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 3q7h_1_J DATA FIRST_RESID 4 DATA SEQUENCE LVPXVVEXXX XXXXXYDIYS RLLKDRVIFL VGQVEDHXAN LAIAQXLFLE DATA SEQUENCE SENPNKDINL YINSPGGAVT SAXAIYDTXQ FVKPDVRTLC IGQAASAGAL DATA SEQUENCE LLAGGAKGKR HCLPHSSVXI HQVLGGYQGQ GTDIQIHAKQ TQRVSDQLNQ DATA SEQUENCE ILAKHTGKDI ERVEKDTNRD YFLTPEEAVE YGLIDSIFKE RP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.834 176.870 -0.061 0.000 1.165 4 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 4 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 5 V N 2.751 122.611 119.914 -0.090 0.000 2.398 5 V HA 0.882 5.007 4.120 0.008 0.000 0.286 5 V C -1.134 174.904 176.094 -0.094 0.000 1.026 5 V CA -1.004 61.233 62.300 -0.105 0.000 0.868 5 V CB 1.258 32.984 31.823 -0.161 0.000 0.982 5 V HN 1.246 nan 8.190 nan 0.000 0.443 9 V N 1.009 120.894 119.914 -0.047 0.000 2.307 9 V HA -0.010 4.115 4.120 0.008 0.000 0.245 9 V C 1.176 177.199 176.094 -0.118 0.000 1.045 9 V CA 2.687 64.933 62.300 -0.089 0.000 1.024 9 V CB -0.228 31.547 31.823 -0.081 0.000 0.651 9 V HN 1.079 nan 8.190 nan 0.000 0.449 20 D N 1.663 122.149 120.400 0.145 0.000 2.383 20 D HA 0.159 4.804 4.640 0.008 0.000 0.248 20 D C 1.063 177.360 176.300 -0.004 0.000 1.170 20 D CA -0.422 53.604 54.000 0.044 0.000 0.977 20 D CB 1.905 42.726 40.800 0.035 0.000 1.120 20 D HN 0.499 nan 8.370 nan 0.000 0.481 21 I N 0.167 120.652 120.570 -0.142 0.000 2.264 21 I HA -0.283 3.892 4.170 0.008 0.000 0.248 21 I C 1.806 177.789 176.117 -0.225 0.000 1.111 21 I CA 1.279 62.440 61.300 -0.231 0.000 1.382 21 I CB -0.543 37.232 38.000 -0.375 0.000 1.060 21 I HN 0.374 nan 8.210 nan 0.000 0.418 22 Y N 0.280 120.518 120.300 -0.103 0.000 2.224 22 Y HA -0.169 4.391 4.550 0.016 0.000 0.289 22 Y C 2.810 178.683 175.900 -0.044 0.000 1.146 22 Y CA 1.395 59.435 58.100 -0.099 0.000 1.182 22 Y CB -1.302 37.101 38.460 -0.095 0.000 0.983 22 Y HN 0.143 nan 8.280 nan 0.000 0.524 23 S N -0.310 115.457 115.700 0.112 0.000 2.383 23 S HA -0.184 4.291 4.470 0.008 0.000 0.227 23 S C 2.075 176.584 174.600 -0.152 0.000 1.026 23 S CA 1.231 59.470 58.200 0.065 0.000 0.981 23 S CB -0.236 63.083 63.200 0.198 0.000 0.818 23 S HN 0.254 nan 8.310 nan 0.000 0.472 24 R N 1.957 122.306 120.500 -0.251 0.000 2.083 24 R HA 0.056 4.400 4.340 0.008 0.000 0.237 24 R C 1.975 178.144 176.300 -0.219 0.000 1.137 24 R CA 1.486 57.323 56.100 -0.439 0.000 0.951 24 R CB -1.174 28.969 30.300 -0.262 0.000 0.851 24 R HN 0.427 nan 8.270 nan 0.000 0.434 25 L N 0.041 121.223 121.223 -0.068 0.000 2.083 25 L HA -0.147 4.198 4.340 0.008 0.000 0.209 25 L C 2.250 179.130 176.870 0.018 0.000 1.083 25 L CA 0.781 55.630 54.840 0.016 0.000 0.752 25 L CB -0.556 41.592 42.059 0.148 0.000 0.899 25 L HN 0.209 nan 8.230 nan 0.000 0.433 26 L N 0.341 121.588 121.223 0.041 0.000 2.189 26 L HA -0.253 4.092 4.340 0.008 0.000 0.214 26 L C 2.451 179.370 176.870 0.083 0.000 1.097 26 L CA 1.746 56.635 54.840 0.082 0.000 0.764 26 L CB -0.563 41.564 42.059 0.112 0.000 0.900 26 L HN 0.129 nan 8.230 nan 0.000 0.436 27 K N -0.885 119.514 120.400 -0.003 0.000 2.211 27 K HA -0.131 4.194 4.320 0.008 0.000 0.203 27 K C 0.666 177.264 176.600 -0.003 0.000 1.050 27 K CA 1.329 57.615 56.287 -0.001 0.000 0.945 27 K CB 0.045 32.474 32.500 -0.118 0.000 0.732 27 K HN 0.378 nan 8.250 nan 0.000 0.451 28 D N 0.454 120.844 120.400 -0.018 0.000 2.342 28 D HA 0.051 4.696 4.640 0.008 0.000 0.221 28 D C -0.419 175.865 176.300 -0.026 0.000 1.101 28 D CA 0.125 54.114 54.000 -0.020 0.000 0.837 28 D CB 0.332 41.120 40.800 -0.020 0.000 0.938 28 D HN 0.127 nan 8.370 nan 0.000 0.508 29 R N -0.805 119.687 120.500 -0.015 0.000 3.532 29 R HA -0.118 4.227 4.340 0.008 0.000 0.284 29 R C -0.775 175.486 176.300 -0.066 0.000 1.140 29 R CA 0.129 56.213 56.100 -0.026 0.000 0.768 29 R CB -2.364 27.913 30.300 -0.038 0.000 1.252 29 R HN 0.024 nan 8.270 nan 0.000 0.454 30 V N 2.119 121.984 119.914 -0.082 0.000 2.384 30 V HA 0.493 4.617 4.120 0.008 0.000 0.287 30 V C 0.590 176.632 176.094 -0.086 0.000 1.020 30 V CA -0.493 61.679 62.300 -0.212 0.000 0.850 30 V CB 1.944 33.585 31.823 -0.304 0.000 0.987 30 V HN 0.156 nan 8.190 nan 0.000 0.436 31 I N 4.803 125.291 120.570 -0.137 0.000 2.404 31 I HA 0.454 4.629 4.170 0.008 0.000 0.293 31 I C -0.768 175.308 176.117 -0.068 0.000 0.992 31 I CA -0.349 60.941 61.300 -0.017 0.000 1.149 31 I CB 1.760 39.755 38.000 -0.008 0.000 1.315 31 I HN 0.417 nan 8.210 nan 0.000 0.446 32 F N 6.131 126.015 119.950 -0.111 0.000 2.411 32 F HA 0.367 4.896 4.527 0.004 0.000 0.350 32 F C -0.038 175.703 175.800 -0.099 0.000 1.114 32 F CA -0.532 57.412 58.000 -0.093 0.000 1.135 32 F CB 1.371 40.242 39.000 -0.214 0.000 1.120 32 F HN 0.286 nan 8.300 nan 0.000 0.495 33 L N 7.022 128.293 121.223 0.080 0.000 2.337 33 L HA 0.622 4.966 4.340 0.008 0.000 0.269 33 L C -0.853 176.065 176.870 0.080 0.000 1.018 33 L CA -0.427 54.446 54.840 0.054 0.000 0.876 33 L CB 0.647 42.724 42.059 0.030 0.000 1.236 33 L HN 0.410 nan 8.230 nan 0.000 0.436 34 V N 2.179 122.139 119.914 0.078 0.000 3.102 34 V HA 1.085 5.210 4.120 0.008 0.000 0.312 34 V C 0.366 176.501 176.094 0.068 0.000 1.135 34 V CA 0.081 62.438 62.300 0.095 0.000 1.022 34 V CB 1.098 33.005 31.823 0.140 0.000 1.056 34 V HN 1.109 nan 8.190 nan 0.000 0.436 35 G N 1.452 110.295 108.800 0.071 0.000 2.693 35 G HA2 -0.118 3.847 3.960 0.008 0.000 0.226 35 G HA3 -0.118 3.847 3.960 0.008 0.000 0.226 35 G C -0.471 174.460 174.900 0.053 0.000 1.354 35 G CA -0.002 45.134 45.100 0.060 0.000 0.873 35 G HN 1.206 nan 8.290 nan 0.000 0.562 36 Q N -0.535 119.294 119.800 0.049 0.000 2.300 36 Q HA 0.311 4.655 4.340 0.008 0.000 0.280 36 Q C 0.686 176.714 176.000 0.047 0.000 1.033 36 Q CA -0.058 55.773 55.803 0.046 0.000 0.903 36 Q CB 1.210 29.974 28.738 0.044 0.000 1.195 36 Q HN 0.633 nan 8.270 nan 0.000 0.386 37 V N 4.531 124.470 119.914 0.042 0.000 2.397 37 V HA 0.004 4.129 4.120 0.008 0.000 0.262 37 V C 0.208 176.329 176.094 0.044 0.000 1.047 37 V CA 0.149 62.473 62.300 0.040 0.000 1.003 37 V CB -0.110 31.731 31.823 0.030 0.000 1.037 37 V HN 0.738 nan 8.190 nan 0.000 0.480 38 E N 2.299 122.530 120.200 0.052 0.000 2.456 38 E HA 0.454 4.808 4.350 0.008 0.000 0.276 38 E C 0.004 176.643 176.600 0.065 0.000 0.981 38 E CA -0.842 55.592 56.400 0.056 0.000 0.814 38 E CB 0.596 30.331 29.700 0.059 0.000 1.382 38 E HN 0.106 nan 8.360 nan 0.000 0.459 39 D N -0.473 119.967 120.400 0.067 0.000 2.123 39 D HA -0.114 4.531 4.640 0.008 0.000 0.196 39 D C 0.490 176.830 176.300 0.066 0.000 0.992 39 D CA 1.572 55.608 54.000 0.059 0.000 0.833 39 D CB -0.505 40.328 40.800 0.055 0.000 0.954 39 D HN 0.579 nan 8.370 nan 0.000 0.455 43 N N 0.882 119.551 118.700 -0.051 0.000 2.244 43 N HA -0.020 4.725 4.740 0.008 0.000 0.183 43 N C 1.671 177.134 175.510 -0.080 0.000 1.016 43 N CA 1.402 54.414 53.050 -0.063 0.000 0.866 43 N CB -0.332 38.109 38.487 -0.077 0.000 0.980 43 N HN 0.587 nan 8.380 nan 0.000 0.430 44 L N 0.735 121.884 121.223 -0.124 0.000 2.027 44 L HA -0.107 4.238 4.340 0.008 0.000 0.206 44 L C 2.490 179.338 176.870 -0.037 0.000 1.074 44 L CA 1.080 55.861 54.840 -0.099 0.000 0.745 44 L CB -0.536 41.448 42.059 -0.125 0.000 0.898 44 L HN 0.099 nan 8.230 nan 0.000 0.433 45 A N 0.518 123.324 122.820 -0.024 0.000 1.865 45 A HA -0.218 4.107 4.320 0.008 0.000 0.217 45 A C 2.203 179.798 177.584 0.019 0.000 1.191 45 A CA 1.697 53.735 52.037 0.003 0.000 0.623 45 A CB -0.761 18.243 19.000 0.006 0.000 0.826 45 A HN 0.329 nan 8.150 nan 0.000 0.444 46 I N -0.181 120.398 120.570 0.014 0.000 2.151 46 I HA -0.348 3.827 4.170 0.008 0.000 0.243 46 I C 2.976 179.120 176.117 0.046 0.000 1.080 46 I CA 1.288 62.606 61.300 0.029 0.000 1.339 46 I CB -0.339 37.671 38.000 0.018 0.000 1.039 46 I HN 0.380 nan 8.210 nan 0.000 0.409 47 A N -0.243 122.597 122.820 0.033 0.000 1.933 47 A HA -0.166 4.159 4.320 0.008 0.000 0.218 47 A C 1.564 179.209 177.584 0.101 0.000 1.175 47 A CA 1.027 53.096 52.037 0.053 0.000 0.628 47 A CB -0.534 18.476 19.000 0.017 0.000 0.814 47 A HN 0.447 nan 8.150 nan 0.000 0.444 51 F N 1.935 121.897 119.950 0.019 0.000 2.102 51 F HA -0.082 4.446 4.527 0.002 0.000 0.298 51 F C 1.973 177.779 175.800 0.009 0.000 1.105 51 F CA 1.954 59.964 58.000 0.016 0.000 1.239 51 F CB -0.141 38.870 39.000 0.018 0.000 0.991 51 F HN -0.088 nan 8.300 nan 0.000 0.474 52 L N 0.254 121.321 121.223 -0.260 0.000 2.083 52 L HA -0.206 4.138 4.340 0.008 0.000 0.209 52 L C 2.575 179.287 176.870 -0.264 0.000 1.083 52 L CA 1.938 56.567 54.840 -0.351 0.000 0.752 52 L CB -0.886 41.107 42.059 -0.110 0.000 0.899 52 L HN 0.330 nan 8.230 nan 0.000 0.433 53 E N -0.219 119.889 120.200 -0.153 0.000 2.051 53 E HA -0.252 4.103 4.350 0.008 0.000 0.192 53 E C 2.328 178.844 176.600 -0.139 0.000 0.991 53 E CA 1.474 57.801 56.400 -0.122 0.000 0.799 53 E CB 0.033 29.684 29.700 -0.081 0.000 0.748 53 E HN 0.286 nan 8.360 nan 0.000 0.449 54 S N 0.038 115.652 115.700 -0.143 0.000 2.370 54 S HA -0.178 4.297 4.470 0.008 0.000 0.226 54 S C 1.830 176.324 174.600 -0.176 0.000 1.033 54 S CA 1.283 59.412 58.200 -0.120 0.000 1.011 54 S CB -0.252 62.917 63.200 -0.052 0.000 0.852 54 S HN 0.286 nan 8.310 nan 0.000 0.457 55 E N 1.229 121.229 120.200 -0.334 0.000 2.031 55 E HA -0.027 4.328 4.350 0.008 0.000 0.193 55 E C 0.715 177.210 176.600 -0.176 0.000 0.994 55 E CA 0.870 57.087 56.400 -0.305 0.000 0.800 55 E CB -0.266 29.136 29.700 -0.496 0.000 0.752 55 E HN 0.502 nan 8.360 nan 0.000 0.447 56 N N -0.770 117.828 118.700 -0.170 0.000 2.572 56 N HA 0.083 4.828 4.740 0.008 0.000 0.287 56 N C -2.541 172.907 175.510 -0.103 0.000 1.136 56 N CA -1.498 51.486 53.050 -0.111 0.000 0.900 56 N CB 1.765 40.197 38.487 -0.092 0.000 1.484 56 N HN -0.262 nan 8.380 nan 0.000 0.526 57 P HA 0.087 nan 4.420 nan 0.000 0.237 57 P C 0.070 177.326 177.300 -0.073 0.000 1.178 57 P CA 0.630 63.679 63.100 -0.086 0.000 0.766 57 P CB 0.619 32.269 31.700 -0.082 0.000 0.876 58 N N -0.470 118.193 118.700 -0.062 0.000 2.348 58 N HA 0.065 4.810 4.740 0.008 0.000 0.183 58 N C 0.591 176.077 175.510 -0.041 0.000 1.094 58 N CA 0.188 53.209 53.050 -0.048 0.000 0.885 58 N CB 0.542 39.005 38.487 -0.040 0.000 1.065 58 N HN 0.233 nan 8.380 nan 0.000 0.472 59 K N 1.677 122.050 120.400 -0.045 0.000 2.185 59 K HA 0.118 4.443 4.320 0.008 0.000 0.271 59 K C -0.520 176.060 176.600 -0.033 0.000 1.013 59 K CA -0.487 55.779 56.287 -0.035 0.000 0.943 59 K CB 0.800 33.276 32.500 -0.039 0.000 0.998 59 K HN -0.036 nan 8.250 nan 0.000 0.468 60 D N 1.684 122.073 120.400 -0.017 0.000 2.419 60 D HA 0.040 4.685 4.640 0.008 0.000 0.236 60 D C 0.151 176.441 176.300 -0.017 0.000 1.165 60 D CA 0.408 54.403 54.000 -0.008 0.000 0.882 60 D CB 0.522 41.332 40.800 0.016 0.000 1.201 60 D HN 0.258 nan 8.370 nan 0.000 0.443 61 I N 1.908 122.469 120.570 -0.015 0.000 2.412 61 I HA 0.170 4.344 4.170 0.008 0.000 0.296 61 I C 0.177 176.291 176.117 -0.005 0.000 0.987 61 I CA -0.731 60.557 61.300 -0.020 0.000 1.180 61 I CB 1.032 39.019 38.000 -0.022 0.000 1.340 61 I HN 0.028 nan 8.210 nan 0.000 0.455 62 N N 6.503 125.184 118.700 -0.032 0.000 2.424 62 N HA 0.350 5.095 4.740 0.008 0.000 0.271 62 N C -1.199 174.261 175.510 -0.082 0.000 0.985 62 N CA -0.560 52.479 53.050 -0.017 0.000 0.921 62 N CB 2.676 41.138 38.487 -0.042 0.000 1.149 62 N HN 0.294 nan 8.380 nan 0.000 0.492 63 L N 4.350 125.597 121.223 0.041 0.000 2.295 63 L HA 0.383 4.728 4.340 0.008 0.000 0.281 63 L C -1.412 175.554 176.870 0.160 0.000 1.018 63 L CA -0.621 54.231 54.840 0.021 0.000 0.841 63 L CB 0.009 42.079 42.059 0.019 0.000 1.218 63 L HN 0.328 nan 8.230 nan 0.000 0.424 64 Y N 5.869 126.015 120.300 -0.257 0.000 2.350 64 Y HA 0.459 5.013 4.550 0.006 0.000 0.340 64 Y C 0.278 176.032 175.900 -0.244 0.000 1.006 64 Y CA -1.216 56.682 58.100 -0.338 0.000 1.166 64 Y CB 0.807 38.833 38.460 -0.724 0.000 1.168 64 Y HN 0.400 nan 8.280 nan 0.000 0.502 65 I N 3.982 124.559 120.570 0.011 0.000 2.404 65 I HA 0.292 4.467 4.170 0.008 0.000 0.293 65 I C -0.147 175.994 176.117 0.040 0.000 0.992 65 I CA -0.641 60.672 61.300 0.022 0.000 1.149 65 I CB 1.548 39.554 38.000 0.009 0.000 1.315 65 I HN 0.463 nan 8.210 nan 0.000 0.446 66 N N 3.973 122.718 118.700 0.075 0.000 2.685 66 N HA 0.210 4.954 4.740 0.008 0.000 0.252 66 N C -1.632 173.926 175.510 0.080 0.000 1.261 66 N CA -0.106 52.997 53.050 0.087 0.000 0.768 66 N CB 1.385 39.955 38.487 0.138 0.000 1.304 66 N HN 0.528 nan 8.380 nan 0.000 0.536 67 S N 3.034 118.768 115.700 0.056 0.000 2.733 67 S HA 0.554 5.028 4.470 0.008 0.000 0.294 67 S C -2.339 172.287 174.600 0.044 0.000 1.149 67 S CA -1.144 57.086 58.200 0.049 0.000 1.034 67 S CB 1.432 64.654 63.200 0.036 0.000 1.015 67 S HN 0.330 nan 8.310 nan 0.000 0.486 68 P HA 0.336 nan 4.420 nan 0.000 0.261 68 P C 0.563 177.897 177.300 0.057 0.000 1.268 68 P CA 0.225 63.360 63.100 0.059 0.000 0.833 68 P CB 0.298 32.038 31.700 0.066 0.000 1.231 69 G N -1.885 106.943 108.800 0.047 0.000 2.340 69 G HA2 0.522 4.487 3.960 0.008 0.000 0.299 69 G HA3 0.522 4.487 3.960 0.008 0.000 0.299 69 G C -1.031 173.896 174.900 0.045 0.000 1.291 69 G CA -0.002 45.129 45.100 0.053 0.000 0.841 69 G HN 0.291 nan 8.290 nan 0.000 0.500 70 G N -1.954 106.879 108.800 0.055 0.000 2.357 70 G HA2 0.559 4.523 3.960 0.008 0.000 0.643 70 G HA3 0.559 4.523 3.960 0.008 0.000 0.643 70 G C -0.199 174.731 174.900 0.050 0.000 1.358 70 G CA 0.408 45.536 45.100 0.048 0.000 0.986 70 G HN 2.240 nan 8.290 nan 0.000 0.620 71 A N -0.181 122.667 122.820 0.047 0.000 2.366 71 A HA 0.677 5.002 4.320 0.008 0.000 0.272 71 A C 1.635 179.238 177.584 0.032 0.000 1.135 71 A CA 0.450 52.516 52.037 0.048 0.000 0.804 71 A CB 1.124 20.151 19.000 0.046 0.000 1.064 71 A HN 1.777 nan 8.150 nan 0.000 0.499 72 V N 2.726 122.657 119.914 0.028 0.000 2.324 72 V HA -0.280 3.845 4.120 0.008 0.000 0.250 72 V C 2.885 178.985 176.094 0.009 0.000 1.060 72 V CA 2.911 65.213 62.300 0.003 0.000 1.042 72 V CB -1.339 30.482 31.823 -0.004 0.000 0.650 72 V HN 1.112 nan 8.190 nan 0.000 0.450 73 T N -2.366 112.200 114.554 0.021 0.000 2.737 73 T HA -0.229 4.126 4.350 0.008 0.000 0.269 73 T C 1.921 176.637 174.700 0.027 0.000 1.040 73 T CA 1.905 64.019 62.100 0.024 0.000 1.142 73 T CB -0.546 68.341 68.868 0.031 0.000 0.861 73 T HN 0.447 nan 8.240 nan 0.000 0.456 74 S N 1.914 117.632 115.700 0.030 0.000 2.368 74 S HA 0.365 4.840 4.470 0.008 0.000 0.224 74 S C 1.663 176.283 174.600 0.034 0.000 1.029 74 S CA 0.401 58.621 58.200 0.033 0.000 0.988 74 S CB -0.671 62.550 63.200 0.036 0.000 0.838 74 S HN 0.913 nan 8.310 nan 0.000 0.462 78 I N -0.321 120.290 120.570 0.069 0.000 2.252 78 I HA -0.190 3.985 4.170 0.008 0.000 0.245 78 I C 2.351 178.513 176.117 0.074 0.000 1.102 78 I CA 2.088 63.424 61.300 0.060 0.000 1.385 78 I CB -0.381 37.651 38.000 0.053 0.000 1.064 78 I HN 0.593 nan 8.210 nan 0.000 0.414 79 Y N 2.134 122.436 120.300 0.003 0.000 2.097 79 Y HA -0.336 4.207 4.550 -0.011 0.000 0.282 79 Y C 2.197 178.115 175.900 0.030 0.000 1.152 79 Y CA 1.954 60.056 58.100 0.003 0.000 1.136 79 Y CB -0.302 38.156 38.460 -0.002 0.000 0.975 79 Y HN 0.151 nan 8.280 nan 0.000 0.498 80 D N -0.230 120.230 120.400 0.099 0.000 2.178 80 D HA -0.085 4.560 4.640 0.008 0.000 0.201 80 D C 0.990 177.285 176.300 -0.008 0.000 0.980 80 D CA 1.307 55.323 54.000 0.026 0.000 0.842 80 D CB -0.474 40.382 40.800 0.094 0.000 0.948 80 D HN 0.312 nan 8.370 nan 0.000 0.472 84 F N 3.919 123.817 119.950 -0.088 0.000 2.146 84 F HA -0.005 4.536 4.527 0.025 0.000 0.298 84 F C 1.210 176.985 175.800 -0.042 0.000 1.096 84 F CA 1.042 59.013 58.000 -0.049 0.000 1.275 84 F CB 0.229 39.208 39.000 -0.035 0.000 1.008 84 F HN -0.104 nan 8.300 nan 0.000 0.480 85 V N -0.362 119.496 119.914 -0.093 0.000 2.811 85 V HA 0.117 4.242 4.120 0.008 0.000 0.302 85 V C 1.159 177.145 176.094 -0.180 0.000 1.063 85 V CA -0.899 61.286 62.300 -0.193 0.000 1.088 85 V CB 1.071 32.857 31.823 -0.062 0.000 0.982 85 V HN 0.280 nan 8.190 nan 0.000 0.485 86 K N 2.324 122.608 120.400 -0.193 0.000 2.057 86 K HA 0.049 4.374 4.320 0.008 0.000 0.207 86 K C -1.454 175.090 176.600 -0.093 0.000 1.049 86 K CA 1.113 57.315 56.287 -0.142 0.000 0.931 86 K CB -1.391 31.029 32.500 -0.135 0.000 0.714 86 K HN 0.629 nan 8.250 nan 0.000 0.440 87 P HA -0.012 nan 4.420 nan 0.000 0.268 87 P C -0.825 176.448 177.300 -0.045 0.000 1.205 87 P CA 0.107 63.172 63.100 -0.059 0.000 0.771 87 P CB 0.426 32.091 31.700 -0.058 0.000 0.858 88 D N 1.016 121.399 120.400 -0.029 0.000 2.455 88 D HA 0.065 4.710 4.640 0.008 0.000 0.241 88 D C -0.273 176.021 176.300 -0.011 0.000 1.138 88 D CA 0.407 54.398 54.000 -0.016 0.000 0.877 88 D CB 0.373 41.174 40.800 0.000 0.000 1.187 88 D HN -0.054 nan 8.370 nan 0.000 0.451 89 V N 4.086 123.993 119.914 -0.013 0.000 2.311 89 V HA 0.229 4.354 4.120 0.008 0.000 0.275 89 V C 0.649 176.750 176.094 0.013 0.000 1.022 89 V CA -0.751 61.545 62.300 -0.007 0.000 0.830 89 V CB 1.009 32.816 31.823 -0.026 0.000 1.012 89 V HN 0.349 nan 8.190 nan 0.000 0.452 90 R N 3.440 123.969 120.500 0.048 0.000 2.441 90 R HA 0.544 4.889 4.340 0.008 0.000 0.284 90 R C -0.101 176.258 176.300 0.098 0.000 1.070 90 R CA -0.090 56.065 56.100 0.092 0.000 1.047 90 R CB 1.090 31.483 30.300 0.156 0.000 1.016 90 R HN 0.805 nan 8.270 nan 0.000 0.477 91 T N 2.366 116.966 114.554 0.075 0.000 2.848 91 T HA 0.470 4.824 4.350 0.008 0.000 0.285 91 T C -0.962 173.775 174.700 0.062 0.000 0.995 91 T CA -0.961 61.174 62.100 0.058 0.000 0.970 91 T CB 1.525 70.386 68.868 -0.011 0.000 0.976 91 T HN 0.371 nan 8.240 nan 0.000 0.441 92 L N 3.111 124.367 121.223 0.055 0.000 2.381 92 L HA 0.692 5.037 4.340 0.008 0.000 0.274 92 L C -0.556 176.255 176.870 -0.097 0.000 0.988 92 L CA -0.859 53.951 54.840 -0.051 0.000 0.824 92 L CB 1.509 43.433 42.059 -0.224 0.000 1.263 92 L HN 1.088 nan 8.230 nan 0.000 0.410 93 C N 6.617 125.868 119.300 -0.082 0.000 2.256 93 C HA 0.364 4.829 4.460 0.008 0.000 0.333 93 C C 1.893 176.843 174.990 -0.067 0.000 1.183 93 C CA -0.649 58.333 59.018 -0.060 0.000 1.692 93 C CB -1.463 26.251 27.740 -0.043 0.000 2.274 93 C HN 0.909 nan 8.230 nan 0.000 0.509 94 I N 3.903 124.433 120.570 -0.067 0.000 2.286 94 I HA 0.230 4.405 4.170 0.008 0.000 0.245 94 I C 1.490 177.621 176.117 0.023 0.000 1.104 94 I CA 2.063 63.343 61.300 -0.033 0.000 1.397 94 I CB -0.419 37.572 38.000 -0.015 0.000 1.072 94 I HN 0.658 nan 8.210 nan 0.000 0.417 95 G N -0.155 108.668 108.800 0.038 0.000 2.553 95 G HA2 0.312 4.277 3.960 0.008 0.000 0.190 95 G HA3 0.312 4.277 3.960 0.008 0.000 0.190 95 G C 0.121 175.050 174.900 0.048 0.000 1.217 95 G CA -0.149 44.983 45.100 0.054 0.000 0.654 95 G HN 0.324 nan 8.290 nan 0.000 0.727 96 Q N 0.052 119.881 119.800 0.049 0.000 2.356 96 Q HA 0.683 5.027 4.340 0.008 0.000 0.270 96 Q C -1.390 174.628 176.000 0.030 0.000 1.058 96 Q CA -0.745 55.087 55.803 0.048 0.000 0.802 96 Q CB 2.638 31.414 28.738 0.062 0.000 1.303 96 Q HN 0.399 nan 8.270 nan 0.000 0.444 97 A N 1.545 124.373 122.820 0.014 0.000 2.410 97 A HA 0.773 5.098 4.320 0.008 0.000 0.289 97 A C -0.707 176.856 177.584 -0.036 0.000 1.200 97 A CA -0.359 51.671 52.037 -0.012 0.000 0.751 97 A CB 0.802 19.785 19.000 -0.028 0.000 1.161 97 A HN 0.755 nan 8.150 nan 0.000 0.459 98 A N 1.390 124.187 122.820 -0.037 0.000 2.257 98 A HA 0.668 4.993 4.320 0.008 0.000 0.290 98 A C 1.745 179.236 177.584 -0.155 0.000 1.201 98 A CA 0.486 52.474 52.037 -0.082 0.000 0.863 98 A CB -0.089 18.895 19.000 -0.025 0.000 1.256 98 A HN 1.240 nan 8.150 nan 0.000 0.506 99 S N -0.959 114.563 115.700 -0.296 0.000 2.389 99 S HA -0.246 4.229 4.470 0.008 0.000 0.229 99 S C 2.140 176.613 174.600 -0.212 0.000 1.048 99 S CA 2.602 60.557 58.200 -0.408 0.000 1.117 99 S CB -0.803 61.837 63.200 -0.933 0.000 1.020 99 S HN 1.248 nan 8.310 nan 0.000 0.430 100 A N 0.828 123.563 122.820 -0.141 0.000 1.865 100 A HA 0.017 4.342 4.320 0.008 0.000 0.217 100 A C 2.434 179.988 177.584 -0.049 0.000 1.191 100 A CA 2.163 54.158 52.037 -0.070 0.000 0.623 100 A CB -1.787 17.198 19.000 -0.025 0.000 0.826 100 A HN 0.694 nan 8.150 nan 0.000 0.444 101 G N -0.655 108.121 108.800 -0.040 0.000 2.469 101 G HA2 -0.058 3.907 3.960 0.008 0.000 0.220 101 G HA3 -0.058 3.907 3.960 0.008 0.000 0.220 101 G C 1.717 176.594 174.900 -0.038 0.000 1.136 101 G CA 1.654 46.739 45.100 -0.024 0.000 0.759 101 G HN 0.902 nan 8.290 nan 0.000 0.562 102 A N 0.330 123.110 122.820 -0.067 0.000 1.930 102 A HA 0.100 4.425 4.320 0.008 0.000 0.217 102 A C 2.330 179.877 177.584 -0.061 0.000 1.175 102 A CA 1.651 53.645 52.037 -0.072 0.000 0.627 102 A CB -0.377 18.561 19.000 -0.104 0.000 0.815 102 A HN 0.496 nan 8.150 nan 0.000 0.443 103 L N -0.006 121.175 121.223 -0.069 0.000 2.012 103 L HA -0.154 4.191 4.340 0.008 0.000 0.210 103 L C 2.230 179.089 176.870 -0.019 0.000 1.073 103 L CA 1.935 56.734 54.840 -0.067 0.000 0.748 103 L CB -0.601 41.406 42.059 -0.087 0.000 0.891 103 L HN 0.404 nan 8.230 nan 0.000 0.431 104 L N -1.383 119.845 121.223 0.009 0.000 2.056 104 L HA -0.175 4.170 4.340 0.008 0.000 0.207 104 L C 2.523 179.387 176.870 -0.010 0.000 1.078 104 L CA 0.934 55.797 54.840 0.038 0.000 0.749 104 L CB -0.816 41.263 42.059 0.034 0.000 0.901 104 L HN 0.354 nan 8.230 nan 0.000 0.433 105 L N 0.687 121.893 121.223 -0.027 0.000 2.013 105 L HA -0.211 4.133 4.340 0.008 0.000 0.212 105 L C 2.554 179.383 176.870 -0.068 0.000 1.073 105 L CA 2.211 57.023 54.840 -0.046 0.000 0.753 105 L CB -0.644 41.387 42.059 -0.047 0.000 0.890 105 L HN 0.169 nan 8.230 nan 0.000 0.432 106 A N -1.174 121.607 122.820 -0.064 0.000 2.119 106 A HA 0.129 4.454 4.320 0.008 0.000 0.216 106 A C 2.088 179.542 177.584 -0.217 0.000 1.152 106 A CA 0.927 52.924 52.037 -0.067 0.000 0.708 106 A CB -1.100 17.900 19.000 -0.000 0.000 0.805 106 A HN 0.530 nan 8.150 nan 0.000 0.460 107 G N -0.294 108.347 108.800 -0.265 0.000 2.985 107 G HA2 0.380 4.345 3.960 0.008 0.000 0.209 107 G HA3 0.380 4.345 3.960 0.008 0.000 0.209 107 G C 0.798 175.517 174.900 -0.302 0.000 1.165 107 G CA 0.461 45.256 45.100 -0.508 0.000 0.776 107 G HN 0.677 nan 8.290 nan 0.000 0.541 108 G N -0.044 108.659 108.800 -0.163 0.000 2.716 108 G HA2 0.463 4.428 3.960 0.008 0.000 0.251 108 G HA3 0.463 4.428 3.960 0.008 0.000 0.251 108 G C 0.480 175.352 174.900 -0.047 0.000 1.224 108 G CA 0.179 45.225 45.100 -0.089 0.000 0.891 108 G HN 0.541 nan 8.290 nan 0.000 0.561 109 A N 0.022 122.831 122.820 -0.018 0.000 2.462 109 A HA 0.372 4.697 4.320 0.008 0.000 0.243 109 A C 0.732 178.325 177.584 0.016 0.000 1.076 109 A CA -0.214 51.831 52.037 0.014 0.000 0.773 109 A CB 0.151 19.158 19.000 0.011 0.000 1.010 109 A HN 0.633 nan 8.150 nan 0.000 0.493 110 K N 0.913 121.337 120.400 0.040 0.000 2.504 110 K HA 0.238 4.563 4.320 0.008 0.000 0.278 110 K C 1.238 177.844 176.600 0.010 0.000 1.025 110 K CA 1.187 57.492 56.287 0.029 0.000 1.093 110 K CB -0.024 32.495 32.500 0.032 0.000 0.873 110 K HN 1.435 nan 8.250 nan 0.000 0.483 111 G N 2.967 111.760 108.800 -0.012 0.000 2.199 111 G HA2 -0.317 3.648 3.960 0.008 0.000 0.254 111 G HA3 -0.317 3.648 3.960 0.008 0.000 0.254 111 G C 0.250 175.139 174.900 -0.019 0.000 0.982 111 G CA 0.206 45.304 45.100 -0.002 0.000 0.632 111 G HN 0.608 nan 8.290 nan 0.000 0.529 112 K N 0.242 120.597 120.400 -0.075 0.000 2.896 112 K HA 0.337 4.662 4.320 0.008 0.000 0.210 112 K C 0.279 176.705 176.600 -0.291 0.000 1.116 112 K CA -0.335 55.928 56.287 -0.039 0.000 1.050 112 K CB 0.768 33.312 32.500 0.073 0.000 0.812 112 K HN 0.294 nan 8.250 nan 0.000 0.462 113 R N 1.000 121.096 120.500 -0.673 0.000 2.513 113 R HA 0.428 4.772 4.340 0.008 0.000 0.301 113 R C -0.601 175.167 176.300 -0.886 0.000 0.968 113 R CA -0.699 55.071 56.100 -0.549 0.000 0.872 113 R CB 1.389 31.530 30.300 -0.264 0.000 1.177 113 R HN 0.148 nan 8.270 nan 0.000 0.444 114 H N 0.263 119.217 119.070 -0.195 0.000 3.008 114 H HA 0.542 5.103 4.556 0.008 0.000 0.354 114 H C -0.483 174.670 175.328 -0.291 0.000 1.252 114 H CA -0.914 54.910 56.048 -0.374 0.000 1.117 114 H CB 2.031 31.354 29.762 -0.732 0.000 1.857 114 H HN 0.819 nan 8.280 nan 0.000 0.547 115 C N 0.145 119.336 119.300 -0.182 0.000 3.336 115 C HA 0.789 5.254 4.460 0.008 0.000 0.352 115 C C -0.678 174.244 174.990 -0.113 0.000 1.567 115 C CA -0.871 58.073 59.018 -0.123 0.000 1.328 115 C CB 0.714 28.403 27.740 -0.085 0.000 1.922 115 C HN 0.650 nan 8.230 nan 0.000 0.439 116 L N 0.690 121.882 121.223 -0.051 0.000 2.331 116 L HA 0.456 4.801 4.340 0.008 0.000 0.268 116 L C -1.568 175.274 176.870 -0.047 0.000 1.015 116 L CA -1.865 52.968 54.840 -0.012 0.000 0.807 116 L CB 1.846 43.919 42.059 0.023 0.000 1.293 116 L HN 0.433 nan 8.230 nan 0.000 0.451 117 P HA -0.107 nan 4.420 nan 0.000 0.220 117 P C 0.458 177.535 177.300 -0.371 0.000 1.148 117 P CA 1.459 64.419 63.100 -0.234 0.000 0.803 117 P CB 0.140 31.658 31.700 -0.303 0.000 0.782 118 H N -2.392 116.678 119.070 0.001 0.000 2.542 118 H HA 0.284 4.844 4.556 0.007 0.000 0.283 118 H C 0.361 175.688 175.328 -0.003 0.000 1.059 118 H CA -0.253 55.793 56.048 -0.003 0.000 1.162 118 H CB -0.180 29.582 29.762 -0.000 0.000 1.539 118 H HN -0.047 nan 8.280 nan 0.000 0.543 119 S N 0.617 116.349 115.700 0.053 0.000 2.563 119 S HA 0.079 4.554 4.470 0.008 0.000 0.284 119 S C 0.523 175.144 174.600 0.035 0.000 1.331 119 S CA -0.130 58.091 58.200 0.036 0.000 1.047 119 S CB 0.786 63.984 63.200 -0.002 0.000 0.859 119 S HN 0.430 nan 8.310 nan 0.000 0.514 120 S N 2.319 118.048 115.700 0.047 0.000 2.596 120 S HA 0.605 5.080 4.470 0.008 0.000 0.318 120 S C -0.488 174.149 174.600 0.063 0.000 1.097 120 S CA -0.703 57.539 58.200 0.072 0.000 1.080 120 S CB 0.320 63.583 63.200 0.105 0.000 0.991 120 S HN 0.406 nan 8.310 nan 0.000 0.471 124 H N 1.815 120.839 119.070 -0.076 0.000 3.014 124 H HA 0.508 5.069 4.556 0.007 0.000 0.337 124 H C -1.443 173.858 175.328 -0.045 0.000 1.320 124 H CA -0.712 55.299 56.048 -0.062 0.000 1.128 124 H CB 0.720 30.437 29.762 -0.075 0.000 1.862 124 H HN 0.824 nan 8.280 nan 0.000 0.536 125 Q N 0.886 120.825 119.800 0.232 0.000 2.492 125 Q HA 0.448 4.792 4.340 0.008 0.000 0.238 125 Q C -0.012 176.117 176.000 0.215 0.000 1.045 125 Q CA -0.651 55.236 55.803 0.140 0.000 0.934 125 Q CB 0.980 29.754 28.738 0.060 0.000 1.276 125 Q HN 0.661 nan 8.270 nan 0.000 0.521 126 V N -0.222 119.758 119.914 0.109 0.000 2.872 126 V HA 0.231 4.355 4.120 0.008 0.000 0.307 126 V C -0.067 176.067 176.094 0.067 0.000 1.072 126 V CA -0.394 61.965 62.300 0.098 0.000 1.148 126 V CB -0.257 31.596 31.823 0.050 0.000 0.954 126 V HN 0.658 nan 8.190 nan 0.000 0.490 127 L N 3.998 125.259 121.223 0.062 0.000 2.334 127 L HA 1.003 5.348 4.340 0.008 0.000 0.270 127 L C 0.702 177.592 176.870 0.034 0.000 1.018 127 L CA 0.171 55.024 54.840 0.021 0.000 0.811 127 L CB 1.682 43.740 42.059 -0.002 0.000 1.271 127 L HN 1.091 nan 8.230 nan 0.000 0.443 128 G N -0.454 108.363 108.800 0.028 0.000 2.494 128 G HA2 0.670 4.635 3.960 0.008 0.000 0.308 128 G HA3 0.670 4.635 3.960 0.008 0.000 0.308 128 G C -1.321 173.603 174.900 0.041 0.000 1.263 128 G CA -0.012 45.113 45.100 0.042 0.000 0.840 128 G HN 0.952 nan 8.290 nan 0.000 0.479 129 G N -2.003 106.834 108.800 0.062 0.000 2.377 129 G HA2 0.624 4.589 3.960 0.008 0.000 0.297 129 G HA3 0.624 4.589 3.960 0.008 0.000 0.297 129 G C -2.272 172.694 174.900 0.110 0.000 1.547 129 G CA -0.089 45.050 45.100 0.064 0.000 0.833 129 G HN 1.636 nan 8.290 nan 0.000 0.583 130 Y N -0.088 120.175 120.300 -0.062 0.000 2.638 130 Y HA 0.800 5.353 4.550 0.005 0.000 0.335 130 Y C -0.997 174.852 175.900 -0.084 0.000 1.155 130 Y CA -0.783 57.243 58.100 -0.123 0.000 1.046 130 Y CB 2.447 40.796 38.460 -0.186 0.000 1.303 130 Y HN 0.794 nan 8.280 nan 0.000 0.460 131 Q N 2.227 121.435 119.800 -0.986 0.000 2.320 131 Q HA 0.632 4.977 4.340 0.008 0.000 0.272 131 Q C -0.937 174.604 176.000 -0.764 0.000 1.023 131 Q CA -0.032 55.428 55.803 -0.573 0.000 0.855 131 Q CB 2.257 30.780 28.738 -0.358 0.000 1.367 131 Q HN 1.219 nan 8.270 nan 0.000 0.406 132 G N 1.825 110.475 108.800 -0.251 0.000 2.373 132 G HA2 -0.029 3.936 3.960 0.008 0.000 0.250 132 G HA3 -0.029 3.936 3.960 0.008 0.000 0.250 132 G C -1.460 173.493 174.900 0.089 0.000 1.304 132 G CA -0.920 44.140 45.100 -0.067 0.000 0.948 132 G HN 0.535 nan 8.290 nan 0.000 0.474 133 Q N 0.171 120.055 119.800 0.139 0.000 2.392 133 Q HA 0.401 4.745 4.340 0.008 0.000 0.262 133 Q C 1.713 177.790 176.000 0.129 0.000 1.003 133 Q CA 0.238 56.105 55.803 0.108 0.000 0.888 133 Q CB 1.198 29.989 28.738 0.089 0.000 1.260 133 Q HN 0.908 nan 8.270 nan 0.000 0.435 134 G N 1.372 110.221 108.800 0.082 0.000 2.529 134 G HA2 -0.321 3.644 3.960 0.008 0.000 0.219 134 G HA3 -0.321 3.644 3.960 0.008 0.000 0.219 134 G C 1.221 176.159 174.900 0.063 0.000 1.177 134 G CA 1.532 46.674 45.100 0.070 0.000 0.773 134 G HN 0.643 nan 8.290 nan 0.000 0.573 135 T N 1.013 115.597 114.554 0.051 0.000 2.685 135 T HA -0.142 4.213 4.350 0.008 0.000 0.268 135 T C 1.950 176.666 174.700 0.027 0.000 1.034 135 T CA 1.701 63.820 62.100 0.032 0.000 1.149 135 T CB -0.294 68.591 68.868 0.028 0.000 0.860 135 T HN 0.264 nan 8.240 nan 0.000 0.449 136 D N 0.449 120.889 120.400 0.067 0.000 2.194 136 D HA 0.106 4.750 4.640 0.008 0.000 0.204 136 D C 2.090 178.352 176.300 -0.064 0.000 0.964 136 D CA 0.438 54.459 54.000 0.035 0.000 0.846 136 D CB -0.259 40.639 40.800 0.163 0.000 0.962 136 D HN 0.370 nan 8.370 nan 0.000 0.490 137 I N 1.163 121.778 120.570 0.074 0.000 2.286 137 I HA -0.260 3.915 4.170 0.008 0.000 0.248 137 I C 2.336 178.468 176.117 0.025 0.000 1.115 137 I CA 0.942 62.300 61.300 0.097 0.000 1.392 137 I CB -0.035 38.066 38.000 0.169 0.000 1.065 137 I HN -0.073 nan 8.210 nan 0.000 0.418 138 Q N 0.357 120.164 119.800 0.011 0.000 2.119 138 Q HA -0.102 4.243 4.340 0.008 0.000 0.201 138 Q C 2.332 178.304 176.000 -0.048 0.000 0.972 138 Q CA 1.496 57.294 55.803 -0.009 0.000 0.847 138 Q CB -0.316 28.418 28.738 -0.007 0.000 0.903 138 Q HN 0.552 nan 8.270 nan 0.000 0.433 139 I N 0.396 120.914 120.570 -0.087 0.000 2.179 139 I HA -0.286 3.889 4.170 0.008 0.000 0.242 139 I C 2.361 178.324 176.117 -0.257 0.000 1.088 139 I CA 1.207 62.403 61.300 -0.174 0.000 1.357 139 I CB -0.266 37.600 38.000 -0.223 0.000 1.051 139 I HN 0.290 nan 8.210 nan 0.000 0.409 140 H N 0.072 118.994 119.070 -0.247 0.000 2.403 140 H HA 0.030 4.588 4.556 0.004 0.000 0.298 140 H C 2.340 177.602 175.328 -0.110 0.000 1.059 140 H CA 1.264 57.173 56.048 -0.231 0.000 1.363 140 H CB 0.009 29.505 29.762 -0.443 0.000 1.410 140 H HN 0.348 nan 8.280 nan 0.000 0.528 141 A N 1.656 124.491 122.820 0.025 0.000 1.908 141 A HA -0.203 4.122 4.320 0.008 0.000 0.218 141 A C 2.365 179.946 177.584 -0.006 0.000 1.181 141 A CA 1.605 53.654 52.037 0.020 0.000 0.627 141 A CB -0.355 18.657 19.000 0.020 0.000 0.818 141 A HN 0.285 nan 8.150 nan 0.000 0.445 142 K N -1.146 119.234 120.400 -0.032 0.000 2.032 142 K HA -0.240 4.085 4.320 0.008 0.000 0.209 142 K C 2.417 178.991 176.600 -0.042 0.000 1.048 142 K CA 1.818 58.081 56.287 -0.040 0.000 0.927 142 K CB -0.139 32.327 32.500 -0.057 0.000 0.712 142 K HN 0.499 nan 8.250 nan 0.000 0.441 143 Q N 0.458 120.219 119.800 -0.064 0.000 2.119 143 Q HA -0.101 4.244 4.340 0.008 0.000 0.201 143 Q C 1.738 177.727 176.000 -0.018 0.000 0.972 143 Q CA 1.942 57.712 55.803 -0.056 0.000 0.847 143 Q CB -0.350 28.328 28.738 -0.099 0.000 0.903 143 Q HN 0.173 nan 8.270 nan 0.000 0.433 144 T N 0.266 114.821 114.554 0.002 0.000 2.833 144 T HA -0.177 4.178 4.350 0.008 0.000 0.269 144 T C 1.467 176.171 174.700 0.008 0.000 1.054 144 T CA 1.419 63.531 62.100 0.019 0.000 1.135 144 T CB -0.192 68.698 68.868 0.036 0.000 0.869 144 T HN 0.328 nan 8.240 nan 0.000 0.466 145 Q N 1.467 121.266 119.800 -0.001 0.000 2.079 145 Q HA -0.007 4.337 4.340 0.008 0.000 0.200 145 Q C 2.238 178.233 176.000 -0.009 0.000 0.974 145 Q CA 1.528 57.328 55.803 -0.005 0.000 0.840 145 Q CB -0.265 28.468 28.738 -0.009 0.000 0.898 145 Q HN 0.523 nan 8.270 nan 0.000 0.430 146 R N -0.806 119.686 120.500 -0.014 0.000 2.073 146 R HA -0.096 4.248 4.340 0.008 0.000 0.234 146 R C 1.924 178.216 176.300 -0.013 0.000 1.134 146 R CA 1.631 57.721 56.100 -0.016 0.000 0.952 146 R CB -0.396 29.891 30.300 -0.022 0.000 0.850 146 R HN 0.220 nan 8.270 nan 0.000 0.433 147 V N 0.587 120.496 119.914 -0.009 0.000 2.343 147 V HA -0.240 3.884 4.120 0.008 0.000 0.247 147 V C 2.450 178.537 176.094 -0.010 0.000 1.051 147 V CA 2.092 64.388 62.300 -0.007 0.000 1.036 147 V CB -0.536 31.289 31.823 0.003 0.000 0.654 147 V HN 0.507 nan 8.190 nan 0.000 0.451 148 S N -0.325 115.373 115.700 -0.004 0.000 2.368 148 S HA -0.235 4.240 4.470 0.008 0.000 0.225 148 S C 1.775 176.368 174.600 -0.011 0.000 1.030 148 S CA 1.845 60.044 58.200 -0.002 0.000 0.999 148 S CB -0.446 62.756 63.200 0.004 0.000 0.844 148 S HN 0.652 nan 8.310 nan 0.000 0.459 149 D N 1.101 121.493 120.400 -0.013 0.000 2.123 149 D HA -0.104 4.541 4.640 0.008 0.000 0.196 149 D C 2.259 178.545 176.300 -0.024 0.000 0.992 149 D CA 1.156 55.146 54.000 -0.016 0.000 0.833 149 D CB -0.526 40.265 40.800 -0.015 0.000 0.954 149 D HN 0.592 nan 8.370 nan 0.000 0.455 150 Q N -0.239 119.545 119.800 -0.028 0.000 2.084 150 Q HA -0.137 4.208 4.340 0.008 0.000 0.202 150 Q C 2.227 178.187 176.000 -0.066 0.000 0.978 150 Q CA 0.624 56.402 55.803 -0.041 0.000 0.844 150 Q CB -0.158 28.558 28.738 -0.038 0.000 0.898 150 Q HN 0.194 nan 8.270 nan 0.000 0.426 151 L N 1.425 122.611 121.223 -0.061 0.000 2.046 151 L HA -0.186 4.159 4.340 0.008 0.000 0.208 151 L C 1.571 178.408 176.870 -0.056 0.000 1.077 151 L CA 1.730 56.525 54.840 -0.076 0.000 0.747 151 L CB -0.547 41.479 42.059 -0.055 0.000 0.896 151 L HN 0.143 nan 8.230 nan 0.000 0.432 152 N N -0.316 118.364 118.700 -0.033 0.000 2.120 152 N HA -0.197 4.548 4.740 0.008 0.000 0.188 152 N C 1.773 177.272 175.510 -0.018 0.000 1.024 152 N CA 1.703 54.743 53.050 -0.017 0.000 0.852 152 N CB -0.338 38.141 38.487 -0.013 0.000 1.003 152 N HN 0.580 nan 8.380 nan 0.000 0.424 153 Q N 0.573 120.356 119.800 -0.028 0.000 2.020 153 Q HA -0.019 4.325 4.340 0.008 0.000 0.202 153 Q C 2.222 178.207 176.000 -0.025 0.000 0.982 153 Q CA 1.045 56.833 55.803 -0.026 0.000 0.838 153 Q CB -0.212 28.511 28.738 -0.025 0.000 0.899 153 Q HN 0.351 nan 8.270 nan 0.000 0.423 154 I N 0.735 121.273 120.570 -0.052 0.000 2.151 154 I HA -0.324 3.851 4.170 0.008 0.000 0.243 154 I C 2.215 178.369 176.117 0.062 0.000 1.080 154 I CA 1.289 62.559 61.300 -0.049 0.000 1.339 154 I CB -0.294 37.517 38.000 -0.314 0.000 1.039 154 I HN 0.193 nan 8.210 nan 0.000 0.409 155 L N 0.188 121.423 121.223 0.021 0.000 2.083 155 L HA -0.189 4.156 4.340 0.008 0.000 0.209 155 L C 2.819 179.739 176.870 0.083 0.000 1.083 155 L CA 1.150 56.036 54.840 0.078 0.000 0.752 155 L CB -0.745 41.354 42.059 0.067 0.000 0.899 155 L HN 0.258 nan 8.230 nan 0.000 0.433 156 A N 0.491 123.330 122.820 0.032 0.000 1.858 156 A HA -0.279 4.046 4.320 0.008 0.000 0.216 156 A C 2.410 179.981 177.584 -0.022 0.000 1.190 156 A CA 2.138 54.174 52.037 -0.002 0.000 0.617 156 A CB -0.546 18.442 19.000 -0.019 0.000 0.827 156 A HN 0.358 nan 8.150 nan 0.000 0.443 157 K N -1.331 119.042 120.400 -0.045 0.000 2.074 157 K HA -0.247 4.078 4.320 0.008 0.000 0.209 157 K C 1.862 178.347 176.600 -0.192 0.000 1.048 157 K CA 1.836 58.042 56.287 -0.135 0.000 0.926 157 K CB -0.342 32.041 32.500 -0.194 0.000 0.713 157 K HN 0.681 nan 8.250 nan 0.000 0.444 158 H N -0.710 118.379 119.070 0.031 0.000 2.512 158 H HA -0.006 4.555 4.556 0.008 0.000 0.279 158 H C 1.993 177.332 175.328 0.018 0.000 0.999 158 H CA 1.690 57.761 56.048 0.038 0.000 1.283 158 H CB 0.388 30.192 29.762 0.069 0.000 1.421 158 H HN 0.513 nan 8.280 nan 0.000 0.554 159 T N -3.668 110.944 114.554 0.097 0.000 3.037 159 T HA 0.219 4.574 4.350 0.008 0.000 0.252 159 T C 1.830 176.505 174.700 -0.042 0.000 1.073 159 T CA 0.814 62.935 62.100 0.036 0.000 1.091 159 T CB 0.320 69.206 68.868 0.031 0.000 0.935 159 T HN 0.401 nan 8.240 nan 0.000 0.488 160 G N 1.655 110.426 108.800 -0.049 0.000 2.179 160 G HA2 -0.223 3.741 3.960 0.008 0.000 0.260 160 G HA3 -0.223 3.741 3.960 0.008 0.000 0.260 160 G C 0.155 174.996 174.900 -0.097 0.000 0.977 160 G CA 0.177 45.236 45.100 -0.068 0.000 0.641 160 G HN 0.605 nan 8.290 nan 0.000 0.533 161 K N 0.809 121.129 120.400 -0.132 0.000 2.120 161 K HA 0.338 4.662 4.320 0.008 0.000 0.245 161 K C -0.010 176.534 176.600 -0.093 0.000 1.024 161 K CA -0.522 55.668 56.287 -0.161 0.000 0.906 161 K CB 0.463 32.799 32.500 -0.273 0.000 1.051 161 K HN 0.175 nan 8.250 nan 0.000 0.491 162 D N 1.237 121.589 120.400 -0.081 0.000 2.345 162 D HA 0.074 4.719 4.640 0.008 0.000 0.247 162 D C 1.700 177.976 176.300 -0.039 0.000 1.108 162 D CA -0.098 53.870 54.000 -0.052 0.000 0.894 162 D CB 0.903 41.676 40.800 -0.045 0.000 1.203 162 D HN 0.348 nan 8.370 nan 0.000 0.430 163 I N 1.294 121.846 120.570 -0.030 0.000 2.194 163 I HA -0.355 3.820 4.170 0.008 0.000 0.246 163 I C 1.804 177.910 176.117 -0.019 0.000 1.093 163 I CA 1.483 62.771 61.300 -0.021 0.000 1.355 163 I CB -0.103 37.885 38.000 -0.020 0.000 1.046 163 I HN 0.341 nan 8.210 nan 0.000 0.413 164 E N 0.351 120.537 120.200 -0.022 0.000 2.110 164 E HA -0.254 4.101 4.350 0.008 0.000 0.193 164 E C 2.097 178.683 176.600 -0.023 0.000 0.988 164 E CA 1.008 57.395 56.400 -0.021 0.000 0.804 164 E CB -0.254 29.433 29.700 -0.021 0.000 0.745 164 E HN 0.290 nan 8.360 nan 0.000 0.458 165 R N 0.638 121.121 120.500 -0.028 0.000 2.075 165 R HA -0.065 4.280 4.340 0.008 0.000 0.232 165 R C 1.910 178.205 176.300 -0.009 0.000 1.126 165 R CA 1.191 57.273 56.100 -0.030 0.000 0.963 165 R CB -0.704 29.566 30.300 -0.050 0.000 0.858 165 R HN 0.110 nan 8.270 nan 0.000 0.435 166 V N 1.112 121.031 119.914 0.008 0.000 2.427 166 V HA -0.178 3.947 4.120 0.008 0.000 0.248 166 V C 2.351 178.448 176.094 0.005 0.000 1.051 166 V CA 2.154 64.484 62.300 0.051 0.000 1.048 166 V CB -0.582 31.277 31.823 0.060 0.000 0.666 166 V HN 0.519 nan 8.190 nan 0.000 0.456 167 E N 0.604 120.798 120.200 -0.010 0.000 2.038 167 E HA -0.302 4.053 4.350 0.008 0.000 0.195 167 E C 2.371 178.951 176.600 -0.033 0.000 1.000 167 E CA 1.757 58.146 56.400 -0.018 0.000 0.803 167 E CB -0.179 29.511 29.700 -0.016 0.000 0.750 167 E HN 0.543 nan 8.360 nan 0.000 0.448 168 K N 0.266 120.641 120.400 -0.041 0.000 2.063 168 K HA -0.204 4.120 4.320 0.008 0.000 0.208 168 K C 1.474 178.011 176.600 -0.105 0.000 1.048 168 K CA 1.909 58.162 56.287 -0.057 0.000 0.928 168 K CB -0.080 32.391 32.500 -0.049 0.000 0.713 168 K HN 0.104 nan 8.250 nan 0.000 0.442 169 D N 0.155 120.463 120.400 -0.152 0.000 2.219 169 D HA -0.093 4.552 4.640 0.008 0.000 0.205 169 D C 1.542 177.660 176.300 -0.303 0.000 0.970 169 D CA 1.627 55.413 54.000 -0.358 0.000 0.851 169 D CB -0.032 40.521 40.800 -0.411 0.000 0.943 169 D HN 0.482 nan 8.370 nan 0.000 0.488 170 T N -2.248 112.230 114.554 -0.127 0.000 3.122 170 T HA 0.035 4.390 4.350 0.008 0.000 0.250 170 T C 1.368 176.064 174.700 -0.007 0.000 1.067 170 T CA -0.244 61.829 62.100 -0.045 0.000 0.966 170 T CB 0.046 68.907 68.868 -0.012 0.000 1.002 170 T HN 0.008 nan 8.240 nan 0.000 0.542 171 N N 1.464 120.145 118.700 -0.032 0.000 2.104 171 N HA -0.096 4.648 4.740 0.008 0.000 0.190 171 N C 0.638 176.148 175.510 -0.000 0.000 1.024 171 N CA 0.890 53.931 53.050 -0.014 0.000 0.853 171 N CB 0.186 38.660 38.487 -0.022 0.000 1.008 171 N HN 0.504 nan 8.380 nan 0.000 0.424 172 R N 0.148 120.653 120.500 0.008 0.000 2.919 172 R HA 0.233 4.577 4.340 0.008 0.000 0.260 172 R C -1.099 175.233 176.300 0.054 0.000 1.067 172 R CA -0.849 55.264 56.100 0.023 0.000 1.003 172 R CB 0.785 31.102 30.300 0.029 0.000 1.192 172 R HN 0.048 nan 8.270 nan 0.000 0.488 173 D N 1.491 121.912 120.400 0.034 0.000 2.531 173 D HA -0.101 4.544 4.640 0.008 0.000 0.239 173 D C -0.892 175.403 176.300 -0.008 0.000 1.144 173 D CA 1.124 55.111 54.000 -0.021 0.000 0.869 173 D CB 0.197 40.946 40.800 -0.085 0.000 1.160 173 D HN 0.264 nan 8.370 nan 0.000 0.484 174 Y N 3.579 123.719 120.300 -0.265 0.000 2.363 174 Y HA 0.321 4.875 4.550 0.006 0.000 0.325 174 Y C -1.419 174.308 175.900 -0.289 0.000 0.984 174 Y CA -1.274 56.711 58.100 -0.191 0.000 1.248 174 Y CB 0.137 38.504 38.460 -0.156 0.000 1.116 174 Y HN 0.132 nan 8.280 nan 0.000 0.470 175 F N 6.133 125.895 119.950 -0.313 0.000 2.396 175 F HA 0.553 5.086 4.527 0.010 0.000 0.343 175 F C -0.707 174.791 175.800 -0.504 0.000 1.104 175 F CA -0.407 57.405 58.000 -0.312 0.000 1.161 175 F CB 0.959 39.861 39.000 -0.162 0.000 1.146 175 F HN 0.274 nan 8.300 nan 0.000 0.522 176 L N 2.552 123.658 121.223 -0.196 0.000 2.381 176 L HA 0.429 4.774 4.340 0.008 0.000 0.274 176 L C 0.206 177.022 176.870 -0.090 0.000 0.988 176 L CA -0.723 53.975 54.840 -0.236 0.000 0.824 176 L CB 2.051 43.934 42.059 -0.295 0.000 1.263 176 L HN 0.715 nan 8.230 nan 0.000 0.410 177 T N -0.331 114.180 114.554 -0.072 0.000 2.734 177 T HA 0.174 4.529 4.350 0.008 0.000 0.314 177 T C -1.877 172.795 174.700 -0.046 0.000 1.057 177 T CA -1.112 60.962 62.100 -0.044 0.000 1.047 177 T CB 0.546 69.391 68.868 -0.038 0.000 0.991 177 T HN 0.353 nan 8.240 nan 0.000 0.540 178 P HA -0.082 nan 4.420 nan 0.000 0.216 178 P C 1.355 178.632 177.300 -0.039 0.000 1.153 178 P CA 1.135 64.204 63.100 -0.051 0.000 0.858 178 P CB 0.020 31.679 31.700 -0.068 0.000 0.789 179 E N -0.318 119.862 120.200 -0.032 0.000 2.077 179 E HA -0.175 4.179 4.350 0.008 0.000 0.193 179 E C 1.950 178.553 176.600 0.004 0.000 0.989 179 E CA 1.176 57.567 56.400 -0.015 0.000 0.800 179 E CB -0.755 28.937 29.700 -0.013 0.000 0.746 179 E HN 0.398 nan 8.360 nan 0.000 0.452 180 E N 0.186 120.386 120.200 0.000 0.000 2.110 180 E HA -0.157 4.198 4.350 0.008 0.000 0.193 180 E C 1.978 178.610 176.600 0.055 0.000 0.988 180 E CA 0.953 57.368 56.400 0.025 0.000 0.804 180 E CB -0.134 29.555 29.700 -0.018 0.000 0.745 180 E HN 0.285 nan 8.360 nan 0.000 0.458 181 A N 0.693 123.518 122.820 0.009 0.000 1.898 181 A HA -0.132 4.193 4.320 0.008 0.000 0.216 181 A C 2.460 180.078 177.584 0.057 0.000 1.181 181 A CA 1.022 53.073 52.037 0.023 0.000 0.620 181 A CB -0.558 18.424 19.000 -0.030 0.000 0.819 181 A HN 0.118 nan 8.150 nan 0.000 0.442 182 V N 0.270 120.198 119.914 0.023 0.000 2.295 182 V HA -0.264 3.860 4.120 0.008 0.000 0.246 182 V C 2.629 178.751 176.094 0.046 0.000 1.049 182 V CA 2.495 64.805 62.300 0.017 0.000 1.024 182 V CB -0.705 31.117 31.823 -0.002 0.000 0.648 182 V HN 0.819 nan 8.190 nan 0.000 0.447 183 E N -0.355 119.883 120.200 0.063 0.000 2.153 183 E HA -0.278 4.077 4.350 0.008 0.000 0.194 183 E C 2.025 178.686 176.600 0.102 0.000 0.988 183 E CA 1.663 58.106 56.400 0.070 0.000 0.811 183 E CB -0.496 29.246 29.700 0.070 0.000 0.746 183 E HN 0.682 nan 8.360 nan 0.000 0.466 184 Y N -0.542 119.773 120.300 0.025 0.000 2.373 184 Y HA 0.078 4.632 4.550 0.007 0.000 0.293 184 Y C 1.560 177.476 175.900 0.028 0.000 1.129 184 Y CA 1.781 59.907 58.100 0.043 0.000 1.226 184 Y CB 0.360 38.864 38.460 0.073 0.000 1.000 184 Y HN 0.229 nan 8.280 nan 0.000 0.549 185 G N -0.899 107.977 108.800 0.125 0.000 2.163 185 G HA2 -0.253 3.712 3.960 0.008 0.000 0.213 185 G HA3 -0.253 3.712 3.960 0.008 0.000 0.213 185 G C 0.879 175.842 174.900 0.105 0.000 0.991 185 G CA 0.319 45.456 45.100 0.063 0.000 0.653 185 G HN 0.380 nan 8.290 nan 0.000 0.518 186 L N 0.306 121.624 121.223 0.159 0.000 2.156 186 L HA 0.333 4.678 4.340 0.008 0.000 0.208 186 L C 1.772 178.648 176.870 0.010 0.000 1.095 186 L CA 1.529 56.430 54.840 0.102 0.000 0.770 186 L CB -0.235 41.877 42.059 0.088 0.000 0.914 186 L HN 0.620 nan 8.230 nan 0.000 0.439 187 I N -5.773 114.787 120.570 -0.017 0.000 3.206 187 I HA 0.350 4.524 4.170 0.008 0.000 0.313 187 I C -0.201 175.859 176.117 -0.096 0.000 1.103 187 I CA -0.823 60.420 61.300 -0.096 0.000 0.985 187 I CB 1.672 39.598 38.000 -0.123 0.000 1.240 187 I HN -0.208 nan 8.210 nan 0.000 0.464 188 D N 0.832 121.126 120.400 -0.176 0.000 2.379 188 D HA 0.099 4.744 4.640 0.008 0.000 0.218 188 D C 0.431 176.691 176.300 -0.067 0.000 1.006 188 D CA 0.976 54.907 54.000 -0.116 0.000 0.893 188 D CB 0.829 41.544 40.800 -0.141 0.000 1.019 188 D HN 0.698 nan 8.370 nan 0.000 0.503 189 S N -0.365 115.283 115.700 -0.087 0.000 2.587 189 S HA 0.529 5.004 4.470 0.008 0.000 0.269 189 S C -1.288 173.233 174.600 -0.130 0.000 1.154 189 S CA -0.928 57.255 58.200 -0.028 0.000 0.824 189 S CB 1.272 64.515 63.200 0.072 0.000 1.118 189 S HN -0.012 nan 8.310 nan 0.000 0.462 190 I N 1.553 122.045 120.570 -0.129 0.000 2.412 190 I HA 0.512 4.686 4.170 0.008 0.000 0.296 190 I C -1.191 174.866 176.117 -0.100 0.000 0.987 190 I CA -0.698 60.499 61.300 -0.171 0.000 1.180 190 I CB 1.239 39.193 38.000 -0.077 0.000 1.340 190 I HN 0.496 nan 8.210 nan 0.000 0.455 191 F N 4.896 124.826 119.950 -0.032 0.000 2.404 191 F HA 0.336 4.868 4.527 0.008 0.000 0.354 191 F C 1.023 176.791 175.800 -0.054 0.000 1.122 191 F CA -1.084 56.878 58.000 -0.063 0.000 1.080 191 F CB 1.337 40.275 39.000 -0.103 0.000 1.131 191 F HN 0.403 nan 8.300 nan 0.000 0.471 192 K N 2.245 122.733 120.400 0.147 0.000 2.007 192 K HA -0.071 4.254 4.320 0.008 0.000 0.206 192 K C 0.236 176.869 176.600 0.055 0.000 1.047 192 K CA 1.552 57.880 56.287 0.067 0.000 0.937 192 K CB 0.122 32.644 32.500 0.036 0.000 0.718 192 K HN 0.706 nan 8.250 nan 0.000 0.438 193 E N -0.751 119.464 120.200 0.025 0.000 2.433 193 E HA 0.277 4.632 4.350 0.008 0.000 0.273 193 E C -1.248 175.270 176.600 -0.136 0.000 0.950 193 E CA -1.140 55.241 56.400 -0.031 0.000 0.796 193 E CB 1.326 31.008 29.700 -0.030 0.000 1.330 193 E HN 0.109 nan 8.360 nan 0.000 0.455 194 R N 2.050 122.438 120.500 -0.187 0.000 2.538 194 R HA 0.099 4.444 4.340 0.008 0.000 0.282 194 R C -1.695 174.388 176.300 -0.361 0.000 1.009 194 R CA -0.834 55.056 56.100 -0.350 0.000 1.063 194 R CB 0.201 30.368 30.300 -0.222 0.000 0.945 194 R HN 0.376 nan 8.270 nan 0.000 0.414 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.879 63.100 -0.368 0.000 0.800 195 P CB 0.000 31.419 31.700 -0.468 0.000 0.726