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 3glb_1_D DATA FIRST_RESID 89 DATA SEQUENCE SQTLRIGYVS SLLYGLLPEI IYLFRQQNPE IHIELIECGT KDQINALKQG DATA SEQUENCE KIDLGFGRLK ITDPAIRHIV LHKEQLKLAI HKHHHLNQFA ATGVHLSQII DATA SEQUENCE DEPMLLYPVS QKPNFATFIQ SLFTELGLVP SKLTEIREIQ LALGLVAAGE DATA SEQUENCE GVCIVPASAM DIGVKNLLYI PILDDDAYSP ISLAVRNMDH SNYIPKILAC DATA SEQUENCE VQEVFATHHI RPLIESILE 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 89 S HA 0.000 nan 4.470 nan 0.000 0.327 89 S C 0.000 174.636 174.600 0.059 0.000 1.055 89 S CA 0.000 58.227 58.200 0.044 0.000 1.107 89 S CB 0.000 63.220 63.200 0.033 0.000 0.593 90 Q N 0.935 120.782 119.800 0.078 0.000 2.166 90 Q HA 0.583 4.924 4.340 0.000 0.000 0.226 90 Q C -0.214 175.828 176.000 0.070 0.000 0.989 90 Q CA -0.413 55.437 55.803 0.078 0.000 0.966 90 Q CB 0.821 29.628 28.738 0.115 0.000 1.173 90 Q HN 0.379 nan 8.270 nan 0.000 0.509 91 T N 1.702 116.276 114.554 0.032 0.000 2.833 91 T HA 0.340 4.690 4.350 0.000 0.000 0.297 91 T C -0.706 173.966 174.700 -0.046 0.000 1.015 91 T CA -0.521 61.585 62.100 0.010 0.000 0.963 91 T CB 0.474 69.307 68.868 -0.058 0.000 0.955 91 T HN 0.226 nan 8.240 nan 0.000 0.449 92 L N 4.701 125.889 121.223 -0.059 0.000 2.265 92 L HA 0.495 4.836 4.340 0.000 0.000 0.288 92 L C -0.031 176.765 176.870 -0.123 0.000 1.058 92 L CA -0.140 54.569 54.840 -0.218 0.000 0.809 92 L CB 0.201 42.097 42.059 -0.270 0.000 1.179 92 L HN 0.480 nan 8.230 nan 0.000 0.429 93 R N 6.481 126.899 120.500 -0.136 0.000 2.338 93 R HA 0.602 4.942 4.340 0.000 0.000 0.317 93 R C -1.027 175.247 176.300 -0.044 0.000 0.968 93 R CA -0.593 55.474 56.100 -0.055 0.000 0.849 93 R CB 1.443 31.721 30.300 -0.037 0.000 1.128 93 R HN 0.617 nan 8.270 nan 0.000 0.448 94 I N 1.545 122.129 120.570 0.023 0.000 2.436 94 I HA 0.344 4.514 4.170 0.000 0.000 0.289 94 I C 0.410 176.628 176.117 0.167 0.000 1.010 94 I CA -0.769 60.588 61.300 0.095 0.000 1.098 94 I CB 2.222 40.295 38.000 0.122 0.000 1.266 94 I HN 0.659 nan 8.210 nan 0.000 0.434 95 G N 5.713 114.610 108.800 0.162 0.000 2.372 95 G HA2 0.603 4.563 3.960 0.000 0.000 0.323 95 G HA3 0.603 4.563 3.960 0.000 0.000 0.323 95 G C -1.359 173.683 174.900 0.236 0.000 1.152 95 G CA -0.243 44.932 45.100 0.125 0.000 0.906 95 G HN 0.616 nan 8.290 nan 0.000 0.460 96 Y N 0.194 120.552 120.300 0.096 0.000 2.581 96 Y HA 0.740 5.291 4.550 0.000 0.000 0.345 96 Y C -0.575 175.361 175.900 0.060 0.000 1.036 96 Y CA -1.846 56.315 58.100 0.102 0.000 1.042 96 Y CB 1.535 40.017 38.460 0.038 0.000 1.289 96 Y HN 0.658 nan 8.280 nan 0.000 0.471 97 V N 0.231 120.232 119.914 0.145 0.000 2.483 97 V HA 0.428 4.548 4.120 0.000 0.000 0.295 97 V C 0.932 177.181 176.094 0.258 0.000 1.035 97 V CA -0.028 62.312 62.300 0.066 0.000 0.896 97 V CB 0.895 32.754 31.823 0.059 0.000 0.986 97 V HN 1.192 nan 8.190 nan 0.000 0.447 98 S N 2.777 118.603 115.700 0.211 0.000 2.387 98 S HA -0.254 4.216 4.470 0.000 0.000 0.230 98 S C 1.968 176.698 174.600 0.216 0.000 1.035 98 S CA 1.831 60.210 58.200 0.300 0.000 1.014 98 S CB -1.069 62.260 63.200 0.215 0.000 0.836 98 S HN 1.615 nan 8.310 nan 0.000 0.466 99 S N 2.654 118.479 115.700 0.210 0.000 2.400 99 S HA 0.002 4.472 4.470 0.000 0.000 0.232 99 S C 1.816 176.534 174.600 0.197 0.000 1.025 99 S CA 1.159 59.511 58.200 0.253 0.000 0.993 99 S CB -1.002 62.250 63.200 0.086 0.000 0.808 99 S HN 0.568 nan 8.310 nan 0.000 0.478 100 L N 0.616 121.902 121.223 0.106 0.000 2.362 100 L HA 0.061 4.401 4.340 0.000 0.000 0.219 100 L C 2.280 179.091 176.870 -0.098 0.000 1.134 100 L CA 0.665 55.521 54.840 0.027 0.000 0.807 100 L CB -0.595 41.489 42.059 0.043 0.000 0.927 100 L HN 0.347 nan 8.230 nan 0.000 0.447 101 L N -1.544 119.555 121.223 -0.208 0.000 2.275 101 L HA -0.186 4.154 4.340 0.000 0.000 0.215 101 L C 1.856 178.459 176.870 -0.446 0.000 1.119 101 L CA 1.023 55.604 54.840 -0.432 0.000 0.790 101 L CB -0.385 41.308 42.059 -0.611 0.000 0.919 101 L HN 0.279 nan 8.230 nan 0.000 0.443 102 Y N -0.602 119.645 120.300 -0.090 0.000 2.482 102 Y HA 0.183 4.734 4.550 0.000 0.000 0.270 102 Y C 1.816 177.658 175.900 -0.096 0.000 1.152 102 Y CA 0.068 58.116 58.100 -0.086 0.000 1.292 102 Y CB -0.293 38.121 38.460 -0.077 0.000 1.070 102 Y HN 0.018 nan 8.280 nan 0.000 0.528 103 G N -0.370 108.436 108.800 0.009 0.000 2.882 103 G HA2 0.247 4.207 3.960 0.000 0.000 0.164 103 G HA3 0.247 4.207 3.960 0.000 0.000 0.164 103 G C 0.622 175.452 174.900 -0.116 0.000 1.429 103 G CA -0.454 44.615 45.100 -0.051 0.000 1.059 103 G HN 0.142 nan 8.290 nan 0.000 0.581 104 L N 0.074 121.210 121.223 -0.145 0.000 2.567 104 L HA 0.183 4.524 4.340 0.000 0.000 0.225 104 L C 2.483 179.276 176.870 -0.129 0.000 1.119 104 L CA -0.139 54.600 54.840 -0.169 0.000 0.871 104 L CB -0.066 41.871 42.059 -0.203 0.000 1.036 104 L HN 0.321 nan 8.230 nan 0.000 0.459 105 L N 1.512 122.633 121.223 -0.169 0.000 1.990 105 L HA -0.121 4.219 4.340 0.000 0.000 0.213 105 L C -0.461 176.273 176.870 -0.226 0.000 1.072 105 L CA 2.307 56.981 54.840 -0.276 0.000 0.755 105 L CB -1.353 40.472 42.059 -0.391 0.000 0.889 105 L HN 0.086 nan 8.230 nan 0.000 0.432 106 P HA -0.214 nan 4.420 nan 0.000 0.216 106 P C 1.469 178.741 177.300 -0.048 0.000 1.153 106 P CA 1.652 64.668 63.100 -0.140 0.000 0.858 106 P CB -0.048 31.560 31.700 -0.154 0.000 0.789 107 E N -0.609 119.561 120.200 -0.049 0.000 2.110 107 E HA -0.166 4.184 4.350 0.000 0.000 0.193 107 E C 1.925 178.569 176.600 0.074 0.000 0.988 107 E CA 0.911 57.319 56.400 0.013 0.000 0.804 107 E CB -0.437 29.258 29.700 -0.008 0.000 0.745 107 E HN 0.191 nan 8.360 nan 0.000 0.458 108 I N 0.938 121.517 120.570 0.015 0.000 2.315 108 I HA -0.260 3.910 4.170 0.000 0.000 0.248 108 I C 2.099 178.258 176.117 0.069 0.000 1.117 108 I CA 0.424 61.742 61.300 0.031 0.000 1.404 108 I CB -0.119 37.854 38.000 -0.045 0.000 1.071 108 I HN 0.200 nan 8.210 nan 0.000 0.419 109 I N -0.027 120.558 120.570 0.025 0.000 2.252 109 I HA -0.304 3.866 4.170 0.000 0.000 0.245 109 I C 2.540 178.746 176.117 0.148 0.000 1.102 109 I CA 1.773 63.110 61.300 0.061 0.000 1.385 109 I CB -1.385 36.606 38.000 -0.014 0.000 1.064 109 I HN 0.249 nan 8.210 nan 0.000 0.414 110 Y N 1.487 121.801 120.300 0.023 0.000 2.128 110 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 110 Y C 2.576 178.503 175.900 0.045 0.000 1.154 110 Y CA 1.636 59.749 58.100 0.022 0.000 1.149 110 Y CB -0.236 38.222 38.460 -0.003 0.000 0.976 110 Y HN 0.060 nan 8.280 nan 0.000 0.505 111 L N -0.595 120.763 121.223 0.223 0.000 2.046 111 L HA -0.196 4.145 4.340 0.000 0.000 0.208 111 L C 2.170 179.087 176.870 0.077 0.000 1.077 111 L CA 1.778 56.703 54.840 0.142 0.000 0.747 111 L CB -1.238 40.912 42.059 0.152 0.000 0.896 111 L HN 0.351 nan 8.230 nan 0.000 0.432 112 F N 0.243 120.185 119.950 -0.013 0.000 2.102 112 F HA -0.204 4.324 4.527 0.000 0.000 0.298 112 F C 2.777 178.539 175.800 -0.062 0.000 1.105 112 F CA 1.939 59.928 58.000 -0.018 0.000 1.239 112 F CB -0.287 38.717 39.000 0.007 0.000 0.991 112 F HN 0.056 nan 8.300 nan 0.000 0.474 113 R N -0.142 120.368 120.500 0.018 0.000 2.081 113 R HA -0.181 4.159 4.340 0.000 0.000 0.235 113 R C 2.209 178.357 176.300 -0.252 0.000 1.131 113 R CA 1.668 57.692 56.100 -0.127 0.000 0.960 113 R CB -0.214 29.999 30.300 -0.144 0.000 0.856 113 R HN 0.289 nan 8.270 nan 0.000 0.436 114 Q N 0.392 120.015 119.800 -0.294 0.000 2.079 114 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 114 Q C 1.974 177.857 176.000 -0.194 0.000 0.974 114 Q CA 1.501 57.151 55.803 -0.255 0.000 0.840 114 Q CB -0.135 28.459 28.738 -0.239 0.000 0.898 114 Q HN 0.541 nan 8.270 nan 0.000 0.430 115 Q N 0.160 119.836 119.800 -0.206 0.000 2.297 115 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 115 Q C 0.137 175.975 176.000 -0.271 0.000 0.962 115 Q CA 0.497 56.179 55.803 -0.201 0.000 0.879 115 Q CB 0.352 28.988 28.738 -0.172 0.000 0.947 115 Q HN 0.318 nan 8.270 nan 0.000 0.462 116 N N 0.406 118.870 118.700 -0.393 0.000 2.723 116 N HA 0.128 4.868 4.740 0.000 0.000 0.290 116 N C -2.299 173.057 175.510 -0.257 0.000 1.882 116 N CA -0.811 52.004 53.050 -0.392 0.000 0.851 116 N CB 1.291 39.334 38.487 -0.740 0.000 1.234 116 N HN 0.099 nan 8.380 nan 0.000 0.491 117 P HA -0.161 nan 4.420 nan 0.000 0.220 117 P C 1.251 178.500 177.300 -0.085 0.000 1.148 117 P CA 1.278 64.300 63.100 -0.130 0.000 0.803 117 P CB 0.346 31.980 31.700 -0.109 0.000 0.782 118 E N 0.566 120.727 120.200 -0.066 0.000 2.409 118 E HA -0.095 4.256 4.350 0.000 0.000 0.198 118 E C 0.652 177.258 176.600 0.009 0.000 1.024 118 E CA 0.365 56.750 56.400 -0.024 0.000 0.861 118 E CB -0.734 28.956 29.700 -0.016 0.000 0.788 118 E HN 0.343 nan 8.360 nan 0.000 0.521 119 I N 2.907 123.480 120.570 0.007 0.000 2.304 119 I HA 0.085 4.255 4.170 0.000 0.000 0.291 119 I C 0.542 176.717 176.117 0.098 0.000 1.018 119 I CA -0.767 60.580 61.300 0.079 0.000 1.260 119 I CB 0.689 38.770 38.000 0.134 0.000 1.390 119 I HN 0.030 nan 8.210 nan 0.000 0.475 120 H N 7.588 126.675 119.070 0.028 0.000 2.732 120 H HA 0.444 5.000 4.556 0.000 0.000 0.351 120 H C -0.779 174.562 175.328 0.022 0.000 1.090 120 H CA 0.349 56.408 56.048 0.019 0.000 1.431 120 H CB 1.066 30.833 29.762 0.008 0.000 1.447 120 H HN 0.446 nan 8.280 nan 0.000 0.582 121 I N 4.064 124.772 120.570 0.231 0.000 2.545 121 I HA 0.210 4.380 4.170 0.000 0.000 0.292 121 I C -0.393 175.843 176.117 0.198 0.000 1.040 121 I CA -0.552 60.846 61.300 0.163 0.000 1.068 121 I CB 2.122 40.162 38.000 0.067 0.000 1.251 121 I HN 0.472 nan 8.210 nan 0.000 0.424 122 E N 6.516 126.790 120.200 0.124 0.000 2.234 122 E HA 0.554 4.904 4.350 0.000 0.000 0.266 122 E C -1.327 175.321 176.600 0.080 0.000 0.877 122 E CA -0.724 55.737 56.400 0.101 0.000 0.758 122 E CB 2.930 32.670 29.700 0.066 0.000 1.170 122 E HN 0.400 nan 8.360 nan 0.000 0.415 123 L N 4.445 125.725 121.223 0.096 0.000 2.295 123 L HA 0.566 4.906 4.340 0.000 0.000 0.285 123 L C -0.488 176.521 176.870 0.231 0.000 1.035 123 L CA -0.626 54.315 54.840 0.168 0.000 0.806 123 L CB 0.861 42.973 42.059 0.088 0.000 1.214 123 L HN 0.434 nan 8.230 nan 0.000 0.426 124 I N 2.662 123.375 120.570 0.239 0.000 2.499 124 I HA 0.231 4.402 4.170 0.000 0.000 0.288 124 I C -0.092 175.916 176.117 -0.182 0.000 1.048 124 I CA -0.535 60.812 61.300 0.078 0.000 1.062 124 I CB 2.351 40.362 38.000 0.018 0.000 1.238 124 I HN 0.597 nan 8.210 nan 0.000 0.426 125 E N 5.422 125.408 120.200 -0.357 0.000 2.324 125 E HA 0.265 4.616 4.350 0.000 0.000 0.271 125 E C -1.386 175.000 176.600 -0.357 0.000 1.028 125 E CA -0.075 55.885 56.400 -0.734 0.000 0.890 125 E CB 1.082 30.519 29.700 -0.438 0.000 1.004 125 E HN 0.675 nan 8.360 nan 0.000 0.431 126 C N 4.570 123.666 119.300 -0.340 0.000 2.832 126 C HA 0.531 4.991 4.460 0.000 0.000 0.383 126 C C 0.415 175.338 174.990 -0.112 0.000 1.046 126 C CA -0.180 58.742 59.018 -0.161 0.000 1.242 126 C CB -0.023 27.650 27.740 -0.113 0.000 1.693 126 C HN 0.916 nan 8.230 nan 0.000 0.497 127 G N 4.474 113.236 108.800 -0.063 0.000 2.559 127 G HA2 0.351 4.311 3.960 0.000 0.000 0.235 127 G HA3 0.351 4.311 3.960 0.000 0.000 0.235 127 G C 0.949 175.842 174.900 -0.013 0.000 1.266 127 G CA 0.731 45.817 45.100 -0.023 0.000 0.847 127 G HN 0.974 nan 8.290 nan 0.000 0.583 128 T N 1.334 115.892 114.554 0.007 0.000 2.597 128 T HA -0.240 4.111 4.350 0.000 0.000 0.267 128 T C 2.385 177.082 174.700 -0.004 0.000 1.053 128 T CA 1.810 63.915 62.100 0.008 0.000 1.165 128 T CB -0.236 68.645 68.868 0.022 0.000 0.863 128 T HN 0.536 nan 8.240 nan 0.000 0.427 129 K N 1.618 122.018 120.400 0.000 0.000 2.044 129 K HA -0.158 4.162 4.320 0.000 0.000 0.210 129 K C 1.845 178.435 176.600 -0.016 0.000 1.049 129 K CA 1.797 58.080 56.287 -0.007 0.000 0.927 129 K CB -0.775 31.725 32.500 0.001 0.000 0.713 129 K HN 0.225 nan 8.250 nan 0.000 0.443 130 D N 0.376 120.768 120.400 -0.015 0.000 2.263 130 D HA -0.127 4.513 4.640 0.000 0.000 0.208 130 D C 1.754 178.039 176.300 -0.026 0.000 0.971 130 D CA 0.810 54.798 54.000 -0.020 0.000 0.867 130 D CB -0.013 40.774 40.800 -0.021 0.000 0.929 130 D HN 0.466 nan 8.370 nan 0.000 0.492 131 Q N -0.107 119.676 119.800 -0.028 0.000 2.291 131 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 131 Q C 2.027 178.006 176.000 -0.036 0.000 0.976 131 Q CA 0.424 56.209 55.803 -0.032 0.000 0.875 131 Q CB 0.212 28.932 28.738 -0.029 0.000 0.927 131 Q HN 0.291 nan 8.270 nan 0.000 0.450 132 I N 1.185 121.732 120.570 -0.037 0.000 2.179 132 I HA -0.268 3.902 4.170 0.000 0.000 0.242 132 I C 1.781 177.878 176.117 -0.034 0.000 1.088 132 I CA 1.432 62.706 61.300 -0.043 0.000 1.357 132 I CB -1.194 36.778 38.000 -0.046 0.000 1.051 132 I HN 0.327 nan 8.210 nan 0.000 0.409 133 N N 1.019 119.702 118.700 -0.028 0.000 2.135 133 N HA -0.077 4.663 4.740 0.000 0.000 0.186 133 N C 1.968 177.465 175.510 -0.022 0.000 1.027 133 N CA 1.385 54.421 53.050 -0.023 0.000 0.849 133 N CB 0.021 38.496 38.487 -0.019 0.000 1.002 133 N HN 0.291 nan 8.380 nan 0.000 0.425 134 A N 2.135 124.941 122.820 -0.023 0.000 1.892 134 A HA -0.129 4.191 4.320 0.000 0.000 0.218 134 A C 2.369 179.941 177.584 -0.021 0.000 1.188 134 A CA 1.117 53.141 52.037 -0.022 0.000 0.631 134 A CB -0.868 18.117 19.000 -0.025 0.000 0.822 134 A HN 0.155 nan 8.150 nan 0.000 0.447 135 L N -0.924 120.284 121.223 -0.025 0.000 1.976 135 L HA -0.239 4.102 4.340 0.000 0.000 0.209 135 L C 2.669 179.527 176.870 -0.021 0.000 1.071 135 L CA 2.057 56.883 54.840 -0.024 0.000 0.746 135 L CB -0.475 41.565 42.059 -0.032 0.000 0.890 135 L HN 0.353 nan 8.230 nan 0.000 0.432 136 K N -0.304 120.082 120.400 -0.024 0.000 2.059 136 K HA -0.261 4.059 4.320 0.000 0.000 0.212 136 K C 1.936 178.526 176.600 -0.017 0.000 1.050 136 K CA 1.700 57.974 56.287 -0.022 0.000 0.927 136 K CB -0.168 32.319 32.500 -0.022 0.000 0.714 136 K HN 0.406 nan 8.250 nan 0.000 0.447 137 Q N -0.692 119.099 119.800 -0.016 0.000 2.444 137 Q HA 0.053 4.393 4.340 0.000 0.000 0.206 137 Q C 0.648 176.642 176.000 -0.010 0.000 0.948 137 Q CA 0.428 56.224 55.803 -0.013 0.000 0.946 137 Q CB 0.659 29.390 28.738 -0.013 0.000 1.027 137 Q HN 0.552 nan 8.270 nan 0.000 0.513 138 G N 1.580 110.374 108.800 -0.010 0.000 2.179 138 G HA2 -0.337 3.624 3.960 0.000 0.000 0.257 138 G HA3 -0.337 3.624 3.960 0.000 0.000 0.257 138 G C 0.706 175.601 174.900 -0.009 0.000 1.010 138 G CA 0.771 45.868 45.100 -0.005 0.000 0.736 138 G HN 0.325 nan 8.290 nan 0.000 0.513 139 K N -0.571 119.822 120.400 -0.012 0.000 2.243 139 K HA 0.300 4.620 4.320 0.000 0.000 0.201 139 K C 1.447 178.038 176.600 -0.016 0.000 1.051 139 K CA 1.334 57.613 56.287 -0.014 0.000 0.970 139 K CB 0.106 32.597 32.500 -0.015 0.000 0.755 139 K HN 0.812 nan 8.250 nan 0.000 0.465 140 I N -3.282 117.278 120.570 -0.016 0.000 2.969 140 I HA 0.307 4.477 4.170 0.000 0.000 0.307 140 I C -0.728 175.376 176.117 -0.021 0.000 1.149 140 I CA -0.882 60.407 61.300 -0.019 0.000 1.008 140 I CB 2.337 40.329 38.000 -0.013 0.000 1.232 140 I HN -0.239 nan 8.210 nan 0.000 0.435 141 D N 3.025 123.402 120.400 -0.038 0.000 2.463 141 D HA 0.309 4.949 4.640 0.000 0.000 0.237 141 D C 0.266 176.562 176.300 -0.006 0.000 1.013 141 D CA 0.963 54.954 54.000 -0.015 0.000 0.910 141 D CB 0.927 41.668 40.800 -0.098 0.000 1.080 141 D HN 0.366 nan 8.370 nan 0.000 0.498 142 L N 0.370 121.557 121.223 -0.059 0.000 2.365 142 L HA 0.650 4.990 4.340 0.000 0.000 0.273 142 L C 0.184 176.972 176.870 -0.136 0.000 1.000 142 L CA -0.891 53.876 54.840 -0.121 0.000 0.819 142 L CB 2.576 44.550 42.059 -0.142 0.000 1.284 142 L HN -0.148 nan 8.230 nan 0.000 0.418 143 G N 2.015 110.670 108.800 -0.243 0.000 2.728 143 G HA2 0.605 4.565 3.960 0.000 0.000 0.296 143 G HA3 0.605 4.565 3.960 0.000 0.000 0.296 143 G C -1.233 173.523 174.900 -0.241 0.000 1.401 143 G CA -0.223 44.789 45.100 -0.146 0.000 1.007 143 G HN 0.251 nan 8.290 nan 0.000 0.527 144 F N 2.355 122.330 119.950 0.043 0.000 2.391 144 F HA 0.640 5.167 4.527 0.001 0.000 0.359 144 F C 1.018 176.851 175.800 0.054 0.000 1.122 144 F CA 0.029 58.064 58.000 0.057 0.000 1.120 144 F CB 2.113 41.157 39.000 0.073 0.000 1.142 144 F HN 0.579 nan 8.300 nan 0.000 0.483 145 G N 2.377 111.283 108.800 0.177 0.000 3.086 145 G HA2 0.573 4.533 3.960 0.000 0.000 0.282 145 G HA3 0.573 4.533 3.960 0.000 0.000 0.282 145 G C -0.262 174.695 174.900 0.096 0.000 1.343 145 G CA -0.872 44.295 45.100 0.111 0.000 0.895 145 G HN 0.495 nan 8.290 nan 0.000 0.557 146 R N -0.721 119.805 120.500 0.044 0.000 2.642 146 R HA 0.369 4.709 4.340 0.000 0.000 0.435 146 R C -0.750 175.510 176.300 -0.066 0.000 1.046 146 R CA -0.016 56.080 56.100 -0.007 0.000 1.103 146 R CB 0.300 30.573 30.300 -0.044 0.000 1.425 146 R HN 0.225 nan 8.270 nan 0.000 0.586 147 L N 0.354 121.583 121.223 0.009 0.000 2.434 147 L HA 0.421 4.761 4.340 0.000 0.000 0.260 147 L C -0.591 176.332 176.870 0.089 0.000 0.983 147 L CA -0.952 53.913 54.840 0.041 0.000 0.820 147 L CB 2.897 44.989 42.059 0.054 0.000 1.361 147 L HN -0.120 nan 8.230 nan 0.000 0.410 148 K N 3.242 123.719 120.400 0.130 0.000 2.206 148 K HA 0.502 4.822 4.320 0.000 0.000 0.268 148 K C -1.014 175.639 176.600 0.088 0.000 1.111 148 K CA -0.237 56.146 56.287 0.160 0.000 0.955 148 K CB 0.142 32.764 32.500 0.204 0.000 1.406 148 K HN 0.442 nan 8.250 nan 0.000 0.427 149 I N 3.635 124.203 120.570 -0.004 0.000 2.359 149 I HA 0.136 4.306 4.170 0.000 0.000 0.294 149 I C 0.614 176.584 176.117 -0.243 0.000 0.987 149 I CA -0.730 60.527 61.300 -0.071 0.000 1.225 149 I CB 1.830 39.795 38.000 -0.059 0.000 1.366 149 I HN 0.541 nan 8.210 nan 0.000 0.466 150 T N 1.313 115.764 114.554 -0.172 0.000 2.928 150 T HA 0.488 4.838 4.350 0.000 0.000 0.284 150 T C -0.672 173.937 174.700 -0.152 0.000 1.008 150 T CA -0.663 61.307 62.100 -0.216 0.000 1.057 150 T CB 2.136 70.979 68.868 -0.041 0.000 1.018 150 T HN 0.622 nan 8.240 nan 0.000 0.493 151 D N 1.682 121.999 120.400 -0.139 0.000 2.812 151 D HA 0.244 4.884 4.640 0.000 0.000 0.210 151 D C -2.290 173.983 176.300 -0.045 0.000 1.260 151 D CA -1.389 52.565 54.000 -0.077 0.000 0.817 151 D CB 2.456 43.206 40.800 -0.083 0.000 1.694 151 D HN 0.203 nan 8.370 nan 0.000 0.530 152 P HA -0.081 nan 4.420 nan 0.000 0.217 152 P C 0.773 178.067 177.300 -0.010 0.000 1.148 152 P CA 1.118 64.214 63.100 -0.007 0.000 0.834 152 P CB 0.264 31.961 31.700 -0.005 0.000 0.783 153 A N -1.864 120.943 122.820 -0.022 0.000 2.307 153 A HA 0.159 4.480 4.320 0.000 0.000 0.218 153 A C 0.612 178.176 177.584 -0.033 0.000 1.228 153 A CA 0.352 52.373 52.037 -0.026 0.000 0.857 153 A CB -0.382 18.602 19.000 -0.027 0.000 0.897 153 A HN 0.027 nan 8.150 nan 0.000 0.495 154 I N -0.428 120.121 120.570 -0.034 0.000 2.545 154 I HA 0.437 4.607 4.170 0.000 0.000 0.292 154 I C -0.064 176.065 176.117 0.020 0.000 1.040 154 I CA -0.497 60.781 61.300 -0.037 0.000 1.068 154 I CB 1.780 39.726 38.000 -0.090 0.000 1.251 154 I HN 0.188 nan 8.210 nan 0.000 0.424 155 R N 4.495 125.027 120.500 0.054 0.000 2.589 155 R HA 0.689 5.029 4.340 0.000 0.000 0.293 155 R C -1.214 175.200 176.300 0.191 0.000 0.963 155 R CA -0.518 55.665 56.100 0.138 0.000 0.905 155 R CB 1.801 32.138 30.300 0.062 0.000 1.144 155 R HN 0.910 nan 8.270 nan 0.000 0.459 156 H N 1.155 120.212 119.070 -0.021 0.000 3.042 156 H HA 0.586 5.142 4.556 0.000 0.000 0.346 156 H C -1.212 174.109 175.328 -0.012 0.000 1.294 156 H CA -1.080 54.952 56.048 -0.028 0.000 1.141 156 H CB 1.363 31.112 29.762 -0.021 0.000 1.872 156 H HN 0.370 nan 8.280 nan 0.000 0.541 157 I N 1.331 121.865 120.570 -0.061 0.000 2.686 157 I HA 0.361 4.532 4.170 0.000 0.000 0.295 157 I C -0.879 175.235 176.117 -0.006 0.000 1.114 157 I CA -1.520 59.727 61.300 -0.089 0.000 1.038 157 I CB 2.684 40.656 38.000 -0.048 0.000 1.238 157 I HN 0.383 nan 8.210 nan 0.000 0.420 158 V N 5.777 125.695 119.914 0.006 0.000 2.353 158 V HA 0.213 4.334 4.120 0.000 0.000 0.264 158 V C 0.974 177.124 176.094 0.093 0.000 1.049 158 V CA -0.193 62.152 62.300 0.074 0.000 0.896 158 V CB 0.940 32.813 31.823 0.082 0.000 1.025 158 V HN 0.652 nan 8.190 nan 0.000 0.475 159 L N 3.307 124.613 121.223 0.138 0.000 2.131 159 L HA 0.175 4.516 4.340 0.000 0.000 0.206 159 L C 0.809 177.871 176.870 0.319 0.000 1.087 159 L CA 1.037 55.972 54.840 0.159 0.000 0.767 159 L CB -0.133 42.021 42.059 0.157 0.000 0.917 159 L HN 0.716 nan 8.230 nan 0.000 0.441 160 H N -0.710 118.477 119.070 0.195 0.000 3.068 160 H HA 0.401 4.957 4.556 0.000 0.000 0.342 160 H C -1.442 173.962 175.328 0.128 0.000 1.284 160 H CA -1.354 54.815 56.048 0.202 0.000 1.181 160 H CB 1.325 31.264 29.762 0.295 0.000 1.898 160 H HN -0.183 nan 8.280 nan 0.000 0.540 161 K N 2.648 122.804 120.400 -0.407 0.000 2.507 161 K HA 0.264 4.584 4.320 0.000 0.000 0.253 161 K C -0.797 175.527 176.600 -0.460 0.000 0.969 161 K CA -0.534 55.576 56.287 -0.294 0.000 0.908 161 K CB 1.792 34.094 32.500 -0.330 0.000 1.127 161 K HN 0.461 nan 8.250 nan 0.000 0.437 162 E N 2.363 122.432 120.200 -0.218 0.000 2.227 162 E HA 0.071 4.421 4.350 0.000 0.000 0.282 162 E C -0.523 176.101 176.600 0.041 0.000 1.015 162 E CA -0.402 55.926 56.400 -0.120 0.000 0.823 162 E CB 1.069 30.763 29.700 -0.011 0.000 1.081 162 E HN 0.334 nan 8.360 nan 0.000 0.396 163 Q N 2.389 122.210 119.800 0.034 0.000 2.361 163 Q HA 0.090 4.430 4.340 0.000 0.000 0.276 163 Q C -0.297 175.766 176.000 0.104 0.000 1.022 163 Q CA 0.263 56.117 55.803 0.085 0.000 0.898 163 Q CB 0.674 29.442 28.738 0.051 0.000 1.246 163 Q HN 0.381 nan 8.270 nan 0.000 0.410 164 L N 2.576 123.876 121.223 0.128 0.000 2.399 164 L HA 0.421 4.762 4.340 0.000 0.000 0.266 164 L C 0.089 177.027 176.870 0.113 0.000 1.114 164 L CA -0.463 54.465 54.840 0.147 0.000 0.804 164 L CB 0.551 42.704 42.059 0.157 0.000 1.146 164 L HN 0.405 nan 8.230 nan 0.000 0.451 165 K N 2.290 122.777 120.400 0.144 0.000 2.469 165 K HA 0.480 4.800 4.320 0.000 0.000 0.254 165 K C -1.381 175.312 176.600 0.156 0.000 0.939 165 K CA -0.901 55.471 56.287 0.143 0.000 0.812 165 K CB 2.750 35.361 32.500 0.186 0.000 1.301 165 K HN 0.246 nan 8.250 nan 0.000 0.433 166 L N 1.978 123.262 121.223 0.102 0.000 2.255 166 L HA 0.391 4.732 4.340 0.000 0.000 0.289 166 L C -0.418 176.444 176.870 -0.013 0.000 1.046 166 L CA -0.131 54.743 54.840 0.056 0.000 0.816 166 L CB 0.732 42.800 42.059 0.015 0.000 1.197 166 L HN 0.756 nan 8.230 nan 0.000 0.427 167 A N 7.272 130.061 122.820 -0.052 0.000 2.409 167 A HA 0.632 4.952 4.320 0.000 0.000 0.262 167 A C -0.275 177.154 177.584 -0.259 0.000 1.113 167 A CA -0.248 51.613 52.037 -0.294 0.000 0.790 167 A CB -0.245 18.600 19.000 -0.258 0.000 1.046 167 A HN 0.843 nan 8.150 nan 0.000 0.496 168 I N -0.820 119.561 120.570 -0.315 0.000 2.894 168 I HA 0.501 4.671 4.170 0.000 0.000 0.302 168 I C -0.331 175.695 176.117 -0.152 0.000 1.188 168 I CA -1.081 60.071 61.300 -0.247 0.000 1.014 168 I CB 1.650 39.471 38.000 -0.297 0.000 1.242 168 I HN 0.706 nan 8.210 nan 0.000 0.430 169 H N 4.073 123.067 119.070 -0.127 0.000 2.897 169 H HA 0.141 4.697 4.556 0.000 0.000 0.347 169 H C 1.096 176.390 175.328 -0.057 0.000 1.068 169 H CA 0.582 56.584 56.048 -0.077 0.000 1.426 169 H CB 1.397 31.159 29.762 0.000 0.000 1.410 169 H HN 0.739 nan 8.280 nan 0.000 0.597 170 K N 3.201 123.154 120.400 -0.745 0.000 2.280 170 K HA -0.173 4.147 4.320 0.000 0.000 0.202 170 K C 0.377 176.762 176.600 -0.358 0.000 1.047 170 K CA 1.556 57.529 56.287 -0.523 0.000 0.942 170 K CB 0.029 32.196 32.500 -0.556 0.000 0.739 170 K HN 0.613 nan 8.250 nan 0.000 0.457 171 H N -0.224 118.668 119.070 -0.295 0.000 2.551 171 H HA 0.095 4.651 4.556 0.000 0.000 0.271 171 H C 0.084 175.484 175.328 0.119 0.000 0.984 171 H CA -0.176 55.863 56.048 -0.015 0.000 1.164 171 H CB -0.394 29.412 29.762 0.073 0.000 1.437 171 H HN 0.284 nan 8.280 nan 0.000 0.550 172 H N 2.511 121.677 119.070 0.159 0.000 2.897 172 H HA -0.072 4.484 4.556 0.000 0.000 0.347 172 H C 1.336 176.735 175.328 0.119 0.000 1.068 172 H CA 0.290 56.439 56.048 0.168 0.000 1.426 172 H CB 0.713 30.536 29.762 0.101 0.000 1.410 172 H HN 0.421 nan 8.280 nan 0.000 0.597 173 H N 4.372 123.315 119.070 -0.211 0.000 2.567 173 H HA -0.058 4.498 4.556 0.000 0.000 0.276 173 H C 0.836 176.243 175.328 0.132 0.000 1.016 173 H CA 0.215 56.235 56.048 -0.047 0.000 1.186 173 H CB 0.125 29.819 29.762 -0.113 0.000 1.351 173 H HN 0.343 nan 8.280 nan 0.000 0.605 174 L N 2.151 123.374 121.223 -0.001 0.000 2.592 174 L HA -0.041 4.299 4.340 0.000 0.000 0.227 174 L C 1.876 178.847 176.870 0.169 0.000 1.127 174 L CA 0.421 55.371 54.840 0.183 0.000 0.884 174 L CB -0.488 41.679 42.059 0.181 0.000 1.065 174 L HN 0.372 nan 8.230 nan 0.000 0.457 175 N N 0.468 119.222 118.700 0.091 0.000 2.272 175 N HA -0.286 4.454 4.740 0.000 0.000 0.185 175 N C 1.486 176.983 175.510 -0.023 0.000 1.014 175 N CA 1.473 54.546 53.050 0.039 0.000 0.870 175 N CB -0.634 37.873 38.487 0.033 0.000 0.975 175 N HN 0.662 nan 8.380 nan 0.000 0.433 176 Q N -0.860 118.862 119.800 -0.129 0.000 2.291 176 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 176 Q C 0.448 176.236 176.000 -0.352 0.000 0.976 176 Q CA 0.973 56.604 55.803 -0.287 0.000 0.875 176 Q CB -0.549 27.923 28.738 -0.444 0.000 0.927 176 Q HN 0.376 nan 8.270 nan 0.000 0.450 177 F N 0.581 120.540 119.950 0.014 0.000 2.664 177 F HA 0.422 4.949 4.527 0.000 0.000 0.301 177 F C 1.921 177.724 175.800 0.004 0.000 1.126 177 F CA -0.052 57.954 58.000 0.009 0.000 1.373 177 F CB -0.019 38.985 39.000 0.006 0.000 1.042 177 F HN 0.144 nan 8.300 nan 0.000 0.535 178 A N 0.323 123.211 122.820 0.113 0.000 1.933 178 A HA -0.028 4.292 4.320 0.000 0.000 0.218 178 A C 2.433 180.059 177.584 0.070 0.000 1.175 178 A CA 1.809 53.895 52.037 0.081 0.000 0.628 178 A CB -0.812 18.213 19.000 0.043 0.000 0.814 178 A HN 0.339 nan 8.150 nan 0.000 0.444 179 A N -0.378 122.478 122.820 0.059 0.000 1.835 179 A HA 0.012 4.332 4.320 0.000 0.000 0.213 179 A C 2.491 180.113 177.584 0.063 0.000 1.210 179 A CA 2.436 54.502 52.037 0.049 0.000 0.605 179 A CB -1.402 17.617 19.000 0.032 0.000 0.860 179 A HN 0.664 nan 8.150 nan 0.000 0.447 180 T N -3.259 111.350 114.554 0.091 0.000 2.639 180 T HA 0.407 4.758 4.350 0.000 0.000 0.261 180 T C 1.241 175.984 174.700 0.071 0.000 1.053 180 T CA 1.446 63.602 62.100 0.093 0.000 1.158 180 T CB -0.910 68.044 68.868 0.144 0.000 0.863 180 T HN 2.050 nan 8.240 nan 0.000 0.413 181 G N 0.020 108.885 108.800 0.109 0.000 2.354 181 G HA2 0.351 4.311 3.960 0.000 0.000 0.582 181 G HA3 0.351 4.311 3.960 0.000 0.000 0.582 181 G C -0.993 173.856 174.900 -0.085 0.000 1.316 181 G CA -0.403 44.708 45.100 0.018 0.000 0.995 181 G HN 1.496 nan 8.290 nan 0.000 0.573 182 V N -3.080 116.722 119.914 -0.188 0.000 2.925 182 V HA 0.863 4.983 4.120 0.000 0.000 0.311 182 V C -0.187 175.742 176.094 -0.276 0.000 1.104 182 V CA -1.254 60.864 62.300 -0.304 0.000 0.954 182 V CB 1.903 33.543 31.823 -0.304 0.000 1.022 182 V HN 1.072 nan 8.190 nan 0.000 0.427 183 H N 2.415 121.392 119.070 -0.155 0.000 2.482 183 H HA 0.515 5.072 4.556 0.000 0.000 0.344 183 H C 0.796 176.069 175.328 -0.092 0.000 1.151 183 H CA -0.222 55.763 56.048 -0.105 0.000 1.300 183 H CB 2.434 32.145 29.762 -0.085 0.000 1.494 183 H HN 0.680 nan 8.280 nan 0.000 0.542 184 L N 1.107 122.352 121.223 0.037 0.000 2.362 184 L HA -0.150 4.190 4.340 0.000 0.000 0.219 184 L C 2.375 179.316 176.870 0.119 0.000 1.134 184 L CA 0.927 55.758 54.840 -0.016 0.000 0.807 184 L CB -0.282 41.578 42.059 -0.332 0.000 0.927 184 L HN 0.564 nan 8.230 nan 0.000 0.447 185 S N -1.133 114.615 115.700 0.080 0.000 2.419 185 S HA -0.134 4.337 4.470 0.000 0.000 0.233 185 S C 1.043 175.686 174.600 0.070 0.000 1.016 185 S CA 0.412 58.653 58.200 0.068 0.000 0.974 185 S CB -0.221 62.977 63.200 -0.003 0.000 0.786 185 S HN 0.481 nan 8.310 nan 0.000 0.492 186 Q N 0.427 120.262 119.800 0.058 0.000 2.308 186 Q HA 0.532 4.873 4.340 0.000 0.000 0.207 186 Q C 1.076 177.121 176.000 0.076 0.000 1.035 186 Q CA 0.076 55.900 55.803 0.035 0.000 1.008 186 Q CB 0.314 29.022 28.738 -0.049 0.000 1.168 186 Q HN 0.534 nan 8.270 nan 0.000 0.565 187 I N -3.052 117.560 120.570 0.070 0.000 5.435 187 I HA -0.372 3.798 4.170 0.000 0.000 0.252 187 I C 0.763 176.937 176.117 0.094 0.000 1.714 187 I CA 1.042 62.400 61.300 0.096 0.000 1.669 187 I CB -1.799 36.254 38.000 0.088 0.000 3.059 187 I HN 0.766 nan 8.210 nan 0.000 0.338 188 I N -1.909 118.708 120.570 0.078 0.000 2.493 188 I HA -0.069 4.102 4.170 0.000 0.000 0.254 188 I C 1.324 177.410 176.117 -0.052 0.000 1.160 188 I CA 1.537 62.829 61.300 -0.012 0.000 1.445 188 I CB -0.539 37.468 38.000 0.011 0.000 1.086 188 I HN 0.181 nan 8.210 nan 0.000 0.433 189 D N 1.197 121.602 120.400 0.008 0.000 2.342 189 D HA 0.112 4.753 4.640 0.000 0.000 0.221 189 D C 0.257 176.583 176.300 0.043 0.000 1.101 189 D CA 0.257 54.264 54.000 0.012 0.000 0.837 189 D CB 0.032 40.848 40.800 0.027 0.000 0.938 189 D HN 0.401 nan 8.370 nan 0.000 0.508 190 E N 1.551 121.787 120.200 0.060 0.000 2.316 190 E HA 0.185 4.535 4.350 0.000 0.000 0.275 190 E C -2.289 174.345 176.600 0.056 0.000 1.029 190 E CA -2.106 54.355 56.400 0.103 0.000 0.871 190 E CB 0.692 30.467 29.700 0.125 0.000 1.022 190 E HN -0.013 nan 8.360 nan 0.000 0.418 191 P HA 0.015 nan 4.420 nan 0.000 0.261 191 P C -0.403 176.921 177.300 0.040 0.000 1.203 191 P CA 0.662 63.791 63.100 0.048 0.000 0.767 191 P CB 0.285 32.025 31.700 0.066 0.000 0.785 192 M N 3.661 123.272 119.600 0.017 0.000 2.602 192 M HA 0.466 4.946 4.480 0.000 0.000 0.312 192 M C -1.405 174.921 176.300 0.043 0.000 1.181 192 M CA -0.897 54.419 55.300 0.026 0.000 0.910 192 M CB 1.666 34.266 32.600 -0.001 0.000 1.723 192 M HN 0.093 nan 8.290 nan 0.000 0.459 193 L N 4.800 126.071 121.223 0.080 0.000 2.343 193 L HA 0.542 4.883 4.340 0.000 0.000 0.278 193 L C -1.257 175.724 176.870 0.186 0.000 0.996 193 L CA -0.614 54.294 54.840 0.113 0.000 0.831 193 L CB 1.547 43.672 42.059 0.109 0.000 1.232 193 L HN 0.636 nan 8.230 nan 0.000 0.413 194 L N 3.752 125.073 121.223 0.163 0.000 2.344 194 L HA 0.595 4.935 4.340 0.000 0.000 0.272 194 L C -0.774 176.262 176.870 0.277 0.000 1.035 194 L CA -0.826 54.121 54.840 0.178 0.000 0.807 194 L CB 1.468 43.569 42.059 0.071 0.000 1.237 194 L HN 0.489 nan 8.230 nan 0.000 0.442 195 Y N 1.001 121.421 120.300 0.201 0.000 2.597 195 Y HA 0.765 5.316 4.550 0.001 0.000 0.340 195 Y C -3.104 172.946 175.900 0.250 0.000 1.097 195 Y CA -2.499 55.710 58.100 0.182 0.000 1.037 195 Y CB 1.167 39.716 38.460 0.148 0.000 1.305 195 Y HN 0.255 nan 8.280 nan 0.000 0.463 196 P HA 0.325 nan 4.420 nan 0.000 0.301 196 P C -1.046 176.342 177.300 0.148 0.000 1.309 196 P CA -0.616 62.638 63.100 0.257 0.000 0.782 196 P CB 2.141 33.968 31.700 0.212 0.000 1.282 197 V N 0.770 120.754 119.914 0.116 0.000 2.334 197 V HA 0.433 4.553 4.120 0.000 0.000 0.267 197 V C 0.634 176.763 176.094 0.060 0.000 1.040 197 V CA 0.487 62.832 62.300 0.076 0.000 0.866 197 V CB -0.334 31.527 31.823 0.063 0.000 1.019 197 V HN 0.900 nan 8.190 nan 0.000 0.468 198 S N 3.573 119.303 115.700 0.050 0.000 2.703 198 S HA 0.493 4.963 4.470 0.000 0.000 0.273 198 S C -0.846 173.771 174.600 0.028 0.000 1.178 198 S CA -0.964 57.258 58.200 0.037 0.000 0.838 198 S CB 1.460 64.683 63.200 0.040 0.000 1.178 198 S HN 0.493 nan 8.310 nan 0.000 0.494 199 Q N 1.521 121.333 119.800 0.020 0.000 2.255 199 Q HA 0.309 4.649 4.340 0.000 0.000 0.280 199 Q C -0.706 175.306 176.000 0.019 0.000 1.068 199 Q CA 0.724 56.536 55.803 0.015 0.000 0.911 199 Q CB 0.202 28.944 28.738 0.007 0.000 1.157 199 Q HN 0.500 nan 8.270 nan 0.000 0.380 200 K N 5.435 125.846 120.400 0.017 0.000 2.154 200 K HA 0.378 4.698 4.320 0.000 0.000 0.264 200 K C -2.149 174.460 176.600 0.015 0.000 1.008 200 K CA -1.762 54.536 56.287 0.019 0.000 0.937 200 K CB 0.404 32.913 32.500 0.015 0.000 1.002 200 K HN 0.593 nan 8.250 nan 0.000 0.469 201 P HA 0.065 nan 4.420 nan 0.000 0.276 201 P C -1.386 175.941 177.300 0.045 0.000 1.230 201 P CA -0.293 62.826 63.100 0.032 0.000 0.776 201 P CB 0.765 32.487 31.700 0.037 0.000 0.888 202 N N 1.301 120.035 118.700 0.056 0.000 3.229 202 N HA 0.181 4.921 4.740 0.000 0.000 0.315 202 N C 0.130 175.700 175.510 0.100 0.000 1.520 202 N CA -0.977 52.118 53.050 0.075 0.000 0.769 202 N CB -0.261 38.267 38.487 0.068 0.000 1.766 202 N HN 0.137 nan 8.380 nan 0.000 0.618 203 F N 0.222 120.128 119.950 -0.073 0.000 2.451 203 F HA 0.230 4.757 4.527 0.001 0.000 0.299 203 F C 1.998 177.731 175.800 -0.112 0.000 1.101 203 F CA 1.196 59.112 58.000 -0.141 0.000 1.436 203 F CB -0.338 38.461 39.000 -0.336 0.000 1.074 203 F HN 0.662 nan 8.300 nan 0.000 0.553 204 A N -0.254 122.535 122.820 -0.052 0.000 1.872 204 A HA -0.166 4.154 4.320 0.000 0.000 0.214 204 A C 2.299 179.840 177.584 -0.072 0.000 1.187 204 A CA 2.134 54.127 52.037 -0.073 0.000 0.614 204 A CB -1.491 17.511 19.000 0.004 0.000 0.826 204 A HN 0.444 nan 8.150 nan 0.000 0.442 205 T N -3.204 111.335 114.554 -0.026 0.000 2.867 205 T HA -0.138 4.212 4.350 0.000 0.000 0.268 205 T C 1.718 176.390 174.700 -0.046 0.000 1.057 205 T CA 1.405 63.492 62.100 -0.022 0.000 1.136 205 T CB -0.546 68.324 68.868 0.004 0.000 0.874 205 T HN 0.314 nan 8.240 nan 0.000 0.466 206 F N 2.204 122.027 119.950 -0.211 0.000 2.095 206 F HA -0.007 4.520 4.527 0.000 0.000 0.298 206 F C 1.993 177.598 175.800 -0.325 0.000 1.104 206 F CA 1.170 59.008 58.000 -0.269 0.000 1.232 206 F CB -0.281 38.514 39.000 -0.340 0.000 0.987 206 F HN 0.021 nan 8.300 nan 0.000 0.475 207 I N 0.509 120.909 120.570 -0.283 0.000 2.252 207 I HA -0.274 3.896 4.170 0.000 0.000 0.245 207 I C 2.323 178.385 176.117 -0.092 0.000 1.102 207 I CA 1.335 62.475 61.300 -0.267 0.000 1.385 207 I CB -1.660 36.211 38.000 -0.215 0.000 1.064 207 I HN 0.357 nan 8.210 nan 0.000 0.414 208 Q N 0.569 120.344 119.800 -0.042 0.000 2.096 208 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 208 Q C 2.372 178.364 176.000 -0.013 0.000 0.982 208 Q CA 2.297 58.121 55.803 0.035 0.000 0.850 208 Q CB -0.212 28.515 28.738 -0.019 0.000 0.901 208 Q HN 0.632 nan 8.270 nan 0.000 0.422 209 S N 0.341 115.952 115.700 -0.149 0.000 2.423 209 S HA -0.073 4.397 4.470 0.000 0.000 0.231 209 S C 1.943 176.397 174.600 -0.243 0.000 1.014 209 S CA 0.553 58.640 58.200 -0.188 0.000 0.965 209 S CB -0.350 62.706 63.200 -0.240 0.000 0.785 209 S HN 0.281 nan 8.310 nan 0.000 0.495 210 L N -0.687 120.319 121.223 -0.362 0.000 2.093 210 L HA 0.027 4.368 4.340 0.000 0.000 0.208 210 L C 2.400 179.081 176.870 -0.316 0.000 1.085 210 L CA 1.311 55.904 54.840 -0.412 0.000 0.755 210 L CB -0.590 41.137 42.059 -0.553 0.000 0.904 210 L HN 0.250 nan 8.230 nan 0.000 0.435 211 F N -0.005 119.845 119.950 -0.166 0.000 2.146 211 F HA -0.177 4.351 4.527 0.000 0.000 0.298 211 F C 2.667 178.409 175.800 -0.098 0.000 1.096 211 F CA 1.590 59.524 58.000 -0.110 0.000 1.275 211 F CB -0.935 38.010 39.000 -0.092 0.000 1.008 211 F HN -0.028 nan 8.300 nan 0.000 0.480 212 T N -0.231 114.370 114.554 0.077 0.000 2.674 212 T HA -0.221 4.129 4.350 0.000 0.000 0.265 212 T C 1.751 176.438 174.700 -0.021 0.000 1.039 212 T CA 1.638 63.748 62.100 0.016 0.000 1.150 212 T CB -0.517 68.342 68.868 -0.015 0.000 0.864 212 T HN 0.499 nan 8.240 nan 0.000 0.427 213 E N 1.227 121.389 120.200 -0.063 0.000 2.478 213 E HA 0.010 4.360 4.350 0.000 0.000 0.198 213 E C 1.602 178.164 176.600 -0.063 0.000 1.046 213 E CA 0.513 56.871 56.400 -0.070 0.000 0.870 213 E CB -0.376 29.265 29.700 -0.099 0.000 0.818 213 E HN 0.449 nan 8.360 nan 0.000 0.527 214 L N -0.012 121.175 121.223 -0.061 0.000 2.607 214 L HA 0.317 4.657 4.340 0.000 0.000 0.228 214 L C 1.291 178.151 176.870 -0.018 0.000 1.123 214 L CA 0.350 55.161 54.840 -0.049 0.000 0.890 214 L CB 0.395 42.410 42.059 -0.074 0.000 1.103 214 L HN 0.417 nan 8.230 nan 0.000 0.468 215 G N 0.265 109.064 108.800 -0.003 0.000 2.131 215 G HA2 -0.207 3.753 3.960 0.000 0.000 0.223 215 G HA3 -0.207 3.753 3.960 0.000 0.000 0.223 215 G C -0.302 174.615 174.900 0.028 0.000 0.990 215 G CA -0.397 44.706 45.100 0.006 0.000 0.671 215 G HN 0.068 nan 8.290 nan 0.000 0.521 216 L N 0.137 121.402 121.223 0.071 0.000 2.344 216 L HA 0.822 5.162 4.340 0.000 0.000 0.272 216 L C 0.376 177.290 176.870 0.073 0.000 1.035 216 L CA -1.309 53.598 54.840 0.112 0.000 0.807 216 L CB 2.045 44.267 42.059 0.272 0.000 1.237 216 L HN 0.041 nan 8.230 nan 0.000 0.442 217 V N 2.245 122.156 119.914 -0.005 0.000 2.445 217 V HA 0.349 4.469 4.120 0.000 0.000 0.283 217 V C -2.278 173.717 176.094 -0.166 0.000 1.014 217 V CA -1.432 60.822 62.300 -0.078 0.000 0.852 217 V CB 1.372 33.166 31.823 -0.049 0.000 1.021 217 V HN 0.635 nan 8.190 nan 0.000 0.435 218 P HA 0.102 nan 4.420 nan 0.000 0.263 218 P C 1.053 178.235 177.300 -0.197 0.000 1.195 218 P CA 0.219 63.093 63.100 -0.376 0.000 0.762 218 P CB 0.815 32.153 31.700 -0.604 0.000 0.799 219 S N 2.163 117.784 115.700 -0.133 0.000 2.461 219 S HA 0.003 4.474 4.470 0.000 0.000 0.228 219 S C 0.815 175.374 174.600 -0.068 0.000 1.005 219 S CA 0.756 58.908 58.200 -0.079 0.000 0.942 219 S CB -0.079 63.092 63.200 -0.049 0.000 0.776 219 S HN 0.267 nan 8.310 nan 0.000 0.514 220 K N 0.745 121.098 120.400 -0.079 0.000 2.565 220 K HA 0.606 4.927 4.320 0.000 0.000 0.249 220 K C -1.829 174.732 176.600 -0.065 0.000 0.958 220 K CA -0.420 55.835 56.287 -0.053 0.000 0.806 220 K CB 1.669 34.155 32.500 -0.024 0.000 1.194 220 K HN 0.303 nan 8.250 nan 0.000 0.434 221 L N 1.619 122.811 121.223 -0.051 0.000 2.409 221 L HA 0.607 4.947 4.340 0.000 0.000 0.262 221 L C -0.530 176.334 176.870 -0.009 0.000 0.992 221 L CA -0.764 54.052 54.840 -0.040 0.000 0.817 221 L CB 2.656 44.676 42.059 -0.064 0.000 1.350 221 L HN 0.488 nan 8.230 nan 0.000 0.411 222 T N 0.354 114.916 114.554 0.014 0.000 2.991 222 T HA 0.276 4.627 4.350 0.000 0.000 0.303 222 T C -0.959 173.772 174.700 0.052 0.000 1.015 222 T CA -0.753 61.364 62.100 0.028 0.000 1.007 222 T CB 1.838 70.724 68.868 0.030 0.000 1.034 222 T HN 0.426 nan 8.240 nan 0.000 0.446 223 E N 2.718 122.949 120.200 0.052 0.000 2.289 223 E HA 0.351 4.702 4.350 0.000 0.000 0.278 223 E C -0.310 176.342 176.600 0.087 0.000 1.032 223 E CA -0.564 55.882 56.400 0.076 0.000 0.854 223 E CB 0.906 30.642 29.700 0.060 0.000 1.046 223 E HN 0.301 nan 8.360 nan 0.000 0.409 224 I N 2.438 123.085 120.570 0.129 0.000 2.603 224 I HA 0.180 4.350 4.170 0.000 0.000 0.300 224 I C 1.577 177.773 176.117 0.131 0.000 1.017 224 I CA -0.554 60.815 61.300 0.115 0.000 1.098 224 I CB 1.470 39.538 38.000 0.112 0.000 1.279 224 I HN 0.589 nan 8.210 nan 0.000 0.437 225 R N 2.124 122.678 120.500 0.089 0.000 2.096 225 R HA -0.176 4.164 4.340 0.000 0.000 0.240 225 R C -0.345 176.020 176.300 0.109 0.000 1.139 225 R CA 1.786 57.936 56.100 0.083 0.000 0.952 225 R CB 0.420 30.752 30.300 0.054 0.000 0.854 225 R HN 0.830 nan 8.270 nan 0.000 0.436 226 E N -2.752 117.504 120.200 0.092 0.000 2.439 226 E HA 0.063 4.413 4.350 0.000 0.000 0.279 226 E C 0.235 176.783 176.600 -0.087 0.000 1.077 226 E CA -0.554 55.895 56.400 0.083 0.000 0.849 226 E CB -0.154 29.586 29.700 0.066 0.000 1.408 226 E HN -0.044 nan 8.360 nan 0.000 0.457 227 I N 0.269 120.688 120.570 -0.253 0.000 2.264 227 I HA -0.349 3.821 4.170 0.000 0.000 0.248 227 I C 1.828 177.752 176.117 -0.322 0.000 1.111 227 I CA 1.777 62.702 61.300 -0.624 0.000 1.382 227 I CB 0.026 37.697 38.000 -0.547 0.000 1.060 227 I HN 0.555 nan 8.210 nan 0.000 0.418 228 Q N -0.120 119.596 119.800 -0.140 0.000 2.020 228 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 228 Q C 2.222 178.179 176.000 -0.072 0.000 0.982 228 Q CA 1.690 57.446 55.803 -0.078 0.000 0.838 228 Q CB -0.376 28.360 28.738 -0.005 0.000 0.899 228 Q HN 0.432 nan 8.270 nan 0.000 0.423 229 L N 0.881 122.072 121.223 -0.052 0.000 2.083 229 L HA -0.096 4.244 4.340 0.000 0.000 0.209 229 L C 2.148 178.995 176.870 -0.038 0.000 1.083 229 L CA 2.003 56.825 54.840 -0.029 0.000 0.752 229 L CB -1.016 41.041 42.059 -0.004 0.000 0.899 229 L HN 0.152 nan 8.230 nan 0.000 0.433 230 A N -0.318 122.461 122.820 -0.069 0.000 1.865 230 A HA -0.207 4.113 4.320 0.000 0.000 0.217 230 A C 2.277 179.826 177.584 -0.058 0.000 1.191 230 A CA 2.217 54.223 52.037 -0.052 0.000 0.623 230 A CB -0.977 17.960 19.000 -0.105 0.000 0.826 230 A HN 0.490 nan 8.150 nan 0.000 0.444 231 L N -0.753 120.408 121.223 -0.103 0.000 2.056 231 L HA -0.093 4.247 4.340 0.000 0.000 0.207 231 L C 2.876 179.713 176.870 -0.054 0.000 1.078 231 L CA 0.959 55.753 54.840 -0.078 0.000 0.749 231 L CB -0.967 41.040 42.059 -0.085 0.000 0.901 231 L HN 0.510 nan 8.230 nan 0.000 0.433 232 G N 0.509 109.280 108.800 -0.048 0.000 2.491 232 G HA2 -0.272 3.689 3.960 0.000 0.000 0.218 232 G HA3 -0.272 3.689 3.960 0.000 0.000 0.218 232 G C 1.625 176.509 174.900 -0.026 0.000 1.180 232 G CA 0.861 45.943 45.100 -0.030 0.000 0.774 232 G HN 0.240 nan 8.290 nan 0.000 0.562 233 L N 0.190 121.400 121.223 -0.022 0.000 2.083 233 L HA -0.100 4.241 4.340 0.000 0.000 0.209 233 L C 3.037 179.894 176.870 -0.021 0.000 1.083 233 L CA 0.426 55.256 54.840 -0.016 0.000 0.752 233 L CB -0.381 41.677 42.059 -0.001 0.000 0.899 233 L HN 0.119 nan 8.230 nan 0.000 0.433 234 V N -0.024 119.875 119.914 -0.026 0.000 2.295 234 V HA -0.314 3.806 4.120 0.000 0.000 0.246 234 V C 2.738 178.815 176.094 -0.028 0.000 1.049 234 V CA 1.869 64.150 62.300 -0.030 0.000 1.024 234 V CB -1.003 30.786 31.823 -0.058 0.000 0.648 234 V HN 0.502 nan 8.190 nan 0.000 0.447 235 A N 0.009 122.812 122.820 -0.027 0.000 1.972 235 A HA -0.054 4.266 4.320 0.000 0.000 0.219 235 A C 2.325 179.846 177.584 -0.104 0.000 1.169 235 A CA 1.837 53.865 52.037 -0.014 0.000 0.635 235 A CB -0.654 18.348 19.000 0.003 0.000 0.810 235 A HN 0.596 nan 8.150 nan 0.000 0.446 236 A N -1.675 121.098 122.820 -0.078 0.000 2.168 236 A HA 0.371 4.691 4.320 0.000 0.000 0.215 236 A C 1.743 179.261 177.584 -0.111 0.000 1.152 236 A CA 1.357 53.343 52.037 -0.084 0.000 0.716 236 A CB -0.899 18.075 19.000 -0.043 0.000 0.794 236 A HN 1.962 nan 8.150 nan 0.000 0.465 237 G N -1.010 107.720 108.800 -0.115 0.000 2.164 237 G HA2 -0.181 3.780 3.960 0.000 0.000 0.212 237 G HA3 -0.181 3.780 3.960 0.000 0.000 0.212 237 G C -0.069 174.826 174.900 -0.008 0.000 1.031 237 G CA 0.292 45.341 45.100 -0.086 0.000 0.730 237 G HN 0.546 nan 8.290 nan 0.000 0.501 238 E N 0.217 120.417 120.200 0.001 0.000 3.269 238 E HA 0.493 4.843 4.350 0.000 0.000 0.221 238 E C 0.970 177.590 176.600 0.033 0.000 1.113 238 E CA 0.414 56.826 56.400 0.020 0.000 1.385 238 E CB -0.253 29.452 29.700 0.010 0.000 1.345 238 E HN 1.687 nan 8.360 nan 0.000 0.435 239 G N -0.259 108.574 108.800 0.055 0.000 2.483 239 G HA2 -0.188 3.772 3.960 0.000 0.000 0.521 239 G HA3 -0.188 3.772 3.960 0.000 0.000 0.521 239 G C -0.435 174.457 174.900 -0.013 0.000 1.278 239 G CA -0.506 44.626 45.100 0.053 0.000 0.965 239 G HN 0.498 nan 8.290 nan 0.000 0.504 240 V N -3.191 116.700 119.914 -0.039 0.000 3.093 240 V HA 0.900 5.020 4.120 0.000 0.000 0.320 240 V C 0.490 176.585 176.094 0.002 0.000 1.093 240 V CA -0.278 61.967 62.300 -0.091 0.000 1.016 240 V CB 1.552 33.285 31.823 -0.151 0.000 1.096 240 V HN 2.430 nan 8.190 nan 0.000 0.452 241 C N 2.893 122.206 119.300 0.022 0.000 2.832 241 C HA 0.560 5.020 4.460 0.000 0.000 0.383 241 C C -0.528 174.565 174.990 0.172 0.000 1.046 241 C CA -0.529 58.561 59.018 0.120 0.000 1.242 241 C CB -0.349 27.464 27.740 0.122 0.000 1.693 241 C HN 0.958 nan 8.230 nan 0.000 0.497 242 I N 6.427 127.139 120.570 0.237 0.000 2.496 242 I HA 0.444 4.614 4.170 0.000 0.000 0.285 242 I C 0.475 176.854 176.117 0.436 0.000 1.080 242 I CA 0.430 61.890 61.300 0.266 0.000 1.404 242 I CB 0.870 38.999 38.000 0.215 0.000 1.403 242 I HN 0.640 nan 8.210 nan 0.000 0.539 243 V N 4.441 124.581 119.914 0.376 0.000 3.160 243 V HA 0.684 4.804 4.120 0.000 0.000 0.310 243 V C -2.851 173.414 176.094 0.285 0.000 1.181 243 V CA -2.466 60.069 62.300 0.391 0.000 1.047 243 V CB 1.617 33.599 31.823 0.264 0.000 1.068 243 V HN 0.412 nan 8.190 nan 0.000 0.441 244 P HA 0.407 nan 4.420 nan 0.000 0.274 244 P C 0.672 178.007 177.300 0.059 0.000 1.246 244 P CA 0.283 63.454 63.100 0.119 0.000 0.795 244 P CB 0.973 32.698 31.700 0.043 0.000 1.006 245 A N 1.392 124.235 122.820 0.039 0.000 1.908 245 A HA -0.198 4.122 4.320 0.000 0.000 0.218 245 A C 2.055 179.591 177.584 -0.079 0.000 1.181 245 A CA 2.489 54.518 52.037 -0.012 0.000 0.627 245 A CB -1.965 17.035 19.000 -0.000 0.000 0.818 245 A HN 0.632 nan 8.150 nan 0.000 0.445 246 S N -0.152 115.519 115.700 -0.050 0.000 2.507 246 S HA 0.171 4.642 4.470 0.000 0.000 0.235 246 S C 1.819 176.346 174.600 -0.121 0.000 0.988 246 S CA 0.978 59.139 58.200 -0.065 0.000 0.944 246 S CB -0.475 62.720 63.200 -0.008 0.000 0.762 246 S HN 0.870 nan 8.310 nan 0.000 0.526 247 A N 1.845 124.579 122.820 -0.143 0.000 2.067 247 A HA 0.142 4.462 4.320 0.000 0.000 0.219 247 A C 2.162 179.514 177.584 -0.387 0.000 1.158 247 A CA 1.141 53.045 52.037 -0.221 0.000 0.661 247 A CB -0.785 18.162 19.000 -0.089 0.000 0.801 247 A HN 0.565 nan 8.150 nan 0.000 0.452 248 M N -0.235 119.004 119.600 -0.601 0.000 2.108 248 M HA -0.215 4.265 4.480 0.000 0.000 0.257 248 M C 1.074 177.008 176.300 -0.610 0.000 1.071 248 M CA 1.826 56.438 55.300 -1.147 0.000 1.093 248 M CB -0.478 31.640 32.600 -0.803 0.000 1.345 248 M HN 0.308 nan 8.290 nan 0.000 0.403 249 D N 0.286 120.479 120.400 -0.344 0.000 2.317 249 D HA 0.111 4.751 4.640 0.000 0.000 0.211 249 D C 0.561 176.751 176.300 -0.183 0.000 0.966 249 D CA 0.444 54.329 54.000 -0.192 0.000 0.876 249 D CB -0.163 40.578 40.800 -0.097 0.000 0.927 249 D HN 0.342 nan 8.370 nan 0.000 0.519 250 I N 1.609 121.971 120.570 -0.347 0.000 2.828 250 I HA -0.080 4.090 4.170 0.000 0.000 0.292 250 I C 1.498 177.523 176.117 -0.153 0.000 1.206 250 I CA 0.282 61.326 61.300 -0.427 0.000 1.420 250 I CB 0.608 38.236 38.000 -0.619 0.000 1.368 250 I HN -0.079 nan 8.210 nan 0.000 0.556 251 G N 6.939 115.696 108.800 -0.073 0.000 3.392 251 G HA2 0.268 4.228 3.960 0.000 0.000 0.247 251 G HA3 0.268 4.228 3.960 0.000 0.000 0.247 251 G C 0.154 175.052 174.900 -0.003 0.000 1.161 251 G CA -0.257 44.834 45.100 -0.015 0.000 1.739 251 G HN 0.399 nan 8.290 nan 0.000 0.619 252 V N 1.947 121.860 119.914 -0.001 0.000 2.432 252 V HA 0.187 4.307 4.120 0.000 0.000 0.271 252 V C 0.270 176.378 176.094 0.024 0.000 1.046 252 V CA -0.848 61.456 62.300 0.007 0.000 0.945 252 V CB 1.141 32.960 31.823 -0.006 0.000 0.992 252 V HN 0.301 nan 8.190 nan 0.000 0.471 253 K N 3.970 124.381 120.400 0.018 0.000 2.202 253 K HA 0.244 4.565 4.320 0.000 0.000 0.264 253 K C 0.637 177.249 176.600 0.020 0.000 1.010 253 K CA -0.172 56.127 56.287 0.020 0.000 0.940 253 K CB 0.217 32.729 32.500 0.019 0.000 0.983 253 K HN 0.751 nan 8.250 nan 0.000 0.475 254 N N 0.089 118.787 118.700 -0.003 0.000 2.776 254 N HA -0.198 4.543 4.740 0.000 0.000 0.249 254 N C -0.891 174.563 175.510 -0.095 0.000 1.111 254 N CA 0.690 53.708 53.050 -0.053 0.000 0.711 254 N CB -1.402 37.105 38.487 0.032 0.000 1.065 254 N HN 0.429 nan 8.380 nan 0.000 0.556 255 L N 0.445 121.613 121.223 -0.091 0.000 2.334 255 L HA 0.614 4.954 4.340 0.000 0.000 0.273 255 L C 0.538 177.268 176.870 -0.233 0.000 1.013 255 L CA -0.687 54.028 54.840 -0.209 0.000 0.816 255 L CB 1.739 43.617 42.059 -0.302 0.000 1.278 255 L HN -0.072 nan 8.230 nan 0.000 0.431 256 L N 1.628 122.662 121.223 -0.314 0.000 2.322 256 L HA 0.485 4.825 4.340 0.000 0.000 0.269 256 L C -1.405 175.240 176.870 -0.376 0.000 1.012 256 L CA -0.625 54.105 54.840 -0.184 0.000 0.815 256 L CB 1.972 43.975 42.059 -0.093 0.000 1.295 256 L HN 0.406 nan 8.230 nan 0.000 0.438 257 Y N 2.067 122.357 120.300 -0.018 0.000 2.526 257 Y HA 0.419 4.970 4.550 0.000 0.000 0.328 257 Y C -0.128 175.774 175.900 0.004 0.000 0.995 257 Y CA -0.463 57.632 58.100 -0.008 0.000 1.304 257 Y CB 0.953 39.406 38.460 -0.011 0.000 1.096 257 Y HN 0.298 nan 8.280 nan 0.000 0.499 258 I N 5.940 126.566 120.570 0.093 0.000 2.471 258 I HA 0.157 4.328 4.170 0.000 0.000 0.286 258 I C -2.156 174.002 176.117 0.068 0.000 1.079 258 I CA -1.886 59.459 61.300 0.076 0.000 1.398 258 I CB 0.834 38.866 38.000 0.055 0.000 1.403 258 I HN 0.272 nan 8.210 nan 0.000 0.530 259 P HA 0.124 nan 4.420 nan 0.000 0.268 259 P C -0.608 176.683 177.300 -0.016 0.000 1.204 259 P CA 0.158 63.274 63.100 0.026 0.000 0.768 259 P CB 0.358 32.067 31.700 0.015 0.000 0.842 260 I N 3.953 124.512 120.570 -0.019 0.000 2.315 260 I HA 0.135 4.305 4.170 0.000 0.000 0.291 260 I C 1.371 177.429 176.117 -0.098 0.000 1.006 260 I CA -0.327 60.933 61.300 -0.066 0.000 1.265 260 I CB 0.826 38.802 38.000 -0.041 0.000 1.387 260 I HN 0.265 nan 8.210 nan 0.000 0.475 261 L N 4.345 125.440 121.223 -0.213 0.000 2.558 261 L HA 0.090 4.430 4.340 0.000 0.000 0.225 261 L C 0.077 176.857 176.870 -0.151 0.000 1.128 261 L CA 0.243 54.928 54.840 -0.259 0.000 0.868 261 L CB -0.463 41.270 42.059 -0.544 0.000 1.006 261 L HN 0.603 nan 8.230 nan 0.000 0.454 262 D N 0.221 120.577 120.400 -0.074 0.000 2.389 262 D HA -0.038 4.603 4.640 0.000 0.000 0.247 262 D C 0.916 177.236 176.300 0.033 0.000 1.128 262 D CA -0.037 53.984 54.000 0.036 0.000 0.884 262 D CB 0.840 41.645 40.800 0.008 0.000 1.194 262 D HN -0.023 nan 8.370 nan 0.000 0.441 263 D N 1.337 121.771 120.400 0.057 0.000 2.158 263 D HA -0.164 4.477 4.640 0.000 0.000 0.197 263 D C 0.570 176.955 176.300 0.142 0.000 0.995 263 D CA 1.163 55.212 54.000 0.082 0.000 0.846 263 D CB 0.150 40.991 40.800 0.069 0.000 0.941 263 D HN 0.476 nan 8.370 nan 0.000 0.456 264 D N 0.010 120.447 120.400 0.061 0.000 2.328 264 D HA 0.093 4.733 4.640 0.000 0.000 0.221 264 D C 0.415 176.604 176.300 -0.186 0.000 1.072 264 D CA 0.025 54.012 54.000 -0.021 0.000 0.850 264 D CB 0.286 41.001 40.800 -0.141 0.000 0.922 264 D HN -0.006 nan 8.370 nan 0.000 0.516 265 A N 1.494 124.297 122.820 -0.028 0.000 2.981 265 A HA 0.300 4.620 4.320 0.000 0.000 0.280 265 A C -0.699 176.961 177.584 0.126 0.000 1.743 265 A CA -0.294 51.723 52.037 -0.034 0.000 1.430 265 A CB -1.369 17.613 19.000 -0.029 0.000 1.085 265 A HN 0.232 nan 8.150 nan 0.000 0.597 266 Y N -1.033 119.332 120.300 0.109 0.000 2.479 266 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 266 Y C -0.435 175.606 175.900 0.235 0.000 1.055 266 Y CA -1.278 56.895 58.100 0.123 0.000 1.023 266 Y CB 0.774 39.266 38.460 0.052 0.000 1.287 266 Y HN 0.113 nan 8.280 nan 0.000 0.447 267 S N 5.789 121.665 115.700 0.294 0.000 2.422 267 S HA 0.594 5.065 4.470 0.000 0.000 0.308 267 S C -2.700 171.976 174.600 0.127 0.000 1.097 267 S CA -1.661 56.605 58.200 0.110 0.000 1.099 267 S CB 0.559 63.840 63.200 0.133 0.000 0.976 267 S HN 0.567 nan 8.310 nan 0.000 0.471 268 P HA 0.366 nan 4.420 nan 0.000 0.284 268 P C -0.802 176.560 177.300 0.104 0.000 1.253 268 P CA -0.495 62.697 63.100 0.153 0.000 0.800 268 P CB 0.700 32.523 31.700 0.205 0.000 0.961 269 I N 2.169 122.829 120.570 0.150 0.000 2.353 269 I HA 0.274 4.444 4.170 0.000 0.000 0.293 269 I C 0.568 176.801 176.117 0.193 0.000 0.992 269 I CA -0.150 61.262 61.300 0.188 0.000 1.268 269 I CB 1.316 39.472 38.000 0.260 0.000 1.387 269 I HN 0.401 nan 8.210 nan 0.000 0.478 270 S N 6.817 122.622 115.700 0.174 0.000 2.547 270 S HA 0.649 5.119 4.470 0.000 0.000 0.281 270 S C -1.064 173.573 174.600 0.062 0.000 1.118 270 S CA -0.842 57.435 58.200 0.128 0.000 0.947 270 S CB 2.205 65.482 63.200 0.127 0.000 1.053 270 S HN 0.423 nan 8.310 nan 0.000 0.482 271 L N 2.648 123.850 121.223 -0.035 0.000 2.295 271 L HA 0.883 5.223 4.340 0.000 0.000 0.285 271 L C -0.238 176.555 176.870 -0.128 0.000 1.035 271 L CA -0.507 54.170 54.840 -0.271 0.000 0.806 271 L CB 0.984 42.809 42.059 -0.389 0.000 1.214 271 L HN 1.080 nan 8.230 nan 0.000 0.426 272 A N 5.147 127.874 122.820 -0.156 0.000 2.350 272 A HA 0.852 5.173 4.320 0.000 0.000 0.324 272 A C -1.008 176.521 177.584 -0.090 0.000 1.118 272 A CA -0.089 51.911 52.037 -0.061 0.000 0.783 272 A CB 1.545 20.514 19.000 -0.053 0.000 1.236 272 A HN 1.253 nan 8.150 nan 0.000 0.457 273 V N -0.358 119.530 119.914 -0.043 0.000 3.114 273 V HA 0.660 4.781 4.120 0.000 0.000 0.308 273 V C -0.343 175.732 176.094 -0.030 0.000 1.168 273 V CA -1.354 60.925 62.300 -0.034 0.000 1.015 273 V CB 1.584 33.393 31.823 -0.022 0.000 1.050 273 V HN 0.919 nan 8.190 nan 0.000 0.433 274 R N 2.026 122.506 120.500 -0.034 0.000 2.484 274 R HA 0.092 4.432 4.340 0.000 0.000 0.293 274 R C 1.254 177.501 176.300 -0.087 0.000 1.023 274 R CA 0.422 56.491 56.100 -0.052 0.000 1.037 274 R CB 0.056 30.327 30.300 -0.048 0.000 0.951 274 R HN 0.928 nan 8.270 nan 0.000 0.418 275 N N 2.919 121.575 118.700 -0.073 0.000 2.069 275 N HA -0.212 4.528 4.740 0.000 0.000 0.196 275 N C 0.953 176.339 175.510 -0.208 0.000 1.024 275 N CA 1.944 54.945 53.050 -0.083 0.000 0.869 275 N CB 0.155 38.618 38.487 -0.040 0.000 1.035 275 N HN 0.485 nan 8.380 nan 0.000 0.434 276 M N 0.210 119.678 119.600 -0.219 0.000 2.561 276 M HA 0.104 4.584 4.480 0.000 0.000 0.238 276 M C -0.150 175.877 176.300 -0.456 0.000 1.131 276 M CA 0.093 55.194 55.300 -0.332 0.000 1.046 276 M CB -0.941 31.573 32.600 -0.143 0.000 1.532 276 M HN 0.077 nan 8.290 nan 0.000 0.497 277 D N 0.857 121.048 120.400 -0.349 0.000 2.358 277 D HA 0.023 4.663 4.640 0.000 0.000 0.258 277 D C -0.178 175.887 176.300 -0.392 0.000 1.223 277 D CA 0.541 54.381 54.000 -0.267 0.000 0.886 277 D CB 0.270 41.001 40.800 -0.116 0.000 1.120 277 D HN 0.360 nan 8.370 nan 0.000 0.482 278 H N 1.144 120.153 119.070 -0.101 0.000 2.549 278 H HA 0.215 4.771 4.556 0.000 0.000 0.253 278 H C 0.177 175.394 175.328 -0.185 0.000 1.170 278 H CA -0.551 55.426 56.048 -0.118 0.000 0.943 278 H CB 0.635 30.354 29.762 -0.072 0.000 1.849 278 H HN 0.145 nan 8.280 nan 0.000 0.603 279 S N 1.669 117.219 115.700 -0.250 0.000 2.579 279 S HA -0.086 4.384 4.470 0.000 0.000 0.275 279 S C 1.453 175.800 174.600 -0.422 0.000 1.345 279 S CA -0.386 57.545 58.200 -0.447 0.000 1.031 279 S CB 0.513 63.103 63.200 -1.018 0.000 0.892 279 S HN 0.685 nan 8.310 nan 0.000 0.529 280 N N 1.807 120.364 118.700 -0.238 0.000 2.512 280 N HA -0.156 4.585 4.740 0.000 0.000 0.183 280 N C 1.143 176.663 175.510 0.017 0.000 1.073 280 N CA 0.974 53.975 53.050 -0.082 0.000 0.911 280 N CB -0.739 37.743 38.487 -0.007 0.000 0.964 280 N HN 0.828 nan 8.380 nan 0.000 0.447 281 Y N -0.493 119.893 120.300 0.144 0.000 2.497 281 Y HA 0.208 4.758 4.550 0.001 0.000 0.292 281 Y C 1.884 177.853 175.900 0.115 0.000 1.137 281 Y CA -0.155 58.081 58.100 0.226 0.000 1.285 281 Y CB -0.690 37.910 38.460 0.233 0.000 0.991 281 Y HN -0.010 nan 8.280 nan 0.000 0.556 282 I N 1.911 122.510 120.570 0.048 0.000 2.141 282 I HA -0.129 4.041 4.170 0.000 0.000 0.236 282 I C -0.184 175.975 176.117 0.070 0.000 1.071 282 I CA 0.958 62.298 61.300 0.066 0.000 1.345 282 I CB -1.559 36.422 38.000 -0.032 0.000 1.066 282 I HN 0.080 nan 8.210 nan 0.000 0.406 283 P HA -0.153 nan 4.420 nan 0.000 0.220 283 P C 1.257 178.609 177.300 0.087 0.000 1.148 283 P CA 1.532 64.659 63.100 0.046 0.000 0.803 283 P CB -0.068 31.646 31.700 0.022 0.000 0.782 284 K N -0.438 120.053 120.400 0.152 0.000 2.002 284 K HA -0.120 4.201 4.320 0.000 0.000 0.209 284 K C 2.169 178.935 176.600 0.276 0.000 1.048 284 K CA 1.101 57.525 56.287 0.230 0.000 0.930 284 K CB -0.707 32.006 32.500 0.355 0.000 0.714 284 K HN 0.039 nan 8.250 nan 0.000 0.438 285 I N 1.301 122.033 120.570 0.270 0.000 2.454 285 I HA -0.211 3.960 4.170 0.000 0.000 0.254 285 I C 1.735 177.912 176.117 0.100 0.000 1.156 285 I CA 1.069 62.455 61.300 0.144 0.000 1.433 285 I CB 0.073 38.038 38.000 -0.058 0.000 1.082 285 I HN 0.141 nan 8.210 nan 0.000 0.432 286 L N -0.371 120.895 121.223 0.071 0.000 2.056 286 L HA -0.146 4.194 4.340 0.000 0.000 0.207 286 L C 2.655 179.524 176.870 -0.003 0.000 1.078 286 L CA 1.182 56.032 54.840 0.016 0.000 0.749 286 L CB -0.827 41.234 42.059 0.002 0.000 0.901 286 L HN 0.278 nan 8.230 nan 0.000 0.433 287 A N -0.623 122.218 122.820 0.035 0.000 1.883 287 A HA -0.255 4.065 4.320 0.000 0.000 0.217 287 A C 2.410 180.011 177.584 0.029 0.000 1.186 287 A CA 1.957 54.010 52.037 0.028 0.000 0.624 287 A CB -1.218 17.811 19.000 0.048 0.000 0.822 287 A HN 0.538 nan 8.150 nan 0.000 0.444 288 C N -1.187 118.158 119.300 0.076 0.000 2.413 288 C HA -0.083 4.378 4.460 0.000 0.000 0.277 288 C C 2.742 177.742 174.990 0.017 0.000 1.265 288 C CA 1.096 60.163 59.018 0.082 0.000 1.752 288 C CB -1.340 26.498 27.740 0.162 0.000 1.998 288 C HN 0.473 nan 8.230 nan 0.000 0.489 289 V N 0.308 120.192 119.914 -0.051 0.000 2.343 289 V HA -0.281 3.839 4.120 0.000 0.000 0.247 289 V C 2.466 178.346 176.094 -0.356 0.000 1.051 289 V CA 1.936 64.098 62.300 -0.229 0.000 1.036 289 V CB -0.809 30.829 31.823 -0.309 0.000 0.654 289 V HN 0.618 nan 8.190 nan 0.000 0.451 290 Q N -0.510 119.155 119.800 -0.226 0.000 2.079 290 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 290 Q C 2.366 178.359 176.000 -0.011 0.000 0.974 290 Q CA 1.685 57.400 55.803 -0.147 0.000 0.840 290 Q CB -0.146 28.544 28.738 -0.080 0.000 0.898 290 Q HN 0.676 nan 8.270 nan 0.000 0.430 291 E N -0.235 119.971 120.200 0.009 0.000 2.077 291 E HA -0.161 4.190 4.350 0.000 0.000 0.193 291 E C 2.002 178.651 176.600 0.083 0.000 0.989 291 E CA 1.061 57.486 56.400 0.042 0.000 0.800 291 E CB 0.193 29.917 29.700 0.040 0.000 0.746 291 E HN 0.115 nan 8.360 nan 0.000 0.452 292 V N 0.589 120.575 119.914 0.119 0.000 2.379 292 V HA -0.211 3.909 4.120 0.000 0.000 0.245 292 V C 1.870 178.136 176.094 0.287 0.000 1.044 292 V CA 1.310 63.726 62.300 0.193 0.000 1.036 292 V CB -0.430 31.494 31.823 0.169 0.000 0.664 292 V HN 0.220 nan 8.190 nan 0.000 0.453 293 F N 1.037 120.967 119.950 -0.033 0.000 2.126 293 F HA -0.159 4.368 4.527 0.000 0.000 0.299 293 F C 2.443 178.224 175.800 -0.031 0.000 1.096 293 F CA 1.157 59.121 58.000 -0.060 0.000 1.255 293 F CB -1.347 37.601 39.000 -0.087 0.000 0.997 293 F HN 0.123 nan 8.300 nan 0.000 0.479 294 A N -0.615 122.299 122.820 0.156 0.000 1.877 294 A HA -0.188 4.132 4.320 0.000 0.000 0.216 294 A C 2.265 179.755 177.584 -0.156 0.000 1.186 294 A CA 2.289 54.337 52.037 0.017 0.000 0.620 294 A CB -1.355 17.656 19.000 0.019 0.000 0.822 294 A HN 0.352 nan 8.150 nan 0.000 0.443 295 T N -0.591 113.915 114.554 -0.079 0.000 2.803 295 T HA -0.144 4.206 4.350 0.000 0.000 0.269 295 T C 1.361 175.887 174.700 -0.290 0.000 1.052 295 T CA 1.497 63.493 62.100 -0.173 0.000 1.136 295 T CB -0.448 68.402 68.868 -0.029 0.000 0.864 295 T HN 0.656 nan 8.240 nan 0.000 0.467 296 H N 0.092 119.047 119.070 -0.191 0.000 2.517 296 H HA 0.105 4.661 4.556 0.000 0.000 0.282 296 H C 0.003 175.294 175.328 -0.061 0.000 1.023 296 H CA -0.041 55.930 56.048 -0.128 0.000 1.169 296 H CB 0.160 29.849 29.762 -0.121 0.000 1.454 296 H HN 0.452 nan 8.280 nan 0.000 0.556 297 H N -0.735 118.369 119.070 0.057 0.000 2.692 297 H HA -0.169 4.388 4.556 0.000 0.000 0.316 297 H C -0.055 175.277 175.328 0.007 0.000 1.176 297 H CA 0.405 56.470 56.048 0.029 0.000 1.142 297 H CB -1.886 27.881 29.762 0.008 0.000 1.475 297 H HN 0.268 nan 8.280 nan 0.000 0.423 298 I N -0.376 120.217 120.570 0.038 0.000 2.924 298 I HA 0.304 4.475 4.170 0.000 0.000 0.316 298 I C 1.329 177.471 176.117 0.043 0.000 1.014 298 I CA -0.255 60.994 61.300 -0.085 0.000 1.106 298 I CB 1.568 39.276 38.000 -0.488 0.000 1.311 298 I HN 0.088 nan 8.210 nan 0.000 0.502 299 R N 1.370 121.905 120.500 0.058 0.000 4.019 299 R HA 0.366 4.707 4.340 0.000 0.000 0.140 299 R C -2.051 174.384 176.300 0.225 0.000 1.486 299 R CA -0.100 56.091 56.100 0.151 0.000 1.119 299 R CB -1.842 28.524 30.300 0.109 0.000 1.357 299 R HN 0.447 nan 8.270 nan 0.000 0.449 300 P HA 0.249 nan 4.420 nan 0.000 0.282 300 P C -0.146 177.273 177.300 0.198 0.000 1.286 300 P CA -0.032 63.187 63.100 0.199 0.000 0.777 300 P CB 0.618 32.423 31.700 0.176 0.000 1.184 301 L N -3.887 117.405 121.223 0.115 0.000 3.042 301 L HA 0.600 4.941 4.340 0.000 0.000 0.282 301 L C -1.219 175.674 176.870 0.039 0.000 1.032 301 L CA -1.022 53.867 54.840 0.083 0.000 1.001 301 L CB 1.046 43.141 42.059 0.058 0.000 1.587 301 L HN 0.290 nan 8.230 nan 0.000 0.368 302 I N -0.284 120.302 120.570 0.026 0.000 3.457 302 I HA 0.537 4.708 4.170 0.000 0.000 0.307 302 I C -1.497 174.622 176.117 0.003 0.000 1.138 302 I CA -0.499 60.809 61.300 0.013 0.000 0.974 302 I CB 2.628 40.642 38.000 0.024 0.000 1.324 302 I HN 0.892 nan 8.210 nan 0.000 0.485 303 E N 1.500 121.701 120.200 0.002 0.000 2.317 303 E HA 0.315 4.665 4.350 0.000 0.000 0.270 303 E C -1.503 175.096 176.600 -0.003 0.000 0.899 303 E CA -0.529 55.869 56.400 -0.003 0.000 0.814 303 E CB 1.442 31.144 29.700 0.003 0.000 1.296 303 E HN 0.550 nan 8.360 nan 0.000 0.404 304 S N 4.637 120.327 115.700 -0.016 0.000 2.616 304 S HA 0.543 5.014 4.470 0.000 0.000 0.277 304 S C 0.132 174.732 174.600 0.000 0.000 1.234 304 S CA -0.897 57.294 58.200 -0.016 0.000 1.028 304 S CB 1.242 64.410 63.200 -0.052 0.000 0.988 304 S HN 0.622 nan 8.310 nan 0.000 0.522 305 I N 1.954 122.532 120.570 0.013 0.000 2.493 305 I HA 0.521 4.691 4.170 0.000 0.000 0.298 305 I C -1.548 174.583 176.117 0.023 0.000 0.998 305 I CA -1.478 59.833 61.300 0.018 0.000 1.137 305 I CB 1.352 39.366 38.000 0.022 0.000 1.310 305 I HN 0.711 nan 8.210 nan 0.000 0.445 306 L N 6.042 127.277 121.223 0.020 0.000 2.354 306 L HA 0.548 4.889 4.340 0.000 0.000 0.269 306 L C -0.039 176.843 176.870 0.021 0.000 1.005 306 L CA -0.523 54.332 54.840 0.024 0.000 0.819 306 L CB 1.678 43.749 42.059 0.020 0.000 1.311 306 L HN 0.749 nan 8.230 nan 0.000 0.423 307 E N 0.000 120.213 120.200 0.022 0.000 2.725 307 E HA 0.000 4.350 4.350 0.000 0.000 0.291 307 E CA 0.000 56.411 56.400 0.018 0.000 0.976 307 E CB 0.000 29.709 29.700 0.014 0.000 0.812 307 E HN 0.000 nan 8.360 nan 0.000 0.440