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 2f4v_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 0.733 121.944 121.223 -0.020 0.000 2.476 2 L HA 0.417 4.757 4.340 -0.000 0.000 0.255 2 L C 1.082 177.939 176.870 -0.022 0.000 1.218 2 L CA 0.305 55.129 54.840 -0.026 0.000 0.819 2 L CB 0.608 42.644 42.059 -0.037 0.000 1.119 2 L HN 0.939 nan 8.230 nan 0.000 0.485 3 T N -3.477 111.062 114.554 -0.025 0.000 3.138 3 T HA 0.100 4.450 4.350 -0.000 0.000 0.245 3 T C -0.207 174.479 174.700 -0.023 0.000 0.982 3 T CA -0.036 62.052 62.100 -0.021 0.000 1.134 3 T CB 0.118 68.974 68.868 -0.020 0.000 1.032 3 T HN 0.467 nan 8.240 nan 0.000 0.442 4 D N 2.316 122.695 120.400 -0.035 0.000 2.454 4 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 4 D C -2.057 174.204 176.300 -0.066 0.000 1.129 4 D CA -2.610 51.364 54.000 -0.044 0.000 0.877 4 D CB 1.839 42.612 40.800 -0.046 0.000 1.082 4 D HN -0.172 nan 8.370 nan 0.000 0.537 5 P HA -0.238 nan 4.420 nan 0.000 0.219 5 P C 1.533 178.748 177.300 -0.141 0.000 1.161 5 P CA 0.954 63.993 63.100 -0.102 0.000 0.909 5 P CB 0.237 31.878 31.700 -0.098 0.000 0.793 6 I N -0.549 119.918 120.570 -0.172 0.000 2.060 6 I HA -0.235 3.935 4.170 -0.000 0.000 0.233 6 I C 2.366 178.379 176.117 -0.173 0.000 1.054 6 I CA 1.559 62.718 61.300 -0.235 0.000 1.318 6 I CB -2.127 35.713 38.000 -0.266 0.000 1.054 6 I HN -0.057 nan 8.210 nan 0.000 0.395 7 A N 0.870 123.610 122.820 -0.132 0.000 1.827 7 A HA -0.446 3.874 4.320 -0.000 0.000 0.262 7 A C 2.143 179.660 177.584 -0.110 0.000 2.408 7 A CA 3.289 55.261 52.037 -0.108 0.000 0.827 7 A CB -1.686 17.265 19.000 -0.083 0.000 0.840 7 A HN 0.558 nan 8.150 nan 0.000 0.513 8 D N -1.757 118.581 120.400 -0.103 0.000 2.117 8 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 8 D C 2.014 178.257 176.300 -0.095 0.000 0.982 8 D CA 1.643 55.590 54.000 -0.089 0.000 0.828 8 D CB -0.197 40.556 40.800 -0.078 0.000 0.967 8 D HN 0.516 nan 8.370 nan 0.000 0.464 9 M N -0.059 119.471 119.600 -0.117 0.000 2.180 9 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 9 M C 2.086 178.317 176.300 -0.115 0.000 1.071 9 M CA 1.629 56.858 55.300 -0.118 0.000 1.096 9 M CB -0.306 32.201 32.600 -0.154 0.000 1.276 9 M HN 0.142 nan 8.290 nan 0.000 0.426 10 L N -0.858 120.283 121.223 -0.135 0.000 2.010 10 L HA -0.312 4.028 4.340 -0.000 0.000 0.219 10 L C 2.406 179.198 176.870 -0.130 0.000 1.077 10 L CA 2.176 56.933 54.840 -0.139 0.000 0.773 10 L CB -1.856 40.112 42.059 -0.151 0.000 0.892 10 L HN 0.426 nan 8.230 nan 0.000 0.436 11 T N -0.709 113.774 114.554 -0.118 0.000 2.580 11 T HA -0.230 4.119 4.350 -0.000 0.000 0.265 11 T C 2.033 176.680 174.700 -0.089 0.000 1.063 11 T CA 1.474 63.510 62.100 -0.106 0.000 1.170 11 T CB -0.275 68.538 68.868 -0.091 0.000 0.863 11 T HN 0.241 nan 8.240 nan 0.000 0.418 12 R N -0.026 120.430 120.500 -0.074 0.000 2.178 12 R HA -0.151 4.189 4.340 -0.000 0.000 0.257 12 R C 2.319 178.587 176.300 -0.053 0.000 1.163 12 R CA 1.532 57.600 56.100 -0.054 0.000 0.981 12 R CB -0.540 29.736 30.300 -0.041 0.000 0.878 12 R HN 0.451 nan 8.270 nan 0.000 0.454 13 I N -0.800 119.729 120.570 -0.070 0.000 2.235 13 I HA -0.210 3.960 4.170 -0.000 0.000 0.241 13 I C 2.616 178.683 176.117 -0.084 0.000 1.085 13 I CA 0.808 62.066 61.300 -0.070 0.000 1.378 13 I CB -0.196 37.754 38.000 -0.084 0.000 1.076 13 I HN 0.069 nan 8.210 nan 0.000 0.415 14 R N 1.079 121.511 120.500 -0.113 0.000 2.103 14 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 14 R C 2.105 178.346 176.300 -0.099 0.000 1.142 14 R CA 1.940 57.962 56.100 -0.129 0.000 0.960 14 R CB -0.228 29.978 30.300 -0.158 0.000 0.858 14 R HN 0.323 nan 8.270 nan 0.000 0.439 15 N N -0.047 118.602 118.700 -0.084 0.000 2.142 15 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 15 N C 1.496 176.970 175.510 -0.061 0.000 1.023 15 N CA 1.508 54.514 53.050 -0.073 0.000 0.852 15 N CB -0.273 38.176 38.487 -0.062 0.000 0.998 15 N HN 0.375 nan 8.380 nan 0.000 0.424 16 A N 0.622 123.419 122.820 -0.039 0.000 1.855 16 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 16 A C 2.383 179.990 177.584 0.038 0.000 1.191 16 A CA 2.383 54.417 52.037 -0.005 0.000 0.613 16 A CB -1.306 17.698 19.000 0.008 0.000 0.829 16 A HN 0.486 nan 8.150 nan 0.000 0.442 17 T N -1.502 113.089 114.554 0.062 0.000 2.665 17 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 17 T C 1.942 176.672 174.700 0.049 0.000 1.035 17 T CA 1.619 63.843 62.100 0.206 0.000 1.151 17 T CB -0.414 68.501 68.868 0.078 0.000 0.862 17 T HN 0.397 nan 8.240 nan 0.000 0.438 18 R N 1.166 121.610 120.500 -0.093 0.000 2.261 18 R HA -0.011 4.329 4.340 -0.000 0.000 0.236 18 R C 1.833 177.862 176.300 -0.450 0.000 1.141 18 R CA 1.200 57.170 56.100 -0.217 0.000 1.001 18 R CB -0.290 29.922 30.300 -0.146 0.000 0.866 18 R HN 0.581 nan 8.270 nan 0.000 0.468 19 V N -3.561 116.109 119.914 -0.406 0.000 3.078 19 V HA 0.231 4.351 4.120 -0.000 0.000 0.344 19 V C -0.890 174.984 176.094 -0.367 0.000 1.409 19 V CA -0.791 61.239 62.300 -0.450 0.000 1.146 19 V CB -0.323 31.379 31.823 -0.201 0.000 1.126 19 V HN 0.344 nan 8.190 nan 0.000 0.513 20 Y N -0.870 119.395 120.300 -0.058 0.000 3.689 20 Y HA -0.200 4.350 4.550 -0.000 0.000 0.221 20 Y C 1.038 176.848 175.900 -0.149 0.000 1.247 20 Y CA 0.554 58.472 58.100 -0.303 0.000 1.671 20 Y CB -2.457 35.712 38.460 -0.485 0.000 1.521 20 Y HN 0.489 nan 8.280 nan 0.000 0.632 21 K N 0.639 121.106 120.400 0.112 0.000 2.234 21 K HA 0.002 4.322 4.320 -0.000 0.000 0.251 21 K C 1.353 178.055 176.600 0.169 0.000 1.011 21 K CA 0.038 56.380 56.287 0.091 0.000 0.889 21 K CB 0.414 32.943 32.500 0.048 0.000 1.011 21 K HN 0.457 nan 8.250 nan 0.000 0.505 22 E N -0.069 120.177 120.200 0.076 0.000 2.276 22 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 22 E C -0.418 176.173 176.600 -0.016 0.000 0.983 22 E CA 0.322 56.766 56.400 0.074 0.000 0.861 22 E CB 0.471 30.171 29.700 0.000 0.000 0.817 22 E HN 0.603 nan 8.360 nan 0.000 0.485 23 S N -0.378 115.269 115.700 -0.088 0.000 2.635 23 S HA 0.059 4.529 4.470 -0.000 0.000 0.327 23 S C -0.667 173.842 174.600 -0.152 0.000 0.917 23 S CA -0.839 57.221 58.200 -0.233 0.000 0.827 23 S CB 0.883 63.677 63.200 -0.677 0.000 1.065 23 S HN 0.011 nan 8.310 nan 0.000 0.474 24 T N 0.674 115.184 114.554 -0.074 0.000 2.856 24 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 24 T C -1.232 173.478 174.700 0.016 0.000 1.008 24 T CA -0.547 61.536 62.100 -0.027 0.000 0.997 24 T CB 1.118 69.983 68.868 -0.006 0.000 0.992 24 T HN 0.537 nan 8.240 nan 0.000 0.454 25 D N 2.955 123.378 120.400 0.038 0.000 2.343 25 D HA 0.355 4.995 4.640 -0.000 0.000 0.255 25 D C 0.389 176.814 176.300 0.207 0.000 1.187 25 D CA -0.069 54.020 54.000 0.148 0.000 0.875 25 D CB 1.342 42.192 40.800 0.083 0.000 1.136 25 D HN 0.565 nan 8.370 nan 0.000 0.469 26 V N 1.569 121.589 119.914 0.176 0.000 2.732 26 V HA 0.739 4.859 4.120 -0.000 0.000 0.310 26 V C -2.771 173.288 176.094 -0.059 0.000 1.053 26 V CA -2.260 60.083 62.300 0.071 0.000 0.957 26 V CB 2.243 34.043 31.823 -0.039 0.000 1.018 26 V HN 0.294 nan 8.190 nan 0.000 0.452 27 P HA 0.566 nan 4.420 nan 0.000 0.284 27 P C -1.150 175.904 177.300 -0.409 0.000 1.258 27 P CA -0.465 62.100 63.100 -0.892 0.000 0.824 27 P CB 1.474 32.620 31.700 -0.924 0.000 1.038 28 A N 1.345 123.968 122.820 -0.329 0.000 2.317 28 A HA 0.642 4.962 4.320 -0.000 0.000 0.327 28 A C 0.068 177.585 177.584 -0.111 0.000 1.178 28 A CA -0.355 51.585 52.037 -0.161 0.000 0.817 28 A CB 0.482 19.433 19.000 -0.081 0.000 1.189 28 A HN 0.505 nan 8.150 nan 0.000 0.489 29 S N 1.314 116.964 115.700 -0.082 0.000 2.677 29 S HA 0.481 4.951 4.470 -0.000 0.000 0.304 29 S C 1.014 175.616 174.600 0.003 0.000 1.108 29 S CA -0.683 57.501 58.200 -0.027 0.000 0.944 29 S CB 1.261 64.459 63.200 -0.004 0.000 1.127 29 S HN 0.704 nan 8.310 nan 0.000 0.511 30 R N 0.126 120.652 120.500 0.043 0.000 2.075 30 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 30 R C 1.957 178.333 176.300 0.127 0.000 1.140 30 R CA 1.677 57.814 56.100 0.062 0.000 0.928 30 R CB -0.800 29.532 30.300 0.054 0.000 0.834 30 R HN 0.712 nan 8.270 nan 0.000 0.429 31 F N 2.304 122.230 119.950 -0.040 0.000 2.037 31 F HA -0.340 4.187 4.527 -0.000 0.000 0.296 31 F C 2.152 177.911 175.800 -0.069 0.000 1.132 31 F CA 1.900 59.874 58.000 -0.043 0.000 1.211 31 F CB -0.873 38.104 39.000 -0.038 0.000 0.951 31 F HN -0.111 nan 8.300 nan 0.000 0.503 32 K N 0.054 120.431 120.400 -0.038 0.000 2.127 32 K HA -0.296 4.024 4.320 -0.000 0.000 0.212 32 K C 2.157 178.645 176.600 -0.186 0.000 1.050 32 K CA 2.233 58.386 56.287 -0.222 0.000 0.929 32 K CB -0.423 31.960 32.500 -0.195 0.000 0.715 32 K HN 0.469 nan 8.250 nan 0.000 0.457 33 E N 0.020 120.139 120.200 -0.135 0.000 2.031 33 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 33 E C 1.876 178.380 176.600 -0.160 0.000 0.994 33 E CA 1.219 57.471 56.400 -0.247 0.000 0.800 33 E CB 0.125 29.755 29.700 -0.116 0.000 0.752 33 E HN 0.219 nan 8.360 nan 0.000 0.447 34 E N 0.391 120.599 120.200 0.013 0.000 2.130 34 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 34 E C 2.194 178.834 176.600 0.068 0.000 0.998 34 E CA 1.224 57.672 56.400 0.079 0.000 0.806 34 E CB -0.276 29.518 29.700 0.156 0.000 0.738 34 E HN 0.481 nan 8.360 nan 0.000 0.459 35 I N 0.457 121.048 120.570 0.036 0.000 2.133 35 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 35 I C 2.602 178.698 176.117 -0.034 0.000 1.074 35 I CA 0.928 62.224 61.300 -0.007 0.000 1.342 35 I CB -0.826 37.100 38.000 -0.123 0.000 1.053 35 I HN -0.014 nan 8.210 nan 0.000 0.404 36 L N 0.540 121.686 121.223 -0.128 0.000 1.991 36 L HA -0.294 4.046 4.340 -0.000 0.000 0.221 36 L C 2.897 179.782 176.870 0.025 0.000 1.079 36 L CA 1.621 56.387 54.840 -0.124 0.000 0.778 36 L CB -0.907 40.907 42.059 -0.409 0.000 0.893 36 L HN 0.227 nan 8.230 nan 0.000 0.437 37 R N -0.139 120.380 120.500 0.033 0.000 2.196 37 R HA -0.250 4.090 4.340 -0.000 0.000 0.259 37 R C 2.134 178.524 176.300 0.150 0.000 1.154 37 R CA 2.196 58.415 56.100 0.198 0.000 0.976 37 R CB -0.824 29.577 30.300 0.168 0.000 0.888 37 R HN 0.438 nan 8.270 nan 0.000 0.453 38 I N 0.269 120.908 120.570 0.114 0.000 2.500 38 I HA -0.210 3.960 4.170 -0.000 0.000 0.252 38 I C 2.094 178.304 176.117 0.155 0.000 1.142 38 I CA 0.426 61.799 61.300 0.121 0.000 1.451 38 I CB -0.141 37.927 38.000 0.113 0.000 1.093 38 I HN 0.042 nan 8.210 nan 0.000 0.430 39 L N 0.749 122.074 121.223 0.171 0.000 2.042 39 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 39 L C 2.821 179.806 176.870 0.192 0.000 1.076 39 L CA 2.216 57.209 54.840 0.254 0.000 0.749 39 L CB -1.901 40.279 42.059 0.201 0.000 0.893 39 L HN 0.284 nan 8.230 nan 0.000 0.432 40 A N 0.221 123.132 122.820 0.153 0.000 1.842 40 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 40 A C 2.450 180.064 177.584 0.049 0.000 1.206 40 A CA 2.291 54.388 52.037 0.101 0.000 0.630 40 A CB -0.781 18.291 19.000 0.119 0.000 0.839 40 A HN 0.342 nan 8.150 nan 0.000 0.447 41 R N -0.259 120.277 120.500 0.061 0.000 2.196 41 R HA -0.211 4.129 4.340 -0.000 0.000 0.259 41 R C 1.390 177.685 176.300 -0.008 0.000 1.154 41 R CA 2.224 58.344 56.100 0.033 0.000 0.976 41 R CB -0.226 30.106 30.300 0.052 0.000 0.888 41 R HN 0.612 nan 8.270 nan 0.000 0.453 42 E N -1.656 118.533 120.200 -0.019 0.000 2.481 42 E HA 0.153 4.503 4.350 -0.000 0.000 0.198 42 E C 0.700 177.081 176.600 -0.365 0.000 1.027 42 E CA 0.687 57.002 56.400 -0.142 0.000 0.900 42 E CB 0.948 30.614 29.700 -0.057 0.000 0.993 42 E HN 0.561 nan 8.360 nan 0.000 0.482 43 G N 1.388 110.057 108.800 -0.220 0.000 2.171 43 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.238 43 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.238 43 G C 0.381 175.143 174.900 -0.231 0.000 1.039 43 G CA 0.174 45.149 45.100 -0.209 0.000 0.759 43 G HN 0.233 nan 8.290 nan 0.000 0.501 44 F N -0.166 119.790 119.950 0.010 0.000 2.505 44 F HA 0.380 4.907 4.527 -0.000 0.000 0.289 44 F C 1.835 177.608 175.800 -0.044 0.000 1.101 44 F CA 0.632 58.623 58.000 -0.016 0.000 1.446 44 F CB 0.001 39.000 39.000 -0.002 0.000 1.123 44 F HN 0.373 nan 8.300 nan 0.000 0.564 45 I N -2.703 117.973 120.570 0.178 0.000 3.474 45 I HA 0.343 4.513 4.170 -0.000 0.000 0.294 45 I C 0.987 177.144 176.117 0.066 0.000 1.185 45 I CA -0.698 60.661 61.300 0.098 0.000 1.003 45 I CB 0.634 38.713 38.000 0.130 0.000 1.327 45 I HN -0.331 nan 8.210 nan 0.000 0.541 46 K N 0.260 120.705 120.400 0.074 0.000 2.358 46 K HA 0.458 4.778 4.320 -0.000 0.000 0.197 46 K C 0.176 176.799 176.600 0.038 0.000 1.025 46 K CA 0.361 56.678 56.287 0.051 0.000 1.104 46 K CB 0.459 32.998 32.500 0.066 0.000 0.855 46 K HN 0.999 nan 8.250 nan 0.000 0.531 47 G N 0.766 109.628 108.800 0.103 0.000 2.331 47 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.402 47 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.402 47 G C -1.972 173.052 174.900 0.207 0.000 1.275 47 G CA -0.768 44.385 45.100 0.088 0.000 1.003 47 G HN 0.144 nan 8.290 nan 0.000 0.500 48 Y N -1.096 119.231 120.300 0.045 0.000 2.581 48 Y HA 0.819 5.369 4.550 -0.000 0.000 0.337 48 Y C -0.734 175.203 175.900 0.061 0.000 1.108 48 Y CA -0.729 57.445 58.100 0.122 0.000 1.033 48 Y CB 1.386 39.907 38.460 0.102 0.000 1.318 48 Y HN 1.108 nan 8.280 nan 0.000 0.459 49 E N 1.676 122.014 120.200 0.231 0.000 2.317 49 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 49 E C -1.462 175.319 176.600 0.302 0.000 0.885 49 E CA -1.479 54.992 56.400 0.117 0.000 0.760 49 E CB 1.998 31.682 29.700 -0.026 0.000 1.227 49 E HN 0.737 nan 8.360 nan 0.000 0.434 50 R N 1.245 121.896 120.500 0.251 0.000 2.401 50 R HA 0.430 4.770 4.340 -0.000 0.000 0.299 50 R C -0.173 176.223 176.300 0.161 0.000 1.064 50 R CA -0.612 55.617 56.100 0.214 0.000 1.000 50 R CB 0.110 30.514 30.300 0.174 0.000 0.973 50 R HN 0.409 nan 8.270 nan 0.000 0.438 51 V N -0.477 119.539 119.914 0.170 0.000 3.102 51 V HA 0.352 4.472 4.120 -0.000 0.000 0.312 51 V C -0.759 175.415 176.094 0.133 0.000 1.135 51 V CA -1.225 61.154 62.300 0.130 0.000 1.022 51 V CB 2.416 34.309 31.823 0.116 0.000 1.056 51 V HN 0.580 nan 8.190 nan 0.000 0.436 52 D N 1.276 121.728 120.400 0.087 0.000 2.472 52 D HA 0.460 5.100 4.640 -0.000 0.000 0.234 52 D C -0.865 175.444 176.300 0.015 0.000 1.088 52 D CA 0.056 54.105 54.000 0.083 0.000 0.882 52 D CB 1.712 42.551 40.800 0.066 0.000 1.037 52 D HN 0.367 nan 8.370 nan 0.000 0.520 53 V N 3.304 123.187 119.914 -0.053 0.000 2.348 53 V HA 0.072 4.192 4.120 -0.000 0.000 0.270 53 V C -0.144 175.862 176.094 -0.147 0.000 1.037 53 V CA -0.603 61.567 62.300 -0.217 0.000 0.872 53 V CB 1.148 32.624 31.823 -0.578 0.000 1.002 53 V HN 0.590 nan 8.190 nan 0.000 0.464 54 D N 5.792 126.142 120.400 -0.083 0.000 3.651 54 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 54 D C 1.270 177.580 176.300 0.016 0.000 1.196 54 D CA 1.499 55.483 54.000 -0.026 0.000 0.897 54 D CB -0.720 40.065 40.800 -0.025 0.000 0.872 54 D HN 1.314 nan 8.370 nan 0.000 0.441 55 G N 2.593 111.410 108.800 0.028 0.000 2.244 55 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.274 55 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.274 55 G C 0.406 175.353 174.900 0.079 0.000 1.002 55 G CA 1.016 46.144 45.100 0.047 0.000 0.740 55 G HN 0.715 nan 8.290 nan 0.000 0.516 56 K N 0.635 121.114 120.400 0.131 0.000 2.507 56 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 56 K C -2.459 174.341 176.600 0.334 0.000 0.943 56 K CA -2.192 54.212 56.287 0.195 0.000 0.808 56 K CB 2.748 35.383 32.500 0.224 0.000 1.142 56 K HN -0.074 nan 8.250 nan 0.000 0.426 57 P HA -0.027 nan 4.420 nan 0.000 0.265 57 P C -1.113 176.289 177.300 0.170 0.000 1.193 57 P CA 0.312 63.526 63.100 0.190 0.000 0.765 57 P CB 0.425 32.168 31.700 0.071 0.000 0.823 58 Y N 1.544 121.863 120.300 0.032 0.000 2.965 58 Y HA 0.582 5.132 4.550 -0.000 0.000 0.310 58 Y C 0.057 175.989 175.900 0.053 0.000 1.480 58 Y CA -0.800 57.318 58.100 0.029 0.000 1.094 58 Y CB 1.174 39.649 38.460 0.025 0.000 1.377 58 Y HN 0.037 nan 8.280 nan 0.000 0.514 59 L N 1.542 122.915 121.223 0.249 0.000 2.490 59 L HA 0.390 4.730 4.340 -0.000 0.000 0.261 59 L C -0.673 176.326 176.870 0.216 0.000 1.232 59 L CA -0.242 54.715 54.840 0.196 0.000 0.892 59 L CB 1.337 43.429 42.059 0.055 0.000 1.085 59 L HN 0.376 nan 8.230 nan 0.000 0.491 60 R N 1.187 121.837 120.500 0.250 0.000 2.484 60 R HA 0.312 4.652 4.340 -0.000 0.000 0.293 60 R C -0.663 175.823 176.300 0.310 0.000 1.023 60 R CA 0.123 56.346 56.100 0.204 0.000 1.037 60 R CB 0.613 31.014 30.300 0.169 0.000 0.951 60 R HN 0.289 nan 8.270 nan 0.000 0.418 61 V N 7.193 127.216 119.914 0.182 0.000 2.250 61 V HA 0.134 4.254 4.120 -0.000 0.000 0.268 61 V C -0.825 175.399 176.094 0.215 0.000 1.043 61 V CA -0.625 61.821 62.300 0.243 0.000 0.814 61 V CB 0.468 32.366 31.823 0.125 0.000 1.072 61 V HN 0.727 nan 8.190 nan 0.000 0.451 62 Y N 4.856 125.207 120.300 0.085 0.000 2.644 62 Y HA 0.173 4.723 4.550 -0.000 0.000 0.354 62 Y C 0.778 176.699 175.900 0.036 0.000 1.166 62 Y CA -0.699 57.438 58.100 0.063 0.000 1.591 62 Y CB 0.123 38.614 38.460 0.052 0.000 1.346 62 Y HN 0.374 nan 8.280 nan 0.000 0.497 63 L N 3.677 124.959 121.223 0.098 0.000 2.474 63 L HA 0.223 4.563 4.340 -0.000 0.000 0.259 63 L C 0.154 176.932 176.870 -0.153 0.000 1.232 63 L CA -0.211 54.590 54.840 -0.065 0.000 0.821 63 L CB 0.372 42.332 42.059 -0.164 0.000 1.108 63 L HN 0.554 nan 8.230 nan 0.000 0.495 64 K N 0.146 120.290 120.400 -0.428 0.000 2.502 64 K HA 0.563 4.883 4.320 -0.000 0.000 0.257 64 K C -1.962 174.307 176.600 -0.552 0.000 0.938 64 K CA -0.592 55.509 56.287 -0.310 0.000 0.819 64 K CB 2.119 34.576 32.500 -0.072 0.000 1.333 64 K HN 0.373 nan 8.250 nan 0.000 0.434 65 Y N -0.088 120.224 120.300 0.021 0.000 2.669 65 Y HA 0.501 5.051 4.550 -0.000 0.000 0.335 65 Y C 0.920 176.801 175.900 -0.033 0.000 1.116 65 Y CA -0.616 57.475 58.100 -0.014 0.000 1.081 65 Y CB 1.344 39.762 38.460 -0.069 0.000 1.297 65 Y HN 0.806 nan 8.280 nan 0.000 0.484 66 G N 0.328 109.209 108.800 0.135 0.000 2.485 66 G HA2 0.497 4.457 3.960 -0.000 0.000 0.260 66 G HA3 0.497 4.457 3.960 -0.000 0.000 0.260 66 G C -2.645 172.271 174.900 0.026 0.000 1.459 66 G CA -1.042 44.096 45.100 0.064 0.000 1.060 66 G HN 0.409 nan 8.290 nan 0.000 0.546 67 P HA 0.379 nan 4.420 nan 0.000 0.301 67 P C -0.325 176.952 177.300 -0.039 0.000 1.350 67 P CA -1.001 62.091 63.100 -0.014 0.000 0.941 67 P CB 1.523 33.224 31.700 0.002 0.000 1.128 68 R N 1.900 122.364 120.500 -0.059 0.000 2.545 68 R HA -0.039 4.301 4.340 -0.000 0.000 0.269 68 R C 0.508 176.787 176.300 -0.036 0.000 0.970 68 R CA 0.732 56.793 56.100 -0.065 0.000 1.096 68 R CB 0.286 30.553 30.300 -0.053 0.000 0.889 68 R HN 0.491 nan 8.270 nan 0.000 0.422 69 R N 1.636 122.117 120.500 -0.031 0.000 2.875 69 R HA 0.276 4.616 4.340 -0.000 0.000 0.251 69 R C -0.512 175.786 176.300 -0.003 0.000 1.123 69 R CA -0.925 55.169 56.100 -0.009 0.000 1.064 69 R CB 1.136 31.437 30.300 0.001 0.000 1.205 69 R HN 0.511 nan 8.270 nan 0.000 0.503 70 Q N 0.503 120.307 119.800 0.006 0.000 2.341 70 Q HA 0.425 4.765 4.340 -0.000 0.000 0.268 70 Q C -0.055 175.951 176.000 0.010 0.000 1.013 70 Q CA -0.085 55.722 55.803 0.006 0.000 0.798 70 Q CB 2.024 30.767 28.738 0.008 0.000 1.253 70 Q HN 0.934 nan 8.270 nan 0.000 0.457 71 G N 4.051 112.856 108.800 0.008 0.000 2.447 71 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 71 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 71 G C -2.714 172.192 174.900 0.011 0.000 1.261 71 G CA -1.055 44.051 45.100 0.010 0.000 1.000 71 G HN 0.487 nan 8.290 nan 0.000 0.515 72 P HA 0.425 nan 4.420 nan 0.000 0.271 72 P C -0.149 177.162 177.300 0.018 0.000 1.216 72 P CA 1.342 64.450 63.100 0.014 0.000 0.771 72 P CB 0.943 32.651 31.700 0.014 0.000 0.864 73 D N 2.868 123.279 120.400 0.019 0.000 3.515 73 D HA -0.083 4.557 4.640 -0.000 0.000 0.247 73 D C -1.767 174.548 176.300 0.024 0.000 1.084 73 D CA -0.117 53.899 54.000 0.027 0.000 1.030 73 D CB -0.803 40.019 40.800 0.037 0.000 0.946 73 D HN 0.288 nan 8.370 nan 0.000 0.420 74 P HA 0.029 nan 4.420 nan 0.000 0.249 74 P C -0.350 176.934 177.300 -0.027 0.000 1.686 74 P CA 0.240 63.336 63.100 -0.008 0.000 0.873 74 P CB -0.185 31.505 31.700 -0.016 0.000 1.828 75 R N 1.318 121.819 120.500 0.002 0.000 2.294 75 R HA 0.417 4.757 4.340 -0.000 0.000 0.319 75 R C -2.275 173.987 176.300 -0.064 0.000 0.984 75 R CA -2.257 53.836 56.100 -0.012 0.000 0.861 75 R CB 0.572 30.981 30.300 0.182 0.000 1.104 75 R HN 0.083 nan 8.270 nan 0.000 0.451 76 P HA -0.172 nan 4.420 nan 0.000 0.269 76 P C -0.542 176.759 177.300 0.001 0.000 1.205 76 P CA 0.256 63.240 63.100 -0.193 0.000 0.780 76 P CB 0.515 31.970 31.700 -0.408 0.000 0.858 77 E N 1.536 121.769 120.200 0.056 0.000 2.373 77 E HA -0.009 4.341 4.350 -0.000 0.000 0.267 77 E C 0.113 176.783 176.600 0.115 0.000 1.032 77 E CA -0.249 56.224 56.400 0.121 0.000 0.889 77 E CB 0.434 30.221 29.700 0.144 0.000 0.984 77 E HN 0.323 nan 8.360 nan 0.000 0.425 78 Q N 1.681 121.529 119.800 0.080 0.000 2.392 78 Q HA 0.015 4.355 4.340 -0.000 0.000 0.262 78 Q C 0.820 176.611 176.000 -0.348 0.000 1.003 78 Q CA 0.065 55.836 55.803 -0.053 0.000 0.888 78 Q CB 1.623 30.291 28.738 -0.118 0.000 1.260 78 Q HN 0.421 nan 8.270 nan 0.000 0.435 79 V N 2.631 122.415 119.914 -0.215 0.000 2.283 79 V HA -0.072 4.048 4.120 -0.000 0.000 0.239 79 V C 1.247 177.258 176.094 -0.137 0.000 1.035 79 V CA 0.778 62.984 62.300 -0.157 0.000 1.018 79 V CB -0.122 31.691 31.823 -0.017 0.000 0.658 79 V HN 0.674 nan 8.190 nan 0.000 0.459 80 I N 1.454 121.980 120.570 -0.073 0.000 2.800 80 I HA -0.058 4.112 4.170 -0.000 0.000 0.309 80 I C 1.360 177.347 176.117 -0.216 0.000 1.182 80 I CA 0.403 61.612 61.300 -0.151 0.000 1.794 80 I CB -0.733 37.161 38.000 -0.176 0.000 1.548 80 I HN 0.423 nan 8.210 nan 0.000 0.850 81 H N 1.908 120.919 119.070 -0.098 0.000 2.462 81 H HA -0.018 4.538 4.556 -0.000 0.000 0.292 81 H C 0.402 175.493 175.328 -0.396 0.000 1.049 81 H CA 1.007 56.947 56.048 -0.179 0.000 1.334 81 H CB 0.079 29.766 29.762 -0.126 0.000 1.404 81 H HN 0.614 nan 8.280 nan 0.000 0.544 82 H N -0.994 117.727 119.070 -0.583 0.000 3.099 82 H HA 0.377 4.933 4.556 -0.000 0.000 0.342 82 H C -1.782 173.208 175.328 -0.564 0.000 1.054 82 H CA -0.877 54.709 56.048 -0.770 0.000 1.328 82 H CB 1.182 29.953 29.762 -1.652 0.000 1.876 82 H HN 0.138 nan 8.280 nan 0.000 0.495 83 I N 5.174 125.340 120.570 -0.674 0.000 2.548 83 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 83 I C -1.835 173.987 176.117 -0.492 0.000 1.103 83 I CA -0.524 60.504 61.300 -0.453 0.000 1.049 83 I CB 0.904 38.705 38.000 -0.331 0.000 1.232 83 I HN 0.579 nan 8.210 nan 0.000 0.429 84 R N 7.131 127.445 120.500 -0.309 0.000 2.532 84 R HA 0.457 4.797 4.340 -0.000 0.000 0.297 84 R C -0.907 175.340 176.300 -0.088 0.000 0.984 84 R CA -0.819 55.161 56.100 -0.199 0.000 0.884 84 R CB 2.046 32.300 30.300 -0.076 0.000 1.182 84 R HN 0.703 nan 8.270 nan 0.000 0.442 85 R N 3.989 124.434 120.500 -0.092 0.000 2.594 85 R HA 0.151 4.491 4.340 -0.000 0.000 0.272 85 R C 0.615 176.893 176.300 -0.037 0.000 1.074 85 R CA 0.095 56.155 56.100 -0.067 0.000 1.105 85 R CB 0.726 30.979 30.300 -0.077 0.000 1.008 85 R HN 0.586 nan 8.270 nan 0.000 0.472 86 I N 0.043 120.594 120.570 -0.031 0.000 3.632 86 I HA -0.003 4.167 4.170 -0.000 0.000 0.246 86 I C 0.725 176.816 176.117 -0.044 0.000 1.125 86 I CA 0.218 61.505 61.300 -0.022 0.000 1.519 86 I CB -0.730 37.266 38.000 -0.007 0.000 1.555 86 I HN 0.430 nan 8.210 nan 0.000 0.452 87 S N 2.348 118.009 115.700 -0.065 0.000 2.558 87 S HA 0.110 4.580 4.470 -0.000 0.000 0.288 87 S C -0.132 174.432 174.600 -0.060 0.000 1.318 87 S CA 0.352 58.496 58.200 -0.093 0.000 1.056 87 S CB 0.139 63.266 63.200 -0.122 0.000 0.853 87 S HN 0.143 nan 8.310 nan 0.000 0.505 88 K N 3.475 123.842 120.400 -0.056 0.000 2.498 88 K HA 0.389 4.709 4.320 -0.000 0.000 0.254 88 K C -2.886 173.698 176.600 -0.027 0.000 0.933 88 K CA -2.194 54.071 56.287 -0.037 0.000 0.806 88 K CB 1.897 34.378 32.500 -0.032 0.000 1.301 88 K HN 0.330 nan 8.250 nan 0.000 0.432 89 P HA -0.100 nan 4.420 nan 0.000 0.264 89 P C 0.656 177.955 177.300 -0.003 0.000 1.183 89 P CA 0.798 63.896 63.100 -0.003 0.000 0.763 89 P CB 0.253 31.951 31.700 -0.003 0.000 0.807 90 G N 2.614 111.417 108.800 0.006 0.000 2.309 90 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.286 90 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.286 90 G C 0.446 175.347 174.900 0.002 0.000 1.002 90 G CA 0.185 45.289 45.100 0.007 0.000 0.786 90 G HN 0.692 nan 8.290 nan 0.000 0.511 91 R N -0.338 120.156 120.500 -0.009 0.000 2.721 91 R HA 0.250 4.590 4.340 -0.000 0.000 0.272 91 R C 0.039 176.313 176.300 -0.043 0.000 1.721 91 R CA -0.801 55.291 56.100 -0.014 0.000 1.325 91 R CB 0.464 30.756 30.300 -0.014 0.000 1.271 91 R HN 0.113 nan 8.270 nan 0.000 0.556 92 R N 0.614 121.087 120.500 -0.044 0.000 2.679 92 R HA 0.427 4.767 4.340 -0.000 0.000 0.269 92 R C -0.190 175.960 176.300 -0.250 0.000 1.076 92 R CA -0.491 55.514 56.100 -0.158 0.000 1.160 92 R CB 0.727 30.982 30.300 -0.075 0.000 1.054 92 R HN 0.222 nan 8.270 nan 0.000 0.507 93 V N 2.443 122.018 119.914 -0.565 0.000 2.655 93 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 93 V C -1.408 174.313 176.094 -0.621 0.000 1.082 93 V CA -0.919 61.141 62.300 -0.401 0.000 0.899 93 V CB 1.574 33.279 31.823 -0.197 0.000 1.014 93 V HN 0.598 nan 8.190 nan 0.000 0.429 94 Y N 3.026 123.337 120.300 0.018 0.000 2.391 94 Y HA 0.753 5.303 4.550 -0.000 0.000 0.341 94 Y C -0.008 175.901 175.900 0.015 0.000 0.965 94 Y CA -1.234 56.876 58.100 0.016 0.000 1.067 94 Y CB 2.419 40.885 38.460 0.011 0.000 1.199 94 Y HN 0.565 nan 8.280 nan 0.000 0.450 95 V N 0.203 120.210 119.914 0.155 0.000 2.513 95 V HA 0.992 5.112 4.120 -0.000 0.000 0.299 95 V C 0.237 176.386 176.094 0.091 0.000 1.035 95 V CA -0.746 61.614 62.300 0.101 0.000 0.889 95 V CB 1.220 33.081 31.823 0.063 0.000 0.988 95 V HN 0.889 nan 8.190 nan 0.000 0.440 96 G N 1.520 110.358 108.800 0.065 0.000 2.502 96 G HA2 0.458 4.418 3.960 -0.000 0.000 0.305 96 G HA3 0.458 4.418 3.960 -0.000 0.000 0.305 96 G C 0.647 175.568 174.900 0.035 0.000 1.190 96 G CA -0.323 44.803 45.100 0.043 0.000 0.933 96 G HN 0.721 nan 8.290 nan 0.000 0.503 97 V N 0.614 120.544 119.914 0.027 0.000 2.392 97 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 97 V C 2.660 178.767 176.094 0.022 0.000 1.059 97 V CA 1.805 64.120 62.300 0.025 0.000 1.051 97 V CB -0.332 31.503 31.823 0.019 0.000 0.658 97 V HN 0.682 nan 8.190 nan 0.000 0.455 98 K N -0.170 120.241 120.400 0.019 0.000 2.515 98 K HA -0.133 4.187 4.320 -0.000 0.000 0.196 98 K C 1.522 178.133 176.600 0.017 0.000 1.038 98 K CA 1.029 57.325 56.287 0.015 0.000 0.967 98 K CB -0.014 32.493 32.500 0.013 0.000 0.780 98 K HN 0.638 nan 8.250 nan 0.000 0.483 99 E N 0.650 120.864 120.200 0.023 0.000 2.228 99 E HA 0.120 4.470 4.350 -0.000 0.000 0.197 99 E C 0.263 176.879 176.600 0.026 0.000 0.909 99 E CA -0.377 56.038 56.400 0.025 0.000 0.911 99 E CB 0.105 29.825 29.700 0.033 0.000 0.887 99 E HN 0.049 nan 8.360 nan 0.000 0.481 100 I N 4.728 125.317 120.570 0.031 0.000 3.461 100 I HA -0.181 3.989 4.170 -0.000 0.000 0.351 100 I C -1.967 174.165 176.117 0.025 0.000 1.167 100 I CA -0.218 61.101 61.300 0.032 0.000 1.677 100 I CB -0.129 37.890 38.000 0.032 0.000 1.231 100 I HN 0.065 nan 8.210 nan 0.000 0.443 101 P HA 0.373 nan 4.420 nan 0.000 0.281 101 P C -0.938 176.369 177.300 0.012 0.000 1.281 101 P CA -0.798 62.311 63.100 0.015 0.000 0.811 101 P CB 0.878 32.588 31.700 0.018 0.000 1.154 102 R N 0.097 120.595 120.500 -0.004 0.000 2.409 102 R HA 0.436 4.776 4.340 -0.000 0.000 0.313 102 R C -1.042 175.234 176.300 -0.041 0.000 0.953 102 R CA -0.764 55.328 56.100 -0.012 0.000 0.849 102 R CB 1.308 31.598 30.300 -0.017 0.000 1.171 102 R HN 0.216 nan 8.270 nan 0.000 0.458 103 V N 6.069 125.965 119.914 -0.030 0.000 2.339 103 V HA 0.218 4.338 4.120 -0.000 0.000 0.261 103 V C 0.197 176.187 176.094 -0.174 0.000 1.058 103 V CA -0.384 61.879 62.300 -0.061 0.000 0.897 103 V CB 0.709 32.559 31.823 0.045 0.000 1.052 103 V HN 0.738 nan 8.190 nan 0.000 0.480 104 R N 3.390 123.697 120.500 -0.322 0.000 3.056 104 R HA -0.142 4.198 4.340 -0.000 0.000 0.264 104 R C 0.674 176.828 176.300 -0.244 0.000 1.005 104 R CA 0.271 56.106 56.100 -0.441 0.000 0.665 104 R CB -1.822 28.136 30.300 -0.571 0.000 1.296 104 R HN 0.840 nan 8.270 nan 0.000 0.404 105 R N 0.048 120.439 120.500 -0.182 0.000 1.905 105 R HA -0.276 4.064 4.340 -0.000 0.000 0.184 105 R C 1.277 177.526 176.300 -0.085 0.000 0.580 105 R CA 1.952 57.986 56.100 -0.110 0.000 0.378 105 R CB -1.376 28.868 30.300 -0.094 0.000 1.514 105 R HN 0.972 nan 8.270 nan 0.000 0.562 106 G N -2.060 106.692 108.800 -0.080 0.000 2.260 106 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.179 106 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.179 106 G C 0.419 175.312 174.900 -0.010 0.000 1.002 106 G CA -0.022 45.057 45.100 -0.035 0.000 0.677 106 G HN 0.269 nan 8.290 nan 0.000 0.486 107 L N 0.594 121.800 121.223 -0.028 0.000 2.529 107 L HA 0.398 4.738 4.340 -0.000 0.000 0.223 107 L C 1.549 178.501 176.870 0.137 0.000 1.113 107 L CA 1.348 56.206 54.840 0.030 0.000 0.861 107 L CB 0.047 42.105 42.059 -0.001 0.000 1.012 107 L HN 0.420 nan 8.230 nan 0.000 0.461 108 G N 0.185 109.080 108.800 0.158 0.000 3.183 108 G HA2 0.585 4.545 3.960 -0.000 0.000 0.247 108 G HA3 0.585 4.545 3.960 -0.000 0.000 0.247 108 G C -1.061 173.985 174.900 0.243 0.000 1.211 108 G CA -0.383 44.910 45.100 0.322 0.000 0.835 108 G HN 0.007 nan 8.290 nan 0.000 0.604 109 I N -2.626 118.110 120.570 0.277 0.000 3.108 109 I HA 0.919 5.089 4.170 -0.000 0.000 0.312 109 I C -0.089 176.120 176.117 0.153 0.000 1.095 109 I CA -1.397 60.020 61.300 0.195 0.000 1.000 109 I CB 2.264 40.393 38.000 0.215 0.000 1.229 109 I HN 0.720 nan 8.210 nan 0.000 0.454 110 A N 3.806 126.694 122.820 0.113 0.000 2.325 110 A HA 0.799 5.119 4.320 -0.000 0.000 0.333 110 A C -0.693 176.943 177.584 0.088 0.000 1.155 110 A CA -0.613 51.480 52.037 0.094 0.000 0.814 110 A CB 0.744 19.788 19.000 0.074 0.000 1.206 110 A HN 0.726 nan 8.150 nan 0.000 0.482 111 I N 2.867 123.483 120.570 0.076 0.000 2.315 111 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 111 I C -0.520 175.644 176.117 0.077 0.000 1.006 111 I CA -0.165 61.182 61.300 0.079 0.000 1.265 111 I CB 0.838 38.882 38.000 0.072 0.000 1.387 111 I HN 0.484 nan 8.210 nan 0.000 0.475 112 L N 4.666 125.936 121.223 0.079 0.000 2.330 112 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 112 L C 0.040 176.961 176.870 0.084 0.000 1.013 112 L CA -0.660 54.226 54.840 0.076 0.000 0.816 112 L CB 1.498 43.595 42.059 0.063 0.000 1.287 112 L HN 0.462 nan 8.230 nan 0.000 0.435 113 S N 1.033 116.779 115.700 0.076 0.000 2.462 113 S HA 0.683 5.153 4.470 -0.000 0.000 0.294 113 S C -0.195 174.420 174.600 0.025 0.000 1.144 113 S CA -0.293 57.923 58.200 0.027 0.000 1.088 113 S CB 1.140 64.310 63.200 -0.051 0.000 1.009 113 S HN 0.820 nan 8.310 nan 0.000 0.484 114 T N 0.771 115.331 114.554 0.010 0.000 2.930 114 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 114 T C 1.335 176.030 174.700 -0.008 0.000 1.052 114 T CA -0.167 61.942 62.100 0.015 0.000 1.017 114 T CB 1.053 69.935 68.868 0.023 0.000 1.137 114 T HN 0.871 nan 8.240 nan 0.000 0.511 115 S N 0.277 115.973 115.700 -0.006 0.000 2.461 115 S HA -0.151 4.319 4.470 -0.000 0.000 0.246 115 S C 1.343 175.934 174.600 -0.013 0.000 1.007 115 S CA 0.842 59.033 58.200 -0.016 0.000 0.976 115 S CB -0.618 62.574 63.200 -0.014 0.000 0.763 115 S HN 0.772 nan 8.310 nan 0.000 0.508 116 K N 0.809 121.206 120.400 -0.005 0.000 2.353 116 K HA 0.390 4.710 4.320 -0.000 0.000 0.195 116 K C 0.859 177.459 176.600 -0.001 0.000 1.031 116 K CA 0.382 56.668 56.287 -0.001 0.000 1.079 116 K CB 0.689 33.192 32.500 0.005 0.000 0.857 116 K HN 0.534 nan 8.250 nan 0.000 0.535 117 G N 0.497 109.294 108.800 -0.006 0.000 2.371 117 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.663 117 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.663 117 G C -0.996 173.911 174.900 0.011 0.000 1.311 117 G CA -1.016 44.079 45.100 -0.009 0.000 0.985 117 G HN -0.106 nan 8.290 nan 0.000 0.566 118 V N 0.687 120.615 119.914 0.024 0.000 2.446 118 V HA 0.518 4.638 4.120 -0.000 0.000 0.276 118 V C 0.889 177.024 176.094 0.069 0.000 1.030 118 V CA 0.217 62.556 62.300 0.066 0.000 1.033 118 V CB -0.052 31.843 31.823 0.120 0.000 0.993 118 V HN 0.674 nan 8.190 nan 0.000 0.477 119 L N 3.773 125.038 121.223 0.069 0.000 2.283 119 L HA 0.688 5.028 4.340 -0.000 0.000 0.259 119 L C 0.619 177.534 176.870 0.074 0.000 1.027 119 L CA -0.671 54.208 54.840 0.064 0.000 0.828 119 L CB 2.502 44.592 42.059 0.051 0.000 1.380 119 L HN 0.708 nan 8.230 nan 0.000 0.425 120 T N -3.689 110.909 114.554 0.073 0.000 2.770 120 T HA 0.100 4.450 4.350 -0.000 0.000 0.281 120 T C 0.744 175.484 174.700 0.066 0.000 0.981 120 T CA -0.044 62.104 62.100 0.079 0.000 0.955 120 T CB 0.814 69.733 68.868 0.086 0.000 1.060 120 T HN 0.775 nan 8.240 nan 0.000 0.531 121 D N 0.388 120.827 120.400 0.066 0.000 2.085 121 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 121 D C 2.001 178.328 176.300 0.045 0.000 0.981 121 D CA 0.779 54.811 54.000 0.053 0.000 0.834 121 D CB -0.402 40.429 40.800 0.052 0.000 0.992 121 D HN 0.538 nan 8.370 nan 0.000 0.457 122 R N 0.649 121.176 120.500 0.045 0.000 2.200 122 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 122 R C 2.295 178.617 176.300 0.035 0.000 1.127 122 R CA 1.076 57.198 56.100 0.036 0.000 0.989 122 R CB -0.084 30.238 30.300 0.036 0.000 0.869 122 R HN 0.428 nan 8.270 nan 0.000 0.459 123 E N 0.022 120.247 120.200 0.042 0.000 2.016 123 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 123 E C 1.909 178.529 176.600 0.034 0.000 0.985 123 E CA 1.034 57.458 56.400 0.039 0.000 0.802 123 E CB -0.037 29.691 29.700 0.046 0.000 0.762 123 E HN 0.318 nan 8.360 nan 0.000 0.448 124 A N 1.066 123.909 122.820 0.038 0.000 2.019 124 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 124 A C 2.041 179.642 177.584 0.028 0.000 1.164 124 A CA 1.158 53.215 52.037 0.033 0.000 0.644 124 A CB -0.384 18.639 19.000 0.038 0.000 0.805 124 A HN 0.093 nan 8.150 nan 0.000 0.449 125 R N -0.246 120.271 120.500 0.028 0.000 2.078 125 R HA -0.118 4.222 4.340 -0.000 0.000 0.224 125 R C 2.345 178.656 176.300 0.019 0.000 1.149 125 R CA 1.597 57.712 56.100 0.023 0.000 0.916 125 R CB -0.416 29.898 30.300 0.023 0.000 0.821 125 R HN 0.531 nan 8.270 nan 0.000 0.434 126 K N 0.594 121.005 120.400 0.019 0.000 2.044 126 K HA -0.235 4.085 4.320 -0.000 0.000 0.224 126 K C 1.954 178.563 176.600 0.015 0.000 1.056 126 K CA 1.932 58.229 56.287 0.016 0.000 0.962 126 K CB -0.387 32.123 32.500 0.017 0.000 0.730 126 K HN 0.230 nan 8.250 nan 0.000 0.453 127 L N 0.208 121.442 121.223 0.018 0.000 2.353 127 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 127 L C 1.108 177.987 176.870 0.014 0.000 1.133 127 L CA 1.840 56.690 54.840 0.016 0.000 0.798 127 L CB -1.096 40.974 42.059 0.018 0.000 0.922 127 L HN 0.816 nan 8.230 nan 0.000 0.445 128 G N 0.313 109.122 108.800 0.016 0.000 2.212 128 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.255 128 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.255 128 G C -0.108 174.800 174.900 0.014 0.000 1.062 128 G CA 0.322 45.430 45.100 0.014 0.000 0.815 128 G HN 0.281 nan 8.290 nan 0.000 0.497 129 V N -2.258 117.666 119.914 0.018 0.000 3.049 129 V HA 0.998 5.118 4.120 -0.000 0.000 0.309 129 V C 0.692 176.802 176.094 0.027 0.000 1.148 129 V CA -0.405 61.906 62.300 0.019 0.000 0.990 129 V CB 1.650 33.482 31.823 0.016 0.000 1.039 129 V HN 1.141 nan 8.190 nan 0.000 0.430 130 G N -0.447 108.371 108.800 0.030 0.000 2.705 130 G HA2 0.948 4.908 3.960 -0.000 0.000 0.299 130 G HA3 0.948 4.908 3.960 -0.000 0.000 0.299 130 G C -0.058 174.877 174.900 0.058 0.000 1.315 130 G CA -0.236 44.891 45.100 0.045 0.000 1.045 130 G HN 1.602 nan 8.290 nan 0.000 0.517 131 G N -1.492 107.362 108.800 0.091 0.000 2.498 131 G HA2 0.340 4.300 3.960 -0.000 0.000 0.181 131 G HA3 0.340 4.300 3.960 -0.000 0.000 0.181 131 G C -1.294 173.731 174.900 0.207 0.000 1.169 131 G CA -0.552 44.632 45.100 0.140 0.000 0.992 131 G HN 0.670 nan 8.290 nan 0.000 0.490 132 E N 0.436 120.745 120.200 0.182 0.000 2.223 132 E HA 0.421 4.771 4.350 -0.000 0.000 0.282 132 E C -0.186 176.417 176.600 0.005 0.000 1.046 132 E CA -0.411 56.012 56.400 0.039 0.000 0.857 132 E CB 0.822 30.532 29.700 0.016 0.000 1.055 132 E HN 0.355 nan 8.360 nan 0.000 0.409 133 L N 5.847 127.044 121.223 -0.043 0.000 2.433 133 L HA 0.034 4.374 4.340 -0.000 0.000 0.275 133 L C 0.669 177.531 176.870 -0.013 0.000 1.128 133 L CA -0.003 54.831 54.840 -0.010 0.000 0.875 133 L CB 0.452 42.501 42.059 -0.017 0.000 1.171 133 L HN 0.777 nan 8.230 nan 0.000 0.463 134 I N 3.985 124.573 120.570 0.029 0.000 2.364 134 I HA -0.040 4.130 4.170 -0.000 0.000 0.241 134 I C 0.790 176.906 176.117 -0.002 0.000 1.082 134 I CA 0.828 62.145 61.300 0.029 0.000 1.401 134 I CB 0.217 38.264 38.000 0.077 0.000 1.126 134 I HN 0.770 nan 8.210 nan 0.000 0.429 135 C N -2.383 116.923 119.300 0.010 0.000 3.266 135 C HA 0.627 5.087 4.460 -0.000 0.000 0.369 135 C C -1.137 173.874 174.990 0.035 0.000 1.580 135 C CA -0.853 58.165 59.018 0.000 0.000 1.165 135 C CB 1.579 29.292 27.740 -0.044 0.000 1.835 135 C HN 0.374 nan 8.230 nan 0.000 0.433 136 E N 0.537 120.764 120.200 0.045 0.000 2.565 136 E HA 0.508 4.858 4.350 -0.000 0.000 0.343 136 E C -2.019 174.679 176.600 0.163 0.000 0.968 136 E CA -0.041 56.438 56.400 0.133 0.000 0.773 136 E CB 1.901 31.706 29.700 0.175 0.000 1.513 136 E HN 0.761 nan 8.360 nan 0.000 0.384 137 V N 5.985 125.974 119.914 0.125 0.000 2.419 137 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 137 V C -0.018 176.091 176.094 0.025 0.000 1.017 137 V CA -0.767 61.479 62.300 -0.090 0.000 0.844 137 V CB 0.470 32.060 31.823 -0.387 0.000 1.011 137 V HN 0.451 nan 8.190 nan 0.000 0.429 138 W N 0.000 121.283 121.300 -0.028 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.414 57.345 0.115 0.000 1.226 138 W CB 0.000 29.521 29.460 0.102 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535