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 3c0v_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVKEFNTQTE LSVRLEALWA VLSKDFITVV PKVLPHIVKD VQLIEGDGGV DATA SEQUENCE GTILIFNFLP EVSPSYQREE ITEFDESSHE IGLQVIEGGY LSQGLSYYKT DATA SEQUENCE TFKLSEIEED KTLVNVKISY DHDSDIEEKV TPTKTSQSTL MYLRRLERYL DATA SEQUENCE SN 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 0.000 176.213 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 V N 1.988 121.793 119.914 -0.182 0.000 2.485 2 V HA 0.148 4.269 4.120 0.000 0.000 0.287 2 V C 0.521 176.456 176.094 -0.265 0.000 1.022 2 V CA 0.422 62.578 62.300 -0.241 0.000 1.067 2 V CB 0.457 32.124 31.823 -0.261 0.000 0.967 2 V HN 0.290 nan 8.190 nan 0.000 0.479 3 K N 3.750 123.869 120.400 -0.467 0.000 2.238 3 K HA 0.665 4.985 4.320 0.000 0.000 0.239 3 K C -0.555 175.871 176.600 -0.290 0.000 0.987 3 K CA -0.787 55.245 56.287 -0.425 0.000 0.857 3 K CB 1.942 34.093 32.500 -0.582 0.000 1.154 3 K HN 0.654 nan 8.250 nan 0.000 0.439 4 E N 0.990 121.171 120.200 -0.032 0.000 2.222 4 E HA 0.295 4.645 4.350 0.000 0.000 0.267 4 E C -1.661 175.102 176.600 0.272 0.000 0.884 4 E CA -0.678 55.790 56.400 0.113 0.000 0.764 4 E CB 1.679 31.400 29.700 0.034 0.000 1.169 4 E HN 0.294 nan 8.360 nan 0.000 0.413 5 F N 3.137 123.184 119.950 0.161 0.000 2.467 5 F HA 0.421 4.948 4.527 0.000 0.000 0.336 5 F C -0.726 175.080 175.800 0.010 0.000 1.123 5 F CA -0.568 57.485 58.000 0.088 0.000 0.964 5 F CB 1.020 40.043 39.000 0.038 0.000 1.136 5 F HN 0.279 nan 8.300 nan 0.000 0.447 6 N N 4.097 122.549 118.700 -0.413 0.000 2.296 6 N HA 0.388 5.128 4.740 0.000 0.000 0.294 6 N C -1.017 174.306 175.510 -0.310 0.000 1.033 6 N CA -0.285 52.628 53.050 -0.228 0.000 0.839 6 N CB 2.329 40.721 38.487 -0.159 0.000 1.395 6 N HN 0.684 nan 8.380 nan 0.000 0.479 7 T N 0.114 114.617 114.554 -0.085 0.000 2.647 7 T HA 0.468 4.818 4.350 0.000 0.000 0.295 7 T C -1.885 172.824 174.700 0.015 0.000 1.126 7 T CA -0.353 61.730 62.100 -0.029 0.000 1.040 7 T CB 1.488 70.420 68.868 0.106 0.000 1.472 7 T HN 0.570 nan 8.240 nan 0.000 0.500 8 Q N 0.232 120.053 119.800 0.036 0.000 2.756 8 Q HA 0.583 4.923 4.340 0.000 0.000 0.295 8 Q C -1.656 174.377 176.000 0.054 0.000 0.903 8 Q CA -0.738 55.092 55.803 0.045 0.000 0.768 8 Q CB 1.294 30.047 28.738 0.025 0.000 1.472 8 Q HN 0.701 nan 8.270 nan 0.000 0.416 9 T N -0.527 114.063 114.554 0.059 0.000 2.889 9 T HA 0.468 4.818 4.350 0.000 0.000 0.315 9 T C -1.707 173.018 174.700 0.043 0.000 1.291 9 T CA -0.382 61.748 62.100 0.051 0.000 1.028 9 T CB 1.688 70.591 68.868 0.059 0.000 1.235 9 T HN 0.524 nan 8.240 nan 0.000 0.491 10 E N 2.490 122.708 120.200 0.031 0.000 2.171 10 E HA 0.573 4.924 4.350 0.000 0.000 0.271 10 E C -0.820 175.792 176.600 0.021 0.000 0.916 10 E CA -0.671 55.743 56.400 0.024 0.000 0.774 10 E CB 1.829 31.539 29.700 0.017 0.000 1.128 10 E HN 0.407 nan 8.360 nan 0.000 0.403 11 L N 1.638 122.872 121.223 0.018 0.000 2.346 11 L HA 0.332 4.672 4.340 0.000 0.000 0.276 11 L C 0.240 177.116 176.870 0.010 0.000 1.006 11 L CA -0.802 54.047 54.840 0.014 0.000 0.817 11 L CB 1.929 43.995 42.059 0.011 0.000 1.272 11 L HN 0.466 nan 8.230 nan 0.000 0.421 12 S N 2.295 118.001 115.700 0.010 0.000 3.456 12 S HA 0.240 4.711 4.470 0.000 0.000 0.229 12 S C -0.050 174.555 174.600 0.008 0.000 1.416 12 S CA -0.446 57.758 58.200 0.008 0.000 1.197 12 S CB -0.713 62.492 63.200 0.008 0.000 1.201 12 S HN 0.411 nan 8.310 nan 0.000 0.479 13 V N -1.394 118.525 119.914 0.007 0.000 2.962 13 V HA 0.620 4.741 4.120 0.000 0.000 0.313 13 V C -0.357 175.739 176.094 0.004 0.000 1.099 13 V CA -1.746 60.559 62.300 0.009 0.000 0.971 13 V CB 1.476 33.308 31.823 0.015 0.000 1.028 13 V HN 0.250 nan 8.190 nan 0.000 0.430 14 R N 1.190 121.694 120.500 0.005 0.000 2.594 14 R HA 0.369 4.709 4.340 0.000 0.000 0.272 14 R C 1.118 177.415 176.300 -0.005 0.000 1.074 14 R CA -0.090 56.009 56.100 -0.002 0.000 1.105 14 R CB 0.831 31.133 30.300 0.004 0.000 1.008 14 R HN 0.867 nan 8.270 nan 0.000 0.472 15 L N 2.016 123.217 121.223 -0.037 0.000 2.042 15 L HA -0.223 4.117 4.340 0.000 0.000 0.210 15 L C 1.752 178.606 176.870 -0.026 0.000 1.076 15 L CA 1.796 56.589 54.840 -0.079 0.000 0.749 15 L CB -0.069 41.871 42.059 -0.197 0.000 0.893 15 L HN 0.607 nan 8.230 nan 0.000 0.432 16 E N 0.058 120.256 120.200 -0.002 0.000 2.106 16 E HA -0.185 4.166 4.350 0.000 0.000 0.192 16 E C 2.194 178.871 176.600 0.128 0.000 0.984 16 E CA 1.229 57.681 56.400 0.087 0.000 0.806 16 E CB -0.340 29.407 29.700 0.079 0.000 0.750 16 E HN 0.688 nan 8.360 nan 0.000 0.458 17 A N 1.021 123.887 122.820 0.078 0.000 1.930 17 A HA -0.119 4.202 4.320 0.000 0.000 0.217 17 A C 2.206 179.837 177.584 0.078 0.000 1.175 17 A CA 0.957 53.037 52.037 0.071 0.000 0.627 17 A CB -0.416 18.613 19.000 0.048 0.000 0.815 17 A HN 0.220 nan 8.150 nan 0.000 0.443 18 L N -1.083 120.188 121.223 0.080 0.000 2.044 18 L HA -0.055 4.286 4.340 0.000 0.000 0.205 18 L C 2.240 179.182 176.870 0.120 0.000 1.075 18 L CA 1.803 56.685 54.840 0.070 0.000 0.747 18 L CB -0.751 41.340 42.059 0.054 0.000 0.903 18 L HN 0.685 nan 8.230 nan 0.000 0.435 19 W N 0.366 121.644 121.300 -0.037 0.000 2.338 19 W HA -0.285 4.376 4.660 0.000 0.000 0.304 19 W C 2.123 178.674 176.519 0.052 0.000 1.212 19 W CA 1.751 59.095 57.345 -0.003 0.000 1.264 19 W CB -0.090 29.367 29.460 -0.004 0.000 1.142 19 W HN 0.363 nan 8.180 nan 0.000 0.512 20 A N 0.257 123.091 122.820 0.023 0.000 1.883 20 A HA -0.233 4.087 4.320 0.000 0.000 0.217 20 A C 2.065 179.586 177.584 -0.106 0.000 1.186 20 A CA 2.237 54.229 52.037 -0.074 0.000 0.624 20 A CB -1.373 17.646 19.000 0.032 0.000 0.822 20 A HN 0.219 nan 8.150 nan 0.000 0.444 21 V N -0.787 119.106 119.914 -0.035 0.000 2.379 21 V HA -0.131 3.990 4.120 0.000 0.000 0.245 21 V C 2.369 178.474 176.094 0.019 0.000 1.044 21 V CA 2.075 64.373 62.300 -0.003 0.000 1.036 21 V CB -0.239 31.604 31.823 0.034 0.000 0.664 21 V HN 0.529 nan 8.190 nan 0.000 0.453 22 L N 0.723 121.911 121.223 -0.059 0.000 2.056 22 L HA -0.091 4.249 4.340 0.000 0.000 0.207 22 L C 2.600 179.418 176.870 -0.088 0.000 1.078 22 L CA 2.638 57.420 54.840 -0.097 0.000 0.749 22 L CB -0.428 41.524 42.059 -0.178 0.000 0.901 22 L HN 0.581 nan 8.230 nan 0.000 0.433 23 S N -2.832 112.656 115.700 -0.353 0.000 2.503 23 S HA 0.090 4.560 4.470 0.000 0.000 0.217 23 S C 1.603 176.276 174.600 0.122 0.000 0.999 23 S CA 0.298 58.264 58.200 -0.389 0.000 0.914 23 S CB 0.152 62.394 63.200 -1.596 0.000 0.782 23 S HN 0.497 nan 8.310 nan 0.000 0.520 24 K N -0.125 120.274 120.400 -0.003 0.000 2.665 24 K HA 0.235 4.555 4.320 0.000 0.000 0.197 24 K C -0.057 176.278 176.600 -0.443 0.000 1.463 24 K CA 0.444 56.633 56.287 -0.164 0.000 1.107 24 K CB 0.344 32.772 32.500 -0.120 0.000 1.584 24 K HN 0.049 nan 8.250 nan 0.000 0.558 25 D N 1.093 121.323 120.400 -0.284 0.000 2.342 25 D HA 0.044 4.684 4.640 0.000 0.000 0.221 25 D C 0.935 177.080 176.300 -0.258 0.000 1.101 25 D CA 0.040 53.881 54.000 -0.265 0.000 0.837 25 D CB 0.054 40.795 40.800 -0.099 0.000 0.938 25 D HN 0.184 nan 8.370 nan 0.000 0.508 26 F N -0.566 119.367 119.950 -0.028 0.000 2.502 26 F HA 0.131 4.659 4.527 0.000 0.000 0.298 26 F C 1.755 177.543 175.800 -0.020 0.000 1.111 26 F CA 0.062 58.063 58.000 0.002 0.000 1.445 26 F CB -0.901 38.134 39.000 0.058 0.000 1.081 26 F HN -0.107 nan 8.300 nan 0.000 0.558 27 I N 0.838 121.264 120.570 -0.241 0.000 2.163 27 I HA -0.266 3.904 4.170 0.000 0.000 0.243 27 I C 2.262 178.355 176.117 -0.040 0.000 1.085 27 I CA 1.959 63.218 61.300 -0.068 0.000 1.347 27 I CB -0.832 37.053 38.000 -0.191 0.000 1.044 27 I HN 0.212 nan 8.210 nan 0.000 0.408 28 T N -0.152 114.361 114.554 -0.069 0.000 2.942 28 T HA -0.025 4.325 4.350 0.000 0.000 0.265 28 T C 1.924 176.607 174.700 -0.029 0.000 1.062 28 T CA 0.842 62.919 62.100 -0.038 0.000 1.139 28 T CB 0.012 68.862 68.868 -0.031 0.000 0.883 28 T HN 0.090 nan 8.240 nan 0.000 0.468 29 V N 1.115 121.001 119.914 -0.046 0.000 2.488 29 V HA -0.064 4.056 4.120 0.000 0.000 0.246 29 V C 2.634 178.669 176.094 -0.098 0.000 1.046 29 V CA 0.845 63.044 62.300 -0.169 0.000 1.053 29 V CB -0.574 31.103 31.823 -0.243 0.000 0.679 29 V HN 0.271 nan 8.190 nan 0.000 0.458 30 V N 0.708 120.660 119.914 0.063 0.000 2.282 30 V HA -0.183 3.937 4.120 0.000 0.000 0.249 30 V C 0.100 176.235 176.094 0.068 0.000 1.057 30 V CA 2.685 65.058 62.300 0.122 0.000 1.032 30 V CB -1.813 30.126 31.823 0.193 0.000 0.645 30 V HN 0.515 nan 8.190 nan 0.000 0.447 31 P HA -0.121 nan 4.420 nan 0.000 0.220 31 P C 1.560 178.867 177.300 0.011 0.000 1.148 31 P CA 1.213 64.333 63.100 0.034 0.000 0.803 31 P CB -0.061 31.650 31.700 0.018 0.000 0.782 32 K N -0.397 119.997 120.400 -0.010 0.000 2.155 32 K HA -0.011 4.309 4.320 0.000 0.000 0.203 32 K C 1.860 178.469 176.600 0.014 0.000 1.052 32 K CA 1.407 57.698 56.287 0.007 0.000 0.948 32 K CB -0.742 31.770 32.500 0.020 0.000 0.728 32 K HN 0.203 nan 8.250 nan 0.000 0.448 33 V N -1.852 118.045 119.914 -0.029 0.000 3.174 33 V HA 0.137 4.257 4.120 0.000 0.000 0.254 33 V C 1.177 177.330 176.094 0.098 0.000 1.120 33 V CA 0.524 62.848 62.300 0.041 0.000 1.114 33 V CB -0.271 31.557 31.823 0.008 0.000 0.756 33 V HN 0.026 nan 8.190 nan 0.000 0.467 34 L N 1.978 123.252 121.223 0.084 0.000 2.935 34 L HA 0.404 4.744 4.340 0.000 0.000 0.243 34 L C -1.518 175.375 176.870 0.038 0.000 1.313 34 L CA -1.135 53.755 54.840 0.084 0.000 0.969 34 L CB 1.028 43.136 42.059 0.082 0.000 1.320 34 L HN 0.143 nan 8.230 nan 0.000 0.511 35 P HA -0.146 nan 4.420 nan 0.000 0.226 35 P C 0.900 178.050 177.300 -0.250 0.000 1.153 35 P CA 1.272 64.278 63.100 -0.157 0.000 0.777 35 P CB 0.148 31.699 31.700 -0.248 0.000 0.794 36 H N -1.598 117.499 119.070 0.046 0.000 2.551 36 H HA 0.291 4.847 4.556 0.000 0.000 0.271 36 H C 1.742 177.087 175.328 0.028 0.000 0.984 36 H CA 0.333 56.401 56.048 0.033 0.000 1.164 36 H CB 0.549 30.324 29.762 0.021 0.000 1.437 36 H HN 0.244 nan 8.280 nan 0.000 0.550 37 I N -0.512 120.126 120.570 0.115 0.000 3.518 37 I HA 0.031 4.201 4.170 0.000 0.000 0.260 37 I C 0.286 176.532 176.117 0.215 0.000 1.148 37 I CA 0.286 61.639 61.300 0.089 0.000 1.440 37 I CB 0.816 38.825 38.000 0.015 0.000 1.485 37 I HN -0.202 nan 8.210 nan 0.000 0.456 38 V N 2.567 122.601 119.914 0.200 0.000 2.370 38 V HA 0.175 4.295 4.120 0.000 0.000 0.279 38 V C 0.969 177.138 176.094 0.126 0.000 1.029 38 V CA -0.387 62.060 62.300 0.245 0.000 0.870 38 V CB 1.484 33.446 31.823 0.231 0.000 0.984 38 V HN 0.208 nan 8.190 nan 0.000 0.451 39 K N 3.028 123.488 120.400 0.100 0.000 2.007 39 K HA -0.017 4.303 4.320 0.000 0.000 0.206 39 K C 0.192 176.797 176.600 0.008 0.000 1.047 39 K CA 1.764 58.076 56.287 0.042 0.000 0.937 39 K CB 0.337 32.854 32.500 0.029 0.000 0.718 39 K HN 1.019 nan 8.250 nan 0.000 0.438 40 D N -2.328 118.060 120.400 -0.019 0.000 2.671 40 D HA 0.286 4.926 4.640 0.000 0.000 0.273 40 D C -1.489 174.737 176.300 -0.123 0.000 1.264 40 D CA -0.904 53.062 54.000 -0.056 0.000 0.788 40 D CB 1.822 42.582 40.800 -0.066 0.000 1.324 40 D HN -0.148 nan 8.370 nan 0.000 0.424 41 V N 0.181 119.990 119.914 -0.174 0.000 2.588 41 V HA 0.489 4.609 4.120 0.000 0.000 0.304 41 V C -0.839 175.099 176.094 -0.259 0.000 1.042 41 V CA -0.696 61.391 62.300 -0.356 0.000 0.877 41 V CB 1.508 33.076 31.823 -0.426 0.000 0.996 41 V HN 0.519 nan 8.190 nan 0.000 0.425 42 Q N 3.772 123.404 119.800 -0.280 0.000 2.333 42 Q HA 0.551 4.891 4.340 0.000 0.000 0.268 42 Q C -0.950 174.954 176.000 -0.160 0.000 1.007 42 Q CA -0.654 55.041 55.803 -0.181 0.000 0.810 42 Q CB 3.134 31.778 28.738 -0.156 0.000 1.264 42 Q HN 0.703 nan 8.270 nan 0.000 0.452 43 L N 3.846 125.003 121.223 -0.110 0.000 2.281 43 L HA 0.141 4.481 4.340 0.000 0.000 0.285 43 L C 0.159 176.992 176.870 -0.061 0.000 1.074 43 L CA -0.093 54.706 54.840 -0.069 0.000 0.817 43 L CB 0.366 42.394 42.059 -0.052 0.000 1.168 43 L HN 0.704 nan 8.230 nan 0.000 0.434 44 I N 2.759 123.300 120.570 -0.047 0.000 3.172 44 I HA 0.296 4.466 4.170 0.000 0.000 0.278 44 I C 0.575 176.675 176.117 -0.029 0.000 1.174 44 I CA 0.705 61.979 61.300 -0.043 0.000 1.445 44 I CB -0.365 37.611 38.000 -0.041 0.000 1.175 44 I HN 0.570 nan 8.210 nan 0.000 0.447 45 E N -0.100 120.090 120.200 -0.017 0.000 2.412 45 E HA 0.541 4.891 4.350 0.000 0.000 0.279 45 E C -0.386 176.210 176.600 -0.007 0.000 0.984 45 E CA -0.124 56.269 56.400 -0.011 0.000 0.788 45 E CB 2.734 32.433 29.700 -0.002 0.000 1.277 45 E HN 0.147 nan 8.360 nan 0.000 0.455 46 G N 1.735 110.527 108.800 -0.012 0.000 2.712 46 G HA2 -0.160 3.800 3.960 0.000 0.000 0.683 46 G HA3 -0.160 3.800 3.960 0.000 0.000 0.683 46 G C -0.337 174.545 174.900 -0.031 0.000 1.320 46 G CA 0.028 45.119 45.100 -0.016 0.000 0.847 46 G HN 0.675 nan 8.290 nan 0.000 0.553 47 D N -1.090 119.281 120.400 -0.048 0.000 2.462 47 D HA 0.475 5.115 4.640 0.000 0.000 0.221 47 D C 1.582 177.823 176.300 -0.100 0.000 1.173 47 D CA 0.961 54.921 54.000 -0.067 0.000 0.831 47 D CB 0.120 40.880 40.800 -0.065 0.000 1.001 47 D HN 2.201 nan 8.370 nan 0.000 0.499 48 G N -1.393 107.350 108.800 -0.095 0.000 2.201 48 G HA2 -0.091 3.869 3.960 0.000 0.000 0.212 48 G HA3 -0.091 3.869 3.960 0.000 0.000 0.212 48 G C 0.622 175.338 174.900 -0.307 0.000 0.994 48 G CA -0.111 44.914 45.100 -0.126 0.000 0.644 48 G HN 0.800 nan 8.290 nan 0.000 0.508 49 G N -0.708 107.888 108.800 -0.340 0.000 2.857 49 G HA2 0.635 4.595 3.960 0.000 0.000 0.217 49 G HA3 0.635 4.595 3.960 0.000 0.000 0.217 49 G C 0.297 175.112 174.900 -0.142 0.000 1.357 49 G CA 0.037 44.822 45.100 -0.526 0.000 1.033 49 G HN 0.912 nan 8.290 nan 0.000 0.571 50 V N 0.824 120.722 119.914 -0.027 0.000 2.681 50 V HA 0.318 4.438 4.120 0.000 0.000 0.306 50 V C 1.665 177.782 176.094 0.038 0.000 1.077 50 V CA 2.350 64.694 62.300 0.074 0.000 1.224 50 V CB 0.398 32.278 31.823 0.095 0.000 0.879 50 V HN 1.961 nan 8.190 nan 0.000 0.494 51 G N 3.550 112.385 108.800 0.059 0.000 2.176 51 G HA2 -0.223 3.738 3.960 0.000 0.000 0.232 51 G HA3 -0.223 3.738 3.960 0.000 0.000 0.232 51 G C 0.292 175.214 174.900 0.038 0.000 0.986 51 G CA 0.048 45.174 45.100 0.043 0.000 0.643 51 G HN 0.783 nan 8.290 nan 0.000 0.522 52 T N 1.434 116.015 114.554 0.045 0.000 2.870 52 T HA 0.534 4.884 4.350 0.000 0.000 0.300 52 T C 0.515 175.254 174.700 0.065 0.000 0.989 52 T CA 0.469 62.599 62.100 0.049 0.000 1.139 52 T CB 1.143 70.054 68.868 0.072 0.000 0.920 52 T HN 0.329 nan 8.240 nan 0.000 0.537 53 I N 4.164 124.760 120.570 0.044 0.000 2.404 53 I HA 0.466 4.636 4.170 0.000 0.000 0.293 53 I C -0.460 175.667 176.117 0.017 0.000 0.992 53 I CA -0.716 60.609 61.300 0.041 0.000 1.149 53 I CB 1.362 39.379 38.000 0.028 0.000 1.315 53 I HN 0.330 nan 8.210 nan 0.000 0.446 54 L N 6.699 127.932 121.223 0.016 0.000 2.381 54 L HA 0.587 4.927 4.340 0.000 0.000 0.268 54 L C -1.080 175.731 176.870 -0.099 0.000 0.997 54 L CA -0.832 53.957 54.840 -0.086 0.000 0.818 54 L CB 2.327 44.300 42.059 -0.143 0.000 1.310 54 L HN 0.367 nan 8.230 nan 0.000 0.416 55 I N 2.236 122.683 120.570 -0.206 0.000 2.362 55 I HA 0.338 4.509 4.170 0.000 0.000 0.289 55 I C -0.649 175.269 176.117 -0.332 0.000 0.994 55 I CA 0.056 61.265 61.300 -0.151 0.000 1.158 55 I CB 0.995 38.917 38.000 -0.131 0.000 1.315 55 I HN 0.214 nan 8.210 nan 0.000 0.451 56 F N 5.207 125.040 119.950 -0.194 0.000 2.391 56 F HA 0.403 4.930 4.527 0.000 0.000 0.359 56 F C 0.661 176.104 175.800 -0.596 0.000 1.122 56 F CA -0.541 57.250 58.000 -0.348 0.000 1.120 56 F CB 0.550 39.330 39.000 -0.366 0.000 1.142 56 F HN 0.386 nan 8.300 nan 0.000 0.483 57 N N 3.913 122.429 118.700 -0.306 0.000 2.426 57 N HA 0.293 5.033 4.740 0.000 0.000 0.275 57 N C -0.761 174.602 175.510 -0.246 0.000 1.019 57 N CA -0.257 52.621 53.050 -0.287 0.000 0.941 57 N CB 1.099 39.507 38.487 -0.132 0.000 1.123 57 N HN 0.231 nan 8.380 nan 0.000 0.486 58 F N 0.949 120.943 119.950 0.073 0.000 2.380 58 F HA 0.428 4.956 4.527 0.000 0.000 0.321 58 F C 1.034 176.853 175.800 0.031 0.000 1.103 58 F CA -0.783 57.239 58.000 0.038 0.000 1.067 58 F CB 0.482 39.487 39.000 0.008 0.000 1.265 58 F HN 0.132 nan 8.300 nan 0.000 0.517 59 L N 2.673 124.043 121.223 0.245 0.000 2.466 59 L HA 0.217 4.558 4.340 0.000 0.000 0.257 59 L C -1.329 175.609 176.870 0.112 0.000 1.189 59 L CA -1.258 53.663 54.840 0.135 0.000 0.813 59 L CB 0.405 42.530 42.059 0.109 0.000 1.118 59 L HN 0.413 nan 8.230 nan 0.000 0.471 60 P HA -0.213 nan 4.420 nan 0.000 0.216 60 P C 0.792 178.123 177.300 0.051 0.000 1.153 60 P CA 1.206 64.343 63.100 0.062 0.000 0.858 60 P CB -0.036 31.693 31.700 0.049 0.000 0.789 61 E N -0.453 119.775 120.200 0.046 0.000 2.516 61 E HA -0.015 4.335 4.350 0.000 0.000 0.199 61 E C 0.166 176.768 176.600 0.003 0.000 1.069 61 E CA 0.521 56.935 56.400 0.024 0.000 0.876 61 E CB -0.604 29.109 29.700 0.023 0.000 0.843 61 E HN 0.114 nan 8.360 nan 0.000 0.530 62 V N 0.520 120.441 119.914 0.012 0.000 2.513 62 V HA 0.513 4.633 4.120 0.000 0.000 0.299 62 V C -0.117 175.977 176.094 0.000 0.000 1.035 62 V CA -0.875 61.401 62.300 -0.041 0.000 0.889 62 V CB 1.681 33.445 31.823 -0.099 0.000 0.988 62 V HN 0.068 nan 8.190 nan 0.000 0.440 63 S N 3.180 118.857 115.700 -0.039 0.000 2.541 63 S HA 0.709 5.179 4.470 0.000 0.000 0.271 63 S C -2.693 171.878 174.600 -0.048 0.000 1.133 63 S CA -0.874 57.327 58.200 0.001 0.000 0.876 63 S CB 2.062 65.272 63.200 0.017 0.000 1.105 63 S HN 0.762 nan 8.310 nan 0.000 0.470 64 P HA 0.095 nan 4.420 nan 0.000 0.271 64 P C 0.427 177.824 177.300 0.162 0.000 1.233 64 P CA -0.093 63.017 63.100 0.017 0.000 0.795 64 P CB 0.216 31.866 31.700 -0.084 0.000 0.936 65 S N -1.118 114.695 115.700 0.189 0.000 2.593 65 S HA 0.129 4.599 4.470 0.000 0.000 0.217 65 S C 0.331 175.104 174.600 0.288 0.000 0.966 65 S CA -0.107 58.264 58.200 0.284 0.000 0.914 65 S CB -0.963 62.370 63.200 0.222 0.000 0.776 65 S HN 0.661 nan 8.310 nan 0.000 0.523 66 Y N -1.501 118.824 120.300 0.041 0.000 2.732 66 Y HA 0.665 5.215 4.550 0.000 0.000 0.342 66 Y C -1.456 174.343 175.900 -0.168 0.000 1.203 66 Y CA -1.321 56.569 58.100 -0.349 0.000 1.092 66 Y CB 0.679 39.014 38.460 -0.208 0.000 1.345 66 Y HN 0.051 nan 8.280 nan 0.000 0.458 67 Q N 2.560 122.237 119.800 -0.206 0.000 2.263 67 Q HA 0.421 4.761 4.340 0.000 0.000 0.266 67 Q C -1.649 174.440 176.000 0.148 0.000 1.002 67 Q CA -0.934 54.807 55.803 -0.103 0.000 0.790 67 Q CB 2.089 30.780 28.738 -0.079 0.000 1.272 67 Q HN 0.827 nan 8.270 nan 0.000 0.435 68 R N 2.853 123.467 120.500 0.190 0.000 2.297 68 R HA 0.349 4.689 4.340 0.000 0.000 0.308 68 R C -0.915 175.468 176.300 0.139 0.000 1.029 68 R CA 0.089 56.300 56.100 0.185 0.000 0.929 68 R CB 0.945 31.356 30.300 0.185 0.000 1.046 68 R HN 0.640 nan 8.270 nan 0.000 0.461 69 E N 2.307 122.608 120.200 0.168 0.000 2.343 69 E HA 0.189 4.539 4.350 0.000 0.000 0.270 69 E C -1.437 175.234 176.600 0.119 0.000 0.895 69 E CA -0.854 55.630 56.400 0.140 0.000 0.767 69 E CB 2.651 32.459 29.700 0.180 0.000 1.248 69 E HN 0.528 nan 8.360 nan 0.000 0.440 70 E N 2.236 122.495 120.200 0.099 0.000 2.248 70 E HA 0.315 4.665 4.350 0.000 0.000 0.267 70 E C -0.917 175.747 176.600 0.107 0.000 0.877 70 E CA -0.645 55.811 56.400 0.094 0.000 0.759 70 E CB 1.268 31.017 29.700 0.081 0.000 1.182 70 E HN 0.426 nan 8.360 nan 0.000 0.418 71 I N 4.532 125.175 120.570 0.121 0.000 2.581 71 I HA -0.016 4.154 4.170 0.000 0.000 0.285 71 I C 1.267 177.475 176.117 0.151 0.000 1.129 71 I CA 0.442 61.838 61.300 0.160 0.000 1.397 71 I CB 0.636 38.758 38.000 0.203 0.000 1.399 71 I HN 0.698 nan 8.210 nan 0.000 0.537 72 T N 1.158 115.805 114.554 0.154 0.000 3.014 72 T HA 0.239 4.590 4.350 0.000 0.000 0.250 72 T C 0.406 175.199 174.700 0.156 0.000 1.060 72 T CA -0.079 62.103 62.100 0.137 0.000 1.040 72 T CB 0.241 69.182 68.868 0.121 0.000 0.971 72 T HN 0.468 nan 8.240 nan 0.000 0.497 73 E N 0.147 120.465 120.200 0.196 0.000 2.314 73 E HA 0.702 5.052 4.350 0.000 0.000 0.272 73 E C -1.986 174.808 176.600 0.324 0.000 0.884 73 E CA -0.634 55.894 56.400 0.213 0.000 0.753 73 E CB 2.554 32.349 29.700 0.158 0.000 1.213 73 E HN 0.299 nan 8.360 nan 0.000 0.432 74 F N 1.827 121.872 119.950 0.158 0.000 2.722 74 F HA 0.357 4.884 4.527 0.000 0.000 0.336 74 F C -1.776 174.143 175.800 0.197 0.000 1.216 74 F CA -0.451 57.679 58.000 0.217 0.000 1.065 74 F CB 1.502 40.612 39.000 0.184 0.000 1.325 74 F HN 0.419 nan 8.300 nan 0.000 0.524 75 D N 4.357 124.829 120.400 0.120 0.000 2.602 75 D HA 0.228 4.868 4.640 0.000 0.000 0.245 75 D C 0.369 176.599 176.300 -0.116 0.000 1.325 75 D CA -0.230 53.820 54.000 0.083 0.000 0.952 75 D CB 1.266 42.072 40.800 0.010 0.000 1.317 75 D HN 0.499 nan 8.370 nan 0.000 0.577 76 E N 1.307 121.516 120.200 0.014 0.000 2.150 76 E HA -0.137 4.213 4.350 0.000 0.000 0.193 76 E C 1.413 177.621 176.600 -0.655 0.000 0.985 76 E CA 0.515 56.807 56.400 -0.180 0.000 0.814 76 E CB 0.146 29.942 29.700 0.159 0.000 0.752 76 E HN 0.416 nan 8.360 nan 0.000 0.466 77 S N 0.823 116.294 115.700 -0.381 0.000 2.383 77 S HA -0.096 4.374 4.470 0.000 0.000 0.227 77 S C 1.973 176.275 174.600 -0.496 0.000 1.026 77 S CA 1.571 59.544 58.200 -0.378 0.000 0.981 77 S CB 0.050 63.150 63.200 -0.168 0.000 0.818 77 S HN 0.291 nan 8.310 nan 0.000 0.472 78 S N -1.106 114.324 115.700 -0.449 0.000 2.539 78 S HA 0.255 4.725 4.470 0.000 0.000 0.221 78 S C 0.066 174.436 174.600 -0.384 0.000 0.987 78 S CA 0.021 58.033 58.200 -0.313 0.000 0.929 78 S CB -0.540 62.567 63.200 -0.154 0.000 0.832 78 S HN 0.664 nan 8.310 nan 0.000 0.492 79 H N 0.871 119.554 119.070 -0.645 0.000 2.677 79 H HA -0.132 4.424 4.556 0.000 0.000 0.321 79 H C -0.205 174.769 175.328 -0.589 0.000 1.171 79 H CA 1.092 56.382 56.048 -1.264 0.000 1.139 79 H CB -1.600 27.533 29.762 -1.048 0.000 1.515 79 H HN 0.724 nan 8.280 nan 0.000 0.423 80 E N 0.978 121.042 120.200 -0.226 0.000 2.187 80 E HA 0.657 5.007 4.350 0.000 0.000 0.268 80 E C -0.817 175.905 176.600 0.203 0.000 0.896 80 E CA -1.069 55.377 56.400 0.078 0.000 0.766 80 E CB 1.585 31.299 29.700 0.024 0.000 1.142 80 E HN 0.377 nan 8.360 nan 0.000 0.408 81 I N 3.120 123.865 120.570 0.291 0.000 2.569 81 I HA 0.701 4.871 4.170 0.000 0.000 0.290 81 I C -1.028 175.269 176.117 0.300 0.000 1.088 81 I CA -0.520 60.919 61.300 0.231 0.000 1.047 81 I CB 1.695 39.760 38.000 0.109 0.000 1.237 81 I HN 0.631 nan 8.210 nan 0.000 0.421 82 G N 7.271 116.219 108.800 0.246 0.000 2.542 82 G HA2 0.712 4.672 3.960 0.000 0.000 0.311 82 G HA3 0.712 4.672 3.960 0.000 0.000 0.311 82 G C -1.921 173.089 174.900 0.183 0.000 1.298 82 G CA -0.513 44.705 45.100 0.195 0.000 0.973 82 G HN 0.465 nan 8.290 nan 0.000 0.487 83 L N 1.096 122.411 121.223 0.153 0.000 2.381 83 L HA 0.479 4.819 4.340 0.000 0.000 0.274 83 L C 0.033 176.947 176.870 0.074 0.000 0.988 83 L CA -0.517 54.397 54.840 0.124 0.000 0.824 83 L CB 2.389 44.526 42.059 0.130 0.000 1.263 83 L HN 0.589 nan 8.230 nan 0.000 0.410 84 Q N 2.368 122.204 119.800 0.059 0.000 2.271 84 Q HA 0.534 4.874 4.340 0.000 0.000 0.258 84 Q C -1.146 174.869 176.000 0.026 0.000 0.936 84 Q CA -0.773 55.029 55.803 -0.002 0.000 0.909 84 Q CB 1.950 30.689 28.738 0.001 0.000 1.253 84 Q HN 0.464 nan 8.270 nan 0.000 0.440 85 V N 6.811 126.740 119.914 0.025 0.000 2.479 85 V HA 0.008 4.128 4.120 0.000 0.000 0.281 85 V C 1.155 177.263 176.094 0.024 0.000 1.031 85 V CA 0.414 62.734 62.300 0.034 0.000 1.038 85 V CB 0.433 32.278 31.823 0.037 0.000 0.981 85 V HN 0.836 nan 8.190 nan 0.000 0.478 86 I N 0.911 121.510 120.570 0.048 0.000 4.035 86 I HA 0.520 4.690 4.170 0.000 0.000 0.321 86 I C 0.610 176.768 176.117 0.068 0.000 1.289 86 I CA 0.403 61.740 61.300 0.062 0.000 1.236 86 I CB 0.528 38.571 38.000 0.072 0.000 1.076 86 I HN 0.609 nan 8.210 nan 0.000 0.418 87 E N 0.950 121.188 120.200 0.063 0.000 2.378 87 E HA 0.456 4.807 4.350 0.000 0.000 0.283 87 E C -0.126 176.454 176.600 -0.034 0.000 0.979 87 E CA 0.019 56.465 56.400 0.077 0.000 0.795 87 E CB 2.015 31.825 29.700 0.185 0.000 1.221 87 E HN 0.376 nan 8.360 nan 0.000 0.428 88 G N 1.935 110.637 108.800 -0.162 0.000 2.601 88 G HA2 -0.005 3.955 3.960 0.000 0.000 0.252 88 G HA3 -0.005 3.955 3.960 0.000 0.000 0.252 88 G C 0.739 175.445 174.900 -0.324 0.000 1.294 88 G CA 0.178 44.991 45.100 -0.479 0.000 0.912 88 G HN 1.635 nan 8.290 nan 0.000 0.574 89 G N -1.625 106.959 108.800 -0.361 0.000 2.634 89 G HA2 -0.183 3.777 3.960 0.000 0.000 0.309 89 G HA3 -0.183 3.777 3.960 0.000 0.000 0.309 89 G C 0.932 175.693 174.900 -0.232 0.000 1.265 89 G CA 1.627 46.557 45.100 -0.283 0.000 0.998 89 G HN 1.841 nan 8.290 nan 0.000 0.551 90 Y N 0.651 120.807 120.300 -0.241 0.000 2.384 90 Y HA 0.086 4.636 4.550 0.000 0.000 0.289 90 Y C 2.876 178.684 175.900 -0.153 0.000 1.152 90 Y CA 1.334 59.275 58.100 -0.265 0.000 1.258 90 Y CB -0.514 37.647 38.460 -0.499 0.000 0.979 90 Y HN 0.316 nan 8.280 nan 0.000 0.549 91 L N -1.376 119.854 121.223 0.010 0.000 2.552 91 L HA -0.072 4.268 4.340 0.000 0.000 0.227 91 L C 1.461 178.334 176.870 0.006 0.000 1.146 91 L CA 0.765 55.618 54.840 0.023 0.000 0.858 91 L CB -0.286 41.785 42.059 0.019 0.000 0.969 91 L HN 0.029 nan 8.230 nan 0.000 0.451 92 S N -1.015 114.669 115.700 -0.027 0.000 2.554 92 S HA 0.111 4.581 4.470 0.000 0.000 0.226 92 S C 1.057 175.658 174.600 0.001 0.000 0.980 92 S CA -0.103 58.084 58.200 -0.022 0.000 0.939 92 S CB 0.312 63.472 63.200 -0.066 0.000 0.832 92 S HN 0.436 nan 8.310 nan 0.000 0.486 93 Q N 0.143 119.958 119.800 0.024 0.000 2.135 93 Q HA 0.377 4.717 4.340 0.000 0.000 0.231 93 Q C 0.982 177.019 176.000 0.061 0.000 0.817 93 Q CA 0.042 55.867 55.803 0.036 0.000 1.073 93 Q CB 1.106 29.872 28.738 0.045 0.000 1.176 93 Q HN 0.470 nan 8.270 nan 0.000 0.478 94 G N 0.252 109.098 108.800 0.077 0.000 2.218 94 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 94 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 94 G C -0.013 174.992 174.900 0.175 0.000 0.994 94 G CA -0.592 44.582 45.100 0.124 0.000 0.637 94 G HN 0.203 nan 8.290 nan 0.000 0.505 95 L N 2.095 123.384 121.223 0.109 0.000 2.371 95 L HA 0.489 4.829 4.340 0.000 0.000 0.272 95 L C 1.877 178.806 176.870 0.098 0.000 1.124 95 L CA 1.142 56.017 54.840 0.057 0.000 0.816 95 L CB 1.160 43.246 42.059 0.044 0.000 1.129 95 L HN 0.443 nan 8.230 nan 0.000 0.448 96 S N 2.133 117.903 115.700 0.117 0.000 2.503 96 S HA 0.063 4.534 4.470 0.000 0.000 0.215 96 S C 0.019 174.753 174.600 0.222 0.000 1.003 96 S CA -0.049 58.235 58.200 0.141 0.000 0.910 96 S CB 0.131 63.404 63.200 0.122 0.000 0.790 96 S HN 0.566 nan 8.310 nan 0.000 0.514 97 Y N -0.074 120.271 120.300 0.075 0.000 2.519 97 Y HA 0.610 5.160 4.550 0.000 0.000 0.336 97 Y C -2.068 173.940 175.900 0.180 0.000 1.089 97 Y CA -1.642 56.513 58.100 0.091 0.000 1.025 97 Y CB 1.481 39.957 38.460 0.028 0.000 1.318 97 Y HN 0.162 nan 8.280 nan 0.000 0.452 98 Y N 5.376 125.307 120.300 -0.615 0.000 2.390 98 Y HA 0.491 5.041 4.550 0.000 0.000 0.324 98 Y C -1.653 173.978 175.900 -0.449 0.000 1.151 98 Y CA -0.852 57.039 58.100 -0.347 0.000 1.053 98 Y CB 1.344 39.756 38.460 -0.079 0.000 1.277 98 Y HN 0.664 nan 8.280 nan 0.000 0.432 99 K N 3.548 123.579 120.400 -0.614 0.000 2.498 99 K HA 0.698 5.018 4.320 0.000 0.000 0.254 99 K C -1.752 174.664 176.600 -0.308 0.000 0.933 99 K CA -0.602 55.499 56.287 -0.309 0.000 0.806 99 K CB 2.122 34.485 32.500 -0.228 0.000 1.301 99 K HN 0.631 nan 8.250 nan 0.000 0.432 100 T N 2.121 116.592 114.554 -0.139 0.000 2.812 100 T HA 0.354 4.704 4.350 0.000 0.000 0.282 100 T C -1.095 173.489 174.700 -0.192 0.000 0.990 100 T CA -0.509 61.465 62.100 -0.210 0.000 0.960 100 T CB 1.617 70.390 68.868 -0.158 0.000 0.948 100 T HN 0.482 nan 8.240 nan 0.000 0.438 101 T N 3.661 118.070 114.554 -0.242 0.000 2.792 101 T HA 0.591 4.941 4.350 0.000 0.000 0.280 101 T C -0.743 173.841 174.700 -0.194 0.000 0.990 101 T CA -0.453 61.584 62.100 -0.104 0.000 0.960 101 T CB 0.291 69.151 68.868 -0.013 0.000 0.939 101 T HN 0.343 nan 8.240 nan 0.000 0.439 102 F N 2.376 122.385 119.950 0.098 0.000 2.443 102 F HA 0.586 5.113 4.527 0.000 0.000 0.335 102 F C 0.597 176.465 175.800 0.113 0.000 1.104 102 F CA -0.925 57.143 58.000 0.112 0.000 1.013 102 F CB 1.503 40.589 39.000 0.143 0.000 1.136 102 F HN 0.197 nan 8.300 nan 0.000 0.470 103 K N 3.754 124.301 120.400 0.245 0.000 2.471 103 K HA 0.618 4.938 4.320 0.000 0.000 0.252 103 K C -1.940 174.739 176.600 0.131 0.000 0.938 103 K CA -0.733 55.646 56.287 0.153 0.000 0.796 103 K CB 1.429 33.974 32.500 0.075 0.000 1.161 103 K HN 0.512 nan 8.250 nan 0.000 0.425 104 L N 2.118 123.398 121.223 0.095 0.000 2.317 104 L HA 0.481 4.821 4.340 0.000 0.000 0.281 104 L C -0.599 176.261 176.870 -0.018 0.000 1.024 104 L CA -0.162 54.705 54.840 0.044 0.000 0.810 104 L CB 1.906 43.981 42.059 0.027 0.000 1.240 104 L HN 0.571 nan 8.230 nan 0.000 0.427 105 S N 0.923 116.608 115.700 -0.024 0.000 2.548 105 S HA 0.340 4.811 4.470 0.000 0.000 0.276 105 S C -0.778 173.795 174.600 -0.045 0.000 1.129 105 S CA -0.828 57.352 58.200 -0.034 0.000 0.931 105 S CB 1.846 65.041 63.200 -0.010 0.000 1.068 105 S HN 0.560 nan 8.310 nan 0.000 0.480 106 E N 2.123 122.288 120.200 -0.059 0.000 2.366 106 E HA 0.184 4.534 4.350 0.000 0.000 0.266 106 E C 0.018 176.604 176.600 -0.024 0.000 1.015 106 E CA 0.102 56.474 56.400 -0.047 0.000 0.906 106 E CB 0.322 29.992 29.700 -0.050 0.000 0.979 106 E HN 0.603 nan 8.360 nan 0.000 0.443 107 I N 3.124 123.684 120.570 -0.018 0.000 3.445 107 I HA 0.123 4.294 4.170 0.000 0.000 0.288 107 I C 0.565 176.676 176.117 -0.009 0.000 1.198 107 I CA 0.335 61.629 61.300 -0.010 0.000 1.417 107 I CB 0.364 38.361 38.000 -0.005 0.000 1.205 107 I HN 0.521 nan 8.210 nan 0.000 0.448 108 E N -0.350 119.844 120.200 -0.010 0.000 2.449 108 E HA 0.105 4.455 4.350 0.000 0.000 0.278 108 E C -0.081 176.513 176.600 -0.010 0.000 0.992 108 E CA -0.447 55.948 56.400 -0.008 0.000 0.807 108 E CB 2.120 31.817 29.700 -0.004 0.000 1.350 108 E HN -0.021 nan 8.360 nan 0.000 0.462 109 E N 0.481 120.677 120.200 -0.007 0.000 2.086 109 E HA -0.258 4.092 4.350 0.000 0.000 0.200 109 E C 0.219 176.814 176.600 -0.007 0.000 1.012 109 E CA 1.678 58.074 56.400 -0.007 0.000 0.812 109 E CB 0.178 29.875 29.700 -0.004 0.000 0.743 109 E HN 0.310 nan 8.360 nan 0.000 0.453 110 D N -0.379 120.018 120.400 -0.005 0.000 2.501 110 D HA 0.170 4.810 4.640 0.000 0.000 0.226 110 D C -0.692 175.606 176.300 -0.002 0.000 1.198 110 D CA 0.132 54.130 54.000 -0.002 0.000 0.830 110 D CB 0.563 41.362 40.800 -0.000 0.000 1.014 110 D HN 0.018 nan 8.370 nan 0.000 0.496 111 K N 0.009 120.407 120.400 -0.005 0.000 2.427 111 K HA 0.470 4.790 4.320 0.000 0.000 0.252 111 K C -0.827 175.769 176.600 -0.007 0.000 0.931 111 K CA -0.498 55.787 56.287 -0.003 0.000 0.793 111 K CB 2.647 35.147 32.500 -0.000 0.000 1.211 111 K HN -0.225 nan 8.250 nan 0.000 0.426 112 T N 2.392 116.945 114.554 -0.003 0.000 2.841 112 T HA 0.262 4.612 4.350 0.000 0.000 0.285 112 T C -1.066 173.638 174.700 0.008 0.000 0.991 112 T CA -0.685 61.411 62.100 -0.007 0.000 0.966 112 T CB 1.092 69.953 68.868 -0.010 0.000 0.962 112 T HN 0.329 nan 8.240 nan 0.000 0.438 113 L N 4.833 126.060 121.223 0.008 0.000 2.305 113 L HA 0.644 4.984 4.340 0.000 0.000 0.281 113 L C -0.873 176.022 176.870 0.042 0.000 1.085 113 L CA -0.129 54.724 54.840 0.022 0.000 0.813 113 L CB 0.705 42.772 42.059 0.014 0.000 1.157 113 L HN 0.443 nan 8.230 nan 0.000 0.436 114 V N 5.418 125.371 119.914 0.065 0.000 2.326 114 V HA 0.405 4.526 4.120 0.000 0.000 0.281 114 V C -0.119 176.037 176.094 0.103 0.000 1.015 114 V CA -0.685 61.682 62.300 0.112 0.000 0.823 114 V CB 1.008 32.922 31.823 0.153 0.000 1.009 114 V HN 0.837 nan 8.190 nan 0.000 0.436 115 N N 2.875 121.629 118.700 0.090 0.000 2.529 115 N HA 0.556 5.296 4.740 0.000 0.000 0.278 115 N C -0.793 174.747 175.510 0.049 0.000 1.146 115 N CA -0.254 52.829 53.050 0.056 0.000 0.980 115 N CB 1.827 40.333 38.487 0.031 0.000 1.124 115 N HN 0.450 nan 8.380 nan 0.000 0.458 116 V N 1.851 121.766 119.914 0.002 0.000 2.443 116 V HA 0.312 4.432 4.120 0.000 0.000 0.293 116 V C -0.296 175.760 176.094 -0.063 0.000 1.021 116 V CA -0.767 61.478 62.300 -0.091 0.000 0.848 116 V CB 1.320 33.110 31.823 -0.056 0.000 0.998 116 V HN 0.583 nan 8.190 nan 0.000 0.424 117 K N 5.636 125.972 120.400 -0.105 0.000 2.307 117 K HA 0.683 5.003 4.320 0.000 0.000 0.263 117 K C -1.302 175.247 176.600 -0.084 0.000 0.973 117 K CA -0.572 55.684 56.287 -0.052 0.000 0.846 117 K CB 1.279 33.756 32.500 -0.038 0.000 1.100 117 K HN 0.648 nan 8.250 nan 0.000 0.438 118 I N 3.247 123.809 120.570 -0.014 0.000 2.355 118 I HA 0.170 4.340 4.170 0.000 0.000 0.288 118 I C -0.540 175.581 176.117 0.007 0.000 0.999 118 I CA -0.580 60.645 61.300 -0.125 0.000 1.163 118 I CB 2.004 39.917 38.000 -0.145 0.000 1.316 118 I HN 0.512 nan 8.210 nan 0.000 0.454 119 S N 6.431 122.085 115.700 -0.076 0.000 2.462 119 S HA 0.695 5.166 4.470 0.000 0.000 0.294 119 S C -0.918 173.737 174.600 0.092 0.000 1.144 119 S CA -0.576 57.665 58.200 0.069 0.000 1.088 119 S CB 0.925 64.219 63.200 0.157 0.000 1.009 119 S HN 0.559 nan 8.310 nan 0.000 0.484 120 Y N -0.349 119.967 120.300 0.027 0.000 2.656 120 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 120 Y C -1.580 174.366 175.900 0.077 0.000 1.179 120 Y CA -1.104 57.007 58.100 0.019 0.000 1.050 120 Y CB 1.282 39.651 38.460 -0.152 0.000 1.308 120 Y HN 0.453 nan 8.280 nan 0.000 0.456 121 D N -0.275 120.194 120.400 0.115 0.000 2.661 121 D HA 0.360 5.001 4.640 0.000 0.000 0.228 121 D C -1.901 174.405 176.300 0.010 0.000 1.210 121 D CA -0.509 53.487 54.000 -0.007 0.000 0.826 121 D CB 1.957 42.763 40.800 0.011 0.000 1.542 121 D HN 0.818 nan 8.370 nan 0.000 0.447 122 H N 0.317 119.486 119.070 0.165 0.000 2.472 122 H HA 0.295 4.852 4.556 0.000 0.000 0.338 122 H C -0.540 174.840 175.328 0.088 0.000 1.133 122 H CA -0.707 55.423 56.048 0.138 0.000 1.216 122 H CB 1.486 31.322 29.762 0.124 0.000 1.497 122 H HN 0.119 nan 8.280 nan 0.000 0.500 123 D N 1.260 121.783 120.400 0.204 0.000 2.339 123 D HA -0.047 4.593 4.640 0.000 0.000 0.256 123 D C 0.887 177.258 176.300 0.118 0.000 1.214 123 D CA 0.103 54.180 54.000 0.129 0.000 0.877 123 D CB 0.833 41.694 40.800 0.101 0.000 1.111 123 D HN 0.653 nan 8.370 nan 0.000 0.478 124 S N 2.503 118.255 115.700 0.088 0.000 2.555 124 S HA -0.086 4.385 4.470 0.000 0.000 0.230 124 S C 0.817 175.440 174.600 0.038 0.000 0.978 124 S CA 0.360 58.596 58.200 0.059 0.000 0.934 124 S CB 0.181 63.409 63.200 0.046 0.000 0.766 124 S HN 0.470 nan 8.310 nan 0.000 0.533 125 D N 1.022 121.447 120.400 0.041 0.000 2.333 125 D HA 0.231 4.871 4.640 0.000 0.000 0.208 125 D C 0.426 176.743 176.300 0.027 0.000 0.984 125 D CA 0.233 54.250 54.000 0.029 0.000 0.873 125 D CB 0.189 41.005 40.800 0.027 0.000 0.935 125 D HN 0.470 nan 8.370 nan 0.000 0.521 126 I N 1.730 122.323 120.570 0.037 0.000 2.395 126 I HA -0.023 4.147 4.170 0.000 0.000 0.289 126 I C 1.710 177.838 176.117 0.018 0.000 1.023 126 I CA -0.255 61.065 61.300 0.033 0.000 1.350 126 I CB 1.845 39.875 38.000 0.049 0.000 1.409 126 I HN -0.254 nan 8.210 nan 0.000 0.507 127 E N 5.149 125.353 120.200 0.007 0.000 2.028 127 E HA -0.171 4.179 4.350 0.000 0.000 0.191 127 E C 0.785 177.375 176.600 -0.017 0.000 0.988 127 E CA 1.027 57.422 56.400 -0.008 0.000 0.799 127 E CB 0.056 29.752 29.700 -0.007 0.000 0.755 127 E HN 0.569 nan 8.360 nan 0.000 0.447 128 E N 0.844 121.040 120.200 -0.007 0.000 2.558 128 E HA -0.096 4.254 4.350 0.000 0.000 0.255 128 E C -0.697 175.893 176.600 -0.017 0.000 0.968 128 E CA 0.343 56.736 56.400 -0.012 0.000 0.939 128 E CB 0.289 29.990 29.700 0.001 0.000 0.921 128 E HN -0.018 nan 8.360 nan 0.000 0.477 129 K N 4.236 124.605 120.400 -0.053 0.000 2.483 129 K HA 0.281 4.601 4.320 0.000 0.000 0.256 129 K C -1.616 174.942 176.600 -0.071 0.000 0.961 129 K CA -0.709 55.515 56.287 -0.105 0.000 0.873 129 K CB 1.419 33.798 32.500 -0.201 0.000 1.107 129 K HN 0.292 nan 8.250 nan 0.000 0.432 130 V N 4.279 124.195 119.914 0.003 0.000 2.383 130 V HA 0.250 4.370 4.120 0.000 0.000 0.275 130 V C 0.207 176.272 176.094 -0.047 0.000 1.036 130 V CA -0.510 61.744 62.300 -0.077 0.000 0.889 130 V CB 1.248 32.977 31.823 -0.157 0.000 0.985 130 V HN 0.924 nan 8.190 nan 0.000 0.459 131 T N 3.711 118.165 114.554 -0.168 0.000 2.929 131 T HA 0.449 4.799 4.350 0.000 0.000 0.284 131 T C -1.482 172.965 174.700 -0.422 0.000 1.014 131 T CA -2.045 59.929 62.100 -0.210 0.000 1.051 131 T CB 2.007 70.768 68.868 -0.178 0.000 1.028 131 T HN 0.447 nan 8.240 nan 0.000 0.485 132 P HA -0.036 nan 4.420 nan 0.000 0.221 132 P C 1.433 178.089 177.300 -1.073 0.000 1.150 132 P CA 0.814 63.385 63.100 -0.882 0.000 0.800 132 P CB -0.236 30.795 31.700 -1.114 0.000 0.787 133 T N 0.372 114.433 114.554 -0.822 0.000 2.684 133 T HA -0.150 4.200 4.350 0.000 0.000 0.267 133 T C 1.854 176.343 174.700 -0.351 0.000 1.036 133 T CA 1.813 63.592 62.100 -0.535 0.000 1.148 133 T CB -0.348 68.414 68.868 -0.176 0.000 0.863 133 T HN 0.071 nan 8.240 nan 0.000 0.436 134 K N 0.855 121.077 120.400 -0.297 0.000 2.025 134 K HA -0.033 4.287 4.320 0.000 0.000 0.207 134 K C 2.699 179.166 176.600 -0.222 0.000 1.049 134 K CA 1.652 57.811 56.287 -0.213 0.000 0.933 134 K CB -1.052 31.336 32.500 -0.186 0.000 0.714 134 K HN 0.580 nan 8.250 nan 0.000 0.438 135 T N -1.485 112.875 114.554 -0.323 0.000 2.867 135 T HA -0.131 4.219 4.350 0.000 0.000 0.268 135 T C 1.998 176.627 174.700 -0.118 0.000 1.057 135 T CA 1.556 63.497 62.100 -0.265 0.000 1.136 135 T CB -0.495 68.073 68.868 -0.501 0.000 0.874 135 T HN 0.210 nan 8.240 nan 0.000 0.466 136 S N 1.241 116.813 115.700 -0.214 0.000 2.402 136 S HA -0.119 4.351 4.470 0.000 0.000 0.229 136 S C 2.203 176.803 174.600 -0.001 0.000 1.021 136 S CA 0.404 58.549 58.200 -0.092 0.000 0.974 136 S CB -0.550 62.573 63.200 -0.128 0.000 0.800 136 S HN 0.410 nan 8.310 nan 0.000 0.484 137 Q N 1.319 121.097 119.800 -0.037 0.000 2.124 137 Q HA 0.016 4.357 4.340 0.000 0.000 0.202 137 Q C 2.469 178.491 176.000 0.036 0.000 0.977 137 Q CA 1.457 57.265 55.803 0.009 0.000 0.850 137 Q CB -0.610 28.119 28.738 -0.015 0.000 0.901 137 Q HN 0.646 nan 8.270 nan 0.000 0.429 138 S N 0.299 116.014 115.700 0.025 0.000 2.368 138 S HA -0.100 4.370 4.470 0.000 0.000 0.225 138 S C 2.055 176.728 174.600 0.121 0.000 1.030 138 S CA 1.545 59.778 58.200 0.054 0.000 0.999 138 S CB -0.240 62.982 63.200 0.037 0.000 0.844 138 S HN 0.417 nan 8.310 nan 0.000 0.459 139 T N 2.691 117.331 114.554 0.143 0.000 2.777 139 T HA 0.080 4.430 4.350 0.000 0.000 0.266 139 T C 1.718 176.579 174.700 0.269 0.000 1.040 139 T CA 0.822 63.071 62.100 0.249 0.000 1.141 139 T CB -0.322 68.668 68.868 0.202 0.000 0.868 139 T HN 0.236 nan 8.240 nan 0.000 0.444 140 L N 0.651 121.977 121.223 0.172 0.000 2.141 140 L HA -0.011 4.329 4.340 0.000 0.000 0.209 140 L C 2.722 179.668 176.870 0.126 0.000 1.094 140 L CA 0.823 55.750 54.840 0.145 0.000 0.763 140 L CB -0.473 41.650 42.059 0.107 0.000 0.908 140 L HN 0.307 nan 8.230 nan 0.000 0.437 141 M N -0.575 119.101 119.600 0.127 0.000 2.117 141 M HA -0.285 4.195 4.480 0.000 0.000 0.262 141 M C 2.425 178.819 176.300 0.156 0.000 1.065 141 M CA 2.062 57.431 55.300 0.115 0.000 1.114 141 M CB -0.645 32.013 32.600 0.097 0.000 1.361 141 M HN 0.240 nan 8.290 nan 0.000 0.408 142 Y N 1.402 121.741 120.300 0.065 0.000 2.165 142 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 142 Y C 1.966 177.899 175.900 0.056 0.000 1.155 142 Y CA 1.871 60.004 58.100 0.054 0.000 1.164 142 Y CB -0.849 37.646 38.460 0.057 0.000 0.978 142 Y HN 0.272 nan 8.280 nan 0.000 0.513 143 L N -0.202 120.958 121.223 -0.105 0.000 2.056 143 L HA -0.192 4.149 4.340 0.000 0.000 0.207 143 L C 2.691 179.493 176.870 -0.113 0.000 1.078 143 L CA 1.434 56.144 54.840 -0.217 0.000 0.749 143 L CB -0.486 41.568 42.059 -0.008 0.000 0.901 143 L HN 0.114 nan 8.230 nan 0.000 0.433 144 R N -0.478 120.012 120.500 -0.017 0.000 2.092 144 R HA -0.087 4.253 4.340 0.000 0.000 0.231 144 R C 2.382 178.689 176.300 0.012 0.000 1.119 144 R CA 0.760 56.866 56.100 0.009 0.000 0.970 144 R CB -0.198 30.124 30.300 0.036 0.000 0.864 144 R HN 0.277 nan 8.270 nan 0.000 0.440 145 R N 0.821 121.331 120.500 0.017 0.000 2.115 145 R HA -0.041 4.299 4.340 0.000 0.000 0.230 145 R C 2.262 178.578 176.300 0.027 0.000 1.111 145 R CA 0.907 57.035 56.100 0.047 0.000 0.976 145 R CB -0.664 29.692 30.300 0.093 0.000 0.870 145 R HN 0.291 nan 8.270 nan 0.000 0.445 146 L N 0.636 121.800 121.223 -0.100 0.000 2.093 146 L HA -0.136 4.204 4.340 0.000 0.000 0.208 146 L C 2.609 179.493 176.870 0.023 0.000 1.085 146 L CA 1.236 56.019 54.840 -0.095 0.000 0.755 146 L CB -0.407 41.474 42.059 -0.297 0.000 0.904 146 L HN 0.273 nan 8.230 nan 0.000 0.435 147 E N 0.647 120.843 120.200 -0.006 0.000 2.049 147 E HA -0.325 4.025 4.350 0.000 0.000 0.198 147 E C 2.335 178.966 176.600 0.052 0.000 1.007 147 E CA 1.719 58.133 56.400 0.022 0.000 0.809 147 E CB -0.031 29.675 29.700 0.010 0.000 0.749 147 E HN 0.305 nan 8.360 nan 0.000 0.450 148 R N -0.773 119.765 120.500 0.064 0.000 2.081 148 R HA -0.202 4.138 4.340 0.000 0.000 0.235 148 R C 2.401 178.760 176.300 0.098 0.000 1.131 148 R CA 1.564 57.706 56.100 0.070 0.000 0.960 148 R CB -0.543 29.800 30.300 0.072 0.000 0.856 148 R HN 0.305 nan 8.270 nan 0.000 0.436 149 Y N 1.050 121.352 120.300 0.003 0.000 2.165 149 Y HA -0.213 4.338 4.550 0.000 0.000 0.286 149 Y C 1.786 177.687 175.900 0.003 0.000 1.155 149 Y CA 1.930 60.035 58.100 0.008 0.000 1.164 149 Y CB -0.082 38.385 38.460 0.013 0.000 0.978 149 Y HN 0.065 nan 8.280 nan 0.000 0.513 150 L N -1.315 119.980 121.223 0.120 0.000 2.179 150 L HA -0.128 4.212 4.340 0.000 0.000 0.208 150 L C 2.211 179.065 176.870 -0.026 0.000 1.096 150 L CA 1.073 55.933 54.840 0.034 0.000 0.779 150 L CB -0.446 41.662 42.059 0.082 0.000 0.922 150 L HN 0.035 nan 8.230 nan 0.000 0.443 151 S N -0.330 115.365 115.700 -0.009 0.000 2.555 151 S HA -0.021 4.449 4.470 0.000 0.000 0.230 151 S C 0.640 175.217 174.600 -0.039 0.000 0.978 151 S CA 0.386 58.576 58.200 -0.017 0.000 0.934 151 S CB -0.387 62.814 63.200 0.001 0.000 0.766 151 S HN 0.487 nan 8.310 nan 0.000 0.533 152 N N 0.000 118.654 118.700 -0.076 0.000 1.763 152 N HA 0.000 4.740 4.740 0.000 0.000 0.220 152 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 152 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667