357 nan 8.190 nan 0.000 0.455 124 L N -0.137 120.778 121.223 -0.515 0.000 2.093 124 L HA -0.140 4.202 4.340 0.002 0.000 0.208 124 L C 2.723 179.500 176.870 -0.155 0.000 1.085 124 L CA 1.757 56.372 54.840 -0.374 0.000 0.755 124 L CB -0.695 41.273 42.059 -0.151 0.000 0.904 124 L HN 0.441 nan 8.230 nan 0.000 0.435 125 S N -0.026 115.596 115.700 -0.130 0.000 2.368 125 S HA -0.215 4.256 4.470 0.002 0.000 0.225 125 S C 1.628 176.208 174.600 -0.034 0.000 1.030 125 S CA 1.684 59.848 58.200 -0.060 0.000 0.999 125 S CB -0.211 62.954 63.200 -0.057 0.000 0.844 125 S HN 0.389 nan 8.310 nan 0.000 0.459 126 D N 0.600 120.952 120.400 -0.080 0.000 2.149 126 D HA -0.068 4.573 4.640 0.002 0.000 0.198 126 D C 1.628 177.998 176.300 0.116 0.000 0.990 126 D CA 0.907 54.896 54.000 -0.017 0.000 0.839 126 D CB -0.485 40.278 40.800 -0.062 0.000 0.948 126 D HN 0.417 nan 8.370 nan 0.000 0.460 127 F N 1.303 121.250 119.950 -0.005 0.000 2.161 127 F HA -0.035 4.494 4.527 0.003 0.000 0.300 127 F C 2.604 178.399 175.800 -0.008 0.000 1.089 127 F CA 0.834 58.831 58.000 -0.005 0.000 1.282 127 F CB -1.320 37.671 39.000 -0.015 0.000 1.010 127 F HN -0.014 nan 8.300 nan 0.000 0.485 128 G N -0.223 108.679 108.800 0.170 0.000 2.421 128 G HA2 -0.250 3.712 3.960 0.002 0.000 0.216 128 G HA3 -0.250 3.712 3.960 0.002 0.000 0.216 128 G C 1.471 176.407 174.900 0.061 0.000 1.171 128 G CA 1.055 46.204 45.100 0.081 0.000 0.775 128 G HN 0.217 nan 8.290 nan 0.000 0.543 129 D N 0.108 120.544 120.400 0.061 0.000 2.104 129 D HA -0.101 4.541 4.640 0.002 0.000 0.194 129 D C 2.783 179.119 176.300 0.060 0.000 0.994 129 D CA 0.877 54.906 54.000 0.049 0.000 0.830 129 D CB -0.473 40.353 40.800 0.044 0.000 0.959 129 D HN 0.199 nan 8.370 nan 0.000 0.452 130 V N 0.802 120.773 119.914 0.094 0.000 2.358 130 V HA -0.186 3.935 4.120 0.002 0.000 0.246 130 V C 2.431 178.560 176.094 0.058 0.000 1.047 130 V CA 0.957 63.315 62.300 0.096 0.000 1.035 130 V CB -0.407 31.503 31.823 0.143 0.000 0.658 130 V HN 0.139 nan 8.190 nan 0.000 0.452 131 L N 0.085 121.337 121.223 0.049 0.000 2.046 131 L HA -0.146 4.196 4.340 0.002 0.000 0.208 131 L C 2.459 179.326 176.870 -0.006 0.000 1.077 131 L CA 2.423 57.267 54.840 0.008 0.000 0.747 131 L CB -1.002 41.064 42.059 0.012 0.000 0.896 131 L HN 0.349 nan 8.230 nan 0.000 0.432 132 T N 0.127 114.688 114.554 0.013 0.000 2.652 132 T HA -0.165 4.187 4.350 0.002 0.000 0.267 132 T C 1.710 176.403 174.700 -0.012 0.000 1.039 132 T CA 1.700 63.804 62.100 0.007 0.000 1.153 132 T CB -0.379 68.498 68.868 0.014 0.000 0.863 132 T HN 0.379 nan 8.240 nan 0.000 0.428 133 N N 0.706 119.405 118.700 -0.002 0.000 2.166 133 N HA -0.061 4.680 4.740 0.002 0.000 0.186 133 N C 2.078 177.560 175.510 -0.048 0.000 1.019 133 N CA 1.263 54.310 53.050 -0.006 0.000 0.856 133 N CB -0.765 37.738 38.487 0.027 0.000 0.993 133 N HN 0.367 nan 8.380 nan 0.000 0.426 134 T N 1.889 116.398 114.554 -0.076 0.000 2.737 134 T HA 0.041 4.392 4.350 0.002 0.000 0.265 134 T C 2.107 176.618 174.700 -0.315 0.000 1.038 134 T CA 0.633 62.599 62.100 -0.223 0.000 1.144 134 T CB -0.213 68.519 68.868 -0.227 0.000 0.866 134 T HN 0.131 nan 8.240 nan 0.000 0.434 135 L N 1.290 122.385 121.223 -0.214 0.000 2.141 135 L HA -0.065 4.276 4.340 0.002 0.000 0.209 135 L C 2.590 179.347 176.870 -0.188 0.000 1.094 135 L CA 0.945 55.657 54.840 -0.214 0.000 0.763 135 L CB -0.624 41.376 42.059 -0.099 0.000 0.908 135 L HN 0.266 nan 8.230 nan 0.000 0.437 136 N N 0.868 119.494 118.700 -0.123 0.000 2.120 136 N HA -0.222 4.519 4.740 0.002 0.000 0.188 136 N C 1.760 177.196 175.510 -0.123 0.000 1.024 136 N CA 1.261 54.254 53.050 -0.096 0.000 0.852 136 N CB -0.096 38.360 38.487 -0.051 0.000 1.003 136 N HN 0.190 nan 8.380 nan 0.000 0.424 137 L N 0.055 121.194 121.223 -0.140 0.000 2.027 137 L HA 0.082 4.423 4.340 0.002 0.000 0.206 137 L C 1.963 178.705 176.870 -0.214 0.000 1.074 137 L CA 1.439 56.200 54.840 -0.131 0.000 0.745 137 L CB -0.453 41.553 42.059 -0.088 0.000 0.898 137 L HN 0.241 nan 8.230 nan 0.000 0.433 138 L N -0.901 120.101 121.223 -0.368 0.000 2.095 138 L HA -0.023 4.318 4.340 0.002 0.000 0.204 138 L C 0.778 177.182 176.870 -0.776 0.000 1.080 138 L CA 0.118 54.596 54.840 -0.604 0.000 0.759 138 L CB -0.241 41.334 42.059 -0.807 0.000 0.914 138 L HN 0.097 nan 8.230 nan 0.000 0.439 139 L N 1.716 122.604 121.223 -0.557 0.000 2.418 139 L HA 0.159 4.500 4.340 0.002 0.000 0.274 139 L C -2.041 174.680 176.870 -0.249 0.000 1.135 139 L CA -1.739 52.840 54.840 -0.434 0.000 0.870 139 L CB 0.101 41.999 42.059 -0.269 0.000 1.154 139 L HN -0.107 nan 8.230 nan 0.000 0.462 140 P HA 0.151 nan 4.420 nan 0.000 0.274 140 P C -0.608 176.642 177.300 -0.084 0.000 1.256 140 P CA -0.690 62.359 63.100 -0.085 0.000 0.795 140 P CB 0.469 32.163 31.700 -0.011 0.000 1.038 141 N N -0.250 118.404 118.700 -0.077 0.000 2.340 141 N HA 0.371 5.113 4.740 0.002 0.000 0.236 141 N C 0.958 176.411 175.510 -0.095 0.000 1.296 141 N CA 1.371 54.360 53.050 -0.102 0.000 0.896 141 N CB -0.293 38.141 38.487 -0.089 0.000 1.127 141 N HN 0.767 nan 8.380 nan 0.000 0.442 142 G N 0.277 108.991 108.800 -0.142 0.000 2.416 142 G HA2 -0.158 3.803 3.960 0.002 0.000 0.203 142 G HA3 -0.158 3.803 3.960 0.002 0.000 0.203 142 G C -1.494 173.354 174.900 -0.086 0.000 1.227 142 G CA -0.636 44.404 45.100 -0.100 0.000 1.041 142 G HN 0.468 nan 8.290 nan 0.000 0.546 143 E N 1.644 121.832 120.200 -0.020 0.000 2.092 143 E HA 0.418 4.769 4.350 0.002 0.000 0.271 143 E C -0.193 176.401 176.600 -0.010 0.000 0.919 143 E CA -0.389 56.020 56.400 0.014 0.000 0.760 143 E CB 0.814 30.536 29.700 0.036 0.000 1.106 143 E HN 0.480 nan 8.360 nan 0.000 0.408 144 N N 0.903 119.583 118.700 -0.033 0.000 2.443 144 N HA 0.385 5.127 4.740 0.002 0.000 0.295 144 N C -0.909 174.545 175.510 -0.092 0.000 1.076 144 N CA -0.381 52.636 53.050 -0.056 0.000 0.919 144 N CB 1.459 39.891 38.487 -0.091 0.000 1.176 144 N HN 0.089 nan 8.380 nan 0.000 0.487 145 T N 1.832 116.344 114.554 -0.070 0.000 2.791 145 T HA 0.457 4.809 4.350 0.002 0.000 0.288 145 T C -0.486 174.154 174.700 -0.100 0.000 0.999 145 T CA -0.395 61.653 62.100 -0.087 0.000 0.952 145 T CB 0.287 69.149 68.868 -0.011 0.000 0.938 145 T HN 0.240 nan 8.240 nan 0.000 0.444 146 I N 3.184 123.630 120.570 -0.206 0.000 2.328 146 I HA 0.547 4.718 4.170 0.002 0.000 0.287 146 I C 0.420 176.544 176.117 0.012 0.000 1.012 146 I CA -0.514 60.702 61.300 -0.140 0.000 1.195 146 I CB 1.276 39.078 38.000 -0.329 0.000 1.350 146 I HN 0.670 nan 8.210 nan 0.000 0.464 147 A N 6.831 129.692 122.820 0.069 0.000 2.289 147 A HA 0.800 5.122 4.320 0.002 0.000 0.298 147 A C -0.007 177.677 177.584 0.167 0.000 1.208 147 A CA -0.397 51.706 52.037 0.111 0.000 0.845 147 A CB 0.609 19.658 19.000 0.082 0.000 1.125 147 A HN 0.666 nan 8.150 nan 0.000 0.517 151 G N -2.491 106.301 108.800 -0.014 0.000 2.603 151 G HA2 0.305 4.266 3.960 0.002 0.000 0.686 151 G HA3 0.305 4.266 3.960 0.002 0.000 0.686 151 G C 0.753 175.654 174.900 0.001 0.000 1.286 151 G CA 0.629 45.726 45.100 -0.004 0.000 0.871 151 G HN 1.470 nan 8.290 nan 0.000 0.568 152 T N 0.740 115.304 114.554 0.016 0.000 2.708 152 T HA 0.019 4.370 4.350 0.002 0.000 0.266 152 T C 2.021 176.731 174.700 0.018 0.000 1.037 152 T CA 2.194 64.305 62.100 0.018 0.000 1.146 152 T CB -0.465 68.422 68.868 0.032 0.000 0.865 152 T HN 0.892 nan 8.240 nan 0.000 0.435 158 A N 0.331 123.129 122.820 -0.037 0.000 1.908 158 A HA -0.197 4.124 4.320 0.002 0.000 0.218 158 A C 1.775 179.309 177.584 -0.083 0.000 1.181 158 A CA 2.156 54.141 52.037 -0.086 0.000 0.627 158 A CB -0.377 18.554 19.000 -0.114 0.000 0.818 158 A HN 0.577 nan 8.150 nan 0.000 0.445 159 E N 0.541 120.705 120.200 -0.060 0.000 2.265 159 E HA -0.072 4.279 4.350 0.002 0.000 0.196 159 E C 0.251 176.826 176.600 -0.041 0.000 0.996 159 E CA 0.471 56.839 56.400 -0.053 0.000 0.832 159 E CB -0.193 29.482 29.700 -0.041 0.000 0.756 159 E HN 0.607 nan 8.360 nan 0.000 0.491 163 S N -1.070 114.640 115.700 0.017 0.000 2.549 163 S HA 0.399 4.871 4.470 0.002 0.000 0.283 163 S C 0.975 175.597 174.600 0.037 0.000 1.320 163 S CA -0.154 58.063 58.200 0.029 0.000 1.058 163 S CB 0.219 63.434 63.200 0.025 0.000 0.882 163 S HN 0.496 nan 8.310 nan 0.000 0.498 164 L N 2.353 123.612 121.223 0.060 0.000 2.948 164 L HA 0.400 4.741 4.340 0.002 0.000 0.259 164 L C 0.559 177.462 176.870 0.055 0.000 1.136 164 L CA -0.108 54.766 54.840 0.056 0.000 0.959 164 L CB 0.076 42.188 42.059 0.089 0.000 1.370 164 L HN 0.500 nan 8.230 nan 0.000 0.552 165 E N 1.588 121.836 120.200 0.081 0.000 2.338 165 E HA 0.260 4.611 4.350 0.002 0.000 0.272 165 E C -0.032 176.610 176.600 0.070 0.000 1.029 165 E CA 0.151 56.609 56.400 0.096 0.000 0.872 165 E CB 0.876 30.651 29.700 0.125 0.000 1.015 165 E HN 0.195 nan 8.360 nan 0.000 0.417 166 T N -0.115 114.477 114.554 0.064 0.000 2.804 166 T HA 0.321 4.673 4.350 0.002 0.000 0.290 166 T C 0.745 175.488 174.700 0.072 0.000 1.099 166 T CA -0.695 61.429 62.100 0.041 0.000 1.011 166 T CB 0.901 69.765 68.868 -0.008 0.000 1.291 166 T HN 0.443 nan 8.240 nan 0.000 0.523 167 E N 0.300 120.533 120.200 0.055 0.000 2.097 167 E HA -0.134 4.218 4.350 0.002 0.000 0.196 167 E C 1.691 178.305 176.600 0.024 0.000 1.000 167 E CA 1.347 57.802 56.400 0.091 0.000 0.804 167 E CB -0.063 29.665 29.700 0.047 0.000 0.740 167 E HN 0.533 nan 8.360 nan 0.000 0.454 168 K N -0.204 120.124 120.400 -0.119 0.000 2.354 168 K HA 0.125 4.446 4.320 0.002 0.000 0.194 168 K C 0.718 177.059 176.600 -0.430 0.000 1.045 168 K CA -0.078 56.068 56.287 -0.236 0.000 1.026 168 K CB 0.584 33.013 32.500 -0.119 0.000 0.866 168 K HN -0.130 nan 8.250 nan 0.000 0.530 169 R N 1.346 121.615 120.500 -0.384 0.000 2.360 169 R HA 0.201 4.542 4.340 0.002 0.000 0.318 169 R C -1.473 174.672 176.300 -0.259 0.000 0.950 169 R CA -0.354 55.558 56.100 -0.313 0.000 0.837 169 R CB 0.598 30.814 30.300 -0.140 0.000 1.165 169 R HN 0.122 nan 8.270 nan 0.000 0.458 170 H N 2.691 121.750 119.070 -0.018 0.000 2.587 170 H HA 0.288 4.845 4.556 0.002 0.000 0.325 170 H C -0.870 174.435 175.328 -0.038 0.000 1.012 170 H CA -0.921 55.120 56.048 -0.011 0.000 1.213 170 H CB 1.492 31.250 29.762 -0.007 0.000 1.431 170 H HN 0.560 nan 8.280 nan 0.000 0.492 171 N N 2.854 121.599 118.700 0.074 0.000 2.421 171 N HA 0.314 5.056 4.740 0.002 0.000 0.285 171 N C -1.337 174.113 175.510 -0.101 0.000 1.027 171 N CA -0.783 52.209 53.050 -0.096 0.000 0.918 171 N CB 1.865 40.252 38.487 -0.166 0.000 1.152 171 N HN 0.263 nan 8.380 nan 0.000 0.485 172 L N 3.124 124.225 121.223 -0.204 0.000 2.313 172 L HA 0.581 4.923 4.340 0.002 0.000 0.283 172 L C -1.663 175.059 176.870 -0.247 0.000 1.013 172 L CA -0.445 54.342 54.840 -0.088 0.000 0.816 172 L CB 0.406 42.454 42.059 -0.019 0.000 1.236 172 L HN 0.417 nan 8.230 nan 0.000 0.419 173 F N 5.204 125.216 119.950 0.102 0.000 2.436 173 F HA 0.693 5.222 4.527 0.002 0.000 0.340 173 F C 0.142 176.010 175.800 0.113 0.000 1.113 173 F CA -0.638 57.420 58.000 0.097 0.000 1.022 173 F CB 1.827 40.879 39.000 0.086 0.000 1.128 173 F HN 0.383 nan 8.300 nan 0.000 0.466 174 V N 0.914 120.962 119.914 0.223 0.000 3.007 174 V HA 0.714 4.836 4.120 0.002 0.000 0.311 174 V C -2.863 173.310 176.094 0.133 0.000 1.120 174 V CA -2.910 59.484 62.300 0.157 0.000 0.980 174 V CB 2.044 33.925 31.823 0.097 0.000 1.033 174 V HN 0.455 nan 8.190 nan 0.000 0.429 175 P HA 0.245 nan 4.420 nan 0.000 0.271 175 P C 0.450 177.802 177.300 0.086 0.000 1.216 175 P CA 0.298 63.446 63.100 0.079 0.000 0.776 175 P CB 1.669 33.394 31.700 0.042 0.000 0.881 176 A N 3.869 126.756 122.820 0.112 0.000 2.016 176 A HA 0.017 4.338 4.320 0.002 0.000 0.217 176 A C 1.004 178.650 177.584 0.104 0.000 1.162 176 A CA 1.113 53.224 52.037 0.123 0.000 0.662 176 A CB -0.117 19.015 19.000 0.219 0.000 0.812 176 A HN 0.419 nan 8.150 nan 0.000 0.450 177 R N -1.583 118.975 120.500 0.098 0.000 2.698 177 R HA 0.518 4.859 4.340 0.002 0.000 0.275 177 R C -0.303 176.026 176.300 0.049 0.000 1.001 177 R CA 0.054 56.197 56.100 0.072 0.000 0.896 177 R CB 1.448 31.798 30.300 0.083 0.000 1.218 177 R HN 0.233 nan 8.270 nan 0.000 0.462 178 G N -1.294 107.531 108.800 0.041 0.000 2.509 178 G HA2 0.470 4.431 3.960 0.002 0.000 0.328 178 G HA3 0.470 4.431 3.960 0.002 0.000 0.328 178 G C 0.284 175.197 174.900 0.022 0.000 1.194 178 G CA -0.208 44.914 45.100 0.037 0.000 0.967 178 G HN 0.725 nan 8.290 nan 0.000 0.488 179 G N -0.704 108.109 108.800 0.021 0.000 2.246 179 G HA2 -0.218 3.744 3.960 0.002 0.000 0.273 179 G HA3 -0.218 3.744 3.960 0.002 0.000 0.273 179 G C 0.796 175.695 174.900 -0.002 0.000 1.055 179 G CA 0.323 45.425 45.100 0.004 0.000 0.851 179 G HN 0.474 nan 8.290 nan 0.000 0.500 180 I N -0.253 120.323 120.570 0.010 0.000 2.852 180 I HA 0.178 4.349 4.170 0.002 0.000 0.264 180 I C 2.298 178.430 176.117 0.025 0.000 1.179 180 I CA 1.913 63.222 61.300 0.015 0.000 1.480 180 I CB -0.849 37.159 38.000 0.013 0.000 1.111 180 I HN 1.242 nan 8.210 nan 0.000 0.441 181 G N 1.232 110.044 108.800 0.020 0.000 2.141 181 G HA2 -0.179 3.782 3.960 0.002 0.000 0.231 181 G HA3 -0.179 3.782 3.960 0.002 0.000 0.231 181 G C 0.190 175.100 174.900 0.017 0.000 0.984 181 G CA -0.237 44.876 45.100 0.021 0.000 0.660 181 G HN 0.318 nan 8.290 nan 0.000 0.525 182 E N 0.210 120.419 120.200 0.014 0.000 2.371 182 E HA 0.604 4.955 4.350 0.002 0.000 0.257 182 E C 0.938 177.542 176.600 0.007 0.000 1.134 182 E CA 0.285 56.690 56.400 0.009 0.000 0.919 182 E CB 1.068 30.772 29.700 0.006 0.000 1.025 182 E HN 0.739 nan 8.360 nan 0.000 0.438 183 A N 0.906 123.729 122.820 0.004 0.000 2.366 183 A HA 0.154 4.475 4.320 0.002 0.000 0.249 183 A C 1.519 179.104 177.584 0.002 0.000 1.084 183 A CA 0.050 52.090 52.037 0.004 0.000 0.794 183 A CB 0.165 19.166 19.000 0.002 0.000 1.034 183 A HN 0.493 nan 8.150 nan 0.000 0.491 184 V N 0.091 120.007 119.914 0.004 0.000 2.380 184 V HA -0.254 3.867 4.120 0.002 0.000 0.251 184 V C 2.171 178.259 176.094 -0.010 0.000 1.063 184 V CA 2.751 65.051 62.300 0.001 0.000 1.055 184 V CB -1.842 29.985 31.823 0.007 0.000 0.657 184 V HN 1.165 nan 8.190 nan 0.000 0.455 185 S N 1.673 117.368 115.700 -0.008 0.000 2.419 185 S HA -0.074 4.397 4.470 0.002 0.000 0.233 185 S C 1.599 176.188 174.600 -0.019 0.000 1.016 185 S CA 1.380 59.571 58.200 -0.014 0.000 0.974 185 S CB -0.409 62.786 63.200 -0.009 0.000 0.786 185 S HN 1.423 nan 8.310 nan 0.000 0.492 186 V N -0.879 119.027 119.914 -0.013 0.000 3.252 186 V HA 0.339 4.461 4.120 0.002 0.000 0.320 186 V C 0.248 176.333 176.094 -0.014 0.000 1.459 186 V CA -0.523 61.769 62.300 -0.014 0.000 1.095 186 V CB -0.922 30.900 31.823 -0.003 0.000 0.997 186 V HN 0.594 nan 8.190 nan 0.000 0.469 187 Q N 0.804 120.595 119.800 -0.016 0.000 2.394 187 Q HA 0.616 4.958 4.340 0.002 0.000 0.248 187 Q C 1.381 177.368 176.000 -0.022 0.000 0.992 187 Q CA 0.346 56.141 55.803 -0.014 0.000 0.888 187 Q CB 1.812 30.545 28.738 -0.009 0.000 1.257 187 Q HN 0.302 nan 8.270 nan 0.000 0.462 188 A N 3.406 126.219 122.820 -0.011 0.000 1.940 188 A HA -0.285 4.037 4.320 0.002 0.000 0.219 188 A C 1.734 179.305 177.584 -0.021 0.000 1.176 188 A CA 1.976 54.011 52.037 -0.004 0.000 0.631 188 A CB -1.022 17.992 19.000 0.022 0.000 0.814 188 A HN 1.023 nan 8.150 nan 0.000 0.446 189 N N -0.207 118.470 118.700 -0.038 0.000 2.061 189 N HA -0.146 4.595 4.740 0.002 0.000 0.193 189 N C 1.954 177.389 175.510 -0.125 0.000 1.030 189 N CA 1.529 54.537 53.050 -0.071 0.000 0.856 189 N CB -0.129 38.302 38.487 -0.094 0.000 1.023 189 N HN 0.463 nan 8.380 nan 0.000 0.424 190 S N 0.590 116.227 115.700 -0.106 0.000 2.368 190 S HA -0.069 4.402 4.470 0.002 0.000 0.224 190 S C 1.887 176.392 174.600 -0.158 0.000 1.029 190 S CA 0.749 58.869 58.200 -0.133 0.000 0.988 190 S CB -0.151 63.000 63.200 -0.081 0.000 0.838 190 S HN 0.186 nan 8.310 nan 0.000 0.462 191 I N 1.990 122.494 120.570 -0.111 0.000 2.226 191 I HA -0.151 4.021 4.170 0.002 0.000 0.245 191 I C 2.416 178.436 176.117 -0.161 0.000 1.100 191 I CA 1.117 62.350 61.300 -0.112 0.000 1.374 191 I CB -0.712 37.254 38.000 -0.057 0.000 1.057 191 I HN 0.137 nan 8.210 nan 0.000 0.413 192 S N 0.395 116.021 115.700 -0.124 0.000 2.370 192 S HA -0.204 4.268 4.470 0.002 0.000 0.226 192 S C 2.245 176.675 174.600 -0.284 0.000 1.033 192 S CA 1.341 59.490 58.200 -0.085 0.000 1.011 192 S CB -0.597 62.638 63.200 0.059 0.000 0.852 192 S HN 0.558 nan 8.310 nan 0.000 0.457 193 A N 1.342 123.833 122.820 -0.547 0.000 1.898 193 A HA 0.108 4.429 4.320 0.002 0.000 0.216 193 A C 1.412 178.722 177.584 -0.457 0.000 1.181 193 A CA 0.743 52.211 52.037 -0.949 0.000 0.620 193 A CB -0.673 17.665 19.000 -1.103 0.000 0.819 193 A HN 0.293 nan 8.150 nan 0.000 0.442 197 N N 0.792 119.451 118.700 -0.069 0.000 2.043 197 N HA -0.158 4.584 4.740 0.002 0.000 0.193 197 N C 1.549 177.035 175.510 -0.040 0.000 1.037 197 N CA 2.117 55.151 53.050 -0.027 0.000 0.851 197 N CB -0.073 38.388 38.487 -0.043 0.000 1.027 197 N HN 0.329 nan 8.380 nan 0.000 0.422 198 K N -0.642 119.704 120.400 -0.089 0.000 2.211 198 K HA -0.010 4.311 4.320 0.002 0.000 0.203 198 K C 1.776 178.353 176.600 -0.039 0.000 1.050 198 K CA 1.511 57.759 56.287 -0.066 0.000 0.945 198 K CB -0.633 31.814 32.500 -0.089 0.000 0.732 198 K HN 0.584 nan 8.250 nan 0.000 0.451 199 T N -3.308 111.220 114.554 -0.042 0.000 3.081 199 T HA 0.201 4.552 4.350 0.002 0.000 0.250 199 T C 1.326 176.074 174.700 0.080 0.000 1.100 199 T CA 0.688 62.809 62.100 0.034 0.000 1.038 199 T CB 0.293 69.221 68.868 0.100 0.000 0.962 199 T HN 0.291 nan 8.240 nan 0.000 0.516 200 G N 0.390 109.232 108.800 0.070 0.000 2.159 200 G HA2 -0.069 3.892 3.960 0.002 0.000 0.256 200 G HA3 -0.069 3.892 3.960 0.002 0.000 0.256 200 G C 0.509 175.486 174.900 0.129 0.000 0.977 200 G CA -0.029 45.122 45.100 0.085 0.000 0.652 200 G HN 1.005 nan 8.290 nan 0.000 0.531 201 G N -0.827 108.091 108.800 0.198 0.000 2.574 201 G HA2 0.606 4.567 3.960 0.002 0.000 0.248 201 G HA3 0.606 4.567 3.960 0.002 0.000 0.248 201 G C -0.115 174.930 174.900 0.243 0.000 1.422 201 G CA -0.236 45.022 45.100 0.263 0.000 1.051 201 G HN 0.352 nan 8.290 nan 0.000 0.560 202 N N -1.763 117.110 118.700 0.289 0.000 2.509 202 N HA 0.512 5.253 4.740 0.002 0.000 0.280 202 N C -1.675 174.058 175.510 0.371 0.000 1.306 202 N CA -0.325 52.867 53.050 0.237 0.000 0.782 202 N CB 2.420 40.961 38.487 0.091 0.000 1.493 202 N HN 0.643 nan 8.380 nan 0.000 0.498 203 Y N -1.590 118.798 120.300 0.147 0.000 2.581 203 Y HA 0.690 5.241 4.550 0.002 0.000 0.345 203 Y C -1.122 174.830 175.900 0.086 0.000 1.036 203 Y CA -1.044 57.143 58.100 0.144 0.000 1.042 203 Y CB 1.463 39.993 38.460 0.117 0.000 1.289 203 Y HN 0.105 nan 8.280 nan 0.000 0.471 204 R N 2.210 122.794 120.500 0.141 0.000 2.483 204 R HA 0.658 5.000 4.340 0.002 0.000 0.303 204 R C -0.945 175.425 176.300 0.116 0.000 0.987 204 R CA -0.912 55.206 56.100 0.030 0.000 0.881 204 R CB 1.790 32.104 30.300 0.023 0.000 1.177 204 R HN 1.007 nan 8.270 nan 0.000 0.451 205 A N 3.067 125.923 122.820 0.061 0.000 2.371 205 A HA 0.356 4.678 4.320 0.002 0.000 0.257 205 A C -0.292 177.121 177.584 -0.285 0.000 1.089 205 A CA -0.439 51.500 52.037 -0.163 0.000 0.794 205 A CB 0.406 19.117 19.000 -0.482 0.000 1.029 205 A HN 0.553 nan 8.150 nan 0.000 0.488 206 L N 2.317 123.402 121.223 -0.229 0.000 2.255 206 L HA 0.411 4.753 4.340 0.002 0.000 0.289 206 L C -0.997 175.775 176.870 -0.163 0.000 1.046 206 L CA 0.000 54.771 54.840 -0.115 0.000 0.816 206 L CB 0.082 42.129 42.059 -0.020 0.000 1.197 206 L HN 0.591 nan 8.230 nan 0.000 0.427 207 Y N 4.879 125.216 120.300 0.062 0.000 2.830 207 Y HA 0.354 4.906 4.550 0.002 0.000 0.371 207 Y C -0.099 175.833 175.900 0.053 0.000 1.246 207 Y CA -0.293 57.840 58.100 0.056 0.000 1.890 207 Y CB 0.313 38.801 38.460 0.046 0.000 1.995 207 Y HN 0.316 nan 8.280 nan 0.000 0.430 208 V N 2.766 122.761 119.914 0.134 0.000 2.409 208 V HA 0.338 4.459 4.120 0.002 0.000 0.291 208 V C -2.084 174.068 176.094 0.097 0.000 1.020 208 V CA -2.486 59.886 62.300 0.119 0.000 0.848 208 V CB 1.726 33.613 31.823 0.108 0.000 0.990 208 V HN 0.311 nan 8.190 nan 0.000 0.430 209 P HA 0.109 nan 4.420 nan 0.000 0.267 209 P C 0.811 178.142 177.300 0.052 0.000 1.200 209 P CA -0.077 63.067 63.100 0.074 0.000 0.772 209 P CB 0.750 32.491 31.700 0.068 0.000 0.855 210 E N 0.556 120.780 120.200 0.040 0.000 2.204 210 E HA -0.131 4.220 4.350 0.002 0.000 0.194 210 E C 0.083 176.697 176.600 0.022 0.000 0.989 210 E CA 1.312 57.729 56.400 0.027 0.000 0.824 210 E CB 0.166 29.879 29.700 0.022 0.000 0.756 210 E HN 0.524 nan 8.360 nan 0.000 0.477 211 Q N 0.238 120.053 119.800 0.025 0.000 2.330 211 Q HA 0.400 4.741 4.340 0.002 0.000 0.269 211 Q C -0.925 175.090 176.000 0.026 0.000 1.022 211 Q CA -0.558 55.256 55.803 0.019 0.000 0.796 211 Q CB 1.697 30.445 28.738 0.016 0.000 1.271 211 Q HN -0.057 nan 8.270 nan 0.000 0.450 212 L N -0.759 120.476 121.223 0.021 0.000 2.479 212 L HA 0.876 5.217 4.340 0.002 0.000 0.255 212 L C -0.440 176.447 176.870 0.027 0.000 1.026 212 L CA -1.156 53.705 54.840 0.035 0.000 0.842 212 L CB 0.916 43.012 42.059 0.061 0.000 1.444 212 L HN 0.531 nan 8.230 nan 0.000 0.409 213 S N -0.279 115.448 115.700 0.045 0.000 2.690 213 S HA 0.598 5.069 4.470 0.002 0.000 0.291 213 S C 0.790 175.435 174.600 0.075 0.000 1.138 213 S CA -0.723 57.503 58.200 0.043 0.000 1.013 213 S CB 1.795 65.019 63.200 0.040 0.000 1.053 213 S HN 0.688 nan 8.310 nan 0.000 0.539 214 R N 0.995 121.534 120.500 0.066 0.000 2.105 214 R HA -0.102 4.239 4.340 0.002 0.000 0.239 214 R C 1.962 178.340 176.300 0.129 0.000 1.135 214 R CA 1.987 58.151 56.100 0.107 0.000 0.967 214 R CB -0.810 29.532 30.300 0.070 0.000 0.861 214 R HN 0.825 nan 8.270 nan 0.000 0.442 215 E N -0.549 119.700 120.200 0.081 0.000 2.051 215 E HA -0.135 4.216 4.350 0.002 0.000 0.192 215 E C 1.963 178.604 176.600 0.068 0.000 0.991 215 E CA 1.810 58.247 56.400 0.062 0.000 0.799 215 E CB -0.213 29.512 29.700 0.042 0.000 0.748 215 E HN 0.243 nan 8.360 nan 0.000 0.449 216 T N 0.342 114.946 114.554 0.083 0.000 2.746 216 T HA -0.204 4.147 4.350 0.002 0.000 0.267 216 T C 1.566 176.336 174.700 0.117 0.000 1.039 216 T CA 1.289 63.440 62.100 0.085 0.000 1.142 216 T CB -0.453 68.467 68.868 0.086 0.000 0.866 216 T HN 0.291 nan 8.240 nan 0.000 0.444 217 Y N 2.398 122.707 120.300 0.016 0.000 2.097 217 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 217 Y C 2.418 178.325 175.900 0.013 0.000 1.152 217 Y CA 1.418 59.527 58.100 0.015 0.000 1.136 217 Y CB -0.239 38.227 38.460 0.010 0.000 0.975 217 Y HN 0.095 nan 8.280 nan 0.000 0.498 218 N N -0.015 118.638 118.700 -0.078 0.000 2.149 218 N HA -0.183 4.559 4.740 0.002 0.000 0.188 218 N C 1.918 177.348 175.510 -0.134 0.000 1.019 218 N CA 1.710 54.665 53.050 -0.158 0.000 0.857 218 N CB -0.531 37.938 38.487 -0.030 0.000 0.997 218 N HN 0.343 nan 8.380 nan 0.000 0.426 219 S N 0.804 116.466 115.700 -0.063 0.000 2.355 219 S HA 0.033 4.504 4.470 0.002 0.000 0.222 219 S C 2.098 176.665 174.600 -0.055 0.000 1.031 219 S CA 0.602 58.777 58.200 -0.042 0.000 0.993 219 S CB -0.297 62.898 63.200 -0.008 0.000 0.859 219 S HN 0.249 nan 8.310 nan 0.000 0.453 220 L N 1.159 122.349 121.223 -0.055 0.000 2.131 220 L HA -0.038 4.303 4.340 0.002 0.000 0.210 220 L C 2.119 178.937 176.870 -0.086 0.000 1.092 220 L CA 0.847 55.664 54.840 -0.039 0.000 0.759 220 L CB -0.550 41.516 42.059 0.012 0.000 0.903 220 L HN 0.288 nan 8.230 nan 0.000 0.435 221 L N -0.675 120.433 121.223 -0.191 0.000 2.275 221 L HA -0.169 4.172 4.340 0.002 0.000 0.215 221 L C 2.289 179.091 176.870 -0.114 0.000 1.119 221 L CA 0.682 55.402 54.840 -0.201 0.000 0.790 221 L CB -0.314 41.532 42.059 -0.355 0.000 0.919 221 L HN 0.374 nan 8.230 nan 0.000 0.443 222 Q N -0.385 119.361 119.800 -0.090 0.000 2.403 222 Q HA 0.075 4.417 4.340 0.002 0.000 0.203 222 Q C 0.137 176.116 176.000 -0.034 0.000 0.932 222 Q CA 0.353 56.123 55.803 -0.055 0.000 0.945 222 Q CB 0.222 28.931 28.738 -0.048 0.000 1.045 222 Q HN 0.375 nan 8.270 nan 0.000 0.511 223 E N 1.670 121.852 120.200 -0.030 0.000 2.257 223 E HA 0.073 4.424 4.350 0.002 0.000 0.278 223 E C -1.721 174.877 176.600 -0.004 0.000 1.049 223 E CA -1.896 54.497 56.400 -0.011 0.000 0.876 223 E CB 1.139 30.838 29.700 -0.000 0.000 1.035 223 E HN -0.042 nan 8.360 nan 0.000 0.419 224 P HA -0.204 nan 4.420 nan 0.000 0.217 224 P C 1.469 178.778 177.300 0.016 0.000 1.148 224 P CA 1.495 64.598 63.100 0.005 0.000 0.828 224 P CB 0.264 31.965 31.700 0.003 0.000 0.783 225 S N -1.077 114.636 115.700 0.022 0.000 2.368 225 S HA -0.123 4.348 4.470 0.002 0.000 0.224 225 S C 1.962 176.597 174.600 0.058 0.000 1.029 225 S CA 1.051 59.276 58.200 0.041 0.000 0.988 225 S CB -1.404 61.823 63.200 0.046 0.000 0.838 225 S HN -0.067 nan 8.310 nan 0.000 0.462 226 I N 2.350 122.952 120.570 0.053 0.000 2.252 226 I HA -0.137 4.035 4.170 0.002 0.000 0.245 226 I C 2.858 178.995 176.117 0.034 0.000 1.102 226 I CA 1.366 62.699 61.300 0.055 0.000 1.385 226 I CB -1.545 36.479 38.000 0.041 0.000 1.064 226 I HN 0.448 nan 8.210 nan 0.000 0.414 227 Q N 0.335 120.145 119.800 0.017 0.000 2.135 227 Q HA -0.262 4.080 4.340 0.002 0.000 0.204 227 Q C 2.142 178.156 176.000 0.023 0.000 0.981 227 Q CA 1.788 57.597 55.803 0.011 0.000 0.856 227 Q CB -0.174 28.565 28.738 0.002 0.000 0.902 227 Q HN 0.515 nan 8.270 nan 0.000 0.425 228 E N 0.100 120.318 120.200 0.030 0.000 2.077 228 E HA -0.188 4.163 4.350 0.002 0.000 0.193 228 E C 1.885 178.511 176.600 0.043 0.000 0.989 228 E CA 1.353 57.775 56.400 0.037 0.000 0.800 228 E CB 0.169 29.890 29.700 0.035 0.000 0.746 228 E HN 0.146 nan 8.360 nan 0.000 0.452 229 V N 1.119 121.060 119.914 0.045 0.000 2.379 229 V HA -0.228 3.893 4.120 0.002 0.000 0.245 229 V C 2.420 178.536 176.094 0.037 0.000 1.044 229 V CA 1.324 63.651 62.300 0.045 0.000 1.036 229 V CB -0.421 31.432 31.823 0.049 0.000 0.664 229 V HN 0.334 nan 8.190 nan 0.000 0.453 230 L N -0.156 121.085 121.223 0.030 0.000 2.079 230 L HA -0.189 4.153 4.340 0.002 0.000 0.210 230 L C 2.607 179.474 176.870 -0.005 0.000 1.081 230 L CA 1.902 56.751 54.840 0.016 0.000 0.752 230 L CB -0.958 41.110 42.059 0.015 0.000 0.896 230 L HN 0.359 nan 8.230 nan 0.000 0.433 231 T N 0.078 114.639 114.554 0.011 0.000 2.777 231 T HA -0.120 4.231 4.350 0.002 0.000 0.266 231 T C 1.987 176.722 174.700 0.058 0.000 1.040 231 T CA 1.034 63.143 62.100 0.015 0.000 1.141 231 T CB -0.207 68.706 68.868 0.076 0.000 0.868 231 T HN 0.169 nan 8.240 nan 0.000 0.444 232 L N 0.353 121.625 121.223 0.081 0.000 2.012 232 L HA -0.106 4.235 4.340 0.002 0.000 0.210 232 L C 2.436 179.340 176.870 0.057 0.000 1.073 232 L CA 1.365 56.261 54.840 0.093 0.000 0.748 232 L CB -0.594 41.504 42.059 0.064 0.000 0.891 232 L HN 0.267 nan 8.230 nan 0.000 0.431 233 I N -0.421 120.162 120.570 0.022 0.000 2.226 233 I HA -0.315 3.856 4.170 0.002 0.000 0.245 233 I C 2.766 178.857 176.117 -0.043 0.000 1.100 233 I CA 1.618 62.921 61.300 0.005 0.000 1.374 233 I CB -0.385 37.621 38.000 0.010 0.000 1.057 233 I HN 0.365 nan 8.210 nan 0.000 0.413 234 S N -0.197 115.434 115.700 -0.115 0.000 2.419 234 S HA -0.207 4.264 4.470 0.002 0.000 0.233 234 S C 1.643 176.059 174.600 -0.307 0.000 1.016 234 S CA 1.122 59.179 58.200 -0.238 0.000 0.974 234 S CB -0.501 62.491 63.200 -0.348 0.000 0.786 234 S HN 0.488 nan 8.310 nan 0.000 0.492 235 H N 1.345 120.409 119.070 -0.010 0.000 2.520 235 H HA 0.566 5.124 4.556 0.003 0.000 0.284 235 H C 0.871 176.190 175.328 -0.015 0.000 1.037 235 H CA 0.082 56.122 56.048 -0.014 0.000 1.168 235 H CB -0.449 29.308 29.762 -0.009 0.000 1.497 235 H HN 0.552 nan 8.280 nan 0.000 0.547 236 A N 2.259 125.113 122.820 0.056 0.000 2.540 236 A HA -0.047 4.274 4.320 0.002 0.000 0.239 236 A C 1.368 178.969 177.584 0.028 0.000 1.061 236 A CA 0.018 52.075 52.037 0.034 0.000 0.758 236 A CB 0.164 19.174 19.000 0.016 0.000 0.991 236 A HN 0.556 nan 8.150 nan 0.000 0.502 237 N N 0.736 119.456 118.700 0.035 0.000 2.236 237 N HA 0.065 4.806 4.740 0.002 0.000 0.196 237 N C -0.214 175.350 175.510 0.089 0.000 1.114 237 N CA 0.321 53.394 53.050 0.037 0.000 0.859 237 N CB -0.016 38.509 38.487 0.064 0.000 0.982 237 N HN 0.516 nan 8.380 nan 0.000 0.493 238 C N 0.388 119.738 119.300 0.083 0.000 2.783 238 C HA 0.749 5.211 4.460 0.002 0.000 0.312 238 C C -1.350 173.692 174.990 0.087 0.000 1.182 238 C CA -0.373 58.714 59.018 0.116 0.000 1.432 238 C CB 1.069 28.870 27.740 0.103 0.000 1.933 238 C HN 0.059 nan 8.230 nan 0.000 0.473 239 V N 5.322 125.310 119.914 0.124 0.000 2.638 239 V HA 0.694 4.815 4.120 0.002 0.000 0.306 239 V C -0.656 175.582 176.094 0.241 0.000 1.052 239 V CA -0.420 61.985 62.300 0.175 0.000 0.885 239 V CB 1.917 33.838 31.823 0.164 0.000 0.999 239 V HN 0.771 nan 8.190 nan 0.000 0.424 240 V N 5.012 125.075 119.914 0.249 0.000 2.588 240 V HA 0.714 4.836 4.120 0.002 0.000 0.304 240 V C -0.669 175.560 176.094 0.225 0.000 1.042 240 V CA -0.466 61.955 62.300 0.202 0.000 0.877 240 V CB 1.749 33.641 31.823 0.116 0.000 0.996 240 V HN 1.107 nan 8.190 nan 0.000 0.425 241 H N 1.448 120.501 119.070 -0.029 0.000 3.017 241 H HA 0.680 5.238 4.556 0.004 0.000 0.346 241 H C -0.963 174.232 175.328 -0.221 0.000 1.286 241 H CA -0.575 55.368 56.048 -0.175 0.000 1.120 241 H CB 1.835 31.350 29.762 -0.412 0.000 1.860 241 H HN 0.514 nan 8.280 nan 0.000 0.542 242 S N -0.261 115.279 115.700 -0.266 0.000 2.745 242 S HA 0.697 5.168 4.470 0.002 0.000 0.292 242 S C -0.233 174.181 174.600 -0.309 0.000 1.127 242 S CA -0.787 57.229 58.200 -0.307 0.000 1.007 242 S CB 0.442 63.541 63.200 -0.169 0.000 1.165 242 S HN 0.454 nan 8.310 nan 0.000 0.544 243 I N 1.314 121.729 120.570 -0.259 0.000 2.466 243 I HA 0.454 4.626 4.170 0.002 0.000 0.289 243 I C 0.498 176.541 176.117 -0.124 0.000 1.026 243 I CA -0.677 60.480 61.300 -0.238 0.000 1.078 243 I CB 1.784 39.650 38.000 -0.224 0.000 1.249 243 I HN 0.669 nan 8.210 nan 0.000 0.429 244 G N 4.733 113.477 108.800 -0.092 0.000 2.412 244 G HA2 0.545 4.507 3.960 0.002 0.000 0.318 244 G HA3 0.545 4.507 3.960 0.002 0.000 0.318 244 G C -0.459 174.469 174.900 0.047 0.000 1.146 244 G CA -0.729 44.364 45.100 -0.012 0.000 0.882 244 G HN 0.537 nan 8.290 nan 0.000 0.501 245 R N 1.211 121.758 120.500 0.079 0.000 2.248 245 R HA 0.322 4.663 4.340 0.002 0.000 0.328 245 R C 1.351 177.770 176.300 0.199 0.000 1.067 245 R CA 0.158 56.327 56.100 0.115 0.000 0.924 245 R CB 1.310 31.647 30.300 0.061 0.000 1.013 245 R HN 0.580 nan 8.270 nan 0.000 0.454 246 A N 4.644 127.609 122.820 0.240 0.000 1.859 246 A HA -0.186 4.136 4.320 0.002 0.000 0.217 246 A C 1.893 179.680 177.584 0.339 0.000 1.198 246 A CA 1.354 53.622 52.037 0.385 0.000 0.629 246 A CB -0.443 18.824 19.000 0.444 0.000 0.830 246 A HN 0.714 nan 8.150 nan 0.000 0.446 247 L N -1.312 120.039 121.223 0.213 0.000 2.093 247 L HA -0.091 4.251 4.340 0.002 0.000 0.208 247 L C 1.914 178.871 176.870 0.144 0.000 1.085 247 L CA 0.541 55.460 54.840 0.133 0.000 0.755 247 L CB -0.810 41.301 42.059 0.087 0.000 0.904 247 L HN 0.572 nan 8.230 nan 0.000 0.435 251 A N 0.611 123.413 122.820 -0.031 0.000 1.873 251 A HA -0.031 4.290 4.320 0.002 0.000 0.215 251 A C 2.058 179.590 177.584 -0.087 0.000 1.186 251 A CA 1.990 53.986 52.037 -0.070 0.000 0.616 251 A CB -0.533 18.409 19.000 -0.097 0.000 0.823 251 A HN 0.513 nan 8.150 nan 0.000 0.442 252 R N -0.333 120.088 120.500 -0.133 0.000 2.081 252 R HA -0.070 4.271 4.340 0.002 0.000 0.235 252 R C 1.923 178.198 176.300 -0.041 0.000 1.131 252 R CA 1.493 57.524 56.100 -0.116 0.000 0.960 252 R CB -0.176 30.039 30.300 -0.141 0.000 0.856 252 R HN 0.459 nan 8.270 nan 0.000 0.436 253 R N 0.767 121.262 120.500 -0.007 0.000 2.323 253 R HA 0.058 4.400 4.340 0.002 0.000 0.198 253 R C -0.115 176.191 176.300 0.010 0.000 0.988 253 R CA 0.197 56.307 56.100 0.017 0.000 1.041 253 R CB -0.001 30.333 30.300 0.058 0.000 0.926 253 R HN 0.172 nan 8.270 nan 0.000 0.476 257 D N 1.277 121.642 120.400 -0.058 0.000 2.123 257 D HA -0.093 4.548 4.640 0.002 0.000 0.196 257 D C 1.167 177.415 176.300 -0.086 0.000 0.992 257 D CA 1.787 55.749 54.000 -0.064 0.000 0.833 257 D CB -0.343 40.428 40.800 -0.048 0.000 0.954 257 D HN 0.645 nan 8.370 nan 0.000 0.455 258 D N 0.892 121.240 120.400 -0.086 0.000 2.123 258 D HA -0.069 4.573 4.640 0.002 0.000 0.196 258 D C 0.921 177.118 176.300 -0.173 0.000 0.992 258 D CA 0.747 54.684 54.000 -0.106 0.000 0.833 258 D CB -0.138 40.611 40.800 -0.085 0.000 0.954 258 D HN 0.398 nan 8.370 nan 0.000 0.455 264 K N 1.208 121.551 120.400 -0.096 0.000 2.026 264 K HA -0.199 4.122 4.320 0.002 0.000 0.208 264 K C 1.889 178.470 176.600 -0.031 0.000 1.048 264 K CA 2.259 58.518 56.287 -0.045 0.000 0.929 264 K CB -0.048 32.425 32.500 -0.045 0.000 0.713 264 K HN 0.449 nan 8.250 nan 0.000 0.439 265 Q N 0.538 120.310 119.800 -0.046 0.000 2.311 265 Q HA -0.080 4.262 4.340 0.002 0.000 0.203 265 Q C 0.903 176.893 176.000 -0.017 0.000 0.954 265 Q CA 1.054 56.840 55.803 -0.029 0.000 0.885 265 Q CB 0.059 28.775 28.738 -0.036 0.000 0.963 265 Q HN 0.136 nan 8.270 nan 0.000 0.471 266 K N 0.936 121.322 120.400 -0.023 0.000 2.458 266 K HA 0.084 4.406 4.320 0.002 0.000 0.194 266 K C -0.529 176.092 176.600 0.035 0.000 1.024 266 K CA 0.217 56.507 56.287 0.006 0.000 1.108 266 K CB -0.056 32.446 32.500 0.003 0.000 0.846 266 K HN 0.349 nan 8.250 nan 0.000 0.518 267 N N 0.914 119.632 118.700 0.031 0.000 2.725 267 N HA -0.199 4.542 4.740 0.002 0.000 0.251 267 N C -0.576 174.989 175.510 0.093 0.000 1.031 267 N CA 0.205 53.288 53.050 0.055 0.000 0.720 267 N CB -0.902 37.618 38.487 0.056 0.000 0.930 267 N HN 0.337 nan 8.380 nan 0.000 0.543 268 A N -0.341 122.538 122.820 0.098 0.000 2.520 268 A HA 0.345 4.667 4.320 0.002 0.000 0.245 268 A C 1.250 178.952 177.584 0.197 0.000 1.072 268 A CA -0.058 52.086 52.037 0.178 0.000 0.761 268 A CB 0.582 19.693 19.000 0.185 0.000 1.004 268 A HN 0.195 nan 8.150 nan 0.000 0.499 269 V N 1.711 121.769 119.914 0.241 0.000 2.996 269 V HA 0.368 4.489 4.120 0.002 0.000 0.235 269 V C 1.156 177.390 176.094 0.233 0.000 1.205 269 V CA 1.301 63.725 62.300 0.206 0.000 1.225 269 V CB -0.302 31.627 31.823 0.177 0.000 0.995 269 V HN 1.076 nan 8.190 nan 0.000 0.484 270 A N 0.009 123.013 122.820 0.308 0.000 2.380 270 A HA 0.780 5.102 4.320 0.002 0.000 0.315 270 A C -0.881 176.911 177.584 0.347 0.000 1.101 270 A CA -0.364 51.845 52.037 0.287 0.000 0.771 270 A CB 1.919 21.070 19.000 0.252 0.000 1.287 270 A HN 0.138 nan 8.150 nan 0.000 0.436 271 E N 0.469 120.751 120.200 0.137 0.000 2.288 271 E HA 0.674 5.025 4.350 0.002 0.000 0.268 271 E C -1.600 174.957 176.600 -0.072 0.000 0.885 271 E CA -0.291 56.034 56.400 -0.126 0.000 0.767 271 E CB 2.037 31.475 29.700 -0.437 0.000 1.220 271 E HN 0.587 nan 8.360 nan 0.000 0.427 272 S N 2.741 118.442 115.700 0.001 0.000 2.563 272 S HA 0.437 4.908 4.470 0.002 0.000 0.279 272 S C -0.879 173.732 174.600 0.019 0.000 1.155 272 S CA -0.419 57.632 58.200 -0.249 0.000 0.928 272 S CB -0.006 62.826 63.200 -0.615 0.000 1.107 272 S HN 0.576 nan 8.310 nan 0.000 0.462 273 F N 2.059 122.008 119.950 -0.001 0.000 3.069 273 F HA -0.207 4.322 4.527 0.004 0.000 0.285 273 F C 1.481 177.274 175.800 -0.013 0.000 0.827 273 F CA 1.285 59.321 58.000 0.060 0.000 1.108 273 F CB -1.762 37.348 39.000 0.183 0.000 1.252 273 F HN 1.344 nan 8.300 nan 0.000 0.483 274 G N -1.888 106.890 108.800 -0.037 0.000 2.136 274 G HA2 -0.323 3.638 3.960 0.002 0.000 0.242 274 G HA3 -0.323 3.638 3.960 0.002 0.000 0.242 274 G C -0.167 174.495 174.900 -0.395 0.000 0.989 274 G CA 0.029 45.003 45.100 -0.210 0.000 0.682 274 G HN 0.599 nan 8.290 nan 0.000 0.522 275 Y N -0.948 119.246 120.300 -0.177 0.000 2.387 275 Y HA 0.725 5.275 4.550 -0.001 0.000 0.336 275 Y C 0.326 175.887 175.900 -0.565 0.000 1.067 275 Y CA -1.202 56.731 58.100 -0.278 0.000 1.114 275 Y CB 1.223 39.516 38.460 -0.278 0.000 1.208 275 Y HN 0.043 nan 8.280 nan 0.000 0.458 276 F N 2.612 122.448 119.950 -0.190 0.000 2.469 276 F HA 0.574 5.101 4.527 0.000 0.000 0.332 276 F C -0.968 174.666 175.800 -0.278 0.000 1.103 276 F CA -0.962 56.992 58.000 -0.076 0.000 0.979 276 F CB 1.054 40.105 39.000 0.085 0.000 1.137 276 F HN 0.238 nan 8.300 nan 0.000 0.463 277 F N 1.434 121.568 119.950 0.306 0.000 2.520 277 F HA 0.354 4.883 4.527 0.002 0.000 0.322 277 F C -0.002 175.913 175.800 0.192 0.000 1.103 277 F CA -1.189 56.944 58.000 0.223 0.000 0.926 277 F CB 1.308 40.423 39.000 0.191 0.000 1.154 277 F HN 0.433 nan 8.300 nan 0.000 0.453 278 D N 0.346 120.930 120.400 0.308 0.000 2.451 278 D HA 0.084 4.725 4.640 0.002 0.000 0.259 278 D C 0.968 177.391 176.300 0.204 0.000 1.201 278 D CA -0.504 53.627 54.000 0.218 0.000 1.028 278 D CB 0.335 41.225 40.800 0.151 0.000 1.095 278 D HN 0.774 nan 8.370 nan 0.000 0.539 279 E N -0.773 119.517 120.200 0.150 0.000 2.268 279 E HA -0.210 4.141 4.350 0.002 0.000 0.195 279 E C 0.873 177.542 176.600 0.116 0.000 0.995 279 E CA 0.777 57.255 56.400 0.130 0.000 0.836 279 E CB -0.202 29.562 29.700 0.106 0.000 0.763 279 E HN 0.356 nan 8.360 nan 0.000 0.491 280 E N 0.372 120.638 120.200 0.110 0.000 2.511 280 E HA -0.005 4.347 4.350 0.002 0.000 0.196 280 E C 1.263 177.923 176.600 0.101 0.000 1.066 280 E CA 0.802 57.256 56.400 0.090 0.000 0.871 280 E CB 0.358 30.104 29.700 0.076 0.000 0.863 280 E HN 0.569 nan 8.360 nan 0.000 0.520 281 G N 1.981 110.868 108.800 0.144 0.000 2.159 281 G HA2 -0.336 3.625 3.960 0.002 0.000 0.256 281 G HA3 -0.336 3.625 3.960 0.002 0.000 0.256 281 G C 0.391 175.455 174.900 0.272 0.000 0.977 281 G CA 0.546 45.746 45.100 0.166 0.000 0.652 281 G HN 0.307 nan 8.290 nan 0.000 0.531 282 K N 0.786 121.319 120.400 0.222 0.000 2.298 282 K HA 0.473 4.795 4.320 0.002 0.000 0.280 282 K C 0.617 177.330 176.600 0.189 0.000 1.032 282 K CA -0.561 55.835 56.287 0.182 0.000 0.958 282 K CB 0.741 33.312 32.500 0.118 0.000 0.978 282 K HN 0.012 nan 8.250 nan 0.000 0.472 283 V N 6.338 126.305 119.914 0.089 0.000 2.421 283 V HA -0.045 4.077 4.120 0.002 0.000 0.271 283 V C 1.232 177.342 176.094 0.026 0.000 1.031 283 V CA -0.017 62.230 62.300 -0.088 0.000 1.032 283 V CB 0.665 32.428 31.823 -0.100 0.000 1.009 283 V HN 0.774 nan 8.190 nan 0.000 0.477 284 V N 2.866 122.820 119.914 0.066 0.000 3.471 284 V HA 0.349 4.470 4.120 0.002 0.000 0.258 284 V C 0.167 176.384 176.094 0.204 0.000 1.192 284 V CA 0.521 62.894 62.300 0.121 0.000 1.116 284 V CB -0.484 31.411 31.823 0.121 0.000 0.792 284 V HN 0.660 nan 8.190 nan 0.000 0.459 285 Y N 1.291 121.616 120.300 0.042 0.000 2.604 285 Y HA 0.588 5.140 4.550 0.004 0.000 0.331 285 Y C -1.339 174.628 175.900 0.111 0.000 1.158 285 Y CA -1.655 56.471 58.100 0.042 0.000 1.056 285 Y CB 1.549 39.985 38.460 -0.039 0.000 1.330 285 Y HN 0.339 nan 8.280 nan 0.000 0.457 286 K N 5.723 125.742 120.400 -0.635 0.000 2.498 286 K HA 0.685 5.006 4.320 0.002 0.000 0.254 286 K C -1.162 174.955 176.600 -0.805 0.000 0.933 286 K CA -0.896 55.052 56.287 -0.565 0.000 0.806 286 K CB 2.644 34.865 32.500 -0.466 0.000 1.301 286 K HN 0.726 nan 8.250 nan 0.000 0.432 287 I N -1.454 118.843 120.570 -0.456 0.000 2.886 287 I HA 0.364 4.535 4.170 0.002 0.000 0.299 287 I C -2.218 173.723 176.117 -0.294 0.000 1.044 287 I CA -2.359 58.765 61.300 -0.293 0.000 1.310 287 I CB 0.024 37.979 38.000 -0.075 0.000 1.441 287 I HN 0.408 nan 8.210 nan 0.000 0.578 288 P HA 0.086 nan 4.420 nan 0.000 0.265 288 P C -0.985 176.189 177.300 -0.210 0.000 1.193 288 P CA -0.082 62.885 63.100 -0.221 0.000 0.765 288 P CB 0.392 31.948 31.700 -0.240 0.000 0.823 289 R N 3.781 124.177 120.500 -0.173 0.000 2.265 289 R HA 0.446 4.788 4.340 0.002 0.000 0.314 289 R C -0.736 175.536 176.300 -0.047 0.000 1.053 289 R CA -0.310 55.723 56.100 -0.113 0.000 0.931 289 R CB 0.100 30.358 30.300 -0.068 0.000 1.024 289 R HN 0.461 nan 8.270 nan 0.000 0.457 290 I N 5.682 126.245 120.570 -0.012 0.000 2.521 290 I HA 0.406 4.577 4.170 0.002 0.000 0.277 290 I C 0.409 176.558 176.117 0.053 0.000 1.054 290 I CA -0.293 61.048 61.300 0.068 0.000 1.117 290 I CB 1.504 39.560 38.000 0.095 0.000 1.217 290 I HN 1.050 nan 8.210 nan 0.000 0.469 291 G N 4.547 113.376 108.800 0.048 0.000 2.358 291 G HA2 -0.117 3.844 3.960 0.002 0.000 0.198 291 G HA3 -0.117 3.844 3.960 0.002 0.000 0.198 291 G C -0.905 174.003 174.900 0.013 0.000 1.220 291 G CA -0.870 44.248 45.100 0.031 0.000 1.187 291 G HN 0.492 nan 8.290 nan 0.000 0.544 292 L N 1.589 122.815 121.223 0.004 0.000 2.525 292 L HA 0.455 4.796 4.340 0.002 0.000 0.278 292 L C 0.816 177.677 176.870 -0.016 0.000 1.218 292 L CA 0.525 55.339 54.840 -0.044 0.000 0.878 292 L CB 0.324 42.316 42.059 -0.113 0.000 1.127 292 L HN 0.582 nan 8.230 nan 0.000 0.492 293 Q N 3.804 123.582 119.800 -0.036 0.000 2.261 293 Q HA 0.117 4.458 4.340 0.002 0.000 0.252 293 Q C 0.782 176.717 176.000 -0.108 0.000 0.915 293 Q CA -0.625 55.182 55.803 0.006 0.000 0.915 293 Q CB 1.717 30.450 28.738 -0.009 0.000 1.204 293 Q HN 0.744 nan 8.270 nan 0.000 0.421 294 L N 4.734 125.866 121.223 -0.152 0.000 2.043 294 L HA -0.285 4.057 4.340 0.002 0.000 0.212 294 L C 2.200 178.924 176.870 -0.243 0.000 1.075 294 L CA 2.168 56.777 54.840 -0.385 0.000 0.752 294 L CB -0.432 41.151 42.059 -0.793 0.000 0.891 294 L HN 0.707 nan 8.230 nan 0.000 0.432 295 K N -1.612 118.691 120.400 -0.162 0.000 2.211 295 K HA -0.183 4.138 4.320 0.002 0.000 0.204 295 K C 1.449 177.987 176.600 -0.102 0.000 1.047 295 K CA 1.804 58.025 56.287 -0.109 0.000 0.935 295 K CB -0.512 31.946 32.500 -0.069 0.000 0.728 295 K HN 0.348 nan 8.250 nan 0.000 0.452 296 N N 0.892 119.523 118.700 -0.114 0.000 2.463 296 N HA 0.041 4.783 4.740 0.002 0.000 0.181 296 N C 1.583 177.021 175.510 -0.121 0.000 1.078 296 N CA 0.408 53.396 53.050 -0.103 0.000 0.902 296 N CB 0.009 38.439 38.487 -0.096 0.000 0.970 296 N HN 0.224 nan 8.380 nan 0.000 0.451 297 L N 0.919 122.044 121.223 -0.163 0.000 2.127 297 L HA -0.188 4.154 4.340 0.002 0.000 0.211 297 L C 2.139 178.956 176.870 -0.089 0.000 1.089 297 L CA 1.036 55.783 54.840 -0.155 0.000 0.757 297 L CB -0.273 41.667 42.059 -0.199 0.000 0.899 297 L HN 0.149 nan 8.230 nan 0.000 0.434 298 Q N -0.134 119.618 119.800 -0.080 0.000 2.181 298 Q HA -0.240 4.101 4.340 0.002 0.000 0.205 298 Q C 1.759 177.727 176.000 -0.054 0.000 0.980 298 Q CA 1.418 57.187 55.803 -0.056 0.000 0.862 298 Q CB -0.211 28.494 28.738 -0.054 0.000 0.905 298 Q HN 0.437 nan 8.270 nan 0.000 0.429 299 E N -0.172 119.991 120.200 -0.062 0.000 2.479 299 E HA 0.180 4.531 4.350 0.002 0.000 0.193 299 E C 0.051 176.604 176.600 -0.078 0.000 1.049 299 E CA -0.071 56.292 56.400 -0.061 0.000 0.870 299 E CB 0.313 29.983 29.700 -0.051 0.000 0.944 299 E HN 0.277 nan 8.360 nan 0.000 0.492 300 I N 2.291 122.812 120.570 -0.082 0.000 2.352 300 I HA 0.074 4.245 4.170 0.002 0.000 0.290 300 I C -1.341 174.679 176.117 -0.162 0.000 1.036 300 I CA -1.697 59.544 61.300 -0.099 0.000 1.336 300 I CB 1.358 39.320 38.000 -0.063 0.000 1.407 300 I HN -0.077 nan 8.210 nan 0.000 0.497 301 P HA -0.148 nan 4.420 nan 0.000 0.217 301 P C -0.417 176.531 177.300 -0.587 0.000 1.150 301 P CA 1.517 64.254 63.100 -0.605 0.000 0.832 301 P CB 0.045 31.076 31.700 -1.115 0.000 0.787 302 Y N -0.481 119.820 120.300 0.003 0.000 2.464 302 Y HA 0.425 4.978 4.550 0.004 0.000 0.326 302 Y C -0.085 175.819 175.900 0.006 0.000 0.969 302 Y CA -1.329 56.752 58.100 -0.032 0.000 1.270 302 Y CB 1.185 39.588 38.460 -0.095 0.000 1.103 302 Y HN -0.362 nan 8.280 nan 0.000 0.491 303 V N 4.482 124.500 119.914 0.174 0.000 2.444 303 V HA 0.589 4.711 4.120 0.002 0.000 0.294 303 V C -0.659 175.568 176.094 0.221 0.000 1.022 303 V CA -0.880 61.540 62.300 0.199 0.000 0.850 303 V CB 1.916 33.857 31.823 0.196 0.000 0.992 303 V HN 0.420 nan 8.190 nan 0.000 0.426 304 V N 3.938 123.966 119.914 0.189 0.000 2.443 304 V HA 0.781 4.903 4.120 0.002 0.000 0.293 304 V C 0.253 176.322 176.094 -0.041 0.000 1.021 304 V CA -0.604 61.756 62.300 0.101 0.000 0.848 304 V CB 1.771 33.604 31.823 0.016 0.000 0.998 304 V HN 0.954 nan 8.190 nan 0.000 0.424 305 A N 6.398 129.123 122.820 -0.159 0.000 2.290 305 A HA 0.906 5.227 4.320 0.002 0.000 0.310 305 A C -0.584 176.772 177.584 -0.379 0.000 1.202 305 A CA -0.433 51.274 52.037 -0.550 0.000 0.837 305 A CB 0.500 19.254 19.000 -0.410 0.000 1.139 305 A HN 0.797 nan 8.150 nan 0.000 0.509 306 I N 1.912 122.215 120.570 -0.444 0.000 2.439 306 I HA 0.605 4.776 4.170 0.002 0.000 0.283 306 I C 0.027 175.912 176.117 -0.387 0.000 1.023 306 I CA -0.132 60.905 61.300 -0.439 0.000 1.100 306 I CB 1.770 39.541 38.000 -0.382 0.000 1.238 306 I HN 0.740 nan 8.210 nan 0.000 0.445 307 A N 4.453 127.047 122.820 -0.377 0.000 2.532 307 A HA 0.863 5.185 4.320 0.002 0.000 0.296 307 A C -0.727 176.811 177.584 -0.077 0.000 1.058 307 A CA -0.383 51.546 52.037 -0.179 0.000 0.729 307 A CB 1.597 20.501 19.000 -0.160 0.000 1.285 307 A HN 0.801 nan 8.150 nan 0.000 0.396 308 G N -0.297 108.565 108.800 0.104 0.000 2.766 308 G HA2 0.997 4.958 3.960 0.002 0.000 0.288 308 G HA3 0.997 4.958 3.960 0.002 0.000 0.288 308 G C 0.114 175.085 174.900 0.119 0.000 1.408 308 G CA -0.302 44.922 45.100 0.207 0.000 0.852 308 G HN 2.539 nan 8.290 nan 0.000 0.487 309 G N -0.452 108.403 108.800 0.092 0.000 2.788 309 G HA2 0.002 3.964 3.960 0.002 0.000 0.686 309 G HA3 0.002 3.964 3.960 0.002 0.000 0.686 309 G C 0.659 175.574 174.900 0.026 0.000 1.147 309 G CA 0.377 45.501 45.100 0.040 0.000 0.755 309 G HN 0.864 nan 8.290 nan 0.000 0.634 310 K N 0.544 120.952 120.400 0.013 0.000 2.160 310 K HA -0.163 4.158 4.320 0.002 0.000 0.206 310 K C 2.701 179.305 176.600 0.007 0.000 1.047 310 K CA 2.750 59.042 56.287 0.008 0.000 0.930 310 K CB -0.650 31.851 32.500 0.002 0.000 0.720 310 K HN 1.060 nan 8.250 nan 0.000 0.450 311 T N -1.658 112.896 114.554 -0.001 0.000 2.929 311 T HA -0.036 4.315 4.350 0.002 0.000 0.271 311 T C 1.593 176.292 174.700 -0.002 0.000 1.085 311 T CA 0.942 63.037 62.100 -0.008 0.000 1.125 311 T CB 0.017 68.867 68.868 -0.031 0.000 0.874 311 T HN 0.220 nan 8.240 nan 0.000 0.494 312 K N 0.342 120.745 120.400 0.006 0.000 2.358 312 K HA 0.485 4.807 4.320 0.002 0.000 0.197 312 K C 2.410 179.026 176.600 0.027 0.000 1.025 312 K CA 0.338 56.632 56.287 0.011 0.000 1.104 312 K CB 0.075 32.577 32.500 0.004 0.000 0.855 312 K HN 0.396 nan 8.250 nan 0.000 0.531 313 A N 2.183 125.022 122.820 0.030 0.000 1.892 313 A HA -0.236 4.085 4.320 0.002 0.000 0.218 313 A C 1.906 179.531 177.584 0.068 0.000 1.188 313 A CA 1.599 53.662 52.037 0.043 0.000 0.631 313 A CB -0.198 18.817 19.000 0.026 0.000 0.822 313 A HN 0.198 nan 8.150 nan 0.000 0.447 314 K N -0.513 119.925 120.400 0.064 0.000 2.057 314 K HA -0.014 4.307 4.320 0.002 0.000 0.206 314 K C 2.346 179.005 176.600 0.098 0.000 1.050 314 K CA 1.101 57.438 56.287 0.085 0.000 0.935 314 K CB -0.325 32.220 32.500 0.076 0.000 0.715 314 K HN 0.443 nan 8.250 nan 0.000 0.439 315 A N 1.434 124.303 122.820 0.082 0.000 1.902 315 A HA -0.142 4.179 4.320 0.002 0.000 0.217 315 A C 2.136 179.763 177.584 0.072 0.000 1.181 315 A CA 1.266 53.355 52.037 0.087 0.000 0.623 315 A CB -0.603 18.435 19.000 0.065 0.000 0.818 315 A HN 0.167 nan 8.150 nan 0.000 0.443 316 I N -0.823 119.775 120.570 0.047 0.000 2.163 316 I HA -0.309 3.863 4.170 0.002 0.000 0.243 316 I C 2.787 178.915 176.117 0.020 0.000 1.085 316 I CA 1.638 62.942 61.300 0.007 0.000 1.347 316 I CB -0.345 37.653 38.000 -0.004 0.000 1.044 316 I HN 0.281 nan 8.210 nan 0.000 0.408 317 R N 0.573 121.170 120.500 0.161 0.000 2.091 317 R HA -0.175 4.167 4.340 0.002 0.000 0.238 317 R C 2.417 178.822 176.300 0.174 0.000 1.136 317 R CA 1.658 57.945 56.100 0.312 0.000 0.959 317 R CB -0.509 29.974 30.300 0.306 0.000 0.856 317 R HN 0.411 nan 8.270 nan 0.000 0.437 318 A N 0.329 123.218 122.820 0.115 0.000 1.897 318 A HA -0.131 4.190 4.320 0.002 0.000 0.215 318 A C 1.043 178.587 177.584 -0.066 0.000 1.181 318 A CA 0.645 52.733 52.037 0.086 0.000 0.620 318 A CB -0.483 18.609 19.000 0.153 0.000 0.821 318 A HN 0.336 nan 8.150 nan 0.000 0.443 322 N N 1.259 119.785 118.700 -0.290 0.000 2.204 322 N HA 0.186 4.928 4.740 0.002 0.000 0.219 322 N C -0.187 175.122 175.510 -0.335 0.000 1.151 322 N CA 0.002 52.905 53.050 -0.245 0.000 0.867 322 N CB 0.579 38.972 38.487 -0.156 0.000 1.043 322 N HN 0.147 nan 8.380 nan 0.000 0.516 323 A N 1.331 123.863 122.820 -0.480 0.000 2.466 323 A HA 0.415 4.736 4.320 0.002 0.000 0.238 323 A C -2.190 175.318 177.584 -0.127 0.000 1.074 323 A CA -0.756 51.065 52.037 -0.360 0.000 0.774 323 A CB -0.477 18.339 19.000 -0.306 0.000 1.015 323 A HN 0.212 nan 8.150 nan 0.000 0.498 324 P HA 0.071 nan 4.420 nan 0.000 0.266 324 P C 0.303 177.610 177.300 0.012 0.000 1.195 324 P CA -0.179 62.915 63.100 -0.010 0.000 0.768 324 P CB 0.448 32.159 31.700 0.019 0.000 0.838 325 K N 2.412 122.815 120.400 0.005 0.000 2.283 325 K HA -0.133 4.189 4.320 0.002 0.000 0.202 325 K C 1.639 178.264 176.600 0.041 0.000 1.048 325 K CA 1.213 57.510 56.287 0.016 0.000 0.948 325 K CB -0.259 32.244 32.500 0.004 0.000 0.742 325 K HN 0.592 nan 8.250 nan 0.000 0.458 326 Q N 0.307 120.145 119.800 0.064 0.000 2.482 326 Q HA 0.002 4.343 4.340 0.002 0.000 0.209 326 Q C -0.273 175.859 176.000 0.220 0.000 0.961 326 Q CA 0.367 56.243 55.803 0.121 0.000 0.945 326 Q CB -0.734 28.068 28.738 0.107 0.000 1.012 326 Q HN -0.073 nan 8.270 nan 0.000 0.515 327 T N 2.614 117.275 114.554 0.178 0.000 2.934 327 T HA 0.009 4.361 4.350 0.002 0.000 0.306 327 T C -0.838 174.032 174.700 0.284 0.000 1.042 327 T CA 0.117 62.361 62.100 0.240 0.000 1.145 327 T CB 0.103 69.074 68.868 0.172 0.000 0.982 327 T HN 0.270 nan 8.240 nan 0.000 0.544 328 W N 3.424 124.754 121.300 0.049 0.000 2.361 328 W HA 0.525 5.186 4.660 0.001 0.000 0.309 328 W C -0.329 176.176 176.519 -0.025 0.000 1.122 328 W CA -0.996 56.362 57.345 0.022 0.000 1.208 328 W CB 0.495 29.971 29.460 0.028 0.000 1.246 328 W HN 0.355 nan 8.180 nan 0.000 0.490 329 L N 5.866 127.160 121.223 0.117 0.000 2.280 329 L HA 0.562 4.903 4.340 0.002 0.000 0.287 329 L C -0.729 176.131 176.870 -0.017 0.000 1.023 329 L CA -0.654 54.187 54.840 0.002 0.000 0.819 329 L CB 0.253 42.287 42.059 -0.042 0.000 1.212 329 L HN 0.299 nan 8.230 nan 0.000 0.420 330 I N 5.270 125.774 120.570 -0.111 0.000 2.315 330 I HA 0.438 4.610 4.170 0.002 0.000 0.291 330 I C 0.396 176.275 176.117 -0.396 0.000 1.006 330 I CA -0.009 61.166 61.300 -0.209 0.000 1.265 330 I CB 1.384 39.209 38.000 -0.292 0.000 1.387 330 I HN 0.684 nan 8.210 nan 0.000 0.475 331 T N 3.781 118.208 114.554 -0.211 0.000 2.647 331 T HA 0.440 4.791 4.350 0.002 0.000 0.295 331 T C -1.856 172.967 174.700 0.204 0.000 1.126 331 T CA -0.530 61.516 62.100 -0.090 0.000 1.040 331 T CB 1.619 70.470 68.868 -0.028 0.000 1.472 331 T HN 0.710 nan 8.240 nan 0.000 0.500 332 D N -0.590 119.952 120.400 0.237 0.000 2.533 332 D HA 0.428 5.070 4.640 0.002 0.000 0.247 332 D C 0.775 177.134 176.300 0.099 0.000 1.056 332 D CA -0.634 53.490 54.000 0.207 0.000 1.054 332 D CB 0.519 41.441 40.800 0.202 0.000 1.400 332 D HN 0.597 nan 8.370 nan 0.000 0.533 333 E N -0.359 119.880 120.200 0.066 0.000 2.118 333 E HA -0.185 4.167 4.350 0.002 0.000 0.195 333 E C 1.876 178.489 176.600 0.022 0.000 0.992 333 E CA 1.411 57.831 56.400 0.033 0.000 0.804 333 E CB -0.170 29.542 29.700 0.021 0.000 0.741 333 E HN 0.560 nan 8.360 nan 0.000 0.458 334 A N 1.451 124.286 122.820 0.026 0.000 1.902 334 A HA -0.117 4.205 4.320 0.002 0.000 0.217 334 A C 2.372 179.965 177.584 0.016 0.000 1.181 334 A CA 1.711 53.757 52.037 0.015 0.000 0.623 334 A CB -0.554 18.454 19.000 0.012 0.000 0.818 334 A HN 0.298 nan 8.150 nan 0.000 0.443 335 A N -0.191 122.648 122.820 0.032 0.000 1.873 335 A HA 0.215 4.536 4.320 0.002 0.000 0.215 335 A C 2.530 180.118 177.584 0.007 0.000 1.186 335 A CA 2.023 54.076 52.037 0.027 0.000 0.616 335 A CB -1.080 17.947 19.000 0.046 0.000 0.823 335 A HN 1.021 nan 8.150 nan 0.000 0.442 336 A N 0.424 123.248 122.820 0.008 0.000 1.877 336 A HA -0.217 4.104 4.320 0.002 0.000 0.216 336 A C 1.927 179.477 177.584 -0.057 0.000 1.186 336 A CA 1.880 53.903 52.037 -0.024 0.000 0.620 336 A CB -0.735 18.259 19.000 -0.009 0.000 0.822 336 A HN 0.531 nan 8.150 nan 0.000 0.443 337 N N -0.255 118.424 118.700 -0.034 0.000 2.104 337 N HA -0.185 4.557 4.740 0.002 0.000 0.190 337 N C 1.715 177.195 175.510 -0.049 0.000 1.024 337 N CA 1.728 54.755 53.050 -0.039 0.000 0.853 337 N CB -0.375 38.099 38.487 -0.021 0.000 1.008 337 N HN 0.692 nan 8.380 nan 0.000 0.424 338 E N 0.966 121.142 120.200 -0.039 0.000 2.047 338 E HA 0.021 4.373 4.350 0.002 0.000 0.191 338 E C 1.988 178.548 176.600 -0.067 0.000 0.987 338 E CA 0.749 57.127 56.400 -0.036 0.000 0.799 338 E CB -0.301 29.389 29.700 -0.015 0.000 0.752 338 E HN 0.335 nan 8.360 nan 0.000 0.449 339 I N 0.163 120.672 120.570 -0.102 0.000 2.286 339 I HA -0.232 3.939 4.170 0.002 0.000 0.248 339 I C 1.782 177.698 176.117 -0.335 0.000 1.115 339 I CA 0.970 62.145 61.300 -0.209 0.000 1.392 339 I CB -0.096 37.761 38.000 -0.240 0.000 1.065 339 I HN 0.148 nan 8.210 nan 0.000 0.418 340 L N 0.899 121.963 121.223 -0.266 0.000 2.592 340 L HA 0.054 4.396 4.340 0.002 0.000 0.227 340 L C 1.305 178.110 176.870 -0.109 0.000 1.127 340 L CA -0.171 54.530 54.840 -0.232 0.000 0.884 340 L CB -0.528 41.419 42.059 -0.186 0.000 1.065 340 L HN 0.242 nan 8.230 nan 0.000 0.457 341 K N 0.000 120.352 120.400 -0.081 0.000 2.780 341 K HA 0.000 4.321 4.320 0.002 0.000 0.191 341 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 341 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543