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 1i1r_1_B DATA FIRST_RESID 6 DATA SEQUENCE EFEKDLLIQR LNWMLWVIDE CFRDLcYRTG IcKGILEPAA IFHLKLPAIN DATA SEQUENCE DTDHcGLIGF NETScLKKLA DGFFEFEVLF KFLTTEFGKS VINVDVMELL DATA SEQUENCE TKTLGWDIQE ELNKLTKTHY SPPKFDRGLL GRLQGLKYWV RHFASFYVLS DATA SEQUENCE AMEKFAGQAV RVLDSIP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.723 176.600 0.205 0.000 1.382 6 E CA 0.000 56.472 56.400 0.121 0.000 0.976 6 E CB 0.000 29.749 29.700 0.082 0.000 0.812 7 F N 1.973 121.940 119.950 0.030 0.000 2.487 7 F HA 0.172 4.699 4.527 0.001 0.000 0.364 7 F C 0.540 176.360 175.800 0.032 0.000 1.126 7 F CA -0.253 57.768 58.000 0.035 0.000 1.135 7 F CB 0.520 39.543 39.000 0.038 0.000 1.127 7 F HN 0.083 nan 8.300 nan 0.000 0.559 8 E N 6.594 126.782 120.200 -0.020 0.000 1.892 8 E HA -0.004 4.346 4.350 -0.000 0.000 0.271 8 E C 0.801 177.198 176.600 -0.339 0.000 1.146 8 E CA -0.158 56.158 56.400 -0.141 0.000 1.096 8 E CB 0.594 30.270 29.700 -0.039 0.000 1.155 8 E HN 0.749 nan 8.360 nan 0.000 0.458 9 K N 0.922 121.020 120.400 -0.503 0.000 2.026 9 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 9 K C 1.207 177.669 176.600 -0.230 0.000 1.048 9 K CA 1.191 57.186 56.287 -0.487 0.000 0.929 9 K CB 0.120 32.373 32.500 -0.411 0.000 0.713 9 K HN 0.225 nan 8.250 nan 0.000 0.439 10 D N 0.946 121.256 120.400 -0.150 0.000 2.116 10 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 10 D C 1.809 178.065 176.300 -0.073 0.000 0.998 10 D CA 0.917 54.865 54.000 -0.087 0.000 0.836 10 D CB -0.214 40.549 40.800 -0.061 0.000 0.951 10 D HN 0.007 nan 8.370 nan 0.000 0.449 11 L N 0.540 121.716 121.223 -0.078 0.000 2.083 11 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 11 L C 2.166 179.008 176.870 -0.048 0.000 1.083 11 L CA 1.257 56.066 54.840 -0.052 0.000 0.752 11 L CB -0.373 41.663 42.059 -0.040 0.000 0.899 11 L HN 0.047 nan 8.230 nan 0.000 0.433 12 L N -1.147 120.023 121.223 -0.088 0.000 2.131 12 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 12 L C 2.498 179.336 176.870 -0.054 0.000 1.092 12 L CA 1.329 56.120 54.840 -0.081 0.000 0.759 12 L CB -0.520 41.463 42.059 -0.127 0.000 0.903 12 L HN 0.304 nan 8.230 nan 0.000 0.435 13 I N -0.482 120.057 120.570 -0.051 0.000 2.315 13 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 13 I C 2.591 178.723 176.117 0.025 0.000 1.117 13 I CA 1.103 62.396 61.300 -0.011 0.000 1.404 13 I CB -0.162 37.826 38.000 -0.020 0.000 1.071 13 I HN 0.336 nan 8.210 nan 0.000 0.419 14 Q N 0.306 120.116 119.800 0.016 0.000 2.170 14 Q HA -0.181 4.159 4.340 -0.000 0.000 0.203 14 Q C 2.307 178.373 176.000 0.109 0.000 0.976 14 Q CA 1.216 57.044 55.803 0.041 0.000 0.858 14 Q CB -0.077 28.660 28.738 -0.002 0.000 0.907 14 Q HN 0.503 nan 8.270 nan 0.000 0.433 15 R N 0.187 120.745 120.500 0.095 0.000 2.073 15 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 15 R C 2.286 178.655 176.300 0.116 0.000 1.120 15 R CA 0.820 57.013 56.100 0.154 0.000 0.967 15 R CB -0.213 30.123 30.300 0.059 0.000 0.862 15 R HN 0.208 nan 8.270 nan 0.000 0.436 16 L N 0.985 122.243 121.223 0.059 0.000 2.046 16 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 16 L C 1.839 178.796 176.870 0.145 0.000 1.077 16 L CA 1.036 55.924 54.840 0.080 0.000 0.747 16 L CB -0.424 41.683 42.059 0.079 0.000 0.896 16 L HN 0.212 nan 8.230 nan 0.000 0.432 17 N N -0.922 117.876 118.700 0.163 0.000 2.270 17 N HA -0.209 4.531 4.740 -0.000 0.000 0.181 17 N C 1.493 177.199 175.510 0.326 0.000 1.016 17 N CA 0.982 54.160 53.050 0.212 0.000 0.870 17 N CB -0.299 38.296 38.487 0.181 0.000 0.979 17 N HN 0.418 nan 8.380 nan 0.000 0.431 18 W N 2.179 123.524 121.300 0.075 0.000 2.379 18 W HA 0.023 4.681 4.660 -0.002 0.000 0.307 18 W C 2.236 178.813 176.519 0.096 0.000 1.200 18 W CA 0.888 58.264 57.345 0.053 0.000 1.297 18 W CB -0.840 28.595 29.460 -0.043 0.000 1.140 18 W HN -0.023 nan 8.180 nan 0.000 0.507 19 M N -0.025 119.585 119.600 0.016 0.000 2.108 19 M HA -0.246 4.234 4.480 -0.000 0.000 0.261 19 M C 2.097 178.430 176.300 0.055 0.000 1.066 19 M CA 2.038 57.265 55.300 -0.122 0.000 1.107 19 M CB -0.574 32.005 32.600 -0.035 0.000 1.356 19 M HN 0.090 nan 8.290 nan 0.000 0.406 20 L N -0.806 120.507 121.223 0.151 0.000 2.046 20 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 20 L C 2.497 179.469 176.870 0.170 0.000 1.077 20 L CA 1.367 56.300 54.840 0.156 0.000 0.747 20 L CB -0.985 41.167 42.059 0.155 0.000 0.896 20 L HN 0.641 nan 8.230 nan 0.000 0.432 21 W N 0.654 121.992 121.300 0.063 0.000 2.333 21 W HA -0.207 4.454 4.660 0.002 0.000 0.316 21 W C 2.289 178.819 176.519 0.018 0.000 1.215 21 W CA 1.902 59.290 57.345 0.071 0.000 1.278 21 W CB -0.511 29.037 29.460 0.147 0.000 1.154 21 W HN -0.067 nan 8.180 nan 0.000 0.486 22 V N 1.512 121.613 119.914 0.310 0.000 2.332 22 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 22 V C 2.468 178.554 176.094 -0.013 0.000 1.055 22 V CA 1.756 64.122 62.300 0.109 0.000 1.038 22 V CB -0.963 30.774 31.823 -0.143 0.000 0.651 22 V HN 0.066 nan 8.190 nan 0.000 0.450 23 I N 0.504 121.065 120.570 -0.015 0.000 2.127 23 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 23 I C 2.416 178.494 176.117 -0.065 0.000 1.075 23 I CA 2.441 63.686 61.300 -0.091 0.000 1.334 23 I CB -1.195 36.803 38.000 -0.004 0.000 1.040 23 I HN 0.416 nan 8.210 nan 0.000 0.405 24 D N 0.740 121.163 120.400 0.038 0.000 2.149 24 D HA -0.222 4.417 4.640 -0.000 0.000 0.198 24 D C 2.149 178.456 176.300 0.011 0.000 0.990 24 D CA 1.314 55.354 54.000 0.066 0.000 0.839 24 D CB 0.048 40.793 40.800 -0.091 0.000 0.948 24 D HN 0.310 nan 8.370 nan 0.000 0.460 25 E N -1.067 119.112 120.200 -0.035 0.000 2.204 25 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 25 E C 2.042 178.597 176.600 -0.075 0.000 0.989 25 E CA 0.636 57.028 56.400 -0.012 0.000 0.824 25 E CB 0.049 29.804 29.700 0.092 0.000 0.756 25 E HN 0.410 nan 8.360 nan 0.000 0.477 26 C N -0.277 118.867 119.300 -0.260 0.000 2.466 26 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 26 C C 2.216 176.992 174.990 -0.357 0.000 1.288 26 C CA 0.148 58.769 59.018 -0.662 0.000 1.722 26 C CB -0.971 26.004 27.740 -1.276 0.000 2.017 26 C HN 0.423 nan 8.230 nan 0.000 0.488 27 F N 1.185 121.010 119.950 -0.208 0.000 2.069 27 F HA -0.184 4.344 4.527 0.001 0.000 0.298 27 F C 2.785 178.596 175.800 0.018 0.000 1.113 27 F CA 1.537 59.501 58.000 -0.059 0.000 1.214 27 F CB -0.333 38.629 39.000 -0.064 0.000 0.978 27 F HN 0.134 nan 8.300 nan 0.000 0.474 28 R N -0.102 120.518 120.500 0.200 0.000 2.083 28 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 28 R C 1.786 178.188 176.300 0.170 0.000 1.137 28 R CA 1.943 58.128 56.100 0.142 0.000 0.951 28 R CB -0.665 29.674 30.300 0.065 0.000 0.851 28 R HN 0.252 nan 8.270 nan 0.000 0.434 29 D N 0.434 120.924 120.400 0.149 0.000 2.117 29 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 29 D C 1.795 178.264 176.300 0.282 0.000 0.987 29 D CA 0.710 54.833 54.000 0.206 0.000 0.829 29 D CB 0.027 40.965 40.800 0.229 0.000 0.961 29 D HN 0.026 nan 8.370 nan 0.000 0.460 30 L N 0.342 121.762 121.223 0.328 0.000 2.046 30 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 30 L C 2.428 179.385 176.870 0.145 0.000 1.077 30 L CA 1.545 56.541 54.840 0.260 0.000 0.747 30 L CB -0.981 41.297 42.059 0.366 0.000 0.896 30 L HN 0.383 nan 8.230 nan 0.000 0.432 31 c N -0.677 118.044 118.600 0.202 0.000 2.429 31 c HA -0.252 4.318 4.570 -0.000 0.000 0.277 31 c C 2.811 176.983 174.090 0.137 0.000 1.262 31 c CA 1.010 57.431 56.329 0.153 0.000 1.733 31 c CB -1.115 41.492 42.510 0.162 0.000 2.010 31 c HN 0.657 nan 8.230 nan 0.000 0.483 32 Y N 1.750 122.086 120.300 0.060 0.000 2.133 32 Y HA -0.059 4.490 4.550 -0.002 0.000 0.287 32 Y C 2.620 178.542 175.900 0.037 0.000 1.134 32 Y CA 2.093 60.221 58.100 0.047 0.000 1.133 32 Y CB -0.415 38.076 38.460 0.051 0.000 0.987 32 Y HN 0.263 nan 8.280 nan 0.000 0.502 33 R N -1.605 119.002 120.500 0.178 0.000 2.193 33 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 33 R C 1.848 178.134 176.300 -0.024 0.000 1.055 33 R CA 1.408 57.539 56.100 0.051 0.000 0.995 33 R CB -0.188 30.180 30.300 0.114 0.000 0.893 33 R HN 0.231 nan 8.270 nan 0.000 0.459 34 T N -1.696 112.829 114.554 -0.048 0.000 2.978 34 T HA 0.200 4.550 4.350 -0.000 0.000 0.248 34 T C 1.184 175.955 174.700 0.118 0.000 1.018 34 T CA 0.854 62.935 62.100 -0.031 0.000 1.026 34 T CB 0.653 69.269 68.868 -0.420 0.000 1.032 34 T HN 0.499 nan 8.240 nan 0.000 0.485 35 G N 1.550 110.381 108.800 0.052 0.000 2.268 35 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.240 35 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.240 35 G C 0.263 175.195 174.900 0.054 0.000 1.010 35 G CA -0.010 45.127 45.100 0.061 0.000 0.618 35 G HN 0.555 nan 8.290 nan 0.000 0.516 36 I N 2.425 123.022 120.570 0.046 0.000 2.460 36 I HA 0.286 4.456 4.170 -0.000 0.000 0.297 36 I C 0.493 176.600 176.117 -0.016 0.000 1.139 36 I CA -0.295 60.977 61.300 -0.048 0.000 1.340 36 I CB -0.077 37.867 38.000 -0.093 0.000 1.444 36 I HN 0.188 nan 8.210 nan 0.000 0.557 37 c N 4.962 123.545 118.600 -0.028 0.000 2.456 37 c HA 0.321 4.891 4.570 -0.000 0.000 0.325 37 c C 0.476 174.617 174.090 0.086 0.000 1.217 37 c CA -1.301 55.069 56.329 0.069 0.000 1.687 37 c CB 1.332 43.868 42.510 0.043 0.000 2.270 37 c HN 0.629 nan 8.230 nan 0.000 0.499 38 K N 1.478 121.976 120.400 0.163 0.000 2.437 38 K HA 0.329 4.648 4.320 -0.000 0.000 0.277 38 K C 1.298 177.917 176.600 0.032 0.000 1.073 38 K CA 1.598 57.944 56.287 0.099 0.000 1.105 38 K CB -0.453 31.887 32.500 -0.265 0.000 0.881 38 K HN 1.202 nan 8.250 nan 0.000 0.475 39 G N 3.851 112.692 108.800 0.069 0.000 2.180 39 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 39 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 39 G C 0.576 175.477 174.900 0.002 0.000 0.989 39 G CA 0.802 45.916 45.100 0.024 0.000 0.692 39 G HN 0.671 nan 8.290 nan 0.000 0.526 40 I N -2.012 118.554 120.570 -0.006 0.000 4.338 40 I HA 0.395 4.565 4.170 -0.000 0.000 0.315 40 I C 0.194 176.295 176.117 -0.026 0.000 1.262 40 I CA 0.140 61.432 61.300 -0.013 0.000 1.298 40 I CB 0.967 38.962 38.000 -0.008 0.000 1.257 40 I HN 0.136 nan 8.210 nan 0.000 0.444 41 L N 1.821 123.013 121.223 -0.053 0.000 2.588 41 L HA 0.357 4.697 4.340 -0.000 0.000 0.256 41 L C -0.835 175.925 176.870 -0.183 0.000 1.083 41 L CA -0.062 54.732 54.840 -0.077 0.000 0.909 41 L CB 0.705 42.741 42.059 -0.038 0.000 1.121 41 L HN 0.005 nan 8.230 nan 0.000 0.470 42 E N 3.779 123.842 120.200 -0.229 0.000 2.250 42 E HA 0.555 4.905 4.350 -0.000 0.000 0.265 42 E C -2.329 174.019 176.600 -0.419 0.000 1.033 42 E CA -1.901 54.215 56.400 -0.474 0.000 0.888 42 E CB 0.664 30.193 29.700 -0.286 0.000 1.151 42 E HN 0.382 nan 8.360 nan 0.000 0.412 43 P HA 0.060 nan 4.420 nan 0.000 0.271 43 P C -1.281 175.753 177.300 -0.444 0.000 1.218 43 P CA -0.191 62.462 63.100 -0.745 0.000 0.780 43 P CB 0.646 31.412 31.700 -1.556 0.000 0.901 44 A N 1.799 124.417 122.820 -0.337 0.000 2.736 44 A HA 0.628 4.948 4.320 -0.000 0.000 0.335 44 A C 0.048 177.554 177.584 -0.129 0.000 1.446 44 A CA -0.270 51.684 52.037 -0.137 0.000 1.028 44 A CB -0.677 18.300 19.000 -0.038 0.000 1.154 44 A HN 0.729 nan 8.150 nan 0.000 0.507 45 A N 1.857 124.603 122.820 -0.123 0.000 2.609 45 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 45 A C -0.838 176.760 177.584 0.024 0.000 1.096 45 A CA -0.566 51.462 52.037 -0.015 0.000 0.684 45 A CB 0.708 19.684 19.000 -0.040 0.000 1.282 45 A HN 0.556 nan 8.150 nan 0.000 0.412 46 I N 1.673 122.293 120.570 0.082 0.000 2.322 46 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 46 I C -0.338 175.832 176.117 0.089 0.000 1.060 46 I CA 0.112 61.471 61.300 0.099 0.000 1.309 46 I CB 0.203 38.304 38.000 0.168 0.000 1.415 46 I HN 0.618 nan 8.210 nan 0.000 0.492 47 F N 6.207 126.031 119.950 -0.209 0.000 2.578 47 F HA -0.047 4.480 4.527 -0.000 0.000 0.381 47 F C 1.249 176.949 175.800 -0.166 0.000 1.069 47 F CA 0.508 58.267 58.000 -0.402 0.000 1.231 47 F CB 0.233 38.995 39.000 -0.396 0.000 1.086 47 F HN 0.575 nan 8.300 nan 0.000 0.564 48 H N 6.502 125.619 119.070 0.079 0.000 3.109 48 H HA 0.300 4.855 4.556 -0.000 0.000 0.248 48 H C -1.222 174.093 175.328 -0.021 0.000 1.177 48 H CA -0.034 56.019 56.048 0.008 0.000 0.977 48 H CB 0.368 30.140 29.762 0.017 0.000 2.165 48 H HN 0.504 nan 8.280 nan 0.000 0.693 49 L N 2.383 123.642 121.223 0.059 0.000 2.436 49 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 49 L C -0.642 176.184 176.870 -0.072 0.000 0.974 49 L CA -0.961 53.888 54.840 0.015 0.000 0.826 49 L CB 1.933 44.009 42.059 0.028 0.000 1.291 49 L HN 0.151 nan 8.230 nan 0.000 0.406 50 K N 4.755 125.106 120.400 -0.081 0.000 2.447 50 K HA 0.393 4.713 4.320 -0.000 0.000 0.281 50 K C -1.401 175.142 176.600 -0.094 0.000 1.031 50 K CA 0.086 56.308 56.287 -0.109 0.000 1.019 50 K CB 0.533 32.980 32.500 -0.088 0.000 0.918 50 K HN 0.478 nan 8.250 nan 0.000 0.476 51 L N 4.091 125.249 121.223 -0.107 0.000 2.386 51 L HA 0.445 4.785 4.340 -0.000 0.000 0.271 51 L C -2.098 174.715 176.870 -0.094 0.000 0.993 51 L CA -2.761 52.037 54.840 -0.070 0.000 0.819 51 L CB 2.014 44.062 42.059 -0.019 0.000 1.294 51 L HN 0.684 nan 8.230 nan 0.000 0.414 52 P HA 0.166 nan 4.420 nan 0.000 0.264 52 P C -1.050 176.177 177.300 -0.121 0.000 1.183 52 P CA -0.005 62.910 63.100 -0.309 0.000 0.763 52 P CB 0.895 32.087 31.700 -0.847 0.000 0.807 53 A N 3.833 126.701 122.820 0.081 0.000 2.555 53 A HA 0.443 4.763 4.320 -0.000 0.000 0.297 53 A C -0.538 177.174 177.584 0.213 0.000 1.060 53 A CA -0.741 51.444 52.037 0.246 0.000 0.710 53 A CB 1.021 20.069 19.000 0.080 0.000 1.282 53 A HN 0.364 nan 8.150 nan 0.000 0.399 54 I N 3.203 123.864 120.570 0.151 0.000 2.598 54 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 54 I C 0.052 176.161 176.117 -0.014 0.000 1.140 54 I CA 0.189 61.489 61.300 0.000 0.000 1.420 54 I CB -0.244 37.681 38.000 -0.127 0.000 1.387 54 I HN 0.587 nan 8.210 nan 0.000 0.553 55 N N 5.401 124.081 118.700 -0.034 0.000 2.530 55 N HA 0.258 4.998 4.740 -0.000 0.000 0.283 55 N C 0.545 175.992 175.510 -0.105 0.000 1.238 55 N CA -0.613 52.401 53.050 -0.061 0.000 0.971 55 N CB 1.117 39.564 38.487 -0.066 0.000 1.195 55 N HN 0.406 nan 8.380 nan 0.000 0.583 56 D N -0.275 120.046 120.400 -0.131 0.000 2.289 56 D HA -0.075 4.565 4.640 -0.000 0.000 0.207 56 D C 1.437 177.472 176.300 -0.443 0.000 0.966 56 D CA 1.074 54.956 54.000 -0.197 0.000 0.868 56 D CB -0.019 40.706 40.800 -0.125 0.000 0.943 56 D HN 0.623 nan 8.370 nan 0.000 0.514 57 T N -1.231 113.131 114.554 -0.319 0.000 3.051 57 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 57 T C 1.159 175.663 174.700 -0.327 0.000 1.127 57 T CA 0.727 62.624 62.100 -0.338 0.000 1.107 57 T CB 0.069 68.867 68.868 -0.116 0.000 0.898 57 T HN -0.077 nan 8.240 nan 0.000 0.517 58 D N 0.694 120.947 120.400 -0.246 0.000 2.350 58 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 58 D C -0.030 176.260 176.300 -0.016 0.000 1.031 58 D CA 0.099 54.050 54.000 -0.082 0.000 0.861 58 D CB -0.259 40.516 40.800 -0.041 0.000 0.926 58 D HN 0.536 nan 8.370 nan 0.000 0.520 59 H N -0.193 118.896 119.070 0.032 0.000 2.499 59 H HA -0.182 4.373 4.556 -0.000 0.000 0.321 59 H C 0.801 176.222 175.328 0.154 0.000 1.026 59 H CA 0.236 56.322 56.048 0.063 0.000 1.077 59 H CB -1.775 28.002 29.762 0.025 0.000 1.612 59 H HN 0.259 nan 8.280 nan 0.000 0.374 60 c N 0.553 119.273 118.600 0.200 0.000 3.183 60 c HA 0.347 4.916 4.570 -0.000 0.000 0.285 60 c C 1.820 176.002 174.090 0.153 0.000 1.313 60 c CA 0.500 57.001 56.329 0.288 0.000 1.711 60 c CB -0.513 42.067 42.510 0.117 0.000 2.135 60 c HN 0.831 nan 8.230 nan 0.000 0.651 61 G N 0.044 108.905 108.800 0.101 0.000 2.580 61 G HA2 0.416 4.376 3.960 -0.000 0.000 0.278 61 G HA3 0.416 4.376 3.960 -0.000 0.000 0.278 61 G C 0.805 175.702 174.900 -0.006 0.000 1.212 61 G CA -0.464 44.636 45.100 0.001 0.000 0.939 61 G HN 0.329 nan 8.290 nan 0.000 0.513 62 L N -0.629 120.556 121.223 -0.063 0.000 2.129 62 L HA -0.011 4.329 4.340 -0.000 0.000 0.212 62 L C 0.873 177.772 176.870 0.048 0.000 1.087 62 L CA 1.007 55.815 54.840 -0.054 0.000 0.757 62 L CB -0.438 41.588 42.059 -0.055 0.000 0.896 62 L HN 0.272 nan 8.230 nan 0.000 0.434 63 I N 0.085 120.695 120.570 0.067 0.000 2.312 63 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 63 I C 0.993 177.188 176.117 0.130 0.000 1.008 63 I CA -0.022 61.329 61.300 0.085 0.000 1.226 63 I CB 1.149 39.183 38.000 0.056 0.000 1.371 63 I HN 0.220 nan 8.210 nan 0.000 0.468 64 G N 4.942 113.822 108.800 0.133 0.000 2.141 64 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 64 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 64 G C 0.084 175.088 174.900 0.173 0.000 0.982 64 G CA -0.514 44.659 45.100 0.121 0.000 0.662 64 G HN 0.504 nan 8.290 nan 0.000 0.527 65 F N 2.129 122.105 119.950 0.044 0.000 2.535 65 F HA 0.496 5.024 4.527 0.001 0.000 0.332 65 F C 0.492 176.305 175.800 0.022 0.000 1.208 65 F CA -0.131 57.897 58.000 0.047 0.000 1.330 65 F CB 0.623 39.642 39.000 0.032 0.000 1.167 65 F HN 0.669 nan 8.300 nan 0.000 0.597 66 N N 0.968 119.025 118.700 -1.071 0.000 4.389 66 N HA 0.069 4.809 4.740 -0.000 0.000 0.182 66 N C -0.469 174.532 175.510 -0.848 0.000 1.101 66 N CA -0.476 52.083 53.050 -0.820 0.000 1.036 66 N CB 0.225 38.504 38.487 -0.346 0.000 1.596 66 N HN 0.604 nan 8.380 nan 0.000 0.880 67 E N 0.697 120.418 120.200 -0.797 0.000 2.108 67 E HA -0.290 4.060 4.350 -0.000 0.000 0.203 67 E C 0.837 177.289 176.600 -0.247 0.000 1.022 67 E CA 2.685 58.847 56.400 -0.396 0.000 0.823 67 E CB -0.175 29.402 29.700 -0.204 0.000 0.744 67 E HN 0.780 nan 8.360 nan 0.000 0.456 68 T N 0.408 114.827 114.554 -0.224 0.000 2.450 68 T HA -0.321 4.028 4.350 -0.000 0.000 0.250 68 T C 2.011 176.629 174.700 -0.136 0.000 1.264 68 T CA 1.935 63.938 62.100 -0.160 0.000 1.191 68 T CB -0.781 68.015 68.868 -0.120 0.000 0.862 68 T HN 0.180 nan 8.240 nan 0.000 0.411 69 S N -0.396 115.248 115.700 -0.093 0.000 2.370 69 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 69 S C 2.395 176.982 174.600 -0.022 0.000 1.033 69 S CA 1.574 59.761 58.200 -0.022 0.000 1.011 69 S CB -0.949 62.294 63.200 0.071 0.000 0.852 69 S HN 0.653 nan 8.310 nan 0.000 0.457 70 c N 0.795 119.376 118.600 -0.033 0.000 2.489 70 c HA 0.132 4.702 4.570 -0.000 0.000 0.279 70 c C 2.426 176.524 174.090 0.013 0.000 1.266 70 c CA 0.666 57.008 56.329 0.023 0.000 1.707 70 c CB -1.585 41.010 42.510 0.141 0.000 2.059 70 c HN 0.565 nan 8.230 nan 0.000 0.481 71 L N 1.617 122.836 121.223 -0.005 0.000 2.129 71 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 71 L C 2.578 179.432 176.870 -0.027 0.000 1.087 71 L CA 1.712 56.558 54.840 0.010 0.000 0.757 71 L CB -1.063 40.969 42.059 -0.044 0.000 0.896 71 L HN 0.360 nan 8.230 nan 0.000 0.434 72 K N 0.015 120.353 120.400 -0.102 0.000 2.063 72 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 72 K C 2.226 178.819 176.600 -0.010 0.000 1.048 72 K CA 1.488 57.694 56.287 -0.136 0.000 0.928 72 K CB 0.022 32.422 32.500 -0.167 0.000 0.713 72 K HN 0.130 nan 8.250 nan 0.000 0.442 73 K N 0.964 121.372 120.400 0.014 0.000 2.031 73 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 73 K C 2.232 178.907 176.600 0.125 0.000 1.049 73 K CA 0.992 57.316 56.287 0.061 0.000 0.939 73 K CB -0.340 32.188 32.500 0.046 0.000 0.717 73 K HN 0.100 nan 8.250 nan 0.000 0.438 74 L N 0.114 121.380 121.223 0.071 0.000 2.012 74 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 74 L C 2.497 179.444 176.870 0.128 0.000 1.073 74 L CA 1.530 56.412 54.840 0.070 0.000 0.748 74 L CB -0.812 41.328 42.059 0.135 0.000 0.891 74 L HN 0.282 nan 8.230 nan 0.000 0.431 75 A N -0.025 122.902 122.820 0.178 0.000 1.858 75 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 75 A C 1.953 179.675 177.584 0.230 0.000 1.190 75 A CA 2.049 54.217 52.037 0.219 0.000 0.617 75 A CB -0.619 18.527 19.000 0.244 0.000 0.827 75 A HN 0.377 nan 8.150 nan 0.000 0.443 76 D N -0.311 120.192 120.400 0.171 0.000 2.104 76 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 76 D C 2.084 178.339 176.300 -0.076 0.000 0.994 76 D CA 1.621 55.700 54.000 0.132 0.000 0.830 76 D CB -0.826 40.006 40.800 0.054 0.000 0.959 76 D HN 0.443 nan 8.370 nan 0.000 0.452 77 G N -0.100 108.501 108.800 -0.331 0.000 2.421 77 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 77 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 77 G C 1.600 175.783 174.900 -1.195 0.000 1.171 77 G CA 0.199 44.705 45.100 -0.991 0.000 0.775 77 G HN 0.259 nan 8.290 nan 0.000 0.543 78 F N -0.317 119.261 119.950 -0.620 0.000 2.269 78 F HA 0.045 4.571 4.527 -0.001 0.000 0.301 78 F C 2.319 177.891 175.800 -0.381 0.000 1.082 78 F CA 0.502 58.195 58.000 -0.511 0.000 1.360 78 F CB -0.174 38.651 39.000 -0.291 0.000 1.041 78 F HN 0.087 nan 8.300 nan 0.000 0.512 79 F N 0.178 120.101 119.950 -0.045 0.000 2.234 79 F HA -0.106 4.421 4.527 0.001 0.000 0.296 79 F C 2.207 177.995 175.800 -0.020 0.000 1.089 79 F CA 1.001 58.983 58.000 -0.030 0.000 1.343 79 F CB -0.427 38.549 39.000 -0.040 0.000 1.040 79 F HN -0.103 nan 8.300 nan 0.000 0.498 80 E N -0.425 119.795 120.200 0.034 0.000 2.268 80 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 80 E C 1.781 178.439 176.600 0.098 0.000 0.995 80 E CA 0.570 56.962 56.400 -0.014 0.000 0.836 80 E CB -0.138 29.471 29.700 -0.153 0.000 0.763 80 E HN 0.309 nan 8.360 nan 0.000 0.491 81 F N 1.691 121.611 119.950 -0.049 0.000 2.407 81 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 81 F C 2.237 178.083 175.800 0.076 0.000 1.097 81 F CA 0.962 58.912 58.000 -0.083 0.000 1.422 81 F CB -0.665 38.329 39.000 -0.010 0.000 1.067 81 F HN 0.147 nan 8.300 nan 0.000 0.539 82 E N -0.210 120.215 120.200 0.376 0.000 2.085 82 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 82 E C 2.131 178.955 176.600 0.373 0.000 0.994 82 E CA 1.740 58.373 56.400 0.388 0.000 0.801 82 E CB -0.981 28.919 29.700 0.333 0.000 0.743 82 E HN 0.176 nan 8.360 nan 0.000 0.453 83 V N 1.669 121.751 119.914 0.280 0.000 2.392 83 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 83 V C 2.473 178.655 176.094 0.147 0.000 1.059 83 V CA 1.670 64.064 62.300 0.158 0.000 1.051 83 V CB -0.464 31.262 31.823 -0.161 0.000 0.658 83 V HN 0.314 nan 8.190 nan 0.000 0.455 84 L N -1.612 119.656 121.223 0.076 0.000 2.056 84 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 84 L C 2.382 179.291 176.870 0.065 0.000 1.078 84 L CA 1.737 56.578 54.840 0.001 0.000 0.749 84 L CB -0.670 41.266 42.059 -0.205 0.000 0.901 84 L HN 0.246 nan 8.230 nan 0.000 0.433 85 F N 0.447 120.452 119.950 0.093 0.000 2.269 85 F HA -0.180 4.346 4.527 -0.001 0.000 0.301 85 F C 2.532 178.384 175.800 0.086 0.000 1.082 85 F CA 0.936 58.966 58.000 0.050 0.000 1.360 85 F CB -0.091 38.914 39.000 0.009 0.000 1.041 85 F HN -0.021 nan 8.300 nan 0.000 0.512 86 K N -0.391 120.198 120.400 0.314 0.000 2.062 86 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 86 K C 1.896 178.621 176.600 0.208 0.000 1.051 86 K CA 1.329 57.760 56.287 0.240 0.000 0.941 86 K CB -0.373 32.291 32.500 0.274 0.000 0.719 86 K HN 0.193 nan 8.250 nan 0.000 0.440 87 F N 1.502 121.511 119.950 0.098 0.000 2.134 87 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 87 F C 1.690 177.538 175.800 0.081 0.000 1.097 87 F CA 1.056 59.091 58.000 0.058 0.000 1.264 87 F CB -0.149 38.867 39.000 0.026 0.000 1.001 87 F HN -0.117 nan 8.300 nan 0.000 0.479 88 L N 0.401 121.677 121.223 0.089 0.000 2.083 88 L HA -0.171 4.168 4.340 -0.000 0.000 0.209 88 L C 2.519 179.453 176.870 0.107 0.000 1.083 88 L CA 2.093 57.002 54.840 0.115 0.000 0.752 88 L CB -1.717 40.495 42.059 0.255 0.000 0.899 88 L HN 0.171 nan 8.230 nan 0.000 0.433 89 T N -1.226 113.383 114.554 0.092 0.000 2.720 89 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 89 T C 1.790 176.474 174.700 -0.026 0.000 1.037 89 T CA 1.893 64.027 62.100 0.055 0.000 1.144 89 T CB -0.243 68.657 68.868 0.054 0.000 0.864 89 T HN 0.369 nan 8.240 nan 0.000 0.444 90 T N 1.862 116.354 114.554 -0.103 0.000 2.746 90 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 90 T C 1.948 176.487 174.700 -0.267 0.000 1.039 90 T CA 0.931 62.930 62.100 -0.168 0.000 1.142 90 T CB -0.132 68.615 68.868 -0.203 0.000 0.866 90 T HN 0.342 nan 8.240 nan 0.000 0.444 91 E N 0.185 120.135 120.200 -0.417 0.000 2.112 91 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 91 E C 1.351 177.536 176.600 -0.692 0.000 0.979 91 E CA 0.884 56.912 56.400 -0.620 0.000 0.814 91 E CB -0.088 29.084 29.700 -0.880 0.000 0.762 91 E HN 0.581 nan 8.360 nan 0.000 0.460 92 F N -0.729 119.150 119.950 -0.118 0.000 2.746 92 F HA 0.294 4.821 4.527 0.001 0.000 0.313 92 F C 2.110 177.884 175.800 -0.043 0.000 1.095 92 F CA 0.094 58.056 58.000 -0.063 0.000 1.224 92 F CB -0.027 38.940 39.000 -0.055 0.000 1.060 92 F HN 0.001 nan 8.300 nan 0.000 0.584 93 G N 1.156 110.008 108.800 0.087 0.000 2.545 93 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 93 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 93 G C 1.617 176.540 174.900 0.039 0.000 1.126 93 G CA 1.095 46.225 45.100 0.050 0.000 0.754 93 G HN 0.307 nan 8.290 nan 0.000 0.583 94 K N 0.300 120.712 120.400 0.020 0.000 2.418 94 K HA 0.079 4.399 4.320 -0.000 0.000 0.195 94 K C 2.219 178.841 176.600 0.037 0.000 1.035 94 K CA 1.062 57.360 56.287 0.018 0.000 1.003 94 K CB 0.276 32.774 32.500 -0.003 0.000 0.793 94 K HN 0.467 nan 8.250 nan 0.000 0.494 95 S N -1.003 114.738 115.700 0.068 0.000 2.632 95 S HA 0.167 4.636 4.470 -0.000 0.000 0.237 95 S C 0.228 174.889 174.600 0.102 0.000 1.037 95 S CA -0.634 57.616 58.200 0.083 0.000 1.009 95 S CB 0.659 63.918 63.200 0.099 0.000 0.974 95 S HN -0.110 nan 8.310 nan 0.000 0.544 96 V N 2.950 122.934 119.914 0.118 0.000 2.483 96 V HA 0.465 4.585 4.120 -0.000 0.000 0.297 96 V C -0.313 175.825 176.094 0.073 0.000 1.027 96 V CA -0.947 61.412 62.300 0.098 0.000 0.855 96 V CB 1.576 33.453 31.823 0.091 0.000 0.995 96 V HN 0.424 nan 8.190 nan 0.000 0.424 97 I N 5.505 126.120 120.570 0.075 0.000 2.710 97 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 97 I C 1.054 177.211 176.117 0.067 0.000 1.181 97 I CA 0.374 61.715 61.300 0.068 0.000 1.430 97 I CB 0.117 38.159 38.000 0.070 0.000 1.367 97 I HN 0.796 nan 8.210 nan 0.000 0.577 98 N N 2.777 121.511 118.700 0.056 0.000 2.828 98 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 98 N C 0.838 176.275 175.510 -0.122 0.000 1.044 98 N CA 0.967 54.035 53.050 0.029 0.000 0.851 98 N CB -1.281 37.318 38.487 0.187 0.000 1.136 98 N HN 0.483 nan 8.380 nan 0.000 0.572 99 V N 0.862 120.726 119.914 -0.083 0.000 2.515 99 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 99 V C 2.205 178.212 176.094 -0.145 0.000 1.058 99 V CA 2.231 64.452 62.300 -0.131 0.000 1.064 99 V CB -0.396 31.425 31.823 -0.004 0.000 0.675 99 V HN 0.423 nan 8.190 nan 0.000 0.461 100 D N 1.839 122.196 120.400 -0.071 0.000 2.311 100 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 100 D C 1.608 177.856 176.300 -0.088 0.000 0.972 100 D CA 1.681 55.651 54.000 -0.050 0.000 0.887 100 D CB -0.437 40.356 40.800 -0.011 0.000 0.915 100 D HN 0.547 nan 8.370 nan 0.000 0.497 101 V N -3.704 116.116 119.914 -0.157 0.000 3.578 101 V HA 0.223 4.343 4.120 -0.000 0.000 0.290 101 V C 1.860 177.744 176.094 -0.349 0.000 1.376 101 V CA -0.271 61.929 62.300 -0.167 0.000 1.083 101 V CB 0.136 31.928 31.823 -0.051 0.000 0.911 101 V HN -0.108 nan 8.190 nan 0.000 0.433 102 M N 2.039 121.304 119.600 -0.559 0.000 2.229 102 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 102 M C 2.231 178.134 176.300 -0.662 0.000 1.063 102 M CA 1.959 56.684 55.300 -0.958 0.000 1.114 102 M CB -0.997 30.500 32.600 -1.838 0.000 1.387 102 M HN 0.798 nan 8.290 nan 0.000 0.420 103 E N -0.253 119.776 120.200 -0.285 0.000 2.268 103 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 103 E C 1.969 178.551 176.600 -0.030 0.000 0.995 103 E CA 0.893 57.302 56.400 0.015 0.000 0.836 103 E CB -0.397 29.371 29.700 0.114 0.000 0.763 103 E HN 0.449 nan 8.360 nan 0.000 0.491 104 L N 0.409 121.578 121.223 -0.090 0.000 2.221 104 L HA 0.038 4.377 4.340 -0.000 0.000 0.202 104 L C 2.555 179.380 176.870 -0.076 0.000 1.074 104 L CA 0.183 54.994 54.840 -0.048 0.000 0.795 104 L CB -0.176 41.889 42.059 0.009 0.000 0.960 104 L HN 0.204 nan 8.230 nan 0.000 0.458 105 L N -0.292 120.847 121.223 -0.140 0.000 2.012 105 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 105 L C 2.617 179.392 176.870 -0.158 0.000 1.073 105 L CA 2.111 56.868 54.840 -0.138 0.000 0.748 105 L CB -0.281 41.601 42.059 -0.295 0.000 0.891 105 L HN 0.307 nan 8.230 nan 0.000 0.431 106 T N -0.948 113.520 114.554 -0.142 0.000 2.833 106 T HA -0.248 4.101 4.350 -0.000 0.000 0.269 106 T C 1.870 176.431 174.700 -0.233 0.000 1.054 106 T CA 1.565 63.632 62.100 -0.055 0.000 1.135 106 T CB -0.010 69.068 68.868 0.350 0.000 0.869 106 T HN 0.249 nan 8.240 nan 0.000 0.466 107 K N -0.338 119.879 120.400 -0.305 0.000 2.148 107 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 107 K C 2.365 178.519 176.600 -0.742 0.000 1.050 107 K CA 1.362 57.241 56.287 -0.679 0.000 0.942 107 K CB -0.156 31.920 32.500 -0.707 0.000 0.724 107 K HN 0.223 nan 8.250 nan 0.000 0.446 108 T N 1.137 115.534 114.554 -0.263 0.000 2.821 108 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 108 T C 1.611 176.308 174.700 -0.005 0.000 1.046 108 T CA 0.976 63.128 62.100 0.086 0.000 1.139 108 T CB -0.014 68.923 68.868 0.115 0.000 0.871 108 T HN 0.117 nan 8.240 nan 0.000 0.454 109 L N 0.285 121.383 121.223 -0.208 0.000 2.109 109 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 109 L C 2.914 179.679 176.870 -0.175 0.000 1.086 109 L CA 1.158 55.842 54.840 -0.261 0.000 0.760 109 L CB -0.760 40.870 42.059 -0.716 0.000 0.910 109 L HN 0.311 nan 8.230 nan 0.000 0.437 110 G N -0.670 107.866 108.800 -0.440 0.000 2.433 110 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 110 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 110 G C 1.207 176.030 174.900 -0.128 0.000 1.186 110 G CA 0.338 44.988 45.100 -0.750 0.000 0.779 110 G HN 0.223 nan 8.290 nan 0.000 0.543 111 W N 1.511 122.796 121.300 -0.027 0.000 2.315 111 W HA -0.048 4.612 4.660 -0.000 0.000 0.323 111 W C 2.311 178.922 176.519 0.154 0.000 1.233 111 W CA 1.485 58.967 57.345 0.228 0.000 1.267 111 W CB -1.100 28.467 29.460 0.179 0.000 1.160 111 W HN 0.250 nan 8.180 nan 0.000 0.474 112 D N -0.402 120.214 120.400 0.360 0.000 2.149 112 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 112 D C 2.192 178.662 176.300 0.284 0.000 0.990 112 D CA 1.405 55.577 54.000 0.286 0.000 0.839 112 D CB -0.665 40.287 40.800 0.253 0.000 0.948 112 D HN 0.130 nan 8.370 nan 0.000 0.460 113 I N 0.469 121.196 120.570 0.260 0.000 2.353 113 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 113 I C 2.391 178.575 176.117 0.111 0.000 1.119 113 I CA 0.631 62.062 61.300 0.219 0.000 1.417 113 I CB -0.198 37.951 38.000 0.248 0.000 1.078 113 I HN -0.000 nan 8.210 nan 0.000 0.421 114 Q N 1.485 121.407 119.800 0.203 0.000 2.291 114 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 114 Q C 1.749 177.807 176.000 0.096 0.000 0.976 114 Q CA 1.584 57.500 55.803 0.188 0.000 0.875 114 Q CB -0.042 28.937 28.738 0.401 0.000 0.927 114 Q HN 0.592 nan 8.270 nan 0.000 0.450 115 E N -0.389 119.873 120.200 0.104 0.000 2.158 115 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 115 E C 1.657 178.221 176.600 -0.059 0.000 0.982 115 E CA 0.419 56.848 56.400 0.047 0.000 0.823 115 E CB 0.312 30.065 29.700 0.088 0.000 0.766 115 E HN 0.250 nan 8.360 nan 0.000 0.468 116 E N 0.829 120.927 120.200 -0.170 0.000 2.047 116 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 116 E C 2.239 178.699 176.600 -0.235 0.000 0.987 116 E CA 0.509 56.698 56.400 -0.353 0.000 0.799 116 E CB -0.298 28.933 29.700 -0.783 0.000 0.752 116 E HN 0.329 nan 8.360 nan 0.000 0.449 117 L N 1.345 122.447 121.223 -0.201 0.000 1.963 117 L HA -0.278 4.062 4.340 -0.000 0.000 0.220 117 L C 2.108 178.908 176.870 -0.117 0.000 1.076 117 L CA 1.455 56.169 54.840 -0.209 0.000 0.772 117 L CB -0.607 41.250 42.059 -0.335 0.000 0.892 117 L HN 0.168 nan 8.230 nan 0.000 0.435 118 N N -0.024 118.634 118.700 -0.070 0.000 2.258 118 N HA -0.254 4.486 4.740 -0.000 0.000 0.187 118 N C 1.704 177.212 175.510 -0.003 0.000 1.012 118 N CA 1.358 54.397 53.050 -0.017 0.000 0.870 118 N CB -0.229 38.218 38.487 -0.067 0.000 0.977 118 N HN 0.403 nan 8.380 nan 0.000 0.434 119 K N 0.296 120.672 120.400 -0.040 0.000 2.243 119 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 119 K C 1.725 178.299 176.600 -0.043 0.000 1.051 119 K CA 0.272 56.538 56.287 -0.035 0.000 0.970 119 K CB 0.136 32.600 32.500 -0.060 0.000 0.755 119 K HN 0.006 nan 8.250 nan 0.000 0.465 120 L N 1.172 122.351 121.223 -0.072 0.000 2.209 120 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 120 L C 0.447 177.295 176.870 -0.036 0.000 1.094 120 L CA 1.228 56.025 54.840 -0.072 0.000 0.790 120 L CB -0.306 41.682 42.059 -0.119 0.000 0.932 120 L HN 0.183 nan 8.230 nan 0.000 0.447 121 T N -1.629 112.921 114.554 -0.007 0.000 2.678 121 T HA 0.319 4.669 4.350 -0.000 0.000 0.260 121 T C 0.763 175.501 174.700 0.063 0.000 0.932 121 T CA -0.570 61.554 62.100 0.040 0.000 1.043 121 T CB 1.957 70.889 68.868 0.106 0.000 1.413 121 T HN -0.106 nan 8.240 nan 0.000 0.568 122 K N -0.202 120.248 120.400 0.084 0.000 2.511 122 K HA 0.187 4.507 4.320 -0.000 0.000 0.209 122 K C -0.074 176.587 176.600 0.101 0.000 1.301 122 K CA 0.114 56.450 56.287 0.082 0.000 0.967 122 K CB 0.748 33.279 32.500 0.051 0.000 1.109 122 K HN 0.431 nan 8.250 nan 0.000 0.561 123 T N 2.298 116.919 114.554 0.111 0.000 2.793 123 T HA -0.051 4.299 4.350 -0.000 0.000 0.289 123 T C -0.287 174.443 174.700 0.050 0.000 0.956 123 T CA 0.296 62.417 62.100 0.035 0.000 1.177 123 T CB 0.057 68.950 68.868 0.041 0.000 0.897 123 T HN 0.110 nan 8.240 nan 0.000 0.533 124 H N 3.468 122.484 119.070 -0.090 0.000 2.668 124 H HA 0.196 4.752 4.556 0.000 0.000 0.303 124 H C -0.866 174.369 175.328 -0.155 0.000 1.074 124 H CA -0.310 55.726 56.048 -0.020 0.000 1.406 124 H CB 0.239 29.992 29.762 -0.015 0.000 1.442 124 H HN 0.537 nan 8.280 nan 0.000 0.482 125 Y N 1.755 121.872 120.300 -0.305 0.000 2.352 125 Y HA 0.156 4.706 4.550 0.000 0.000 0.326 125 Y C 0.512 176.346 175.900 -0.109 0.000 1.166 125 Y CA -0.511 57.506 58.100 -0.138 0.000 1.182 125 Y CB 1.633 40.035 38.460 -0.096 0.000 1.216 125 Y HN 0.516 nan 8.280 nan 0.000 0.474 126 S N 3.500 119.245 115.700 0.076 0.000 2.519 126 S HA 0.530 5.000 4.470 -0.000 0.000 0.309 126 S C -3.013 171.534 174.600 -0.088 0.000 1.100 126 S CA -1.823 56.394 58.200 0.029 0.000 1.059 126 S CB 1.414 64.633 63.200 0.031 0.000 1.008 126 S HN 0.402 nan 8.310 nan 0.000 0.478 127 P HA 0.190 nan 4.420 nan 0.000 0.262 127 P C -2.075 174.938 177.300 -0.478 0.000 1.199 127 P CA -0.615 61.976 63.100 -0.848 0.000 0.763 127 P CB -0.653 30.210 31.700 -1.395 0.000 0.790 128 P HA -0.077 nan 4.420 nan 0.000 0.273 128 P C -0.326 176.931 177.300 -0.072 0.000 1.237 128 P CA 0.212 63.236 63.100 -0.125 0.000 0.813 128 P CB 0.265 31.935 31.700 -0.050 0.000 0.930 129 K N 0.111 120.502 120.400 -0.014 0.000 2.339 129 K HA 0.277 4.597 4.320 -0.000 0.000 0.286 129 K C -0.263 176.384 176.600 0.078 0.000 1.050 129 K CA -0.406 55.904 56.287 0.038 0.000 0.956 129 K CB -0.552 31.962 32.500 0.024 0.000 0.990 129 K HN 0.324 nan 8.250 nan 0.000 0.475 130 F N 3.045 123.003 119.950 0.014 0.000 2.538 130 F HA 0.017 4.544 4.527 -0.001 0.000 0.382 130 F C 0.038 175.855 175.800 0.028 0.000 1.069 130 F CA -0.212 57.810 58.000 0.035 0.000 1.138 130 F CB 0.244 39.274 39.000 0.050 0.000 1.068 130 F HN 0.666 nan 8.300 nan 0.000 0.556 131 D N 6.822 126.911 120.400 -0.517 0.000 2.455 131 D HA 0.047 4.687 4.640 -0.000 0.000 0.234 131 D C 1.230 177.217 176.300 -0.521 0.000 1.224 131 D CA 0.215 53.977 54.000 -0.396 0.000 0.999 131 D CB 0.319 40.963 40.800 -0.261 0.000 1.072 131 D HN 0.685 nan 8.370 nan 0.000 0.514 132 R N 1.719 122.050 120.500 -0.281 0.000 2.120 132 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 132 R C 2.127 178.383 176.300 -0.073 0.000 1.123 132 R CA 1.088 57.136 56.100 -0.087 0.000 0.975 132 R CB -0.060 30.312 30.300 0.120 0.000 0.866 132 R HN 0.385 nan 8.270 nan 0.000 0.446 133 G N 1.526 110.281 108.800 -0.076 0.000 2.418 133 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 133 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 133 G C 1.338 176.193 174.900 -0.075 0.000 1.158 133 G CA 0.403 45.470 45.100 -0.055 0.000 0.771 133 G HN 0.168 nan 8.290 nan 0.000 0.545 134 L N 0.108 121.259 121.223 -0.119 0.000 2.005 134 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 134 L C 2.577 179.379 176.870 -0.114 0.000 1.072 134 L CA 1.617 56.383 54.840 -0.123 0.000 0.744 134 L CB -0.715 41.251 42.059 -0.155 0.000 0.895 134 L HN 0.182 nan 8.230 nan 0.000 0.433 135 L N 0.147 121.289 121.223 -0.135 0.000 2.021 135 L HA -0.149 4.190 4.340 -0.000 0.000 0.215 135 L C 2.352 179.223 176.870 0.001 0.000 1.074 135 L CA 2.322 57.134 54.840 -0.045 0.000 0.760 135 L CB -1.514 40.546 42.059 0.001 0.000 0.889 135 L HN 0.374 nan 8.230 nan 0.000 0.433 136 G N -1.269 107.527 108.800 -0.006 0.000 2.442 136 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 136 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 136 G C 1.777 176.671 174.900 -0.010 0.000 1.141 136 G CA 0.993 46.097 45.100 0.007 0.000 0.763 136 G HN 0.416 nan 8.290 nan 0.000 0.554 137 R N -1.040 119.438 120.500 -0.037 0.000 2.075 137 R HA 0.151 4.491 4.340 -0.000 0.000 0.226 137 R C 2.419 178.676 176.300 -0.072 0.000 1.114 137 R CA 0.354 56.425 56.100 -0.050 0.000 0.972 137 R CB -0.427 29.837 30.300 -0.061 0.000 0.869 137 R HN 0.225 nan 8.270 nan 0.000 0.437 138 L N 0.804 121.961 121.223 -0.110 0.000 1.994 138 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 138 L C 2.034 178.874 176.870 -0.050 0.000 1.071 138 L CA 1.816 56.514 54.840 -0.236 0.000 0.745 138 L CB -0.617 41.240 42.059 -0.337 0.000 0.892 138 L HN 0.080 nan 8.230 nan 0.000 0.431 139 Q N -0.927 118.932 119.800 0.098 0.000 2.515 139 Q HA -0.000 4.339 4.340 -0.000 0.000 0.212 139 Q C 1.826 177.870 176.000 0.075 0.000 0.970 139 Q CA 0.967 56.877 55.803 0.180 0.000 0.941 139 Q CB -0.283 28.539 28.738 0.141 0.000 0.998 139 Q HN 0.470 nan 8.270 nan 0.000 0.518 140 G N -1.039 107.776 108.800 0.024 0.000 2.744 140 G HA2 0.106 4.066 3.960 -0.000 0.000 0.211 140 G HA3 0.106 4.066 3.960 -0.000 0.000 0.211 140 G C 0.195 175.081 174.900 -0.024 0.000 1.146 140 G CA -0.318 44.778 45.100 -0.008 0.000 0.787 140 G HN 0.235 nan 8.290 nan 0.000 0.534 141 L N 0.382 121.598 121.223 -0.011 0.000 2.483 141 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 141 L C 0.413 177.244 176.870 -0.065 0.000 1.220 141 L CA 0.408 55.237 54.840 -0.019 0.000 0.833 141 L CB 0.600 42.659 42.059 0.001 0.000 1.102 141 L HN -0.026 nan 8.230 nan 0.000 0.490 142 K N 1.670 122.008 120.400 -0.103 0.000 2.375 142 K HA 0.468 4.788 4.320 -0.000 0.000 0.249 142 K C -1.107 175.375 176.600 -0.196 0.000 0.942 142 K CA -0.708 55.405 56.287 -0.291 0.000 0.806 142 K CB 1.768 34.036 32.500 -0.387 0.000 1.227 142 K HN 0.332 nan 8.250 nan 0.000 0.430 143 Y N -0.623 119.642 120.300 -0.058 0.000 2.909 143 Y HA -0.435 4.115 4.550 -0.001 0.000 0.465 143 Y C 1.497 177.321 175.900 -0.127 0.000 1.206 143 Y CA 1.035 59.102 58.100 -0.055 0.000 2.474 143 Y CB -1.144 37.324 38.460 0.012 0.000 1.242 143 Y HN 0.828 nan 8.280 nan 0.000 0.634 144 W N 0.625 121.893 121.300 -0.053 0.000 2.290 144 W HA -0.288 4.371 4.660 -0.001 0.000 0.323 144 W C 1.984 178.207 176.519 -0.494 0.000 1.260 144 W CA 3.138 60.325 57.345 -0.263 0.000 1.266 144 W CB -0.620 28.715 29.460 -0.209 0.000 1.149 144 W HN 0.306 nan 8.180 nan 0.000 0.482 145 V N 1.580 121.333 119.914 -0.268 0.000 2.636 145 V HA -0.327 3.793 4.120 -0.000 0.000 0.258 145 V C 2.384 178.333 176.094 -0.242 0.000 1.092 145 V CA 2.120 64.205 62.300 -0.358 0.000 1.110 145 V CB -0.824 30.989 31.823 -0.016 0.000 0.685 145 V HN 0.244 nan 8.190 nan 0.000 0.481 146 R N -1.025 119.317 120.500 -0.265 0.000 2.148 146 R HA -0.116 4.224 4.340 -0.000 0.000 0.227 146 R C 2.121 178.377 176.300 -0.073 0.000 1.103 146 R CA 1.175 57.232 56.100 -0.073 0.000 0.983 146 R CB -0.489 29.727 30.300 -0.141 0.000 0.874 146 R HN 0.594 nan 8.270 nan 0.000 0.451 147 H N 0.029 118.914 119.070 -0.309 0.000 2.423 147 H HA -0.037 4.519 4.556 0.001 0.000 0.297 147 H C 1.914 177.249 175.328 0.012 0.000 1.075 147 H CA 0.839 56.712 56.048 -0.292 0.000 1.342 147 H CB -0.158 29.174 29.762 -0.716 0.000 1.395 147 H HN 0.096 nan 8.280 nan 0.000 0.530 148 F N 1.107 121.038 119.950 -0.032 0.000 2.102 148 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 148 F C 2.786 178.621 175.800 0.059 0.000 1.105 148 F CA 0.679 58.653 58.000 -0.044 0.000 1.239 148 F CB -1.287 37.762 39.000 0.081 0.000 0.991 148 F HN 0.134 nan 8.300 nan 0.000 0.474 149 A N -0.255 122.783 122.820 0.362 0.000 1.892 149 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 149 A C 2.505 180.280 177.584 0.319 0.000 1.188 149 A CA 2.278 54.481 52.037 0.276 0.000 0.631 149 A CB -1.229 17.758 19.000 -0.021 0.000 0.822 149 A HN 0.344 nan 8.150 nan 0.000 0.447 150 S N -1.310 114.652 115.700 0.437 0.000 2.365 150 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 150 S C 1.672 176.386 174.600 0.190 0.000 1.039 150 S CA 1.640 60.087 58.200 0.412 0.000 1.033 150 S CB -0.534 62.940 63.200 0.456 0.000 0.887 150 S HN 0.612 nan 8.310 nan 0.000 0.447 151 F N 1.160 121.113 119.950 0.004 0.000 2.102 151 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 151 F C 1.946 177.669 175.800 -0.128 0.000 1.105 151 F CA 1.375 59.307 58.000 -0.112 0.000 1.239 151 F CB -0.596 38.251 39.000 -0.255 0.000 0.991 151 F HN 0.248 nan 8.300 nan 0.000 0.474 152 Y N -1.048 119.317 120.300 0.108 0.000 2.200 152 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 152 Y C 2.493 178.403 175.900 0.017 0.000 1.137 152 Y CA 1.176 59.284 58.100 0.014 0.000 1.163 152 Y CB -0.786 37.710 38.460 0.060 0.000 0.988 152 Y HN -0.135 nan 8.280 nan 0.000 0.518 153 V N 0.401 120.391 119.914 0.126 0.000 2.295 153 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 153 V C 2.235 178.205 176.094 -0.207 0.000 1.049 153 V CA 1.748 64.028 62.300 -0.033 0.000 1.024 153 V CB -0.731 31.076 31.823 -0.027 0.000 0.648 153 V HN 0.401 nan 8.190 nan 0.000 0.447 154 L N -0.297 120.737 121.223 -0.315 0.000 2.042 154 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 154 L C 2.647 179.356 176.870 -0.268 0.000 1.076 154 L CA 1.768 56.263 54.840 -0.575 0.000 0.749 154 L CB -0.646 40.634 42.059 -1.299 0.000 0.893 154 L HN 0.311 nan 8.230 nan 0.000 0.432 155 S N -0.103 115.552 115.700 -0.075 0.000 2.356 155 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 155 S C 2.191 176.851 174.600 0.100 0.000 1.032 155 S CA 1.285 59.557 58.200 0.119 0.000 1.005 155 S CB -0.368 62.823 63.200 -0.016 0.000 0.867 155 S HN 0.512 nan 8.310 nan 0.000 0.449 156 A N 1.396 124.264 122.820 0.081 0.000 1.902 156 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 156 A C 2.156 179.785 177.584 0.076 0.000 1.181 156 A CA 1.531 53.626 52.037 0.097 0.000 0.623 156 A CB -0.612 18.437 19.000 0.081 0.000 0.818 156 A HN 0.486 nan 8.150 nan 0.000 0.443 157 M N -1.293 118.226 119.600 -0.135 0.000 2.175 157 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 157 M C 2.163 178.502 176.300 0.066 0.000 1.063 157 M CA 1.791 56.940 55.300 -0.251 0.000 1.119 157 M CB -0.324 31.864 32.600 -0.686 0.000 1.377 157 M HN 0.614 nan 8.290 nan 0.000 0.415 158 E N 0.987 121.234 120.200 0.078 0.000 2.038 158 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 158 E C 1.843 178.542 176.600 0.166 0.000 1.000 158 E CA 1.480 57.971 56.400 0.152 0.000 0.803 158 E CB 0.155 29.985 29.700 0.215 0.000 0.750 158 E HN 0.411 nan 8.360 nan 0.000 0.448 159 K N -0.226 120.271 120.400 0.163 0.000 2.009 159 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 159 K C 2.096 178.811 176.600 0.192 0.000 1.049 159 K CA 1.549 57.925 56.287 0.149 0.000 0.929 159 K CB -0.424 32.158 32.500 0.138 0.000 0.714 159 K HN 0.117 nan 8.250 nan 0.000 0.440 160 F N 1.633 121.651 119.950 0.114 0.000 2.026 160 F HA -0.277 4.249 4.527 -0.001 0.000 0.296 160 F C 2.440 178.344 175.800 0.172 0.000 1.133 160 F CA 1.802 59.870 58.000 0.113 0.000 1.188 160 F CB -0.532 38.580 39.000 0.186 0.000 0.968 160 F HN 0.037 nan 8.300 nan 0.000 0.476 161 A N 0.043 123.188 122.820 0.541 0.000 1.948 161 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 161 A C 2.448 180.189 177.584 0.262 0.000 1.177 161 A CA 1.891 54.232 52.037 0.507 0.000 0.636 161 A CB -1.846 17.439 19.000 0.474 0.000 0.815 161 A HN 0.545 nan 8.150 nan 0.000 0.449 162 G N -1.194 107.714 108.800 0.180 0.000 2.418 162 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 162 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 162 G C 1.615 176.545 174.900 0.049 0.000 1.158 162 G CA 0.997 46.158 45.100 0.102 0.000 0.771 162 G HN 0.643 nan 8.290 nan 0.000 0.545 163 Q N 0.015 119.818 119.800 0.004 0.000 2.123 163 Q HA 0.097 4.437 4.340 -0.000 0.000 0.199 163 Q C 3.021 178.976 176.000 -0.075 0.000 0.966 163 Q CA 0.956 56.715 55.803 -0.074 0.000 0.845 163 Q CB -0.208 28.431 28.738 -0.164 0.000 0.907 163 Q HN 0.470 nan 8.270 nan 0.000 0.439 164 A N 0.377 123.172 122.820 -0.043 0.000 1.908 164 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 164 A C 2.305 179.934 177.584 0.075 0.000 1.181 164 A CA 1.459 53.532 52.037 0.060 0.000 0.627 164 A CB -0.801 18.401 19.000 0.338 0.000 0.818 164 A HN 0.224 nan 8.150 nan 0.000 0.445 165 V N -0.401 119.559 119.914 0.078 0.000 2.392 165 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 165 V C 2.681 178.780 176.094 0.008 0.000 1.059 165 V CA 2.433 64.761 62.300 0.047 0.000 1.051 165 V CB -0.796 31.060 31.823 0.054 0.000 0.658 165 V HN 0.527 nan 8.190 nan 0.000 0.455 166 R N -0.196 120.298 120.500 -0.010 0.000 2.070 166 R HA -0.113 4.226 4.340 -0.000 0.000 0.233 166 R C 2.172 178.425 176.300 -0.077 0.000 1.137 166 R CA 1.604 57.676 56.100 -0.046 0.000 0.945 166 R CB -0.880 29.384 30.300 -0.060 0.000 0.845 166 R HN 0.396 nan 8.270 nan 0.000 0.430 167 V N 0.926 120.799 119.914 -0.069 0.000 2.287 167 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 167 V C 2.256 178.344 176.094 -0.010 0.000 1.053 167 V CA 1.911 64.166 62.300 -0.075 0.000 1.027 167 V CB -0.544 31.293 31.823 0.023 0.000 0.646 167 V HN 0.306 nan 8.190 nan 0.000 0.447 168 L N -0.412 120.831 121.223 0.034 0.000 2.141 168 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 168 L C 2.294 179.160 176.870 -0.006 0.000 1.094 168 L CA 1.437 56.299 54.840 0.037 0.000 0.763 168 L CB -0.650 41.408 42.059 -0.001 0.000 0.908 168 L HN 0.362 nan 8.230 nan 0.000 0.437 169 D N -0.481 119.904 120.400 -0.026 0.000 2.269 169 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 169 D C 2.132 178.408 176.300 -0.040 0.000 0.963 169 D CA 1.326 55.307 54.000 -0.032 0.000 0.864 169 D CB 0.296 41.078 40.800 -0.031 0.000 0.936 169 D HN 0.314 nan 8.370 nan 0.000 0.505 170 S N -0.525 115.130 115.700 -0.075 0.000 2.575 170 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 170 S C 0.884 175.448 174.600 -0.061 0.000 0.966 170 S CA -0.377 57.754 58.200 -0.115 0.000 0.911 170 S CB 0.037 63.087 63.200 -0.250 0.000 0.780 170 S HN 0.053 nan 8.310 nan 0.000 0.514 171 I N 4.210 124.805 120.570 0.042 0.000 2.342 171 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 171 I C -1.763 174.428 176.117 0.123 0.000 1.010 171 I CA -2.422 58.985 61.300 0.177 0.000 1.308 171 I CB 0.934 39.111 38.000 0.295 0.000 1.400 171 I HN 0.143 nan 8.210 nan 0.000 0.488 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.150 63.100 0.084 0.000 0.800 172 P CB 0.000 31.747 31.700 0.078 0.000 0.726