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 3fmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTIEVDDEL YSYIASHTKH IGESRSDILR RMLKFSAASQ XXXXXXXXXX DATA SEQUENCE XXXXXXXXXK PVKTIKDKVR AMRELLLSDE YAEQKRAVNR FMLLLSTLYS DATA SEQUENCE LDAQAFAEAT ESLHGRTRVY FAADEQTLLK NGNQTKPKHV PGTPYWVITN DATA SEQUENCE TNTGRKCSMI EHIMQSMQFP AELIEKVCGT I 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 0.612 121.015 120.400 0.005 0.000 2.185 2 K HA 0.831 5.151 4.320 0.000 0.000 0.240 2 K C 0.022 176.625 176.600 0.005 0.000 0.983 2 K CA -0.755 55.535 56.287 0.005 0.000 0.873 2 K CB 1.937 34.440 32.500 0.005 0.000 1.118 2 K HN 0.349 nan 8.250 nan 0.000 0.441 3 T N 2.105 116.661 114.554 0.003 0.000 2.824 3 T HA 0.526 4.876 4.350 0.000 0.000 0.280 3 T C -0.203 174.498 174.700 0.003 0.000 0.995 3 T CA -0.719 61.382 62.100 0.002 0.000 1.009 3 T CB 0.389 69.256 68.868 -0.002 0.000 0.955 3 T HN 0.553 nan 8.240 nan 0.000 0.452 4 I N -0.607 119.967 120.570 0.005 0.000 2.828 4 I HA 0.698 4.868 4.170 0.000 0.000 0.302 4 I C -0.604 175.517 176.117 0.005 0.000 1.101 4 I CA -1.106 60.198 61.300 0.007 0.000 1.031 4 I CB 2.319 40.328 38.000 0.014 0.000 1.231 4 I HN 0.398 nan 8.210 nan 0.000 0.427 5 E N 3.279 123.482 120.200 0.004 0.000 2.277 5 E HA 0.581 4.931 4.350 0.000 0.000 0.274 5 E C -1.084 175.527 176.600 0.017 0.000 1.022 5 E CA -0.845 55.555 56.400 -0.000 0.000 0.853 5 E CB 2.439 32.137 29.700 -0.004 0.000 1.086 5 E HN 0.576 nan 8.360 nan 0.000 0.397 6 V N -0.694 119.232 119.914 0.020 0.000 2.668 6 V HA 0.241 4.361 4.120 0.000 0.000 0.304 6 V C -0.832 175.295 176.094 0.054 0.000 1.071 6 V CA -1.477 60.856 62.300 0.055 0.000 0.894 6 V CB 1.488 33.375 31.823 0.106 0.000 1.008 6 V HN 0.707 nan 8.190 nan 0.000 0.425 7 D N 1.835 122.269 120.400 0.057 0.000 2.506 7 D HA 0.002 4.642 4.640 0.000 0.000 0.234 7 D C 0.622 176.976 176.300 0.090 0.000 1.143 7 D CA 0.159 54.191 54.000 0.053 0.000 0.871 7 D CB 0.593 41.421 40.800 0.046 0.000 1.190 7 D HN 0.580 nan 8.370 nan 0.000 0.459 8 D N 1.438 121.882 120.400 0.074 0.000 2.190 8 D HA -0.196 4.444 4.640 0.000 0.000 0.200 8 D C 1.507 177.908 176.300 0.168 0.000 0.992 8 D CA 1.331 55.401 54.000 0.117 0.000 0.854 8 D CB -0.070 40.774 40.800 0.073 0.000 0.936 8 D HN 0.678 nan 8.370 nan 0.000 0.462 9 E N -0.280 119.989 120.200 0.114 0.000 2.047 9 E HA -0.134 4.216 4.350 0.000 0.000 0.191 9 E C 2.063 178.746 176.600 0.139 0.000 0.987 9 E CA 0.365 56.826 56.400 0.102 0.000 0.799 9 E CB -0.128 29.605 29.700 0.055 0.000 0.752 9 E HN 0.164 nan 8.360 nan 0.000 0.449 10 L N 0.517 121.831 121.223 0.151 0.000 2.093 10 L HA -0.182 4.158 4.340 0.000 0.000 0.208 10 L C 2.253 179.262 176.870 0.232 0.000 1.085 10 L CA 1.595 56.557 54.840 0.203 0.000 0.755 10 L CB -0.625 41.533 42.059 0.165 0.000 0.904 10 L HN 0.151 nan 8.230 nan 0.000 0.435 11 Y N -0.411 119.944 120.300 0.090 0.000 2.193 11 Y HA -0.295 4.255 4.550 -0.000 0.000 0.285 11 Y C 2.425 178.370 175.900 0.075 0.000 1.166 11 Y CA 1.972 60.112 58.100 0.065 0.000 1.181 11 Y CB -0.161 38.324 38.460 0.041 0.000 0.976 11 Y HN 0.269 nan 8.280 nan 0.000 0.520 12 S N -0.745 114.962 115.700 0.012 0.000 2.428 12 S HA -0.165 4.305 4.470 0.000 0.000 0.230 12 S C 1.504 176.120 174.600 0.026 0.000 1.014 12 S CA 0.965 59.130 58.200 -0.058 0.000 0.957 12 S CB -0.575 62.657 63.200 0.053 0.000 0.784 12 S HN 0.671 nan 8.310 nan 0.000 0.499 13 Y N 2.075 122.366 120.300 -0.015 0.000 2.243 13 Y HA 0.110 4.661 4.550 0.000 0.000 0.293 13 Y C 1.733 177.701 175.900 0.113 0.000 1.124 13 Y CA 0.686 58.819 58.100 0.056 0.000 1.159 13 Y CB -0.398 38.107 38.460 0.075 0.000 1.008 13 Y HN 0.171 nan 8.280 nan 0.000 0.527 14 I N -0.158 120.369 120.570 -0.072 0.000 2.353 14 I HA -0.231 3.939 4.170 0.000 0.000 0.248 14 I C 2.599 178.623 176.117 -0.154 0.000 1.119 14 I CA 1.009 62.209 61.300 -0.167 0.000 1.417 14 I CB -0.689 37.257 38.000 -0.090 0.000 1.078 14 I HN 0.261 nan 8.210 nan 0.000 0.421 15 A N 1.075 123.762 122.820 -0.223 0.000 1.877 15 A HA -0.232 4.088 4.320 0.000 0.000 0.216 15 A C 2.452 179.937 177.584 -0.165 0.000 1.186 15 A CA 2.188 54.077 52.037 -0.247 0.000 0.620 15 A CB -0.917 17.844 19.000 -0.398 0.000 0.822 15 A HN 0.520 nan 8.150 nan 0.000 0.443 16 S N -0.918 114.693 115.700 -0.149 0.000 2.500 16 S HA -0.168 4.302 4.470 0.000 0.000 0.239 16 S C 1.088 175.526 174.600 -0.271 0.000 0.989 16 S CA 1.424 59.518 58.200 -0.177 0.000 0.951 16 S CB -0.723 62.382 63.200 -0.157 0.000 0.759 16 S HN 0.708 nan 8.310 nan 0.000 0.523 17 H N 1.109 120.056 119.070 -0.205 0.000 2.519 17 H HA 0.327 4.883 4.556 -0.000 0.000 0.289 17 H C -0.019 175.197 175.328 -0.187 0.000 1.040 17 H CA 0.043 55.970 56.048 -0.201 0.000 1.165 17 H CB 0.008 29.604 29.762 -0.276 0.000 1.462 17 H HN 0.262 nan 8.280 nan 0.000 0.555 18 T N 0.772 115.267 114.554 -0.099 0.000 2.888 18 T HA 0.041 4.391 4.350 0.000 0.000 0.301 18 T C 1.119 175.753 174.700 -0.110 0.000 1.001 18 T CA 0.151 62.174 62.100 -0.128 0.000 1.147 18 T CB 0.831 69.624 68.868 -0.124 0.000 0.931 18 T HN 0.411 nan 8.240 nan 0.000 0.541 19 K N 1.856 122.176 120.400 -0.133 0.000 2.402 19 K HA 0.101 4.421 4.320 0.000 0.000 0.204 19 K C 0.361 176.973 176.600 0.020 0.000 1.056 19 K CA -0.168 56.084 56.287 -0.058 0.000 1.069 19 K CB 0.448 32.924 32.500 -0.041 0.000 0.888 19 K HN 0.850 nan 8.250 nan 0.000 0.546 20 H N -1.580 117.470 119.070 -0.033 0.000 3.140 20 H HA 0.158 4.714 4.556 0.000 0.000 0.336 20 H C -1.506 173.807 175.328 -0.025 0.000 1.142 20 H CA -1.020 55.013 56.048 -0.026 0.000 1.308 20 H CB 0.700 30.449 29.762 -0.022 0.000 1.970 20 H HN -0.149 nan 8.280 nan 0.000 0.521 21 I N 3.068 123.740 120.570 0.170 0.000 2.668 21 I HA 0.250 4.420 4.170 0.000 0.000 0.285 21 I C 1.369 177.576 176.117 0.149 0.000 1.168 21 I CA 2.090 63.446 61.300 0.094 0.000 1.424 21 I CB 0.128 38.164 38.000 0.060 0.000 1.377 21 I HN 1.087 nan 8.210 nan 0.000 0.560 22 G N 4.908 113.742 108.800 0.057 0.000 2.232 22 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 22 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 22 G C 0.168 175.089 174.900 0.034 0.000 0.996 22 G CA 0.118 45.255 45.100 0.062 0.000 0.626 22 G HN 0.897 nan 8.290 nan 0.000 0.509 23 E N 1.777 121.936 120.200 -0.069 0.000 2.392 23 E HA 0.497 4.847 4.350 0.000 0.000 0.264 23 E C 0.836 177.377 176.600 -0.098 0.000 1.024 23 E CA 0.116 56.434 56.400 -0.136 0.000 0.903 23 E CB 0.744 30.125 29.700 -0.531 0.000 0.963 23 E HN 0.723 nan 8.360 nan 0.000 0.432 24 S N 2.880 118.550 115.700 -0.051 0.000 2.573 24 S HA 0.082 4.552 4.470 0.000 0.000 0.277 24 S C 0.764 175.333 174.600 -0.053 0.000 1.346 24 S CA -0.638 57.542 58.200 -0.033 0.000 1.034 24 S CB 1.302 64.493 63.200 -0.014 0.000 0.879 24 S HN 0.618 nan 8.310 nan 0.000 0.528 25 R N 1.548 122.030 120.500 -0.029 0.000 2.193 25 R HA 0.001 4.341 4.340 0.000 0.000 0.229 25 R C 2.502 178.779 176.300 -0.040 0.000 1.110 25 R CA 1.424 57.505 56.100 -0.032 0.000 0.988 25 R CB -1.062 29.245 30.300 0.012 0.000 0.871 25 R HN 0.719 nan 8.270 nan 0.000 0.458 26 S N 0.652 116.335 115.700 -0.028 0.000 2.354 26 S HA -0.162 4.308 4.470 0.000 0.000 0.219 26 S C 1.195 175.765 174.600 -0.050 0.000 1.035 26 S CA 1.781 59.964 58.200 -0.029 0.000 1.037 26 S CB -0.331 62.859 63.200 -0.015 0.000 0.956 26 S HN 0.315 nan 8.310 nan 0.000 0.428 27 D N 1.266 121.632 120.400 -0.056 0.000 2.116 27 D HA -0.110 4.530 4.640 0.000 0.000 0.193 27 D C 1.802 178.032 176.300 -0.116 0.000 0.998 27 D CA 1.053 55.008 54.000 -0.074 0.000 0.836 27 D CB -0.460 40.298 40.800 -0.071 0.000 0.951 27 D HN 0.389 nan 8.370 nan 0.000 0.449 28 I N 0.266 120.756 120.570 -0.133 0.000 2.099 28 I HA -0.267 3.903 4.170 0.000 0.000 0.239 28 I C 2.489 178.492 176.117 -0.191 0.000 1.066 28 I CA 0.853 62.048 61.300 -0.174 0.000 1.324 28 I CB -0.352 37.554 38.000 -0.156 0.000 1.037 28 I HN 0.032 nan 8.210 nan 0.000 0.401 29 L N 0.251 121.393 121.223 -0.135 0.000 1.990 29 L HA -0.239 4.101 4.340 0.000 0.000 0.213 29 L C 2.928 179.732 176.870 -0.110 0.000 1.072 29 L CA 1.447 56.218 54.840 -0.115 0.000 0.755 29 L CB -0.709 41.315 42.059 -0.059 0.000 0.889 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 R N -0.291 120.156 120.500 -0.087 0.000 2.133 30 R HA -0.243 4.097 4.340 0.000 0.000 0.247 30 R C 2.236 178.472 176.300 -0.107 0.000 1.151 30 R CA 1.599 57.658 56.100 -0.069 0.000 0.971 30 R CB -0.669 29.599 30.300 -0.053 0.000 0.866 30 R HN 0.421 nan 8.270 nan 0.000 0.447 31 R N 0.561 120.943 120.500 -0.197 0.000 2.070 31 R HA -0.078 4.262 4.340 0.000 0.000 0.232 31 R C 2.515 178.526 176.300 -0.481 0.000 1.138 31 R CA 1.713 57.602 56.100 -0.351 0.000 0.936 31 R CB -0.161 29.864 30.300 -0.458 0.000 0.839 31 R HN 0.115 nan 8.270 nan 0.000 0.429 32 M N 0.608 119.927 119.600 -0.468 0.000 2.065 32 M HA -0.235 4.245 4.480 0.000 0.000 0.259 32 M C 2.401 178.784 176.300 0.139 0.000 1.071 32 M CA 1.828 57.012 55.300 -0.193 0.000 1.109 32 M CB -0.592 31.894 32.600 -0.190 0.000 1.313 32 M HN 0.216 nan 8.290 nan 0.000 0.408 33 L N -0.056 121.185 121.223 0.031 0.000 2.081 33 L HA -0.251 4.089 4.340 0.000 0.000 0.212 33 L C 2.639 179.565 176.870 0.094 0.000 1.080 33 L CA 1.534 56.411 54.840 0.061 0.000 0.754 33 L CB -0.742 41.332 42.059 0.025 0.000 0.893 33 L HN 0.408 nan 8.230 nan 0.000 0.433 34 K N -0.045 120.412 120.400 0.095 0.000 2.166 34 K HA -0.126 4.194 4.320 0.000 0.000 0.201 34 K C 2.020 178.735 176.600 0.192 0.000 1.052 34 K CA 0.768 57.119 56.287 0.106 0.000 0.969 34 K CB 0.066 32.606 32.500 0.065 0.000 0.761 34 K HN 0.261 nan 8.250 nan 0.000 0.459 35 F N 0.713 120.651 119.950 -0.019 0.000 2.743 35 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 35 F C 1.505 177.297 175.800 -0.014 0.000 1.131 35 F CA 0.573 58.564 58.000 -0.015 0.000 1.426 35 F CB -0.704 38.286 39.000 -0.016 0.000 1.116 35 F HN -0.021 nan 8.300 nan 0.000 0.583 36 S N 0.113 115.958 115.700 0.241 0.000 2.548 36 S HA 0.353 4.823 4.470 0.000 0.000 0.215 36 S C 1.851 176.442 174.600 -0.016 0.000 0.976 36 S CA 0.243 58.423 58.200 -0.035 0.000 0.908 36 S CB -0.679 62.590 63.200 0.114 0.000 0.781 36 S HN 0.396 nan 8.310 nan 0.000 0.519 37 A N 0.681 123.518 122.820 0.028 0.000 2.206 37 A HA 0.640 4.960 4.320 0.000 0.000 0.211 37 A C 2.084 179.656 177.584 -0.020 0.000 1.158 37 A CA 0.795 52.839 52.037 0.011 0.000 0.761 37 A CB -0.711 18.307 19.000 0.030 0.000 0.801 37 A HN 0.815 nan 8.150 nan 0.000 0.473 38 A N -1.148 121.640 122.820 -0.054 0.000 2.147 38 A HA 0.219 4.539 4.320 0.000 0.000 0.211 38 A C 2.038 179.569 177.584 -0.089 0.000 1.160 38 A CA 1.046 53.041 52.037 -0.070 0.000 0.781 38 A CB -0.256 18.695 19.000 -0.082 0.000 0.842 38 A HN 0.330 nan 8.150 nan 0.000 0.475 39 S N 0.413 116.048 115.700 -0.109 0.000 2.481 39 S HA -0.020 4.450 4.470 0.000 0.000 0.231 39 S C 1.023 175.591 174.600 -0.054 0.000 0.996 39 S CA 0.410 58.555 58.200 -0.092 0.000 0.942 39 S CB -0.114 63.025 63.200 -0.100 0.000 0.768 39 S HN 0.734 nan 8.310 nan 0.000 0.520 61 P HA 0.168 nan 4.420 nan 0.000 0.274 61 P C -0.066 177.219 177.300 -0.025 0.000 1.246 61 P CA -0.458 62.627 63.100 -0.026 0.000 0.795 61 P CB 0.787 32.471 31.700 -0.026 0.000 1.006 62 V N -2.947 116.948 119.914 -0.032 0.000 3.537 62 V HA 0.191 4.311 4.120 0.000 0.000 0.315 62 V C 1.309 177.374 176.094 -0.049 0.000 1.541 62 V CA -0.084 62.197 62.300 -0.033 0.000 1.160 62 V CB -0.316 31.489 31.823 -0.030 0.000 0.998 62 V HN 0.294 nan 8.190 nan 0.000 0.473 63 K N 2.164 122.534 120.400 -0.050 0.000 2.031 63 K HA 0.062 4.382 4.320 0.000 0.000 0.205 63 K C 1.223 177.780 176.600 -0.072 0.000 1.049 63 K CA 1.694 57.947 56.287 -0.058 0.000 0.939 63 K CB -0.281 32.191 32.500 -0.046 0.000 0.717 63 K HN 0.743 nan 8.250 nan 0.000 0.438 64 T N -1.140 113.375 114.554 -0.065 0.000 2.904 64 T HA 0.248 4.598 4.350 0.000 0.000 0.290 64 T C 1.441 176.081 174.700 -0.099 0.000 1.018 64 T CA -0.588 61.467 62.100 -0.075 0.000 1.075 64 T CB 1.123 69.958 68.868 -0.055 0.000 0.986 64 T HN -0.017 nan 8.240 nan 0.000 0.523 65 I N 0.933 121.427 120.570 -0.127 0.000 2.194 65 I HA -0.195 3.975 4.170 0.000 0.000 0.246 65 I C 2.817 178.876 176.117 -0.097 0.000 1.093 65 I CA 1.678 62.875 61.300 -0.172 0.000 1.355 65 I CB -0.351 37.547 38.000 -0.169 0.000 1.046 65 I HN 0.839 nan 8.210 nan 0.000 0.413 66 K N 0.707 121.071 120.400 -0.059 0.000 2.103 66 K HA -0.247 4.073 4.320 0.000 0.000 0.207 66 K C 1.599 178.190 176.600 -0.015 0.000 1.048 66 K CA 1.906 58.176 56.287 -0.027 0.000 0.930 66 K CB -0.034 32.451 32.500 -0.024 0.000 0.716 66 K HN 0.270 nan 8.250 nan 0.000 0.444 67 D N 0.454 120.838 120.400 -0.026 0.000 2.183 67 D HA -0.086 4.554 4.640 0.000 0.000 0.203 67 D C 1.682 177.985 176.300 0.005 0.000 0.969 67 D CA 0.989 54.980 54.000 -0.015 0.000 0.842 67 D CB 0.156 40.940 40.800 -0.026 0.000 0.957 67 D HN 0.277 nan 8.370 nan 0.000 0.484 68 K N 0.378 120.779 120.400 0.002 0.000 2.031 68 K HA -0.035 4.285 4.320 0.000 0.000 0.205 68 K C 2.218 178.940 176.600 0.204 0.000 1.049 68 K CA 0.467 56.806 56.287 0.085 0.000 0.939 68 K CB -0.112 32.370 32.500 -0.030 0.000 0.717 68 K HN -0.040 nan 8.250 nan 0.000 0.438 69 V N 1.656 121.671 119.914 0.168 0.000 2.252 69 V HA -0.283 3.837 4.120 0.000 0.000 0.249 69 V C 2.413 178.553 176.094 0.076 0.000 1.056 69 V CA 1.789 64.188 62.300 0.165 0.000 1.022 69 V CB -0.484 31.400 31.823 0.101 0.000 0.641 69 V HN 0.319 nan 8.190 nan 0.000 0.445 70 R N -0.489 120.037 120.500 0.043 0.000 2.127 70 R HA -0.162 4.178 4.340 0.000 0.000 0.238 70 R C 2.235 178.540 176.300 0.010 0.000 1.134 70 R CA 1.475 57.585 56.100 0.017 0.000 0.975 70 R CB -0.317 29.986 30.300 0.006 0.000 0.865 70 R HN 0.561 nan 8.270 nan 0.000 0.447 71 A N 0.269 123.104 122.820 0.025 0.000 1.874 71 A HA -0.097 4.223 4.320 0.000 0.000 0.214 71 A C 2.039 179.614 177.584 -0.016 0.000 1.189 71 A CA 0.873 52.916 52.037 0.011 0.000 0.615 71 A CB -0.207 18.810 19.000 0.028 0.000 0.830 71 A HN 0.171 nan 8.150 nan 0.000 0.443 72 M N -0.638 118.957 119.600 -0.008 0.000 2.229 72 M HA -0.063 4.417 4.480 0.000 0.000 0.264 72 M C 2.156 178.386 176.300 -0.115 0.000 1.063 72 M CA 1.223 56.466 55.300 -0.096 0.000 1.114 72 M CB -1.131 31.378 32.600 -0.153 0.000 1.387 72 M HN 0.521 nan 8.290 nan 0.000 0.420 73 R N 0.486 120.950 120.500 -0.061 0.000 2.075 73 R HA -0.142 4.198 4.340 0.000 0.000 0.232 73 R C 1.806 178.066 176.300 -0.065 0.000 1.126 73 R CA 1.230 57.294 56.100 -0.059 0.000 0.963 73 R CB 0.091 30.376 30.300 -0.025 0.000 0.858 73 R HN 0.265 nan 8.270 nan 0.000 0.435 74 E N 0.934 121.103 120.200 -0.051 0.000 2.110 74 E HA -0.202 4.148 4.350 0.000 0.000 0.193 74 E C 1.947 178.510 176.600 -0.061 0.000 0.988 74 E CA 0.724 57.100 56.400 -0.041 0.000 0.804 74 E CB -0.363 29.321 29.700 -0.027 0.000 0.745 74 E HN 0.231 nan 8.360 nan 0.000 0.458 75 L N 0.941 122.100 121.223 -0.107 0.000 1.994 75 L HA -0.152 4.188 4.340 0.000 0.000 0.208 75 L C 2.288 179.014 176.870 -0.239 0.000 1.071 75 L CA 1.543 56.286 54.840 -0.162 0.000 0.745 75 L CB -0.779 41.136 42.059 -0.241 0.000 0.892 75 L HN 0.069 nan 8.230 nan 0.000 0.431 76 L N -1.020 120.007 121.223 -0.327 0.000 2.079 76 L HA -0.252 4.088 4.340 0.000 0.000 0.210 76 L C 2.367 179.221 176.870 -0.027 0.000 1.081 76 L CA 1.297 55.973 54.840 -0.273 0.000 0.752 76 L CB -0.609 41.329 42.059 -0.201 0.000 0.896 76 L HN 0.320 nan 8.230 nan 0.000 0.433 77 L N -0.439 120.767 121.223 -0.029 0.000 2.599 77 L HA 0.033 4.373 4.340 0.000 0.000 0.230 77 L C 1.432 178.320 176.870 0.030 0.000 1.141 77 L CA -0.332 54.514 54.840 0.010 0.000 0.877 77 L CB -0.365 41.692 42.059 -0.004 0.000 1.009 77 L HN 0.283 nan 8.230 nan 0.000 0.447 78 S N -1.566 114.158 115.700 0.040 0.000 2.585 78 S HA 0.044 4.514 4.470 0.000 0.000 0.273 78 S C 0.791 175.436 174.600 0.075 0.000 1.339 78 S CA -0.728 57.502 58.200 0.051 0.000 1.028 78 S CB 1.393 64.624 63.200 0.052 0.000 0.906 78 S HN 0.066 nan 8.310 nan 0.000 0.528 79 D N 1.013 121.443 120.400 0.051 0.000 2.117 79 D HA -0.116 4.524 4.640 0.000 0.000 0.197 79 D C 1.782 178.113 176.300 0.051 0.000 0.987 79 D CA 1.624 55.650 54.000 0.043 0.000 0.829 79 D CB -0.348 40.468 40.800 0.026 0.000 0.961 79 D HN 0.895 nan 8.370 nan 0.000 0.460 80 E N -0.463 119.773 120.200 0.060 0.000 2.023 80 E HA -0.245 4.105 4.350 0.000 0.000 0.196 80 E C 2.108 178.754 176.600 0.076 0.000 1.003 80 E CA 0.855 57.290 56.400 0.058 0.000 0.809 80 E CB -0.276 29.459 29.700 0.060 0.000 0.755 80 E HN 0.274 nan 8.360 nan 0.000 0.449 81 Y N 0.381 120.678 120.300 -0.005 0.000 2.315 81 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 81 Y C 1.887 177.787 175.900 -0.001 0.000 1.154 81 Y CA 1.476 59.574 58.100 -0.004 0.000 1.229 81 Y CB -0.256 38.200 38.460 -0.007 0.000 0.980 81 Y HN 0.189 nan 8.280 nan 0.000 0.540 82 A N -0.312 122.542 122.820 0.056 0.000 1.970 82 A HA -0.089 4.231 4.320 0.000 0.000 0.216 82 A C 2.046 179.598 177.584 -0.053 0.000 1.170 82 A CA 1.299 53.335 52.037 -0.002 0.000 0.645 82 A CB -0.442 18.583 19.000 0.042 0.000 0.816 82 A HN 0.567 nan 8.150 nan 0.000 0.447 83 E N 0.318 120.495 120.200 -0.039 0.000 2.150 83 E HA -0.114 4.236 4.350 0.000 0.000 0.193 83 E C 0.069 176.627 176.600 -0.070 0.000 0.985 83 E CA 0.320 56.696 56.400 -0.041 0.000 0.814 83 E CB -0.103 29.585 29.700 -0.021 0.000 0.752 83 E HN 0.528 nan 8.360 nan 0.000 0.466 84 Q N 0.954 120.684 119.800 -0.116 0.000 2.283 84 Q HA -0.033 4.307 4.340 0.000 0.000 0.301 84 Q C 0.514 176.439 176.000 -0.125 0.000 1.063 84 Q CA 0.888 56.611 55.803 -0.134 0.000 0.952 84 Q CB 0.651 29.258 28.738 -0.217 0.000 1.166 84 Q HN 0.152 nan 8.270 nan 0.000 0.381 85 K N 1.252 121.602 120.400 -0.083 0.000 2.367 85 K HA 0.128 4.448 4.320 0.000 0.000 0.195 85 K C 0.104 176.668 176.600 -0.060 0.000 1.060 85 K CA -0.076 56.172 56.287 -0.066 0.000 1.022 85 K CB 0.736 33.210 32.500 -0.044 0.000 0.894 85 K HN 0.303 nan 8.250 nan 0.000 0.540 86 R N 0.039 120.505 120.500 -0.057 0.000 2.573 86 R HA 0.324 4.664 4.340 0.000 0.000 0.272 86 R C 0.811 177.084 176.300 -0.046 0.000 1.009 86 R CA -0.203 55.871 56.100 -0.043 0.000 1.059 86 R CB 0.667 30.950 30.300 -0.027 0.000 1.112 86 R HN -0.016 nan 8.270 nan 0.000 0.517 87 A N 1.244 124.045 122.820 -0.033 0.000 1.872 87 A HA -0.101 4.219 4.320 0.000 0.000 0.214 87 A C 1.918 179.524 177.584 0.035 0.000 1.187 87 A CA 1.424 53.452 52.037 -0.015 0.000 0.614 87 A CB -0.615 18.364 19.000 -0.035 0.000 0.826 87 A HN 0.435 nan 8.150 nan 0.000 0.442 88 V N 1.085 121.008 119.914 0.015 0.000 2.380 88 V HA -0.345 3.775 4.120 0.000 0.000 0.251 88 V C 1.933 178.115 176.094 0.146 0.000 1.063 88 V CA 2.836 65.185 62.300 0.081 0.000 1.055 88 V CB -0.978 30.861 31.823 0.027 0.000 0.657 88 V HN 0.724 nan 8.190 nan 0.000 0.455 89 N N -0.586 118.148 118.700 0.058 0.000 2.106 89 N HA -0.134 4.607 4.740 0.000 0.000 0.188 89 N C 2.031 177.560 175.510 0.030 0.000 1.029 89 N CA 1.338 54.406 53.050 0.030 0.000 0.848 89 N CB -0.217 38.258 38.487 -0.020 0.000 1.007 89 N HN 0.436 nan 8.380 nan 0.000 0.423 90 R N 0.175 120.668 120.500 -0.012 0.000 2.081 90 R HA -0.125 4.215 4.340 0.000 0.000 0.235 90 R C 1.946 178.376 176.300 0.216 0.000 1.131 90 R CA 1.086 57.185 56.100 -0.003 0.000 0.960 90 R CB -0.444 29.769 30.300 -0.145 0.000 0.856 90 R HN 0.226 nan 8.270 nan 0.000 0.436 91 F N 1.417 121.396 119.950 0.048 0.000 2.091 91 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 91 F C 2.157 177.999 175.800 0.069 0.000 1.103 91 F CA 1.615 59.650 58.000 0.058 0.000 1.228 91 F CB -0.105 38.906 39.000 0.018 0.000 0.984 91 F HN -0.085 nan 8.300 nan 0.000 0.477 92 M N -0.105 119.520 119.600 0.041 0.000 2.086 92 M HA -0.184 4.297 4.480 0.000 0.000 0.261 92 M C 2.444 178.704 176.300 -0.067 0.000 1.067 92 M CA 1.474 56.730 55.300 -0.073 0.000 1.116 92 M CB -1.565 31.037 32.600 0.002 0.000 1.348 92 M HN 0.248 nan 8.290 nan 0.000 0.407 93 L N -0.313 120.924 121.223 0.024 0.000 2.127 93 L HA -0.224 4.116 4.340 0.000 0.000 0.211 93 L C 2.422 179.304 176.870 0.021 0.000 1.089 93 L CA 0.854 55.729 54.840 0.058 0.000 0.757 93 L CB -0.622 41.550 42.059 0.189 0.000 0.899 93 L HN 0.283 nan 8.230 nan 0.000 0.434 94 L N -0.825 120.402 121.223 0.006 0.000 2.007 94 L HA -0.200 4.140 4.340 0.000 0.000 0.205 94 L C 2.497 179.320 176.870 -0.077 0.000 1.073 94 L CA 1.087 55.896 54.840 -0.051 0.000 0.744 94 L CB -0.472 41.563 42.059 -0.040 0.000 0.898 94 L HN 0.197 nan 8.230 nan 0.000 0.435 95 L N -0.928 120.208 121.223 -0.144 0.000 1.990 95 L HA -0.279 4.061 4.340 0.000 0.000 0.213 95 L C 2.835 179.650 176.870 -0.092 0.000 1.072 95 L CA 1.438 56.255 54.840 -0.038 0.000 0.755 95 L CB -0.738 41.264 42.059 -0.095 0.000 0.889 95 L HN 0.231 nan 8.230 nan 0.000 0.432 96 S N -1.056 114.573 115.700 -0.118 0.000 2.374 96 S HA -0.220 4.250 4.470 0.000 0.000 0.227 96 S C 1.993 176.553 174.600 -0.067 0.000 1.037 96 S CA 2.130 60.261 58.200 -0.115 0.000 1.024 96 S CB -0.175 62.974 63.200 -0.085 0.000 0.861 96 S HN 0.453 nan 8.310 nan 0.000 0.456 97 T N 2.045 116.570 114.554 -0.048 0.000 2.851 97 T HA 0.157 4.507 4.350 0.000 0.000 0.262 97 T C 1.732 176.419 174.700 -0.021 0.000 1.043 97 T CA 0.838 62.919 62.100 -0.033 0.000 1.140 97 T CB -0.229 68.613 68.868 -0.043 0.000 0.872 97 T HN 0.270 nan 8.240 nan 0.000 0.446 98 L N -0.013 121.209 121.223 -0.001 0.000 2.079 98 L HA -0.131 4.210 4.340 0.000 0.000 0.210 98 L C 2.311 179.207 176.870 0.043 0.000 1.081 98 L CA 1.626 56.519 54.840 0.088 0.000 0.752 98 L CB -0.569 41.612 42.059 0.204 0.000 0.896 98 L HN 0.340 nan 8.230 nan 0.000 0.433 99 Y N 0.917 120.983 120.300 -0.390 0.000 2.181 99 Y HA -0.306 4.244 4.550 0.000 0.000 0.288 99 Y C 2.852 178.607 175.900 -0.242 0.000 1.146 99 Y CA 1.757 59.461 58.100 -0.660 0.000 1.164 99 Y CB -0.092 37.773 38.460 -0.993 0.000 0.982 99 Y HN 0.252 nan 8.280 nan 0.000 0.515 100 S N -0.367 115.235 115.700 -0.164 0.000 2.555 100 S HA -0.067 4.403 4.470 0.000 0.000 0.230 100 S C 1.663 176.178 174.600 -0.143 0.000 0.978 100 S CA 0.867 58.971 58.200 -0.160 0.000 0.934 100 S CB -0.702 62.478 63.200 -0.032 0.000 0.766 100 S HN 0.548 nan 8.310 nan 0.000 0.533 101 L N 0.419 121.581 121.223 -0.103 0.000 2.209 101 L HA 0.265 4.605 4.340 0.000 0.000 0.207 101 L C 0.316 177.135 176.870 -0.084 0.000 1.094 101 L CA 0.706 55.517 54.840 -0.047 0.000 0.790 101 L CB -0.140 41.949 42.059 0.050 0.000 0.932 101 L HN 0.339 nan 8.230 nan 0.000 0.447 102 D N -1.401 118.920 120.400 -0.131 0.000 2.296 102 D HA 0.226 4.866 4.640 0.000 0.000 0.224 102 D C 0.415 176.614 176.300 -0.169 0.000 1.324 102 D CA 0.215 54.141 54.000 -0.123 0.000 0.940 102 D CB 1.174 41.938 40.800 -0.060 0.000 1.492 102 D HN 0.005 nan 8.370 nan 0.000 0.531 103 A N 3.223 125.867 122.820 -0.294 0.000 1.873 103 A HA -0.239 4.081 4.320 0.000 0.000 0.218 103 A C 1.843 179.435 177.584 0.013 0.000 1.193 103 A CA 1.942 53.769 52.037 -0.349 0.000 0.629 103 A CB -0.412 18.413 19.000 -0.291 0.000 0.826 103 A HN 0.627 nan 8.150 nan 0.000 0.447 104 Q N -0.742 119.070 119.800 0.020 0.000 2.050 104 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 104 Q C 2.282 178.326 176.000 0.074 0.000 0.980 104 Q CA 1.627 57.472 55.803 0.070 0.000 0.840 104 Q CB -0.339 28.418 28.738 0.033 0.000 0.898 104 Q HN 0.605 nan 8.270 nan 0.000 0.424 105 A N 0.343 123.185 122.820 0.037 0.000 1.908 105 A HA -0.210 4.110 4.320 0.000 0.000 0.218 105 A C 1.848 179.448 177.584 0.027 0.000 1.181 105 A CA 1.360 53.406 52.037 0.014 0.000 0.627 105 A CB -1.043 17.952 19.000 -0.009 0.000 0.818 105 A HN 0.591 nan 8.150 nan 0.000 0.445 106 F N 0.722 120.633 119.950 -0.065 0.000 2.216 106 F HA -0.077 4.450 4.527 0.000 0.000 0.300 106 F C 2.441 178.167 175.800 -0.125 0.000 1.085 106 F CA 1.091 59.034 58.000 -0.095 0.000 1.326 106 F CB -0.147 38.847 39.000 -0.009 0.000 1.027 106 F HN 0.264 nan 8.300 nan 0.000 0.497 107 A N 0.019 122.942 122.820 0.172 0.000 1.872 107 A HA -0.150 4.170 4.320 0.000 0.000 0.214 107 A C 2.093 179.685 177.584 0.014 0.000 1.187 107 A CA 1.634 53.776 52.037 0.174 0.000 0.614 107 A CB -0.802 18.380 19.000 0.303 0.000 0.826 107 A HN 0.483 nan 8.150 nan 0.000 0.442 108 E N -0.179 120.022 120.200 0.002 0.000 2.153 108 E HA -0.082 4.268 4.350 0.000 0.000 0.194 108 E C 2.119 178.675 176.600 -0.074 0.000 0.988 108 E CA 0.843 57.234 56.400 -0.014 0.000 0.811 108 E CB -0.236 29.459 29.700 -0.008 0.000 0.746 108 E HN 0.611 nan 8.360 nan 0.000 0.466 109 A N 0.574 123.280 122.820 -0.190 0.000 2.066 109 A HA -0.092 4.228 4.320 0.000 0.000 0.218 109 A C 2.239 179.659 177.584 -0.273 0.000 1.157 109 A CA 1.241 53.095 52.037 -0.305 0.000 0.670 109 A CB -0.344 18.380 19.000 -0.459 0.000 0.804 109 A HN 0.114 nan 8.150 nan 0.000 0.453 110 T N -0.117 114.198 114.554 -0.398 0.000 2.732 110 T HA -0.085 4.265 4.350 0.000 0.000 0.261 110 T C 1.777 176.447 174.700 -0.050 0.000 1.040 110 T CA 1.554 63.381 62.100 -0.455 0.000 1.145 110 T CB -0.192 68.303 68.868 -0.621 0.000 0.866 110 T HN 0.647 nan 8.240 nan 0.000 0.427 111 E N 1.481 121.700 120.200 0.031 0.000 2.085 111 E HA -0.109 4.241 4.350 0.000 0.000 0.194 111 E C 2.152 178.831 176.600 0.132 0.000 0.994 111 E CA 1.513 57.989 56.400 0.127 0.000 0.801 111 E CB -0.125 29.644 29.700 0.116 0.000 0.743 111 E HN 0.505 nan 8.360 nan 0.000 0.453 112 S N 0.191 115.937 115.700 0.076 0.000 2.720 112 S HA 0.063 4.533 4.470 0.000 0.000 0.222 112 S C 0.586 175.055 174.600 -0.218 0.000 0.958 112 S CA -0.016 58.175 58.200 -0.015 0.000 0.943 112 S CB 0.002 63.241 63.200 0.065 0.000 0.779 112 S HN 0.100 nan 8.310 nan 0.000 0.526 113 L N 3.582 124.748 121.223 -0.095 0.000 2.324 113 L HA 0.521 4.861 4.340 0.000 0.000 0.274 113 L C -0.490 176.419 176.870 0.066 0.000 1.012 113 L CA -0.467 54.333 54.840 -0.067 0.000 0.859 113 L CB 0.590 42.783 42.059 0.223 0.000 1.224 113 L HN 0.546 nan 8.230 nan 0.000 0.429 114 H N 1.411 120.448 119.070 -0.055 0.000 2.918 114 H HA 0.621 5.177 4.556 0.000 0.000 0.303 114 H C -0.855 174.080 175.328 -0.654 0.000 1.380 114 H CA -0.815 54.914 56.048 -0.532 0.000 1.134 114 H CB 1.673 31.258 29.762 -0.296 0.000 1.842 114 H HN 0.462 nan 8.280 nan 0.000 0.533 115 G N -0.326 108.071 108.800 -0.673 0.000 2.828 115 G HA2 0.287 4.247 3.960 0.000 0.000 0.244 115 G HA3 0.287 4.247 3.960 0.000 0.000 0.244 115 G C 0.644 175.511 174.900 -0.054 0.000 1.365 115 G CA -0.548 44.406 45.100 -0.243 0.000 1.041 115 G HN 0.674 nan 8.290 nan 0.000 0.560 116 R N -1.613 118.879 120.500 -0.013 0.000 2.062 116 R HA -0.049 4.291 4.340 0.000 0.000 0.231 116 R C 2.324 178.596 176.300 -0.047 0.000 1.136 116 R CA 2.554 58.648 56.100 -0.011 0.000 0.948 116 R CB -0.311 29.993 30.300 0.007 0.000 0.845 116 R HN 0.583 nan 8.270 nan 0.000 0.430 117 T N -3.081 111.447 114.554 -0.044 0.000 2.958 117 T HA 0.312 4.662 4.350 0.000 0.000 0.256 117 T C 0.527 175.193 174.700 -0.057 0.000 0.983 117 T CA -0.538 61.533 62.100 -0.048 0.000 0.924 117 T CB 0.288 69.144 68.868 -0.021 0.000 1.136 117 T HN 0.031 nan 8.240 nan 0.000 0.506 118 R N 1.198 121.661 120.500 -0.062 0.000 2.368 118 R HA 0.651 4.991 4.340 0.000 0.000 0.302 118 R C -0.999 175.206 176.300 -0.158 0.000 1.002 118 R CA -0.566 55.511 56.100 -0.040 0.000 0.929 118 R CB 1.867 32.224 30.300 0.095 0.000 1.073 118 R HN 0.110 nan 8.270 nan 0.000 0.464 119 V N 4.609 124.492 119.914 -0.052 0.000 2.498 119 V HA 0.045 4.165 4.120 0.000 0.000 0.279 119 V C 0.219 176.396 176.094 0.139 0.000 1.048 119 V CA -0.032 62.255 62.300 -0.021 0.000 0.967 119 V CB 0.884 32.729 31.823 0.037 0.000 0.988 119 V HN 0.736 nan 8.190 nan 0.000 0.473 120 Y N 3.245 123.618 120.300 0.122 0.000 2.301 120 Y HA 0.329 4.879 4.550 0.000 0.000 0.295 120 Y C 0.666 176.446 175.900 -0.201 0.000 1.126 120 Y CA -0.074 58.010 58.100 -0.027 0.000 1.154 120 Y CB -0.085 38.404 38.460 0.047 0.000 1.075 120 Y HN 0.442 nan 8.280 nan 0.000 0.534 121 F N -0.400 119.756 119.950 0.344 0.000 2.482 121 F HA 0.691 5.218 4.527 0.000 0.000 0.331 121 F C 0.061 176.067 175.800 0.344 0.000 1.115 121 F CA -1.184 57.016 58.000 0.333 0.000 0.955 121 F CB 1.549 40.694 39.000 0.243 0.000 1.136 121 F HN -0.168 nan 8.300 nan 0.000 0.452 122 A N 1.162 124.301 122.820 0.532 0.000 2.594 122 A HA 0.778 5.098 4.320 0.000 0.000 0.291 122 A C -0.012 177.791 177.584 0.364 0.000 1.105 122 A CA -0.197 52.061 52.037 0.368 0.000 0.694 122 A CB 1.149 20.269 19.000 0.200 0.000 1.291 122 A HN 0.887 nan 8.150 nan 0.000 0.410 123 A N -0.065 122.868 122.820 0.188 0.000 2.208 123 A HA 0.417 4.737 4.320 0.000 0.000 0.209 123 A C 0.344 178.004 177.584 0.126 0.000 1.161 123 A CA 1.599 53.709 52.037 0.122 0.000 0.782 123 A CB -0.635 18.373 19.000 0.013 0.000 0.816 123 A HN 1.029 nan 8.150 nan 0.000 0.477 124 D N -3.507 116.861 120.400 -0.053 0.000 2.596 124 D HA 0.302 4.942 4.640 0.000 0.000 0.234 124 D C 0.350 176.210 176.300 -0.733 0.000 1.181 124 D CA -0.414 53.357 54.000 -0.382 0.000 0.856 124 D CB 0.614 41.286 40.800 -0.213 0.000 1.498 124 D HN -0.009 nan 8.370 nan 0.000 0.446 125 E N -0.156 119.287 120.200 -1.263 0.000 2.072 125 E HA -0.285 4.065 4.350 0.000 0.000 0.191 125 E C 1.534 177.861 176.600 -0.455 0.000 0.985 125 E CA 1.050 56.764 56.400 -1.145 0.000 0.801 125 E CB 0.150 29.025 29.700 -1.376 0.000 0.750 125 E HN 0.482 nan 8.360 nan 0.000 0.452 126 Q N 0.356 119.950 119.800 -0.343 0.000 2.135 126 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 126 Q C 1.972 177.900 176.000 -0.120 0.000 0.981 126 Q CA 2.491 58.184 55.803 -0.183 0.000 0.856 126 Q CB -0.623 28.031 28.738 -0.141 0.000 0.902 126 Q HN 0.259 nan 8.270 nan 0.000 0.425 127 T N 0.628 115.113 114.554 -0.115 0.000 2.720 127 T HA -0.129 4.221 4.350 0.000 0.000 0.268 127 T C 1.555 176.242 174.700 -0.022 0.000 1.037 127 T CA 1.430 63.499 62.100 -0.051 0.000 1.144 127 T CB -0.206 68.650 68.868 -0.021 0.000 0.864 127 T HN 0.264 nan 8.240 nan 0.000 0.444 128 L N 0.128 121.339 121.223 -0.020 0.000 2.217 128 L HA 0.114 4.454 4.340 0.000 0.000 0.211 128 L C 2.145 179.023 176.870 0.013 0.000 1.107 128 L CA 0.790 55.647 54.840 0.028 0.000 0.783 128 L CB -0.417 41.687 42.059 0.076 0.000 0.919 128 L HN 0.266 nan 8.230 nan 0.000 0.442 129 L N -0.590 120.620 121.223 -0.022 0.000 2.509 129 L HA -0.070 4.270 4.340 0.000 0.000 0.222 129 L C 2.313 179.173 176.870 -0.017 0.000 1.123 129 L CA 0.305 55.135 54.840 -0.017 0.000 0.856 129 L CB -0.085 41.953 42.059 -0.036 0.000 0.985 129 L HN 0.139 nan 8.230 nan 0.000 0.456 130 K N 0.318 120.705 120.400 -0.022 0.000 2.063 130 K HA 0.014 4.334 4.320 0.000 0.000 0.204 130 K C 1.896 178.488 176.600 -0.014 0.000 1.039 130 K CA 0.947 57.221 56.287 -0.021 0.000 0.957 130 K CB 0.086 32.570 32.500 -0.027 0.000 0.764 130 K HN 0.089 nan 8.250 nan 0.000 0.447 131 N N -0.019 118.675 118.700 -0.011 0.000 2.142 131 N HA -0.057 4.684 4.740 0.000 0.000 0.186 131 N C 0.900 176.407 175.510 -0.005 0.000 1.023 131 N CA 1.391 54.433 53.050 -0.013 0.000 0.852 131 N CB -0.072 38.404 38.487 -0.018 0.000 0.998 131 N HN 0.269 nan 8.380 nan 0.000 0.424 132 G N -0.405 108.401 108.800 0.010 0.000 2.820 132 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 132 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 132 G C -0.961 173.949 174.900 0.017 0.000 1.323 132 G CA -0.173 44.939 45.100 0.020 0.000 1.055 132 G HN 0.151 nan 8.290 nan 0.000 0.520 133 N N -1.542 117.170 118.700 0.021 0.000 2.484 133 N HA 0.242 4.983 4.740 0.000 0.000 0.269 133 N C -0.246 175.276 175.510 0.019 0.000 1.237 133 N CA -0.388 52.671 53.050 0.016 0.000 0.838 133 N CB 1.540 40.032 38.487 0.009 0.000 1.593 133 N HN 0.429 nan 8.380 nan 0.000 0.485 134 Q N -0.595 119.216 119.800 0.018 0.000 2.494 134 Q HA -0.167 4.173 4.340 0.000 0.000 0.266 134 Q C 0.264 176.277 176.000 0.022 0.000 1.053 134 Q CA 1.479 57.292 55.803 0.018 0.000 1.029 134 Q CB -2.516 26.230 28.738 0.012 0.000 1.423 134 Q HN 0.886 nan 8.270 nan 0.000 0.516 135 T N -3.649 110.924 114.554 0.032 0.000 3.081 135 T HA 0.154 4.504 4.350 0.000 0.000 0.250 135 T C 0.509 175.234 174.700 0.042 0.000 1.100 135 T CA 0.243 62.365 62.100 0.037 0.000 1.038 135 T CB 0.100 69.001 68.868 0.056 0.000 0.962 135 T HN 0.330 nan 8.240 nan 0.000 0.516 136 K N 1.901 122.331 120.400 0.049 0.000 4.040 136 K HA -0.105 4.215 4.320 0.000 0.000 0.279 136 K C -2.697 173.962 176.600 0.097 0.000 0.890 136 K CA 0.129 56.455 56.287 0.064 0.000 0.782 136 K CB -1.129 31.395 32.500 0.040 0.000 1.613 136 K HN 0.443 nan 8.250 nan 0.000 0.440 137 P HA 0.094 nan 4.420 nan 0.000 0.280 137 P C -0.436 177.058 177.300 0.324 0.000 1.244 137 P CA 0.083 63.322 63.100 0.231 0.000 0.784 137 P CB 1.020 32.880 31.700 0.267 0.000 0.913 138 K N 1.187 121.735 120.400 0.246 0.000 2.280 138 K HA 0.400 4.720 4.320 0.000 0.000 0.234 138 K C -0.109 176.407 176.600 -0.139 0.000 1.028 138 K CA -0.757 55.595 56.287 0.109 0.000 0.882 138 K CB 1.285 33.809 32.500 0.042 0.000 1.194 138 K HN 0.594 nan 8.250 nan 0.000 0.458 139 H N 1.245 119.937 119.070 -0.630 0.000 2.511 139 H HA 0.192 4.748 4.556 -0.000 0.000 0.328 139 H C -0.876 174.166 175.328 -0.477 0.000 1.044 139 H CA -0.722 54.708 56.048 -1.031 0.000 1.212 139 H CB 1.064 29.887 29.762 -1.565 0.000 1.428 139 H HN 0.386 nan 8.280 nan 0.000 0.483 140 V N 4.600 124.026 119.914 -0.814 0.000 2.421 140 V HA 0.216 4.336 4.120 0.000 0.000 0.271 140 V C -2.519 173.186 176.094 -0.648 0.000 1.031 140 V CA -1.688 60.292 62.300 -0.534 0.000 1.032 140 V CB -0.150 31.480 31.823 -0.322 0.000 1.009 140 V HN 0.615 nan 8.190 nan 0.000 0.477 141 P HA 0.205 nan 4.420 nan 0.000 0.265 141 P C 1.084 178.308 177.300 -0.127 0.000 1.187 141 P CA 1.698 64.726 63.100 -0.121 0.000 0.766 141 P CB 0.605 32.273 31.700 -0.053 0.000 0.820 142 G N 1.085 109.865 108.800 -0.034 0.000 2.225 142 G HA2 -0.191 3.769 3.960 0.000 0.000 0.267 142 G HA3 -0.191 3.769 3.960 0.000 0.000 0.267 142 G C -0.091 174.744 174.900 -0.108 0.000 1.024 142 G CA 0.315 45.402 45.100 -0.021 0.000 0.784 142 G HN 0.670 nan 8.290 nan 0.000 0.507 143 T N -0.536 113.884 114.554 -0.224 0.000 2.982 143 T HA 0.565 4.915 4.350 0.000 0.000 0.321 143 T C -1.844 172.700 174.700 -0.261 0.000 1.229 143 T CA -0.401 61.411 62.100 -0.480 0.000 1.044 143 T CB 3.025 71.498 68.868 -0.659 0.000 1.184 143 T HN -0.100 nan 8.240 nan 0.000 0.477 144 P HA 0.046 nan 4.420 nan 0.000 0.237 144 P C -0.241 177.026 177.300 -0.055 0.000 1.178 144 P CA 0.408 63.445 63.100 -0.106 0.000 0.766 144 P CB 0.066 31.631 31.700 -0.225 0.000 0.876 145 Y N -0.976 119.287 120.300 -0.062 0.000 2.326 145 Y HA 0.347 4.897 4.550 -0.000 0.000 0.324 145 Y C 0.507 176.472 175.900 0.108 0.000 1.291 145 Y CA -0.355 57.831 58.100 0.142 0.000 1.348 145 Y CB 0.577 39.156 38.460 0.197 0.000 1.294 145 Y HN -0.142 nan 8.280 nan 0.000 0.525 146 W N 0.855 122.347 121.300 0.319 0.000 2.936 146 W HA 0.659 5.319 4.660 0.000 0.000 0.338 146 W C -1.340 175.263 176.519 0.140 0.000 1.121 146 W CA -0.814 56.648 57.345 0.194 0.000 1.209 146 W CB 1.615 31.182 29.460 0.177 0.000 1.420 146 W HN 0.226 nan 8.180 nan 0.000 0.516 147 V N 4.993 125.038 119.914 0.218 0.000 2.876 147 V HA 0.614 4.734 4.120 0.000 0.000 0.312 147 V C -0.559 175.562 176.094 0.045 0.000 1.085 147 V CA -1.282 60.985 62.300 -0.055 0.000 0.945 147 V CB 1.693 33.421 31.823 -0.158 0.000 1.017 147 V HN 0.411 nan 8.190 nan 0.000 0.428 148 I N 3.257 123.808 120.570 -0.032 0.000 2.519 148 I HA 0.554 4.724 4.170 0.000 0.000 0.287 148 I C 0.616 176.711 176.117 -0.037 0.000 1.047 148 I CA 0.723 62.033 61.300 0.017 0.000 1.381 148 I CB 1.323 39.353 38.000 0.051 0.000 1.417 148 I HN 0.507 nan 8.210 nan 0.000 0.540 149 T N 2.111 116.655 114.554 -0.017 0.000 2.978 149 T HA 0.118 4.468 4.350 0.000 0.000 0.248 149 T C 0.931 175.570 174.700 -0.101 0.000 1.018 149 T CA 0.220 62.284 62.100 -0.060 0.000 1.026 149 T CB -0.279 68.593 68.868 0.006 0.000 1.032 149 T HN 0.781 nan 8.240 nan 0.000 0.485 150 N N 3.375 122.041 118.700 -0.057 0.000 2.814 150 N HA 0.004 4.744 4.740 0.000 0.000 0.304 150 N C -0.781 174.680 175.510 -0.081 0.000 1.211 150 N CA 0.239 53.258 53.050 -0.052 0.000 1.158 150 N CB 0.001 38.480 38.487 -0.015 0.000 1.458 150 N HN 0.369 nan 8.380 nan 0.000 0.519 151 T N -0.656 113.820 114.554 -0.131 0.000 2.982 151 T HA 0.201 4.551 4.350 0.000 0.000 0.321 151 T C -0.281 174.322 174.700 -0.163 0.000 1.229 151 T CA -1.179 60.826 62.100 -0.158 0.000 1.044 151 T CB 0.933 69.649 68.868 -0.255 0.000 1.184 151 T HN 0.447 nan 8.240 nan 0.000 0.477 152 N N 1.277 119.903 118.700 -0.124 0.000 2.260 152 N HA 0.171 4.911 4.740 0.000 0.000 0.230 152 N C 1.180 176.605 175.510 -0.143 0.000 1.323 152 N CA 0.214 53.199 53.050 -0.108 0.000 0.897 152 N CB -0.246 38.198 38.487 -0.071 0.000 1.146 152 N HN 0.580 nan 8.380 nan 0.000 0.460 153 T N -1.147 113.341 114.554 -0.109 0.000 2.777 153 T HA -0.019 4.331 4.350 0.000 0.000 0.266 153 T C 1.851 176.495 174.700 -0.094 0.000 1.040 153 T CA 1.385 63.419 62.100 -0.110 0.000 1.141 153 T CB -1.045 67.784 68.868 -0.065 0.000 0.868 153 T HN 0.725 nan 8.240 nan 0.000 0.444 154 G N 1.676 110.436 108.800 -0.066 0.000 2.446 154 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 154 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 154 G C 1.562 176.429 174.900 -0.054 0.000 1.168 154 G CA 1.122 46.196 45.100 -0.043 0.000 0.771 154 G HN 0.495 nan 8.290 nan 0.000 0.551 155 R N 0.558 121.006 120.500 -0.086 0.000 2.096 155 R HA -0.005 4.335 4.340 0.000 0.000 0.235 155 R C 2.428 178.637 176.300 -0.151 0.000 1.127 155 R CA 1.628 57.665 56.100 -0.105 0.000 0.968 155 R CB -0.303 29.919 30.300 -0.130 0.000 0.861 155 R HN 0.286 nan 8.270 nan 0.000 0.440 156 K N -0.204 120.045 120.400 -0.252 0.000 2.152 156 K HA -0.151 4.169 4.320 0.000 0.000 0.206 156 K C 2.091 178.685 176.600 -0.011 0.000 1.048 156 K CA 1.664 57.714 56.287 -0.394 0.000 0.933 156 K CB -0.089 32.007 32.500 -0.674 0.000 0.721 156 K HN 0.307 nan 8.250 nan 0.000 0.447 157 C N -0.152 119.149 119.300 0.002 0.000 2.476 157 C HA -0.036 4.424 4.460 0.000 0.000 0.278 157 C C 2.713 177.752 174.990 0.080 0.000 1.274 157 C CA 0.640 59.699 59.018 0.068 0.000 1.713 157 C CB -0.655 27.106 27.740 0.034 0.000 2.039 157 C HN 0.436 nan 8.230 nan 0.000 0.484 158 S N 0.999 116.728 115.700 0.047 0.000 2.387 158 S HA -0.255 4.215 4.470 0.000 0.000 0.230 158 S C 1.791 176.461 174.600 0.116 0.000 1.035 158 S CA 1.804 60.041 58.200 0.062 0.000 1.014 158 S CB -0.413 62.806 63.200 0.032 0.000 0.836 158 S HN 0.577 nan 8.310 nan 0.000 0.466 159 M N 0.347 120.031 119.600 0.141 0.000 2.132 159 M HA -0.056 4.424 4.480 0.000 0.000 0.263 159 M C 1.727 178.171 176.300 0.241 0.000 1.065 159 M CA 1.149 56.593 55.300 0.240 0.000 1.122 159 M CB -0.328 32.464 32.600 0.320 0.000 1.365 159 M HN 0.242 nan 8.290 nan 0.000 0.411 160 I N 0.082 120.791 120.570 0.232 0.000 2.252 160 I HA -0.229 3.941 4.170 0.000 0.000 0.245 160 I C 2.185 178.339 176.117 0.061 0.000 1.102 160 I CA 1.489 62.864 61.300 0.125 0.000 1.385 160 I CB -1.339 36.737 38.000 0.127 0.000 1.064 160 I HN 0.390 nan 8.210 nan 0.000 0.414 161 E N 0.214 120.464 120.200 0.084 0.000 2.033 161 E HA -0.337 4.013 4.350 0.000 0.000 0.199 161 E C 2.302 178.952 176.600 0.083 0.000 1.011 161 E CA 1.973 58.413 56.400 0.067 0.000 0.815 161 E CB -0.160 29.586 29.700 0.077 0.000 0.755 161 E HN 0.496 nan 8.360 nan 0.000 0.451 162 H N 0.493 119.573 119.070 0.017 0.000 2.251 162 H HA -0.149 4.407 4.556 0.000 0.000 0.294 162 H C 2.027 177.338 175.328 -0.027 0.000 1.078 162 H CA 2.452 58.499 56.048 -0.001 0.000 1.246 162 H CB -0.495 29.268 29.762 0.002 0.000 1.358 162 H HN 0.194 nan 8.280 nan 0.000 0.488 163 I N -0.215 120.239 120.570 -0.194 0.000 2.194 163 I HA -0.343 3.827 4.170 0.000 0.000 0.246 163 I C 2.552 178.586 176.117 -0.138 0.000 1.093 163 I CA 1.747 62.867 61.300 -0.300 0.000 1.355 163 I CB -0.364 37.477 38.000 -0.264 0.000 1.046 163 I HN 0.398 nan 8.210 nan 0.000 0.413 164 M N -0.386 119.186 119.600 -0.047 0.000 2.193 164 M HA -0.193 4.287 4.480 0.000 0.000 0.265 164 M C 2.439 178.842 176.300 0.172 0.000 1.071 164 M CA 1.454 56.800 55.300 0.076 0.000 1.140 164 M CB -0.422 32.101 32.600 -0.128 0.000 1.369 164 M HN 0.272 nan 8.290 nan 0.000 0.423 165 Q N -0.223 119.603 119.800 0.044 0.000 2.124 165 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 165 Q C 2.024 178.016 176.000 -0.013 0.000 0.977 165 Q CA 1.992 57.817 55.803 0.037 0.000 0.850 165 Q CB -0.050 28.706 28.738 0.030 0.000 0.901 165 Q HN 0.385 nan 8.270 nan 0.000 0.429 166 S N -0.593 115.037 115.700 -0.116 0.000 2.428 166 S HA 0.002 4.472 4.470 0.000 0.000 0.230 166 S C 1.533 176.078 174.600 -0.092 0.000 1.014 166 S CA 0.552 58.658 58.200 -0.158 0.000 0.957 166 S CB -0.011 62.978 63.200 -0.353 0.000 0.784 166 S HN 0.454 nan 8.310 nan 0.000 0.499 167 M N 0.985 120.571 119.600 -0.023 0.000 2.530 167 M HA 0.246 4.726 4.480 0.000 0.000 0.231 167 M C -0.206 175.978 176.300 -0.194 0.000 1.180 167 M CA 0.167 55.439 55.300 -0.046 0.000 0.985 167 M CB -0.049 32.609 32.600 0.096 0.000 1.623 167 M HN 0.275 nan 8.290 nan 0.000 0.475 168 Q N -0.837 118.897 119.800 -0.111 0.000 2.478 168 Q HA -0.179 4.161 4.340 0.000 0.000 0.286 168 Q C -1.017 174.852 176.000 -0.219 0.000 1.299 168 Q CA 0.413 56.129 55.803 -0.146 0.000 0.826 168 Q CB -2.228 26.405 28.738 -0.175 0.000 1.199 168 Q HN 0.382 nan 8.270 nan 0.000 0.451 169 F N 1.659 121.585 119.950 -0.039 0.000 2.394 169 F HA 0.364 4.891 4.527 0.000 0.000 0.340 169 F C -1.309 174.476 175.800 -0.024 0.000 1.105 169 F CA -2.199 55.782 58.000 -0.031 0.000 1.124 169 F CB 0.569 39.549 39.000 -0.033 0.000 1.145 169 F HN -0.059 nan 8.300 nan 0.000 0.505 170 P HA -0.014 nan 4.420 nan 0.000 0.265 170 P C 0.055 177.409 177.300 0.090 0.000 1.187 170 P CA 0.162 63.319 63.100 0.095 0.000 0.766 170 P CB 0.773 32.520 31.700 0.079 0.000 0.820 171 A N 3.978 126.831 122.820 0.056 0.000 1.873 171 A HA -0.246 4.074 4.320 0.000 0.000 0.218 171 A C 2.095 179.699 177.584 0.033 0.000 1.193 171 A CA 1.749 53.812 52.037 0.043 0.000 0.629 171 A CB -1.147 17.872 19.000 0.030 0.000 0.826 171 A HN 0.652 nan 8.150 nan 0.000 0.447 172 E N -0.930 119.287 120.200 0.029 0.000 2.049 172 E HA -0.245 4.105 4.350 0.000 0.000 0.198 172 E C 1.994 178.602 176.600 0.012 0.000 1.007 172 E CA 1.465 57.877 56.400 0.019 0.000 0.809 172 E CB -0.360 29.350 29.700 0.017 0.000 0.749 172 E HN 0.503 nan 8.360 nan 0.000 0.450 173 L N 1.422 122.657 121.223 0.020 0.000 2.042 173 L HA -0.191 4.149 4.340 0.000 0.000 0.210 173 L C 2.114 178.959 176.870 -0.042 0.000 1.076 173 L CA 1.518 56.356 54.840 -0.003 0.000 0.749 173 L CB -0.425 41.650 42.059 0.027 0.000 0.893 173 L HN 0.139 nan 8.230 nan 0.000 0.432 174 I N -0.569 119.984 120.570 -0.028 0.000 2.151 174 I HA -0.288 3.882 4.170 0.000 0.000 0.243 174 I C 2.487 178.587 176.117 -0.029 0.000 1.080 174 I CA 1.327 62.597 61.300 -0.051 0.000 1.339 174 I CB -0.520 37.475 38.000 -0.008 0.000 1.039 174 I HN 0.329 nan 8.210 nan 0.000 0.409 175 E N 1.087 121.282 120.200 -0.007 0.000 2.085 175 E HA -0.212 4.138 4.350 0.000 0.000 0.194 175 E C 2.129 178.728 176.600 -0.002 0.000 0.994 175 E CA 1.251 57.651 56.400 0.001 0.000 0.801 175 E CB -0.169 29.535 29.700 0.007 0.000 0.743 175 E HN 0.489 nan 8.360 nan 0.000 0.453 176 K N 0.264 120.658 120.400 -0.010 0.000 2.002 176 K HA -0.094 4.226 4.320 0.000 0.000 0.209 176 K C 2.286 178.878 176.600 -0.013 0.000 1.048 176 K CA 1.204 57.485 56.287 -0.010 0.000 0.930 176 K CB -0.266 32.224 32.500 -0.018 0.000 0.714 176 K HN -0.056 nan 8.250 nan 0.000 0.438 177 V N 1.297 121.184 119.914 -0.045 0.000 2.282 177 V HA -0.351 3.769 4.120 0.000 0.000 0.249 177 V C 2.394 178.493 176.094 0.008 0.000 1.057 177 V CA 1.756 64.022 62.300 -0.056 0.000 1.032 177 V CB -0.483 31.262 31.823 -0.130 0.000 0.645 177 V HN 0.467 nan 8.190 nan 0.000 0.447 178 C N 0.597 119.902 119.300 0.008 0.000 2.432 178 C HA 0.010 4.470 4.460 0.000 0.000 0.282 178 C C 2.784 177.800 174.990 0.044 0.000 1.388 178 C CA 0.492 59.532 59.018 0.037 0.000 1.777 178 C CB -1.710 26.047 27.740 0.028 0.000 1.882 178 C HN 0.711 nan 8.230 nan 0.000 0.520 179 G N 0.741 109.562 108.800 0.034 0.000 2.448 179 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 179 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 179 G C 1.701 176.632 174.900 0.052 0.000 1.135 179 G CA 1.633 46.754 45.100 0.035 0.000 0.784 179 G HN 0.606 nan 8.290 nan 0.000 0.543 180 T N -1.146 113.458 114.554 0.083 0.000 3.067 180 T HA 0.313 4.663 4.350 0.000 0.000 0.257 180 T C 1.447 176.224 174.700 0.129 0.000 1.105 180 T CA -0.369 61.808 62.100 0.128 0.000 1.104 180 T CB -0.019 68.987 68.868 0.230 0.000 0.925 180 T HN 0.166 nan 8.240 nan 0.000 0.498 181 I N 0.000 120.646 120.570 0.127 0.000 2.984 181 I HA 0.000 4.170 4.170 0.000 0.000 0.288 181 I CA 0.000 61.365 61.300 0.109 0.000 1.566 181 I CB 0.000 38.076 38.000 0.127 0.000 1.214 181 I HN 0.000 nan 8.210 nan 0.000 0.494