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 2c6d_1_A DATA FIRST_RESID 125 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHXXXXX XXXXXGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSKP 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 125 R HA 0.000 nan 4.340 nan 0.000 0.208 125 R C 0.000 176.242 176.300 -0.096 0.000 0.893 125 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 125 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 126 Q N -0.833 118.900 119.800 -0.112 0.000 2.942 126 Q HA 0.401 4.742 4.340 0.001 0.000 0.278 126 Q C -0.466 175.430 176.000 -0.174 0.000 1.046 126 Q CA -0.312 55.386 55.803 -0.175 0.000 0.578 126 Q CB 0.542 29.186 28.738 -0.158 0.000 4.423 126 Q HN 0.577 nan 8.270 nan 0.000 0.274 127 W N 1.034 122.214 121.300 -0.199 0.000 2.231 127 W HA 0.321 4.982 4.660 0.001 0.000 0.341 127 W C 0.219 176.274 176.519 -0.772 0.000 1.298 127 W CA 0.299 57.429 57.345 -0.357 0.000 1.266 127 W CB 0.447 29.851 29.460 -0.092 0.000 1.172 127 W HN 0.453 nan 8.180 nan 0.000 0.568 128 A N 2.419 124.852 122.820 -0.645 0.000 2.594 128 A HA 0.374 4.694 4.320 0.001 0.000 0.291 128 A C -0.206 176.929 177.584 -0.748 0.000 1.105 128 A CA -0.806 50.693 52.037 -0.897 0.000 0.694 128 A CB 1.263 20.028 19.000 -0.392 0.000 1.291 128 A HN 0.619 nan 8.150 nan 0.000 0.410 129 L N 0.849 121.805 121.223 -0.446 0.000 2.079 129 L HA 0.003 4.344 4.340 0.001 0.000 0.210 129 L C 2.501 179.371 176.870 -0.000 0.000 1.081 129 L CA 3.417 58.245 54.840 -0.021 0.000 0.752 129 L CB -0.699 41.319 42.059 -0.069 0.000 0.896 129 L HN 1.018 nan 8.230 nan 0.000 0.433 130 E N -0.931 119.203 120.200 -0.111 0.000 2.401 130 E HA -0.238 4.113 4.350 0.001 0.000 0.199 130 E C 1.606 178.111 176.600 -0.158 0.000 1.023 130 E CA 1.414 57.753 56.400 -0.101 0.000 0.859 130 E CB -1.092 28.547 29.700 -0.102 0.000 0.780 130 E HN 0.717 nan 8.360 nan 0.000 0.523 131 D N -1.572 118.645 120.400 -0.305 0.000 2.355 131 D HA 0.191 4.832 4.640 0.001 0.000 0.218 131 D C -0.379 175.515 176.300 -0.678 0.000 1.004 131 D CA 0.219 53.921 54.000 -0.496 0.000 0.880 131 D CB 0.034 40.453 40.800 -0.635 0.000 0.911 131 D HN 0.481 nan 8.370 nan 0.000 0.528 132 F N 0.265 120.166 119.950 -0.082 0.000 2.579 132 F HA 0.402 4.929 4.527 0.001 0.000 0.324 132 F C 0.397 176.158 175.800 -0.066 0.000 1.058 132 F CA -1.231 56.721 58.000 -0.079 0.000 0.944 132 F CB 1.477 40.426 39.000 -0.085 0.000 1.245 132 F HN -0.391 nan 8.300 nan 0.000 0.477 133 E N 1.901 122.193 120.200 0.153 0.000 2.166 133 E HA 0.434 4.785 4.350 0.001 0.000 0.275 133 E C -1.096 175.517 176.600 0.023 0.000 0.941 133 E CA -0.690 55.742 56.400 0.052 0.000 0.784 133 E CB 1.258 30.971 29.700 0.022 0.000 1.115 133 E HN 0.291 nan 8.360 nan 0.000 0.399 134 I N 3.092 123.645 120.570 -0.028 0.000 2.365 134 I HA 0.309 4.480 4.170 0.001 0.000 0.291 134 I C 0.915 176.990 176.117 -0.070 0.000 1.004 134 I CA -0.022 61.223 61.300 -0.093 0.000 1.311 134 I CB 0.755 38.629 38.000 -0.210 0.000 1.401 134 I HN 0.596 nan 8.210 nan 0.000 0.491 135 G N 6.245 115.018 108.800 -0.044 0.000 2.857 135 G HA2 0.492 4.453 3.960 0.001 0.000 0.217 135 G HA3 0.492 4.453 3.960 0.001 0.000 0.217 135 G C -0.108 174.831 174.900 0.065 0.000 1.357 135 G CA -0.855 44.238 45.100 -0.012 0.000 1.033 135 G HN 0.670 nan 8.290 nan 0.000 0.571 136 R N -0.371 120.162 120.500 0.055 0.000 2.734 136 R HA 0.271 4.612 4.340 0.001 0.000 0.266 136 R C -2.660 173.735 176.300 0.159 0.000 1.044 136 R CA -0.735 55.423 56.100 0.097 0.000 1.128 136 R CB -0.135 30.191 30.300 0.043 0.000 1.010 136 R HN 0.068 nan 8.270 nan 0.000 0.461 137 P HA 0.031 nan 4.420 nan 0.000 0.276 137 P C -0.233 177.029 177.300 -0.062 0.000 1.253 137 P CA -0.214 62.871 63.100 -0.026 0.000 0.766 137 P CB 0.680 32.355 31.700 -0.041 0.000 0.845 138 L N 2.737 123.896 121.223 -0.106 0.000 2.307 138 L HA 0.350 4.691 4.340 0.001 0.000 0.211 138 L C 1.224 178.055 176.870 -0.064 0.000 1.099 138 L CA 1.021 55.839 54.840 -0.037 0.000 0.816 138 L CB -0.822 41.244 42.059 0.011 0.000 0.952 138 L HN 0.514 nan 8.230 nan 0.000 0.455 139 G N -1.778 106.936 108.800 -0.144 0.000 2.691 139 G HA2 0.569 4.530 3.960 0.001 0.000 0.298 139 G HA3 0.569 4.530 3.960 0.001 0.000 0.298 139 G C -1.521 173.277 174.900 -0.170 0.000 1.471 139 G CA -0.020 45.012 45.100 -0.113 0.000 0.912 139 G HN 0.048 nan 8.290 nan 0.000 0.553 140 K N -0.583 119.757 120.400 -0.100 0.000 2.426 140 K HA 1.034 5.355 4.320 0.001 0.000 0.251 140 K C 0.144 176.731 176.600 -0.021 0.000 0.941 140 K CA -0.163 56.076 56.287 -0.080 0.000 0.808 140 K CB 2.196 34.671 32.500 -0.043 0.000 1.265 140 K HN 2.437 nan 8.250 nan 0.000 0.432 141 G N -1.198 107.604 108.800 0.003 0.000 2.430 141 G HA2 0.525 4.486 3.960 0.001 0.000 0.300 141 G HA3 0.525 4.486 3.960 0.001 0.000 0.300 141 G C 0.822 175.767 174.900 0.075 0.000 1.330 141 G CA 0.737 45.862 45.100 0.043 0.000 0.813 141 G HN 1.121 nan 8.290 nan 0.000 0.487 142 K N -0.900 119.540 120.400 0.067 0.000 2.160 142 K HA 0.046 4.366 4.320 0.001 0.000 0.206 142 K C 1.900 178.416 176.600 -0.141 0.000 1.047 142 K CA 2.515 58.789 56.287 -0.022 0.000 0.930 142 K CB -0.653 31.778 32.500 -0.115 0.000 0.720 142 K HN 0.459 nan 8.250 nan 0.000 0.450 143 F N -1.025 118.897 119.950 -0.048 0.000 2.746 143 F HA 0.382 4.910 4.527 0.001 0.000 0.297 143 F C 1.457 176.845 175.800 -0.686 0.000 1.113 143 F CA 0.622 58.514 58.000 -0.180 0.000 1.367 143 F CB 1.142 40.068 39.000 -0.123 0.000 1.111 143 F HN 0.552 nan 8.300 nan 0.000 0.590 144 G N -0.245 108.140 108.800 -0.691 0.000 2.350 144 G HA2 0.193 4.154 3.960 0.001 0.000 0.276 144 G HA3 0.193 4.154 3.960 0.001 0.000 0.276 144 G C -1.876 172.759 174.900 -0.442 0.000 1.313 144 G CA -1.075 43.333 45.100 -1.154 0.000 0.903 144 G HN 0.113 nan 8.290 nan 0.000 0.490 145 N N -1.880 116.610 118.700 -0.349 0.000 2.357 145 N HA 0.692 5.433 4.740 0.001 0.000 0.284 145 N C -1.238 174.059 175.510 -0.355 0.000 1.236 145 N CA -0.798 52.055 53.050 -0.328 0.000 0.774 145 N CB 2.996 41.242 38.487 -0.401 0.000 1.534 145 N HN 0.487 nan 8.380 nan 0.000 0.478 146 V N 1.244 120.901 119.914 -0.429 0.000 2.604 146 V HA 0.543 4.664 4.120 0.001 0.000 0.305 146 V C -1.349 174.526 176.094 -0.365 0.000 1.043 146 V CA -0.592 61.550 62.300 -0.264 0.000 0.888 146 V CB 0.691 32.432 31.823 -0.137 0.000 0.995 146 V HN 0.610 nan 8.190 nan 0.000 0.429 147 Y N 2.733 123.008 120.300 -0.041 0.000 2.576 147 Y HA 0.669 5.220 4.550 0.001 0.000 0.346 147 Y C -0.229 175.624 175.900 -0.080 0.000 1.018 147 Y CA -1.110 56.965 58.100 -0.042 0.000 1.050 147 Y CB 1.733 40.173 38.460 -0.034 0.000 1.280 147 Y HN 0.524 nan 8.280 nan 0.000 0.474 148 L N 2.088 123.349 121.223 0.064 0.000 2.417 148 L HA 0.752 5.093 4.340 0.001 0.000 0.268 148 L C -0.225 176.590 176.870 -0.092 0.000 1.158 148 L CA 0.191 54.951 54.840 -0.133 0.000 0.819 148 L CB 0.307 42.226 42.059 -0.233 0.000 1.112 148 L HN 0.809 nan 8.230 nan 0.000 0.458 149 A N 4.686 127.412 122.820 -0.156 0.000 2.599 149 A HA 0.860 5.181 4.320 0.001 0.000 0.290 149 A C -1.216 176.307 177.584 -0.101 0.000 1.101 149 A CA -0.768 51.203 52.037 -0.110 0.000 0.674 149 A CB 1.266 20.182 19.000 -0.140 0.000 1.277 149 A HN 0.701 nan 8.150 nan 0.000 0.419 150 R N 0.625 121.125 120.500 0.001 0.000 2.548 150 R HA 0.390 4.731 4.340 0.001 0.000 0.280 150 R C -1.167 175.233 176.300 0.166 0.000 1.061 150 R CA -0.464 55.658 56.100 0.036 0.000 0.915 150 R CB 1.578 31.872 30.300 -0.011 0.000 1.210 150 R HN 0.767 nan 8.270 nan 0.000 0.442 151 E N 3.741 124.056 120.200 0.193 0.000 2.366 151 E HA 0.001 4.352 4.350 0.001 0.000 0.266 151 E C -0.046 176.573 176.600 0.033 0.000 1.015 151 E CA 0.381 56.849 56.400 0.114 0.000 0.906 151 E CB 0.943 30.704 29.700 0.101 0.000 0.979 151 E HN 0.601 nan 8.360 nan 0.000 0.443 152 K N 3.261 123.638 120.400 -0.039 0.000 1.987 152 K HA -0.238 4.083 4.320 0.001 0.000 0.216 152 K C 1.935 178.528 176.600 -0.011 0.000 1.051 152 K CA 1.494 57.765 56.287 -0.027 0.000 0.942 152 K CB -0.059 32.405 32.500 -0.061 0.000 0.722 152 K HN 0.498 nan 8.250 nan 0.000 0.444 153 Q N 0.517 120.305 119.800 -0.020 0.000 1.956 153 Q HA -0.198 4.143 4.340 0.001 0.000 0.208 153 Q C 2.411 178.423 176.000 0.020 0.000 0.998 153 Q CA 1.928 57.728 55.803 -0.005 0.000 0.855 153 Q CB -0.844 27.889 28.738 -0.008 0.000 0.928 153 Q HN 0.285 nan 8.270 nan 0.000 0.418 154 S N -0.213 115.514 115.700 0.045 0.000 2.368 154 S HA -0.124 4.347 4.470 0.001 0.000 0.224 154 S C 0.536 175.192 174.600 0.092 0.000 1.029 154 S CA 1.382 59.622 58.200 0.067 0.000 0.988 154 S CB 0.040 63.297 63.200 0.094 0.000 0.838 154 S HN 0.417 nan 8.310 nan 0.000 0.462 155 K N -0.849 119.611 120.400 0.099 0.000 3.379 155 K HA -0.170 4.150 4.320 0.001 0.000 0.300 155 K C -0.527 176.164 176.600 0.151 0.000 1.302 155 K CA 0.543 56.886 56.287 0.094 0.000 0.877 155 K CB -2.252 30.286 32.500 0.063 0.000 1.343 155 K HN 0.479 nan 8.250 nan 0.000 0.488 156 F N 2.056 122.012 119.950 0.009 0.000 2.399 156 F HA 0.304 4.832 4.527 0.002 0.000 0.342 156 F C 0.718 176.522 175.800 0.006 0.000 1.106 156 F CA -1.242 56.763 58.000 0.007 0.000 1.196 156 F CB 0.540 39.535 39.000 -0.008 0.000 1.163 156 F HN -0.096 nan 8.300 nan 0.000 0.547 157 I N 7.183 127.352 120.570 -0.669 0.000 2.474 157 I HA 0.204 4.375 4.170 0.001 0.000 0.287 157 I C -0.181 175.532 176.117 -0.674 0.000 1.048 157 I CA -0.153 60.813 61.300 -0.556 0.000 1.383 157 I CB 0.583 38.331 38.000 -0.420 0.000 1.412 157 I HN 0.600 nan 8.210 nan 0.000 0.531 158 L N 4.256 125.276 121.223 -0.339 0.000 2.828 158 L HA 0.973 5.313 4.340 0.001 0.000 0.264 158 L C -0.769 176.052 176.870 -0.081 0.000 1.106 158 L CA -0.951 53.812 54.840 -0.129 0.000 0.955 158 L CB 1.260 43.286 42.059 -0.054 0.000 1.558 158 L HN 0.466 nan 8.230 nan 0.000 0.386 159 A N 0.427 123.264 122.820 0.029 0.000 2.355 159 A HA 0.887 5.208 4.320 0.001 0.000 0.324 159 A C -1.495 176.053 177.584 -0.060 0.000 1.117 159 A CA -0.443 51.607 52.037 0.021 0.000 0.785 159 A CB 1.466 20.545 19.000 0.131 0.000 1.254 159 A HN 0.810 nan 8.150 nan 0.000 0.453 160 L N 1.498 122.686 121.223 -0.059 0.000 2.342 160 L HA 0.478 4.819 4.340 0.001 0.000 0.276 160 L C -0.107 176.742 176.870 -0.036 0.000 0.997 160 L CA -0.188 54.592 54.840 -0.100 0.000 0.838 160 L CB 1.380 43.362 42.059 -0.129 0.000 1.224 160 L HN 0.703 nan 8.230 nan 0.000 0.416 161 K N 4.590 124.921 120.400 -0.116 0.000 2.253 161 K HA 0.551 4.872 4.320 0.001 0.000 0.277 161 K C -1.438 175.040 176.600 -0.205 0.000 1.053 161 K CA -0.552 55.646 56.287 -0.149 0.000 0.892 161 K CB 0.952 33.335 32.500 -0.194 0.000 1.102 161 K HN 0.467 nan 8.250 nan 0.000 0.469 162 V N 6.140 125.933 119.914 -0.201 0.000 2.333 162 V HA 0.289 4.410 4.120 0.001 0.000 0.274 162 V C -0.585 175.263 176.094 -0.410 0.000 1.028 162 V CA -0.964 61.126 62.300 -0.350 0.000 0.851 162 V CB 0.838 32.570 31.823 -0.153 0.000 1.000 162 V HN 0.619 nan 8.190 nan 0.000 0.456 163 L N 5.433 126.420 121.223 -0.393 0.000 2.322 163 L HA 0.571 4.912 4.340 0.001 0.000 0.281 163 L C -0.198 176.572 176.870 -0.166 0.000 1.014 163 L CA -0.561 54.083 54.840 -0.325 0.000 0.815 163 L CB 1.246 43.228 42.059 -0.128 0.000 1.247 163 L HN 0.434 nan 8.230 nan 0.000 0.421 164 F N 2.874 122.822 119.950 -0.004 0.000 2.467 164 F HA 0.177 4.705 4.527 0.001 0.000 0.362 164 F C 1.570 177.387 175.800 0.027 0.000 1.090 164 F CA -0.506 57.490 58.000 -0.007 0.000 1.202 164 F CB 0.649 39.634 39.000 -0.025 0.000 1.113 164 F HN 0.548 nan 8.300 nan 0.000 0.541 165 K N 2.609 123.141 120.400 0.220 0.000 2.103 165 K HA -0.173 4.148 4.320 0.001 0.000 0.207 165 K C 2.036 178.713 176.600 0.128 0.000 1.048 165 K CA 1.196 57.574 56.287 0.152 0.000 0.930 165 K CB -0.198 32.383 32.500 0.136 0.000 0.716 165 K HN 0.765 nan 8.250 nan 0.000 0.444 166 A N 1.094 123.986 122.820 0.119 0.000 2.272 166 A HA -0.166 4.154 4.320 0.001 0.000 0.213 166 A C 1.614 179.234 177.584 0.059 0.000 1.183 166 A CA 1.274 53.350 52.037 0.065 0.000 0.719 166 A CB -0.098 18.913 19.000 0.019 0.000 0.771 166 A HN 0.242 nan 8.150 nan 0.000 0.484 167 Q N -1.201 118.664 119.800 0.108 0.000 2.580 167 Q HA 0.236 4.577 4.340 0.001 0.000 0.239 167 Q C 2.039 178.163 176.000 0.208 0.000 0.873 167 Q CA 0.345 56.213 55.803 0.109 0.000 0.951 167 Q CB -0.555 28.200 28.738 0.028 0.000 1.172 167 Q HN 0.589 nan 8.270 nan 0.000 0.616 168 L N 2.047 123.389 121.223 0.199 0.000 1.933 168 L HA -0.276 4.065 4.340 0.001 0.000 0.220 168 L C 2.649 179.563 176.870 0.072 0.000 1.078 168 L CA 2.372 57.296 54.840 0.140 0.000 0.773 168 L CB -0.920 41.207 42.059 0.114 0.000 0.890 168 L HN 0.364 nan 8.230 nan 0.000 0.434 169 E N 0.989 121.220 120.200 0.052 0.000 2.097 169 E HA -0.285 4.066 4.350 0.001 0.000 0.196 169 E C 1.378 177.977 176.600 -0.003 0.000 1.000 169 E CA 1.296 57.700 56.400 0.006 0.000 0.804 169 E CB -0.340 29.373 29.700 0.022 0.000 0.740 169 E HN 0.357 nan 8.360 nan 0.000 0.454 170 K N 0.884 121.302 120.400 0.030 0.000 2.150 170 K HA 0.284 4.604 4.320 0.001 0.000 0.261 170 K C -0.184 176.446 176.600 0.050 0.000 1.127 170 K CA 0.532 56.834 56.287 0.025 0.000 0.989 170 K CB 0.191 32.704 32.500 0.021 0.000 1.475 170 K HN 0.338 nan 8.250 nan 0.000 0.391 171 A N 2.981 125.816 122.820 0.025 0.000 1.931 171 A HA -0.184 4.137 4.320 0.001 0.000 0.255 171 A C 1.178 178.772 177.584 0.015 0.000 1.690 171 A CA 0.191 52.251 52.037 0.037 0.000 1.086 171 A CB -2.122 16.938 19.000 0.099 0.000 1.387 171 A HN 0.737 nan 8.150 nan 0.000 0.678 172 G N 0.689 109.523 108.800 0.058 0.000 3.327 172 G HA2 0.449 4.410 3.960 0.001 0.000 0.218 172 G HA3 0.449 4.410 3.960 0.001 0.000 0.218 172 G C 0.616 175.490 174.900 -0.043 0.000 1.261 172 G CA 0.898 45.986 45.100 -0.020 0.000 1.438 172 G HN 1.767 nan 8.290 nan 0.000 0.530 173 V N 0.348 120.221 119.914 -0.068 0.000 3.202 173 V HA -0.259 3.862 4.120 0.001 0.000 0.258 173 V C 1.933 177.972 176.094 -0.091 0.000 1.750 173 V CA 1.152 63.364 62.300 -0.145 0.000 1.639 173 V CB 0.169 31.827 31.823 -0.275 0.000 0.838 173 V HN 0.754 nan 8.190 nan 0.000 0.434 174 E N 4.469 124.638 120.200 -0.051 0.000 2.187 174 E HA -0.242 4.109 4.350 0.001 0.000 0.199 174 E C 1.664 178.334 176.600 0.116 0.000 1.004 174 E CA 2.436 58.866 56.400 0.050 0.000 0.813 174 E CB -0.078 29.676 29.700 0.091 0.000 0.736 174 E HN 0.979 nan 8.360 nan 0.000 0.468 175 H N 0.186 119.244 119.070 -0.021 0.000 2.265 175 H HA -0.198 4.358 4.556 0.001 0.000 0.295 175 H C 2.489 177.777 175.328 -0.065 0.000 1.084 175 H CA 1.691 57.720 56.048 -0.032 0.000 1.261 175 H CB -0.202 29.545 29.762 -0.025 0.000 1.360 175 H HN 0.286 nan 8.280 nan 0.000 0.487 176 Q N 1.356 121.184 119.800 0.046 0.000 2.096 176 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 176 Q C 1.379 177.256 176.000 -0.205 0.000 0.982 176 Q CA 1.687 57.440 55.803 -0.082 0.000 0.850 176 Q CB -0.073 28.595 28.738 -0.116 0.000 0.901 176 Q HN 0.400 nan 8.270 nan 0.000 0.422 177 L N 1.025 122.132 121.223 -0.194 0.000 2.923 177 L HA 0.517 4.858 4.340 0.001 0.000 0.231 177 L C 0.652 177.552 176.870 0.049 0.000 1.300 177 L CA 0.172 54.834 54.840 -0.297 0.000 1.184 177 L CB -0.195 41.718 42.059 -0.244 0.000 1.511 177 L HN 0.262 nan 8.230 nan 0.000 0.448 178 R N -0.302 120.205 120.500 0.012 0.000 4.494 178 R HA 0.429 4.769 4.340 0.001 0.000 0.124 178 R C 2.338 178.628 176.300 -0.017 0.000 1.588 178 R CA 1.708 57.822 56.100 0.024 0.000 1.083 178 R CB -0.394 29.917 30.300 0.018 0.000 1.313 178 R HN 0.306 nan 8.270 nan 0.000 0.426 179 R N 1.548 122.035 120.500 -0.021 0.000 2.211 179 R HA -0.042 4.299 4.340 0.001 0.000 0.240 179 R C 1.658 177.947 176.300 -0.018 0.000 1.144 179 R CA 1.993 58.081 56.100 -0.020 0.000 0.992 179 R CB -1.422 28.873 30.300 -0.008 0.000 0.869 179 R HN 0.481 nan 8.270 nan 0.000 0.462 180 E N 0.134 120.325 120.200 -0.014 0.000 2.510 180 E HA -0.016 4.335 4.350 0.001 0.000 0.202 180 E C 1.664 178.327 176.600 0.105 0.000 1.072 180 E CA 0.858 57.241 56.400 -0.027 0.000 0.883 180 E CB -0.096 29.460 29.700 -0.241 0.000 0.818 180 E HN 0.444 nan 8.360 nan 0.000 0.548 181 V N 0.067 120.017 119.914 0.061 0.000 2.599 181 V HA -0.119 4.002 4.120 0.001 0.000 0.245 181 V C 2.393 178.411 176.094 -0.127 0.000 1.046 181 V CA 1.831 64.074 62.300 -0.095 0.000 1.065 181 V CB -0.319 31.262 31.823 -0.403 0.000 0.703 181 V HN 0.422 nan 8.190 nan 0.000 0.464 182 E N 1.046 121.168 120.200 -0.130 0.000 2.072 182 E HA -0.190 4.161 4.350 0.001 0.000 0.190 182 E C 1.999 178.369 176.600 -0.385 0.000 0.982 182 E CA 1.593 57.834 56.400 -0.264 0.000 0.803 182 E CB -0.607 29.033 29.700 -0.100 0.000 0.755 182 E HN 0.808 nan 8.360 nan 0.000 0.453 183 I N -1.600 118.908 120.570 -0.104 0.000 2.163 183 I HA -0.157 4.014 4.170 0.001 0.000 0.240 183 I C 2.724 178.868 176.117 0.046 0.000 1.081 183 I CA 2.153 63.466 61.300 0.021 0.000 1.353 183 I CB -0.320 37.726 38.000 0.076 0.000 1.054 183 I HN 0.277 nan 8.210 nan 0.000 0.407 184 Q N 2.106 121.923 119.800 0.028 0.000 2.061 184 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 184 Q C 2.416 178.447 176.000 0.051 0.000 0.984 184 Q CA 2.911 58.758 55.803 0.074 0.000 0.846 184 Q CB -0.384 28.383 28.738 0.049 0.000 0.902 184 Q HN 0.787 nan 8.270 nan 0.000 0.421 185 S N -1.255 114.417 115.700 -0.047 0.000 2.419 185 S HA -0.218 4.252 4.470 0.001 0.000 0.235 185 S C 1.289 175.946 174.600 0.096 0.000 1.019 185 S CA 1.522 59.708 58.200 -0.024 0.000 0.982 185 S CB -0.722 62.431 63.200 -0.079 0.000 0.789 185 S HN 0.656 nan 8.310 nan 0.000 0.490 186 H N -0.104 119.045 119.070 0.131 0.000 2.547 186 H HA 0.332 4.889 4.556 0.001 0.000 0.266 186 H C -0.684 174.765 175.328 0.201 0.000 0.988 186 H CA -0.632 55.504 56.048 0.147 0.000 1.147 186 H CB 0.088 29.925 29.762 0.125 0.000 1.365 186 H HN 0.234 nan 8.280 nan 0.000 0.589 187 L N 1.850 123.262 121.223 0.315 0.000 2.260 187 L HA 0.244 4.584 4.340 0.001 0.000 0.289 187 L C 0.069 177.094 176.870 0.258 0.000 1.057 187 L CA 0.202 55.277 54.840 0.393 0.000 0.811 187 L CB 0.905 43.184 42.059 0.366 0.000 1.184 187 L HN 0.133 nan 8.230 nan 0.000 0.429 188 R N 3.337 123.967 120.500 0.216 0.000 2.412 188 R HA 0.437 4.778 4.340 0.001 0.000 0.304 188 R C -1.078 175.102 176.300 -0.200 0.000 1.066 188 R CA -0.599 55.520 56.100 0.033 0.000 0.923 188 R CB 1.426 31.777 30.300 0.084 0.000 1.156 188 R HN 0.558 nan 8.270 nan 0.000 0.513 189 H N 3.592 122.486 119.070 -0.293 0.000 3.038 189 H HA 0.198 4.755 4.556 0.001 0.000 0.362 189 H C -2.111 173.118 175.328 -0.164 0.000 1.167 189 H CA -1.755 54.075 56.048 -0.363 0.000 1.197 189 H CB 2.797 32.209 29.762 -0.583 0.000 1.840 189 H HN 0.228 nan 8.280 nan 0.000 0.540 190 P HA -0.096 nan 4.420 nan 0.000 0.221 190 P C 0.331 177.655 177.300 0.041 0.000 1.145 190 P CA 0.951 63.964 63.100 -0.146 0.000 0.795 190 P CB 0.582 32.146 31.700 -0.227 0.000 0.775 191 N N -0.279 118.609 118.700 0.313 0.000 2.251 191 N HA 0.218 4.959 4.740 0.001 0.000 0.217 191 N C 0.232 175.816 175.510 0.122 0.000 1.124 191 N CA 0.077 53.251 53.050 0.205 0.000 0.843 191 N CB 0.866 39.477 38.487 0.207 0.000 1.024 191 N HN 0.296 nan 8.380 nan 0.000 0.501 192 I N 1.243 121.889 120.570 0.127 0.000 2.466 192 I HA 0.192 4.363 4.170 0.001 0.000 0.289 192 I C -0.336 175.815 176.117 0.057 0.000 1.026 192 I CA -1.024 60.330 61.300 0.089 0.000 1.078 192 I CB 2.486 40.556 38.000 0.117 0.000 1.249 192 I HN -0.190 nan 8.210 nan 0.000 0.429 193 L N 6.734 127.984 121.223 0.045 0.000 2.540 193 L HA 0.103 4.444 4.340 0.001 0.000 0.276 193 L C 0.601 177.450 176.870 -0.035 0.000 1.212 193 L CA 0.667 55.507 54.840 -0.000 0.000 0.893 193 L CB 0.128 42.189 42.059 0.004 0.000 1.138 193 L HN 0.571 nan 8.230 nan 0.000 0.491 194 R N 4.942 125.366 120.500 -0.126 0.000 2.390 194 R HA 0.373 4.714 4.340 0.001 0.000 0.291 194 R C -1.047 175.041 176.300 -0.354 0.000 1.070 194 R CA -0.574 55.376 56.100 -0.251 0.000 1.014 194 R CB 0.586 30.637 30.300 -0.414 0.000 1.007 194 R HN 0.759 nan 8.270 nan 0.000 0.466 195 L N 5.873 126.951 121.223 -0.241 0.000 2.277 195 L HA 0.225 4.566 4.340 0.001 0.000 0.284 195 L C -0.265 176.542 176.870 -0.104 0.000 1.028 195 L CA -0.473 54.262 54.840 -0.175 0.000 0.835 195 L CB 0.812 42.798 42.059 -0.121 0.000 1.215 195 L HN 0.872 nan 8.230 nan 0.000 0.425 196 Y N 4.173 124.528 120.300 0.093 0.000 2.314 196 Y HA 0.155 4.706 4.550 0.001 0.000 0.293 196 Y C 1.582 177.619 175.900 0.229 0.000 1.129 196 Y CA 0.808 59.010 58.100 0.169 0.000 1.201 196 Y CB 0.246 38.818 38.460 0.186 0.000 0.999 196 Y HN 0.677 nan 8.280 nan 0.000 0.541 197 G N -1.683 107.320 108.800 0.339 0.000 2.336 197 G HA2 0.351 4.311 3.960 0.001 0.000 0.286 197 G HA3 0.351 4.311 3.960 0.001 0.000 0.286 197 G C -2.155 172.967 174.900 0.371 0.000 1.269 197 G CA -0.348 44.986 45.100 0.391 0.000 0.873 197 G HN 0.100 nan 8.290 nan 0.000 0.494 198 Y N -1.245 119.204 120.300 0.249 0.000 2.713 198 Y HA 0.836 5.386 4.550 0.001 0.000 0.335 198 Y C -1.403 174.732 175.900 0.391 0.000 1.222 198 Y CA -1.990 56.199 58.100 0.148 0.000 1.061 198 Y CB 0.983 39.431 38.460 -0.021 0.000 1.314 198 Y HN 1.703 nan 8.280 nan 0.000 0.453 199 F N -0.388 119.518 119.950 -0.073 0.000 2.779 199 F HA 0.820 5.348 4.527 0.001 0.000 0.316 199 F C -1.439 174.540 175.800 0.298 0.000 1.164 199 F CA -0.792 57.161 58.000 -0.078 0.000 0.924 199 F CB 1.667 40.691 39.000 0.040 0.000 1.348 199 F HN 1.012 nan 8.300 nan 0.000 0.467 200 H N -0.867 118.433 119.070 0.383 0.000 2.966 200 H HA 0.774 5.331 4.556 0.001 0.000 0.330 200 H C -2.138 173.424 175.328 0.391 0.000 1.292 200 H CA -0.523 55.770 56.048 0.408 0.000 1.127 200 H CB 1.823 31.760 29.762 0.291 0.000 1.863 200 H HN 0.813 nan 8.280 nan 0.000 0.543 201 D N -0.667 119.886 120.400 0.255 0.000 2.837 201 D HA 0.462 5.103 4.640 0.001 0.000 0.294 201 D C 1.227 177.663 176.300 0.226 0.000 1.158 201 D CA -0.154 53.916 54.000 0.116 0.000 1.073 201 D CB 0.326 41.255 40.800 0.214 0.000 1.419 201 D HN 0.563 nan 8.370 nan 0.000 0.584 202 A N -0.730 122.191 122.820 0.168 0.000 1.917 202 A HA -0.074 4.247 4.320 0.001 0.000 0.219 202 A C 1.891 179.581 177.584 0.176 0.000 1.182 202 A CA 3.272 55.408 52.037 0.164 0.000 0.633 202 A CB -1.332 17.735 19.000 0.111 0.000 0.819 202 A HN 0.787 nan 8.150 nan 0.000 0.448 203 T N -4.526 110.135 114.554 0.178 0.000 3.010 203 T HA 0.411 4.762 4.350 0.001 0.000 0.257 203 T C 0.620 175.429 174.700 0.181 0.000 1.020 203 T CA -0.344 61.848 62.100 0.154 0.000 0.938 203 T CB 0.164 69.094 68.868 0.104 0.000 1.049 203 T HN 0.443 nan 8.240 nan 0.000 0.522 204 R N -0.059 120.568 120.500 0.212 0.000 2.836 204 R HA 0.765 5.106 4.340 0.001 0.000 0.269 204 R C -1.808 174.540 176.300 0.079 0.000 1.010 204 R CA -0.954 55.197 56.100 0.085 0.000 0.930 204 R CB 2.446 32.672 30.300 -0.125 0.000 1.218 204 R HN 0.013 nan 8.270 nan 0.000 0.473 205 V N 1.848 121.689 119.914 -0.122 0.000 2.555 205 V HA 0.439 4.560 4.120 0.001 0.000 0.302 205 V C -1.362 174.519 176.094 -0.353 0.000 1.038 205 V CA -0.760 61.533 62.300 -0.012 0.000 0.887 205 V CB 1.388 33.241 31.823 0.050 0.000 0.991 205 V HN 0.552 nan 8.190 nan 0.000 0.434 206 Y N 4.431 124.553 120.300 -0.297 0.000 2.328 206 Y HA 0.648 5.198 4.550 0.001 0.000 0.336 206 Y C -0.128 175.484 175.900 -0.480 0.000 0.960 206 Y CA -0.839 56.920 58.100 -0.568 0.000 1.134 206 Y CB 1.509 39.209 38.460 -1.266 0.000 1.166 206 Y HN 0.402 nan 8.280 nan 0.000 0.464 207 L N 5.213 126.284 121.223 -0.254 0.000 2.282 207 L HA 0.533 4.874 4.340 0.001 0.000 0.288 207 L C -0.463 176.289 176.870 -0.198 0.000 1.033 207 L CA -0.635 54.059 54.840 -0.243 0.000 0.807 207 L CB 1.294 43.099 42.059 -0.423 0.000 1.209 207 L HN 0.568 nan 8.230 nan 0.000 0.423 208 I N 5.085 125.590 120.570 -0.108 0.000 2.281 208 I HA 0.276 4.447 4.170 0.001 0.000 0.293 208 I C -0.193 175.978 176.117 0.090 0.000 1.085 208 I CA -0.047 61.214 61.300 -0.064 0.000 1.257 208 I CB 0.405 38.381 38.000 -0.040 0.000 1.430 208 I HN 0.401 nan 8.210 nan 0.000 0.489 209 L N 5.306 126.558 121.223 0.050 0.000 2.334 209 L HA 0.451 4.792 4.340 0.001 0.000 0.270 209 L C 0.511 177.507 176.870 0.210 0.000 1.018 209 L CA -0.771 54.101 54.840 0.053 0.000 0.811 209 L CB 1.456 43.492 42.059 -0.039 0.000 1.271 209 L HN 0.545 nan 8.230 nan 0.000 0.443 210 E N 0.876 121.133 120.200 0.095 0.000 2.373 210 E HA -0.014 4.337 4.350 0.001 0.000 0.267 210 E C -1.581 175.121 176.600 0.169 0.000 1.032 210 E CA -0.369 56.171 56.400 0.234 0.000 0.889 210 E CB 0.753 30.472 29.700 0.032 0.000 0.984 210 E HN 0.418 nan 8.360 nan 0.000 0.425 211 Y N 2.907 123.235 120.300 0.047 0.000 2.326 211 Y HA 0.446 4.997 4.550 0.001 0.000 0.337 211 Y C -0.753 175.144 175.900 -0.006 0.000 1.023 211 Y CA -0.841 57.249 58.100 -0.017 0.000 1.143 211 Y CB 1.217 39.628 38.460 -0.081 0.000 1.183 211 Y HN 0.515 nan 8.280 nan 0.000 0.485 212 A N 9.661 132.059 122.820 -0.704 0.000 2.341 212 A HA 0.394 4.715 4.320 0.001 0.000 0.326 212 A C -1.909 175.141 177.584 -0.889 0.000 1.402 212 A CA -1.507 50.197 52.037 -0.555 0.000 0.957 212 A CB 0.133 18.960 19.000 -0.290 0.000 1.151 212 A HN 0.727 nan 8.150 nan 0.000 0.533 213 P HA -0.108 nan 4.420 nan 0.000 0.218 213 P C 0.717 177.921 177.300 -0.160 0.000 1.149 213 P CA 0.856 63.736 63.100 -0.366 0.000 0.817 213 P CB 0.235 31.906 31.700 -0.048 0.000 0.785 214 L N -1.020 120.118 121.223 -0.142 0.000 2.627 214 L HA 0.337 4.678 4.340 0.001 0.000 0.232 214 L C 1.478 178.307 176.870 -0.069 0.000 1.150 214 L CA 0.774 55.568 54.840 -0.077 0.000 0.917 214 L CB -1.099 40.925 42.059 -0.059 0.000 1.104 214 L HN 0.160 nan 8.230 nan 0.000 0.445 215 G N -0.550 108.193 108.800 -0.094 0.000 2.632 215 G HA2 -0.237 3.724 3.960 0.001 0.000 0.224 215 G HA3 -0.237 3.724 3.960 0.001 0.000 0.224 215 G C 0.045 174.921 174.900 -0.040 0.000 1.341 215 G CA -0.265 44.803 45.100 -0.052 0.000 0.880 215 G HN 0.384 nan 8.290 nan 0.000 0.566 216 T N -2.554 112.005 114.554 0.008 0.000 2.934 216 T HA 0.614 4.965 4.350 0.001 0.000 0.283 216 T C 1.515 176.254 174.700 0.065 0.000 1.005 216 T CA 0.296 62.420 62.100 0.041 0.000 1.041 216 T CB 1.751 70.687 68.868 0.112 0.000 1.042 216 T HN 1.322 nan 8.240 nan 0.000 0.505 217 V N 1.435 121.392 119.914 0.071 0.000 2.490 217 V HA -0.108 4.013 4.120 0.001 0.000 0.250 217 V C 2.012 178.259 176.094 0.255 0.000 1.061 217 V CA 1.809 64.186 62.300 0.128 0.000 1.064 217 V CB -1.399 30.480 31.823 0.093 0.000 0.670 217 V HN 0.949 nan 8.190 nan 0.000 0.461 218 Y N 1.285 121.650 120.300 0.107 0.000 2.097 218 Y HA -0.325 4.226 4.550 0.001 0.000 0.282 218 Y C 2.860 178.814 175.900 0.091 0.000 1.152 218 Y CA 2.316 60.475 58.100 0.099 0.000 1.136 218 Y CB -0.089 38.405 38.460 0.057 0.000 0.975 218 Y HN 0.091 nan 8.280 nan 0.000 0.498 219 R N 0.676 121.100 120.500 -0.126 0.000 2.081 219 R HA -0.220 4.120 4.340 0.001 0.000 0.235 219 R C 2.366 178.609 176.300 -0.095 0.000 1.131 219 R CA 1.864 57.838 56.100 -0.210 0.000 0.960 219 R CB -0.430 29.833 30.300 -0.062 0.000 0.856 219 R HN 0.580 nan 8.270 nan 0.000 0.436 220 E N 0.059 120.280 120.200 0.035 0.000 2.153 220 E HA -0.212 4.139 4.350 0.001 0.000 0.194 220 E C 1.775 178.515 176.600 0.232 0.000 0.988 220 E CA 0.948 57.429 56.400 0.135 0.000 0.811 220 E CB -0.003 29.802 29.700 0.173 0.000 0.746 220 E HN 0.303 nan 8.360 nan 0.000 0.466 221 L N 1.041 122.353 121.223 0.148 0.000 2.109 221 L HA -0.112 4.229 4.340 0.001 0.000 0.207 221 L C 2.182 178.996 176.870 -0.093 0.000 1.086 221 L CA 1.589 56.401 54.840 -0.046 0.000 0.760 221 L CB -0.272 41.736 42.059 -0.085 0.000 0.910 221 L HN 0.142 nan 8.230 nan 0.000 0.437 222 Q N -0.907 118.790 119.800 -0.172 0.000 2.084 222 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 222 Q C 2.104 178.059 176.000 -0.076 0.000 0.978 222 Q CA 1.502 57.203 55.803 -0.170 0.000 0.844 222 Q CB 0.010 28.587 28.738 -0.269 0.000 0.898 222 Q HN 0.299 nan 8.270 nan 0.000 0.426 223 K N 0.747 121.122 120.400 -0.041 0.000 1.973 223 K HA -0.071 4.250 4.320 0.001 0.000 0.210 223 K C 1.852 178.463 176.600 0.018 0.000 1.045 223 K CA 1.179 57.463 56.287 -0.005 0.000 0.937 223 K CB -0.267 32.241 32.500 0.013 0.000 0.721 223 K HN 0.115 nan 8.250 nan 0.000 0.438 224 L N 0.001 121.265 121.223 0.068 0.000 2.478 224 L HA 0.028 4.369 4.340 0.001 0.000 0.223 224 L C 0.840 177.725 176.870 0.024 0.000 1.140 224 L CA 0.340 55.228 54.840 0.081 0.000 0.842 224 L CB -0.179 42.008 42.059 0.215 0.000 0.953 224 L HN 0.188 nan 8.230 nan 0.000 0.452 225 S N -0.481 115.207 115.700 -0.020 0.000 1.539 225 S HA -0.248 4.223 4.470 0.001 0.000 0.239 225 S C 0.330 174.867 174.600 -0.105 0.000 0.755 225 S CA 2.170 60.340 58.200 -0.050 0.000 1.322 225 S CB -0.626 62.554 63.200 -0.034 0.000 1.628 225 S HN 0.716 nan 8.310 nan 0.000 0.515 226 K N -0.095 120.240 120.400 -0.108 0.000 2.568 226 K HA 0.676 4.996 4.320 0.001 0.000 0.273 226 K C -1.410 175.178 176.600 -0.019 0.000 0.951 226 K CA -0.969 55.214 56.287 -0.174 0.000 0.854 226 K CB 0.906 33.353 32.500 -0.089 0.000 1.424 226 K HN 0.074 nan 8.250 nan 0.000 0.427 227 F N 1.377 121.336 119.950 0.015 0.000 2.408 227 F HA 0.276 4.803 4.527 0.001 0.000 0.325 227 F C 0.827 176.608 175.800 -0.032 0.000 1.082 227 F CA -0.968 57.005 58.000 -0.044 0.000 1.032 227 F CB 0.632 39.572 39.000 -0.101 0.000 1.259 227 F HN 0.693 nan 8.300 nan 0.000 0.503 228 D N -0.094 120.389 120.400 0.139 0.000 2.423 228 D HA 0.107 4.747 4.640 0.001 0.000 0.255 228 D C 0.514 176.861 176.300 0.078 0.000 1.174 228 D CA -0.319 53.716 54.000 0.058 0.000 1.008 228 D CB 0.571 41.361 40.800 -0.017 0.000 1.101 228 D HN 0.611 nan 8.370 nan 0.000 0.516 229 E N -0.674 119.574 120.200 0.079 0.000 2.077 229 E HA -0.248 4.103 4.350 0.001 0.000 0.193 229 E C 1.784 178.289 176.600 -0.159 0.000 0.989 229 E CA 1.012 57.453 56.400 0.068 0.000 0.800 229 E CB -0.012 29.736 29.700 0.080 0.000 0.746 229 E HN 0.583 nan 8.360 nan 0.000 0.452 230 Q N 0.978 120.675 119.800 -0.171 0.000 2.079 230 Q HA -0.173 4.168 4.340 0.001 0.000 0.200 230 Q C 2.308 178.155 176.000 -0.256 0.000 0.974 230 Q CA 1.106 56.774 55.803 -0.224 0.000 0.840 230 Q CB 0.051 28.680 28.738 -0.182 0.000 0.898 230 Q HN 0.064 nan 8.270 nan 0.000 0.430 231 R N -0.601 119.724 120.500 -0.291 0.000 2.090 231 R HA -0.079 4.262 4.340 0.001 0.000 0.228 231 R C 1.919 177.876 176.300 -0.572 0.000 1.110 231 R CA 1.693 57.467 56.100 -0.543 0.000 0.973 231 R CB -0.117 29.786 30.300 -0.661 0.000 0.869 231 R HN 0.261 nan 8.270 nan 0.000 0.440 232 T N 0.683 115.138 114.554 -0.165 0.000 2.737 232 T HA -0.073 4.278 4.350 0.001 0.000 0.265 232 T C 1.808 176.631 174.700 0.206 0.000 1.038 232 T CA 1.380 63.589 62.100 0.181 0.000 1.144 232 T CB -0.232 68.907 68.868 0.453 0.000 0.866 232 T HN 0.415 nan 8.240 nan 0.000 0.434 233 A N 1.279 124.101 122.820 0.004 0.000 1.933 233 A HA -0.104 4.217 4.320 0.001 0.000 0.218 233 A C 2.529 180.111 177.584 -0.003 0.000 1.175 233 A CA 1.968 53.968 52.037 -0.062 0.000 0.628 233 A CB -1.145 17.593 19.000 -0.435 0.000 0.814 233 A HN 0.484 nan 8.150 nan 0.000 0.444 234 T N -1.000 113.512 114.554 -0.071 0.000 2.737 234 T HA -0.123 4.228 4.350 0.001 0.000 0.265 234 T C 1.793 176.584 174.700 0.150 0.000 1.038 234 T CA 1.497 63.586 62.100 -0.019 0.000 1.144 234 T CB -0.436 68.366 68.868 -0.111 0.000 0.866 234 T HN 0.473 nan 8.240 nan 0.000 0.434 235 Y N 1.230 121.541 120.300 0.018 0.000 2.165 235 Y HA -0.045 4.506 4.550 0.001 0.000 0.286 235 Y C 2.447 178.453 175.900 0.177 0.000 1.155 235 Y CA -0.337 57.807 58.100 0.073 0.000 1.164 235 Y CB -0.885 37.593 38.460 0.030 0.000 0.978 235 Y HN 0.168 nan 8.280 nan 0.000 0.513 236 I N -0.625 120.181 120.570 0.392 0.000 2.315 236 I HA -0.237 3.934 4.170 0.001 0.000 0.248 236 I C 2.153 178.374 176.117 0.173 0.000 1.117 236 I CA 1.410 62.877 61.300 0.278 0.000 1.404 236 I CB -1.616 36.546 38.000 0.270 0.000 1.071 236 I HN 0.169 nan 8.210 nan 0.000 0.419 237 T N 0.752 115.397 114.554 0.151 0.000 2.746 237 T HA -0.170 4.181 4.350 0.001 0.000 0.267 237 T C 1.762 176.522 174.700 0.101 0.000 1.039 237 T CA 1.360 63.524 62.100 0.105 0.000 1.142 237 T CB -0.169 68.745 68.868 0.076 0.000 0.866 237 T HN 0.431 nan 8.240 nan 0.000 0.444 238 E N 0.700 120.972 120.200 0.120 0.000 2.106 238 E HA -0.018 4.333 4.350 0.001 0.000 0.192 238 E C 2.201 178.844 176.600 0.071 0.000 0.984 238 E CA 0.708 57.172 56.400 0.106 0.000 0.806 238 E CB -0.243 29.521 29.700 0.107 0.000 0.750 238 E HN 0.405 nan 8.360 nan 0.000 0.458 239 L N 0.581 121.845 121.223 0.068 0.000 2.027 239 L HA -0.125 4.216 4.340 0.001 0.000 0.206 239 L C 2.595 179.447 176.870 -0.031 0.000 1.074 239 L CA 0.948 55.794 54.840 0.011 0.000 0.745 239 L CB -0.403 41.684 42.059 0.047 0.000 0.898 239 L HN 0.137 nan 8.230 nan 0.000 0.433 240 A N 0.058 122.883 122.820 0.008 0.000 1.933 240 A HA -0.212 4.108 4.320 0.001 0.000 0.218 240 A C 2.058 179.624 177.584 -0.030 0.000 1.175 240 A CA 1.805 53.834 52.037 -0.013 0.000 0.628 240 A CB -0.552 18.468 19.000 0.032 0.000 0.814 240 A HN 0.445 nan 8.150 nan 0.000 0.444 241 N N 0.363 119.069 118.700 0.009 0.000 2.142 241 N HA -0.102 4.639 4.740 0.001 0.000 0.186 241 N C 1.965 177.399 175.510 -0.127 0.000 1.023 241 N CA 1.548 54.619 53.050 0.036 0.000 0.852 241 N CB -0.518 38.060 38.487 0.152 0.000 0.998 241 N HN 0.466 nan 8.380 nan 0.000 0.424 242 A N 1.505 124.166 122.820 -0.264 0.000 1.898 242 A HA -0.031 4.290 4.320 0.001 0.000 0.216 242 A C 2.414 179.855 177.584 -0.237 0.000 1.181 242 A CA 0.859 52.589 52.037 -0.511 0.000 0.620 242 A CB -0.730 18.087 19.000 -0.305 0.000 0.819 242 A HN 0.189 nan 8.150 nan 0.000 0.442 243 L N -0.263 120.830 121.223 -0.217 0.000 2.083 243 L HA -0.161 4.180 4.340 0.001 0.000 0.209 243 L C 2.820 179.455 176.870 -0.392 0.000 1.083 243 L CA 1.434 56.094 54.840 -0.299 0.000 0.752 243 L CB -0.499 41.362 42.059 -0.330 0.000 0.899 243 L HN 0.335 nan 8.230 nan 0.000 0.433 244 S N -0.904 114.661 115.700 -0.224 0.000 2.368 244 S HA -0.240 4.231 4.470 0.001 0.000 0.225 244 S C 1.859 176.456 174.600 -0.006 0.000 1.030 244 S CA 1.307 59.439 58.200 -0.113 0.000 0.999 244 S CB -0.464 62.737 63.200 0.002 0.000 0.844 244 S HN 0.448 nan 8.310 nan 0.000 0.459 245 Y N 1.548 121.792 120.300 -0.094 0.000 2.181 245 Y HA -0.243 4.308 4.550 0.001 0.000 0.288 245 Y C 2.499 178.409 175.900 0.018 0.000 1.146 245 Y CA 1.118 59.208 58.100 -0.017 0.000 1.164 245 Y CB -0.786 37.647 38.460 -0.045 0.000 0.982 245 Y HN 0.244 nan 8.280 nan 0.000 0.515 246 C N 0.349 119.648 119.300 -0.001 0.000 2.429 246 C HA -0.199 4.262 4.460 0.001 0.000 0.277 246 C C 2.545 177.562 174.990 0.044 0.000 1.262 246 C CA 1.652 60.677 59.018 0.011 0.000 1.733 246 C CB -1.578 26.263 27.740 0.168 0.000 2.010 246 C HN 0.676 nan 8.230 nan 0.000 0.483 247 H N 0.723 119.769 119.070 -0.039 0.000 2.352 247 H HA -0.149 4.408 4.556 0.001 0.000 0.299 247 H C 2.469 177.756 175.328 -0.067 0.000 1.097 247 H CA 1.563 57.590 56.048 -0.035 0.000 1.311 247 H CB -0.108 29.649 29.762 -0.009 0.000 1.377 247 H HN 0.607 nan 8.280 nan 0.000 0.504 248 S N 0.669 116.384 115.700 0.025 0.000 2.469 248 S HA -0.084 4.386 4.470 0.001 0.000 0.238 248 S C 1.527 176.069 174.600 -0.097 0.000 0.998 248 S CA 0.882 59.056 58.200 -0.043 0.000 0.957 248 S CB 0.062 63.218 63.200 -0.072 0.000 0.764 248 S HN 0.250 nan 8.310 nan 0.000 0.514 249 K N 0.804 121.117 120.400 -0.144 0.000 2.358 249 K HA 0.281 4.602 4.320 0.001 0.000 0.197 249 K C 0.177 176.758 176.600 -0.031 0.000 1.025 249 K CA -0.103 56.114 56.287 -0.115 0.000 1.104 249 K CB -0.059 32.328 32.500 -0.189 0.000 0.855 249 K HN 0.449 nan 8.250 nan 0.000 0.531 250 R N -0.030 120.462 120.500 -0.012 0.000 3.656 250 R HA -0.110 4.230 4.340 0.001 0.000 0.297 250 R C -0.712 175.595 176.300 0.012 0.000 1.166 250 R CA 0.302 56.399 56.100 -0.005 0.000 0.799 250 R CB -2.415 27.879 30.300 -0.010 0.000 1.285 250 R HN -0.094 nan 8.270 nan 0.000 0.477 251 V N 2.080 122.017 119.914 0.038 0.000 2.384 251 V HA 0.526 4.646 4.120 0.001 0.000 0.287 251 V C 0.455 176.573 176.094 0.039 0.000 1.020 251 V CA -0.415 61.902 62.300 0.029 0.000 0.850 251 V CB 1.848 33.705 31.823 0.057 0.000 0.987 251 V HN 0.146 nan 8.190 nan 0.000 0.436 252 I N 4.267 124.802 120.570 -0.059 0.000 2.509 252 I HA 0.502 4.673 4.170 0.001 0.000 0.293 252 I C -0.469 175.486 176.117 -0.270 0.000 1.020 252 I CA -0.737 60.556 61.300 -0.012 0.000 1.088 252 I CB 2.084 40.087 38.000 0.005 0.000 1.267 252 I HN 0.604 nan 8.210 nan 0.000 0.430 253 H N 4.288 123.169 119.070 -0.315 0.000 2.499 253 H HA 0.533 5.090 4.556 0.001 0.000 0.352 253 H C -0.517 174.667 175.328 -0.241 0.000 1.237 253 H CA -0.585 55.166 56.048 -0.494 0.000 1.343 253 H CB 0.865 30.381 29.762 -0.410 0.000 1.578 253 H HN 0.302 nan 8.280 nan 0.000 0.577 254 R N 2.074 122.521 120.500 -0.088 0.000 2.443 254 R HA 0.213 4.554 4.340 0.001 0.000 0.287 254 R C -1.286 174.999 176.300 -0.026 0.000 1.425 254 R CA -0.595 55.467 56.100 -0.064 0.000 1.300 254 R CB 0.163 30.416 30.300 -0.078 0.000 1.129 254 R HN 1.008 nan 8.270 nan 0.000 0.577 255 D N 1.142 121.544 120.400 0.004 0.000 8.956 255 D HA -0.182 4.458 4.640 0.001 0.000 0.275 255 D C -0.734 175.566 176.300 -0.000 0.000 2.495 255 D CA 0.371 54.392 54.000 0.036 0.000 2.321 255 D CB -0.349 40.477 40.800 0.043 0.000 0.956 255 D HN 0.538 nan 8.370 nan 0.000 0.669 256 I N -1.024 119.536 120.570 -0.015 0.000 2.410 256 I HA 0.551 4.722 4.170 0.001 0.000 0.286 256 I C -0.532 175.481 176.117 -0.173 0.000 1.009 256 I CA -0.947 60.310 61.300 -0.070 0.000 1.111 256 I CB 1.269 39.223 38.000 -0.076 0.000 1.262 256 I HN 0.333 nan 8.210 nan 0.000 0.443 257 K N 6.092 126.314 120.400 -0.296 0.000 2.095 257 K HA 0.464 4.785 4.320 0.001 0.000 0.252 257 K C -2.079 174.388 176.600 -0.221 0.000 0.977 257 K CA -1.640 54.323 56.287 -0.539 0.000 0.900 257 K CB 1.284 33.372 32.500 -0.686 0.000 1.060 257 K HN 0.307 nan 8.250 nan 0.000 0.449 258 P HA -0.179 nan 4.420 nan 0.000 0.217 258 P C 0.152 177.506 177.300 0.090 0.000 1.148 258 P CA 1.389 64.559 63.100 0.117 0.000 0.828 258 P CB 0.226 32.096 31.700 0.284 0.000 0.783 259 E N -1.147 119.020 120.200 -0.054 0.000 2.418 259 E HA -0.050 4.300 4.350 0.001 0.000 0.197 259 E C 0.911 177.499 176.600 -0.020 0.000 1.026 259 E CA 0.600 56.981 56.400 -0.032 0.000 0.862 259 E CB -0.686 28.896 29.700 -0.196 0.000 0.799 259 E HN 0.338 nan 8.360 nan 0.000 0.518 260 N N 0.332 119.009 118.700 -0.038 0.000 2.235 260 N HA 0.113 4.854 4.740 0.001 0.000 0.209 260 N C -0.548 174.968 175.510 0.009 0.000 1.122 260 N CA 0.146 53.191 53.050 -0.009 0.000 0.845 260 N CB 0.861 39.342 38.487 -0.011 0.000 1.004 260 N HN 0.150 nan 8.380 nan 0.000 0.499 261 L N 1.603 122.831 121.223 0.009 0.000 2.316 261 L HA 0.469 4.810 4.340 0.001 0.000 0.280 261 L C -0.164 176.689 176.870 -0.028 0.000 1.006 261 L CA -0.397 54.438 54.840 -0.008 0.000 0.836 261 L CB 1.513 43.576 42.059 0.005 0.000 1.221 261 L HN -0.197 nan 8.230 nan 0.000 0.418 262 L N 3.744 124.940 121.223 -0.046 0.000 2.387 262 L HA 0.567 4.907 4.340 0.001 0.000 0.266 262 L C -0.410 176.398 176.870 -0.103 0.000 1.059 262 L CA -0.728 54.071 54.840 -0.069 0.000 0.801 262 L CB 1.807 43.822 42.059 -0.073 0.000 1.223 262 L HN 0.438 nan 8.230 nan 0.000 0.456 263 L N 0.796 121.950 121.223 -0.115 0.000 2.325 263 L HA 0.494 4.835 4.340 0.001 0.000 0.281 263 L C 0.556 177.358 176.870 -0.114 0.000 1.004 263 L CA -0.496 54.275 54.840 -0.116 0.000 0.823 263 L CB 1.589 43.586 42.059 -0.103 0.000 1.236 263 L HN 0.654 nan 8.230 nan 0.000 0.415 264 G N 0.388 109.137 108.800 -0.085 0.000 2.611 264 G HA2 0.083 4.044 3.960 0.001 0.000 0.273 264 G HA3 0.083 4.044 3.960 0.001 0.000 0.273 264 G C 0.937 175.807 174.900 -0.050 0.000 1.305 264 G CA 0.016 45.077 45.100 -0.066 0.000 1.010 264 G HN 0.611 nan 8.290 nan 0.000 0.509 265 S N -0.839 114.848 115.700 -0.022 0.000 2.383 265 S HA -0.081 4.390 4.470 0.001 0.000 0.229 265 S C 2.258 176.857 174.600 -0.001 0.000 1.030 265 S CA 1.785 59.984 58.200 -0.000 0.000 1.002 265 S CB -0.379 62.841 63.200 0.033 0.000 0.829 265 S HN 0.902 nan 8.310 nan 0.000 0.467 266 A N -0.731 122.088 122.820 -0.001 0.000 2.307 266 A HA 0.549 4.870 4.320 0.001 0.000 0.218 266 A C 1.507 179.085 177.584 -0.009 0.000 1.228 266 A CA 0.734 52.769 52.037 -0.003 0.000 0.857 266 A CB -0.788 18.212 19.000 0.000 0.000 0.897 266 A HN 1.220 nan 8.150 nan 0.000 0.495 267 G N -0.094 108.696 108.800 -0.016 0.000 2.176 267 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 267 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 267 G C -0.147 174.754 174.900 0.002 0.000 0.979 267 G CA 0.314 45.406 45.100 -0.013 0.000 0.641 267 G HN 0.687 nan 8.290 nan 0.000 0.530 268 E N 0.058 120.255 120.200 -0.006 0.000 2.390 268 E HA 0.608 4.959 4.350 0.001 0.000 0.261 268 E C 0.666 177.231 176.600 -0.059 0.000 1.076 268 E CA -0.761 55.638 56.400 -0.002 0.000 0.905 268 E CB 1.038 30.740 29.700 0.004 0.000 0.984 268 E HN 0.474 nan 8.360 nan 0.000 0.427 269 L N 1.441 122.609 121.223 -0.091 0.000 2.397 269 L HA 0.244 4.585 4.340 0.001 0.000 0.271 269 L C -0.645 176.183 176.870 -0.071 0.000 1.148 269 L CA -0.283 54.458 54.840 -0.164 0.000 0.825 269 L CB 0.395 42.305 42.059 -0.248 0.000 1.117 269 L HN 0.333 nan 8.230 nan 0.000 0.456 270 K N 7.122 127.480 120.400 -0.070 0.000 2.502 270 K HA 0.408 4.729 4.320 0.001 0.000 0.254 270 K C -0.875 175.718 176.600 -0.012 0.000 0.947 270 K CA -0.433 55.840 56.287 -0.024 0.000 0.834 270 K CB 1.969 34.451 32.500 -0.029 0.000 1.112 270 K HN 0.597 nan 8.250 nan 0.000 0.427 271 I N 2.722 123.299 120.570 0.011 0.000 2.436 271 I HA 0.037 4.208 4.170 0.001 0.000 0.289 271 I C 0.862 177.036 176.117 0.096 0.000 1.083 271 I CA -0.178 61.142 61.300 0.033 0.000 1.372 271 I CB 0.760 38.765 38.000 0.008 0.000 1.408 271 I HN 0.544 nan 8.210 nan 0.000 0.516 272 A N 6.684 129.559 122.820 0.092 0.000 2.386 272 A HA 0.094 4.415 4.320 0.001 0.000 0.248 272 A C 0.366 178.076 177.584 0.210 0.000 1.082 272 A CA -0.721 51.382 52.037 0.110 0.000 0.789 272 A CB 0.108 19.151 19.000 0.072 0.000 1.025 272 A HN 0.828 nan 8.150 nan 0.000 0.490 273 D N 2.200 122.714 120.400 0.190 0.000 2.659 273 D HA -0.038 4.602 4.640 0.001 0.000 0.264 273 D C -0.073 176.431 176.300 0.339 0.000 1.329 273 D CA 0.266 54.429 54.000 0.273 0.000 0.963 273 D CB -0.645 40.260 40.800 0.175 0.000 1.136 273 D HN 0.371 nan 8.370 nan 0.000 0.554 274 F N 0.990 121.046 119.950 0.175 0.000 2.608 274 F HA 0.375 4.902 4.527 0.001 0.000 0.380 274 F C 1.127 176.810 175.800 -0.196 0.000 1.083 274 F CA 0.086 58.105 58.000 0.031 0.000 1.266 274 F CB -0.018 38.983 39.000 0.002 0.000 1.076 274 F HN 0.749 nan 8.300 nan 0.000 0.574 275 G N 2.963 111.660 108.800 -0.172 0.000 2.548 275 G HA2 -0.129 3.832 3.960 0.001 0.000 0.208 275 G HA3 -0.129 3.832 3.960 0.001 0.000 0.208 275 G C -0.577 174.105 174.900 -0.363 0.000 1.308 275 G CA -0.198 44.577 45.100 -0.541 0.000 0.924 275 G HN 1.727 nan 8.290 nan 0.000 0.540 276 W N -1.349 119.822 121.300 -0.215 0.000 4.973 276 W HA -0.116 4.544 4.660 0.001 0.000 0.350 276 W C 1.162 177.550 176.519 -0.218 0.000 1.280 276 W CA 0.697 57.908 57.345 -0.222 0.000 0.854 276 W CB -2.137 27.204 29.460 -0.198 0.000 2.367 276 W HN 1.480 nan 8.180 nan 0.000 1.511 277 S N 0.055 115.698 115.700 -0.095 0.000 2.576 277 S HA 0.267 4.737 4.470 0.001 0.000 0.272 277 S C 0.792 175.313 174.600 -0.131 0.000 1.352 277 S CA 0.254 58.392 58.200 -0.103 0.000 1.021 277 S CB 1.621 64.736 63.200 -0.141 0.000 0.887 277 S HN 0.361 nan 8.310 nan 0.000 0.542 278 V N 3.910 123.797 119.914 -0.045 0.000 3.565 278 V HA 0.303 4.424 4.120 0.001 0.000 0.260 278 V C 0.835 177.021 176.094 0.154 0.000 1.231 278 V CA 2.455 64.774 62.300 0.032 0.000 1.100 278 V CB -1.337 30.463 31.823 -0.038 0.000 0.807 278 V HN 1.387 nan 8.190 nan 0.000 0.454 291 T N 0.174 114.791 114.554 0.106 0.000 2.766 291 T HA 0.309 4.660 4.350 0.001 0.000 0.295 291 T C 1.703 176.528 174.700 0.207 0.000 1.024 291 T CA -0.136 62.065 62.100 0.167 0.000 1.018 291 T CB 1.059 70.029 68.868 0.170 0.000 1.002 291 T HN 0.871 nan 8.240 nan 0.000 0.532 292 L N 0.740 122.062 121.223 0.164 0.000 2.081 292 L HA -0.074 4.267 4.340 0.001 0.000 0.212 292 L C 1.912 178.839 176.870 0.096 0.000 1.080 292 L CA 1.948 56.869 54.840 0.135 0.000 0.754 292 L CB -1.362 40.798 42.059 0.169 0.000 0.893 292 L HN 0.820 nan 8.230 nan 0.000 0.433 293 D N -2.149 118.285 120.400 0.058 0.000 2.311 293 D HA -0.213 4.427 4.640 0.001 0.000 0.212 293 D C 0.969 177.130 176.300 -0.231 0.000 0.972 293 D CA 1.333 55.265 54.000 -0.113 0.000 0.887 293 D CB -0.033 40.584 40.800 -0.304 0.000 0.915 293 D HN 0.517 nan 8.370 nan 0.000 0.497 294 Y N -0.517 119.844 120.300 0.101 0.000 2.467 294 Y HA 0.304 4.855 4.550 0.001 0.000 0.250 294 Y C 0.246 176.234 175.900 0.147 0.000 1.155 294 Y CA -0.329 57.848 58.100 0.128 0.000 1.249 294 Y CB 0.244 38.739 38.460 0.058 0.000 1.146 294 Y HN -0.159 nan 8.280 nan 0.000 0.524 295 L N 4.335 125.659 121.223 0.168 0.000 2.305 295 L HA 0.314 4.655 4.340 0.001 0.000 0.281 295 L C -2.177 174.550 176.870 -0.239 0.000 1.085 295 L CA -2.034 52.798 54.840 -0.013 0.000 0.813 295 L CB 0.836 42.863 42.059 -0.054 0.000 1.157 295 L HN -0.137 nan 8.230 nan 0.000 0.436 296 P HA 0.188 nan 4.420 nan 0.000 0.274 296 P C -2.385 174.361 177.300 -0.922 0.000 1.237 296 P CA -1.673 60.620 63.100 -1.344 0.000 0.793 296 P CB 0.649 31.678 31.700 -1.118 0.000 0.977 297 P HA -0.230 nan 4.420 nan 0.000 0.216 297 P C 1.615 178.614 177.300 -0.501 0.000 1.157 297 P CA 1.844 64.503 63.100 -0.735 0.000 0.880 297 P CB -0.232 30.964 31.700 -0.841 0.000 0.791 298 E N -0.637 119.269 120.200 -0.491 0.000 2.204 298 E HA -0.183 4.167 4.350 0.001 0.000 0.195 298 E C 1.850 178.336 176.600 -0.190 0.000 0.990 298 E CA 1.321 57.554 56.400 -0.279 0.000 0.821 298 E CB -1.042 28.528 29.700 -0.215 0.000 0.750 298 E HN 0.315 nan 8.360 nan 0.000 0.477 299 M N 0.780 120.214 119.600 -0.277 0.000 2.248 299 M HA 0.076 4.557 4.480 0.001 0.000 0.265 299 M C 2.608 178.816 176.300 -0.155 0.000 1.079 299 M CA 0.987 56.136 55.300 -0.251 0.000 1.150 299 M CB -0.148 32.224 32.600 -0.380 0.000 1.366 299 M HN 0.161 nan 8.290 nan 0.000 0.433 300 I N -2.292 118.183 120.570 -0.157 0.000 2.617 300 I HA -0.112 4.059 4.170 0.001 0.000 0.256 300 I C 1.296 177.453 176.117 0.066 0.000 1.167 300 I CA 1.380 62.666 61.300 -0.024 0.000 1.469 300 I CB -0.576 37.428 38.000 0.006 0.000 1.098 300 I HN 0.228 nan 8.210 nan 0.000 0.436 301 E N 1.392 121.587 120.200 -0.008 0.000 2.418 301 E HA 0.054 4.405 4.350 0.001 0.000 0.197 301 E C 1.669 178.285 176.600 0.026 0.000 1.026 301 E CA 0.716 57.145 56.400 0.047 0.000 0.862 301 E CB 0.030 29.722 29.700 -0.013 0.000 0.799 301 E HN 0.801 nan 8.360 nan 0.000 0.518 302 G N 1.443 110.245 108.800 0.004 0.000 2.195 302 G HA2 -0.322 3.639 3.960 0.001 0.000 0.246 302 G HA3 -0.322 3.639 3.960 0.001 0.000 0.246 302 G C 0.412 175.323 174.900 0.018 0.000 0.984 302 G CA 0.306 45.414 45.100 0.013 0.000 0.633 302 G HN 0.169 nan 8.290 nan 0.000 0.525 303 R N -0.384 120.119 120.500 0.005 0.000 2.896 303 R HA 0.621 4.962 4.340 0.001 0.000 0.283 303 R C 1.218 177.531 176.300 0.023 0.000 1.201 303 R CA -0.212 55.888 56.100 -0.000 0.000 1.178 303 R CB 0.167 30.453 30.300 -0.022 0.000 1.152 303 R HN 0.318 nan 8.270 nan 0.000 0.590 304 M N 1.991 121.581 119.600 -0.017 0.000 2.233 304 M HA 0.123 4.604 4.480 0.001 0.000 0.350 304 M C -0.144 176.138 176.300 -0.029 0.000 1.176 304 M CA 0.397 55.657 55.300 -0.066 0.000 1.150 304 M CB 0.739 33.288 32.600 -0.085 0.000 1.530 304 M HN 0.602 nan 8.290 nan 0.000 0.459 305 H N 0.525 119.547 119.070 -0.080 0.000 2.895 305 H HA 0.637 5.194 4.556 0.001 0.000 0.373 305 H C -1.780 173.502 175.328 -0.077 0.000 1.174 305 H CA -0.961 55.032 56.048 -0.091 0.000 1.144 305 H CB 1.749 31.447 29.762 -0.106 0.000 1.793 305 H HN 0.750 nan 8.280 nan 0.000 0.551 306 D N 1.220 121.636 120.400 0.026 0.000 3.096 306 D HA -0.011 4.630 4.640 0.001 0.000 0.277 306 D C 0.826 177.120 176.300 -0.011 0.000 1.256 306 D CA -0.295 53.685 54.000 -0.032 0.000 1.044 306 D CB 0.362 41.120 40.800 -0.070 0.000 1.318 306 D HN 0.564 nan 8.370 nan 0.000 0.622 307 E N 0.324 120.466 120.200 -0.095 0.000 2.209 307 E HA -0.160 4.190 4.350 0.001 0.000 0.196 307 E C 1.439 178.029 176.600 -0.016 0.000 0.993 307 E CA 1.183 57.480 56.400 -0.173 0.000 0.819 307 E CB -0.225 29.159 29.700 -0.527 0.000 0.745 307 E HN 0.154 nan 8.360 nan 0.000 0.477 308 K N 0.926 121.328 120.400 0.004 0.000 2.442 308 K HA -0.058 4.263 4.320 0.001 0.000 0.198 308 K C 2.145 178.800 176.600 0.092 0.000 1.044 308 K CA 1.150 57.474 56.287 0.062 0.000 0.948 308 K CB -0.440 32.084 32.500 0.040 0.000 0.762 308 K HN 0.427 nan 8.250 nan 0.000 0.472 309 V N -0.823 119.132 119.914 0.068 0.000 2.490 309 V HA -0.198 3.922 4.120 0.001 0.000 0.250 309 V C 1.583 177.754 176.094 0.129 0.000 1.061 309 V CA 1.748 64.084 62.300 0.059 0.000 1.064 309 V CB -0.377 31.447 31.823 0.002 0.000 0.670 309 V HN 0.045 nan 8.190 nan 0.000 0.461 310 D N 0.460 120.944 120.400 0.141 0.000 2.219 310 D HA -0.055 4.586 4.640 0.001 0.000 0.205 310 D C 2.140 178.509 176.300 0.116 0.000 0.970 310 D CA 1.037 55.113 54.000 0.127 0.000 0.851 310 D CB -0.043 40.856 40.800 0.165 0.000 0.943 310 D HN 0.351 nan 8.370 nan 0.000 0.488 311 L N 0.117 121.427 121.223 0.145 0.000 2.109 311 L HA -0.110 4.231 4.340 0.001 0.000 0.207 311 L C 2.226 179.171 176.870 0.125 0.000 1.086 311 L CA 0.942 55.851 54.840 0.115 0.000 0.760 311 L CB -1.086 41.045 42.059 0.121 0.000 0.910 311 L HN 0.336 nan 8.230 nan 0.000 0.437 312 W N 0.723 122.014 121.300 -0.015 0.000 2.381 312 W HA -0.187 4.474 4.660 0.001 0.000 0.301 312 W C 2.348 178.847 176.519 -0.034 0.000 1.205 312 W CA 1.512 58.839 57.345 -0.031 0.000 1.285 312 W CB -0.146 29.289 29.460 -0.043 0.000 1.133 312 W HN 0.120 nan 8.180 nan 0.000 0.521 313 S N 1.399 117.232 115.700 0.221 0.000 2.370 313 S HA -0.227 4.244 4.470 0.001 0.000 0.226 313 S C 1.732 176.310 174.600 -0.037 0.000 1.033 313 S CA 1.536 59.805 58.200 0.114 0.000 1.011 313 S CB -0.797 62.465 63.200 0.104 0.000 0.852 313 S HN 0.147 nan 8.310 nan 0.000 0.457 314 L N 1.692 122.891 121.223 -0.041 0.000 2.079 314 L HA -0.052 4.289 4.340 0.001 0.000 0.210 314 L C 2.376 179.153 176.870 -0.155 0.000 1.081 314 L CA 1.817 56.612 54.840 -0.075 0.000 0.752 314 L CB -1.366 40.674 42.059 -0.032 0.000 0.896 314 L HN 0.376 nan 8.230 nan 0.000 0.433 315 G N -1.948 106.717 108.800 -0.225 0.000 2.403 315 G HA2 -0.143 3.818 3.960 0.001 0.000 0.216 315 G HA3 -0.143 3.818 3.960 0.001 0.000 0.216 315 G C 1.585 176.236 174.900 -0.414 0.000 1.154 315 G CA 0.836 45.733 45.100 -0.339 0.000 0.784 315 G HN 0.289 nan 8.290 nan 0.000 0.538 316 V N 0.724 120.367 119.914 -0.451 0.000 2.343 316 V HA -0.094 4.027 4.120 0.001 0.000 0.247 316 V C 2.810 178.733 176.094 -0.285 0.000 1.051 316 V CA 1.033 63.083 62.300 -0.417 0.000 1.036 316 V CB -0.345 31.309 31.823 -0.280 0.000 0.654 316 V HN 0.196 nan 8.190 nan 0.000 0.451 317 L N -0.636 120.412 121.223 -0.292 0.000 2.027 317 L HA -0.140 4.201 4.340 0.001 0.000 0.206 317 L C 2.595 178.999 176.870 -0.776 0.000 1.074 317 L CA 1.913 56.415 54.840 -0.563 0.000 0.745 317 L CB -1.557 40.169 42.059 -0.556 0.000 0.898 317 L HN 0.480 nan 8.230 nan 0.000 0.433 318 C N -1.220 117.835 119.300 -0.408 0.000 2.398 318 C HA -0.286 4.175 4.460 0.001 0.000 0.276 318 C C 2.905 177.841 174.990 -0.089 0.000 1.222 318 C CA 0.945 59.865 59.018 -0.163 0.000 1.746 318 C CB -0.840 26.853 27.740 -0.079 0.000 2.039 318 C HN 0.606 nan 8.230 nan 0.000 0.470 319 Y N 1.417 121.567 120.300 -0.250 0.000 2.114 319 Y HA -0.164 4.386 4.550 0.001 0.000 0.284 319 Y C 2.470 178.293 175.900 -0.128 0.000 1.143 319 Y CA 2.470 60.455 58.100 -0.192 0.000 1.135 319 Y CB -0.768 37.484 38.460 -0.347 0.000 0.980 319 Y HN 0.490 nan 8.280 nan 0.000 0.499 320 E N -0.759 119.486 120.200 0.075 0.000 2.110 320 E HA -0.201 4.150 4.350 0.001 0.000 0.193 320 E C 1.958 178.626 176.600 0.114 0.000 0.988 320 E CA 1.378 57.826 56.400 0.081 0.000 0.804 320 E CB -0.294 29.433 29.700 0.045 0.000 0.745 320 E HN 0.445 nan 8.360 nan 0.000 0.458 321 F N 0.586 120.545 119.950 0.016 0.000 2.134 321 F HA -0.123 4.405 4.527 0.001 0.000 0.299 321 F C 2.152 177.921 175.800 -0.052 0.000 1.097 321 F CA 0.860 58.838 58.000 -0.037 0.000 1.264 321 F CB -0.731 38.429 39.000 0.268 0.000 1.001 321 F HN 0.082 nan 8.300 nan 0.000 0.479 322 L N -1.301 120.045 121.223 0.205 0.000 2.270 322 L HA -0.056 4.284 4.340 0.001 0.000 0.210 322 L C 1.980 178.936 176.870 0.144 0.000 1.104 322 L CA 0.385 55.320 54.840 0.158 0.000 0.804 322 L CB -0.312 41.817 42.059 0.117 0.000 0.937 322 L HN -0.085 nan 8.230 nan 0.000 0.450 323 V N -1.192 118.709 119.914 -0.021 0.000 3.263 323 V HA 0.283 4.404 4.120 0.001 0.000 0.248 323 V C 1.624 177.759 176.094 0.068 0.000 1.145 323 V CA 1.005 63.314 62.300 0.016 0.000 1.107 323 V CB 0.435 32.026 31.823 -0.387 0.000 0.797 323 V HN 0.583 nan 8.190 nan 0.000 0.467 324 G N 1.354 110.168 108.800 0.022 0.000 2.195 324 G HA2 -0.213 3.747 3.960 0.001 0.000 0.224 324 G HA3 -0.213 3.747 3.960 0.001 0.000 0.224 324 G C 0.169 175.101 174.900 0.053 0.000 0.990 324 G CA 0.273 45.379 45.100 0.010 0.000 0.639 324 G HN 0.697 nan 8.290 nan 0.000 0.514 325 K N -0.358 120.096 120.400 0.090 0.000 2.551 325 K HA 0.644 4.965 4.320 0.001 0.000 0.269 325 K C -3.369 173.293 176.600 0.102 0.000 0.949 325 K CA -2.083 54.259 56.287 0.091 0.000 0.849 325 K CB 2.876 35.418 32.500 0.070 0.000 1.411 325 K HN 0.020 nan 8.250 nan 0.000 0.432 326 P HA 0.032 nan 4.420 nan 0.000 0.269 326 P C -1.858 175.180 177.300 -0.437 0.000 1.209 326 P CA -0.976 61.979 63.100 -0.242 0.000 0.776 326 P CB 0.331 31.784 31.700 -0.412 0.000 0.876 327 P HA -0.094 nan 4.420 nan 0.000 0.222 327 P C 0.436 177.091 177.300 -1.076 0.000 1.147 327 P CA 1.488 63.659 63.100 -1.548 0.000 0.790 327 P CB -0.138 30.136 31.700 -2.376 0.000 0.780 328 F N -0.418 119.333 119.950 -0.331 0.000 2.668 328 F HA 0.324 4.852 4.527 0.001 0.000 0.301 328 F C 1.045 176.760 175.800 -0.141 0.000 1.106 328 F CA -1.336 56.551 58.000 -0.188 0.000 1.289 328 F CB -0.598 38.322 39.000 -0.134 0.000 1.006 328 F HN -0.129 nan 8.300 nan 0.000 0.535 329 E N 1.856 122.021 120.200 -0.058 0.000 2.452 329 E HA 0.385 4.736 4.350 0.001 0.000 0.261 329 E C -0.210 176.380 176.600 -0.017 0.000 0.987 329 E CA 0.109 56.483 56.400 -0.045 0.000 0.926 329 E CB 0.599 30.263 29.700 -0.059 0.000 0.934 329 E HN 0.320 nan 8.360 nan 0.000 0.452 330 A N 4.013 126.819 122.820 -0.024 0.000 2.602 330 A HA 0.275 4.596 4.320 0.001 0.000 0.290 330 A C 0.064 177.628 177.584 -0.034 0.000 1.114 330 A CA -0.750 51.279 52.037 -0.014 0.000 0.683 330 A CB 1.190 20.195 19.000 0.010 0.000 1.281 330 A HN 0.742 nan 8.150 nan 0.000 0.416 331 N N 0.175 118.865 118.700 -0.016 0.000 2.381 331 N HA -0.033 4.708 4.740 0.001 0.000 0.182 331 N C 0.545 176.043 175.510 -0.020 0.000 1.025 331 N CA 1.844 54.884 53.050 -0.016 0.000 0.888 331 N CB -0.017 38.472 38.487 0.003 0.000 0.965 331 N HN 0.910 nan 8.380 nan 0.000 0.438 332 T N -3.608 110.942 114.554 -0.008 0.000 2.906 332 T HA 0.344 4.695 4.350 0.001 0.000 0.295 332 T C 0.685 175.406 174.700 0.035 0.000 1.075 332 T CA -0.764 61.356 62.100 0.033 0.000 1.005 332 T CB 0.949 69.864 68.868 0.078 0.000 1.136 332 T HN -0.092 nan 8.240 nan 0.000 0.498 333 Y N 0.297 120.615 120.300 0.030 0.000 2.274 333 Y HA -0.091 4.459 4.550 0.001 0.000 0.290 333 Y C 2.901 178.834 175.900 0.055 0.000 1.145 333 Y CA 1.465 59.589 58.100 0.041 0.000 1.203 333 Y CB -0.414 38.059 38.460 0.021 0.000 0.984 333 Y HN 0.655 nan 8.280 nan 0.000 0.533 334 Q N 0.972 120.888 119.800 0.194 0.000 2.030 334 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 334 Q C 2.104 178.181 176.000 0.129 0.000 0.986 334 Q CA 2.164 58.036 55.803 0.115 0.000 0.843 334 Q CB -0.335 28.443 28.738 0.068 0.000 0.904 334 Q HN 0.419 nan 8.270 nan 0.000 0.420 335 E N -1.188 119.069 120.200 0.096 0.000 2.152 335 E HA -0.081 4.270 4.350 0.001 0.000 0.192 335 E C 1.721 178.371 176.600 0.085 0.000 0.983 335 E CA 1.589 58.036 56.400 0.078 0.000 0.818 335 E CB -0.310 29.420 29.700 0.049 0.000 0.758 335 E HN 0.454 nan 8.360 nan 0.000 0.467 336 T N -0.323 114.283 114.554 0.087 0.000 2.737 336 T HA -0.173 4.178 4.350 0.001 0.000 0.265 336 T C 1.424 176.168 174.700 0.073 0.000 1.038 336 T CA 1.430 63.574 62.100 0.073 0.000 1.144 336 T CB -0.667 68.225 68.868 0.039 0.000 0.866 336 T HN 0.335 nan 8.240 nan 0.000 0.434 337 Y N 2.161 122.459 120.300 -0.003 0.000 2.128 337 Y HA -0.196 4.355 4.550 0.001 0.000 0.284 337 Y C 2.561 178.426 175.900 -0.058 0.000 1.154 337 Y CA 1.816 59.895 58.100 -0.035 0.000 1.149 337 Y CB -0.170 38.288 38.460 -0.004 0.000 0.976 337 Y HN 0.012 nan 8.280 nan 0.000 0.505 338 K N 0.217 120.722 120.400 0.175 0.000 2.020 338 K HA -0.279 4.042 4.320 0.001 0.000 0.212 338 K C 2.220 178.794 176.600 -0.043 0.000 1.050 338 K CA 2.188 58.522 56.287 0.078 0.000 0.929 338 K CB -0.223 32.333 32.500 0.092 0.000 0.714 338 K HN 0.350 nan 8.250 nan 0.000 0.443 339 R N 0.213 120.701 120.500 -0.021 0.000 2.081 339 R HA -0.080 4.261 4.340 0.001 0.000 0.235 339 R C 2.444 178.592 176.300 -0.254 0.000 1.131 339 R CA 1.625 57.725 56.100 0.000 0.000 0.960 339 R CB -0.315 30.081 30.300 0.160 0.000 0.856 339 R HN 0.295 nan 8.270 nan 0.000 0.436 340 I N -0.148 120.109 120.570 -0.522 0.000 2.202 340 I HA -0.259 3.912 4.170 0.001 0.000 0.242 340 I C 2.483 178.272 176.117 -0.547 0.000 1.091 340 I CA 1.045 61.783 61.300 -0.937 0.000 1.368 340 I CB -0.302 37.295 38.000 -0.672 0.000 1.058 340 I HN 0.128 nan 8.210 nan 0.000 0.410 341 S N 0.568 115.983 115.700 -0.474 0.000 2.359 341 S HA -0.154 4.316 4.470 0.001 0.000 0.224 341 S C 1.885 176.427 174.600 -0.097 0.000 1.035 341 S CA 1.524 59.521 58.200 -0.338 0.000 1.018 341 S CB -0.142 62.804 63.200 -0.423 0.000 0.876 341 S HN 0.349 nan 8.310 nan 0.000 0.448 342 R N 0.278 120.721 120.500 -0.096 0.000 2.359 342 R HA 0.254 4.595 4.340 0.001 0.000 0.231 342 R C 0.110 176.430 176.300 0.034 0.000 0.913 342 R CA 0.091 56.169 56.100 -0.036 0.000 1.075 342 R CB 0.327 30.606 30.300 -0.036 0.000 1.087 342 R HN 0.171 nan 8.270 nan 0.000 0.515 343 V N 2.133 122.088 119.914 0.069 0.000 5.830 343 V HA -0.263 3.858 4.120 0.001 0.000 0.274 343 V C -0.381 175.910 176.094 0.328 0.000 0.632 343 V CA 1.318 63.785 62.300 0.278 0.000 0.594 343 V CB -1.759 30.281 31.823 0.361 0.000 0.249 343 V HN 0.458 nan 8.190 nan 0.000 0.697 344 E N 1.593 121.975 120.200 0.304 0.000 2.014 344 E HA 0.607 4.958 4.350 0.001 0.000 0.275 344 E C -0.232 176.506 176.600 0.230 0.000 0.997 344 E CA -0.369 56.126 56.400 0.160 0.000 0.804 344 E CB 0.780 30.525 29.700 0.075 0.000 1.090 344 E HN 0.672 nan 8.360 nan 0.000 0.401 345 F N -0.224 119.665 119.950 -0.102 0.000 2.613 345 F HA 0.720 5.247 4.527 0.001 0.000 0.310 345 F C -0.646 174.907 175.800 -0.411 0.000 1.085 345 F CA -0.952 56.820 58.000 -0.379 0.000 0.945 345 F CB 1.506 40.062 39.000 -0.740 0.000 1.298 345 F HN 0.090 nan 8.300 nan 0.000 0.455 346 T N -0.803 113.572 114.554 -0.299 0.000 2.896 346 T HA 0.719 5.070 4.350 0.001 0.000 0.297 346 T C -1.381 173.183 174.700 -0.226 0.000 1.108 346 T CA -0.696 61.200 62.100 -0.341 0.000 1.004 346 T CB 1.715 70.474 68.868 -0.182 0.000 1.159 346 T HN 0.492 nan 8.240 nan 0.000 0.499 347 F N 1.362 121.336 119.950 0.040 0.000 2.421 347 F HA 0.613 5.141 4.527 0.001 0.000 0.337 347 F C -1.978 173.703 175.800 -0.199 0.000 1.105 347 F CA -2.175 55.788 58.000 -0.062 0.000 1.049 347 F CB 0.431 39.369 39.000 -0.104 0.000 1.139 347 F HN 0.398 nan 8.300 nan 0.000 0.479 348 P HA 0.113 nan 4.420 nan 0.000 0.272 348 P C 0.315 177.405 177.300 -0.351 0.000 1.240 348 P CA -0.243 62.660 63.100 -0.328 0.000 0.791 348 P CB 0.741 32.050 31.700 -0.653 0.000 0.978 349 D N 0.045 120.322 120.400 -0.205 0.000 2.218 349 D HA -0.126 4.515 4.640 0.001 0.000 0.204 349 D C 1.500 177.747 176.300 -0.089 0.000 0.976 349 D CA 1.281 55.219 54.000 -0.103 0.000 0.853 349 D CB -0.318 40.476 40.800 -0.009 0.000 0.939 349 D HN 0.460 nan 8.370 nan 0.000 0.481 350 F N 0.370 120.315 119.950 -0.009 0.000 2.661 350 F HA 0.112 4.640 4.527 0.001 0.000 0.298 350 F C 0.772 176.544 175.800 -0.046 0.000 1.137 350 F CA -0.431 57.557 58.000 -0.021 0.000 1.454 350 F CB -0.931 38.061 39.000 -0.013 0.000 1.103 350 F HN -0.356 nan 8.300 nan 0.000 0.577 351 V N 2.221 121.967 119.914 -0.280 0.000 2.572 351 V HA 0.069 4.190 4.120 0.001 0.000 0.291 351 V C 0.763 176.739 176.094 -0.197 0.000 1.039 351 V CA -0.291 61.886 62.300 -0.204 0.000 1.055 351 V CB 0.552 32.105 31.823 -0.449 0.000 0.969 351 V HN 0.297 nan 8.190 nan 0.000 0.482 352 T N 4.460 118.936 114.554 -0.130 0.000 2.860 352 T HA 0.072 4.423 4.350 0.001 0.000 0.299 352 T C 1.284 175.832 174.700 -0.253 0.000 1.045 352 T CA -0.433 61.603 62.100 -0.106 0.000 1.071 352 T CB 0.720 69.628 68.868 0.067 0.000 0.985 352 T HN 0.764 nan 8.240 nan 0.000 0.537 353 E N 1.849 121.957 120.200 -0.154 0.000 2.110 353 E HA -0.099 4.252 4.350 0.001 0.000 0.193 353 E C 2.360 178.848 176.600 -0.187 0.000 0.988 353 E CA 1.243 57.544 56.400 -0.165 0.000 0.804 353 E CB -0.621 29.038 29.700 -0.067 0.000 0.745 353 E HN 0.862 nan 8.360 nan 0.000 0.458 354 G N 1.113 109.833 108.800 -0.134 0.000 2.408 354 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 354 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 354 G C 1.742 176.265 174.900 -0.628 0.000 1.150 354 G CA 1.141 46.179 45.100 -0.102 0.000 0.776 354 G HN 0.391 nan 8.290 nan 0.000 0.542 355 A N 1.040 123.166 122.820 -1.158 0.000 1.873 355 A HA 0.034 4.354 4.320 0.001 0.000 0.215 355 A C 2.432 179.520 177.584 -0.827 0.000 1.186 355 A CA 1.575 52.749 52.037 -1.437 0.000 0.616 355 A CB -0.393 17.908 19.000 -1.164 0.000 0.823 355 A HN 0.333 nan 8.150 nan 0.000 0.442 356 R N -0.468 119.562 120.500 -0.783 0.000 2.127 356 R HA -0.172 4.169 4.340 0.001 0.000 0.238 356 R C 1.908 178.037 176.300 -0.286 0.000 1.134 356 R CA 1.676 57.263 56.100 -0.855 0.000 0.975 356 R CB -0.422 29.316 30.300 -0.937 0.000 0.865 356 R HN 0.745 nan 8.270 nan 0.000 0.447 357 D N 0.118 120.387 120.400 -0.217 0.000 2.149 357 D HA -0.132 4.508 4.640 0.001 0.000 0.201 357 D C 1.747 178.023 176.300 -0.041 0.000 0.972 357 D CA 0.498 54.478 54.000 -0.033 0.000 0.835 357 D CB 0.134 40.976 40.800 0.070 0.000 0.966 357 D HN 0.048 nan 8.370 nan 0.000 0.476 358 L N 0.488 121.562 121.223 -0.248 0.000 2.005 358 L HA 0.001 4.341 4.340 0.001 0.000 0.207 358 L C 2.048 178.795 176.870 -0.206 0.000 1.072 358 L CA 1.545 56.156 54.840 -0.381 0.000 0.744 358 L CB -0.627 41.025 42.059 -0.677 0.000 0.895 358 L HN 0.194 nan 8.230 nan 0.000 0.433 359 I N -0.815 119.637 120.570 -0.197 0.000 2.208 359 I HA -0.315 3.856 4.170 0.001 0.000 0.245 359 I C 2.368 178.449 176.117 -0.061 0.000 1.097 359 I CA 1.461 62.684 61.300 -0.129 0.000 1.363 359 I CB -0.487 37.511 38.000 -0.002 0.000 1.051 359 I HN 0.249 nan 8.210 nan 0.000 0.413 360 S N 0.263 116.038 115.700 0.125 0.000 2.399 360 S HA -0.125 4.346 4.470 0.001 0.000 0.231 360 S C 2.026 176.701 174.600 0.124 0.000 1.022 360 S CA 1.120 59.462 58.200 0.237 0.000 0.983 360 S CB -0.212 63.162 63.200 0.290 0.000 0.803 360 S HN 0.392 nan 8.310 nan 0.000 0.480 361 R N 0.424 120.962 120.500 0.063 0.000 2.115 361 R HA 0.133 4.474 4.340 0.001 0.000 0.226 361 R C 1.985 178.309 176.300 0.041 0.000 1.100 361 R CA 0.752 56.890 56.100 0.063 0.000 0.980 361 R CB -0.258 30.081 30.300 0.065 0.000 0.875 361 R HN 0.358 nan 8.270 nan 0.000 0.445 362 L N 0.371 121.581 121.223 -0.022 0.000 2.162 362 L HA -0.007 4.334 4.340 0.001 0.000 0.205 362 L C 0.962 177.787 176.870 -0.074 0.000 1.086 362 L CA 0.583 55.393 54.840 -0.050 0.000 0.778 362 L CB 0.007 41.992 42.059 -0.125 0.000 0.928 362 L HN 0.107 nan 8.230 nan 0.000 0.446 363 L N 1.785 122.895 121.223 -0.189 0.000 2.480 363 L HA 0.141 4.482 4.340 0.001 0.000 0.243 363 L C -0.257 176.708 176.870 0.158 0.000 1.315 363 L CA -0.079 54.580 54.840 -0.302 0.000 1.231 363 L CB -0.406 41.249 42.059 -0.673 0.000 1.444 363 L HN 0.014 nan 8.230 nan 0.000 0.409 364 K N 0.001 120.577 120.400 0.294 0.000 2.213 364 K HA 0.131 4.452 4.320 0.001 0.000 0.270 364 K C 0.637 177.451 176.600 0.357 0.000 1.002 364 K CA -0.513 55.952 56.287 0.296 0.000 0.868 364 K CB 1.754 34.371 32.500 0.194 0.000 1.093 364 K HN 0.216 nan 8.250 nan 0.000 0.454 365 H N 2.668 121.874 119.070 0.227 0.000 2.353 365 H HA -0.142 4.415 4.556 0.001 0.000 0.298 365 H C 0.266 175.607 175.328 0.022 0.000 1.103 365 H CA 1.797 57.899 56.048 0.090 0.000 1.293 365 H CB 0.324 30.107 29.762 0.034 0.000 1.372 365 H HN 0.613 nan 8.280 nan 0.000 0.501 366 N N 0.205 119.019 118.700 0.190 0.000 2.411 366 N HA 0.007 4.748 4.740 0.001 0.000 0.259 366 N C -1.937 173.608 175.510 0.059 0.000 1.103 366 N CA -1.524 51.591 53.050 0.108 0.000 0.954 366 N CB 1.292 39.853 38.487 0.122 0.000 1.085 366 N HN 0.140 nan 8.380 nan 0.000 0.485 367 P HA -0.140 nan 4.420 nan 0.000 0.216 367 P C 0.847 178.171 177.300 0.040 0.000 1.153 367 P CA 1.155 64.265 63.100 0.016 0.000 0.858 367 P CB 0.265 31.951 31.700 -0.022 0.000 0.789 368 S N -0.683 115.038 115.700 0.034 0.000 2.419 368 S HA -0.190 4.280 4.470 0.001 0.000 0.233 368 S C 1.792 176.422 174.600 0.050 0.000 1.016 368 S CA 1.121 59.342 58.200 0.036 0.000 0.974 368 S CB -0.758 62.459 63.200 0.028 0.000 0.786 368 S HN 0.386 nan 8.310 nan 0.000 0.492 369 Q N 0.304 120.142 119.800 0.065 0.000 2.378 369 Q HA 0.092 4.433 4.340 0.001 0.000 0.205 369 Q C 0.337 176.386 176.000 0.082 0.000 0.954 369 Q CA 0.345 56.192 55.803 0.074 0.000 0.901 369 Q CB 0.122 28.911 28.738 0.086 0.000 0.981 369 Q HN 0.443 nan 8.270 nan 0.000 0.483 370 R N 2.203 122.757 120.500 0.089 0.000 2.543 370 R HA 0.129 4.470 4.340 0.001 0.000 0.277 370 R C -2.143 174.206 176.300 0.081 0.000 1.074 370 R CA -1.358 54.799 56.100 0.095 0.000 1.076 370 R CB -0.100 30.269 30.300 0.115 0.000 0.993 370 R HN 0.042 nan 8.270 nan 0.000 0.459 371 P HA -0.013 nan 4.420 nan 0.000 0.274 371 P C -0.481 176.867 177.300 0.081 0.000 1.260 371 P CA -0.002 63.145 63.100 0.078 0.000 0.793 371 P CB 0.674 32.423 31.700 0.082 0.000 1.048 372 M N 0.345 119.992 119.600 0.080 0.000 2.291 372 M HA 0.172 4.653 4.480 0.001 0.000 0.324 372 M C 1.821 178.174 176.300 0.088 0.000 1.148 372 M CA -0.514 54.839 55.300 0.087 0.000 1.104 372 M CB 0.488 33.134 32.600 0.077 0.000 1.483 372 M HN 0.220 nan 8.290 nan 0.000 0.467 373 L N 1.319 122.598 121.223 0.094 0.000 2.131 373 L HA -0.257 4.084 4.340 0.001 0.000 0.210 373 L C 3.201 180.113 176.870 0.069 0.000 1.092 373 L CA 1.624 56.505 54.840 0.069 0.000 0.759 373 L CB -0.853 41.227 42.059 0.036 0.000 0.903 373 L HN 0.948 nan 8.230 nan 0.000 0.435 374 R N 0.523 121.067 120.500 0.073 0.000 2.096 374 R HA -0.188 4.152 4.340 0.001 0.000 0.235 374 R C 1.877 178.226 176.300 0.080 0.000 1.127 374 R CA 1.818 57.961 56.100 0.072 0.000 0.968 374 R CB -1.356 28.984 30.300 0.066 0.000 0.861 374 R HN 0.528 nan 8.270 nan 0.000 0.440 375 E N 0.285 120.536 120.200 0.085 0.000 2.268 375 E HA -0.070 4.281 4.350 0.001 0.000 0.195 375 E C 1.944 178.626 176.600 0.136 0.000 0.995 375 E CA 1.103 57.564 56.400 0.101 0.000 0.836 375 E CB 0.032 29.791 29.700 0.097 0.000 0.763 375 E HN 0.406 nan 8.360 nan 0.000 0.491 376 V N 0.958 120.943 119.914 0.118 0.000 2.535 376 V HA -0.155 3.965 4.120 0.001 0.000 0.246 376 V C 2.078 178.260 176.094 0.146 0.000 1.045 376 V CA 1.072 63.447 62.300 0.126 0.000 1.058 376 V CB -0.213 31.658 31.823 0.080 0.000 0.689 376 V HN 0.262 nan 8.190 nan 0.000 0.461 377 L N -0.232 121.059 121.223 0.113 0.000 2.376 377 L HA -0.067 4.274 4.340 0.001 0.000 0.219 377 L C 1.979 178.911 176.870 0.104 0.000 1.133 377 L CA 1.262 56.162 54.840 0.101 0.000 0.816 377 L CB -0.292 41.814 42.059 0.079 0.000 0.933 377 L HN 0.402 nan 8.230 nan 0.000 0.449 378 E N -2.202 118.068 120.200 0.116 0.000 2.498 378 E HA 0.027 4.378 4.350 0.001 0.000 0.203 378 E C 0.362 177.034 176.600 0.119 0.000 1.013 378 E CA -0.226 56.232 56.400 0.096 0.000 0.927 378 E CB 0.329 30.071 29.700 0.071 0.000 1.012 378 E HN 0.284 nan 8.360 nan 0.000 0.482 379 H N 2.712 121.832 119.070 0.083 0.000 2.964 379 H HA 0.002 4.559 4.556 0.001 0.000 0.328 379 H C -1.481 173.917 175.328 0.117 0.000 1.030 379 H CA -1.234 54.878 56.048 0.107 0.000 1.445 379 H CB 1.248 31.095 29.762 0.143 0.000 1.449 379 H HN -0.029 nan 8.280 nan 0.000 0.581 380 P HA -0.198 nan 4.420 nan 0.000 0.218 380 P C 1.492 178.889 177.300 0.162 0.000 1.146 380 P CA 1.275 64.353 63.100 -0.038 0.000 0.813 380 P CB -0.122 31.498 31.700 -0.133 0.000 0.778 381 W N 0.483 121.926 121.300 0.238 0.000 2.476 381 W HA -0.013 4.648 4.660 0.001 0.000 0.281 381 W C 2.055 178.672 176.519 0.164 0.000 1.230 381 W CA 0.619 58.102 57.345 0.229 0.000 1.287 381 W CB -0.349 29.285 29.460 0.290 0.000 1.108 381 W HN -0.291 nan 8.180 nan 0.000 0.567 382 I N 0.229 121.006 120.570 0.344 0.000 2.163 382 I HA -0.247 3.924 4.170 0.001 0.000 0.240 382 I C 2.148 178.235 176.117 -0.050 0.000 1.081 382 I CA 1.828 63.174 61.300 0.077 0.000 1.353 382 I CB -1.708 36.410 38.000 0.197 0.000 1.054 382 I HN -0.105 nan 8.210 nan 0.000 0.407 383 T N 1.380 115.949 114.554 0.025 0.000 2.849 383 T HA -0.091 4.260 4.350 0.001 0.000 0.270 383 T C 1.874 176.534 174.700 -0.066 0.000 1.066 383 T CA 1.346 63.438 62.100 -0.014 0.000 1.130 383 T CB -0.187 68.689 68.868 0.013 0.000 0.864 383 T HN 0.454 nan 8.240 nan 0.000 0.481 384 A N 1.548 124.308 122.820 -0.100 0.000 2.021 384 A HA 0.062 4.383 4.320 0.001 0.000 0.216 384 A C 2.119 179.570 177.584 -0.221 0.000 1.163 384 A CA 0.708 52.666 52.037 -0.133 0.000 0.676 384 A CB -0.037 18.903 19.000 -0.100 0.000 0.818 384 A HN 0.410 nan 8.150 nan 0.000 0.453 385 N N -0.828 117.654 118.700 -0.364 0.000 2.227 385 N HA 0.057 4.798 4.740 0.001 0.000 0.196 385 N C 0.321 175.651 175.510 -0.301 0.000 1.142 385 N CA 0.229 53.036 53.050 -0.404 0.000 0.887 385 N CB 0.477 38.531 38.487 -0.722 0.000 1.022 385 N HN 0.303 nan 8.380 nan 0.000 0.500 386 S N 0.115 115.672 115.700 -0.239 0.000 2.584 386 S HA 0.250 4.720 4.470 0.001 0.000 0.273 386 S C 0.906 175.442 174.600 -0.106 0.000 1.311 386 S CA -0.301 57.808 58.200 -0.152 0.000 1.034 386 S CB 0.925 64.070 63.200 -0.092 0.000 0.939 386 S HN 0.071 nan 8.310 nan 0.000 0.513 387 S N 3.261 118.908 115.700 -0.088 0.000 2.572 387 S HA 0.311 4.781 4.470 0.001 0.000 0.228 387 S C -0.297 174.279 174.600 -0.039 0.000 0.963 387 S CA -0.462 57.698 58.200 -0.066 0.000 0.939 387 S CB -0.426 62.731 63.200 -0.073 0.000 0.804 387 S HN 0.800 nan 8.310 nan 0.000 0.480 388 K N -1.113 119.271 120.400 -0.028 0.000 5.816 388 K HA -0.005 4.315 4.320 0.001 0.000 0.946 388 K C -2.848 173.759 176.600 0.011 0.000 2.373 388 K CA 0.217 56.501 56.287 -0.004 0.000 1.325 388 K CB -1.521 30.976 32.500 -0.005 0.000 2.481 388 K HN 0.245 nan 8.250 nan 0.000 0.258 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 nan 63.100 nan 0.000 0.800 389 P CB 0.000 nan 31.700 nan 0.000 0.726