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 1g6y_1_B DATA FIRST_RESID 98 DATA SEQUENCE EYSRITKFFQ EQPLEGYTLF SHRSAPNGFK VAIVLSELGF HYNTIFLDFN DATA SEQUENCE LGEHRAPEFV SVNPNARVPA LIDHGMDNLS IWESGAILLH LVNKYYKETG DATA SEQUENCE NPLLWSDDLA DQSQINAWLF FQTSGHAPMI GQALHFRYFH SQKIASAVER DATA SEQUENCE YTDEVRRVYG VVEMALAERR EALVMELDTE NAAAYSAGTT PMSQSRFFDY DATA SEQUENCE PVWLVGDKLT IADLAFVPWN NVVDRIGINI KIEFPEVYKW TKHMMRRPAV DATA SEQUENCE IKALRGE 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 98 E HA 0.000 nan 4.350 nan 0.000 0.291 98 E C 0.000 176.557 176.600 -0.072 0.000 1.382 98 E CA 0.000 56.303 56.400 -0.161 0.000 0.976 98 E CB 0.000 29.483 29.700 -0.361 0.000 0.812 99 Y N 0.008 120.299 120.300 -0.015 0.000 2.713 99 Y HA 0.579 5.310 4.550 0.301 0.000 0.269 99 Y C 1.141 177.059 175.900 0.030 0.000 1.106 99 Y CA -0.533 57.563 58.100 -0.007 0.000 1.174 99 Y CB -0.174 38.261 38.460 -0.042 0.000 1.186 99 Y HN 0.430 nan 8.280 nan 0.000 0.555 100 S N 0.382 116.163 115.700 0.136 0.000 2.400 100 S HA -0.302 4.348 4.470 0.300 0.000 0.232 100 S C 2.112 176.825 174.600 0.188 0.000 1.025 100 S CA 1.373 59.663 58.200 0.150 0.000 0.993 100 S CB -0.370 62.864 63.200 0.057 0.000 0.808 100 S HN 0.651 nan 8.310 nan 0.000 0.478 101 R N 0.777 121.377 120.500 0.166 0.000 2.083 101 R HA -0.071 4.449 4.340 0.300 0.000 0.237 101 R C 2.039 178.490 176.300 0.252 0.000 1.137 101 R CA 1.873 58.075 56.100 0.170 0.000 0.951 101 R CB -0.393 29.983 30.300 0.125 0.000 0.851 101 R HN 0.431 nan 8.270 nan 0.000 0.434 102 I N 0.659 121.394 120.570 0.275 0.000 2.315 102 I HA -0.174 4.176 4.170 0.300 0.000 0.248 102 I C 1.975 178.401 176.117 0.515 0.000 1.117 102 I CA 1.471 62.993 61.300 0.369 0.000 1.404 102 I CB -1.353 36.777 38.000 0.217 0.000 1.071 102 I HN 0.206 nan 8.210 nan 0.000 0.419 103 T N 0.473 115.250 114.554 0.372 0.000 3.023 103 T HA -0.111 4.419 4.350 0.300 0.000 0.266 103 T C 1.942 176.819 174.700 0.295 0.000 1.093 103 T CA 0.835 63.129 62.100 0.323 0.000 1.129 103 T CB 0.122 69.137 68.868 0.245 0.000 0.899 103 T HN 0.307 nan 8.240 nan 0.000 0.491 104 K N 0.492 121.052 120.400 0.268 0.000 2.007 104 K HA -0.030 4.470 4.320 0.300 0.000 0.206 104 K C 2.018 178.730 176.600 0.187 0.000 1.047 104 K CA 0.930 57.330 56.287 0.188 0.000 0.937 104 K CB -0.319 32.275 32.500 0.157 0.000 0.718 104 K HN 0.286 nan 8.250 nan 0.000 0.438 105 F N 1.016 121.040 119.950 0.124 0.000 2.147 105 F HA -0.220 4.487 4.527 0.300 0.000 0.301 105 F C 1.304 177.089 175.800 -0.024 0.000 1.084 105 F CA 1.546 59.565 58.000 0.031 0.000 1.268 105 F CB -0.335 38.674 39.000 0.015 0.000 1.009 105 F HN 0.003 nan 8.300 nan 0.000 0.486 106 F N 0.047 119.941 119.950 -0.092 0.000 2.802 106 F HA 0.035 4.742 4.527 0.299 0.000 0.300 106 F C 1.619 177.326 175.800 -0.155 0.000 1.168 106 F CA 0.372 58.257 58.000 -0.191 0.000 1.433 106 F CB -0.176 38.843 39.000 0.032 0.000 1.115 106 F HN 0.076 nan 8.300 nan 0.000 0.582 107 Q N -0.138 119.657 119.800 -0.010 0.000 2.171 107 Q HA 0.155 4.675 4.340 0.300 0.000 0.218 107 Q C 0.173 176.128 176.000 -0.075 0.000 0.822 107 Q CA 0.325 56.123 55.803 -0.009 0.000 0.987 107 Q CB 0.573 29.332 28.738 0.036 0.000 1.144 107 Q HN 0.517 nan 8.270 nan 0.000 0.494 108 E N 0.031 120.123 120.200 -0.181 0.000 2.948 108 E HA 0.119 4.649 4.350 0.300 0.000 0.186 108 E C -0.472 175.943 176.600 -0.309 0.000 0.951 108 E CA -0.090 56.200 56.400 -0.183 0.000 1.308 108 E CB 0.814 30.444 29.700 -0.116 0.000 1.037 108 E HN 0.174 nan 8.360 nan 0.000 0.469 109 Q N 1.916 121.458 119.800 -0.431 0.000 2.369 109 Q HA 0.070 4.590 4.340 0.300 0.000 0.295 109 Q C -2.139 173.629 176.000 -0.386 0.000 1.075 109 Q CA -0.690 54.806 55.803 -0.511 0.000 0.941 109 Q CB 0.105 28.658 28.738 -0.308 0.000 1.260 109 Q HN 0.016 nan 8.270 nan 0.000 0.417 110 P HA 0.090 nan 4.420 nan 0.000 0.279 110 P C -0.065 177.071 177.300 -0.273 0.000 1.276 110 P CA -0.303 62.563 63.100 -0.389 0.000 0.801 110 P CB 0.632 32.074 31.700 -0.430 0.000 1.127 111 L N -1.267 119.874 121.223 -0.136 0.000 2.477 111 L HA 0.196 4.717 4.340 0.300 0.000 0.220 111 L C 0.954 177.814 176.870 -0.017 0.000 1.106 111 L CA 0.890 55.699 54.840 -0.050 0.000 0.851 111 L CB -0.122 41.915 42.059 -0.036 0.000 0.994 111 L HN 0.414 nan 8.230 nan 0.000 0.462 112 E N -1.584 118.593 120.200 -0.039 0.000 2.446 112 E HA 0.597 5.127 4.350 0.300 0.000 0.267 112 E C -0.305 176.284 176.600 -0.018 0.000 0.955 112 E CA -0.370 56.019 56.400 -0.019 0.000 0.842 112 E CB 1.922 31.623 29.700 0.003 0.000 1.504 112 E HN -0.006 nan 8.360 nan 0.000 0.438 113 G N -0.475 108.309 108.800 -0.027 0.000 2.693 113 G HA2 -0.218 3.922 3.960 0.300 0.000 0.226 113 G HA3 -0.218 3.922 3.960 0.300 0.000 0.226 113 G C -1.490 173.347 174.900 -0.105 0.000 1.354 113 G CA -0.383 44.770 45.100 0.089 0.000 0.873 113 G HN 0.313 nan 8.290 nan 0.000 0.562 114 Y N -1.017 119.443 120.300 0.267 0.000 2.553 114 Y HA 0.719 5.450 4.550 0.302 0.000 0.347 114 Y C 0.579 176.628 175.900 0.249 0.000 1.019 114 Y CA -0.435 57.803 58.100 0.231 0.000 1.032 114 Y CB 2.440 40.955 38.460 0.093 0.000 1.284 114 Y HN 0.675 nan 8.280 nan 0.000 0.466 115 T N 4.191 118.929 114.554 0.307 0.000 2.848 115 T HA 0.472 5.002 4.350 0.300 0.000 0.285 115 T C -1.635 173.032 174.700 -0.054 0.000 0.995 115 T CA -0.620 61.535 62.100 0.092 0.000 0.970 115 T CB 1.060 69.999 68.868 0.118 0.000 0.976 115 T HN 0.480 nan 8.240 nan 0.000 0.441 116 L N 4.425 125.534 121.223 -0.191 0.000 2.319 116 L HA 0.591 5.111 4.340 0.300 0.000 0.281 116 L C -1.616 175.042 176.870 -0.354 0.000 1.005 116 L CA -0.699 54.046 54.840 -0.158 0.000 0.828 116 L CB 0.522 42.522 42.059 -0.099 0.000 1.227 116 L HN 0.609 nan 8.230 nan 0.000 0.415 117 F N 3.990 123.906 119.950 -0.057 0.000 2.404 117 F HA 0.403 5.109 4.527 0.299 0.000 0.358 117 F C 0.855 176.641 175.800 -0.023 0.000 1.120 117 F CA 0.292 58.260 58.000 -0.053 0.000 1.144 117 F CB 1.589 40.676 39.000 0.146 0.000 1.133 117 F HN 0.554 nan 8.300 nan 0.000 0.495 118 S N 1.902 117.597 115.700 -0.009 0.000 3.081 118 S HA 0.554 5.204 4.470 0.300 0.000 0.316 118 S C -1.756 173.020 174.600 0.292 0.000 1.089 118 S CA -0.429 57.814 58.200 0.071 0.000 0.897 118 S CB 1.378 64.524 63.200 -0.090 0.000 1.358 118 S HN 0.709 nan 8.310 nan 0.000 0.678 119 H N 0.220 119.445 119.070 0.259 0.000 3.123 119 H HA 0.365 5.101 4.556 0.300 0.000 0.346 119 H C 0.265 175.653 175.328 0.100 0.000 1.138 119 H CA -0.290 55.945 56.048 0.312 0.000 1.273 119 H CB 1.267 31.138 29.762 0.182 0.000 1.926 119 H HN 0.534 nan 8.280 nan 0.000 0.524 120 R N 1.297 121.593 120.500 -0.339 0.000 2.159 120 R HA -0.226 4.294 4.340 0.300 0.000 0.252 120 R C 2.233 178.449 176.300 -0.139 0.000 1.144 120 R CA 2.588 58.479 56.100 -0.349 0.000 0.961 120 R CB -0.578 29.449 30.300 -0.455 0.000 0.877 120 R HN 0.666 nan 8.270 nan 0.000 0.444 121 S N 0.228 116.022 115.700 0.156 0.000 2.348 121 S HA 0.119 4.769 4.470 0.300 0.000 0.219 121 S C 1.200 175.698 174.600 -0.170 0.000 1.033 121 S CA 0.193 58.407 58.200 0.024 0.000 0.974 121 S CB -0.578 62.644 63.200 0.037 0.000 0.868 121 S HN 0.401 nan 8.310 nan 0.000 0.459 122 A N 3.922 126.663 122.820 -0.132 0.000 2.440 122 A HA 0.067 4.567 4.320 0.300 0.000 0.298 122 A C -1.051 176.315 177.584 -0.364 0.000 0.963 122 A CA -0.111 51.797 52.037 -0.215 0.000 1.152 122 A CB -0.684 18.262 19.000 -0.090 0.000 0.779 122 A HN 0.449 nan 8.150 nan 0.000 0.422 123 P HA -0.084 nan 4.420 nan 0.000 0.217 123 P C 1.094 178.237 177.300 -0.262 0.000 1.151 123 P CA 0.964 63.744 63.100 -0.532 0.000 0.828 123 P CB 0.129 30.953 31.700 -1.460 0.000 0.788 124 N N -0.775 117.895 118.700 -0.049 0.000 2.512 124 N HA -0.034 4.886 4.740 0.300 0.000 0.183 124 N C 1.812 177.335 175.510 0.022 0.000 1.073 124 N CA 1.148 54.263 53.050 0.109 0.000 0.911 124 N CB -0.629 37.981 38.487 0.205 0.000 0.964 124 N HN 0.182 nan 8.380 nan 0.000 0.447 125 G N -0.323 108.437 108.800 -0.066 0.000 2.396 125 G HA2 -0.100 4.040 3.960 0.300 0.000 0.214 125 G HA3 -0.100 4.040 3.960 0.300 0.000 0.214 125 G C 1.328 176.209 174.900 -0.032 0.000 1.166 125 G CA -0.046 45.002 45.100 -0.086 0.000 0.793 125 G HN 0.251 nan 8.290 nan 0.000 0.533 126 F N 0.728 120.668 119.950 -0.016 0.000 2.259 126 F HA 0.092 4.797 4.527 0.297 0.000 0.298 126 F C 2.660 178.430 175.800 -0.051 0.000 1.088 126 F CA 0.947 58.931 58.000 -0.028 0.000 1.358 126 F CB 0.178 39.145 39.000 -0.055 0.000 1.040 126 F HN 0.070 nan 8.300 nan 0.000 0.505 127 K N 0.575 121.051 120.400 0.128 0.000 2.097 127 K HA -0.136 4.364 4.320 0.300 0.000 0.206 127 K C 1.838 178.440 176.600 0.004 0.000 1.049 127 K CA 1.202 57.525 56.287 0.061 0.000 0.933 127 K CB -0.090 32.455 32.500 0.075 0.000 0.717 127 K HN 0.084 nan 8.250 nan 0.000 0.442 128 V N 1.014 120.917 119.914 -0.020 0.000 2.379 128 V HA -0.159 4.142 4.120 0.300 0.000 0.245 128 V C 2.381 178.370 176.094 -0.176 0.000 1.044 128 V CA 1.735 63.976 62.300 -0.097 0.000 1.036 128 V CB -0.493 31.267 31.823 -0.104 0.000 0.664 128 V HN 0.452 nan 8.190 nan 0.000 0.453 129 A N 0.187 122.929 122.820 -0.130 0.000 1.917 129 A HA -0.231 4.269 4.320 0.300 0.000 0.219 129 A C 2.195 179.717 177.584 -0.103 0.000 1.182 129 A CA 2.149 54.073 52.037 -0.189 0.000 0.633 129 A CB -0.604 18.469 19.000 0.121 0.000 0.819 129 A HN 0.492 nan 8.150 nan 0.000 0.448 130 I N -0.576 119.980 120.570 -0.024 0.000 2.099 130 I HA -0.259 4.091 4.170 0.300 0.000 0.239 130 I C 2.382 178.459 176.117 -0.066 0.000 1.066 130 I CA 1.609 62.892 61.300 -0.029 0.000 1.324 130 I CB -0.383 37.602 38.000 -0.024 0.000 1.037 130 I HN 0.180 nan 8.210 nan 0.000 0.401 131 V N 0.359 120.221 119.914 -0.087 0.000 2.407 131 V HA -0.258 4.042 4.120 0.300 0.000 0.248 131 V C 2.344 178.379 176.094 -0.098 0.000 1.055 131 V CA 1.256 63.497 62.300 -0.099 0.000 1.049 131 V CB -0.499 31.265 31.823 -0.098 0.000 0.662 131 V HN 0.316 nan 8.190 nan 0.000 0.455 132 L N 0.032 121.158 121.223 -0.160 0.000 2.042 132 L HA -0.134 4.386 4.340 0.300 0.000 0.210 132 L C 2.576 179.443 176.870 -0.006 0.000 1.076 132 L CA 2.038 56.772 54.840 -0.176 0.000 0.749 132 L CB -0.971 40.701 42.059 -0.646 0.000 0.893 132 L HN 0.304 nan 8.230 nan 0.000 0.432 133 S N -0.874 114.839 115.700 0.020 0.000 2.355 133 S HA -0.126 4.524 4.470 0.300 0.000 0.222 133 S C 1.721 176.305 174.600 -0.027 0.000 1.031 133 S CA 0.858 59.115 58.200 0.096 0.000 0.993 133 S CB -0.190 63.082 63.200 0.119 0.000 0.859 133 S HN 0.445 nan 8.310 nan 0.000 0.453 134 E N 1.040 121.194 120.200 -0.077 0.000 2.209 134 E HA -0.053 4.477 4.350 0.300 0.000 0.196 134 E C 1.468 177.931 176.600 -0.229 0.000 0.993 134 E CA 0.707 57.024 56.400 -0.138 0.000 0.819 134 E CB -0.186 29.423 29.700 -0.151 0.000 0.745 134 E HN 0.488 nan 8.360 nan 0.000 0.477 135 L N -0.608 120.462 121.223 -0.255 0.000 2.607 135 L HA 0.179 4.699 4.340 0.300 0.000 0.228 135 L C 1.290 177.882 176.870 -0.465 0.000 1.123 135 L CA 0.303 54.858 54.840 -0.476 0.000 0.890 135 L CB 0.025 41.827 42.059 -0.429 0.000 1.103 135 L HN 0.143 nan 8.230 nan 0.000 0.468 136 G N 0.287 108.920 108.800 -0.279 0.000 2.155 136 G HA2 -0.321 3.819 3.960 0.300 0.000 0.257 136 G HA3 -0.321 3.819 3.960 0.300 0.000 0.257 136 G C 0.177 174.853 174.900 -0.374 0.000 0.983 136 G CA -0.174 44.763 45.100 -0.271 0.000 0.676 136 G HN 0.262 nan 8.290 nan 0.000 0.528 137 F N 1.337 121.205 119.950 -0.136 0.000 2.429 137 F HA 0.410 5.115 4.527 0.297 0.000 0.348 137 F C 1.251 177.019 175.800 -0.052 0.000 1.109 137 F CA -0.649 57.267 58.000 -0.139 0.000 1.232 137 F CB 0.664 39.496 39.000 -0.279 0.000 1.157 137 F HN 0.071 nan 8.300 nan 0.000 0.564 138 H N 3.631 122.965 119.070 0.440 0.000 2.604 138 H HA 0.212 4.949 4.556 0.302 0.000 0.306 138 H C -0.859 174.699 175.328 0.384 0.000 1.075 138 H CA -0.329 55.894 56.048 0.291 0.000 1.357 138 H CB 0.514 30.391 29.762 0.191 0.000 1.426 138 H HN 0.625 nan 8.280 nan 0.000 0.470 139 Y N 0.628 121.080 120.300 0.252 0.000 2.545 139 Y HA 0.468 5.199 4.550 0.303 0.000 0.348 139 Y C -0.733 175.222 175.900 0.091 0.000 1.002 139 Y CA -1.357 56.854 58.100 0.184 0.000 1.039 139 Y CB 1.207 39.728 38.460 0.102 0.000 1.271 139 Y HN 0.245 nan 8.280 nan 0.000 0.467 140 N N 0.500 119.301 118.700 0.169 0.000 2.405 140 N HA 0.570 5.490 4.740 0.300 0.000 0.299 140 N C -1.401 174.079 175.510 -0.050 0.000 1.075 140 N CA -0.479 52.571 53.050 0.000 0.000 0.884 140 N CB 1.999 40.481 38.487 -0.010 0.000 1.194 140 N HN 0.771 nan 8.380 nan 0.000 0.491 141 T N 2.074 116.533 114.554 -0.159 0.000 2.807 141 T HA 0.570 5.100 4.350 0.300 0.000 0.279 141 T C -0.067 174.314 174.700 -0.531 0.000 0.993 141 T CA -0.399 61.493 62.100 -0.347 0.000 0.970 141 T CB 0.606 69.263 68.868 -0.351 0.000 0.950 141 T HN 0.246 nan 8.240 nan 0.000 0.441 142 I N 3.207 123.356 120.570 -0.703 0.000 2.410 142 I HA 0.365 4.715 4.170 0.300 0.000 0.286 142 I C -0.976 174.841 176.117 -0.500 0.000 1.009 142 I CA -0.792 60.160 61.300 -0.579 0.000 1.111 142 I CB 1.292 38.846 38.000 -0.744 0.000 1.262 142 I HN 0.583 nan 8.210 nan 0.000 0.443 143 F N 6.700 126.593 119.950 -0.095 0.000 2.404 143 F HA 0.351 5.057 4.527 0.299 0.000 0.359 143 F C 0.397 176.171 175.800 -0.043 0.000 1.134 143 F CA -0.485 57.482 58.000 -0.056 0.000 1.160 143 F CB 0.486 39.427 39.000 -0.099 0.000 1.186 143 F HN 0.181 nan 8.300 nan 0.000 0.526 144 L N 4.164 125.451 121.223 0.107 0.000 2.426 144 L HA 0.158 4.678 4.340 0.300 0.000 0.271 144 L C 0.220 177.119 176.870 0.047 0.000 1.169 144 L CA -0.320 54.472 54.840 -0.079 0.000 0.836 144 L CB 0.424 42.204 42.059 -0.465 0.000 1.112 144 L HN 0.560 nan 8.230 nan 0.000 0.465 145 D N 2.585 122.992 120.400 0.012 0.000 2.472 145 D HA 0.091 4.911 4.640 0.300 0.000 0.234 145 D C 0.521 176.919 176.300 0.163 0.000 1.088 145 D CA -0.555 53.546 54.000 0.170 0.000 0.882 145 D CB 0.900 41.763 40.800 0.104 0.000 1.037 145 D HN 0.270 nan 8.370 nan 0.000 0.520 146 F N 1.783 121.775 119.950 0.070 0.000 2.481 146 F HA -0.134 4.573 4.527 0.300 0.000 0.297 146 F C 2.141 178.044 175.800 0.171 0.000 1.095 146 F CA 0.519 58.541 58.000 0.037 0.000 1.465 146 F CB -0.887 37.905 39.000 -0.346 0.000 1.098 146 F HN 0.347 nan 8.300 nan 0.000 0.585 147 N N 0.795 119.657 118.700 0.270 0.000 2.244 147 N HA -0.111 4.809 4.740 0.300 0.000 0.183 147 N C 1.275 176.869 175.510 0.139 0.000 1.016 147 N CA 1.077 54.233 53.050 0.176 0.000 0.866 147 N CB -0.174 38.387 38.487 0.124 0.000 0.980 147 N HN 0.332 nan 8.380 nan 0.000 0.430 148 L N -0.913 120.385 121.223 0.125 0.000 2.653 148 L HA 0.343 4.863 4.340 0.300 0.000 0.231 148 L C 0.901 177.826 176.870 0.092 0.000 1.153 148 L CA 0.167 55.056 54.840 0.082 0.000 0.933 148 L CB -0.360 41.734 42.059 0.058 0.000 1.175 148 L HN 0.283 nan 8.230 nan 0.000 0.473 149 G N 0.667 109.547 108.800 0.134 0.000 2.221 149 G HA2 -0.285 3.855 3.960 0.300 0.000 0.265 149 G HA3 -0.285 3.855 3.960 0.300 0.000 0.265 149 G C 0.701 175.573 174.900 -0.048 0.000 1.041 149 G CA 0.455 45.545 45.100 -0.017 0.000 0.807 149 G HN 0.514 nan 8.290 nan 0.000 0.502 150 E N -0.484 119.726 120.200 0.017 0.000 2.204 150 E HA -0.162 4.368 4.350 0.300 0.000 0.195 150 E C 2.137 178.502 176.600 -0.392 0.000 0.990 150 E CA 1.151 57.492 56.400 -0.098 0.000 0.821 150 E CB -0.151 29.470 29.700 -0.132 0.000 0.750 150 E HN 0.937 nan 8.360 nan 0.000 0.477 151 H N -0.369 118.374 119.070 -0.545 0.000 2.529 151 H HA 0.088 4.824 4.556 0.301 0.000 0.277 151 H C 1.539 176.746 175.328 -0.202 0.000 0.999 151 H CA 0.495 56.203 56.048 -0.567 0.000 1.256 151 H CB -0.206 29.274 29.762 -0.470 0.000 1.402 151 H HN 0.005 nan 8.280 nan 0.000 0.566 152 R N 0.800 120.941 120.500 -0.599 0.000 2.310 152 R HA 0.281 4.801 4.340 0.300 0.000 0.202 152 R C 0.570 176.585 176.300 -0.474 0.000 0.933 152 R CA 0.308 56.169 56.100 -0.398 0.000 1.054 152 R CB 0.315 30.425 30.300 -0.317 0.000 0.985 152 R HN 0.259 nan 8.270 nan 0.000 0.489 153 A N 1.737 124.043 122.820 -0.857 0.000 2.540 153 A HA 0.089 4.589 4.320 0.300 0.000 0.239 153 A C -1.651 175.568 177.584 -0.607 0.000 1.061 153 A CA -1.002 50.176 52.037 -1.432 0.000 0.758 153 A CB 0.200 18.445 19.000 -1.259 0.000 0.991 153 A HN 0.005 nan 8.150 nan 0.000 0.502 154 P HA -0.186 nan 4.420 nan 0.000 0.215 154 P C 1.266 178.364 177.300 -0.338 0.000 1.157 154 P CA 1.321 64.255 63.100 -0.277 0.000 0.874 154 P CB 0.211 31.812 31.700 -0.164 0.000 0.790 155 E N -1.665 118.276 120.200 -0.432 0.000 2.110 155 E HA -0.169 4.362 4.350 0.300 0.000 0.193 155 E C 1.866 177.941 176.600 -0.874 0.000 0.988 155 E CA 0.926 56.870 56.400 -0.759 0.000 0.804 155 E CB -0.894 28.142 29.700 -1.106 0.000 0.745 155 E HN 0.258 nan 8.360 nan 0.000 0.458 156 F N 1.324 120.859 119.950 -0.692 0.000 2.060 156 F HA -0.216 4.491 4.527 0.299 0.000 0.295 156 F C 2.376 177.944 175.800 -0.386 0.000 1.120 156 F CA 1.678 59.393 58.000 -0.475 0.000 1.205 156 F CB -0.517 38.261 39.000 -0.370 0.000 0.986 156 F HN -0.073 nan 8.300 nan 0.000 0.470 157 V N -0.860 118.886 119.914 -0.281 0.000 2.469 157 V HA -0.256 4.044 4.120 0.300 0.000 0.251 157 V C 2.174 178.030 176.094 -0.396 0.000 1.064 157 V CA 2.121 64.232 62.300 -0.316 0.000 1.066 157 V CB -1.844 29.863 31.823 -0.193 0.000 0.667 157 V HN 0.485 nan 8.190 nan 0.000 0.461 158 S N -0.375 115.101 115.700 -0.373 0.000 2.414 158 S HA 0.022 4.672 4.470 0.300 0.000 0.227 158 S C 1.887 176.276 174.600 -0.352 0.000 1.022 158 S CA 1.193 59.197 58.200 -0.326 0.000 0.958 158 S CB 0.009 63.050 63.200 -0.266 0.000 0.797 158 S HN 0.440 nan 8.310 nan 0.000 0.493 159 V N 1.852 121.522 119.914 -0.407 0.000 3.406 159 V HA 0.257 4.557 4.120 0.300 0.000 0.263 159 V C 0.057 175.870 176.094 -0.469 0.000 1.172 159 V CA 0.897 63.002 62.300 -0.325 0.000 1.140 159 V CB -0.387 31.322 31.823 -0.191 0.000 0.784 159 V HN 0.605 nan 8.190 nan 0.000 0.467 160 N N -0.679 117.604 118.700 -0.694 0.000 2.701 160 N HA 0.291 5.211 4.740 0.300 0.000 0.258 160 N C -2.260 172.774 175.510 -0.793 0.000 1.262 160 N CA -1.218 51.317 53.050 -0.859 0.000 0.780 160 N CB 1.841 39.808 38.487 -0.868 0.000 1.380 160 N HN -0.100 nan 8.380 nan 0.000 0.548 161 P HA -0.115 nan 4.420 nan 0.000 0.216 161 P C 0.879 177.923 177.300 -0.428 0.000 1.150 161 P CA 1.204 63.899 63.100 -0.675 0.000 0.843 161 P CB 0.257 31.468 31.700 -0.815 0.000 0.787 162 N N -0.885 117.564 118.700 -0.417 0.000 2.459 162 N HA -0.052 4.868 4.740 0.300 0.000 0.181 162 N C 0.490 176.011 175.510 0.019 0.000 1.046 162 N CA 0.645 53.642 53.050 -0.088 0.000 0.904 162 N CB -0.191 38.362 38.487 0.110 0.000 0.964 162 N HN -0.129 nan 8.380 nan 0.000 0.444 163 A N 0.358 123.174 122.820 -0.006 0.000 2.799 163 A HA -0.213 4.287 4.320 0.300 0.000 0.287 163 A C -0.002 177.833 177.584 0.418 0.000 1.484 163 A CA 1.114 53.296 52.037 0.242 0.000 0.813 163 A CB -1.361 17.773 19.000 0.223 0.000 1.009 163 A HN 0.385 nan 8.150 nan 0.000 0.545 164 R N -1.451 119.260 120.500 0.350 0.000 2.960 164 R HA 0.752 5.272 4.340 0.300 0.000 0.249 164 R C 0.100 176.648 176.300 0.413 0.000 1.192 164 R CA 0.033 56.362 56.100 0.382 0.000 1.035 164 R CB 1.425 31.849 30.300 0.205 0.000 1.234 164 R HN 0.831 nan 8.270 nan 0.000 0.493 165 V N -1.127 119.010 119.914 0.371 0.000 2.919 165 V HA 0.664 4.964 4.120 0.300 0.000 0.316 165 V C -2.226 173.983 176.094 0.192 0.000 1.077 165 V CA -1.985 60.511 62.300 0.326 0.000 0.977 165 V CB 1.653 33.701 31.823 0.376 0.000 1.039 165 V HN 0.654 nan 8.190 nan 0.000 0.441 166 P HA 0.686 nan 4.420 nan 0.000 0.279 166 P C -0.885 176.536 177.300 0.201 0.000 1.252 166 P CA -0.350 62.855 63.100 0.175 0.000 0.811 166 P CB 1.845 33.597 31.700 0.087 0.000 1.035 167 A N 1.632 124.604 122.820 0.255 0.000 2.398 167 A HA 0.595 5.096 4.320 0.300 0.000 0.301 167 A C -1.559 176.178 177.584 0.255 0.000 1.041 167 A CA -0.625 51.553 52.037 0.236 0.000 0.711 167 A CB 1.141 20.256 19.000 0.192 0.000 1.240 167 A HN 0.503 nan 8.150 nan 0.000 0.420 168 L N 3.603 124.912 121.223 0.144 0.000 2.333 168 L HA 0.634 5.154 4.340 0.300 0.000 0.280 168 L C -1.168 175.751 176.870 0.083 0.000 1.004 168 L CA -0.439 54.465 54.840 0.108 0.000 0.820 168 L CB 1.292 43.364 42.059 0.022 0.000 1.247 168 L HN 0.565 nan 8.230 nan 0.000 0.416 169 I N 4.226 124.849 120.570 0.087 0.000 2.312 169 I HA 0.238 4.588 4.170 0.300 0.000 0.290 169 I C -0.114 175.869 176.117 -0.223 0.000 1.008 169 I CA -0.295 60.955 61.300 -0.083 0.000 1.226 169 I CB 1.099 39.002 38.000 -0.161 0.000 1.371 169 I HN 0.577 nan 8.210 nan 0.000 0.468 170 D N 6.524 126.803 120.400 -0.202 0.000 2.494 170 D HA 0.064 4.885 4.640 0.300 0.000 0.217 170 D C 1.342 177.455 176.300 -0.311 0.000 1.153 170 D CA -0.201 53.644 54.000 -0.258 0.000 0.954 170 D CB 0.390 41.158 40.800 -0.053 0.000 1.034 170 D HN 0.347 nan 8.370 nan 0.000 0.518 171 H N 2.345 121.281 119.070 -0.224 0.000 2.390 171 H HA -0.137 4.599 4.556 0.301 0.000 0.298 171 H C 1.848 177.093 175.328 -0.139 0.000 1.106 171 H CA 1.528 57.490 56.048 -0.143 0.000 1.297 171 H CB -0.083 29.602 29.762 -0.128 0.000 1.375 171 H HN 0.541 nan 8.280 nan 0.000 0.509 172 G N 0.233 108.972 108.800 -0.102 0.000 2.479 172 G HA2 -0.179 3.961 3.960 0.300 0.000 0.220 172 G HA3 -0.179 3.961 3.960 0.300 0.000 0.220 172 G C 0.991 175.874 174.900 -0.029 0.000 1.115 172 G CA 0.263 45.325 45.100 -0.064 0.000 0.757 172 G HN 0.275 nan 8.290 nan 0.000 0.560 173 M N 1.880 121.459 119.600 -0.036 0.000 3.157 173 M HA 0.201 4.861 4.480 0.300 0.000 0.213 173 M C -0.546 175.751 176.300 -0.005 0.000 1.177 173 M CA -0.439 54.861 55.300 -0.001 0.000 1.109 173 M CB 0.808 33.428 32.600 0.034 0.000 1.262 173 M HN -0.063 nan 8.290 nan 0.000 0.570 174 D N 1.645 122.048 120.400 0.005 0.000 2.706 174 D HA -0.216 4.604 4.640 0.300 0.000 0.230 174 D C -0.139 176.166 176.300 0.010 0.000 1.184 174 D CA 0.845 54.853 54.000 0.013 0.000 0.628 174 D CB -1.284 39.524 40.800 0.013 0.000 1.019 174 D HN 0.693 nan 8.370 nan 0.000 0.415 175 N N -1.903 116.794 118.700 -0.005 0.000 2.708 175 N HA -0.247 4.673 4.740 0.300 0.000 0.249 175 N C 0.256 175.733 175.510 -0.055 0.000 1.097 175 N CA 0.461 53.479 53.050 -0.053 0.000 0.710 175 N CB -1.216 37.296 38.487 0.042 0.000 1.032 175 N HN 0.483 nan 8.380 nan 0.000 0.551 176 L N 0.644 121.831 121.223 -0.060 0.000 2.628 176 L HA 0.085 4.605 4.340 0.300 0.000 0.274 176 L C 0.487 177.311 176.870 -0.077 0.000 1.209 176 L CA 0.495 55.302 54.840 -0.056 0.000 0.930 176 L CB 0.384 42.405 42.059 -0.064 0.000 1.183 176 L HN 0.168 nan 8.230 nan 0.000 0.492 177 S N 5.138 120.825 115.700 -0.022 0.000 2.480 177 S HA 0.714 5.364 4.470 0.300 0.000 0.286 177 S C -0.465 174.168 174.600 0.055 0.000 1.180 177 S CA -0.641 57.570 58.200 0.018 0.000 1.075 177 S CB 0.225 63.449 63.200 0.040 0.000 0.996 177 S HN 0.476 nan 8.310 nan 0.000 0.487 178 I N 6.058 126.632 120.570 0.007 0.000 2.420 178 I HA 0.324 4.674 4.170 0.300 0.000 0.282 178 I C 0.613 176.729 176.117 -0.001 0.000 1.019 178 I CA -0.633 60.619 61.300 -0.080 0.000 1.130 178 I CB 1.107 38.959 38.000 -0.247 0.000 1.262 178 I HN 0.767 nan 8.210 nan 0.000 0.454 179 W N 2.799 124.041 121.300 -0.097 0.000 3.139 179 W HA 0.365 5.209 4.660 0.306 0.000 0.260 179 W C -0.055 176.439 176.519 -0.042 0.000 1.312 179 W CA -0.135 57.165 57.345 -0.075 0.000 1.606 179 W CB -0.420 28.974 29.460 -0.110 0.000 1.118 179 W HN 0.342 nan 8.180 nan 0.000 0.675 180 E N 1.113 121.135 120.200 -0.296 0.000 2.202 180 E HA 0.099 4.629 4.350 0.300 0.000 0.272 180 E C 1.261 177.771 176.600 -0.150 0.000 0.951 180 E CA 0.185 56.455 56.400 -0.217 0.000 0.813 180 E CB 2.312 31.784 29.700 -0.381 0.000 1.151 180 E HN -0.067 nan 8.360 nan 0.000 0.398 181 S N 1.424 117.071 115.700 -0.087 0.000 2.383 181 S HA -0.098 4.552 4.470 0.300 0.000 0.227 181 S C 1.780 176.299 174.600 -0.134 0.000 1.026 181 S CA 1.197 59.353 58.200 -0.073 0.000 0.981 181 S CB -0.258 62.937 63.200 -0.009 0.000 0.818 181 S HN 0.596 nan 8.310 nan 0.000 0.472 182 G N 1.161 109.844 108.800 -0.195 0.000 2.408 182 G HA2 0.129 4.270 3.960 0.300 0.000 0.217 182 G HA3 0.129 4.270 3.960 0.300 0.000 0.217 182 G C 1.596 176.337 174.900 -0.265 0.000 1.150 182 G CA 0.672 45.606 45.100 -0.277 0.000 0.776 182 G HN 0.807 nan 8.290 nan 0.000 0.542 183 A N 0.131 122.798 122.820 -0.256 0.000 2.072 183 A HA 0.307 4.807 4.320 0.300 0.000 0.216 183 A C 2.276 179.755 177.584 -0.174 0.000 1.156 183 A CA 0.498 52.396 52.037 -0.232 0.000 0.701 183 A CB -0.145 18.666 19.000 -0.316 0.000 0.816 183 A HN 0.362 nan 8.150 nan 0.000 0.458 184 I N -0.228 120.245 120.570 -0.161 0.000 2.286 184 I HA -0.184 4.166 4.170 0.300 0.000 0.245 184 I C 2.256 178.313 176.117 -0.100 0.000 1.104 184 I CA 0.713 61.944 61.300 -0.114 0.000 1.397 184 I CB -0.223 37.718 38.000 -0.099 0.000 1.072 184 I HN 0.276 nan 8.210 nan 0.000 0.417 185 L N 0.248 121.390 121.223 -0.134 0.000 1.976 185 L HA -0.236 4.284 4.340 0.300 0.000 0.209 185 L C 2.620 179.356 176.870 -0.224 0.000 1.071 185 L CA 1.614 56.361 54.840 -0.156 0.000 0.746 185 L CB -0.833 41.138 42.059 -0.147 0.000 0.890 185 L HN 0.276 nan 8.230 nan 0.000 0.432 186 L N -0.795 120.272 121.223 -0.261 0.000 2.043 186 L HA -0.321 4.199 4.340 0.300 0.000 0.212 186 L C 2.807 179.500 176.870 -0.295 0.000 1.075 186 L CA 1.567 56.178 54.840 -0.382 0.000 0.752 186 L CB -0.928 40.974 42.059 -0.262 0.000 0.891 186 L HN 0.462 nan 8.230 nan 0.000 0.432 187 H N 0.568 119.502 119.070 -0.228 0.000 2.319 187 H HA -0.176 4.559 4.556 0.299 0.000 0.299 187 H C 2.371 177.617 175.328 -0.137 0.000 1.092 187 H CA 1.803 57.759 56.048 -0.153 0.000 1.302 187 H CB 0.029 29.720 29.762 -0.118 0.000 1.373 187 H HN 0.266 nan 8.280 nan 0.000 0.497 188 L N 0.836 121.996 121.223 -0.105 0.000 2.013 188 L HA -0.199 4.321 4.340 0.300 0.000 0.212 188 L C 3.033 179.872 176.870 -0.051 0.000 1.073 188 L CA 1.610 56.382 54.840 -0.114 0.000 0.753 188 L CB -0.458 41.550 42.059 -0.085 0.000 0.890 188 L HN 0.257 nan 8.230 nan 0.000 0.432 189 V N -3.559 116.232 119.914 -0.206 0.000 2.548 189 V HA -0.181 4.119 4.120 0.300 0.000 0.249 189 V C 1.874 177.857 176.094 -0.185 0.000 1.055 189 V CA 1.837 63.990 62.300 -0.246 0.000 1.065 189 V CB -0.982 30.454 31.823 -0.645 0.000 0.681 189 V HN 0.455 nan 8.190 nan 0.000 0.462 190 N N 0.740 119.274 118.700 -0.276 0.000 2.084 190 N HA -0.164 4.756 4.740 0.300 0.000 0.190 190 N C 1.941 177.481 175.510 0.049 0.000 1.030 190 N CA 1.646 54.667 53.050 -0.050 0.000 0.849 190 N CB -0.203 38.239 38.487 -0.076 0.000 1.012 190 N HN 0.533 nan 8.380 nan 0.000 0.423 191 K N 0.421 120.781 120.400 -0.066 0.000 2.026 191 K HA -0.182 4.318 4.320 0.300 0.000 0.208 191 K C 1.979 178.687 176.600 0.180 0.000 1.048 191 K CA 1.144 57.437 56.287 0.011 0.000 0.929 191 K CB -0.344 32.112 32.500 -0.074 0.000 0.713 191 K HN 0.226 nan 8.250 nan 0.000 0.439 192 Y N 0.105 120.521 120.300 0.194 0.000 2.165 192 Y HA -0.325 4.407 4.550 0.303 0.000 0.286 192 Y C 2.296 178.286 175.900 0.150 0.000 1.155 192 Y CA 1.673 59.879 58.100 0.177 0.000 1.164 192 Y CB -0.210 38.319 38.460 0.116 0.000 0.978 192 Y HN 0.126 nan 8.280 nan 0.000 0.513 193 Y N 0.948 121.390 120.300 0.237 0.000 2.263 193 Y HA -0.141 4.595 4.550 0.311 0.000 0.292 193 Y C 2.459 178.411 175.900 0.087 0.000 1.130 193 Y CA 1.951 60.169 58.100 0.197 0.000 1.179 193 Y CB -0.480 38.159 38.460 0.298 0.000 0.998 193 Y HN 0.075 nan 8.280 nan 0.000 0.532 194 K N 0.176 120.566 120.400 -0.015 0.000 2.025 194 K HA -0.178 4.322 4.320 0.300 0.000 0.207 194 K C 1.868 178.376 176.600 -0.154 0.000 1.049 194 K CA 1.893 58.110 56.287 -0.117 0.000 0.933 194 K CB -0.075 32.423 32.500 -0.003 0.000 0.714 194 K HN 0.449 nan 8.250 nan 0.000 0.438 195 E N -0.442 119.686 120.200 -0.120 0.000 2.008 195 E HA -0.139 4.391 4.350 0.300 0.000 0.191 195 E C 2.039 178.512 176.600 -0.213 0.000 0.986 195 E CA 1.834 58.148 56.400 -0.143 0.000 0.807 195 E CB -0.184 29.447 29.700 -0.115 0.000 0.766 195 E HN 0.484 nan 8.360 nan 0.000 0.450 196 T N -2.262 112.091 114.554 -0.335 0.000 3.023 196 T HA 0.087 4.617 4.350 0.300 0.000 0.266 196 T C 1.582 176.168 174.700 -0.190 0.000 1.093 196 T CA 0.724 62.640 62.100 -0.307 0.000 1.129 196 T CB 0.055 68.622 68.868 -0.503 0.000 0.899 196 T HN 0.394 nan 8.240 nan 0.000 0.491 197 G N 1.510 110.166 108.800 -0.240 0.000 2.147 197 G HA2 -0.271 3.869 3.960 0.300 0.000 0.244 197 G HA3 -0.271 3.869 3.960 0.300 0.000 0.244 197 G C -0.161 174.701 174.900 -0.064 0.000 1.005 197 G CA 0.213 45.147 45.100 -0.276 0.000 0.713 197 G HN 0.934 nan 8.290 nan 0.000 0.515 198 N N 0.041 118.816 118.700 0.125 0.000 2.352 198 N HA 0.501 5.422 4.740 0.300 0.000 0.291 198 N C -2.790 173.056 175.510 0.561 0.000 1.040 198 N CA -2.045 51.196 53.050 0.318 0.000 0.864 198 N CB 2.451 41.078 38.487 0.234 0.000 1.440 198 N HN -0.059 nan 8.380 nan 0.000 0.483 199 P HA 0.090 nan 4.420 nan 0.000 0.220 199 P C -0.159 177.278 177.300 0.228 0.000 1.778 199 P CA -0.328 62.992 63.100 0.367 0.000 0.912 199 P CB -0.152 31.538 31.700 -0.016 0.000 1.861 200 L N 2.148 123.485 121.223 0.190 0.000 2.601 200 L HA -0.116 4.404 4.340 0.300 0.000 0.277 200 L C 0.963 177.805 176.870 -0.047 0.000 1.219 200 L CA 0.813 55.628 54.840 -0.043 0.000 0.915 200 L CB -0.620 41.233 42.059 -0.344 0.000 1.160 200 L HN 0.079 nan 8.230 nan 0.000 0.494 201 L N 4.064 125.256 121.223 -0.052 0.000 4.625 201 L HA -0.294 4.226 4.340 0.300 0.000 0.428 201 L C 0.023 176.995 176.870 0.171 0.000 1.129 201 L CA 1.941 56.769 54.840 -0.021 0.000 0.978 201 L CB -2.114 39.890 42.059 -0.092 0.000 2.043 201 L HN 0.819 nan 8.230 nan 0.000 0.847 202 W N -1.941 119.313 121.300 -0.077 0.000 4.015 202 W HA 0.686 5.518 4.660 0.286 0.000 0.390 202 W C -0.251 176.214 176.519 -0.091 0.000 1.178 202 W CA 0.022 57.327 57.345 -0.067 0.000 0.972 202 W CB 1.545 30.966 29.460 -0.064 0.000 1.819 202 W HN -0.183 nan 8.180 nan 0.000 0.630 203 S N 0.297 115.658 115.700 -0.566 0.000 2.547 203 S HA 0.149 4.799 4.470 0.300 0.000 0.270 203 S C -0.734 173.395 174.600 -0.784 0.000 1.150 203 S CA -0.317 57.548 58.200 -0.558 0.000 0.850 203 S CB 1.303 64.213 63.200 -0.483 0.000 1.118 203 S HN 0.459 nan 8.310 nan 0.000 0.461 204 D N 1.172 121.266 120.400 -0.511 0.000 2.402 204 D HA 0.211 5.031 4.640 0.300 0.000 0.216 204 D C -0.226 175.919 176.300 -0.258 0.000 1.128 204 D CA -0.098 53.620 54.000 -0.469 0.000 0.833 204 D CB -0.004 40.637 40.800 -0.265 0.000 0.971 204 D HN 0.384 nan 8.370 nan 0.000 0.503 205 D N 0.315 120.550 120.400 -0.274 0.000 2.303 205 D HA 0.125 4.945 4.640 0.300 0.000 0.236 205 D C 1.112 177.287 176.300 -0.209 0.000 1.068 205 D CA -0.736 53.157 54.000 -0.178 0.000 0.830 205 D CB 1.512 42.230 40.800 -0.136 0.000 1.109 205 D HN -0.141 nan 8.370 nan 0.000 0.496 206 L N 4.832 125.971 121.223 -0.140 0.000 2.043 206 L HA -0.119 4.401 4.340 0.300 0.000 0.212 206 L C 1.958 178.757 176.870 -0.119 0.000 1.075 206 L CA 2.563 57.332 54.840 -0.120 0.000 0.752 206 L CB -0.749 41.275 42.059 -0.059 0.000 0.891 206 L HN 0.602 nan 8.230 nan 0.000 0.432 207 A N -1.147 121.617 122.820 -0.095 0.000 1.908 207 A HA -0.235 4.265 4.320 0.300 0.000 0.218 207 A C 2.051 179.581 177.584 -0.089 0.000 1.181 207 A CA 1.968 53.961 52.037 -0.074 0.000 0.627 207 A CB -0.815 18.152 19.000 -0.054 0.000 0.818 207 A HN 0.536 nan 8.150 nan 0.000 0.445 208 D N -0.640 119.681 120.400 -0.132 0.000 2.149 208 D HA -0.093 4.727 4.640 0.300 0.000 0.201 208 D C 2.252 178.429 176.300 -0.204 0.000 0.972 208 D CA 1.127 55.044 54.000 -0.139 0.000 0.835 208 D CB -0.320 40.380 40.800 -0.167 0.000 0.966 208 D HN 0.608 nan 8.370 nan 0.000 0.476 209 Q N 0.040 119.622 119.800 -0.364 0.000 2.124 209 Q HA -0.073 4.447 4.340 0.300 0.000 0.202 209 Q C 2.177 178.106 176.000 -0.118 0.000 0.977 209 Q CA 1.135 56.620 55.803 -0.531 0.000 0.850 209 Q CB 0.009 28.325 28.738 -0.702 0.000 0.901 209 Q HN 0.118 nan 8.270 nan 0.000 0.429 210 S N 0.631 116.296 115.700 -0.058 0.000 2.383 210 S HA -0.128 4.522 4.470 0.300 0.000 0.227 210 S C 1.857 176.485 174.600 0.046 0.000 1.026 210 S CA 0.841 59.053 58.200 0.021 0.000 0.981 210 S CB -0.051 63.142 63.200 -0.012 0.000 0.818 210 S HN 0.320 nan 8.310 nan 0.000 0.472 211 Q N 0.846 120.667 119.800 0.036 0.000 2.079 211 Q HA 0.083 4.603 4.340 0.300 0.000 0.200 211 Q C 2.226 178.363 176.000 0.230 0.000 0.974 211 Q CA 0.891 56.745 55.803 0.085 0.000 0.840 211 Q CB -0.496 28.305 28.738 0.105 0.000 0.898 211 Q HN 0.538 nan 8.270 nan 0.000 0.430 212 I N 1.141 121.849 120.570 0.230 0.000 2.142 212 I HA -0.316 4.034 4.170 0.300 0.000 0.240 212 I C 1.768 178.129 176.117 0.406 0.000 1.078 212 I CA 1.256 62.774 61.300 0.363 0.000 1.343 212 I CB -0.423 37.781 38.000 0.339 0.000 1.046 212 I HN 0.284 nan 8.210 nan 0.000 0.405 213 N N 0.649 119.568 118.700 0.366 0.000 2.289 213 N HA -0.143 4.777 4.740 0.300 0.000 0.184 213 N C 1.905 177.663 175.510 0.413 0.000 1.016 213 N CA 0.879 54.171 53.050 0.403 0.000 0.872 213 N CB -0.109 38.638 38.487 0.434 0.000 0.973 213 N HN 0.359 nan 8.380 nan 0.000 0.433 214 A N 0.870 123.828 122.820 0.230 0.000 1.858 214 A HA -0.151 4.349 4.320 0.300 0.000 0.216 214 A C 1.721 179.382 177.584 0.128 0.000 1.190 214 A CA 1.143 53.216 52.037 0.060 0.000 0.617 214 A CB -1.065 17.813 19.000 -0.204 0.000 0.827 214 A HN 0.431 nan 8.150 nan 0.000 0.443 215 W N -0.768 120.701 121.300 0.281 0.000 2.363 215 W HA -0.057 4.656 4.660 0.088 0.000 0.296 215 W C 2.026 178.758 176.519 0.355 0.000 1.212 215 W CA 0.738 58.320 57.345 0.395 0.000 1.260 215 W CB -0.373 29.325 29.460 0.396 0.000 1.131 215 W HN 0.364 nan 8.180 nan 0.000 0.530 216 L N -0.681 120.820 121.223 0.464 0.000 2.012 216 L HA -0.171 4.349 4.340 0.300 0.000 0.210 216 L C 2.025 178.925 176.870 0.051 0.000 1.073 216 L CA 1.905 56.853 54.840 0.181 0.000 0.748 216 L CB -1.113 40.994 42.059 0.081 0.000 0.891 216 L HN -0.048 nan 8.230 nan 0.000 0.431 217 F N -1.961 118.071 119.950 0.137 0.000 2.259 217 F HA -0.186 4.512 4.527 0.285 0.000 0.298 217 F C 2.188 178.067 175.800 0.132 0.000 1.088 217 F CA 1.270 59.321 58.000 0.085 0.000 1.358 217 F CB -0.467 38.572 39.000 0.066 0.000 1.040 217 F HN 0.163 nan 8.300 nan 0.000 0.505 218 F N 1.857 121.933 119.950 0.211 0.000 2.075 218 F HA -0.262 4.434 4.527 0.281 0.000 0.297 218 F C 2.625 178.487 175.800 0.104 0.000 1.113 218 F CA 2.033 60.128 58.000 0.158 0.000 1.218 218 F CB -1.069 38.054 39.000 0.204 0.000 0.984 218 F HN 0.109 nan 8.300 nan 0.000 0.472 219 Q N 0.507 120.230 119.800 -0.129 0.000 2.050 219 Q HA -0.159 4.361 4.340 0.300 0.000 0.202 219 Q C 1.920 177.674 176.000 -0.409 0.000 0.980 219 Q CA 3.052 58.519 55.803 -0.560 0.000 0.840 219 Q CB -1.733 26.269 28.738 -1.226 0.000 0.898 219 Q HN 0.471 nan 8.270 nan 0.000 0.424 220 T N -2.938 111.449 114.554 -0.279 0.000 2.995 220 T HA 0.069 4.599 4.350 0.300 0.000 0.269 220 T C 1.649 176.240 174.700 -0.181 0.000 1.091 220 T CA 1.092 63.042 62.100 -0.250 0.000 1.128 220 T CB -0.280 68.460 68.868 -0.215 0.000 0.891 220 T HN 0.260 nan 8.240 nan 0.000 0.492 221 S N -0.120 115.530 115.700 -0.084 0.000 2.512 221 S HA 0.437 5.088 4.470 0.300 0.000 0.216 221 S C 1.818 176.398 174.600 -0.032 0.000 1.006 221 S CA 0.067 58.259 58.200 -0.014 0.000 0.915 221 S CB 0.577 63.850 63.200 0.122 0.000 0.824 221 S HN 0.712 nan 8.310 nan 0.000 0.497 222 G N -0.543 108.193 108.800 -0.106 0.000 2.797 222 G HA2 0.118 4.258 3.960 0.300 0.000 0.209 222 G HA3 0.118 4.258 3.960 0.300 0.000 0.209 222 G C 0.805 175.566 174.900 -0.231 0.000 1.080 222 G CA -0.124 44.917 45.100 -0.098 0.000 0.897 222 G HN 0.461 nan 8.290 nan 0.000 0.641 223 H N 0.620 119.384 119.070 -0.510 0.000 2.334 223 H HA 0.248 4.993 4.556 0.316 0.000 0.315 223 H C 2.747 177.754 175.328 -0.534 0.000 1.056 223 H CA 1.028 56.763 56.048 -0.522 0.000 1.418 223 H CB 0.293 29.689 29.762 -0.610 0.000 1.464 223 H HN 0.193 nan 8.280 nan 0.000 0.587 224 A N 2.126 124.452 122.820 -0.823 0.000 1.908 224 A HA -0.080 4.420 4.320 0.300 0.000 0.218 224 A C -0.183 176.901 177.584 -0.835 0.000 1.181 224 A CA 1.533 52.730 52.037 -1.401 0.000 0.627 224 A CB -1.424 16.553 19.000 -1.705 0.000 0.818 224 A HN 0.494 nan 8.150 nan 0.000 0.445 225 P HA -0.136 nan 4.420 nan 0.000 0.219 225 P C 1.441 178.625 177.300 -0.194 0.000 1.150 225 P CA 1.037 63.974 63.100 -0.272 0.000 0.814 225 P CB -0.177 31.420 31.700 -0.171 0.000 0.787 226 M N -0.435 119.064 119.600 -0.169 0.000 2.098 226 M HA -0.030 4.630 4.480 0.300 0.000 0.262 226 M C 2.524 178.806 176.300 -0.031 0.000 1.072 226 M CA 1.120 56.406 55.300 -0.023 0.000 1.133 226 M CB -1.676 30.949 32.600 0.043 0.000 1.344 226 M HN -0.107 nan 8.290 nan 0.000 0.414 227 I N 0.207 120.714 120.570 -0.106 0.000 2.185 227 I HA -0.283 4.067 4.170 0.300 0.000 0.246 227 I C 2.461 178.638 176.117 0.099 0.000 1.088 227 I CA 1.582 62.898 61.300 0.027 0.000 1.347 227 I CB -1.010 37.002 38.000 0.019 0.000 1.041 227 I HN 0.383 nan 8.210 nan 0.000 0.415 228 G N -0.076 108.727 108.800 0.004 0.000 2.442 228 G HA2 -0.234 3.906 3.960 0.300 0.000 0.219 228 G HA3 -0.234 3.906 3.960 0.300 0.000 0.219 228 G C 1.547 176.483 174.900 0.060 0.000 1.141 228 G CA 0.476 45.616 45.100 0.066 0.000 0.763 228 G HN 0.312 nan 8.290 nan 0.000 0.554 229 Q N 0.589 120.333 119.800 -0.094 0.000 2.123 229 Q HA 0.154 4.674 4.340 0.300 0.000 0.199 229 Q C 2.865 178.918 176.000 0.088 0.000 0.966 229 Q CA 1.252 56.917 55.803 -0.230 0.000 0.845 229 Q CB -0.927 27.049 28.738 -1.271 0.000 0.907 229 Q HN 0.434 nan 8.270 nan 0.000 0.439 230 A N 0.964 123.879 122.820 0.158 0.000 1.902 230 A HA -0.108 4.393 4.320 0.300 0.000 0.217 230 A C 2.262 180.021 177.584 0.293 0.000 1.181 230 A CA 1.049 53.266 52.037 0.300 0.000 0.623 230 A CB -0.742 18.425 19.000 0.279 0.000 0.818 230 A HN 0.307 nan 8.150 nan 0.000 0.443 231 L N -1.580 119.837 121.223 0.323 0.000 2.083 231 L HA -0.209 4.311 4.340 0.300 0.000 0.209 231 L C 2.638 179.790 176.870 0.470 0.000 1.083 231 L CA 1.759 56.868 54.840 0.449 0.000 0.752 231 L CB -0.586 41.750 42.059 0.461 0.000 0.899 231 L HN 0.627 nan 8.230 nan 0.000 0.433 232 H N -0.319 118.935 119.070 0.307 0.000 2.299 232 H HA -0.153 4.583 4.556 0.300 0.000 0.302 232 H C 1.958 177.299 175.328 0.022 0.000 1.078 232 H CA 1.859 58.048 56.048 0.235 0.000 1.323 232 H CB -0.166 29.578 29.762 -0.029 0.000 1.381 232 H HN 0.159 nan 8.280 nan 0.000 0.498 233 F N -0.333 119.642 119.950 0.042 0.000 2.325 233 F HA 0.024 4.730 4.527 0.299 0.000 0.299 233 F C 2.559 178.281 175.800 -0.130 0.000 1.090 233 F CA 1.005 58.966 58.000 -0.065 0.000 1.392 233 F CB 0.006 39.016 39.000 0.017 0.000 1.053 233 F HN 0.102 nan 8.300 nan 0.000 0.521 234 R N -1.310 119.178 120.500 -0.019 0.000 2.240 234 R HA -0.016 4.504 4.340 0.300 0.000 0.203 234 R C 0.582 176.449 176.300 -0.723 0.000 1.011 234 R CA 1.526 57.418 56.100 -0.347 0.000 1.007 234 R CB -0.254 29.803 30.300 -0.405 0.000 0.911 234 R HN 0.341 nan 8.270 nan 0.000 0.468 235 Y N -3.370 116.710 120.300 -0.366 0.000 2.524 235 Y HA 0.247 4.976 4.550 0.299 0.000 0.276 235 Y C 0.606 175.971 175.900 -0.891 0.000 1.155 235 Y CA -0.339 57.311 58.100 -0.750 0.000 1.165 235 Y CB 0.566 38.279 38.460 -1.244 0.000 1.306 235 Y HN -0.077 nan 8.280 nan 0.000 0.522 236 F N -1.882 118.035 119.950 -0.055 0.000 2.746 236 F HA 0.224 4.930 4.527 0.299 0.000 0.313 236 F C 0.945 176.551 175.800 -0.323 0.000 1.095 236 F CA -0.329 57.585 58.000 -0.143 0.000 1.224 236 F CB 0.010 38.987 39.000 -0.039 0.000 1.060 236 F HN -0.042 nan 8.300 nan 0.000 0.584 237 H N 2.013 120.733 119.070 -0.583 0.000 2.848 237 H HA 0.002 4.738 4.556 0.300 0.000 0.341 237 H C 1.455 176.687 175.328 -0.161 0.000 1.060 237 H CA 0.621 56.362 56.048 -0.511 0.000 1.444 237 H CB 1.448 30.770 29.762 -0.733 0.000 1.446 237 H HN 0.252 nan 8.280 nan 0.000 0.583 238 S N 2.736 118.177 115.700 -0.432 0.000 2.504 238 S HA -0.202 4.449 4.470 0.300 0.000 0.257 238 S C 0.584 175.191 174.600 0.012 0.000 0.986 238 S CA 1.225 59.313 58.200 -0.187 0.000 0.965 238 S CB -0.315 62.738 63.200 -0.245 0.000 0.744 238 S HN 0.782 nan 8.310 nan 0.000 0.523 239 Q N -1.510 118.411 119.800 0.201 0.000 2.594 239 Q HA 0.431 4.951 4.340 0.300 0.000 0.278 239 Q C -1.997 174.128 176.000 0.209 0.000 0.961 239 Q CA -1.257 54.657 55.803 0.186 0.000 0.844 239 Q CB 0.835 29.678 28.738 0.175 0.000 1.475 239 Q HN -0.148 nan 8.270 nan 0.000 0.389 240 K N 2.510 122.974 120.400 0.106 0.000 2.312 240 K HA 0.432 4.932 4.320 0.300 0.000 0.287 240 K C -0.525 176.119 176.600 0.073 0.000 1.062 240 K CA -0.099 56.232 56.287 0.075 0.000 0.934 240 K CB 0.451 32.965 32.500 0.025 0.000 1.027 240 K HN 0.595 nan 8.250 nan 0.000 0.478 241 I N 2.917 123.539 120.570 0.086 0.000 2.621 241 I HA 0.096 4.447 4.170 0.300 0.000 0.276 241 I C 1.323 177.435 176.117 -0.007 0.000 1.118 241 I CA -0.381 60.941 61.300 0.036 0.000 1.159 241 I CB 1.238 39.252 38.000 0.023 0.000 1.357 241 I HN 0.583 nan 8.210 nan 0.000 0.513 242 A N 3.446 126.258 122.820 -0.012 0.000 1.958 242 A HA -0.254 4.246 4.320 0.300 0.000 0.221 242 A C 2.458 180.008 177.584 -0.057 0.000 1.178 242 A CA 2.627 54.648 52.037 -0.027 0.000 0.642 242 A CB -0.540 18.446 19.000 -0.023 0.000 0.816 242 A HN 0.715 nan 8.150 nan 0.000 0.453 243 S N 0.195 115.849 115.700 -0.077 0.000 2.383 243 S HA -0.033 4.617 4.470 0.300 0.000 0.229 243 S C 2.085 176.574 174.600 -0.185 0.000 1.030 243 S CA 1.539 59.672 58.200 -0.111 0.000 1.002 243 S CB -0.817 62.321 63.200 -0.103 0.000 0.829 243 S HN 0.991 nan 8.310 nan 0.000 0.467 244 A N 1.899 124.565 122.820 -0.257 0.000 1.841 244 A HA 0.081 4.581 4.320 0.300 0.000 0.214 244 A C 2.474 179.927 177.584 -0.217 0.000 1.195 244 A CA 1.610 53.372 52.037 -0.459 0.000 0.611 244 A CB -1.300 17.075 19.000 -1.042 0.000 0.835 244 A HN 0.431 nan 8.150 nan 0.000 0.443 245 V N 0.261 120.143 119.914 -0.053 0.000 2.252 245 V HA -0.343 3.957 4.120 0.300 0.000 0.249 245 V C 2.566 178.686 176.094 0.045 0.000 1.056 245 V CA 2.554 64.907 62.300 0.089 0.000 1.022 245 V CB -0.866 30.988 31.823 0.052 0.000 0.641 245 V HN 0.754 nan 8.190 nan 0.000 0.445 246 E N 0.371 120.556 120.200 -0.025 0.000 2.085 246 E HA -0.288 4.242 4.350 0.300 0.000 0.194 246 E C 2.466 179.031 176.600 -0.059 0.000 0.994 246 E CA 1.735 58.118 56.400 -0.028 0.000 0.801 246 E CB -0.114 29.559 29.700 -0.044 0.000 0.743 246 E HN 0.720 nan 8.360 nan 0.000 0.453 247 R N -0.493 119.906 120.500 -0.169 0.000 2.073 247 R HA -0.180 4.340 4.340 0.300 0.000 0.234 247 R C 1.952 178.100 176.300 -0.254 0.000 1.134 247 R CA 1.867 57.804 56.100 -0.272 0.000 0.952 247 R CB -0.987 29.033 30.300 -0.468 0.000 0.850 247 R HN 0.255 nan 8.270 nan 0.000 0.433 248 Y N 1.688 121.981 120.300 -0.012 0.000 2.497 248 Y HA -0.044 4.685 4.550 0.298 0.000 0.292 248 Y C 2.166 178.113 175.900 0.078 0.000 1.137 248 Y CA 1.425 59.548 58.100 0.039 0.000 1.285 248 Y CB 0.208 38.711 38.460 0.071 0.000 0.991 248 Y HN 0.217 nan 8.280 nan 0.000 0.556 249 T N -1.827 112.840 114.554 0.187 0.000 3.054 249 T HA -0.067 4.463 4.350 0.300 0.000 0.259 249 T C 0.988 175.786 174.700 0.163 0.000 1.092 249 T CA 0.922 63.131 62.100 0.181 0.000 1.121 249 T CB -0.068 68.885 68.868 0.142 0.000 0.912 249 T HN 0.205 nan 8.240 nan 0.000 0.489 250 D N 1.184 121.648 120.400 0.106 0.000 2.103 250 D HA -0.038 4.782 4.640 0.300 0.000 0.199 250 D C 2.340 178.719 176.300 0.131 0.000 0.978 250 D CA 0.718 54.776 54.000 0.098 0.000 0.829 250 D CB 0.039 40.858 40.800 0.032 0.000 0.981 250 D HN 0.128 nan 8.370 nan 0.000 0.464 251 E N 0.203 120.469 120.200 0.110 0.000 2.051 251 E HA -0.128 4.402 4.350 0.300 0.000 0.192 251 E C 2.451 179.153 176.600 0.170 0.000 0.991 251 E CA 0.955 57.432 56.400 0.128 0.000 0.799 251 E CB -0.547 29.221 29.700 0.113 0.000 0.748 251 E HN 0.356 nan 8.360 nan 0.000 0.449 252 V N -0.464 119.567 119.914 0.196 0.000 2.407 252 V HA -0.203 4.097 4.120 0.300 0.000 0.248 252 V C 2.242 178.561 176.094 0.375 0.000 1.055 252 V CA 1.682 64.117 62.300 0.224 0.000 1.049 252 V CB -0.625 31.357 31.823 0.264 0.000 0.662 252 V HN 0.061 nan 8.190 nan 0.000 0.455 253 R N 0.096 120.829 120.500 0.388 0.000 2.115 253 R HA -0.072 4.448 4.340 0.300 0.000 0.230 253 R C 2.680 179.222 176.300 0.403 0.000 1.111 253 R CA 1.697 58.098 56.100 0.502 0.000 0.976 253 R CB -0.437 30.109 30.300 0.409 0.000 0.870 253 R HN 0.597 nan 8.270 nan 0.000 0.445 254 R N 0.730 121.393 120.500 0.273 0.000 2.073 254 R HA -0.073 4.447 4.340 0.300 0.000 0.229 254 R C 2.004 178.432 176.300 0.212 0.000 1.120 254 R CA 1.129 57.361 56.100 0.219 0.000 0.967 254 R CB -0.147 30.252 30.300 0.165 0.000 0.862 254 R HN 0.046 nan 8.270 nan 0.000 0.436 255 V N 0.508 120.552 119.914 0.217 0.000 2.295 255 V HA -0.252 4.048 4.120 0.300 0.000 0.246 255 V C 1.828 178.007 176.094 0.142 0.000 1.049 255 V CA 1.754 64.215 62.300 0.268 0.000 1.024 255 V CB -0.584 31.315 31.823 0.128 0.000 0.648 255 V HN 0.381 nan 8.190 nan 0.000 0.447 256 Y N 0.686 120.988 120.300 0.004 0.000 2.403 256 Y HA -0.148 4.582 4.550 0.300 0.000 0.291 256 Y C 2.360 177.895 175.900 -0.608 0.000 1.143 256 Y CA 1.018 58.864 58.100 -0.424 0.000 1.257 256 Y CB -0.412 37.533 38.460 -0.857 0.000 0.984 256 Y HN 0.344 nan 8.280 nan 0.000 0.550 257 G N -1.153 107.602 108.800 -0.074 0.000 2.403 257 G HA2 -0.167 3.973 3.960 0.300 0.000 0.216 257 G HA3 -0.167 3.973 3.960 0.300 0.000 0.216 257 G C 1.641 176.587 174.900 0.077 0.000 1.154 257 G CA 0.937 46.096 45.100 0.098 0.000 0.784 257 G HN 0.252 nan 8.290 nan 0.000 0.538 258 V N 0.432 120.410 119.914 0.106 0.000 2.515 258 V HA -0.115 4.185 4.120 0.300 0.000 0.250 258 V C 2.797 178.960 176.094 0.116 0.000 1.058 258 V CA 1.485 63.850 62.300 0.108 0.000 1.064 258 V CB 0.125 32.011 31.823 0.105 0.000 0.675 258 V HN 0.270 nan 8.190 nan 0.000 0.461 259 V N 0.059 120.008 119.914 0.058 0.000 2.591 259 V HA -0.152 4.148 4.120 0.300 0.000 0.249 259 V C 2.395 178.300 176.094 -0.316 0.000 1.053 259 V CA 2.404 64.581 62.300 -0.204 0.000 1.068 259 V CB 0.276 31.841 31.823 -0.429 0.000 0.689 259 V HN 0.666 nan 8.190 nan 0.000 0.462 260 E N 0.299 120.396 120.200 -0.171 0.000 2.028 260 E HA -0.254 4.276 4.350 0.300 0.000 0.191 260 E C 2.079 178.638 176.600 -0.069 0.000 0.988 260 E CA 2.349 58.690 56.400 -0.099 0.000 0.799 260 E CB -0.550 29.197 29.700 0.079 0.000 0.755 260 E HN 0.549 nan 8.360 nan 0.000 0.447 261 M N -0.189 119.406 119.600 -0.009 0.000 2.267 261 M HA -0.056 4.604 4.480 0.300 0.000 0.263 261 M C 1.847 178.129 176.300 -0.031 0.000 1.063 261 M CA 1.682 56.983 55.300 0.002 0.000 1.090 261 M CB -0.097 32.522 32.600 0.032 0.000 1.392 261 M HN 0.277 nan 8.290 nan 0.000 0.422 262 A N -0.514 122.274 122.820 -0.054 0.000 1.898 262 A HA -0.013 4.487 4.320 0.300 0.000 0.214 262 A C 1.977 179.453 177.584 -0.180 0.000 1.183 262 A CA 1.157 53.161 52.037 -0.056 0.000 0.622 262 A CB -0.747 18.275 19.000 0.037 0.000 0.824 262 A HN 0.507 nan 8.150 nan 0.000 0.444 263 L N -0.665 120.370 121.223 -0.314 0.000 2.217 263 L HA -0.065 4.455 4.340 0.300 0.000 0.211 263 L C 2.912 179.639 176.870 -0.238 0.000 1.107 263 L CA 0.748 55.361 54.840 -0.378 0.000 0.783 263 L CB -0.365 41.357 42.059 -0.561 0.000 0.919 263 L HN 0.403 nan 8.230 nan 0.000 0.442 264 A N -0.235 122.489 122.820 -0.161 0.000 2.015 264 A HA -0.192 4.308 4.320 0.300 0.000 0.219 264 A C 2.201 179.737 177.584 -0.080 0.000 1.163 264 A CA 1.426 53.403 52.037 -0.100 0.000 0.646 264 A CB -0.266 18.711 19.000 -0.039 0.000 0.806 264 A HN 0.427 nan 8.150 nan 0.000 0.448 265 E N -0.692 119.463 120.200 -0.075 0.000 2.076 265 E HA -0.112 4.418 4.350 0.300 0.000 0.190 265 E C 2.227 178.787 176.600 -0.066 0.000 0.979 265 E CA 0.474 56.844 56.400 -0.050 0.000 0.807 265 E CB -0.042 29.641 29.700 -0.029 0.000 0.761 265 E HN 0.344 nan 8.360 nan 0.000 0.454 266 R N 0.582 121.022 120.500 -0.101 0.000 2.096 266 R HA -0.122 4.398 4.340 0.300 0.000 0.235 266 R C 2.213 178.442 176.300 -0.119 0.000 1.127 266 R CA 1.014 57.049 56.100 -0.108 0.000 0.968 266 R CB -0.572 29.635 30.300 -0.155 0.000 0.861 266 R HN 0.145 nan 8.270 nan 0.000 0.440 267 R N 1.117 121.528 120.500 -0.149 0.000 2.073 267 R HA -0.080 4.440 4.340 0.300 0.000 0.229 267 R C 2.130 178.373 176.300 -0.095 0.000 1.120 267 R CA 1.387 57.389 56.100 -0.164 0.000 0.967 267 R CB -0.091 30.049 30.300 -0.267 0.000 0.862 267 R HN 0.269 nan 8.270 nan 0.000 0.436 268 E N -0.246 119.918 120.200 -0.060 0.000 2.110 268 E HA -0.192 4.338 4.350 0.300 0.000 0.193 268 E C 1.588 178.173 176.600 -0.024 0.000 0.988 268 E CA 1.196 57.582 56.400 -0.023 0.000 0.804 268 E CB -0.036 29.659 29.700 -0.009 0.000 0.745 268 E HN 0.496 nan 8.360 nan 0.000 0.458 269 A N 0.668 123.466 122.820 -0.037 0.000 1.968 269 A HA -0.091 4.409 4.320 0.300 0.000 0.217 269 A C 2.013 179.566 177.584 -0.051 0.000 1.169 269 A CA 0.810 52.827 52.037 -0.034 0.000 0.638 269 A CB -0.304 18.678 19.000 -0.031 0.000 0.812 269 A HN 0.355 nan 8.150 nan 0.000 0.446 270 L N -0.587 120.594 121.223 -0.070 0.000 2.131 270 L HA 0.061 4.581 4.340 0.300 0.000 0.206 270 L C 2.060 178.845 176.870 -0.141 0.000 1.087 270 L CA 1.634 56.413 54.840 -0.101 0.000 0.767 270 L CB -0.381 41.624 42.059 -0.091 0.000 0.917 270 L HN 0.071 nan 8.230 nan 0.000 0.441 271 V N -0.408 119.460 119.914 -0.075 0.000 3.041 271 V HA -0.154 4.147 4.120 0.300 0.000 0.260 271 V C 2.309 178.419 176.094 0.027 0.000 1.105 271 V CA 1.577 63.860 62.300 -0.027 0.000 1.125 271 V CB -0.201 31.633 31.823 0.017 0.000 0.730 271 V HN 0.488 nan 8.190 nan 0.000 0.479 272 M N -0.785 118.821 119.600 0.011 0.000 2.486 272 M HA 0.062 4.722 4.480 0.300 0.000 0.264 272 M C 1.833 178.124 176.300 -0.016 0.000 1.125 272 M CA 1.343 56.676 55.300 0.056 0.000 1.144 272 M CB -0.001 32.627 32.600 0.046 0.000 1.353 272 M HN 0.299 nan 8.290 nan 0.000 0.466 273 E N -0.239 119.914 120.200 -0.078 0.000 2.014 273 E HA -0.004 4.526 4.350 0.300 0.000 0.190 273 E C 0.381 176.877 176.600 -0.174 0.000 0.980 273 E CA 0.502 56.840 56.400 -0.104 0.000 0.807 273 E CB 0.117 29.755 29.700 -0.104 0.000 0.770 273 E HN 0.345 nan 8.360 nan 0.000 0.451 274 L N 0.512 121.535 121.223 -0.333 0.000 2.540 274 L HA 0.060 4.580 4.340 0.300 0.000 0.215 274 L C 0.555 177.149 176.870 -0.459 0.000 1.204 274 L CA -0.090 54.414 54.840 -0.560 0.000 0.841 274 L CB -0.067 41.266 42.059 -1.210 0.000 1.420 274 L HN 0.227 nan 8.230 nan 0.000 0.519 275 D N -0.614 119.524 120.400 -0.438 0.000 2.702 275 D HA -0.215 4.605 4.640 0.300 0.000 0.233 275 D C 1.170 177.485 176.300 0.025 0.000 1.164 275 D CA 1.012 55.047 54.000 0.059 0.000 0.638 275 D CB -0.598 40.379 40.800 0.295 0.000 1.041 275 D HN 0.711 nan 8.370 nan 0.000 0.422 276 T N -1.329 113.208 114.554 -0.029 0.000 3.007 276 T HA -0.162 4.368 4.350 0.300 0.000 0.270 276 T C 1.218 175.889 174.700 -0.047 0.000 1.107 276 T CA 1.530 63.608 62.100 -0.036 0.000 1.118 276 T CB 0.016 68.862 68.868 -0.037 0.000 0.889 276 T HN 0.306 nan 8.240 nan 0.000 0.506 277 E N 1.419 121.601 120.200 -0.030 0.000 2.505 277 E HA 0.137 4.667 4.350 0.300 0.000 0.197 277 E C 1.023 177.548 176.600 -0.126 0.000 1.111 277 E CA 0.218 56.588 56.400 -0.049 0.000 0.887 277 E CB 0.020 29.715 29.700 -0.009 0.000 0.913 277 E HN 0.470 nan 8.360 nan 0.000 0.517 278 N N -1.343 117.219 118.700 -0.230 0.000 1.938 278 N HA 0.144 5.064 4.740 0.300 0.000 0.225 278 N C 0.805 175.862 175.510 -0.756 0.000 1.400 278 N CA 0.618 53.339 53.050 -0.548 0.000 0.772 278 N CB 0.613 38.625 38.487 -0.791 0.000 1.124 278 N HN 0.141 nan 8.380 nan 0.000 0.513 279 A N 1.337 123.969 122.820 -0.313 0.000 1.908 279 A HA -0.026 4.474 4.320 0.300 0.000 0.218 279 A C 2.353 179.890 177.584 -0.079 0.000 1.181 279 A CA 2.157 54.135 52.037 -0.098 0.000 0.627 279 A CB -0.580 18.412 19.000 -0.014 0.000 0.818 279 A HN 0.257 nan 8.150 nan 0.000 0.445 280 A N -0.128 122.629 122.820 -0.104 0.000 1.892 280 A HA 0.052 4.552 4.320 0.300 0.000 0.218 280 A C 2.548 180.099 177.584 -0.055 0.000 1.188 280 A CA 2.617 54.616 52.037 -0.062 0.000 0.631 280 A CB -1.173 17.788 19.000 -0.064 0.000 0.822 280 A HN 1.135 nan 8.150 nan 0.000 0.447 281 A N -1.251 121.495 122.820 -0.122 0.000 1.845 281 A HA -0.121 4.379 4.320 0.300 0.000 0.215 281 A C 2.091 179.707 177.584 0.054 0.000 1.195 281 A CA 1.467 53.460 52.037 -0.074 0.000 0.616 281 A CB -1.128 17.782 19.000 -0.149 0.000 0.832 281 A HN 0.668 nan 8.150 nan 0.000 0.443 282 Y N 0.950 121.252 120.300 0.002 0.000 2.173 282 Y HA -0.314 4.417 4.550 0.302 0.000 0.282 282 Y C 3.165 179.069 175.900 0.006 0.000 1.192 282 Y CA 1.294 59.397 58.100 0.006 0.000 1.176 282 Y CB -0.198 38.272 38.460 0.015 0.000 0.969 282 Y HN 0.576 nan 8.280 nan 0.000 0.519 283 S N -0.400 115.397 115.700 0.162 0.000 2.404 283 S HA -0.003 4.647 4.470 0.300 0.000 0.223 283 S C 2.141 176.775 174.600 0.057 0.000 1.040 283 S CA 0.358 58.612 58.200 0.089 0.000 0.957 283 S CB -0.529 62.708 63.200 0.062 0.000 0.826 283 S HN 0.335 nan 8.310 nan 0.000 0.491 284 A N 1.828 124.674 122.820 0.043 0.000 1.851 284 A HA 0.362 4.862 4.320 0.300 0.000 0.216 284 A C 2.093 179.697 177.584 0.033 0.000 1.195 284 A CA 1.919 53.971 52.037 0.026 0.000 0.622 284 A CB -1.431 17.575 19.000 0.011 0.000 0.831 284 A HN 1.654 nan 8.150 nan 0.000 0.444 285 G N -3.390 105.438 108.800 0.048 0.000 2.273 285 G HA2 -0.178 3.962 3.960 0.300 0.000 0.162 285 G HA3 -0.178 3.962 3.960 0.300 0.000 0.162 285 G C 1.160 176.085 174.900 0.041 0.000 1.006 285 G CA 1.033 46.160 45.100 0.046 0.000 0.704 285 G HN 1.314 nan 8.290 nan 0.000 0.487 286 T N -0.700 113.876 114.554 0.036 0.000 2.746 286 T HA 0.133 4.663 4.350 0.300 0.000 0.267 286 T C 1.118 175.843 174.700 0.041 0.000 1.039 286 T CA 2.328 64.443 62.100 0.025 0.000 1.142 286 T CB -0.137 68.735 68.868 0.006 0.000 0.866 286 T HN 0.475 nan 8.240 nan 0.000 0.444 287 T N 2.621 117.226 114.554 0.084 0.000 2.829 287 T HA 0.484 5.015 4.350 0.300 0.000 0.280 287 T C -2.116 172.676 174.700 0.153 0.000 0.999 287 T CA -1.312 60.866 62.100 0.129 0.000 0.983 287 T CB 1.849 70.832 68.868 0.192 0.000 0.968 287 T HN -0.059 nan 8.240 nan 0.000 0.446 288 P HA -0.117 nan 4.420 nan 0.000 0.220 288 P C 1.279 178.490 177.300 -0.148 0.000 1.144 288 P CA 0.948 64.023 63.100 -0.042 0.000 0.800 288 P CB 0.063 31.710 31.700 -0.088 0.000 0.772 289 M N -2.404 117.062 119.600 -0.225 0.000 2.925 289 M HA -0.308 4.352 4.480 0.300 0.000 0.187 289 M C 1.072 176.968 176.300 -0.674 0.000 0.634 289 M CA 1.686 56.511 55.300 -0.791 0.000 0.714 289 M CB -2.077 30.145 32.600 -0.629 0.000 2.568 289 M HN 0.162 nan 8.290 nan 0.000 0.281 290 S N 0.605 115.882 115.700 -0.705 0.000 2.561 290 S HA -0.074 4.576 4.470 0.300 0.000 0.225 290 S C 1.107 175.103 174.600 -1.008 0.000 0.977 290 S CA 0.882 58.206 58.200 -1.461 0.000 0.926 290 S CB -0.275 62.414 63.200 -0.851 0.000 0.769 290 S HN 0.856 nan 8.310 nan 0.000 0.533 291 Q N 1.012 120.538 119.800 -0.456 0.000 2.175 291 Q HA 0.385 4.905 4.340 0.300 0.000 0.225 291 Q C 0.159 176.149 176.000 -0.018 0.000 0.837 291 Q CA -0.313 55.379 55.803 -0.183 0.000 1.032 291 Q CB 0.159 28.851 28.738 -0.077 0.000 1.137 291 Q HN 0.309 nan 8.270 nan 0.000 0.483 292 S N 0.516 116.207 115.700 -0.015 0.000 2.585 292 S HA 0.165 4.815 4.470 0.300 0.000 0.273 292 S C 0.846 175.556 174.600 0.182 0.000 1.339 292 S CA -0.428 57.896 58.200 0.207 0.000 1.028 292 S CB 0.925 64.252 63.200 0.212 0.000 0.906 292 S HN 0.544 nan 8.310 nan 0.000 0.528 293 R N 2.023 122.590 120.500 0.111 0.000 2.152 293 R HA -0.010 4.510 4.340 0.300 0.000 0.232 293 R C 0.349 176.461 176.300 -0.313 0.000 1.117 293 R CA 1.428 57.427 56.100 -0.169 0.000 0.981 293 R CB -0.308 29.718 30.300 -0.456 0.000 0.870 293 R HN 0.615 nan 8.270 nan 0.000 0.451 294 F N -0.923 118.977 119.950 -0.084 0.000 2.916 294 F HA 0.235 4.942 4.527 0.300 0.000 0.294 294 F C 0.817 176.662 175.800 0.075 0.000 1.189 294 F CA -0.921 56.911 58.000 -0.280 0.000 1.369 294 F CB -0.148 38.573 39.000 -0.464 0.000 0.961 294 F HN -0.113 nan 8.300 nan 0.000 0.508 295 F N 1.795 121.845 119.950 0.166 0.000 2.416 295 F HA -0.041 4.672 4.527 0.310 0.000 0.296 295 F C 2.009 177.906 175.800 0.161 0.000 1.099 295 F CA 0.979 59.050 58.000 0.118 0.000 1.427 295 F CB 0.130 39.161 39.000 0.051 0.000 1.079 295 F HN 0.114 nan 8.300 nan 0.000 0.536 296 D N -1.885 118.685 120.400 0.282 0.000 2.369 296 D HA -0.067 4.753 4.640 0.300 0.000 0.211 296 D C -0.016 176.456 176.300 0.285 0.000 1.077 296 D CA -0.110 54.006 54.000 0.192 0.000 0.842 296 D CB -0.849 40.053 40.800 0.171 0.000 0.947 296 D HN 0.105 nan 8.370 nan 0.000 0.509 297 Y N 2.518 122.868 120.300 0.085 0.000 2.480 297 Y HA 0.200 4.927 4.550 0.295 0.000 0.338 297 Y C -1.627 174.201 175.900 -0.121 0.000 1.220 297 Y CA -2.083 56.045 58.100 0.048 0.000 1.430 297 Y CB 0.123 38.647 38.460 0.106 0.000 1.311 297 Y HN -0.078 nan 8.280 nan 0.000 0.575 298 P HA 0.097 nan 4.420 nan 0.000 0.271 298 P C -1.019 175.877 177.300 -0.673 0.000 1.220 298 P CA 0.072 62.711 63.100 -0.770 0.000 0.768 298 P CB 0.910 31.952 31.700 -1.097 0.000 0.848 299 V N 0.805 120.249 119.914 -0.783 0.000 2.628 299 V HA 0.664 4.964 4.120 0.300 0.000 0.306 299 V C -0.959 174.665 176.094 -0.783 0.000 1.045 299 V CA -1.064 60.884 62.300 -0.586 0.000 0.905 299 V CB 1.663 33.281 31.823 -0.342 0.000 0.997 299 V HN 0.466 nan 8.190 nan 0.000 0.436 300 W N 2.296 123.579 121.300 -0.027 0.000 2.689 300 W HA 0.695 5.500 4.660 0.242 0.000 0.340 300 W C 1.076 177.525 176.519 -0.116 0.000 1.060 300 W CA -0.837 56.506 57.345 -0.002 0.000 1.218 300 W CB 1.948 31.434 29.460 0.043 0.000 1.410 300 W HN 0.517 nan 8.180 nan 0.000 0.528 301 L N 1.421 122.687 121.223 0.072 0.000 1.990 301 L HA -0.145 4.375 4.340 0.300 0.000 0.213 301 L C 0.452 177.323 176.870 0.001 0.000 1.072 301 L CA 1.161 55.853 54.840 -0.246 0.000 0.755 301 L CB -0.667 41.003 42.059 -0.647 0.000 0.889 301 L HN 0.182 nan 8.230 nan 0.000 0.432 302 V N -1.142 118.845 119.914 0.121 0.000 2.588 302 V HA 0.534 4.834 4.120 0.300 0.000 0.304 302 V C 0.674 176.839 176.094 0.119 0.000 1.042 302 V CA -0.147 62.244 62.300 0.151 0.000 0.877 302 V CB 1.215 33.156 31.823 0.197 0.000 0.996 302 V HN 0.448 nan 8.190 nan 0.000 0.425 303 G N 3.475 112.328 108.800 0.089 0.000 2.166 303 G HA2 -0.264 3.877 3.960 0.300 0.000 0.260 303 G HA3 -0.264 3.877 3.960 0.300 0.000 0.260 303 G C 0.101 175.053 174.900 0.087 0.000 0.986 303 G CA 0.498 45.634 45.100 0.060 0.000 0.683 303 G HN 1.156 nan 8.290 nan 0.000 0.527 304 D N -1.401 119.088 120.400 0.148 0.000 2.772 304 D HA -0.154 4.666 4.640 0.300 0.000 0.233 304 D C 0.535 176.985 176.300 0.250 0.000 1.143 304 D CA 1.888 56.015 54.000 0.212 0.000 0.700 304 D CB -1.096 39.776 40.800 0.120 0.000 1.076 304 D HN 1.249 nan 8.370 nan 0.000 0.430 305 K N -1.476 119.025 120.400 0.168 0.000 2.551 305 K HA 0.594 5.094 4.320 0.300 0.000 0.269 305 K C -1.116 175.199 176.600 -0.474 0.000 0.949 305 K CA -1.347 54.873 56.287 -0.111 0.000 0.849 305 K CB 1.575 34.033 32.500 -0.070 0.000 1.411 305 K HN -0.022 nan 8.250 nan 0.000 0.432 306 L N 2.396 123.068 121.223 -0.919 0.000 2.462 306 L HA 0.263 4.783 4.340 0.300 0.000 0.272 306 L C -0.629 175.997 176.870 -0.407 0.000 1.166 306 L CA 1.286 55.500 54.840 -1.043 0.000 0.880 306 L CB 0.480 41.879 42.059 -1.100 0.000 1.142 306 L HN 0.914 nan 8.230 nan 0.000 0.473 307 T N 2.045 116.470 114.554 -0.215 0.000 2.858 307 T HA 0.422 4.952 4.350 0.300 0.000 0.285 307 T C 1.368 176.084 174.700 0.027 0.000 1.052 307 T CA -0.199 61.889 62.100 -0.019 0.000 1.009 307 T CB 0.762 69.692 68.868 0.102 0.000 1.241 307 T HN 0.543 nan 8.240 nan 0.000 0.542 308 I N -1.028 119.600 120.570 0.096 0.000 3.001 308 I HA 0.208 4.558 4.170 0.300 0.000 0.268 308 I C 2.386 178.599 176.117 0.159 0.000 1.267 308 I CA 0.595 61.941 61.300 0.077 0.000 1.472 308 I CB -0.809 37.210 38.000 0.033 0.000 1.089 308 I HN 0.648 nan 8.210 nan 0.000 0.468 309 A N 1.803 124.772 122.820 0.247 0.000 1.897 309 A HA -0.145 4.356 4.320 0.300 0.000 0.215 309 A C 2.024 179.898 177.584 0.483 0.000 1.181 309 A CA 1.723 53.986 52.037 0.376 0.000 0.620 309 A CB -0.470 18.776 19.000 0.411 0.000 0.821 309 A HN 0.450 nan 8.150 nan 0.000 0.443 310 D N 0.174 120.808 120.400 0.390 0.000 2.091 310 D HA -0.075 4.745 4.640 0.300 0.000 0.199 310 D C 2.022 178.479 176.300 0.261 0.000 0.980 310 D CA 1.162 55.468 54.000 0.510 0.000 0.831 310 D CB -0.320 40.784 40.800 0.508 0.000 0.987 310 D HN 0.400 nan 8.370 nan 0.000 0.460 311 L N 1.339 122.624 121.223 0.104 0.000 2.079 311 L HA -0.186 4.334 4.340 0.300 0.000 0.210 311 L C 2.709 179.627 176.870 0.080 0.000 1.081 311 L CA 0.986 55.838 54.840 0.020 0.000 0.752 311 L CB -0.510 41.531 42.059 -0.030 0.000 0.896 311 L HN -0.031 nan 8.230 nan 0.000 0.433 312 A N 0.107 122.997 122.820 0.117 0.000 1.958 312 A HA -0.251 4.250 4.320 0.300 0.000 0.221 312 A C 1.995 179.628 177.584 0.082 0.000 1.178 312 A CA 1.914 53.980 52.037 0.048 0.000 0.642 312 A CB -0.881 18.078 19.000 -0.069 0.000 0.816 312 A HN 0.382 nan 8.150 nan 0.000 0.453 313 F N -0.769 119.261 119.950 0.133 0.000 2.325 313 F HA -0.053 4.641 4.527 0.278 0.000 0.299 313 F C 2.304 178.183 175.800 0.131 0.000 1.090 313 F CA 0.826 58.926 58.000 0.168 0.000 1.392 313 F CB -0.584 38.502 39.000 0.143 0.000 1.053 313 F HN 0.007 nan 8.300 nan 0.000 0.521 314 V N 1.271 121.264 119.914 0.131 0.000 2.233 314 V HA -0.312 3.988 4.120 0.300 0.000 0.252 314 V C -0.165 175.972 176.094 0.073 0.000 1.063 314 V CA 2.477 64.791 62.300 0.023 0.000 1.032 314 V CB -1.666 30.124 31.823 -0.056 0.000 0.645 314 V HN 0.203 nan 8.190 nan 0.000 0.446 315 P HA -0.151 nan 4.420 nan 0.000 0.215 315 P C 1.235 178.456 177.300 -0.132 0.000 1.153 315 P CA 1.685 64.737 63.100 -0.080 0.000 0.853 315 P CB -0.144 31.454 31.700 -0.171 0.000 0.788 316 W N -0.453 120.971 121.300 0.207 0.000 2.467 316 W HA 0.015 4.852 4.660 0.296 0.000 0.275 316 W C 2.054 178.792 176.519 0.365 0.000 1.239 316 W CA 0.712 58.213 57.345 0.261 0.000 1.266 316 W CB -1.430 28.203 29.460 0.288 0.000 1.112 316 W HN 0.004 nan 8.180 nan 0.000 0.576 317 N N 0.174 119.202 118.700 0.548 0.000 2.244 317 N HA -0.151 4.769 4.740 0.300 0.000 0.183 317 N C 1.211 176.883 175.510 0.270 0.000 1.016 317 N CA 0.800 54.135 53.050 0.475 0.000 0.866 317 N CB -0.284 38.412 38.487 0.348 0.000 0.980 317 N HN 0.104 nan 8.380 nan 0.000 0.430 318 N N 0.266 119.070 118.700 0.173 0.000 2.383 318 N HA 0.037 4.957 4.740 0.300 0.000 0.192 318 N C 0.665 176.237 175.510 0.103 0.000 1.141 318 N CA 0.269 53.380 53.050 0.102 0.000 0.851 318 N CB 0.818 39.326 38.487 0.034 0.000 0.976 318 N HN 0.099 nan 8.380 nan 0.000 0.465 319 V N -0.118 119.888 119.914 0.155 0.000 3.307 319 V HA -0.043 4.257 4.120 0.300 0.000 0.244 319 V C 2.095 178.311 176.094 0.203 0.000 1.196 319 V CA 0.398 62.786 62.300 0.147 0.000 1.132 319 V CB 0.342 32.235 31.823 0.118 0.000 0.875 319 V HN 0.113 nan 8.190 nan 0.000 0.468 320 V N 0.807 120.880 119.914 0.265 0.000 3.284 320 V HA -0.206 4.094 4.120 0.300 0.000 0.273 320 V C 1.786 177.997 176.094 0.195 0.000 1.178 320 V CA 2.174 64.634 62.300 0.267 0.000 1.177 320 V CB -1.486 30.530 31.823 0.321 0.000 0.793 320 V HN 0.800 nan 8.190 nan 0.000 0.536 321 D N 0.735 121.229 120.400 0.157 0.000 2.312 321 D HA -0.161 4.659 4.640 0.300 0.000 0.211 321 D C 2.036 178.417 176.300 0.135 0.000 0.964 321 D CA 0.814 54.888 54.000 0.124 0.000 0.877 321 D CB -0.452 40.406 40.800 0.097 0.000 0.924 321 D HN 0.471 nan 8.370 nan 0.000 0.515 322 R N 0.454 121.051 120.500 0.161 0.000 2.323 322 R HA 0.170 4.690 4.340 0.300 0.000 0.198 322 R C 1.214 177.690 176.300 0.294 0.000 0.988 322 R CA 0.701 56.923 56.100 0.205 0.000 1.041 322 R CB -0.257 30.133 30.300 0.150 0.000 0.926 322 R HN 0.506 nan 8.270 nan 0.000 0.476 323 I N -4.703 116.006 120.570 0.233 0.000 3.833 323 I HA 0.462 4.812 4.170 0.300 0.000 0.328 323 I C 0.662 176.867 176.117 0.146 0.000 1.554 323 I CA -0.024 61.397 61.300 0.202 0.000 1.116 323 I CB 1.057 39.193 38.000 0.227 0.000 1.182 323 I HN 0.123 nan 8.210 nan 0.000 0.459 324 G N 1.999 110.876 108.800 0.128 0.000 2.284 324 G HA2 -0.205 3.935 3.960 0.300 0.000 0.230 324 G HA3 -0.205 3.935 3.960 0.300 0.000 0.230 324 G C 0.213 175.164 174.900 0.085 0.000 1.021 324 G CA -0.007 45.147 45.100 0.091 0.000 0.619 324 G HN 0.309 nan 8.290 nan 0.000 0.510 325 I N 2.140 122.782 120.570 0.120 0.000 2.671 325 I HA 0.068 4.418 4.170 0.300 0.000 0.285 325 I C 0.636 176.794 176.117 0.070 0.000 1.148 325 I CA 0.192 61.560 61.300 0.114 0.000 1.386 325 I CB -0.297 37.803 38.000 0.166 0.000 1.406 325 I HN 0.413 nan 8.210 nan 0.000 0.540 326 N N 6.800 125.511 118.700 0.018 0.000 2.589 326 N HA 0.275 5.195 4.740 0.300 0.000 0.232 326 N C 1.211 176.714 175.510 -0.012 0.000 1.015 326 N CA -0.515 52.535 53.050 -0.001 0.000 0.931 326 N CB 0.885 39.349 38.487 -0.038 0.000 1.150 326 N HN 0.508 nan 8.380 nan 0.000 0.512 327 I N 2.773 123.378 120.570 0.058 0.000 2.163 327 I HA -0.297 4.053 4.170 0.300 0.000 0.243 327 I C 2.522 178.683 176.117 0.073 0.000 1.085 327 I CA 1.142 62.522 61.300 0.132 0.000 1.347 327 I CB -0.206 37.916 38.000 0.203 0.000 1.044 327 I HN 0.656 nan 8.210 nan 0.000 0.408 328 K N 1.269 121.619 120.400 -0.083 0.000 2.127 328 K HA -0.220 4.280 4.320 0.300 0.000 0.208 328 K C 1.901 178.289 176.600 -0.354 0.000 1.047 328 K CA 1.598 57.521 56.287 -0.607 0.000 0.927 328 K CB -0.012 31.988 32.500 -0.832 0.000 0.716 328 K HN 0.314 nan 8.250 nan 0.000 0.450 329 I N 0.787 121.230 120.570 -0.212 0.000 2.641 329 I HA -0.195 4.155 4.170 0.300 0.000 0.232 329 I C 2.245 178.256 176.117 -0.176 0.000 1.060 329 I CA 1.019 62.215 61.300 -0.174 0.000 1.417 329 I CB -0.469 37.442 38.000 -0.149 0.000 1.227 329 I HN 0.210 nan 8.210 nan 0.000 0.434 330 E N 0.997 121.031 120.200 -0.276 0.000 2.409 330 E HA -0.139 4.391 4.350 0.300 0.000 0.198 330 E C 0.271 176.454 176.600 -0.695 0.000 1.024 330 E CA 1.140 57.234 56.400 -0.511 0.000 0.861 330 E CB -0.166 29.098 29.700 -0.727 0.000 0.788 330 E HN 0.486 nan 8.360 nan 0.000 0.521 331 F N 0.853 120.809 119.950 0.010 0.000 2.566 331 F HA 0.251 4.965 4.527 0.312 0.000 0.347 331 F C -1.783 174.064 175.800 0.077 0.000 1.515 331 F CA -2.361 55.663 58.000 0.041 0.000 1.103 331 F CB 1.463 40.477 39.000 0.023 0.000 1.385 331 F HN -0.129 nan 8.300 nan 0.000 0.560 332 P HA -0.264 nan 4.420 nan 0.000 0.217 332 P C 1.329 178.756 177.300 0.213 0.000 1.162 332 P CA 1.826 65.035 63.100 0.182 0.000 0.901 332 P CB 0.440 32.209 31.700 0.116 0.000 0.793 333 E N -0.333 119.945 120.200 0.131 0.000 2.085 333 E HA -0.111 4.420 4.350 0.300 0.000 0.194 333 E C 2.265 178.918 176.600 0.089 0.000 0.994 333 E CA 0.838 57.257 56.400 0.033 0.000 0.801 333 E CB -1.160 28.503 29.700 -0.062 0.000 0.743 333 E HN 0.116 nan 8.360 nan 0.000 0.453 334 V N 0.940 120.951 119.914 0.161 0.000 2.343 334 V HA -0.267 4.033 4.120 0.300 0.000 0.247 334 V C 2.192 178.513 176.094 0.377 0.000 1.051 334 V CA 1.805 64.287 62.300 0.305 0.000 1.036 334 V CB -0.663 31.334 31.823 0.289 0.000 0.654 334 V HN 0.242 nan 8.190 nan 0.000 0.451 335 Y N 1.303 121.710 120.300 0.178 0.000 2.081 335 Y HA -0.295 4.436 4.550 0.300 0.000 0.280 335 Y C 2.542 178.487 175.900 0.074 0.000 1.163 335 Y CA 2.066 60.233 58.100 0.113 0.000 1.135 335 Y CB -0.313 38.189 38.460 0.070 0.000 0.970 335 Y HN 0.152 nan 8.280 nan 0.000 0.498 336 K N -1.151 119.241 120.400 -0.013 0.000 2.026 336 K HA -0.258 4.242 4.320 0.300 0.000 0.208 336 K C 1.939 178.490 176.600 -0.082 0.000 1.048 336 K CA 1.713 57.898 56.287 -0.169 0.000 0.929 336 K CB -0.803 31.669 32.500 -0.046 0.000 0.713 336 K HN 0.514 nan 8.250 nan 0.000 0.439 337 W N 2.069 123.282 121.300 -0.146 0.000 2.317 337 W HA -0.240 4.600 4.660 0.301 0.000 0.318 337 W C 1.910 178.407 176.519 -0.037 0.000 1.227 337 W CA 2.276 59.544 57.345 -0.128 0.000 1.269 337 W CB -0.779 28.587 29.460 -0.156 0.000 1.155 337 W HN -0.046 nan 8.180 nan 0.000 0.484 338 T N 1.198 115.702 114.554 -0.083 0.000 2.777 338 T HA -0.176 4.354 4.350 0.300 0.000 0.266 338 T C 1.806 176.377 174.700 -0.215 0.000 1.040 338 T CA 1.570 63.517 62.100 -0.256 0.000 1.141 338 T CB -0.296 68.505 68.868 -0.111 0.000 0.868 338 T HN 0.015 nan 8.240 nan 0.000 0.444 339 K N 0.774 120.996 120.400 -0.297 0.000 2.032 339 K HA -0.115 4.385 4.320 0.300 0.000 0.209 339 K C 2.214 178.692 176.600 -0.203 0.000 1.048 339 K CA 1.276 57.361 56.287 -0.337 0.000 0.927 339 K CB -0.615 31.541 32.500 -0.574 0.000 0.712 339 K HN 0.459 nan 8.250 nan 0.000 0.441 340 H N 0.607 119.591 119.070 -0.143 0.000 2.319 340 H HA -0.069 4.667 4.556 0.300 0.000 0.297 340 H C 2.236 177.573 175.328 0.015 0.000 1.097 340 H CA 1.631 57.647 56.048 -0.053 0.000 1.285 340 H CB -0.099 29.635 29.762 -0.047 0.000 1.368 340 H HN 0.197 nan 8.280 nan 0.000 0.495 341 M N -0.743 118.931 119.600 0.123 0.000 2.098 341 M HA -0.126 4.534 4.480 0.300 0.000 0.262 341 M C 2.134 178.416 176.300 -0.031 0.000 1.072 341 M CA 1.045 56.371 55.300 0.043 0.000 1.133 341 M CB -0.112 32.441 32.600 -0.078 0.000 1.344 341 M HN 0.087 nan 8.290 nan 0.000 0.414 342 M N -0.290 119.265 119.600 -0.076 0.000 2.706 342 M HA -0.121 4.539 4.480 0.300 0.000 0.251 342 M C 1.717 177.977 176.300 -0.067 0.000 1.070 342 M CA 1.257 56.506 55.300 -0.084 0.000 1.073 342 M CB -1.049 31.490 32.600 -0.101 0.000 1.449 342 M HN 0.275 nan 8.290 nan 0.000 0.531 343 R N 0.014 120.489 120.500 -0.042 0.000 2.365 343 R HA 0.117 4.637 4.340 0.300 0.000 0.223 343 R C -0.029 176.263 176.300 -0.013 0.000 0.899 343 R CA -0.091 55.991 56.100 -0.030 0.000 1.059 343 R CB 0.653 30.938 30.300 -0.024 0.000 1.086 343 R HN 0.197 nan 8.270 nan 0.000 0.522 344 R N 1.682 122.176 120.500 -0.011 0.000 2.389 344 R HA 0.117 4.637 4.340 0.300 0.000 0.295 344 R C -1.659 174.624 176.300 -0.028 0.000 1.075 344 R CA -1.562 54.530 56.100 -0.014 0.000 1.005 344 R CB 0.649 30.936 30.300 -0.022 0.000 0.987 344 R HN 0.078 nan 8.270 nan 0.000 0.452 345 P HA -0.299 nan 4.420 nan 0.000 0.216 345 P C 0.917 178.202 177.300 -0.025 0.000 1.157 345 P CA 1.818 64.904 63.100 -0.023 0.000 0.880 345 P CB 0.146 31.835 31.700 -0.017 0.000 0.791 346 A N -0.143 122.659 122.820 -0.030 0.000 1.877 346 A HA -0.131 4.369 4.320 0.300 0.000 0.216 346 A C 2.554 180.122 177.584 -0.027 0.000 1.186 346 A CA 2.128 54.150 52.037 -0.024 0.000 0.620 346 A CB -1.653 17.322 19.000 -0.041 0.000 0.822 346 A HN 0.082 nan 8.150 nan 0.000 0.443 347 V N 0.381 120.268 119.914 -0.046 0.000 2.295 347 V HA -0.285 4.015 4.120 0.300 0.000 0.246 347 V C 2.401 178.448 176.094 -0.078 0.000 1.049 347 V CA 2.142 64.405 62.300 -0.062 0.000 1.024 347 V CB -0.763 31.017 31.823 -0.071 0.000 0.648 347 V HN 0.589 nan 8.190 nan 0.000 0.447 348 I N 0.010 120.538 120.570 -0.069 0.000 2.493 348 I HA -0.229 4.122 4.170 0.300 0.000 0.254 348 I C 2.508 178.585 176.117 -0.068 0.000 1.160 348 I CA 1.607 62.859 61.300 -0.080 0.000 1.445 348 I CB -0.456 37.508 38.000 -0.060 0.000 1.086 348 I HN 0.325 nan 8.210 nan 0.000 0.433 349 K N 1.907 122.285 120.400 -0.037 0.000 2.025 349 K HA -0.160 4.341 4.320 0.300 0.000 0.207 349 K C 2.292 178.895 176.600 0.005 0.000 1.049 349 K CA 1.468 57.749 56.287 -0.009 0.000 0.933 349 K CB -0.144 32.364 32.500 0.013 0.000 0.714 349 K HN 0.230 nan 8.250 nan 0.000 0.438 350 A N 1.479 124.306 122.820 0.010 0.000 1.883 350 A HA -0.167 4.333 4.320 0.300 0.000 0.217 350 A C 2.047 179.572 177.584 -0.097 0.000 1.186 350 A CA 1.434 53.496 52.037 0.042 0.000 0.624 350 A CB -0.737 18.280 19.000 0.027 0.000 0.822 350 A HN 0.299 nan 8.150 nan 0.000 0.444 351 L N -0.178 120.889 121.223 -0.260 0.000 1.933 351 L HA -0.157 4.363 4.340 0.300 0.000 0.220 351 L C 1.323 177.963 176.870 -0.383 0.000 1.078 351 L CA 1.600 56.122 54.840 -0.530 0.000 0.773 351 L CB -0.778 41.067 42.059 -0.358 0.000 0.890 351 L HN 0.343 nan 8.230 nan 0.000 0.434 352 R N 0.866 121.259 120.500 -0.179 0.000 2.507 352 R HA 0.168 4.688 4.340 0.300 0.000 0.341 352 R C 0.567 176.866 176.300 -0.002 0.000 0.960 352 R CA 0.283 56.336 56.100 -0.079 0.000 1.032 352 R CB -1.006 29.264 30.300 -0.050 0.000 0.933 352 R HN 0.392 nan 8.270 nan 0.000 0.418 353 G N 2.725 111.572 108.800 0.078 0.000 2.852 353 G HA2 -0.145 3.995 3.960 0.300 0.000 0.228 353 G HA3 -0.145 3.995 3.960 0.300 0.000 0.228 353 G C 0.009 175.007 174.900 0.162 0.000 1.227 353 G CA -0.120 45.112 45.100 0.220 0.000 0.854 353 G HN 0.529 nan 8.290 nan 0.000 0.573 354 E N 0.000 120.326 120.200 0.209 0.000 2.725 354 E HA 0.000 4.530 4.350 0.300 0.000 0.291 354 E CA 0.000 56.457 56.400 0.095 0.000 0.976 354 E CB 0.000 29.722 29.700 0.037 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440