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 2g34_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHASP DATA SEQUENCE HHTALRQAIL AWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISALTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STLP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 D N 1.150 121.556 120.400 0.009 0.000 2.420 2 D HA 0.707 5.347 4.640 0.000 0.000 0.255 2 D C -1.689 174.615 176.300 0.006 0.000 1.185 2 D CA -0.262 53.744 54.000 0.010 0.000 0.904 2 D CB 1.041 41.848 40.800 0.011 0.000 1.102 2 D HN 0.699 nan 8.370 nan 0.000 0.534 3 I N 0.286 120.858 120.570 0.004 0.000 2.752 3 I HA 0.436 4.606 4.170 0.000 0.000 0.290 3 I C -1.765 174.343 176.117 -0.014 0.000 1.507 3 I CA -0.821 60.477 61.300 -0.004 0.000 1.038 3 I CB 1.931 39.925 38.000 -0.009 0.000 1.390 3 I HN 0.047 nan 8.210 nan 0.000 0.435 4 D N 5.770 126.160 120.400 -0.017 0.000 2.308 4 D HA 0.504 5.144 4.640 0.000 0.000 0.242 4 D C -2.117 174.122 176.300 -0.101 0.000 1.059 4 D CA -1.880 52.090 54.000 -0.049 0.000 0.830 4 D CB 3.059 43.873 40.800 0.023 0.000 1.161 4 D HN 0.316 nan 8.370 nan 0.000 0.494 5 P HA -0.128 nan 4.420 nan 0.000 0.215 5 P C 0.733 177.958 177.300 -0.125 0.000 1.153 5 P CA 1.125 64.072 63.100 -0.256 0.000 0.853 5 P CB 0.002 31.405 31.700 -0.495 0.000 0.788 6 Y N -0.091 120.210 120.300 0.001 0.000 2.651 6 Y HA -0.068 4.482 4.550 0.000 0.000 0.296 6 Y C 1.974 177.938 175.900 0.107 0.000 1.150 6 Y CA 0.439 58.508 58.100 -0.052 0.000 1.348 6 Y CB -1.204 37.116 38.460 -0.234 0.000 0.983 6 Y HN 0.006 nan 8.280 nan 0.000 0.555 7 K N 0.356 120.861 120.400 0.176 0.000 2.062 7 K HA -0.177 4.143 4.320 0.000 0.000 0.205 7 K C 1.811 178.442 176.600 0.051 0.000 1.051 7 K CA 1.163 57.514 56.287 0.106 0.000 0.941 7 K CB -0.133 32.393 32.500 0.043 0.000 0.719 7 K HN 0.325 nan 8.250 nan 0.000 0.440 8 E N -0.064 120.129 120.200 -0.012 0.000 2.501 8 E HA -0.151 4.199 4.350 0.000 0.000 0.203 8 E C -0.109 176.056 176.600 -0.725 0.000 1.072 8 E CA 0.775 56.943 56.400 -0.387 0.000 0.885 8 E CB 0.131 29.496 29.700 -0.558 0.000 0.813 8 E HN 0.217 nan 8.360 nan 0.000 0.556 9 F N -0.957 119.013 119.950 0.033 0.000 2.859 9 F HA 0.342 4.869 4.527 0.000 0.000 0.324 9 F C 0.513 176.351 175.800 0.064 0.000 1.158 9 F CA -0.123 57.916 58.000 0.066 0.000 1.147 9 F CB 1.028 40.109 39.000 0.134 0.000 1.137 9 F HN -0.035 nan 8.300 nan 0.000 0.516 10 G N 1.789 110.687 108.800 0.163 0.000 2.392 10 G HA2 0.262 4.222 3.960 0.000 0.000 0.256 10 G HA3 0.262 4.222 3.960 0.000 0.000 0.256 10 G C -0.237 174.732 174.900 0.115 0.000 0.920 10 G CA 0.110 45.277 45.100 0.112 0.000 1.316 10 G HN 1.101 nan 8.290 nan 0.000 0.416 11 A N 0.464 123.351 122.820 0.111 0.000 2.590 11 A HA 0.958 5.278 4.320 0.000 0.000 0.294 11 A C -0.254 177.394 177.584 0.107 0.000 1.046 11 A CA 0.574 52.648 52.037 0.062 0.000 0.684 11 A CB 1.147 20.133 19.000 -0.023 0.000 1.279 11 A HN 1.908 nan 8.150 nan 0.000 0.415 12 T N -0.528 114.055 114.554 0.048 0.000 2.942 12 T HA 0.479 4.829 4.350 0.000 0.000 0.289 12 T C 1.095 175.858 174.700 0.104 0.000 1.044 12 T CA 0.346 62.510 62.100 0.107 0.000 1.023 12 T CB 1.495 70.404 68.868 0.069 0.000 1.123 12 T HN 1.815 nan 8.240 nan 0.000 0.512 13 V N 2.423 122.459 119.914 0.203 0.000 2.427 13 V HA -0.050 4.071 4.120 0.000 0.000 0.248 13 V C 2.063 178.214 176.094 0.096 0.000 1.051 13 V CA 2.459 64.886 62.300 0.211 0.000 1.048 13 V CB -0.708 31.232 31.823 0.196 0.000 0.666 13 V HN 0.961 nan 8.190 nan 0.000 0.456 14 E N -0.032 120.221 120.200 0.089 0.000 2.077 14 E HA -0.241 4.109 4.350 0.000 0.000 0.193 14 E C 2.094 178.764 176.600 0.116 0.000 0.989 14 E CA 1.452 57.913 56.400 0.100 0.000 0.800 14 E CB -0.358 29.401 29.700 0.098 0.000 0.746 14 E HN 0.541 nan 8.360 nan 0.000 0.452 15 L N 1.433 122.689 121.223 0.055 0.000 1.980 15 L HA -0.287 4.053 4.340 0.000 0.000 0.232 15 L C 2.170 179.105 176.870 0.108 0.000 1.092 15 L CA 1.932 56.791 54.840 0.030 0.000 0.808 15 L CB -0.699 41.310 42.059 -0.084 0.000 0.908 15 L HN 0.149 nan 8.230 nan 0.000 0.442 16 L N -0.983 120.250 121.223 0.016 0.000 2.127 16 L HA -0.192 4.148 4.340 0.000 0.000 0.211 16 L C 2.507 179.552 176.870 0.292 0.000 1.089 16 L CA 1.419 56.361 54.840 0.171 0.000 0.757 16 L CB -0.828 41.224 42.059 -0.011 0.000 0.899 16 L HN 0.457 nan 8.230 nan 0.000 0.434 17 S N -0.557 115.261 115.700 0.196 0.000 2.641 17 S HA -0.139 4.331 4.470 0.000 0.000 0.239 17 S C 1.403 176.126 174.600 0.204 0.000 0.972 17 S CA 0.427 58.740 58.200 0.188 0.000 0.954 17 S CB -0.457 62.820 63.200 0.128 0.000 0.767 17 S HN 0.420 nan 8.310 nan 0.000 0.539 18 F N 1.136 121.155 119.950 0.114 0.000 2.765 18 F HA 0.434 4.961 4.527 0.000 0.000 0.302 18 F C 0.213 176.066 175.800 0.088 0.000 1.111 18 F CA 0.046 58.088 58.000 0.069 0.000 1.359 18 F CB 0.412 39.434 39.000 0.036 0.000 1.097 18 F HN 0.168 nan 8.300 nan 0.000 0.577 19 L N 1.033 122.449 121.223 0.321 0.000 2.783 19 L HA 0.368 4.708 4.340 0.000 0.000 0.265 19 L C -2.475 174.566 176.870 0.285 0.000 1.398 19 L CA -1.907 53.118 54.840 0.308 0.000 0.802 19 L CB -0.193 42.118 42.059 0.419 0.000 1.126 19 L HN -0.212 nan 8.230 nan 0.000 0.529 20 P HA -0.143 nan 4.420 nan 0.000 0.258 20 P C 1.090 178.545 177.300 0.258 0.000 1.128 20 P CA 0.769 63.978 63.100 0.181 0.000 0.760 20 P CB 0.593 32.341 31.700 0.080 0.000 0.715 21 S N 4.408 120.307 115.700 0.331 0.000 2.068 21 S HA -0.376 4.094 4.470 0.000 0.000 0.498 21 S C 1.617 176.424 174.600 0.345 0.000 0.963 21 S CA 2.268 60.709 58.200 0.401 0.000 3.049 21 S CB -1.509 61.812 63.200 0.202 0.000 2.163 21 S HN 0.860 nan 8.310 nan 0.000 0.541 22 D N 0.734 121.252 120.400 0.198 0.000 8.334 22 D HA -0.293 4.347 4.640 0.000 0.000 0.194 22 D C 1.105 177.494 176.300 0.149 0.000 2.171 22 D CA 2.303 56.386 54.000 0.137 0.000 0.778 22 D CB -1.124 39.731 40.800 0.093 0.000 0.647 22 D HN 0.708 nan 8.370 nan 0.000 0.881 23 F N 0.230 120.097 119.950 -0.138 0.000 2.164 23 F HA 0.122 4.649 4.527 0.000 0.000 0.287 23 F C 0.647 176.221 175.800 -0.378 0.000 1.086 23 F CA -0.590 57.204 58.000 -0.344 0.000 1.249 23 F CB -0.058 38.578 39.000 -0.607 0.000 1.059 23 F HN -0.283 nan 8.300 nan 0.000 0.490 24 F N 3.689 123.403 119.950 -0.392 0.000 2.473 24 F HA 0.037 4.564 4.527 0.000 0.000 0.405 24 F C -2.037 173.593 175.800 -0.284 0.000 0.988 24 F CA -1.572 56.048 58.000 -0.633 0.000 1.096 24 F CB -1.096 37.689 39.000 -0.358 0.000 0.944 24 F HN -0.113 nan 8.300 nan 0.000 0.530 25 P HA -0.068 nan 4.420 nan 0.000 0.270 25 P C 0.014 177.327 177.300 0.022 0.000 1.216 25 P CA 0.009 63.084 63.100 -0.040 0.000 0.788 25 P CB 0.547 32.207 31.700 -0.067 0.000 0.883 26 S N 0.162 115.885 115.700 0.039 0.000 2.600 26 S HA 0.101 4.571 4.470 0.000 0.000 0.265 26 S C 1.536 176.163 174.600 0.045 0.000 1.325 26 S CA -0.288 57.947 58.200 0.059 0.000 1.002 26 S CB -0.041 63.198 63.200 0.064 0.000 0.921 26 S HN 0.317 nan 8.310 nan 0.000 0.554 27 V N 3.431 123.382 119.914 0.061 0.000 2.250 27 V HA -0.282 3.838 4.120 0.000 0.000 0.250 27 V C 2.376 178.442 176.094 -0.047 0.000 1.039 27 V CA 2.487 64.780 62.300 -0.012 0.000 1.042 27 V CB -1.846 30.017 31.823 0.065 0.000 0.673 27 V HN 0.980 nan 8.190 nan 0.000 0.477 28 R N 1.621 122.121 120.500 0.001 0.000 2.273 28 R HA -0.291 4.049 4.340 0.000 0.000 0.229 28 R C 1.943 178.240 176.300 -0.005 0.000 1.104 28 R CA 2.824 58.926 56.100 0.004 0.000 0.870 28 R CB -1.910 28.415 30.300 0.041 0.000 0.894 28 R HN 0.778 nan 8.270 nan 0.000 0.421 29 D N 0.097 120.504 120.400 0.012 0.000 2.347 29 D HA -0.259 4.381 4.640 0.000 0.000 0.189 29 D C 2.017 178.324 176.300 0.012 0.000 1.020 29 D CA 2.365 56.373 54.000 0.014 0.000 0.875 29 D CB -0.426 40.382 40.800 0.014 0.000 0.928 29 D HN 0.361 nan 8.370 nan 0.000 0.454 30 L N 0.474 121.700 121.223 0.005 0.000 1.944 30 L HA -0.221 4.119 4.340 0.000 0.000 0.218 30 L C 2.822 179.688 176.870 -0.006 0.000 1.075 30 L CA 1.057 55.906 54.840 0.016 0.000 0.767 30 L CB -0.944 41.118 42.059 0.006 0.000 0.890 30 L HN 0.069 nan 8.230 nan 0.000 0.434 31 L N -0.252 120.932 121.223 -0.066 0.000 2.013 31 L HA -0.382 3.958 4.340 0.000 0.000 0.239 31 L C 2.465 179.324 176.870 -0.018 0.000 1.100 31 L CA 1.841 56.635 54.840 -0.078 0.000 0.826 31 L CB -1.163 40.828 42.059 -0.112 0.000 0.921 31 L HN 0.444 nan 8.230 nan 0.000 0.445 32 D N -0.488 119.909 120.400 -0.005 0.000 2.653 32 D HA -0.310 4.330 4.640 0.000 0.000 0.199 32 D C 1.753 178.074 176.300 0.035 0.000 1.042 32 D CA 2.573 56.582 54.000 0.015 0.000 0.876 32 D CB -0.946 39.864 40.800 0.017 0.000 1.010 32 D HN 0.453 nan 8.370 nan 0.000 0.473 33 T N 1.760 116.342 114.554 0.046 0.000 2.515 33 T HA -0.328 4.021 4.350 0.000 0.000 0.246 33 T C 1.897 176.671 174.700 0.123 0.000 1.268 33 T CA 2.981 65.129 62.100 0.080 0.000 1.136 33 T CB -0.929 67.999 68.868 0.100 0.000 0.847 33 T HN 0.472 nan 8.240 nan 0.000 0.442 34 A N 1.903 124.796 122.820 0.122 0.000 1.885 34 A HA -0.050 4.270 4.320 0.000 0.000 0.215 34 A C 2.733 180.453 177.584 0.227 0.000 1.255 34 A CA 3.139 55.283 52.037 0.177 0.000 0.692 34 A CB -1.611 17.402 19.000 0.022 0.000 0.842 34 A HN 0.786 nan 8.150 nan 0.000 0.465 35 A N -0.736 122.146 122.820 0.104 0.000 1.997 35 A HA 0.025 4.345 4.320 0.000 0.000 0.221 35 A C 2.395 180.013 177.584 0.056 0.000 1.172 35 A CA 2.657 54.739 52.037 0.075 0.000 0.645 35 A CB -1.164 17.856 19.000 0.034 0.000 0.813 35 A HN 1.524 nan 8.150 nan 0.000 0.454 36 A N -1.927 120.922 122.820 0.048 0.000 2.225 36 A HA 0.186 4.506 4.320 0.000 0.000 0.215 36 A C 1.836 179.397 177.584 -0.037 0.000 1.164 36 A CA 1.668 53.711 52.037 0.010 0.000 0.710 36 A CB -0.241 18.769 19.000 0.016 0.000 0.780 36 A HN 0.927 nan 8.150 nan 0.000 0.473 37 L N -4.121 117.071 121.223 -0.052 0.000 2.815 37 L HA 0.354 4.694 4.340 0.000 0.000 0.241 37 L C 0.575 177.181 176.870 -0.441 0.000 1.047 37 L CA 0.790 55.445 54.840 -0.308 0.000 0.939 37 L CB 0.112 41.858 42.059 -0.521 0.000 1.490 37 L HN 0.248 nan 8.230 nan 0.000 0.510 38 Y N -0.970 119.296 120.300 -0.056 0.000 2.660 38 Y HA 0.383 4.933 4.550 0.000 0.000 0.254 38 Y C 1.895 177.756 175.900 -0.066 0.000 1.176 38 Y CA -0.332 57.723 58.100 -0.074 0.000 1.195 38 Y CB -0.279 38.121 38.460 -0.100 0.000 1.190 38 Y HN 0.050 nan 8.280 nan 0.000 0.535 39 R N 1.690 122.232 120.500 0.070 0.000 2.288 39 R HA -0.288 4.052 4.340 0.000 0.000 0.239 39 R C 1.302 177.616 176.300 0.024 0.000 1.109 39 R CA 2.832 58.952 56.100 0.034 0.000 0.896 39 R CB -0.756 29.547 30.300 0.005 0.000 0.967 39 R HN 0.357 nan 8.270 nan 0.000 0.420 40 D N -0.878 119.528 120.400 0.009 0.000 2.120 40 D HA -0.036 4.604 4.640 0.000 0.000 0.202 40 D C 1.798 178.096 176.300 -0.002 0.000 0.972 40 D CA 1.505 55.504 54.000 -0.001 0.000 0.837 40 D CB -0.509 40.285 40.800 -0.011 0.000 0.989 40 D HN 0.461 nan 8.370 nan 0.000 0.469 41 A N 1.263 124.089 122.820 0.009 0.000 2.054 41 A HA -0.207 4.113 4.320 0.000 0.000 0.223 41 A C 2.322 179.873 177.584 -0.055 0.000 1.169 41 A CA 1.168 53.202 52.037 -0.006 0.000 0.655 41 A CB -0.785 18.262 19.000 0.079 0.000 0.812 41 A HN 0.196 nan 8.150 nan 0.000 0.462 42 L N -1.016 120.195 121.223 -0.019 0.000 1.971 42 L HA -0.113 4.227 4.340 0.000 0.000 0.208 42 L C 1.886 178.731 176.870 -0.042 0.000 1.083 42 L CA 1.325 56.131 54.840 -0.057 0.000 0.753 42 L CB -0.809 41.236 42.059 -0.022 0.000 0.893 42 L HN 0.375 nan 8.230 nan 0.000 0.436 43 E N 0.376 120.565 120.200 -0.017 0.000 2.428 43 E HA -0.034 4.316 4.350 0.000 0.000 0.199 43 E C 0.363 176.958 176.600 -0.008 0.000 1.172 43 E CA -0.188 56.207 56.400 -0.008 0.000 0.941 43 E CB -0.106 29.593 29.700 -0.002 0.000 1.001 43 E HN 0.169 nan 8.360 nan 0.000 0.501 44 S N 1.502 117.190 115.700 -0.020 0.000 2.548 44 S HA 0.121 4.591 4.470 0.000 0.000 0.277 44 S C -1.770 172.833 174.600 0.006 0.000 1.315 44 S CA -1.571 56.618 58.200 -0.018 0.000 1.050 44 S CB 0.824 63.998 63.200 -0.044 0.000 0.918 44 S HN -0.086 nan 8.310 nan 0.000 0.497 45 P HA 0.103 nan 4.420 nan 0.000 0.242 45 P C -0.424 176.928 177.300 0.086 0.000 1.198 45 P CA 0.696 63.824 63.100 0.046 0.000 0.756 45 P CB 0.108 31.826 31.700 0.031 0.000 0.911 46 E N -0.231 120.000 120.200 0.052 0.000 2.212 46 E HA 0.159 4.510 4.350 0.000 0.000 0.268 46 E C 0.407 177.059 176.600 0.088 0.000 0.902 46 E CA -0.473 55.933 56.400 0.009 0.000 0.779 46 E CB 0.842 30.483 29.700 -0.099 0.000 1.172 46 E HN 0.335 nan 8.360 nan 0.000 0.409 47 H N 0.958 120.082 119.070 0.090 0.000 2.605 47 H HA 0.357 4.913 4.556 0.000 0.000 0.308 47 H C 1.188 176.662 175.328 0.244 0.000 1.080 47 H CA 0.291 56.445 56.048 0.176 0.000 1.119 47 H CB -0.537 29.277 29.762 0.088 0.000 1.479 47 H HN 0.537 nan 8.280 nan 0.000 0.537 48 A N 2.174 125.080 122.820 0.144 0.000 1.762 48 A HA -0.329 3.991 4.320 0.000 0.000 0.285 48 A C 1.371 179.063 177.584 0.180 0.000 2.926 48 A CA 2.818 54.956 52.037 0.169 0.000 0.873 48 A CB -1.134 18.007 19.000 0.236 0.000 0.820 48 A HN 0.719 nan 8.150 nan 0.000 0.524 49 S N -3.027 112.767 115.700 0.157 0.000 2.672 49 S HA 0.595 5.065 4.470 0.000 0.000 0.291 49 S C -1.753 172.680 174.600 -0.278 0.000 1.145 49 S CA -0.849 57.300 58.200 -0.086 0.000 1.013 49 S CB 2.246 65.325 63.200 -0.202 0.000 1.017 49 S HN 0.059 nan 8.310 nan 0.000 0.487 50 P HA -0.355 nan 4.420 nan 0.000 0.223 50 P C 0.882 178.094 177.300 -0.146 0.000 1.073 50 P CA 2.694 65.786 63.100 -0.014 0.000 1.008 50 P CB -0.320 31.380 31.700 0.000 0.000 0.760 51 H N -2.477 116.433 119.070 -0.266 0.000 2.064 51 H HA -0.304 4.252 4.556 0.000 0.000 0.220 51 H C 1.958 176.902 175.328 -0.639 0.000 1.177 51 H CA 2.297 57.901 56.048 -0.740 0.000 1.450 51 H CB -2.023 27.293 29.762 -0.743 0.000 1.750 51 H HN 0.461 nan 8.280 nan 0.000 0.703 52 H N 0.031 119.007 119.070 -0.156 0.000 2.268 52 H HA -0.202 4.354 4.556 0.000 0.000 0.288 52 H C 2.338 177.582 175.328 -0.140 0.000 1.088 52 H CA 2.079 58.023 56.048 -0.174 0.000 1.182 52 H CB -1.457 28.248 29.762 -0.094 0.000 1.348 52 H HN 0.577 nan 8.280 nan 0.000 0.499 53 T N 1.538 116.114 114.554 0.037 0.000 2.531 53 T HA -0.289 4.061 4.350 0.000 0.000 0.261 53 T C 2.305 176.975 174.700 -0.051 0.000 1.141 53 T CA 2.395 64.493 62.100 -0.002 0.000 1.176 53 T CB -1.145 67.720 68.868 -0.005 0.000 0.863 53 T HN 0.587 nan 8.240 nan 0.000 0.424 54 A N 2.263 125.038 122.820 -0.074 0.000 1.882 54 A HA -0.195 4.125 4.320 0.000 0.000 0.220 54 A C 2.332 179.856 177.584 -0.100 0.000 1.253 54 A CA 2.550 54.549 52.037 -0.063 0.000 0.664 54 A CB -1.341 17.646 19.000 -0.020 0.000 0.838 54 A HN 0.557 nan 8.150 nan 0.000 0.460 55 L N 0.158 121.279 121.223 -0.171 0.000 1.976 55 L HA -0.300 4.040 4.340 0.000 0.000 0.223 55 L C 2.459 179.260 176.870 -0.115 0.000 1.081 55 L CA 2.929 57.681 54.840 -0.147 0.000 0.784 55 L CB -0.982 40.966 42.059 -0.185 0.000 0.896 55 L HN 0.490 nan 8.230 nan 0.000 0.438 56 R N -0.796 119.654 120.500 -0.084 0.000 2.119 56 R HA -0.234 4.106 4.340 0.000 0.000 0.246 56 R C 2.180 178.451 176.300 -0.048 0.000 1.146 56 R CA 1.772 57.840 56.100 -0.053 0.000 0.962 56 R CB -0.788 29.495 30.300 -0.027 0.000 0.863 56 R HN 0.605 nan 8.270 nan 0.000 0.442 57 Q N 0.669 120.434 119.800 -0.058 0.000 1.975 57 Q HA -0.120 4.220 4.340 0.000 0.000 0.205 57 Q C 2.392 178.346 176.000 -0.076 0.000 0.990 57 Q CA 1.877 57.649 55.803 -0.053 0.000 0.845 57 Q CB -0.924 27.780 28.738 -0.056 0.000 0.913 57 Q HN 0.389 nan 8.270 nan 0.000 0.420 58 A N 1.319 124.040 122.820 -0.165 0.000 1.940 58 A HA -0.248 4.072 4.320 0.000 0.000 0.221 58 A C 2.279 179.804 177.584 -0.098 0.000 1.190 58 A CA 1.966 53.815 52.037 -0.314 0.000 0.647 58 A CB -1.036 17.683 19.000 -0.468 0.000 0.821 58 A HN 0.383 nan 8.150 nan 0.000 0.457 59 I N -1.058 119.468 120.570 -0.074 0.000 2.099 59 I HA -0.269 3.901 4.170 0.000 0.000 0.239 59 I C 2.420 178.607 176.117 0.118 0.000 1.066 59 I CA 1.568 62.874 61.300 0.011 0.000 1.324 59 I CB -0.654 37.329 38.000 -0.028 0.000 1.037 59 I HN 0.520 nan 8.210 nan 0.000 0.401 60 L N 1.487 122.746 121.223 0.060 0.000 1.925 60 L HA -0.275 4.065 4.340 0.000 0.000 0.232 60 L C 2.655 179.591 176.870 0.110 0.000 1.089 60 L CA 2.580 57.460 54.840 0.068 0.000 0.806 60 L CB -1.044 41.032 42.059 0.029 0.000 0.899 60 L HN 0.259 nan 8.230 nan 0.000 0.435 61 A N -1.165 121.707 122.820 0.086 0.000 1.916 61 A HA -0.387 3.933 4.320 0.000 0.000 0.224 61 A C 2.058 179.737 177.584 0.158 0.000 1.366 61 A CA 2.956 55.055 52.037 0.103 0.000 0.692 61 A CB -2.023 17.045 19.000 0.113 0.000 0.841 61 A HN 0.845 nan 8.150 nan 0.000 0.480 62 W N -0.481 120.855 121.300 0.060 0.000 2.304 62 W HA -0.074 4.586 4.660 0.000 0.000 0.328 62 W C 2.606 179.168 176.519 0.072 0.000 1.242 62 W CA 2.687 60.100 57.345 0.114 0.000 1.243 62 W CB -0.912 28.604 29.460 0.094 0.000 1.170 62 W HN 0.381 nan 8.180 nan 0.000 0.460 63 G N -0.429 108.630 108.800 0.431 0.000 2.562 63 G HA2 -0.321 3.639 3.960 0.000 0.000 0.223 63 G HA3 -0.321 3.639 3.960 0.000 0.000 0.223 63 G C 1.089 176.069 174.900 0.133 0.000 1.102 63 G CA 1.625 46.891 45.100 0.276 0.000 0.742 63 G HN 0.312 nan 8.290 nan 0.000 0.587 64 D N 0.050 120.501 120.400 0.085 0.000 2.240 64 D HA 0.039 4.679 4.640 0.000 0.000 0.206 64 D C 2.722 178.999 176.300 -0.039 0.000 0.963 64 D CA 0.135 54.143 54.000 0.013 0.000 0.863 64 D CB -0.009 40.793 40.800 0.003 0.000 0.973 64 D HN 0.329 nan 8.370 nan 0.000 0.501 65 L N 0.547 121.720 121.223 -0.082 0.000 1.994 65 L HA -0.108 4.232 4.340 0.000 0.000 0.208 65 L C 2.667 179.416 176.870 -0.202 0.000 1.071 65 L CA 1.032 55.755 54.840 -0.195 0.000 0.745 65 L CB -0.468 41.347 42.059 -0.407 0.000 0.892 65 L HN -0.008 nan 8.230 nan 0.000 0.431 66 M N -0.643 118.815 119.600 -0.237 0.000 2.374 66 M HA -0.143 4.337 4.480 0.000 0.000 0.264 66 M C 1.839 178.141 176.300 0.003 0.000 1.067 66 M CA 1.374 56.598 55.300 -0.126 0.000 1.103 66 M CB -0.067 32.528 32.600 -0.008 0.000 1.402 66 M HN 0.175 nan 8.290 nan 0.000 0.444 67 T N 0.425 114.986 114.554 0.013 0.000 3.014 67 T HA -0.022 4.328 4.350 0.000 0.000 0.263 67 T C 1.397 176.125 174.700 0.046 0.000 1.078 67 T CA 0.832 62.956 62.100 0.040 0.000 1.135 67 T CB 0.075 68.956 68.868 0.021 0.000 0.895 67 T HN 0.350 nan 8.240 nan 0.000 0.480 68 L N 1.135 122.358 121.223 -0.001 0.000 2.221 68 L HA 0.501 4.841 4.340 0.000 0.000 0.202 68 L C 2.486 179.466 176.870 0.184 0.000 1.074 68 L CA 1.221 56.059 54.840 -0.002 0.000 0.795 68 L CB -1.052 40.933 42.059 -0.123 0.000 0.960 68 L HN 0.122 nan 8.230 nan 0.000 0.458 69 A N -0.209 122.658 122.820 0.077 0.000 1.865 69 A HA -0.267 4.053 4.320 0.000 0.000 0.217 69 A C 2.356 180.013 177.584 0.120 0.000 1.191 69 A CA 2.964 55.046 52.037 0.076 0.000 0.623 69 A CB -1.570 17.408 19.000 -0.038 0.000 0.826 69 A HN 0.628 nan 8.150 nan 0.000 0.444 70 T N -3.941 110.677 114.554 0.108 0.000 2.720 70 T HA -0.285 4.065 4.350 0.000 0.000 0.268 70 T C 1.698 176.478 174.700 0.134 0.000 1.037 70 T CA 1.649 63.808 62.100 0.099 0.000 1.144 70 T CB -0.750 68.174 68.868 0.093 0.000 0.864 70 T HN 0.696 nan 8.240 nan 0.000 0.444 71 W N 2.610 123.904 121.300 -0.009 0.000 2.350 71 W HA 0.033 4.693 4.660 0.000 0.000 0.289 71 W C 0.088 176.602 176.519 -0.007 0.000 1.215 71 W CA 0.332 57.674 57.345 -0.006 0.000 1.236 71 W CB -0.277 29.179 29.460 -0.006 0.000 1.130 71 W HN 0.026 nan 8.180 nan 0.000 0.541 72 V N 3.044 123.093 119.914 0.224 0.000 2.356 72 V HA 0.281 4.401 4.120 0.000 0.000 0.244 72 V C 1.100 177.083 176.094 -0.186 0.000 1.120 72 V CA 1.419 63.699 62.300 -0.034 0.000 1.181 72 V CB -0.803 31.140 31.823 0.200 0.000 1.244 72 V HN 0.523 nan 8.190 nan 0.000 0.487 73 G N 3.522 112.095 108.800 -0.378 0.000 2.367 73 G HA2 -0.190 3.770 3.960 0.000 0.000 0.181 73 G HA3 -0.190 3.770 3.960 0.000 0.000 0.181 73 G C 0.616 175.371 174.900 -0.240 0.000 1.000 73 G CA 0.206 45.163 45.100 -0.239 0.000 0.693 73 G HN 0.534 nan 8.290 nan 0.000 0.480 74 T N 0.279 114.641 114.554 -0.319 0.000 3.046 74 T HA 0.152 4.502 4.350 0.000 0.000 0.242 74 T C 1.651 176.181 174.700 -0.284 0.000 1.018 74 T CA 0.891 62.850 62.100 -0.234 0.000 1.131 74 T CB -0.030 68.745 68.868 -0.156 0.000 0.904 74 T HN 0.184 nan 8.240 nan 0.000 0.459 75 N N 1.009 119.408 118.700 -0.502 0.000 2.270 75 N HA 0.218 4.958 4.740 0.000 0.000 0.198 75 N C -0.663 174.607 175.510 -0.399 0.000 1.117 75 N CA 0.159 52.964 53.050 -0.408 0.000 0.845 75 N CB 0.776 39.017 38.487 -0.409 0.000 0.980 75 N HN 0.218 nan 8.380 nan 0.000 0.486 76 L N 1.297 122.249 121.223 -0.453 0.000 2.617 76 L HA 0.274 4.614 4.340 0.000 0.000 0.259 76 L C -1.182 175.552 176.870 -0.227 0.000 0.995 76 L CA -0.603 54.048 54.840 -0.315 0.000 0.899 76 L CB 1.225 43.048 42.059 -0.393 0.000 1.181 76 L HN -0.227 nan 8.230 nan 0.000 0.437 77 E N 2.496 122.609 120.200 -0.145 0.000 2.614 77 E HA 0.202 4.552 4.350 0.000 0.000 0.245 77 E C -0.963 175.584 176.600 -0.089 0.000 1.039 77 E CA 0.955 57.293 56.400 -0.105 0.000 0.948 77 E CB 0.095 29.752 29.700 -0.071 0.000 0.937 77 E HN 0.434 nan 8.360 nan 0.000 0.498 78 D N 3.298 123.646 120.400 -0.088 0.000 2.481 78 D HA 0.311 4.951 4.640 0.000 0.000 0.244 78 D C -2.051 174.223 176.300 -0.044 0.000 1.057 78 D CA -1.610 52.351 54.000 -0.064 0.000 0.848 78 D CB 1.527 42.285 40.800 -0.071 0.000 1.388 78 D HN 0.149 nan 8.370 nan 0.000 0.475 79 P HA 0.054 nan 4.420 nan 0.000 0.327 79 P C -0.354 176.935 177.300 -0.018 0.000 1.414 79 P CA -0.200 62.886 63.100 -0.022 0.000 0.823 79 P CB 0.224 31.913 31.700 -0.018 0.000 1.899 80 A N -0.455 122.358 122.820 -0.013 0.000 2.626 80 A HA 0.213 4.533 4.320 0.000 0.000 0.238 80 A C 0.282 177.861 177.584 -0.007 0.000 1.641 80 A CA 0.742 52.774 52.037 -0.009 0.000 1.449 80 A CB -1.532 17.464 19.000 -0.007 0.000 0.888 80 A HN 0.258 nan 8.150 nan 0.000 0.628 81 S N -0.934 114.760 115.700 -0.010 0.000 2.779 81 S HA 0.119 4.589 4.470 0.000 0.000 0.235 81 S C 0.720 175.313 174.600 -0.011 0.000 0.764 81 S CA -0.145 58.051 58.200 -0.007 0.000 1.050 81 S CB 0.046 63.242 63.200 -0.007 0.000 1.485 81 S HN 0.892 nan 8.310 nan 0.000 0.485 82 R N -0.159 120.331 120.500 -0.016 0.000 2.446 82 R HA 0.427 4.767 4.340 0.000 0.000 0.254 82 R C -0.035 176.258 176.300 -0.012 0.000 0.918 82 R CA -0.017 56.068 56.100 -0.025 0.000 1.069 82 R CB 0.190 30.464 30.300 -0.043 0.000 1.194 82 R HN 0.001 nan 8.270 nan 0.000 0.534 83 D N 0.001 120.399 120.400 -0.003 0.000 2.520 83 D HA 0.064 4.704 4.640 0.000 0.000 0.223 83 D C 0.569 176.877 176.300 0.014 0.000 1.186 83 D CA 0.038 54.041 54.000 0.005 0.000 0.821 83 D CB 0.958 41.760 40.800 0.003 0.000 1.072 83 D HN 0.111 nan 8.370 nan 0.000 0.518 84 L N 1.240 122.471 121.223 0.014 0.000 2.607 84 L HA 0.052 4.392 4.340 0.000 0.000 0.228 84 L C 1.858 178.750 176.870 0.036 0.000 1.123 84 L CA 0.457 55.311 54.840 0.023 0.000 0.890 84 L CB 0.248 42.315 42.059 0.014 0.000 1.103 84 L HN -0.118 nan 8.230 nan 0.000 0.468 85 V N -5.004 114.931 119.914 0.035 0.000 2.599 85 V HA -0.018 4.102 4.120 0.000 0.000 0.245 85 V C 1.968 178.095 176.094 0.055 0.000 1.046 85 V CA 1.278 63.608 62.300 0.050 0.000 1.065 85 V CB -0.809 31.041 31.823 0.044 0.000 0.703 85 V HN 0.065 nan 8.190 nan 0.000 0.464 86 V N 1.055 120.990 119.914 0.035 0.000 2.720 86 V HA -0.199 3.921 4.120 0.000 0.000 0.256 86 V C 2.874 178.986 176.094 0.030 0.000 1.082 86 V CA 2.118 64.432 62.300 0.023 0.000 1.101 86 V CB -0.794 31.042 31.823 0.020 0.000 0.693 86 V HN 0.686 nan 8.190 nan 0.000 0.479 87 S N -0.300 115.430 115.700 0.050 0.000 2.354 87 S HA -0.286 4.184 4.470 0.000 0.000 0.219 87 S C 2.026 176.674 174.600 0.080 0.000 1.035 87 S CA 2.073 60.310 58.200 0.061 0.000 1.037 87 S CB -0.467 62.776 63.200 0.071 0.000 0.956 87 S HN 0.654 nan 8.310 nan 0.000 0.428 88 Y N 2.246 122.536 120.300 -0.017 0.000 2.333 88 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 88 Y C 2.104 177.978 175.900 -0.043 0.000 1.144 88 Y CA 1.021 59.105 58.100 -0.027 0.000 1.228 88 Y CB -0.701 37.741 38.460 -0.030 0.000 0.985 88 Y HN 0.124 nan 8.280 nan 0.000 0.542 89 V N 0.831 120.700 119.914 -0.074 0.000 2.222 89 V HA -0.452 3.668 4.120 0.000 0.000 0.252 89 V C 2.074 178.042 176.094 -0.209 0.000 1.060 89 V CA 2.475 64.677 62.300 -0.162 0.000 1.027 89 V CB -0.935 30.837 31.823 -0.086 0.000 0.644 89 V HN 0.407 nan 8.190 nan 0.000 0.448 90 N N -0.029 118.606 118.700 -0.108 0.000 2.028 90 N HA -0.137 4.603 4.740 0.000 0.000 0.194 90 N C 1.849 177.287 175.510 -0.119 0.000 1.050 90 N CA 2.188 55.198 53.050 -0.066 0.000 0.848 90 N CB -0.885 37.598 38.487 -0.006 0.000 1.038 90 N HN 0.713 nan 8.380 nan 0.000 0.423 91 T N -0.152 114.327 114.554 -0.126 0.000 2.443 91 T HA -0.183 4.167 4.350 0.000 0.000 0.248 91 T C 1.656 176.239 174.700 -0.195 0.000 1.247 91 T CA 1.602 63.633 62.100 -0.115 0.000 1.261 91 T CB -0.950 67.892 68.868 -0.044 0.000 0.867 91 T HN 0.158 nan 8.240 nan 0.000 0.394 92 N N 0.612 119.129 118.700 -0.305 0.000 2.459 92 N HA -0.002 4.738 4.740 0.000 0.000 0.181 92 N C 1.542 176.830 175.510 -0.371 0.000 1.046 92 N CA 0.664 53.553 53.050 -0.269 0.000 0.904 92 N CB -0.065 38.395 38.487 -0.044 0.000 0.964 92 N HN 0.349 nan 8.380 nan 0.000 0.444 93 V N -1.170 118.387 119.914 -0.594 0.000 2.695 93 V HA 0.288 4.408 4.120 0.000 0.000 0.230 93 V C 2.026 177.785 176.094 -0.557 0.000 1.110 93 V CA 1.383 63.361 62.300 -0.538 0.000 1.159 93 V CB -0.910 30.569 31.823 -0.574 0.000 0.875 93 V HN 0.211 nan 8.190 nan 0.000 0.502 94 G N 0.996 109.530 108.800 -0.444 0.000 2.656 94 G HA2 -0.384 3.576 3.960 0.000 0.000 0.223 94 G HA3 -0.384 3.576 3.960 0.000 0.000 0.223 94 G C 1.502 176.324 174.900 -0.131 0.000 1.130 94 G CA 1.902 46.883 45.100 -0.198 0.000 0.758 94 G HN 0.602 nan 8.290 nan 0.000 0.608 95 L N 0.826 121.957 121.223 -0.154 0.000 1.952 95 L HA -0.190 4.150 4.340 0.000 0.000 0.231 95 L C 2.744 179.524 176.870 -0.149 0.000 1.088 95 L CA 2.981 57.742 54.840 -0.131 0.000 0.802 95 L CB -1.005 40.989 42.059 -0.109 0.000 0.903 95 L HN 0.289 nan 8.230 nan 0.000 0.439 96 K N -0.832 119.499 120.400 -0.116 0.000 2.137 96 K HA -0.287 4.033 4.320 0.000 0.000 0.216 96 K C 2.009 178.751 176.600 0.235 0.000 1.052 96 K CA 2.483 58.792 56.287 0.037 0.000 0.939 96 K CB -0.714 31.829 32.500 0.072 0.000 0.724 96 K HN 0.464 nan 8.250 nan 0.000 0.465 97 F N 0.671 120.631 119.950 0.018 0.000 2.000 97 F HA -0.194 4.333 4.527 0.000 0.000 0.295 97 F C 2.762 178.555 175.800 -0.011 0.000 1.159 97 F CA 0.600 58.627 58.000 0.045 0.000 1.171 97 F CB -0.418 38.655 39.000 0.121 0.000 0.971 97 F HN 0.020 nan 8.300 nan 0.000 0.479 98 R N 0.777 121.382 120.500 0.174 0.000 2.224 98 R HA -0.337 4.003 4.340 0.000 0.000 0.251 98 R C 2.095 178.430 176.300 0.058 0.000 1.123 98 R CA 2.698 58.833 56.100 0.059 0.000 0.944 98 R CB -1.423 28.875 30.300 -0.003 0.000 0.910 98 R HN 0.607 nan 8.270 nan 0.000 0.440 99 Q N 1.230 120.842 119.800 -0.313 0.000 1.889 99 Q HA -0.196 4.144 4.340 0.000 0.000 0.211 99 Q C 2.328 178.524 176.000 0.326 0.000 0.988 99 Q CA 1.934 57.639 55.803 -0.164 0.000 0.861 99 Q CB -0.820 27.458 28.738 -0.768 0.000 0.922 99 Q HN 0.390 nan 8.270 nan 0.000 0.425 100 L N 0.261 121.637 121.223 0.256 0.000 2.054 100 L HA -0.238 4.102 4.340 0.000 0.000 0.220 100 L C 2.362 179.484 176.870 0.421 0.000 1.081 100 L CA 1.986 57.098 54.840 0.454 0.000 0.780 100 L CB -1.605 40.700 42.059 0.410 0.000 0.893 100 L HN 0.378 nan 8.230 nan 0.000 0.438 101 L N -0.117 121.259 121.223 0.256 0.000 1.929 101 L HA -0.223 4.117 4.340 0.000 0.000 0.229 101 L C 2.470 179.434 176.870 0.157 0.000 1.086 101 L CA 2.511 57.440 54.840 0.149 0.000 0.798 101 L CB -1.463 40.649 42.059 0.088 0.000 0.898 101 L HN 0.687 nan 8.230 nan 0.000 0.436 102 W N 0.336 121.660 121.300 0.040 0.000 2.289 102 W HA -0.399 4.261 4.660 0.000 0.000 0.331 102 W C 2.399 178.929 176.519 0.018 0.000 1.283 102 W CA 2.965 60.323 57.345 0.020 0.000 1.252 102 W CB -1.455 28.027 29.460 0.038 0.000 1.153 102 W HN 0.489 nan 8.180 nan 0.000 0.467 103 F N 1.408 120.939 119.950 -0.699 0.000 2.138 103 F HA -0.489 4.038 4.527 0.000 0.000 0.290 103 F C 2.566 177.930 175.800 -0.726 0.000 1.133 103 F CA 2.974 60.311 58.000 -1.104 0.000 1.280 103 F CB -1.749 36.932 39.000 -0.532 0.000 0.924 103 F HN 0.136 nan 8.300 nan 0.000 0.528 104 H N 0.861 119.026 119.070 -1.509 0.000 2.355 104 H HA -0.221 4.335 4.556 0.000 0.000 0.293 104 H C 2.474 177.374 175.328 -0.713 0.000 1.060 104 H CA 2.617 57.893 56.048 -1.286 0.000 1.167 104 H CB -1.120 28.229 29.762 -0.688 0.000 1.376 104 H HN 0.519 nan 8.280 nan 0.000 0.549 105 I N 0.487 120.885 120.570 -0.287 0.000 2.404 105 I HA -0.475 3.695 4.170 0.000 0.000 0.236 105 I C 2.553 178.591 176.117 -0.132 0.000 0.953 105 I CA 1.893 63.081 61.300 -0.185 0.000 1.253 105 I CB -0.899 37.061 38.000 -0.068 0.000 0.960 105 I HN 0.207 nan 8.210 nan 0.000 0.402 106 S N 0.945 116.467 115.700 -0.297 0.000 2.456 106 S HA -0.358 4.112 4.470 0.000 0.000 0.232 106 S C 2.238 176.861 174.600 0.039 0.000 1.046 106 S CA 1.875 59.927 58.200 -0.247 0.000 1.175 106 S CB -1.032 61.742 63.200 -0.710 0.000 1.129 106 S HN 0.649 nan 8.310 nan 0.000 0.420 107 A N 1.314 124.028 122.820 -0.177 0.000 1.971 107 A HA -0.162 4.158 4.320 0.000 0.000 0.222 107 A C 1.827 179.414 177.584 0.006 0.000 1.182 107 A CA 1.833 53.839 52.037 -0.051 0.000 0.649 107 A CB -1.016 17.886 19.000 -0.162 0.000 0.818 107 A HN 0.387 nan 8.150 nan 0.000 0.458 108 L N 0.291 121.480 121.223 -0.057 0.000 2.814 108 L HA -0.047 4.293 4.340 0.000 0.000 0.248 108 L C 1.497 178.421 176.870 0.089 0.000 1.169 108 L CA 2.020 56.838 54.840 -0.038 0.000 0.872 108 L CB -1.093 40.880 42.059 -0.144 0.000 1.029 108 L HN 0.689 nan 8.230 nan 0.000 0.452 109 T N -8.334 106.280 114.554 0.100 0.000 3.416 109 T HA 0.177 4.527 4.350 0.000 0.000 0.298 109 T C 0.687 175.121 174.700 -0.443 0.000 0.874 109 T CA -0.147 61.885 62.100 -0.114 0.000 0.901 109 T CB -0.563 68.227 68.868 -0.130 0.000 1.215 109 T HN -0.018 nan 8.240 nan 0.000 0.677 110 F N 1.868 121.792 119.950 -0.044 0.000 2.880 110 F HA 0.615 5.142 4.527 0.000 0.000 0.346 110 F C 1.286 177.071 175.800 -0.025 0.000 1.054 110 F CA -0.057 57.921 58.000 -0.038 0.000 1.151 110 F CB 0.966 39.932 39.000 -0.057 0.000 1.066 110 F HN 0.432 nan 8.300 nan 0.000 0.566 111 G N 2.290 111.167 108.800 0.129 0.000 3.269 111 G HA2 -0.203 3.757 3.960 0.000 0.000 0.668 111 G HA3 -0.203 3.757 3.960 0.000 0.000 0.668 111 G C 0.827 175.782 174.900 0.092 0.000 1.100 111 G CA -0.156 44.994 45.100 0.083 0.000 0.940 111 G HN 0.473 nan 8.290 nan 0.000 0.438 112 R N 1.249 121.796 120.500 0.078 0.000 2.265 112 R HA -0.307 4.033 4.340 0.000 0.000 0.256 112 R C 1.721 178.091 176.300 0.116 0.000 1.120 112 R CA 2.251 58.412 56.100 0.102 0.000 0.956 112 R CB -0.704 29.710 30.300 0.190 0.000 0.925 112 R HN 0.553 nan 8.270 nan 0.000 0.448 113 E N 0.765 121.034 120.200 0.115 0.000 2.017 113 E HA -0.240 4.110 4.350 0.000 0.000 0.220 113 E C 2.267 178.931 176.600 0.106 0.000 1.032 113 E CA 2.360 58.824 56.400 0.106 0.000 0.888 113 E CB -1.032 28.722 29.700 0.090 0.000 0.801 113 E HN 0.701 nan 8.360 nan 0.000 0.503 114 T N 0.481 115.099 114.554 0.107 0.000 2.653 114 T HA -0.239 4.111 4.350 0.000 0.000 0.267 114 T C 2.190 176.970 174.700 0.134 0.000 1.037 114 T CA 2.567 64.741 62.100 0.123 0.000 1.159 114 T CB -1.162 67.787 68.868 0.136 0.000 0.859 114 T HN 0.035 nan 8.240 nan 0.000 0.449 115 V N 2.663 122.639 119.914 0.103 0.000 2.250 115 V HA -0.245 3.875 4.120 0.000 0.000 0.253 115 V C 2.815 178.991 176.094 0.138 0.000 1.065 115 V CA 2.333 64.666 62.300 0.054 0.000 1.039 115 V CB -1.125 30.685 31.823 -0.021 0.000 0.647 115 V HN 0.521 nan 8.190 nan 0.000 0.446 116 L N -0.265 121.035 121.223 0.129 0.000 1.944 116 L HA -0.270 4.070 4.340 0.000 0.000 0.218 116 L C 2.578 179.537 176.870 0.148 0.000 1.075 116 L CA 2.257 57.173 54.840 0.127 0.000 0.767 116 L CB -1.103 41.016 42.059 0.100 0.000 0.890 116 L HN 0.335 nan 8.230 nan 0.000 0.434 117 E N -0.857 119.421 120.200 0.130 0.000 2.301 117 E HA -0.303 4.047 4.350 0.000 0.000 0.202 117 E C 1.809 178.508 176.600 0.165 0.000 1.017 117 E CA 1.620 58.091 56.400 0.119 0.000 0.831 117 E CB -0.317 29.447 29.700 0.107 0.000 0.742 117 E HN 0.432 nan 8.360 nan 0.000 0.491 118 Y N 1.961 122.319 120.300 0.097 0.000 2.044 118 Y HA -0.288 4.262 4.550 0.000 0.000 0.264 118 Y C 2.299 178.329 175.900 0.216 0.000 1.111 118 Y CA 2.155 60.328 58.100 0.122 0.000 1.088 118 Y CB -0.739 37.781 38.460 0.099 0.000 0.981 118 Y HN 0.049 nan 8.280 nan 0.000 0.478 119 L N -0.872 120.522 121.223 0.285 0.000 2.197 119 L HA -0.134 4.206 4.340 0.000 0.000 0.215 119 L C 1.908 178.852 176.870 0.124 0.000 1.095 119 L CA 1.599 56.640 54.840 0.336 0.000 0.764 119 L CB -1.947 40.372 42.059 0.433 0.000 0.897 119 L HN 0.167 nan 8.230 nan 0.000 0.436 120 V N 0.329 120.275 119.914 0.055 0.000 2.231 120 V HA -0.288 3.832 4.120 0.000 0.000 0.239 120 V C 2.635 178.693 176.094 -0.060 0.000 1.035 120 V CA 2.134 64.403 62.300 -0.052 0.000 0.989 120 V CB -1.115 30.704 31.823 -0.007 0.000 0.636 120 V HN 0.586 nan 8.190 nan 0.000 0.457 121 S N 0.080 115.783 115.700 0.004 0.000 2.381 121 S HA -0.289 4.181 4.470 0.000 0.000 0.230 121 S C 1.774 176.417 174.600 0.071 0.000 1.052 121 S CA 2.382 60.601 58.200 0.032 0.000 1.068 121 S CB -0.667 62.570 63.200 0.062 0.000 0.918 121 S HN 0.573 nan 8.310 nan 0.000 0.448 122 F N 2.729 122.607 119.950 -0.120 0.000 2.161 122 F HA -0.068 4.459 4.527 0.000 0.000 0.300 122 F C 2.157 178.011 175.800 0.091 0.000 1.089 122 F CA 1.129 59.062 58.000 -0.112 0.000 1.282 122 F CB -1.230 37.502 39.000 -0.447 0.000 1.010 122 F HN 0.168 nan 8.300 nan 0.000 0.485 123 G N 0.781 109.403 108.800 -0.296 0.000 2.672 123 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 123 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 123 G C 1.841 176.747 174.900 0.011 0.000 1.238 123 G CA 2.023 46.951 45.100 -0.287 0.000 0.791 123 G HN 0.364 nan 8.290 nan 0.000 0.606 124 V N 0.010 119.908 119.914 -0.026 0.000 2.324 124 V HA -0.233 3.887 4.120 0.000 0.000 0.250 124 V C 2.230 178.349 176.094 0.042 0.000 1.060 124 V CA 2.258 64.580 62.300 0.036 0.000 1.042 124 V CB -0.737 31.090 31.823 0.008 0.000 0.650 124 V HN 0.623 nan 8.190 nan 0.000 0.450 125 W N 0.208 121.447 121.300 -0.101 0.000 2.274 125 W HA -0.332 4.328 4.660 0.000 0.000 0.333 125 W C 2.423 178.890 176.519 -0.088 0.000 1.290 125 W CA 2.485 59.797 57.345 -0.056 0.000 1.208 125 W CB -0.501 28.986 29.460 0.044 0.000 1.155 125 W HN 0.184 nan 8.180 nan 0.000 0.462 126 I N 1.480 122.317 120.570 0.444 0.000 2.208 126 I HA -0.257 3.913 4.170 0.000 0.000 0.245 126 I C 1.821 177.917 176.117 -0.036 0.000 1.097 126 I CA 1.825 63.306 61.300 0.302 0.000 1.363 126 I CB -0.860 37.218 38.000 0.131 0.000 1.051 126 I HN 0.129 nan 8.210 nan 0.000 0.413 127 R N 0.680 121.167 120.500 -0.023 0.000 2.328 127 R HA 0.077 4.417 4.340 0.000 0.000 0.206 127 R C -0.011 176.248 176.300 -0.068 0.000 0.990 127 R CA 0.165 56.243 56.100 -0.036 0.000 1.085 127 R CB -0.876 29.470 30.300 0.077 0.000 0.998 127 R HN 0.289 nan 8.270 nan 0.000 0.484 128 T N 2.756 117.220 114.554 -0.150 0.000 2.963 128 T HA 0.266 4.616 4.350 0.000 0.000 0.343 128 T C -2.610 171.957 174.700 -0.220 0.000 1.146 128 T CA -1.586 60.411 62.100 -0.171 0.000 1.016 128 T CB 1.956 70.706 68.868 -0.197 0.000 1.046 128 T HN -0.136 nan 8.240 nan 0.000 0.496 129 P HA -0.146 nan 4.420 nan 0.000 0.265 129 P C -1.882 175.344 177.300 -0.125 0.000 1.132 129 P CA -0.525 62.541 63.100 -0.057 0.000 0.752 129 P CB 0.156 31.916 31.700 0.100 0.000 0.728 130 P HA -0.361 nan 4.420 nan 0.000 0.205 130 P C 1.262 178.410 177.300 -0.253 0.000 1.046 130 P CA 2.528 65.501 63.100 -0.212 0.000 0.968 130 P CB -0.464 31.148 31.700 -0.147 0.000 0.753 131 A N -2.157 120.450 122.820 -0.355 0.000 2.054 131 A HA -0.265 4.055 4.320 0.000 0.000 0.223 131 A C 1.891 179.169 177.584 -0.510 0.000 1.169 131 A CA 2.209 53.955 52.037 -0.485 0.000 0.655 131 A CB -1.836 16.748 19.000 -0.693 0.000 0.812 131 A HN 0.316 nan 8.150 nan 0.000 0.462 132 Y N -1.736 118.500 120.300 -0.107 0.000 2.522 132 Y HA 0.240 4.790 4.550 0.000 0.000 0.277 132 Y C 1.236 177.041 175.900 -0.158 0.000 1.104 132 Y CA -0.043 57.991 58.100 -0.110 0.000 1.260 132 Y CB -0.203 38.194 38.460 -0.104 0.000 1.151 132 Y HN 0.174 nan 8.280 nan 0.000 0.539 133 R N 2.931 123.354 120.500 -0.127 0.000 2.486 133 R HA 0.010 4.350 4.340 0.000 0.000 0.303 133 R C -2.524 173.625 176.300 -0.251 0.000 0.958 133 R CA -1.362 54.521 56.100 -0.362 0.000 1.077 133 R CB -0.104 29.769 30.300 -0.711 0.000 0.921 133 R HN -0.023 nan 8.270 nan 0.000 0.406 134 P HA -0.124 nan 4.420 nan 0.000 0.265 134 P C -2.079 175.324 177.300 0.173 0.000 1.167 134 P CA -0.452 62.678 63.100 0.049 0.000 0.760 134 P CB 0.330 32.118 31.700 0.147 0.000 0.783 135 P HA -0.081 nan 4.420 nan 0.000 0.244 135 P C -0.570 176.842 177.300 0.187 0.000 1.211 135 P CA 1.040 64.227 63.100 0.145 0.000 0.760 135 P CB -0.070 31.680 31.700 0.082 0.000 0.961 136 N N -0.611 118.255 118.700 0.277 0.000 2.578 136 N HA 0.276 5.016 4.740 0.000 0.000 0.282 136 N C -1.275 174.347 175.510 0.186 0.000 1.119 136 N CA -0.700 52.459 53.050 0.181 0.000 0.948 136 N CB 1.169 39.715 38.487 0.099 0.000 1.546 136 N HN -0.188 nan 8.380 nan 0.000 0.525 137 A N 3.422 126.138 122.820 -0.173 0.000 2.454 137 A HA 0.449 4.769 4.320 0.000 0.000 0.260 137 A C -1.825 175.538 177.584 -0.368 0.000 1.106 137 A CA -0.943 50.627 52.037 -0.780 0.000 0.780 137 A CB -0.262 17.919 19.000 -1.365 0.000 1.044 137 A HN 0.625 nan 8.150 nan 0.000 0.498 138 P HA 0.207 nan 4.420 nan 0.000 0.265 138 P C -0.628 176.676 177.300 0.006 0.000 1.187 138 P CA 0.648 63.713 63.100 -0.059 0.000 0.766 138 P CB 0.543 32.232 31.700 -0.018 0.000 0.820 139 I N 1.334 122.052 120.570 0.247 0.000 3.074 139 I HA 0.212 4.382 4.170 0.000 0.000 0.310 139 I C 1.021 177.197 176.117 0.098 0.000 1.153 139 I CA -1.355 60.153 61.300 0.348 0.000 0.993 139 I CB 1.910 39.937 38.000 0.044 0.000 1.237 139 I HN 0.117 nan 8.210 nan 0.000 0.443 140 L N 3.160 124.118 121.223 -0.440 0.000 3.240 140 L HA -0.001 4.339 4.340 0.000 0.000 0.241 140 L C 0.672 177.516 176.870 -0.044 0.000 1.473 140 L CA -0.086 54.418 54.840 -0.561 0.000 1.114 140 L CB -1.373 40.102 42.059 -0.974 0.000 1.479 140 L HN 0.630 nan 8.230 nan 0.000 0.451 141 S N -1.495 114.257 115.700 0.085 0.000 2.572 141 S HA 0.169 4.639 4.470 0.000 0.000 0.279 141 S C 0.651 175.402 174.600 0.253 0.000 1.341 141 S CA -0.927 57.366 58.200 0.155 0.000 1.043 141 S CB 0.582 63.846 63.200 0.108 0.000 0.887 141 S HN 0.362 nan 8.310 nan 0.000 0.516 142 T N 2.881 117.537 114.554 0.169 0.000 2.788 142 T HA 0.053 4.403 4.350 0.000 0.000 0.333 142 T C 1.611 176.361 174.700 0.085 0.000 1.090 142 T CA -0.363 61.775 62.100 0.062 0.000 1.094 142 T CB 0.044 68.907 68.868 -0.008 0.000 0.999 142 T HN 0.571 nan 8.240 nan 0.000 0.549 143 L N 1.307 122.561 121.223 0.051 0.000 1.943 143 L HA -0.014 4.326 4.340 0.000 0.000 0.215 143 L C -0.991 175.925 176.870 0.077 0.000 1.074 143 L CA 1.160 56.053 54.840 0.088 0.000 0.759 143 L CB -1.502 40.608 42.059 0.085 0.000 0.888 143 L HN 0.482 nan 8.230 nan 0.000 0.433 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.132 63.100 0.053 0.000 0.800 144 P CB 0.000 31.722 31.700 0.037 0.000 0.726