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 1k0d_1_C DATA FIRST_RESID 100 DATA SEQUENCE SRITKFFQEQ PLEGYTLFSH RSAPNGFKVA IVLSELGFHY NTIFLDFNLG DATA SEQUENCE EHRAPEFVSV NPNARVPALI DHGMDNLSIW ESGAILLHLV NKYYKETGNP DATA SEQUENCE LLWSDDLADQ SQINAWLFFQ TSGHAPMIGQ ALHFRYFHSQ KIASAVERYT DATA SEQUENCE DEVRRVYGVV EMALAERREA LVMELXXXXX XXXXXXXXXX XQSRFFDYPV DATA SEQUENCE WLVGDKLTIA DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HMMRRPAVIK DATA SEQUENCE ALRGE 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.655 174.600 0.091 0.000 1.055 100 S CA 0.000 58.238 58.200 0.064 0.000 1.107 100 S CB 0.000 63.241 63.200 0.069 0.000 0.593 101 R N 0.873 121.432 120.500 0.099 0.000 1.396 101 R HA -0.277 4.065 4.340 0.004 0.000 0.053 101 R C 0.880 177.300 176.300 0.200 0.000 0.951 101 R CA 2.278 58.450 56.100 0.120 0.000 1.960 101 R CB -2.034 28.319 30.300 0.089 0.000 0.309 101 R HN 0.380 nan 8.270 nan 0.000 0.719 102 I N 1.217 121.926 120.570 0.232 0.000 2.315 102 I HA -0.147 4.026 4.170 0.004 0.000 0.248 102 I C 2.194 178.618 176.117 0.512 0.000 1.117 102 I CA 2.171 63.712 61.300 0.400 0.000 1.404 102 I CB -1.413 36.802 38.000 0.358 0.000 1.071 102 I HN 0.438 nan 8.210 nan 0.000 0.419 103 T N 0.697 115.433 114.554 0.304 0.000 2.833 103 T HA -0.200 4.153 4.350 0.004 0.000 0.269 103 T C 1.967 176.822 174.700 0.258 0.000 1.054 103 T CA 1.319 63.568 62.100 0.249 0.000 1.135 103 T CB -0.081 68.859 68.868 0.121 0.000 0.869 103 T HN 0.324 nan 8.240 nan 0.000 0.466 104 K N 0.262 120.797 120.400 0.224 0.000 2.057 104 K HA -0.075 4.247 4.320 0.004 0.000 0.206 104 K C 2.049 178.749 176.600 0.168 0.000 1.050 104 K CA 1.043 57.426 56.287 0.161 0.000 0.935 104 K CB -0.292 32.285 32.500 0.129 0.000 0.715 104 K HN 0.343 nan 8.250 nan 0.000 0.439 105 F N 0.746 120.779 119.950 0.138 0.000 2.161 105 F HA -0.138 4.391 4.527 0.003 0.000 0.300 105 F C 1.319 177.119 175.800 -0.001 0.000 1.089 105 F CA 1.333 59.358 58.000 0.042 0.000 1.282 105 F CB -0.366 38.641 39.000 0.013 0.000 1.010 105 F HN -0.042 nan 8.300 nan 0.000 0.485 106 F N 0.362 120.175 119.950 -0.229 0.000 2.699 106 F HA -0.056 4.473 4.527 0.003 0.000 0.298 106 F C 1.981 177.641 175.800 -0.233 0.000 1.154 106 F CA 0.668 58.482 58.000 -0.310 0.000 1.457 106 F CB -0.317 38.682 39.000 -0.001 0.000 1.106 106 F HN 0.088 nan 8.300 nan 0.000 0.585 107 Q N -0.204 119.569 119.800 -0.045 0.000 2.319 107 Q HA 0.094 4.437 4.340 0.004 0.000 0.209 107 Q C 0.202 176.138 176.000 -0.106 0.000 0.884 107 Q CA 0.489 56.270 55.803 -0.038 0.000 0.938 107 Q CB 0.316 29.061 28.738 0.012 0.000 1.098 107 Q HN 0.477 nan 8.270 nan 0.000 0.517 108 E N 0.596 120.674 120.200 -0.204 0.000 3.575 108 E HA 0.175 4.528 4.350 0.004 0.000 0.201 108 E C -0.646 175.761 176.600 -0.321 0.000 0.999 108 E CA -0.112 56.173 56.400 -0.191 0.000 1.315 108 E CB 0.735 30.374 29.700 -0.101 0.000 1.146 108 E HN 0.159 nan 8.360 nan 0.000 0.453 109 Q N 2.544 122.077 119.800 -0.446 0.000 2.352 109 Q HA 0.169 4.511 4.340 0.004 0.000 0.260 109 Q C -1.921 173.836 176.000 -0.404 0.000 0.976 109 Q CA -1.470 53.996 55.803 -0.562 0.000 0.881 109 Q CB 0.549 28.975 28.738 -0.519 0.000 1.235 109 Q HN 0.151 nan 8.270 nan 0.000 0.419 110 P HA 0.016 nan 4.420 nan 0.000 0.274 110 P C -0.154 176.937 177.300 -0.349 0.000 1.246 110 P CA -0.310 62.575 63.100 -0.358 0.000 0.795 110 P CB 0.899 32.409 31.700 -0.316 0.000 1.006 111 L N -0.265 120.853 121.223 -0.175 0.000 2.375 111 L HA 0.140 4.483 4.340 0.004 0.000 0.215 111 L C 1.190 178.029 176.870 -0.050 0.000 1.108 111 L CA 1.583 56.367 54.840 -0.093 0.000 0.830 111 L CB -0.605 41.416 42.059 -0.062 0.000 0.959 111 L HN 0.384 nan 8.230 nan 0.000 0.457 112 E N -1.853 118.308 120.200 -0.065 0.000 2.393 112 E HA 0.612 4.965 4.350 0.004 0.000 0.265 112 E C 0.186 176.762 176.600 -0.039 0.000 0.941 112 E CA -0.040 56.333 56.400 -0.046 0.000 0.801 112 E CB 1.199 30.883 29.700 -0.027 0.000 1.313 112 E HN 0.012 nan 8.360 nan 0.000 0.435 113 G N -0.199 108.527 108.800 -0.125 0.000 2.584 113 G HA2 -0.221 3.741 3.960 0.004 0.000 0.229 113 G HA3 -0.221 3.741 3.960 0.004 0.000 0.229 113 G C -1.344 173.335 174.900 -0.369 0.000 1.320 113 G CA -0.256 44.786 45.100 -0.097 0.000 0.891 113 G HN 0.331 nan 8.290 nan 0.000 0.573 114 Y N -0.976 119.487 120.300 0.272 0.000 2.581 114 Y HA 0.704 5.256 4.550 0.003 0.000 0.345 114 Y C 0.482 176.528 175.900 0.243 0.000 1.036 114 Y CA -0.433 57.783 58.100 0.193 0.000 1.042 114 Y CB 2.419 40.924 38.460 0.076 0.000 1.289 114 Y HN 0.623 nan 8.280 nan 0.000 0.471 115 T N 3.546 118.257 114.554 0.262 0.000 2.840 115 T HA 0.435 4.788 4.350 0.004 0.000 0.287 115 T C -1.195 173.470 174.700 -0.058 0.000 0.991 115 T CA -0.562 61.585 62.100 0.078 0.000 0.964 115 T CB 0.662 69.576 68.868 0.078 0.000 0.954 115 T HN 0.465 nan 8.240 nan 0.000 0.438 116 L N 4.280 125.416 121.223 -0.145 0.000 2.295 116 L HA 0.619 4.962 4.340 0.004 0.000 0.285 116 L C -1.303 175.364 176.870 -0.338 0.000 1.035 116 L CA -0.776 53.988 54.840 -0.127 0.000 0.806 116 L CB 0.575 42.574 42.059 -0.100 0.000 1.214 116 L HN 0.577 nan 8.230 nan 0.000 0.426 117 F N 3.632 123.557 119.950 -0.042 0.000 2.415 117 F HA 0.469 4.998 4.527 0.003 0.000 0.348 117 F C 0.557 176.327 175.800 -0.050 0.000 1.119 117 F CA 0.120 58.094 58.000 -0.043 0.000 1.069 117 F CB 1.911 41.050 39.000 0.231 0.000 1.124 117 F HN 0.452 nan 8.300 nan 0.000 0.472 118 S N 1.727 117.403 115.700 -0.039 0.000 2.973 118 S HA 0.594 5.067 4.470 0.004 0.000 0.317 118 S C -2.074 172.607 174.600 0.135 0.000 1.196 118 S CA -0.473 57.729 58.200 0.003 0.000 0.894 118 S CB 1.179 64.268 63.200 -0.185 0.000 1.292 118 S HN 0.715 nan 8.310 nan 0.000 0.614 119 H N -0.131 118.982 119.070 0.072 0.000 2.894 119 H HA 0.557 5.115 4.556 0.004 0.000 0.367 119 H C 0.672 175.981 175.328 -0.032 0.000 1.144 119 H CA -0.486 55.550 56.048 -0.021 0.000 1.180 119 H CB 1.239 30.805 29.762 -0.327 0.000 1.758 119 H HN 0.578 nan 8.280 nan 0.000 0.541 120 R N 1.302 121.249 120.500 -0.921 0.000 2.226 120 R HA -0.110 4.232 4.340 0.004 0.000 0.246 120 R C 0.598 176.625 176.300 -0.456 0.000 1.161 120 R CA 1.778 57.357 56.100 -0.868 0.000 0.997 120 R CB 0.015 29.786 30.300 -0.881 0.000 0.870 120 R HN 0.580 nan 8.270 nan 0.000 0.465 121 S N -1.676 113.800 115.700 -0.372 0.000 2.952 121 S HA 0.383 4.855 4.470 0.004 0.000 0.251 121 S C 0.075 174.747 174.600 0.120 0.000 1.021 121 S CA -0.530 57.689 58.200 0.032 0.000 1.067 121 S CB 1.171 64.407 63.200 0.060 0.000 1.002 121 S HN 0.202 nan 8.310 nan 0.000 0.574 122 A N 2.846 125.687 122.820 0.035 0.000 2.376 122 A HA 0.623 4.945 4.320 0.004 0.000 0.298 122 A C -1.437 176.087 177.584 -0.100 0.000 1.271 122 A CA -1.481 50.587 52.037 0.052 0.000 0.926 122 A CB 0.148 19.252 19.000 0.172 0.000 1.141 122 A HN 0.295 nan 8.150 nan 0.000 0.539 123 P HA -0.148 nan 4.420 nan 0.000 0.218 123 P C 1.063 178.269 177.300 -0.158 0.000 1.148 123 P CA 1.146 64.029 63.100 -0.362 0.000 0.822 123 P CB 0.220 31.068 31.700 -1.421 0.000 0.784 124 N N -0.899 117.807 118.700 0.010 0.000 2.331 124 N HA -0.055 4.687 4.740 0.004 0.000 0.180 124 N C 1.911 177.469 175.510 0.080 0.000 1.019 124 N CA 1.419 54.578 53.050 0.181 0.000 0.881 124 N CB -0.875 37.775 38.487 0.272 0.000 0.972 124 N HN 0.170 nan 8.380 nan 0.000 0.435 125 G N 0.105 108.900 108.800 -0.008 0.000 2.394 125 G HA2 -0.164 3.799 3.960 0.004 0.000 0.214 125 G HA3 -0.164 3.799 3.960 0.004 0.000 0.214 125 G C 1.174 176.015 174.900 -0.098 0.000 1.176 125 G CA 0.149 45.194 45.100 -0.091 0.000 0.786 125 G HN 0.150 nan 8.290 nan 0.000 0.533 126 F N 1.185 121.144 119.950 0.015 0.000 2.216 126 F HA 0.053 4.582 4.527 0.003 0.000 0.300 126 F C 2.494 178.280 175.800 -0.024 0.000 1.085 126 F CA 1.217 59.214 58.000 -0.005 0.000 1.326 126 F CB -0.252 38.726 39.000 -0.037 0.000 1.027 126 F HN 0.112 nan 8.300 nan 0.000 0.497 127 K N 0.314 120.807 120.400 0.154 0.000 2.063 127 K HA -0.149 4.174 4.320 0.004 0.000 0.208 127 K C 1.956 178.568 176.600 0.021 0.000 1.048 127 K CA 1.488 57.828 56.287 0.089 0.000 0.928 127 K CB -0.209 32.359 32.500 0.113 0.000 0.713 127 K HN 0.120 nan 8.250 nan 0.000 0.442 128 V N 0.733 120.643 119.914 -0.006 0.000 2.407 128 V HA -0.137 3.985 4.120 0.004 0.000 0.245 128 V C 2.324 178.322 176.094 -0.161 0.000 1.041 128 V CA 1.700 63.950 62.300 -0.084 0.000 1.040 128 V CB -0.408 31.364 31.823 -0.085 0.000 0.671 128 V HN 0.473 nan 8.190 nan 0.000 0.455 129 A N 0.198 122.950 122.820 -0.115 0.000 1.908 129 A HA -0.205 4.117 4.320 0.004 0.000 0.218 129 A C 2.183 179.726 177.584 -0.068 0.000 1.181 129 A CA 1.999 53.949 52.037 -0.145 0.000 0.627 129 A CB -0.566 18.513 19.000 0.132 0.000 0.818 129 A HN 0.494 nan 8.150 nan 0.000 0.445 130 I N -0.503 120.067 120.570 -0.001 0.000 2.127 130 I HA -0.254 3.918 4.170 0.004 0.000 0.241 130 I C 2.374 178.438 176.117 -0.089 0.000 1.075 130 I CA 1.523 62.812 61.300 -0.020 0.000 1.334 130 I CB -0.430 37.561 38.000 -0.014 0.000 1.040 130 I HN 0.170 nan 8.210 nan 0.000 0.405 131 V N 0.428 120.270 119.914 -0.120 0.000 2.407 131 V HA -0.269 3.853 4.120 0.004 0.000 0.248 131 V C 2.381 178.350 176.094 -0.209 0.000 1.055 131 V CA 1.372 63.572 62.300 -0.167 0.000 1.049 131 V CB -0.528 31.202 31.823 -0.155 0.000 0.662 131 V HN 0.309 nan 8.190 nan 0.000 0.455 132 L N 0.024 121.108 121.223 -0.231 0.000 2.046 132 L HA -0.125 4.218 4.340 0.004 0.000 0.208 132 L C 2.584 179.375 176.870 -0.131 0.000 1.077 132 L CA 2.022 56.707 54.840 -0.259 0.000 0.747 132 L CB -1.011 40.643 42.059 -0.676 0.000 0.896 132 L HN 0.314 nan 8.230 nan 0.000 0.432 133 S N -1.004 114.666 115.700 -0.050 0.000 2.357 133 S HA -0.119 4.353 4.470 0.004 0.000 0.221 133 S C 1.759 176.305 174.600 -0.089 0.000 1.031 133 S CA 0.743 58.966 58.200 0.039 0.000 0.982 133 S CB -0.158 63.100 63.200 0.096 0.000 0.853 133 S HN 0.418 nan 8.310 nan 0.000 0.458 134 E N 1.148 121.260 120.200 -0.147 0.000 2.160 134 E HA -0.045 4.307 4.350 0.004 0.000 0.195 134 E C 1.608 178.016 176.600 -0.320 0.000 0.991 134 E CA 0.754 57.031 56.400 -0.204 0.000 0.810 134 E CB -0.199 29.372 29.700 -0.216 0.000 0.742 134 E HN 0.482 nan 8.360 nan 0.000 0.466 135 L N -0.715 120.245 121.223 -0.438 0.000 2.592 135 L HA 0.160 4.502 4.340 0.004 0.000 0.227 135 L C 1.293 177.808 176.870 -0.592 0.000 1.127 135 L CA 0.364 54.769 54.840 -0.726 0.000 0.884 135 L CB 0.025 41.480 42.059 -1.006 0.000 1.065 135 L HN 0.161 nan 8.230 nan 0.000 0.457 136 G N 0.221 108.812 108.800 -0.348 0.000 2.143 136 G HA2 -0.307 3.655 3.960 0.004 0.000 0.248 136 G HA3 -0.307 3.655 3.960 0.004 0.000 0.248 136 G C 0.184 174.929 174.900 -0.258 0.000 0.991 136 G CA -0.284 44.675 45.100 -0.236 0.000 0.689 136 G HN 0.278 nan 8.290 nan 0.000 0.522 137 F N 1.387 121.258 119.950 -0.131 0.000 2.412 137 F HA 0.397 4.924 4.527 0.001 0.000 0.348 137 F C 1.219 177.016 175.800 -0.004 0.000 1.102 137 F CA -1.038 56.915 58.000 -0.079 0.000 1.196 137 F CB 0.719 39.619 39.000 -0.167 0.000 1.144 137 F HN 0.068 nan 8.300 nan 0.000 0.541 138 H N 3.576 122.983 119.070 0.560 0.000 2.527 138 H HA 0.279 4.838 4.556 0.005 0.000 0.321 138 H C -0.848 174.780 175.328 0.500 0.000 1.087 138 H CA -0.275 56.009 56.048 0.393 0.000 1.337 138 H CB 1.022 30.920 29.762 0.227 0.000 1.440 138 H HN 0.667 nan 8.280 nan 0.000 0.490 139 Y N 0.133 120.605 120.300 0.288 0.000 2.670 139 Y HA 0.439 4.993 4.550 0.005 0.000 0.334 139 Y C -1.141 174.816 175.900 0.095 0.000 1.185 139 Y CA -1.271 56.957 58.100 0.213 0.000 1.053 139 Y CB 1.386 39.950 38.460 0.175 0.000 1.298 139 Y HN 0.319 nan 8.280 nan 0.000 0.459 140 N N 0.564 119.323 118.700 0.098 0.000 2.314 140 N HA 0.493 5.236 4.740 0.004 0.000 0.304 140 N C -1.453 174.001 175.510 -0.095 0.000 1.073 140 N CA -0.668 52.337 53.050 -0.076 0.000 0.822 140 N CB 2.336 40.779 38.487 -0.074 0.000 1.280 140 N HN 0.734 nan 8.380 nan 0.000 0.489 141 T N 1.476 115.903 114.554 -0.211 0.000 2.797 141 T HA 0.543 4.895 4.350 0.004 0.000 0.279 141 T C 0.336 174.660 174.700 -0.626 0.000 0.991 141 T CA -0.401 61.450 62.100 -0.415 0.000 0.979 141 T CB 0.969 69.564 68.868 -0.456 0.000 0.943 141 T HN 0.258 nan 8.240 nan 0.000 0.444 142 I N 3.157 123.259 120.570 -0.779 0.000 2.362 142 I HA 0.394 4.566 4.170 0.004 0.000 0.289 142 I C -0.889 174.869 176.117 -0.598 0.000 0.994 142 I CA -0.782 60.129 61.300 -0.648 0.000 1.158 142 I CB 1.173 38.700 38.000 -0.789 0.000 1.315 142 I HN 0.562 nan 8.210 nan 0.000 0.451 143 F N 6.675 126.527 119.950 -0.165 0.000 2.371 143 F HA 0.409 4.938 4.527 0.004 0.000 0.363 143 F C 0.226 175.957 175.800 -0.115 0.000 1.122 143 F CA -0.534 57.376 58.000 -0.150 0.000 1.129 143 F CB 0.739 39.620 39.000 -0.197 0.000 1.173 143 F HN 0.157 nan 8.300 nan 0.000 0.489 144 L N 3.094 124.354 121.223 0.061 0.000 2.395 144 L HA 0.258 4.600 4.340 0.004 0.000 0.269 144 L C 0.100 176.954 176.870 -0.027 0.000 1.133 144 L CA -0.418 54.426 54.840 0.007 0.000 0.812 144 L CB 0.646 42.682 42.059 -0.038 0.000 1.125 144 L HN 0.508 nan 8.230 nan 0.000 0.452 145 D N 1.850 122.219 120.400 -0.053 0.000 2.373 145 D HA 0.174 4.816 4.640 0.004 0.000 0.227 145 D C 0.824 177.086 176.300 -0.063 0.000 1.091 145 D CA -0.274 53.675 54.000 -0.086 0.000 0.840 145 D CB 0.878 41.644 40.800 -0.055 0.000 1.060 145 D HN 0.352 nan 8.370 nan 0.000 0.502 146 F N 2.473 122.328 119.950 -0.159 0.000 2.095 146 F HA -0.261 4.268 4.527 0.004 0.000 0.298 146 F C 1.925 177.585 175.800 -0.234 0.000 1.104 146 F CA 0.523 58.362 58.000 -0.268 0.000 1.232 146 F CB -0.067 38.833 39.000 -0.168 0.000 0.987 146 F HN 0.321 nan 8.300 nan 0.000 0.475 147 N N 0.723 119.456 118.700 0.055 0.000 2.104 147 N HA -0.165 4.577 4.740 0.004 0.000 0.190 147 N C 1.381 176.872 175.510 -0.032 0.000 1.024 147 N CA 1.067 54.122 53.050 0.009 0.000 0.853 147 N CB -0.521 37.970 38.487 0.007 0.000 1.008 147 N HN 0.079 nan 8.380 nan 0.000 0.424 148 L N -0.294 120.898 121.223 -0.052 0.000 2.552 148 L HA 0.210 4.553 4.340 0.004 0.000 0.227 148 L C 1.260 178.068 176.870 -0.103 0.000 1.146 148 L CA 0.503 55.307 54.840 -0.059 0.000 0.858 148 L CB -1.047 40.984 42.059 -0.048 0.000 0.969 148 L HN 0.300 nan 8.230 nan 0.000 0.451 149 G N -0.304 108.377 108.800 -0.199 0.000 2.305 149 G HA2 -0.336 3.626 3.960 0.004 0.000 0.287 149 G HA3 -0.336 3.626 3.960 0.004 0.000 0.287 149 G C 1.001 175.723 174.900 -0.298 0.000 1.036 149 G CA 0.637 45.525 45.100 -0.354 0.000 0.887 149 G HN 0.479 nan 8.290 nan 0.000 0.505 150 E N -0.551 119.493 120.200 -0.260 0.000 2.268 150 E HA -0.135 4.217 4.350 0.004 0.000 0.195 150 E C 1.712 178.246 176.600 -0.110 0.000 0.995 150 E CA 1.128 57.452 56.400 -0.127 0.000 0.836 150 E CB -0.145 29.505 29.700 -0.082 0.000 0.763 150 E HN 0.981 nan 8.360 nan 0.000 0.491 151 H N -0.384 118.647 119.070 -0.066 0.000 2.611 151 H HA 0.188 4.746 4.556 0.004 0.000 0.283 151 H C 0.888 176.289 175.328 0.123 0.000 1.075 151 H CA 0.093 56.062 56.048 -0.132 0.000 1.184 151 H CB -0.273 29.445 29.762 -0.072 0.000 1.294 151 H HN -0.014 nan 8.280 nan 0.000 0.619 152 R N -0.375 120.294 120.500 0.282 0.000 2.541 152 R HA 0.417 4.760 4.340 0.004 0.000 0.332 152 R C 0.245 176.611 176.300 0.110 0.000 0.951 152 R CA 0.225 56.450 56.100 0.208 0.000 1.136 152 R CB 0.890 31.290 30.300 0.166 0.000 1.449 152 R HN 0.283 nan 8.270 nan 0.000 0.531 153 A N 2.857 125.741 122.820 0.107 0.000 2.531 153 A HA 0.124 4.446 4.320 0.004 0.000 0.236 153 A C -1.378 176.220 177.584 0.023 0.000 1.062 153 A CA -0.908 51.164 52.037 0.058 0.000 0.760 153 A CB 0.093 19.137 19.000 0.073 0.000 0.995 153 A HN -0.004 nan 8.150 nan 0.000 0.501 154 P HA -0.216 nan 4.420 nan 0.000 0.216 154 P C 0.689 177.885 177.300 -0.172 0.000 1.150 154 P CA 1.661 64.707 63.100 -0.089 0.000 0.843 154 P CB 0.224 31.874 31.700 -0.083 0.000 0.787 155 E N -0.707 119.356 120.200 -0.228 0.000 2.051 155 E HA -0.153 4.199 4.350 0.004 0.000 0.192 155 E C 1.880 178.203 176.600 -0.463 0.000 0.991 155 E CA 1.044 57.114 56.400 -0.550 0.000 0.799 155 E CB -1.221 28.022 29.700 -0.761 0.000 0.748 155 E HN 0.255 nan 8.360 nan 0.000 0.449 156 F N 0.328 120.091 119.950 -0.312 0.000 2.128 156 F HA -0.107 4.423 4.527 0.004 0.000 0.295 156 F C 2.257 177.904 175.800 -0.256 0.000 1.100 156 F CA 0.884 58.722 58.000 -0.270 0.000 1.260 156 F CB -0.522 38.374 39.000 -0.173 0.000 1.009 156 F HN -0.049 nan 8.300 nan 0.000 0.476 157 V N -0.440 119.328 119.914 -0.245 0.000 2.568 157 V HA -0.275 3.847 4.120 0.004 0.000 0.253 157 V C 2.182 178.027 176.094 -0.415 0.000 1.072 157 V CA 2.563 64.653 62.300 -0.348 0.000 1.084 157 V CB -0.706 31.008 31.823 -0.181 0.000 0.676 157 V HN 0.457 nan 8.190 nan 0.000 0.469 158 S N -0.723 114.769 115.700 -0.347 0.000 2.402 158 S HA -0.096 4.376 4.470 0.004 0.000 0.229 158 S C 1.759 176.178 174.600 -0.301 0.000 1.021 158 S CA 1.444 59.471 58.200 -0.287 0.000 0.974 158 S CB 0.171 63.223 63.200 -0.246 0.000 0.800 158 S HN 0.525 nan 8.310 nan 0.000 0.484 159 V N 1.579 121.254 119.914 -0.398 0.000 2.331 159 V HA 0.102 4.224 4.120 0.004 0.000 0.242 159 V C 0.755 176.543 176.094 -0.511 0.000 1.034 159 V CA 0.931 63.023 62.300 -0.346 0.000 1.027 159 V CB -0.326 31.284 31.823 -0.355 0.000 0.667 159 V HN 0.397 nan 8.190 nan 0.000 0.457 160 N N 0.387 118.571 118.700 -0.860 0.000 2.524 160 N HA 0.259 5.001 4.740 0.004 0.000 0.261 160 N C -1.944 172.998 175.510 -0.946 0.000 0.998 160 N CA -2.227 50.244 53.050 -0.965 0.000 0.915 160 N CB 2.152 40.177 38.487 -0.770 0.000 1.187 160 N HN 0.005 nan 8.380 nan 0.000 0.507 161 P HA -0.095 nan 4.420 nan 0.000 0.225 161 P C 0.516 177.448 177.300 -0.615 0.000 1.148 161 P CA 0.968 63.627 63.100 -0.736 0.000 0.779 161 P CB 0.434 31.720 31.700 -0.690 0.000 0.780 162 N N 0.023 118.277 118.700 -0.743 0.000 2.463 162 N HA 0.023 4.766 4.740 0.004 0.000 0.181 162 N C 0.386 175.735 175.510 -0.268 0.000 1.078 162 N CA 0.621 53.434 53.050 -0.393 0.000 0.902 162 N CB -0.135 38.216 38.487 -0.226 0.000 0.970 162 N HN -0.144 nan 8.380 nan 0.000 0.451 163 A N 0.662 123.303 122.820 -0.298 0.000 2.791 163 A HA -0.183 4.140 4.320 0.004 0.000 0.292 163 A C -0.376 177.195 177.584 -0.022 0.000 1.487 163 A CA 0.935 52.916 52.037 -0.093 0.000 0.760 163 A CB -1.309 17.625 19.000 -0.109 0.000 1.031 163 A HN 0.385 nan 8.150 nan 0.000 0.503 164 R N -1.329 119.208 120.500 0.062 0.000 2.836 164 R HA 0.721 5.064 4.340 0.004 0.000 0.269 164 R C -0.042 176.425 176.300 0.279 0.000 1.010 164 R CA -0.004 56.132 56.100 0.060 0.000 0.930 164 R CB 1.617 31.901 30.300 -0.026 0.000 1.218 164 R HN 0.979 nan 8.270 nan 0.000 0.473 165 V N -0.797 119.275 119.914 0.263 0.000 2.732 165 V HA 0.719 4.841 4.120 0.004 0.000 0.310 165 V C -2.119 174.115 176.094 0.233 0.000 1.053 165 V CA -1.903 60.593 62.300 0.326 0.000 0.957 165 V CB 1.616 33.653 31.823 0.356 0.000 1.018 165 V HN 0.628 nan 8.190 nan 0.000 0.452 166 P HA 0.698 nan 4.420 nan 0.000 0.278 166 P C -0.881 176.575 177.300 0.259 0.000 1.266 166 P CA -0.450 62.782 63.100 0.220 0.000 0.807 166 P CB 1.890 33.664 31.700 0.123 0.000 1.094 167 A N 0.986 123.996 122.820 0.317 0.000 2.486 167 A HA 0.649 4.971 4.320 0.004 0.000 0.300 167 A C -1.682 176.093 177.584 0.319 0.000 1.048 167 A CA -0.592 51.615 52.037 0.283 0.000 0.696 167 A CB 1.206 20.322 19.000 0.193 0.000 1.278 167 A HN 0.516 nan 8.150 nan 0.000 0.405 168 L N 2.246 123.596 121.223 0.211 0.000 2.386 168 L HA 0.767 5.110 4.340 0.004 0.000 0.271 168 L C -1.301 175.654 176.870 0.142 0.000 0.993 168 L CA -0.360 54.587 54.840 0.178 0.000 0.819 168 L CB 1.589 43.697 42.059 0.080 0.000 1.294 168 L HN 0.622 nan 8.230 nan 0.000 0.414 169 I N 3.902 124.543 120.570 0.120 0.000 2.362 169 I HA 0.276 4.448 4.170 0.004 0.000 0.289 169 I C -0.751 175.228 176.117 -0.230 0.000 0.994 169 I CA -0.470 60.793 61.300 -0.063 0.000 1.158 169 I CB 1.524 39.450 38.000 -0.123 0.000 1.315 169 I HN 0.542 nan 8.210 nan 0.000 0.451 170 D N 6.398 126.704 120.400 -0.156 0.000 2.500 170 D HA 0.093 4.735 4.640 0.004 0.000 0.219 170 D C 1.241 177.378 176.300 -0.272 0.000 1.137 170 D CA -0.123 53.773 54.000 -0.173 0.000 0.946 170 D CB 0.430 41.268 40.800 0.063 0.000 1.022 170 D HN 0.441 nan 8.370 nan 0.000 0.518 171 H N 2.289 121.251 119.070 -0.180 0.000 2.387 171 H HA -0.119 4.440 4.556 0.005 0.000 0.299 171 H C 1.895 177.141 175.328 -0.137 0.000 1.099 171 H CA 1.421 57.395 56.048 -0.123 0.000 1.315 171 H CB -0.170 29.523 29.762 -0.116 0.000 1.380 171 H HN 0.537 nan 8.280 nan 0.000 0.513 172 G N 0.859 109.589 108.800 -0.118 0.000 2.469 172 G HA2 -0.231 3.732 3.960 0.004 0.000 0.219 172 G HA3 -0.231 3.732 3.960 0.004 0.000 0.219 172 G C 1.205 176.078 174.900 -0.045 0.000 1.150 172 G CA 0.442 45.484 45.100 -0.096 0.000 0.763 172 G HN 0.294 nan 8.290 nan 0.000 0.561 173 M N 1.839 121.414 119.600 -0.041 0.000 3.709 173 M HA 0.173 4.655 4.480 0.004 0.000 0.202 173 M C -0.328 175.976 176.300 0.006 0.000 1.360 173 M CA -0.172 55.129 55.300 0.002 0.000 1.600 173 M CB 0.158 32.784 32.600 0.043 0.000 1.061 173 M HN 0.010 nan 8.290 nan 0.000 0.575 174 D N 1.329 121.735 120.400 0.010 0.000 2.697 174 D HA -0.196 4.447 4.640 0.004 0.000 0.235 174 D C -0.359 175.960 176.300 0.032 0.000 1.167 174 D CA 0.759 54.773 54.000 0.023 0.000 0.656 174 D CB -1.420 39.391 40.800 0.019 0.000 1.025 174 D HN 0.599 nan 8.370 nan 0.000 0.419 175 N N -1.459 117.262 118.700 0.036 0.000 2.725 175 N HA -0.234 4.509 4.740 0.004 0.000 0.251 175 N C -0.032 175.482 175.510 0.007 0.000 1.031 175 N CA 0.362 53.432 53.050 0.032 0.000 0.720 175 N CB -1.040 37.514 38.487 0.112 0.000 0.930 175 N HN 0.484 nan 8.380 nan 0.000 0.543 176 L N 0.275 121.484 121.223 -0.022 0.000 2.462 176 L HA 0.224 4.567 4.340 0.004 0.000 0.272 176 L C 0.533 177.378 176.870 -0.041 0.000 1.166 176 L CA 0.182 55.006 54.840 -0.028 0.000 0.880 176 L CB 0.780 42.812 42.059 -0.044 0.000 1.142 176 L HN 0.203 nan 8.230 nan 0.000 0.473 177 S N 5.535 121.234 115.700 -0.001 0.000 2.457 177 S HA 0.728 5.200 4.470 0.004 0.000 0.289 177 S C -0.471 174.157 174.600 0.048 0.000 1.163 177 S CA -0.605 57.615 58.200 0.034 0.000 1.078 177 S CB 0.146 63.379 63.200 0.055 0.000 0.987 177 S HN 0.492 nan 8.310 nan 0.000 0.482 178 I N 6.472 127.061 120.570 0.032 0.000 2.498 178 I HA 0.592 4.765 4.170 0.004 0.000 0.290 178 I C -0.251 175.937 176.117 0.119 0.000 1.032 178 I CA -0.570 60.724 61.300 -0.010 0.000 1.073 178 I CB 1.518 39.400 38.000 -0.196 0.000 1.251 178 I HN 0.676 nan 8.210 nan 0.000 0.426 179 W N 3.873 125.121 121.300 -0.086 0.000 2.820 179 W HA 0.744 5.410 4.660 0.010 0.000 0.350 179 W C -0.824 175.665 176.519 -0.051 0.000 1.116 179 W CA -1.071 56.234 57.345 -0.067 0.000 1.146 179 W CB 0.912 30.309 29.460 -0.106 0.000 1.433 179 W HN 0.493 nan 8.180 nan 0.000 0.561 180 E N 0.587 120.851 120.200 0.106 0.000 7.486 180 E HA -0.185 4.167 4.350 0.004 0.000 0.266 180 E C 1.116 177.681 176.600 -0.059 0.000 0.825 180 E CA 0.908 57.289 56.400 -0.031 0.000 1.529 180 E CB -0.868 28.679 29.700 -0.256 0.000 0.910 180 E HN 0.659 nan 8.360 nan 0.000 0.263 181 S N 1.674 117.370 115.700 -0.007 0.000 2.387 181 S HA -0.218 4.255 4.470 0.004 0.000 0.230 181 S C 1.834 176.380 174.600 -0.090 0.000 1.035 181 S CA 1.756 59.945 58.200 -0.019 0.000 1.014 181 S CB -0.234 62.987 63.200 0.035 0.000 0.836 181 S HN 0.683 nan 8.310 nan 0.000 0.466 182 G N 1.459 110.171 108.800 -0.148 0.000 2.418 182 G HA2 0.082 4.044 3.960 0.004 0.000 0.217 182 G HA3 0.082 4.044 3.960 0.004 0.000 0.217 182 G C 1.675 176.436 174.900 -0.232 0.000 1.158 182 G CA 0.880 45.837 45.100 -0.238 0.000 0.771 182 G HN 0.825 nan 8.290 nan 0.000 0.545 183 A N 0.592 123.279 122.820 -0.223 0.000 1.930 183 A HA 0.140 4.462 4.320 0.004 0.000 0.217 183 A C 2.384 179.886 177.584 -0.135 0.000 1.175 183 A CA 1.038 52.954 52.037 -0.202 0.000 0.627 183 A CB -0.286 18.539 19.000 -0.292 0.000 0.815 183 A HN 0.371 nan 8.150 nan 0.000 0.443 184 I N -0.047 120.452 120.570 -0.118 0.000 2.179 184 I HA -0.264 3.908 4.170 0.004 0.000 0.242 184 I C 2.310 178.392 176.117 -0.059 0.000 1.088 184 I CA 1.129 62.391 61.300 -0.063 0.000 1.357 184 I CB -0.352 37.618 38.000 -0.049 0.000 1.051 184 I HN 0.296 nan 8.210 nan 0.000 0.409 185 L N 0.148 121.305 121.223 -0.110 0.000 2.083 185 L HA -0.210 4.132 4.340 0.004 0.000 0.209 185 L C 2.548 179.283 176.870 -0.225 0.000 1.083 185 L CA 1.328 56.077 54.840 -0.151 0.000 0.752 185 L CB -0.607 41.360 42.059 -0.153 0.000 0.899 185 L HN 0.312 nan 8.230 nan 0.000 0.433 186 L N -0.987 120.099 121.223 -0.228 0.000 2.093 186 L HA -0.239 4.104 4.340 0.004 0.000 0.208 186 L C 2.749 179.494 176.870 -0.208 0.000 1.085 186 L CA 1.136 55.788 54.840 -0.314 0.000 0.755 186 L CB -0.851 41.089 42.059 -0.199 0.000 0.904 186 L HN 0.417 nan 8.230 nan 0.000 0.435 187 H N 0.812 119.781 119.070 -0.169 0.000 2.321 187 H HA -0.157 4.401 4.556 0.004 0.000 0.300 187 H C 2.296 177.585 175.328 -0.066 0.000 1.087 187 H CA 1.657 57.648 56.048 -0.094 0.000 1.319 187 H CB 0.160 29.881 29.762 -0.069 0.000 1.379 187 H HN 0.267 nan 8.280 nan 0.000 0.501 188 L N 0.803 121.968 121.223 -0.097 0.000 2.017 188 L HA -0.168 4.174 4.340 0.004 0.000 0.208 188 L C 3.084 179.946 176.870 -0.014 0.000 1.073 188 L CA 1.401 56.221 54.840 -0.033 0.000 0.745 188 L CB -0.506 41.562 42.059 0.014 0.000 0.894 188 L HN 0.227 nan 8.230 nan 0.000 0.432 189 V N -3.165 116.618 119.914 -0.218 0.000 2.427 189 V HA -0.176 3.946 4.120 0.004 0.000 0.248 189 V C 2.168 178.178 176.094 -0.141 0.000 1.051 189 V CA 1.732 63.865 62.300 -0.278 0.000 1.048 189 V CB -0.842 30.560 31.823 -0.702 0.000 0.666 189 V HN 0.421 nan 8.190 nan 0.000 0.456 190 N N 1.155 119.723 118.700 -0.219 0.000 2.084 190 N HA -0.208 4.534 4.740 0.004 0.000 0.190 190 N C 1.937 177.508 175.510 0.102 0.000 1.030 190 N CA 2.232 55.311 53.050 0.047 0.000 0.849 190 N CB -0.289 38.206 38.487 0.013 0.000 1.012 190 N HN 0.635 nan 8.380 nan 0.000 0.423 191 K N 0.016 120.406 120.400 -0.017 0.000 2.057 191 K HA -0.188 4.135 4.320 0.004 0.000 0.207 191 K C 2.155 178.865 176.600 0.183 0.000 1.049 191 K CA 1.055 57.347 56.287 0.009 0.000 0.931 191 K CB -0.249 32.162 32.500 -0.149 0.000 0.714 191 K HN 0.150 nan 8.250 nan 0.000 0.440 192 Y N -0.058 120.362 120.300 0.199 0.000 2.145 192 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 192 Y C 2.227 178.240 175.900 0.190 0.000 1.145 192 Y CA 1.996 60.216 58.100 0.201 0.000 1.148 192 Y CB -0.407 38.073 38.460 0.033 0.000 0.981 192 Y HN 0.212 nan 8.280 nan 0.000 0.507 193 Y N 1.358 121.820 120.300 0.269 0.000 2.181 193 Y HA -0.191 4.350 4.550 -0.016 0.000 0.288 193 Y C 2.131 178.081 175.900 0.083 0.000 1.146 193 Y CA 1.833 60.061 58.100 0.214 0.000 1.164 193 Y CB -0.600 38.058 38.460 0.330 0.000 0.982 193 Y HN 0.070 nan 8.280 nan 0.000 0.515 194 K N -0.072 120.287 120.400 -0.069 0.000 2.097 194 K HA -0.213 4.110 4.320 0.004 0.000 0.206 194 K C 2.106 178.618 176.600 -0.147 0.000 1.049 194 K CA 1.734 57.904 56.287 -0.194 0.000 0.933 194 K CB -0.136 32.314 32.500 -0.084 0.000 0.717 194 K HN 0.448 nan 8.250 nan 0.000 0.442 195 E N -0.181 119.955 120.200 -0.107 0.000 2.340 195 E HA -0.074 4.279 4.350 0.004 0.000 0.194 195 E C 1.459 177.971 176.600 -0.147 0.000 0.996 195 E CA 1.086 57.420 56.400 -0.109 0.000 0.869 195 E CB 0.444 30.102 29.700 -0.070 0.000 0.835 195 E HN 0.337 nan 8.360 nan 0.000 0.493 196 T N -4.374 110.054 114.554 -0.211 0.000 2.990 196 T HA 0.262 4.614 4.350 0.004 0.000 0.249 196 T C 1.504 176.177 174.700 -0.046 0.000 1.039 196 T CA 0.643 62.635 62.100 -0.180 0.000 1.036 196 T CB 0.773 69.422 68.868 -0.364 0.000 0.994 196 T HN 0.198 nan 8.240 nan 0.000 0.489 197 G N 1.752 110.547 108.800 -0.008 0.000 2.179 197 G HA2 -0.263 3.699 3.960 0.004 0.000 0.260 197 G HA3 -0.263 3.699 3.960 0.004 0.000 0.260 197 G C -0.095 175.002 174.900 0.328 0.000 0.977 197 G CA 0.179 45.322 45.100 0.071 0.000 0.641 197 G HN 0.862 nan 8.290 nan 0.000 0.533 198 N N 0.772 119.683 118.700 0.351 0.000 2.417 198 N HA 0.477 5.220 4.740 0.004 0.000 0.274 198 N C -2.536 173.215 175.510 0.400 0.000 0.987 198 N CA -1.970 51.273 53.050 0.322 0.000 0.912 198 N CB 2.094 40.730 38.487 0.249 0.000 1.177 198 N HN -0.004 nan 8.380 nan 0.000 0.490 199 P HA 0.080 nan 4.420 nan 0.000 0.218 199 P C 0.038 177.369 177.300 0.052 0.000 1.793 199 P CA -0.095 62.957 63.100 -0.078 0.000 0.941 199 P CB -0.048 31.328 31.700 -0.539 0.000 1.919 200 L N 2.206 123.484 121.223 0.090 0.000 2.540 200 L HA -0.027 4.316 4.340 0.004 0.000 0.276 200 L C 1.488 178.284 176.870 -0.123 0.000 1.212 200 L CA 0.337 55.115 54.840 -0.103 0.000 0.893 200 L CB -0.079 41.758 42.059 -0.371 0.000 1.138 200 L HN 0.283 nan 8.230 nan 0.000 0.491 201 L N 3.362 124.506 121.223 -0.131 0.000 4.625 201 L HA -0.318 4.025 4.340 0.004 0.000 0.428 201 L C 0.274 177.201 176.870 0.095 0.000 1.129 201 L CA 0.895 55.671 54.840 -0.106 0.000 0.978 201 L CB -1.735 40.210 42.059 -0.189 0.000 2.043 201 L HN 0.762 nan 8.230 nan 0.000 0.847 202 W N -1.134 120.074 121.300 -0.153 0.000 3.898 202 W HA 0.595 5.275 4.660 0.034 0.000 0.387 202 W C -0.395 176.035 176.519 -0.148 0.000 1.146 202 W CA 0.139 57.411 57.345 -0.122 0.000 1.065 202 W CB 1.632 31.024 29.460 -0.113 0.000 1.660 202 W HN -0.191 nan 8.180 nan 0.000 0.627 203 S N 0.178 115.568 115.700 -0.518 0.000 2.547 203 S HA 0.157 4.629 4.470 0.004 0.000 0.270 203 S C -0.697 173.430 174.600 -0.787 0.000 1.150 203 S CA -0.182 57.681 58.200 -0.561 0.000 0.850 203 S CB 1.260 64.180 63.200 -0.466 0.000 1.118 203 S HN 0.452 nan 8.310 nan 0.000 0.461 204 D N 1.203 121.281 120.400 -0.537 0.000 2.349 204 D HA 0.191 4.833 4.640 0.004 0.000 0.214 204 D C 0.012 176.173 176.300 -0.231 0.000 1.063 204 D CA -0.041 53.695 54.000 -0.439 0.000 0.847 204 D CB -0.040 40.607 40.800 -0.256 0.000 0.933 204 D HN 0.437 nan 8.370 nan 0.000 0.513 205 D N -0.131 120.109 120.400 -0.266 0.000 2.193 205 D HA 0.129 4.772 4.640 0.004 0.000 0.244 205 D C 0.952 177.129 176.300 -0.205 0.000 1.064 205 D CA -0.732 53.163 54.000 -0.175 0.000 0.845 205 D CB 1.329 42.045 40.800 -0.140 0.000 1.148 205 D HN -0.128 nan 8.370 nan 0.000 0.464 206 L N 4.633 125.779 121.223 -0.128 0.000 2.083 206 L HA 0.014 4.356 4.340 0.004 0.000 0.209 206 L C 1.955 178.765 176.870 -0.101 0.000 1.083 206 L CA 2.274 57.048 54.840 -0.109 0.000 0.752 206 L CB -0.805 41.225 42.059 -0.049 0.000 0.899 206 L HN 0.642 nan 8.230 nan 0.000 0.433 207 A N -0.970 121.803 122.820 -0.080 0.000 1.877 207 A HA -0.208 4.114 4.320 0.004 0.000 0.216 207 A C 2.030 179.578 177.584 -0.061 0.000 1.186 207 A CA 1.837 53.841 52.037 -0.055 0.000 0.620 207 A CB -0.799 18.177 19.000 -0.040 0.000 0.822 207 A HN 0.482 nan 8.150 nan 0.000 0.443 208 D N -0.442 119.900 120.400 -0.097 0.000 2.144 208 D HA -0.128 4.514 4.640 0.004 0.000 0.199 208 D C 2.219 178.445 176.300 -0.124 0.000 0.984 208 D CA 1.250 55.197 54.000 -0.090 0.000 0.834 208 D CB -0.387 40.339 40.800 -0.124 0.000 0.955 208 D HN 0.601 nan 8.370 nan 0.000 0.465 209 Q N 0.234 119.870 119.800 -0.272 0.000 2.096 209 Q HA -0.151 4.191 4.340 0.004 0.000 0.204 209 Q C 2.266 178.249 176.000 -0.028 0.000 0.982 209 Q CA 1.784 57.359 55.803 -0.380 0.000 0.850 209 Q CB -0.179 28.221 28.738 -0.564 0.000 0.901 209 Q HN 0.321 nan 8.270 nan 0.000 0.422 210 S N 0.287 115.986 115.700 -0.003 0.000 2.382 210 S HA -0.174 4.298 4.470 0.004 0.000 0.228 210 S C 1.895 176.554 174.600 0.099 0.000 1.027 210 S CA 0.788 59.025 58.200 0.062 0.000 0.991 210 S CB -0.096 63.116 63.200 0.020 0.000 0.823 210 S HN 0.229 nan 8.310 nan 0.000 0.469 211 Q N 1.299 121.156 119.800 0.095 0.000 2.046 211 Q HA 0.131 4.473 4.340 0.004 0.000 0.200 211 Q C 2.378 178.567 176.000 0.315 0.000 0.975 211 Q CA 1.332 57.235 55.803 0.166 0.000 0.836 211 Q CB -0.696 28.147 28.738 0.176 0.000 0.896 211 Q HN 0.638 nan 8.270 nan 0.000 0.428 212 I N 1.137 121.881 120.570 0.289 0.000 2.163 212 I HA -0.333 3.839 4.170 0.004 0.000 0.243 212 I C 1.886 178.255 176.117 0.421 0.000 1.085 212 I CA 1.237 62.768 61.300 0.385 0.000 1.347 212 I CB -0.380 37.849 38.000 0.381 0.000 1.044 212 I HN 0.312 nan 8.210 nan 0.000 0.408 213 N N 0.549 119.480 118.700 0.385 0.000 2.120 213 N HA -0.170 4.572 4.740 0.004 0.000 0.188 213 N C 1.990 177.761 175.510 0.436 0.000 1.024 213 N CA 1.100 54.400 53.050 0.417 0.000 0.852 213 N CB -0.168 38.575 38.487 0.427 0.000 1.003 213 N HN 0.346 nan 8.380 nan 0.000 0.424 214 A N 0.776 123.759 122.820 0.272 0.000 1.865 214 A HA -0.171 4.151 4.320 0.004 0.000 0.217 214 A C 1.742 179.415 177.584 0.149 0.000 1.191 214 A CA 1.297 53.401 52.037 0.112 0.000 0.623 214 A CB -1.145 17.782 19.000 -0.121 0.000 0.826 214 A HN 0.458 nan 8.150 nan 0.000 0.444 215 W N -0.797 120.664 121.300 0.268 0.000 2.363 215 W HA -0.053 4.606 4.660 -0.001 0.000 0.296 215 W C 2.024 178.754 176.519 0.351 0.000 1.212 215 W CA 0.918 58.483 57.345 0.366 0.000 1.260 215 W CB -0.327 29.343 29.460 0.350 0.000 1.131 215 W HN 0.383 nan 8.180 nan 0.000 0.530 216 L N -0.997 120.492 121.223 0.443 0.000 2.056 216 L HA -0.091 4.251 4.340 0.004 0.000 0.207 216 L C 1.964 178.857 176.870 0.039 0.000 1.078 216 L CA 1.852 56.799 54.840 0.178 0.000 0.749 216 L CB -1.036 41.060 42.059 0.062 0.000 0.901 216 L HN -0.061 nan 8.230 nan 0.000 0.433 217 F N -1.766 118.264 119.950 0.133 0.000 2.206 217 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 217 F C 2.220 178.089 175.800 0.115 0.000 1.090 217 F CA 1.448 59.497 58.000 0.082 0.000 1.323 217 F CB -0.488 38.550 39.000 0.063 0.000 1.028 217 F HN 0.161 nan 8.300 nan 0.000 0.492 218 F N 0.969 121.021 119.950 0.170 0.000 2.134 218 F HA -0.221 4.308 4.527 0.003 0.000 0.299 218 F C 2.541 178.369 175.800 0.048 0.000 1.097 218 F CA 1.629 59.682 58.000 0.089 0.000 1.264 218 F CB -0.752 38.278 39.000 0.050 0.000 1.001 218 F HN -0.055 nan 8.300 nan 0.000 0.479 219 Q N 0.277 120.021 119.800 -0.093 0.000 2.016 219 Q HA -0.167 4.176 4.340 0.004 0.000 0.200 219 Q C 2.308 178.102 176.000 -0.343 0.000 0.978 219 Q CA 2.687 58.189 55.803 -0.502 0.000 0.833 219 Q CB -0.691 27.565 28.738 -0.803 0.000 0.895 219 Q HN 0.560 nan 8.270 nan 0.000 0.427 220 T N -1.860 112.566 114.554 -0.214 0.000 2.915 220 T HA -0.053 4.300 4.350 0.004 0.000 0.269 220 T C 1.891 176.509 174.700 -0.136 0.000 1.071 220 T CA 1.598 63.587 62.100 -0.184 0.000 1.132 220 T CB -0.203 68.563 68.868 -0.169 0.000 0.878 220 T HN 0.295 nan 8.240 nan 0.000 0.479 221 S N -0.308 115.356 115.700 -0.059 0.000 2.506 221 S HA 0.438 4.910 4.470 0.004 0.000 0.219 221 S C 2.017 176.592 174.600 -0.041 0.000 1.031 221 S CA 0.217 58.411 58.200 -0.011 0.000 0.911 221 S CB -0.029 63.232 63.200 0.103 0.000 0.812 221 S HN 0.591 nan 8.310 nan 0.000 0.497 222 G N -0.295 108.445 108.800 -0.100 0.000 2.944 222 G HA2 0.215 4.177 3.960 0.004 0.000 0.223 222 G HA3 0.215 4.177 3.960 0.004 0.000 0.223 222 G C 0.960 175.726 174.900 -0.224 0.000 1.071 222 G CA -0.024 45.007 45.100 -0.115 0.000 0.806 222 G HN 0.543 nan 8.290 nan 0.000 0.538 223 H N 0.223 119.008 119.070 -0.474 0.000 2.320 223 H HA 0.269 4.827 4.556 0.005 0.000 0.318 223 H C 2.746 177.751 175.328 -0.539 0.000 1.098 223 H CA 0.805 56.554 56.048 -0.499 0.000 1.569 223 H CB 0.261 29.652 29.762 -0.618 0.000 1.506 223 H HN 0.149 nan 8.280 nan 0.000 0.632 224 A N 1.700 123.989 122.820 -0.885 0.000 1.892 224 A HA -0.123 4.200 4.320 0.004 0.000 0.218 224 A C -0.297 176.752 177.584 -0.891 0.000 1.188 224 A CA 1.907 53.053 52.037 -1.485 0.000 0.631 224 A CB -1.552 16.604 19.000 -1.406 0.000 0.822 224 A HN 0.435 nan 8.150 nan 0.000 0.447 225 P HA -0.155 nan 4.420 nan 0.000 0.215 225 P C 1.644 178.817 177.300 -0.211 0.000 1.153 225 P CA 1.271 64.211 63.100 -0.267 0.000 0.853 225 P CB -0.132 31.474 31.700 -0.157 0.000 0.788 226 M N -1.637 117.862 119.600 -0.169 0.000 2.175 226 M HA -0.068 4.414 4.480 0.004 0.000 0.264 226 M C 2.193 178.475 176.300 -0.031 0.000 1.063 226 M CA 1.485 56.773 55.300 -0.021 0.000 1.119 226 M CB -1.475 31.167 32.600 0.069 0.000 1.377 226 M HN -0.007 nan 8.290 nan 0.000 0.415 227 I N -0.186 120.295 120.570 -0.148 0.000 2.252 227 I HA -0.180 3.993 4.170 0.004 0.000 0.245 227 I C 2.549 178.716 176.117 0.084 0.000 1.102 227 I CA 1.296 62.591 61.300 -0.007 0.000 1.385 227 I CB -0.892 37.077 38.000 -0.052 0.000 1.064 227 I HN 0.321 nan 8.210 nan 0.000 0.414 228 G N 0.131 108.919 108.800 -0.020 0.000 2.422 228 G HA2 -0.224 3.738 3.960 0.004 0.000 0.218 228 G HA3 -0.224 3.738 3.960 0.004 0.000 0.218 228 G C 1.564 176.490 174.900 0.043 0.000 1.146 228 G CA 0.463 45.614 45.100 0.086 0.000 0.769 228 G HN 0.282 nan 8.290 nan 0.000 0.547 229 Q N 0.530 120.258 119.800 -0.120 0.000 2.123 229 Q HA 0.158 4.500 4.340 0.004 0.000 0.199 229 Q C 2.861 178.857 176.000 -0.006 0.000 0.966 229 Q CA 1.199 56.837 55.803 -0.274 0.000 0.845 229 Q CB -0.813 27.284 28.738 -1.069 0.000 0.907 229 Q HN 0.440 nan 8.270 nan 0.000 0.439 230 A N 0.835 123.711 122.820 0.094 0.000 1.877 230 A HA -0.115 4.208 4.320 0.004 0.000 0.216 230 A C 2.260 179.971 177.584 0.212 0.000 1.186 230 A CA 1.059 53.240 52.037 0.240 0.000 0.620 230 A CB -0.734 18.413 19.000 0.244 0.000 0.822 230 A HN 0.303 nan 8.150 nan 0.000 0.443 231 L N -1.524 119.852 121.223 0.254 0.000 2.046 231 L HA -0.214 4.128 4.340 0.004 0.000 0.208 231 L C 2.635 179.693 176.870 0.315 0.000 1.077 231 L CA 1.863 56.916 54.840 0.355 0.000 0.747 231 L CB -0.662 41.669 42.059 0.452 0.000 0.896 231 L HN 0.670 nan 8.230 nan 0.000 0.432 232 H N -0.154 119.038 119.070 0.204 0.000 2.267 232 H HA -0.223 4.335 4.556 0.004 0.000 0.297 232 H C 1.978 177.287 175.328 -0.032 0.000 1.080 232 H CA 2.116 58.238 56.048 0.122 0.000 1.278 232 H CB -0.317 29.345 29.762 -0.167 0.000 1.365 232 H HN 0.198 nan 8.280 nan 0.000 0.489 233 F N -0.199 119.726 119.950 -0.042 0.000 2.365 233 F HA 0.006 4.535 4.527 0.004 0.000 0.300 233 F C 2.867 178.561 175.800 -0.177 0.000 1.090 233 F CA 1.073 58.995 58.000 -0.131 0.000 1.408 233 F CB -0.094 38.888 39.000 -0.030 0.000 1.060 233 F HN 0.130 nan 8.300 nan 0.000 0.534 234 R N -1.011 119.429 120.500 -0.099 0.000 2.127 234 R HA -0.080 4.263 4.340 0.004 0.000 0.217 234 R C 1.205 177.100 176.300 -0.674 0.000 1.074 234 R CA 1.463 57.315 56.100 -0.413 0.000 0.991 234 R CB -0.097 29.832 30.300 -0.617 0.000 0.895 234 R HN 0.318 nan 8.270 nan 0.000 0.450 235 Y N -2.703 117.401 120.300 -0.325 0.000 2.526 235 Y HA 0.225 4.777 4.550 0.004 0.000 0.265 235 Y C 0.585 175.956 175.900 -0.881 0.000 1.092 235 Y CA -0.303 57.379 58.100 -0.696 0.000 1.277 235 Y CB 0.781 38.568 38.460 -1.123 0.000 1.228 235 Y HN -0.064 nan 8.280 nan 0.000 0.507 236 F N -1.986 117.935 119.950 -0.048 0.000 2.781 236 F HA 0.218 4.747 4.527 0.004 0.000 0.322 236 F C 0.749 176.392 175.800 -0.262 0.000 1.108 236 F CA -0.500 57.436 58.000 -0.108 0.000 1.179 236 F CB 0.005 39.001 39.000 -0.006 0.000 1.072 236 F HN -0.004 nan 8.300 nan 0.000 0.545 237 H N 1.094 119.914 119.070 -0.417 0.000 2.690 237 H HA 0.042 4.600 4.556 0.004 0.000 0.365 237 H C 1.376 176.689 175.328 -0.025 0.000 1.142 237 H CA 0.637 56.512 56.048 -0.289 0.000 1.417 237 H CB 1.588 31.214 29.762 -0.225 0.000 1.446 237 H HN 0.221 nan 8.280 nan 0.000 0.599 238 S N 2.222 117.653 115.700 -0.449 0.000 2.500 238 S HA -0.115 4.357 4.470 0.004 0.000 0.239 238 S C 0.459 175.005 174.600 -0.091 0.000 0.989 238 S CA 0.671 58.734 58.200 -0.228 0.000 0.951 238 S CB -0.117 62.934 63.200 -0.248 0.000 0.759 238 S HN 0.707 nan 8.310 nan 0.000 0.523 239 Q N -0.674 119.137 119.800 0.018 0.000 2.522 239 Q HA 0.471 4.814 4.340 0.004 0.000 0.285 239 Q C -1.490 174.657 176.000 0.245 0.000 0.982 239 Q CA -1.211 54.676 55.803 0.139 0.000 0.805 239 Q CB 1.101 29.922 28.738 0.137 0.000 1.457 239 Q HN 0.083 nan 8.270 nan 0.000 0.394 240 K N 1.695 122.181 120.400 0.145 0.000 2.322 240 K HA 0.421 4.743 4.320 0.004 0.000 0.283 240 K C -1.002 175.669 176.600 0.118 0.000 1.042 240 K CA -0.219 56.138 56.287 0.117 0.000 0.958 240 K CB 0.484 33.017 32.500 0.055 0.000 0.984 240 K HN 0.662 nan 8.250 nan 0.000 0.473 241 I N 4.950 125.579 120.570 0.100 0.000 2.719 241 I HA 0.125 4.298 4.170 0.004 0.000 0.275 241 I C 0.688 176.787 176.117 -0.030 0.000 1.228 241 I CA -0.432 60.882 61.300 0.023 0.000 1.035 241 I CB 1.461 39.443 38.000 -0.030 0.000 1.286 241 I HN 0.768 nan 8.210 nan 0.000 0.531 242 A N 2.917 125.726 122.820 -0.020 0.000 1.948 242 A HA -0.211 4.112 4.320 0.004 0.000 0.220 242 A C 2.408 179.958 177.584 -0.056 0.000 1.177 242 A CA 2.465 54.485 52.037 -0.029 0.000 0.636 242 A CB -0.392 18.596 19.000 -0.019 0.000 0.815 242 A HN 0.715 nan 8.150 nan 0.000 0.449 243 S N -0.072 115.582 115.700 -0.077 0.000 2.419 243 S HA 0.056 4.528 4.470 0.004 0.000 0.233 243 S C 1.971 176.470 174.600 -0.169 0.000 1.016 243 S CA 1.309 59.447 58.200 -0.104 0.000 0.974 243 S CB -0.536 62.605 63.200 -0.099 0.000 0.786 243 S HN 0.884 nan 8.310 nan 0.000 0.492 244 A N 1.483 124.161 122.820 -0.237 0.000 1.898 244 A HA 0.213 4.535 4.320 0.004 0.000 0.214 244 A C 2.388 179.906 177.584 -0.111 0.000 1.183 244 A CA 1.169 52.977 52.037 -0.382 0.000 0.622 244 A CB -1.001 17.411 19.000 -0.980 0.000 0.824 244 A HN 0.412 nan 8.150 nan 0.000 0.444 245 V N 0.322 120.224 119.914 -0.020 0.000 2.332 245 V HA -0.296 3.827 4.120 0.004 0.000 0.248 245 V C 2.530 178.664 176.094 0.067 0.000 1.055 245 V CA 2.418 64.773 62.300 0.091 0.000 1.038 245 V CB -0.710 31.134 31.823 0.033 0.000 0.651 245 V HN 0.749 nan 8.190 nan 0.000 0.450 246 E N 0.222 120.419 120.200 -0.006 0.000 2.047 246 E HA -0.265 4.087 4.350 0.004 0.000 0.191 246 E C 2.478 179.051 176.600 -0.046 0.000 0.987 246 E CA 1.343 57.735 56.400 -0.013 0.000 0.799 246 E CB -0.129 29.552 29.700 -0.033 0.000 0.752 246 E HN 0.491 nan 8.360 nan 0.000 0.449 247 R N -0.445 119.965 120.500 -0.150 0.000 2.094 247 R HA -0.220 4.123 4.340 0.004 0.000 0.239 247 R C 2.111 178.235 176.300 -0.295 0.000 1.137 247 R CA 2.135 58.058 56.100 -0.294 0.000 0.943 247 R CB -0.463 29.513 30.300 -0.540 0.000 0.850 247 R HN 0.295 nan 8.270 nan 0.000 0.433 248 Y N -0.042 120.269 120.300 0.017 0.000 2.263 248 Y HA -0.058 4.494 4.550 0.003 0.000 0.292 248 Y C 2.667 178.617 175.900 0.083 0.000 1.130 248 Y CA 1.481 59.616 58.100 0.059 0.000 1.179 248 Y CB -0.231 38.287 38.460 0.096 0.000 0.998 248 Y HN 0.123 nan 8.280 nan 0.000 0.532 249 T N -0.275 114.404 114.554 0.208 0.000 2.788 249 T HA -0.161 4.191 4.350 0.004 0.000 0.268 249 T C 1.158 175.956 174.700 0.164 0.000 1.044 249 T CA 1.661 63.871 62.100 0.183 0.000 1.139 249 T CB -0.326 68.627 68.868 0.142 0.000 0.867 249 T HN 0.297 nan 8.240 nan 0.000 0.454 250 D N 0.721 121.186 120.400 0.109 0.000 2.117 250 D HA -0.064 4.578 4.640 0.004 0.000 0.198 250 D C 2.208 178.583 176.300 0.126 0.000 0.982 250 D CA 0.926 54.988 54.000 0.104 0.000 0.828 250 D CB -0.319 40.510 40.800 0.048 0.000 0.967 250 D HN 0.365 nan 8.370 nan 0.000 0.464 251 E N 0.688 120.950 120.200 0.104 0.000 2.110 251 E HA -0.119 4.233 4.350 0.004 0.000 0.193 251 E C 1.962 178.658 176.600 0.161 0.000 0.988 251 E CA 0.707 57.177 56.400 0.117 0.000 0.804 251 E CB -0.206 29.554 29.700 0.101 0.000 0.745 251 E HN 0.034 nan 8.360 nan 0.000 0.458 252 V N 0.920 120.951 119.914 0.195 0.000 2.343 252 V HA -0.243 3.879 4.120 0.004 0.000 0.247 252 V C 2.463 178.757 176.094 0.334 0.000 1.051 252 V CA 2.232 64.677 62.300 0.243 0.000 1.036 252 V CB -0.524 31.473 31.823 0.290 0.000 0.654 252 V HN 0.264 nan 8.190 nan 0.000 0.451 253 R N -0.622 120.077 120.500 0.331 0.000 2.120 253 R HA -0.109 4.233 4.340 0.004 0.000 0.234 253 R C 2.578 179.067 176.300 0.316 0.000 1.123 253 R CA 0.973 57.316 56.100 0.406 0.000 0.975 253 R CB -0.338 30.197 30.300 0.391 0.000 0.866 253 R HN 0.365 nan 8.270 nan 0.000 0.446 254 R N 0.666 121.306 120.500 0.233 0.000 2.073 254 R HA -0.108 4.234 4.340 0.004 0.000 0.234 254 R C 2.163 178.575 176.300 0.186 0.000 1.134 254 R CA 1.383 57.599 56.100 0.193 0.000 0.952 254 R CB -0.451 29.942 30.300 0.154 0.000 0.850 254 R HN 0.091 nan 8.270 nan 0.000 0.433 255 V N 0.027 120.042 119.914 0.168 0.000 2.295 255 V HA -0.262 3.861 4.120 0.004 0.000 0.246 255 V C 1.974 178.085 176.094 0.029 0.000 1.049 255 V CA 1.691 64.084 62.300 0.156 0.000 1.024 255 V CB -0.671 31.137 31.823 -0.024 0.000 0.648 255 V HN 0.328 nan 8.190 nan 0.000 0.447 256 Y N 1.065 121.313 120.300 -0.087 0.000 2.403 256 Y HA -0.108 4.445 4.550 0.005 0.000 0.291 256 Y C 2.449 178.073 175.900 -0.460 0.000 1.143 256 Y CA 1.199 59.019 58.100 -0.466 0.000 1.257 256 Y CB -0.619 37.168 38.460 -1.121 0.000 0.984 256 Y HN 0.311 nan 8.280 nan 0.000 0.550 257 G N -0.875 107.924 108.800 -0.001 0.000 2.408 257 G HA2 -0.189 3.774 3.960 0.004 0.000 0.217 257 G HA3 -0.189 3.774 3.960 0.004 0.000 0.217 257 G C 1.685 176.667 174.900 0.136 0.000 1.150 257 G CA 1.145 46.359 45.100 0.191 0.000 0.776 257 G HN 0.267 nan 8.290 nan 0.000 0.542 258 V N 0.575 120.575 119.914 0.142 0.000 2.358 258 V HA -0.138 3.984 4.120 0.004 0.000 0.246 258 V C 2.995 179.191 176.094 0.171 0.000 1.047 258 V CA 1.347 63.741 62.300 0.157 0.000 1.035 258 V CB -0.274 31.665 31.823 0.194 0.000 0.658 258 V HN 0.240 nan 8.190 nan 0.000 0.452 259 V N 0.039 120.016 119.914 0.105 0.000 2.295 259 V HA -0.249 3.873 4.120 0.004 0.000 0.246 259 V C 2.545 178.492 176.094 -0.245 0.000 1.049 259 V CA 2.205 64.404 62.300 -0.170 0.000 1.024 259 V CB -0.613 30.930 31.823 -0.467 0.000 0.648 259 V HN 0.584 nan 8.190 nan 0.000 0.447 260 E N 0.271 120.412 120.200 -0.098 0.000 2.038 260 E HA -0.296 4.057 4.350 0.004 0.000 0.195 260 E C 2.059 178.651 176.600 -0.013 0.000 1.000 260 E CA 2.114 58.510 56.400 -0.006 0.000 0.803 260 E CB -0.462 29.372 29.700 0.222 0.000 0.750 260 E HN 0.444 nan 8.360 nan 0.000 0.448 261 M N 0.162 119.782 119.600 0.034 0.000 2.108 261 M HA -0.097 4.386 4.480 0.004 0.000 0.261 261 M C 2.002 178.298 176.300 -0.008 0.000 1.066 261 M CA 2.224 57.543 55.300 0.031 0.000 1.107 261 M CB -0.647 31.988 32.600 0.057 0.000 1.356 261 M HN 0.167 nan 8.290 nan 0.000 0.406 262 A N -0.129 122.680 122.820 -0.019 0.000 1.873 262 A HA -0.075 4.248 4.320 0.004 0.000 0.215 262 A C 2.185 179.667 177.584 -0.169 0.000 1.186 262 A CA 1.736 53.747 52.037 -0.043 0.000 0.616 262 A CB -1.091 17.928 19.000 0.031 0.000 0.823 262 A HN 0.583 nan 8.150 nan 0.000 0.442 263 L N -0.734 120.314 121.223 -0.292 0.000 2.083 263 L HA -0.192 4.150 4.340 0.004 0.000 0.209 263 L C 3.080 179.828 176.870 -0.203 0.000 1.083 263 L CA 0.965 55.601 54.840 -0.340 0.000 0.752 263 L CB -0.537 41.239 42.059 -0.471 0.000 0.899 263 L HN 0.451 nan 8.230 nan 0.000 0.433 264 A N -0.002 122.741 122.820 -0.129 0.000 1.877 264 A HA -0.215 4.107 4.320 0.004 0.000 0.216 264 A C 2.170 179.716 177.584 -0.063 0.000 1.186 264 A CA 1.606 53.597 52.037 -0.076 0.000 0.620 264 A CB -0.418 18.570 19.000 -0.020 0.000 0.822 264 A HN 0.443 nan 8.150 nan 0.000 0.443 265 E N -0.628 119.541 120.200 -0.052 0.000 2.153 265 E HA -0.171 4.182 4.350 0.004 0.000 0.194 265 E C 2.241 178.812 176.600 -0.049 0.000 0.988 265 E CA 0.749 57.129 56.400 -0.034 0.000 0.811 265 E CB -0.140 29.550 29.700 -0.016 0.000 0.746 265 E HN 0.381 nan 8.360 nan 0.000 0.466 266 R N 0.643 121.094 120.500 -0.082 0.000 2.092 266 R HA -0.097 4.246 4.340 0.004 0.000 0.231 266 R C 2.294 178.539 176.300 -0.093 0.000 1.119 266 R CA 1.006 57.053 56.100 -0.089 0.000 0.970 266 R CB -0.500 29.720 30.300 -0.133 0.000 0.864 266 R HN 0.116 nan 8.270 nan 0.000 0.440 267 R N 1.519 121.952 120.500 -0.112 0.000 2.081 267 R HA -0.125 4.217 4.340 0.004 0.000 0.235 267 R C 2.050 178.318 176.300 -0.053 0.000 1.131 267 R CA 1.752 57.785 56.100 -0.111 0.000 0.960 267 R CB -0.274 29.930 30.300 -0.159 0.000 0.856 267 R HN 0.263 nan 8.270 nan 0.000 0.436 268 E N -0.591 119.590 120.200 -0.032 0.000 2.273 268 E HA -0.223 4.130 4.350 0.004 0.000 0.198 268 E C 1.320 177.916 176.600 -0.006 0.000 1.002 268 E CA 1.171 57.570 56.400 -0.002 0.000 0.828 268 E CB -0.010 29.692 29.700 0.002 0.000 0.747 268 E HN 0.551 nan 8.360 nan 0.000 0.491 269 A N 0.539 123.345 122.820 -0.023 0.000 1.887 269 A HA -0.012 4.310 4.320 0.004 0.000 0.210 269 A C 1.973 179.537 177.584 -0.033 0.000 1.221 269 A CA 0.352 52.374 52.037 -0.024 0.000 0.635 269 A CB -0.489 18.494 19.000 -0.028 0.000 0.881 269 A HN 0.318 nan 8.150 nan 0.000 0.456 270 L N 0.345 121.538 121.223 -0.051 0.000 2.189 270 L HA -0.140 4.203 4.340 0.004 0.000 0.214 270 L C 2.177 179.017 176.870 -0.051 0.000 1.097 270 L CA 1.417 56.214 54.840 -0.073 0.000 0.764 270 L CB -0.418 41.587 42.059 -0.091 0.000 0.900 270 L HN 0.190 nan 8.230 nan 0.000 0.436 271 V N 0.212 120.122 119.914 -0.006 0.000 2.222 271 V HA -0.365 3.758 4.120 0.004 0.000 0.240 271 V C 2.475 178.584 176.094 0.025 0.000 1.040 271 V CA 2.320 64.643 62.300 0.039 0.000 0.988 271 V CB -0.736 31.122 31.823 0.058 0.000 0.633 271 V HN 0.669 nan 8.190 nan 0.000 0.452 272 M N -0.206 119.404 119.600 0.016 0.000 2.623 272 M HA -0.153 4.329 4.480 0.004 0.000 0.258 272 M C 1.728 178.025 176.300 -0.006 0.000 1.067 272 M CA 2.071 57.378 55.300 0.010 0.000 1.068 272 M CB -0.666 31.939 32.600 0.008 0.000 1.409 272 M HN 0.470 nan 8.290 nan 0.000 0.504 273 E N 0.972 121.157 120.200 -0.025 0.000 2.190 273 E HA 0.172 4.525 4.350 0.004 0.000 0.191 273 E C 0.521 177.076 176.600 -0.075 0.000 0.978 273 E CA 0.231 56.603 56.400 -0.048 0.000 0.839 273 E CB 0.450 30.112 29.700 -0.063 0.000 0.787 273 E HN 0.601 nan 8.360 nan 0.000 0.473 292 S N -0.749 114.911 115.700 -0.067 0.000 3.859 292 S HA -0.187 4.285 4.470 0.004 0.000 0.678 292 S C 0.396 175.007 174.600 0.020 0.000 1.658 292 S CA 0.919 59.142 58.200 0.037 0.000 1.761 292 S CB -0.441 62.867 63.200 0.180 0.000 0.350 292 S HN 0.654 nan 8.310 nan 0.000 1.312 293 R N -0.487 120.005 120.500 -0.013 0.000 2.123 293 R HA 0.226 4.568 4.340 0.004 0.000 0.209 293 R C 0.466 176.643 176.300 -0.204 0.000 1.078 293 R CA 0.839 56.839 56.100 -0.167 0.000 1.028 293 R CB -0.024 30.074 30.300 -0.336 0.000 0.939 293 R HN 0.460 nan 8.270 nan 0.000 0.463 294 F N 0.722 120.676 119.950 0.007 0.000 2.759 294 F HA 0.198 4.729 4.527 0.006 0.000 0.322 294 F C 0.615 176.494 175.800 0.132 0.000 1.199 294 F CA -0.805 57.172 58.000 -0.038 0.000 1.272 294 F CB 0.005 38.880 39.000 -0.208 0.000 1.467 294 F HN -0.047 nan 8.300 nan 0.000 0.561 295 F N 0.033 120.087 119.950 0.172 0.000 2.749 295 F HA 0.125 4.655 4.527 0.006 0.000 0.300 295 F C 0.994 176.900 175.800 0.176 0.000 1.103 295 F CA 0.579 58.664 58.000 0.141 0.000 1.342 295 F CB 0.313 39.362 39.000 0.081 0.000 1.098 295 F HN -0.037 nan 8.300 nan 0.000 0.586 296 D N -1.166 119.440 120.400 0.343 0.000 2.479 296 D HA 0.060 4.703 4.640 0.004 0.000 0.218 296 D C -0.693 175.845 176.300 0.397 0.000 1.177 296 D CA 0.114 54.296 54.000 0.302 0.000 0.830 296 D CB -0.073 40.889 40.800 0.271 0.000 1.014 296 D HN 0.064 nan 8.370 nan 0.000 0.503 297 Y N 1.132 121.521 120.300 0.148 0.000 2.299 297 Y HA 0.296 4.848 4.550 0.003 0.000 0.326 297 Y C -1.782 173.971 175.900 -0.245 0.000 1.164 297 Y CA -2.506 55.612 58.100 0.030 0.000 1.234 297 Y CB 0.341 38.862 38.460 0.101 0.000 1.219 297 Y HN -0.195 nan 8.280 nan 0.000 0.497 298 P HA -0.041 nan 4.420 nan 0.000 0.261 298 P C -1.104 175.730 177.300 -0.778 0.000 1.173 298 P CA 0.472 63.010 63.100 -0.936 0.000 0.760 298 P CB 0.332 31.563 31.700 -0.780 0.000 0.783 299 V N 4.923 124.271 119.914 -0.943 0.000 2.588 299 V HA 0.478 4.601 4.120 0.004 0.000 0.304 299 V C -0.743 174.905 176.094 -0.742 0.000 1.042 299 V CA -0.347 61.572 62.300 -0.635 0.000 0.877 299 V CB 1.386 32.988 31.823 -0.369 0.000 0.996 299 V HN 0.592 nan 8.190 nan 0.000 0.425 300 W N 3.800 125.073 121.300 -0.045 0.000 2.820 300 W HA 0.571 5.234 4.660 0.005 0.000 0.350 300 W C 0.940 177.367 176.519 -0.154 0.000 1.116 300 W CA -0.781 56.552 57.345 -0.021 0.000 1.146 300 W CB 1.575 31.040 29.460 0.008 0.000 1.433 300 W HN 0.369 nan 8.180 nan 0.000 0.561 301 L N 1.165 122.427 121.223 0.066 0.000 2.093 301 L HA -0.025 4.317 4.340 0.004 0.000 0.208 301 L C 0.303 177.111 176.870 -0.103 0.000 1.085 301 L CA 0.932 55.592 54.840 -0.301 0.000 0.755 301 L CB -0.637 40.989 42.059 -0.721 0.000 0.904 301 L HN 0.154 nan 8.230 nan 0.000 0.435 302 V N -1.348 118.590 119.914 0.040 0.000 2.841 302 V HA 0.525 4.648 4.120 0.004 0.000 0.310 302 V C 0.650 176.788 176.094 0.073 0.000 1.090 302 V CA -0.519 61.829 62.300 0.080 0.000 0.930 302 V CB 1.367 33.262 31.823 0.120 0.000 1.014 302 V HN 0.322 nan 8.190 nan 0.000 0.425 303 G N 2.661 111.492 108.800 0.052 0.000 2.321 303 G HA2 -0.270 3.692 3.960 0.004 0.000 0.287 303 G HA3 -0.270 3.692 3.960 0.004 0.000 0.287 303 G C 0.122 175.055 174.900 0.055 0.000 1.018 303 G CA 0.719 45.836 45.100 0.029 0.000 0.855 303 G HN 1.210 nan 8.290 nan 0.000 0.507 304 D N -1.561 118.900 120.400 0.101 0.000 2.733 304 D HA -0.194 4.448 4.640 0.004 0.000 0.232 304 D C 0.738 177.184 176.300 0.243 0.000 1.161 304 D CA 1.972 56.069 54.000 0.163 0.000 0.653 304 D CB -0.695 40.153 40.800 0.079 0.000 1.052 304 D HN 1.225 nan 8.370 nan 0.000 0.424 305 K N -1.341 119.165 120.400 0.176 0.000 2.551 305 K HA 0.560 4.883 4.320 0.004 0.000 0.269 305 K C -0.932 175.341 176.600 -0.544 0.000 0.949 305 K CA -1.323 54.906 56.287 -0.097 0.000 0.849 305 K CB 1.587 34.030 32.500 -0.095 0.000 1.411 305 K HN -0.009 nan 8.250 nan 0.000 0.432 306 L N 2.422 122.964 121.223 -1.134 0.000 2.513 306 L HA 0.239 4.582 4.340 0.004 0.000 0.272 306 L C -0.458 176.096 176.870 -0.527 0.000 1.187 306 L CA 1.375 55.446 54.840 -1.281 0.000 0.895 306 L CB 0.513 41.792 42.059 -1.299 0.000 1.147 306 L HN 0.939 nan 8.230 nan 0.000 0.483 307 T N 1.627 115.991 114.554 -0.318 0.000 2.804 307 T HA 0.393 4.746 4.350 0.004 0.000 0.290 307 T C 1.319 175.989 174.700 -0.049 0.000 1.099 307 T CA -0.188 61.851 62.100 -0.102 0.000 1.011 307 T CB 0.577 69.472 68.868 0.044 0.000 1.291 307 T HN 0.637 nan 8.240 nan 0.000 0.523 308 I N -0.751 119.826 120.570 0.012 0.000 2.700 308 I HA 0.128 4.300 4.170 0.004 0.000 0.261 308 I C 2.424 178.609 176.117 0.112 0.000 1.219 308 I CA 1.164 62.470 61.300 0.010 0.000 1.463 308 I CB -0.891 37.085 38.000 -0.041 0.000 1.092 308 I HN 0.665 nan 8.210 nan 0.000 0.452 309 A N 1.701 124.637 122.820 0.194 0.000 1.969 309 A HA -0.167 4.155 4.320 0.004 0.000 0.218 309 A C 1.991 179.838 177.584 0.439 0.000 1.169 309 A CA 1.911 54.149 52.037 0.335 0.000 0.635 309 A CB -0.505 18.703 19.000 0.347 0.000 0.810 309 A HN 0.532 nan 8.150 nan 0.000 0.445 310 D N 0.160 120.747 120.400 0.312 0.000 2.110 310 D HA -0.047 4.596 4.640 0.004 0.000 0.202 310 D C 2.018 178.410 176.300 0.154 0.000 0.975 310 D CA 1.076 55.306 54.000 0.383 0.000 0.839 310 D CB -0.379 40.593 40.800 0.288 0.000 0.996 310 D HN 0.416 nan 8.370 nan 0.000 0.464 311 L N 1.381 122.622 121.223 0.030 0.000 2.127 311 L HA -0.173 4.169 4.340 0.004 0.000 0.211 311 L C 2.650 179.564 176.870 0.074 0.000 1.089 311 L CA 0.984 55.813 54.840 -0.018 0.000 0.757 311 L CB -0.551 41.469 42.059 -0.065 0.000 0.899 311 L HN -0.030 nan 8.230 nan 0.000 0.434 312 A N -0.289 122.612 122.820 0.135 0.000 2.024 312 A HA -0.201 4.122 4.320 0.004 0.000 0.220 312 A C 1.954 179.618 177.584 0.133 0.000 1.164 312 A CA 1.600 53.696 52.037 0.099 0.000 0.643 312 A CB -0.681 18.330 19.000 0.018 0.000 0.806 312 A HN 0.373 nan 8.150 nan 0.000 0.451 313 F N -1.031 119.011 119.950 0.152 0.000 2.473 313 F HA -0.008 4.520 4.527 0.002 0.000 0.294 313 F C 2.260 178.185 175.800 0.208 0.000 1.103 313 F CA 0.750 58.882 58.000 0.220 0.000 1.442 313 F CB -0.381 38.737 39.000 0.197 0.000 1.097 313 F HN -0.004 nan 8.300 nan 0.000 0.547 314 V N 1.392 121.419 119.914 0.189 0.000 2.231 314 V HA -0.300 3.822 4.120 0.004 0.000 0.250 314 V C -0.252 175.910 176.094 0.112 0.000 1.058 314 V CA 2.376 64.717 62.300 0.069 0.000 1.022 314 V CB -1.864 29.933 31.823 -0.043 0.000 0.640 314 V HN 0.189 nan 8.190 nan 0.000 0.445 315 P HA -0.156 nan 4.420 nan 0.000 0.215 315 P C 1.270 178.529 177.300 -0.067 0.000 1.153 315 P CA 1.690 64.769 63.100 -0.035 0.000 0.853 315 P CB -0.137 31.523 31.700 -0.067 0.000 0.788 316 W N -0.339 121.087 121.300 0.211 0.000 2.436 316 W HA 0.014 4.676 4.660 0.003 0.000 0.284 316 W C 2.141 178.856 176.519 0.325 0.000 1.225 316 W CA 0.742 58.227 57.345 0.232 0.000 1.271 316 W CB -1.360 28.218 29.460 0.196 0.000 1.114 316 W HN -0.010 nan 8.180 nan 0.000 0.559 317 N N 0.329 119.375 118.700 0.576 0.000 2.149 317 N HA -0.197 4.545 4.740 0.004 0.000 0.188 317 N C 1.040 176.725 175.510 0.292 0.000 1.019 317 N CA 1.308 54.661 53.050 0.505 0.000 0.857 317 N CB -0.541 38.184 38.487 0.397 0.000 0.997 317 N HN 0.349 nan 8.380 nan 0.000 0.426 318 N N 0.304 119.114 118.700 0.182 0.000 2.573 318 N HA -0.067 4.676 4.740 0.004 0.000 0.187 318 N C 1.275 176.840 175.510 0.091 0.000 1.107 318 N CA 0.430 53.534 53.050 0.090 0.000 0.918 318 N CB 0.359 38.843 38.487 -0.005 0.000 0.966 318 N HN 0.202 nan 8.380 nan 0.000 0.448 319 V N -2.949 117.054 119.914 0.148 0.000 3.604 319 V HA 0.108 4.230 4.120 0.004 0.000 0.277 319 V C 1.805 178.027 176.094 0.212 0.000 1.399 319 V CA -0.125 62.263 62.300 0.146 0.000 1.034 319 V CB -0.136 31.753 31.823 0.110 0.000 0.824 319 V HN 0.076 nan 8.190 nan 0.000 0.439 320 V N 0.933 121.006 119.914 0.265 0.000 2.867 320 V HA -0.226 3.896 4.120 0.004 0.000 0.260 320 V C 2.102 178.316 176.094 0.199 0.000 1.099 320 V CA 2.334 64.795 62.300 0.267 0.000 1.122 320 V CB -1.659 30.348 31.823 0.305 0.000 0.708 320 V HN 0.773 nan 8.190 nan 0.000 0.490 321 D N 0.794 121.290 120.400 0.160 0.000 2.218 321 D HA -0.216 4.427 4.640 0.004 0.000 0.204 321 D C 2.086 178.474 176.300 0.145 0.000 0.976 321 D CA 1.140 55.218 54.000 0.129 0.000 0.853 321 D CB -0.494 40.365 40.800 0.098 0.000 0.939 321 D HN 0.437 nan 8.370 nan 0.000 0.481 322 R N 0.304 120.906 120.500 0.171 0.000 2.237 322 R HA 0.066 4.408 4.340 0.004 0.000 0.219 322 R C 1.485 177.970 176.300 0.308 0.000 1.080 322 R CA 1.088 57.316 56.100 0.213 0.000 0.995 322 R CB -0.433 29.977 30.300 0.184 0.000 0.875 322 R HN 0.529 nan 8.270 nan 0.000 0.462 323 I N -4.089 116.629 120.570 0.247 0.000 3.877 323 I HA 0.447 4.619 4.170 0.004 0.000 0.332 323 I C 0.618 176.829 176.117 0.157 0.000 1.525 323 I CA 0.042 61.467 61.300 0.209 0.000 1.146 323 I CB 0.791 38.923 38.000 0.219 0.000 1.137 323 I HN 0.116 nan 8.210 nan 0.000 0.424 324 G N 2.081 110.968 108.800 0.144 0.000 2.179 324 G HA2 -0.251 3.712 3.960 0.004 0.000 0.260 324 G HA3 -0.251 3.712 3.960 0.004 0.000 0.260 324 G C 0.095 175.058 174.900 0.105 0.000 0.977 324 G CA 0.073 45.238 45.100 0.108 0.000 0.641 324 G HN 0.488 nan 8.290 nan 0.000 0.533 325 I N 1.192 121.840 120.570 0.130 0.000 2.352 325 I HA 0.198 4.371 4.170 0.004 0.000 0.290 325 I C 0.512 176.683 176.117 0.090 0.000 1.036 325 I CA -0.243 61.135 61.300 0.129 0.000 1.336 325 I CB 1.217 39.314 38.000 0.162 0.000 1.407 325 I HN 0.239 nan 8.210 nan 0.000 0.497 326 N N 6.775 125.509 118.700 0.057 0.000 2.609 326 N HA 0.315 5.058 4.740 0.004 0.000 0.234 326 N C 1.038 176.560 175.510 0.020 0.000 1.001 326 N CA -0.390 52.674 53.050 0.023 0.000 0.926 326 N CB 0.757 39.234 38.487 -0.017 0.000 1.130 326 N HN 0.599 nan 8.380 nan 0.000 0.510 327 I N 2.645 123.260 120.570 0.076 0.000 2.163 327 I HA -0.313 3.859 4.170 0.004 0.000 0.243 327 I C 2.509 178.675 176.117 0.082 0.000 1.085 327 I CA 1.164 62.561 61.300 0.161 0.000 1.347 327 I CB -0.147 37.970 38.000 0.195 0.000 1.044 327 I HN 0.619 nan 8.210 nan 0.000 0.408 328 K N 1.348 121.683 120.400 -0.109 0.000 2.059 328 K HA -0.227 4.095 4.320 0.004 0.000 0.212 328 K C 2.015 178.438 176.600 -0.296 0.000 1.050 328 K CA 1.897 57.849 56.287 -0.558 0.000 0.927 328 K CB -0.114 31.923 32.500 -0.772 0.000 0.714 328 K HN 0.283 nan 8.250 nan 0.000 0.447 329 I N 0.183 120.635 120.570 -0.197 0.000 2.339 329 I HA -0.160 4.012 4.170 0.004 0.000 0.245 329 I C 2.043 178.044 176.117 -0.193 0.000 1.096 329 I CA 1.029 62.232 61.300 -0.161 0.000 1.408 329 I CB -0.133 37.788 38.000 -0.131 0.000 1.092 329 I HN 0.227 nan 8.210 nan 0.000 0.423 330 E N 0.468 120.504 120.200 -0.274 0.000 2.112 330 E HA -0.049 4.303 4.350 0.004 0.000 0.190 330 E C -0.158 175.882 176.600 -0.933 0.000 0.979 330 E CA 1.019 57.036 56.400 -0.639 0.000 0.814 330 E CB 0.183 29.393 29.700 -0.816 0.000 0.762 330 E HN 0.346 nan 8.360 nan 0.000 0.460 331 F N -0.447 119.519 119.950 0.027 0.000 2.769 331 F HA 0.284 4.814 4.527 0.005 0.000 0.358 331 F C -2.183 173.679 175.800 0.104 0.000 1.285 331 F CA -2.154 55.888 58.000 0.069 0.000 1.199 331 F CB 1.536 40.591 39.000 0.091 0.000 1.558 331 F HN -0.151 nan 8.300 nan 0.000 0.583 332 P HA -0.229 nan 4.420 nan 0.000 0.217 332 P C 1.602 179.038 177.300 0.228 0.000 1.158 332 P CA 1.694 64.912 63.100 0.196 0.000 0.887 332 P CB 0.397 32.186 31.700 0.148 0.000 0.792 333 E N -0.715 119.577 120.200 0.154 0.000 2.077 333 E HA -0.098 4.255 4.350 0.004 0.000 0.193 333 E C 2.120 178.798 176.600 0.129 0.000 0.989 333 E CA 0.922 57.360 56.400 0.063 0.000 0.800 333 E CB -0.991 28.690 29.700 -0.032 0.000 0.746 333 E HN 0.100 nan 8.360 nan 0.000 0.452 334 V N 0.997 121.036 119.914 0.209 0.000 2.407 334 V HA -0.256 3.867 4.120 0.004 0.000 0.248 334 V C 2.196 178.551 176.094 0.436 0.000 1.055 334 V CA 1.653 64.159 62.300 0.344 0.000 1.049 334 V CB -0.650 31.391 31.823 0.363 0.000 0.662 334 V HN 0.230 nan 8.190 nan 0.000 0.455 335 Y N 1.419 121.853 120.300 0.224 0.000 2.145 335 Y HA -0.258 4.295 4.550 0.004 0.000 0.286 335 Y C 2.461 178.427 175.900 0.110 0.000 1.145 335 Y CA 1.956 60.148 58.100 0.153 0.000 1.148 335 Y CB -0.248 38.276 38.460 0.106 0.000 0.981 335 Y HN 0.169 nan 8.280 nan 0.000 0.507 336 K N -1.123 119.304 120.400 0.044 0.000 2.057 336 K HA -0.209 4.113 4.320 0.004 0.000 0.206 336 K C 1.871 178.467 176.600 -0.007 0.000 1.050 336 K CA 1.649 57.874 56.287 -0.104 0.000 0.935 336 K CB -0.708 31.792 32.500 0.001 0.000 0.715 336 K HN 0.513 nan 8.250 nan 0.000 0.439 337 W N 1.340 122.582 121.300 -0.097 0.000 2.354 337 W HA -0.210 4.450 4.660 0.001 0.000 0.315 337 W C 2.284 178.802 176.519 -0.001 0.000 1.206 337 W CA 1.946 59.239 57.345 -0.086 0.000 1.290 337 W CB -0.882 28.515 29.460 -0.106 0.000 1.152 337 W HN -0.062 nan 8.180 nan 0.000 0.489 338 T N 0.477 115.030 114.554 -0.000 0.000 2.867 338 T HA -0.131 4.221 4.350 0.004 0.000 0.268 338 T C 1.935 176.519 174.700 -0.193 0.000 1.057 338 T CA 1.468 63.438 62.100 -0.216 0.000 1.136 338 T CB -0.331 68.504 68.868 -0.055 0.000 0.874 338 T HN -0.106 nan 8.240 nan 0.000 0.466 339 K N 0.417 120.652 120.400 -0.275 0.000 2.148 339 K HA -0.030 4.293 4.320 0.004 0.000 0.204 339 K C 2.096 178.556 176.600 -0.234 0.000 1.050 339 K CA 1.036 57.114 56.287 -0.348 0.000 0.942 339 K CB -0.495 31.644 32.500 -0.603 0.000 0.724 339 K HN 0.527 nan 8.250 nan 0.000 0.446 340 H N 0.219 119.204 119.070 -0.141 0.000 2.389 340 H HA 0.038 4.597 4.556 0.005 0.000 0.299 340 H C 2.101 177.434 175.328 0.007 0.000 1.081 340 H CA 1.286 57.294 56.048 -0.066 0.000 1.345 340 H CB 0.085 29.793 29.762 -0.089 0.000 1.393 340 H HN 0.164 nan 8.280 nan 0.000 0.520 341 M N -0.644 119.022 119.600 0.109 0.000 2.200 341 M HA -0.116 4.367 4.480 0.004 0.000 0.265 341 M C 2.178 178.457 176.300 -0.035 0.000 1.066 341 M CA 0.951 56.269 55.300 0.030 0.000 1.127 341 M CB -0.027 32.517 32.600 -0.092 0.000 1.379 341 M HN 0.105 nan 8.290 nan 0.000 0.420 342 M N -0.138 119.420 119.600 -0.069 0.000 2.279 342 M HA -0.121 4.361 4.480 0.004 0.000 0.264 342 M C 1.836 178.101 176.300 -0.058 0.000 1.062 342 M CA 1.581 56.834 55.300 -0.078 0.000 1.099 342 M CB -1.014 31.529 32.600 -0.096 0.000 1.394 342 M HN 0.259 nan 8.290 nan 0.000 0.426 343 R N -0.257 120.218 120.500 -0.041 0.000 2.276 343 R HA 0.075 4.418 4.340 0.004 0.000 0.203 343 R C 0.435 176.728 176.300 -0.011 0.000 1.017 343 R CA 0.042 56.126 56.100 -0.027 0.000 1.010 343 R CB 0.007 30.295 30.300 -0.020 0.000 0.900 343 R HN 0.372 nan 8.270 nan 0.000 0.469 344 R N 1.288 121.782 120.500 -0.009 0.000 2.489 344 R HA 0.023 4.365 4.340 0.004 0.000 0.287 344 R C -1.803 174.482 176.300 -0.025 0.000 1.053 344 R CA -1.392 54.699 56.100 -0.015 0.000 1.036 344 R CB 0.335 30.618 30.300 -0.029 0.000 0.966 344 R HN -0.089 nan 8.270 nan 0.000 0.432 345 P HA -0.228 nan 4.420 nan 0.000 0.216 345 P C 0.919 178.210 177.300 -0.016 0.000 1.153 345 P CA 1.586 64.677 63.100 -0.016 0.000 0.858 345 P CB 0.203 31.897 31.700 -0.011 0.000 0.789 346 A N -0.909 121.897 122.820 -0.024 0.000 1.930 346 A HA -0.128 4.194 4.320 0.004 0.000 0.217 346 A C 2.303 179.878 177.584 -0.016 0.000 1.175 346 A CA 1.572 53.598 52.037 -0.019 0.000 0.627 346 A CB -1.614 17.359 19.000 -0.046 0.000 0.815 346 A HN 0.033 nan 8.150 nan 0.000 0.443 347 V N 0.213 120.106 119.914 -0.035 0.000 2.307 347 V HA -0.252 3.870 4.120 0.004 0.000 0.245 347 V C 2.403 178.473 176.094 -0.040 0.000 1.045 347 V CA 1.966 64.241 62.300 -0.041 0.000 1.024 347 V CB -0.677 31.110 31.823 -0.059 0.000 0.651 347 V HN 0.575 nan 8.190 nan 0.000 0.449 348 I N 0.098 120.644 120.570 -0.040 0.000 2.208 348 I HA -0.299 3.874 4.170 0.004 0.000 0.245 348 I C 2.588 178.690 176.117 -0.025 0.000 1.097 348 I CA 1.988 63.262 61.300 -0.045 0.000 1.363 348 I CB -0.453 37.526 38.000 -0.036 0.000 1.051 348 I HN 0.309 nan 8.210 nan 0.000 0.413 349 K N 1.520 121.920 120.400 0.000 0.000 2.032 349 K HA -0.229 4.093 4.320 0.004 0.000 0.209 349 K C 2.204 178.842 176.600 0.064 0.000 1.048 349 K CA 1.772 58.075 56.287 0.027 0.000 0.927 349 K CB -0.170 32.352 32.500 0.037 0.000 0.712 349 K HN 0.290 nan 8.250 nan 0.000 0.441 350 A N 0.913 123.784 122.820 0.084 0.000 1.902 350 A HA -0.104 4.218 4.320 0.004 0.000 0.217 350 A C 2.011 179.683 177.584 0.147 0.000 1.181 350 A CA 1.204 53.339 52.037 0.164 0.000 0.623 350 A CB -0.486 18.604 19.000 0.150 0.000 0.818 350 A HN 0.300 nan 8.150 nan 0.000 0.443 351 L N -0.410 120.790 121.223 -0.039 0.000 2.201 351 L HA -0.062 4.280 4.340 0.004 0.000 0.212 351 L C 2.358 179.121 176.870 -0.179 0.000 1.105 351 L CA 1.487 56.150 54.840 -0.295 0.000 0.775 351 L CB -0.528 41.333 42.059 -0.330 0.000 0.913 351 L HN 0.307 nan 8.230 nan 0.000 0.440 352 R N -0.329 120.148 120.500 -0.039 0.000 2.323 352 R HA 0.197 4.540 4.340 0.004 0.000 0.198 352 R C 1.080 177.427 176.300 0.079 0.000 0.988 352 R CA 0.606 56.702 56.100 -0.007 0.000 1.041 352 R CB -0.210 30.086 30.300 -0.006 0.000 0.926 352 R HN 0.356 nan 8.270 nan 0.000 0.476 353 G N 1.454 110.372 108.800 0.197 0.000 2.225 353 G HA2 -0.287 3.676 3.960 0.004 0.000 0.264 353 G HA3 -0.287 3.676 3.960 0.004 0.000 0.264 353 G C -0.368 174.650 174.900 0.197 0.000 1.060 353 G CA 0.225 45.511 45.100 0.309 0.000 0.833 353 G HN 0.415 nan 8.290 nan 0.000 0.498 354 E N 0.000 120.281 120.200 0.135 0.000 2.725 354 E HA 0.000 4.352 4.350 0.004 0.000 0.291 354 E CA 0.000 56.430 56.400 0.051 0.000 0.976 354 E CB 0.000 29.717 29.700 0.028 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440