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 3n3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNIEKLEQS LTYEFKDKNL LIHALTHKSF KKSYNNERLE FLGDAVLDLV DATA SEQUENCE VGEYLFHKFA KDAEGDLSKL RAALVNEKSF AKIANSLNLG DFILMSVAEE DATA SEQUENCE NNGGKEKPSI LSDALEAIIG AIHLEAGFEF AKTIALRLIE KNFP 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 K N 3.628 124.071 120.400 0.072 0.000 2.350 2 K HA 0.302 4.621 4.320 -0.000 0.000 0.279 2 K C 0.304 176.985 176.600 0.135 0.000 1.027 2 K CA 0.393 56.724 56.287 0.073 0.000 0.969 2 K CB 0.124 32.648 32.500 0.039 0.000 0.954 2 K HN 0.888 nan 8.250 nan 0.000 0.474 3 N N 0.682 119.461 118.700 0.133 0.000 2.778 3 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 3 N C 0.722 176.419 175.510 0.312 0.000 1.069 3 N CA 0.278 53.453 53.050 0.208 0.000 0.831 3 N CB -0.831 37.779 38.487 0.205 0.000 1.142 3 N HN 0.516 nan 8.380 nan 0.000 0.573 4 I N 2.485 123.171 120.570 0.194 0.000 2.335 4 I HA -0.258 3.911 4.170 -0.000 0.000 0.251 4 I C 2.575 178.652 176.117 -0.067 0.000 1.129 4 I CA 1.800 63.113 61.300 0.021 0.000 1.402 4 I CB -0.216 37.784 38.000 -0.001 0.000 1.069 4 I HN 0.228 nan 8.210 nan 0.000 0.424 5 E N 0.974 121.177 120.200 0.005 0.000 2.160 5 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 5 E C 1.830 178.422 176.600 -0.014 0.000 0.991 5 E CA 1.524 57.920 56.400 -0.005 0.000 0.810 5 E CB -0.742 28.966 29.700 0.013 0.000 0.742 5 E HN 0.529 nan 8.360 nan 0.000 0.466 6 K N 0.030 120.442 120.400 0.019 0.000 2.155 6 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 6 K C 2.213 178.776 176.600 -0.061 0.000 1.052 6 K CA 0.839 57.148 56.287 0.038 0.000 0.948 6 K CB -0.152 32.444 32.500 0.161 0.000 0.728 6 K HN 0.081 nan 8.250 nan 0.000 0.448 7 L N 2.064 123.108 121.223 -0.297 0.000 2.056 7 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 7 L C 1.746 178.517 176.870 -0.165 0.000 1.078 7 L CA 1.793 56.375 54.840 -0.430 0.000 0.749 7 L CB -0.352 41.159 42.059 -0.914 0.000 0.901 7 L HN 0.101 nan 8.230 nan 0.000 0.433 8 E N -0.936 119.202 120.200 -0.104 0.000 2.085 8 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 8 E C 2.114 178.708 176.600 -0.009 0.000 0.994 8 E CA 1.237 57.631 56.400 -0.010 0.000 0.801 8 E CB -0.127 29.572 29.700 -0.002 0.000 0.743 8 E HN 0.540 nan 8.360 nan 0.000 0.453 9 Q N 0.327 120.117 119.800 -0.018 0.000 2.084 9 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 9 Q C 2.400 178.403 176.000 0.005 0.000 0.978 9 Q CA 1.172 56.973 55.803 -0.002 0.000 0.844 9 Q CB -0.344 28.396 28.738 0.003 0.000 0.898 9 Q HN 0.154 nan 8.270 nan 0.000 0.426 10 S N 1.077 116.776 115.700 -0.002 0.000 2.383 10 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 10 S C 2.048 176.653 174.600 0.008 0.000 1.030 10 S CA 0.935 59.137 58.200 0.004 0.000 1.002 10 S CB -0.169 63.031 63.200 -0.000 0.000 0.829 10 S HN 0.284 nan 8.310 nan 0.000 0.467 11 L N 1.098 122.330 121.223 0.014 0.000 2.341 11 L HA 0.050 4.390 4.340 -0.000 0.000 0.214 11 L C 1.440 178.350 176.870 0.066 0.000 1.115 11 L CA 0.997 55.859 54.840 0.036 0.000 0.820 11 L CB -0.700 41.398 42.059 0.064 0.000 0.944 11 L HN 0.554 nan 8.230 nan 0.000 0.452 12 T N -4.187 110.405 114.554 0.063 0.000 4.595 12 T HA -0.326 4.024 4.350 -0.000 0.000 0.311 12 T C -0.302 174.480 174.700 0.136 0.000 1.052 12 T CA 0.807 62.952 62.100 0.075 0.000 2.205 12 T CB -2.582 66.329 68.868 0.072 0.000 1.872 12 T HN 0.382 nan 8.240 nan 0.000 0.961 13 Y N 0.424 120.693 120.300 -0.051 0.000 2.421 13 Y HA 0.611 5.161 4.550 -0.001 0.000 0.339 13 Y C -0.649 175.155 175.900 -0.159 0.000 0.996 13 Y CA -1.128 56.877 58.100 -0.159 0.000 1.046 13 Y CB 1.982 40.247 38.460 -0.325 0.000 1.226 13 Y HN 0.469 nan 8.280 nan 0.000 0.445 14 E N 6.153 125.864 120.200 -0.814 0.000 2.145 14 E HA 0.344 4.693 4.350 -0.000 0.000 0.270 14 E C -1.552 174.565 176.600 -0.804 0.000 0.906 14 E CA -0.681 55.413 56.400 -0.509 0.000 0.761 14 E CB 0.761 30.280 29.700 -0.301 0.000 1.116 14 E HN 0.548 nan 8.360 nan 0.000 0.408 15 F N 3.654 123.369 119.950 -0.392 0.000 2.484 15 F HA 0.148 4.675 4.527 -0.000 0.000 0.360 15 F C 1.411 177.116 175.800 -0.159 0.000 1.101 15 F CA -0.005 57.876 58.000 -0.199 0.000 1.251 15 F CB 0.970 39.969 39.000 -0.000 0.000 1.132 15 F HN 0.566 nan 8.300 nan 0.000 0.570 16 K N 0.320 120.740 120.400 0.035 0.000 2.103 16 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 16 K C 0.115 176.767 176.600 0.086 0.000 1.052 16 K CA 0.999 57.301 56.287 0.026 0.000 0.945 16 K CB -0.005 32.500 32.500 0.010 0.000 0.722 16 K HN 0.384 nan 8.250 nan 0.000 0.443 17 D N 0.052 120.546 120.400 0.158 0.000 2.454 17 D HA 0.114 4.753 4.640 -0.000 0.000 0.225 17 D C 0.015 176.387 176.300 0.119 0.000 1.081 17 D CA -0.206 53.868 54.000 0.124 0.000 0.864 17 D CB 1.017 41.892 40.800 0.126 0.000 1.040 17 D HN -0.247 nan 8.370 nan 0.000 0.517 18 K N 1.913 122.351 120.400 0.063 0.000 2.103 18 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 18 K C 1.435 178.007 176.600 -0.046 0.000 1.048 18 K CA 0.884 57.170 56.287 -0.001 0.000 0.930 18 K CB -0.025 32.476 32.500 0.001 0.000 0.716 18 K HN 0.364 nan 8.250 nan 0.000 0.444 19 N N 0.482 119.189 118.700 0.011 0.000 2.364 19 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 19 N C 1.487 177.045 175.510 0.081 0.000 1.022 19 N CA 0.661 53.736 53.050 0.042 0.000 0.883 19 N CB -0.144 38.378 38.487 0.058 0.000 0.965 19 N HN 0.088 nan 8.380 nan 0.000 0.438 20 L N 0.730 121.977 121.223 0.040 0.000 2.072 20 L HA 0.004 4.343 4.340 -0.000 0.000 0.205 20 L C 1.981 178.751 176.870 -0.167 0.000 1.079 20 L CA 1.113 55.976 54.840 0.038 0.000 0.752 20 L CB -0.808 41.313 42.059 0.103 0.000 0.906 20 L HN 0.047 nan 8.230 nan 0.000 0.436 21 L N -0.470 120.443 121.223 -0.516 0.000 2.056 21 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 21 L C 2.345 179.048 176.870 -0.278 0.000 1.078 21 L CA 1.777 56.172 54.840 -0.741 0.000 0.749 21 L CB -0.580 40.837 42.059 -1.070 0.000 0.901 21 L HN 0.287 nan 8.230 nan 0.000 0.433 22 I N -1.032 119.456 120.570 -0.135 0.000 2.208 22 I HA -0.368 3.802 4.170 -0.000 0.000 0.245 22 I C 2.469 178.640 176.117 0.091 0.000 1.097 22 I CA 1.675 62.966 61.300 -0.015 0.000 1.363 22 I CB -0.475 37.541 38.000 0.026 0.000 1.051 22 I HN 0.463 nan 8.210 nan 0.000 0.413 23 H N 0.589 119.675 119.070 0.027 0.000 2.319 23 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 23 H C 2.330 177.581 175.328 -0.128 0.000 1.092 23 H CA 1.342 57.358 56.048 -0.053 0.000 1.302 23 H CB 0.164 29.868 29.762 -0.097 0.000 1.373 23 H HN 0.360 nan 8.280 nan 0.000 0.497 24 A N 0.391 123.225 122.820 0.023 0.000 1.972 24 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 24 A C 2.112 179.684 177.584 -0.020 0.000 1.169 24 A CA 1.171 53.180 52.037 -0.047 0.000 0.635 24 A CB -0.424 18.522 19.000 -0.091 0.000 0.810 24 A HN 0.449 nan 8.150 nan 0.000 0.446 25 L N -0.031 121.181 121.223 -0.019 0.000 2.611 25 L HA 0.072 4.411 4.340 -0.000 0.000 0.229 25 L C -0.036 176.826 176.870 -0.014 0.000 1.137 25 L CA -0.046 54.788 54.840 -0.010 0.000 0.901 25 L CB -0.016 42.033 42.059 -0.018 0.000 1.098 25 L HN 0.086 nan 8.230 nan 0.000 0.456 26 T N 0.011 114.574 114.554 0.014 0.000 2.811 26 T HA 0.114 4.464 4.350 -0.000 0.000 0.309 26 T C 0.093 174.843 174.700 0.084 0.000 1.005 26 T CA -0.276 61.835 62.100 0.018 0.000 0.955 26 T CB 0.067 69.010 68.868 0.125 0.000 0.970 26 T HN 0.127 nan 8.240 nan 0.000 0.496 27 H N 3.312 122.387 119.070 0.009 0.000 2.771 27 H HA 0.029 4.585 4.556 -0.000 0.000 0.364 27 H C 1.222 176.618 175.328 0.113 0.000 1.133 27 H CA 0.016 56.096 56.048 0.053 0.000 1.423 27 H CB 0.993 30.783 29.762 0.046 0.000 1.425 27 H HN 0.557 nan 8.280 nan 0.000 0.606 28 K N 1.190 121.245 120.400 -0.574 0.000 2.211 28 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 28 K C 1.859 178.397 176.600 -0.104 0.000 1.047 28 K CA 1.628 57.736 56.287 -0.299 0.000 0.935 28 K CB -0.130 32.177 32.500 -0.321 0.000 0.728 28 K HN 0.446 nan 8.250 nan 0.000 0.452 29 S N -0.328 115.363 115.700 -0.015 0.000 2.481 29 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 29 S C 1.729 176.466 174.600 0.229 0.000 0.996 29 S CA 0.111 58.423 58.200 0.186 0.000 0.942 29 S CB -0.542 62.868 63.200 0.350 0.000 0.768 29 S HN 0.348 nan 8.310 nan 0.000 0.520 30 F N 2.176 122.191 119.950 0.108 0.000 2.060 30 F HA 0.341 4.868 4.527 -0.000 0.000 0.295 30 F C 0.976 176.817 175.800 0.069 0.000 1.120 30 F CA 0.906 58.964 58.000 0.097 0.000 1.205 30 F CB 0.059 39.130 39.000 0.118 0.000 0.986 30 F HN 0.110 nan 8.300 nan 0.000 0.470 31 K N 0.235 120.725 120.400 0.150 0.000 2.525 31 K HA 0.253 4.573 4.320 -0.000 0.000 0.254 31 K C -1.320 175.331 176.600 0.084 0.000 0.934 31 K CA -0.966 55.334 56.287 0.021 0.000 0.802 31 K CB 1.880 34.447 32.500 0.112 0.000 1.295 31 K HN -0.236 nan 8.250 nan 0.000 0.433 32 K N 1.317 121.733 120.400 0.028 0.000 2.412 32 K HA 0.085 4.404 4.320 -0.000 0.000 0.281 32 K C -0.501 176.144 176.600 0.075 0.000 1.027 32 K CA 1.011 57.321 56.287 0.038 0.000 0.989 32 K CB 0.287 32.792 32.500 0.008 0.000 0.935 32 K HN 0.671 nan 8.250 nan 0.000 0.475 33 S N 2.081 117.827 115.700 0.077 0.000 3.561 33 S HA -0.246 4.224 4.470 -0.000 0.000 0.318 33 S C -0.938 173.771 174.600 0.181 0.000 1.181 33 S CA 1.240 59.498 58.200 0.095 0.000 0.916 33 S CB -1.959 61.286 63.200 0.074 0.000 0.966 33 S HN 0.669 nan 8.310 nan 0.000 0.550 34 Y N 1.573 121.889 120.300 0.027 0.000 2.294 34 Y HA 0.518 5.068 4.550 -0.000 0.000 0.329 34 Y C -0.629 175.316 175.900 0.074 0.000 1.135 34 Y CA -0.482 57.627 58.100 0.016 0.000 1.213 34 Y CB 0.672 39.100 38.460 -0.053 0.000 1.141 34 Y HN 0.428 nan 8.280 nan 0.000 0.446 35 N N 0.980 119.589 118.700 -0.151 0.000 3.106 35 N HA 0.235 4.975 4.740 -0.000 0.000 0.253 35 N C -0.838 174.655 175.510 -0.028 0.000 1.506 35 N CA -0.800 52.221 53.050 -0.049 0.000 0.876 35 N CB 0.319 38.798 38.487 -0.013 0.000 1.452 35 N HN 0.270 nan 8.380 nan 0.000 0.542 36 N N -0.685 118.004 118.700 -0.019 0.000 2.383 36 N HA -0.009 4.730 4.740 -0.000 0.000 0.192 36 N C 0.118 175.599 175.510 -0.048 0.000 1.141 36 N CA 0.299 53.317 53.050 -0.053 0.000 0.851 36 N CB -0.110 38.369 38.487 -0.014 0.000 0.976 36 N HN 0.574 nan 8.380 nan 0.000 0.465 37 E N 1.059 121.235 120.200 -0.039 0.000 2.085 37 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 37 E C 1.410 178.017 176.600 0.012 0.000 0.994 37 E CA 0.908 57.301 56.400 -0.012 0.000 0.801 37 E CB -0.006 29.677 29.700 -0.028 0.000 0.743 37 E HN 0.407 nan 8.360 nan 0.000 0.453 38 R N 0.424 120.908 120.500 -0.028 0.000 2.090 38 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 38 R C 2.601 178.937 176.300 0.059 0.000 1.110 38 R CA 0.420 56.527 56.100 0.011 0.000 0.973 38 R CB -0.648 29.624 30.300 -0.046 0.000 0.869 38 R HN 0.232 nan 8.270 nan 0.000 0.440 39 L N 0.977 122.168 121.223 -0.053 0.000 2.141 39 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 39 L C 2.680 179.552 176.870 0.003 0.000 1.094 39 L CA 1.070 55.878 54.840 -0.053 0.000 0.763 39 L CB -0.363 41.611 42.059 -0.143 0.000 0.908 39 L HN 0.168 nan 8.230 nan 0.000 0.437 40 E N 0.491 120.709 120.200 0.028 0.000 2.072 40 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 40 E C 2.149 178.800 176.600 0.085 0.000 0.985 40 E CA 1.383 57.815 56.400 0.053 0.000 0.801 40 E CB -0.149 29.591 29.700 0.067 0.000 0.750 40 E HN 0.424 nan 8.360 nan 0.000 0.452 41 F N 1.297 121.235 119.950 -0.021 0.000 2.102 41 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 41 F C 2.203 177.990 175.800 -0.022 0.000 1.105 41 F CA 1.441 59.431 58.000 -0.016 0.000 1.239 41 F CB -0.465 38.521 39.000 -0.023 0.000 0.991 41 F HN 0.132 nan 8.300 nan 0.000 0.474 42 L N 0.843 122.007 121.223 -0.098 0.000 2.027 42 L HA 0.104 4.444 4.340 -0.000 0.000 0.206 42 L C 2.501 179.255 176.870 -0.194 0.000 1.074 42 L CA 2.202 56.923 54.840 -0.198 0.000 0.745 42 L CB -1.620 40.425 42.059 -0.023 0.000 0.898 42 L HN 0.224 nan 8.230 nan 0.000 0.433 43 G N -1.028 107.714 108.800 -0.097 0.000 2.440 43 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.218 43 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.218 43 G C 1.315 176.178 174.900 -0.061 0.000 1.154 43 G CA 1.017 46.074 45.100 -0.072 0.000 0.767 43 G HN 0.522 nan 8.290 nan 0.000 0.552 44 D N 0.541 120.906 120.400 -0.058 0.000 2.133 44 D HA -0.037 4.603 4.640 -0.000 0.000 0.195 44 D C 2.666 178.919 176.300 -0.078 0.000 0.997 44 D CA 1.650 55.638 54.000 -0.021 0.000 0.840 44 D CB -0.267 40.506 40.800 -0.045 0.000 0.947 44 D HN 0.271 nan 8.370 nan 0.000 0.452 45 A N -0.389 122.311 122.820 -0.200 0.000 1.929 45 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 45 A C 2.444 179.955 177.584 -0.121 0.000 1.176 45 A CA 1.237 53.153 52.037 -0.202 0.000 0.628 45 A CB -0.640 18.163 19.000 -0.328 0.000 0.816 45 A HN 0.215 nan 8.150 nan 0.000 0.444 46 V N 0.182 120.023 119.914 -0.122 0.000 2.255 46 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 46 V C 2.558 178.703 176.094 0.086 0.000 1.051 46 V CA 2.121 64.408 62.300 -0.021 0.000 1.018 46 V CB -0.850 30.926 31.823 -0.078 0.000 0.641 46 V HN 0.572 nan 8.190 nan 0.000 0.445 47 L N -0.284 120.970 121.223 0.052 0.000 2.083 47 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 47 L C 2.337 179.275 176.870 0.114 0.000 1.083 47 L CA 1.440 56.343 54.840 0.106 0.000 0.752 47 L CB -0.712 41.459 42.059 0.188 0.000 0.899 47 L HN 0.319 nan 8.230 nan 0.000 0.433 48 D N -0.123 120.315 120.400 0.064 0.000 2.123 48 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 48 D C 2.017 178.347 176.300 0.051 0.000 0.992 48 D CA 1.130 55.150 54.000 0.033 0.000 0.833 48 D CB -0.054 40.734 40.800 -0.019 0.000 0.954 48 D HN 0.113 nan 8.370 nan 0.000 0.455 49 L N 0.169 121.431 121.223 0.065 0.000 2.072 49 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 49 L C 2.197 179.202 176.870 0.224 0.000 1.079 49 L CA 1.126 56.019 54.840 0.088 0.000 0.752 49 L CB -0.479 41.573 42.059 -0.013 0.000 0.906 49 L HN -0.120 nan 8.230 nan 0.000 0.436 50 V N -1.006 119.075 119.914 0.279 0.000 2.287 50 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 50 V C 2.474 178.688 176.094 0.200 0.000 1.053 50 V CA 1.895 64.331 62.300 0.227 0.000 1.027 50 V CB -0.605 31.268 31.823 0.083 0.000 0.646 50 V HN 0.342 nan 8.190 nan 0.000 0.447 51 V N 0.566 120.576 119.914 0.159 0.000 2.379 51 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 51 V C 2.625 178.843 176.094 0.206 0.000 1.044 51 V CA 1.918 64.321 62.300 0.172 0.000 1.036 51 V CB -1.289 30.600 31.823 0.110 0.000 0.664 51 V HN 0.599 nan 8.190 nan 0.000 0.453 52 G N -0.582 108.300 108.800 0.135 0.000 2.440 52 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 52 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 52 G C 1.534 176.519 174.900 0.142 0.000 1.154 52 G CA 1.031 46.193 45.100 0.103 0.000 0.767 52 G HN 0.557 nan 8.290 nan 0.000 0.552 53 E N -0.628 119.665 120.200 0.154 0.000 2.051 53 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 53 E C 2.089 178.871 176.600 0.304 0.000 0.991 53 E CA 0.913 57.406 56.400 0.156 0.000 0.799 53 E CB -0.320 29.505 29.700 0.208 0.000 0.748 53 E HN 0.539 nan 8.360 nan 0.000 0.449 54 Y N 1.106 121.539 120.300 0.221 0.000 2.165 54 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 54 Y C 1.882 177.937 175.900 0.259 0.000 1.155 54 Y CA 1.639 59.886 58.100 0.244 0.000 1.164 54 Y CB -0.145 38.421 38.460 0.177 0.000 0.978 54 Y HN 0.033 nan 8.280 nan 0.000 0.513 55 L N -1.219 120.144 121.223 0.235 0.000 2.109 55 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 55 L C 2.320 179.288 176.870 0.163 0.000 1.086 55 L CA 1.208 56.139 54.840 0.153 0.000 0.760 55 L CB -0.693 41.426 42.059 0.100 0.000 0.910 55 L HN 0.313 nan 8.230 nan 0.000 0.437 56 F N 0.318 120.250 119.950 -0.029 0.000 2.095 56 F HA -0.290 4.237 4.527 -0.001 0.000 0.298 56 F C 2.766 178.498 175.800 -0.113 0.000 1.104 56 F CA 1.803 59.736 58.000 -0.111 0.000 1.232 56 F CB -0.186 38.675 39.000 -0.232 0.000 0.987 56 F HN 0.131 nan 8.300 nan 0.000 0.475 57 H N 0.094 119.299 119.070 0.225 0.000 2.363 57 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 57 H C 2.224 177.503 175.328 -0.082 0.000 1.074 57 H CA 1.635 57.721 56.048 0.062 0.000 1.354 57 H CB -0.597 29.235 29.762 0.115 0.000 1.397 57 H HN 0.319 nan 8.280 nan 0.000 0.516 58 K N 0.417 120.805 120.400 -0.020 0.000 2.148 58 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 58 K C 0.705 177.156 176.600 -0.248 0.000 1.050 58 K CA 1.024 57.198 56.287 -0.187 0.000 0.942 58 K CB 0.027 32.298 32.500 -0.381 0.000 0.724 58 K HN 0.088 nan 8.250 nan 0.000 0.446 59 F N -0.175 119.680 119.950 -0.158 0.000 2.647 59 F HA 0.316 4.843 4.527 0.000 0.000 0.300 59 F C 1.577 177.265 175.800 -0.187 0.000 1.106 59 F CA -0.246 57.669 58.000 -0.141 0.000 1.313 59 F CB 0.555 39.487 39.000 -0.113 0.000 1.007 59 F HN 0.043 nan 8.300 nan 0.000 0.536 60 A N 0.641 123.390 122.820 -0.118 0.000 1.873 60 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 60 A C 1.882 179.379 177.584 -0.144 0.000 1.193 60 A CA 1.381 53.278 52.037 -0.233 0.000 0.629 60 A CB -0.352 18.506 19.000 -0.237 0.000 0.826 60 A HN 0.294 nan 8.150 nan 0.000 0.447 61 K N 0.098 120.436 120.400 -0.104 0.000 2.911 61 K HA 0.108 4.427 4.320 -0.000 0.000 0.239 61 K C -0.910 175.656 176.600 -0.056 0.000 1.090 61 K CA 0.145 56.386 56.287 -0.077 0.000 1.225 61 K CB -0.137 32.320 32.500 -0.071 0.000 1.087 61 K HN 0.328 nan 8.250 nan 0.000 0.464 62 D N -0.002 120.378 120.400 -0.033 0.000 2.336 62 D HA 0.210 4.850 4.640 -0.000 0.000 0.248 62 D C 0.529 176.841 176.300 0.020 0.000 1.326 62 D CA -0.386 53.619 54.000 0.009 0.000 0.973 62 D CB 1.171 42.004 40.800 0.055 0.000 1.255 62 D HN 0.081 nan 8.370 nan 0.000 0.558 63 A N 3.505 126.325 122.820 -0.001 0.000 2.024 63 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 63 A C 1.009 178.595 177.584 0.003 0.000 1.164 63 A CA 1.008 53.041 52.037 -0.007 0.000 0.643 63 A CB -0.131 18.862 19.000 -0.011 0.000 0.806 63 A HN 0.455 nan 8.150 nan 0.000 0.451 64 E N -0.599 119.613 120.200 0.019 0.000 2.343 64 E HA 0.479 4.828 4.350 -0.000 0.000 0.269 64 E C 0.126 176.750 176.600 0.039 0.000 1.047 64 E CA 0.711 57.124 56.400 0.022 0.000 0.874 64 E CB 0.973 30.689 29.700 0.027 0.000 1.033 64 E HN 0.704 nan 8.360 nan 0.000 0.409 65 G N 2.088 110.888 108.800 0.000 0.000 2.653 65 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.656 65 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.656 65 G C -1.487 173.347 174.900 -0.110 0.000 1.419 65 G CA -0.934 44.134 45.100 -0.053 0.000 0.862 65 G HN 0.436 nan 8.290 nan 0.000 0.639 66 D N 2.067 122.381 120.400 -0.145 0.000 2.454 66 D HA 0.421 5.061 4.640 -0.000 0.000 0.225 66 D C 1.803 177.983 176.300 -0.199 0.000 1.081 66 D CA -0.736 53.185 54.000 -0.131 0.000 0.864 66 D CB 0.857 41.601 40.800 -0.093 0.000 1.040 66 D HN 0.278 nan 8.370 nan 0.000 0.517 67 L N 2.153 123.259 121.223 -0.195 0.000 2.201 67 L HA -0.083 4.256 4.340 -0.000 0.000 0.212 67 L C 2.221 179.010 176.870 -0.136 0.000 1.105 67 L CA 0.414 55.124 54.840 -0.215 0.000 0.775 67 L CB -0.326 41.652 42.059 -0.135 0.000 0.913 67 L HN 0.318 nan 8.230 nan 0.000 0.440 68 S N 0.112 115.753 115.700 -0.099 0.000 2.368 68 S HA -0.213 4.256 4.470 -0.000 0.000 0.224 68 S C 2.085 176.632 174.600 -0.088 0.000 1.029 68 S CA 1.480 59.635 58.200 -0.076 0.000 0.988 68 S CB 0.015 63.179 63.200 -0.059 0.000 0.838 68 S HN 0.335 nan 8.310 nan 0.000 0.462 69 K N 0.426 120.767 120.400 -0.099 0.000 2.062 69 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 69 K C 2.105 178.638 176.600 -0.112 0.000 1.051 69 K CA 1.107 57.337 56.287 -0.096 0.000 0.941 69 K CB -0.255 32.192 32.500 -0.088 0.000 0.719 69 K HN 0.357 nan 8.250 nan 0.000 0.440 70 L N 0.625 121.760 121.223 -0.147 0.000 2.079 70 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 70 L C 2.821 179.628 176.870 -0.105 0.000 1.081 70 L CA 1.390 56.140 54.840 -0.149 0.000 0.752 70 L CB -0.408 41.488 42.059 -0.270 0.000 0.896 70 L HN 0.266 nan 8.230 nan 0.000 0.433 71 R N 0.330 120.774 120.500 -0.093 0.000 2.066 71 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 71 R C 2.387 178.620 176.300 -0.111 0.000 1.131 71 R CA 1.328 57.387 56.100 -0.068 0.000 0.955 71 R CB -0.263 30.010 30.300 -0.045 0.000 0.851 71 R HN 0.293 nan 8.270 nan 0.000 0.432 72 A N 0.839 123.590 122.820 -0.115 0.000 1.940 72 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 72 A C 2.347 179.829 177.584 -0.169 0.000 1.176 72 A CA 1.804 53.760 52.037 -0.136 0.000 0.631 72 A CB -0.813 18.124 19.000 -0.105 0.000 0.814 72 A HN 0.566 nan 8.150 nan 0.000 0.446 73 A N -0.832 121.895 122.820 -0.156 0.000 2.015 73 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 73 A C 2.077 179.494 177.584 -0.279 0.000 1.163 73 A CA 1.364 53.292 52.037 -0.182 0.000 0.646 73 A CB -0.386 18.528 19.000 -0.143 0.000 0.806 73 A HN 0.477 nan 8.150 nan 0.000 0.448 74 L N -0.716 120.348 121.223 -0.265 0.000 2.249 74 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 74 L C 1.887 178.557 176.870 -0.333 0.000 1.090 74 L CA 0.878 55.527 54.840 -0.319 0.000 0.802 74 L CB 0.200 42.154 42.059 -0.175 0.000 0.947 74 L HN 0.364 nan 8.230 nan 0.000 0.453 75 V N -2.589 117.076 119.914 -0.415 0.000 3.271 75 V HA 0.217 4.337 4.120 -0.000 0.000 0.327 75 V C 0.429 175.899 176.094 -1.040 0.000 1.389 75 V CA -0.677 61.083 62.300 -0.901 0.000 1.156 75 V CB -1.229 30.338 31.823 -0.427 0.000 1.103 75 V HN 0.442 nan 8.190 nan 0.000 0.453 76 N N 0.145 118.481 118.700 -0.608 0.000 2.381 76 N HA 0.055 4.794 4.740 -0.000 0.000 0.254 76 N C 1.064 176.369 175.510 -0.342 0.000 1.264 76 N CA 0.270 53.088 53.050 -0.388 0.000 0.942 76 N CB 0.489 38.844 38.487 -0.220 0.000 1.190 76 N HN 0.413 nan 8.380 nan 0.000 0.495 77 E N -0.071 120.037 120.200 -0.154 0.000 2.130 77 E HA -0.330 4.019 4.350 -0.000 0.000 0.196 77 E C 1.372 177.994 176.600 0.037 0.000 0.998 77 E CA 1.291 57.676 56.400 -0.024 0.000 0.806 77 E CB -0.001 29.703 29.700 0.007 0.000 0.738 77 E HN 0.683 nan 8.360 nan 0.000 0.459 78 K N -0.104 120.303 120.400 0.012 0.000 2.057 78 K HA -0.092 4.227 4.320 -0.000 0.000 0.206 78 K C 2.237 178.921 176.600 0.140 0.000 1.050 78 K CA 1.534 57.859 56.287 0.064 0.000 0.935 78 K CB 0.032 32.556 32.500 0.040 0.000 0.715 78 K HN 0.020 nan 8.250 nan 0.000 0.439 79 S N 0.470 116.239 115.700 0.116 0.000 2.355 79 S HA -0.067 4.403 4.470 -0.000 0.000 0.222 79 S C 1.632 176.522 174.600 0.483 0.000 1.031 79 S CA 0.886 59.272 58.200 0.311 0.000 0.993 79 S CB -0.305 62.882 63.200 -0.023 0.000 0.859 79 S HN 0.211 nan 8.310 nan 0.000 0.453 80 F N 2.045 122.064 119.950 0.116 0.000 2.216 80 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 80 F C 2.566 178.417 175.800 0.085 0.000 1.085 80 F CA 0.037 58.093 58.000 0.094 0.000 1.326 80 F CB -1.302 37.729 39.000 0.053 0.000 1.027 80 F HN 0.193 nan 8.300 nan 0.000 0.497 81 A N -0.466 122.515 122.820 0.268 0.000 1.968 81 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 81 A C 2.337 180.000 177.584 0.132 0.000 1.169 81 A CA 1.521 53.654 52.037 0.160 0.000 0.638 81 A CB -0.605 18.467 19.000 0.119 0.000 0.812 81 A HN 0.333 nan 8.150 nan 0.000 0.446 82 K N -0.061 120.437 120.400 0.164 0.000 2.025 82 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 82 K C 1.788 178.427 176.600 0.066 0.000 1.049 82 K CA 1.464 57.814 56.287 0.105 0.000 0.933 82 K CB -0.317 32.256 32.500 0.122 0.000 0.714 82 K HN 0.460 nan 8.250 nan 0.000 0.438 83 I N 1.287 121.931 120.570 0.123 0.000 2.163 83 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 83 I C 2.551 178.686 176.117 0.031 0.000 1.085 83 I CA 1.330 62.666 61.300 0.060 0.000 1.347 83 I CB -0.449 37.603 38.000 0.087 0.000 1.044 83 I HN 0.285 nan 8.210 nan 0.000 0.408 84 A N 0.919 123.768 122.820 0.048 0.000 1.908 84 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 84 A C 2.061 179.675 177.584 0.050 0.000 1.181 84 A CA 1.959 54.020 52.037 0.040 0.000 0.627 84 A CB -0.704 18.327 19.000 0.052 0.000 0.818 84 A HN 0.433 nan 8.150 nan 0.000 0.445 85 N N 0.403 119.131 118.700 0.048 0.000 2.309 85 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 85 N C 2.008 177.536 175.510 0.029 0.000 1.018 85 N CA 1.610 54.683 53.050 0.038 0.000 0.876 85 N CB -0.345 38.160 38.487 0.030 0.000 0.972 85 N HN 0.679 nan 8.380 nan 0.000 0.434 86 S N 0.305 116.015 115.700 0.016 0.000 2.423 86 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 86 S C 1.751 176.367 174.600 0.026 0.000 1.014 86 S CA 0.491 58.693 58.200 0.004 0.000 0.965 86 S CB -0.362 62.822 63.200 -0.026 0.000 0.785 86 S HN 0.249 nan 8.310 nan 0.000 0.495 87 L N 1.146 122.393 121.223 0.041 0.000 2.592 87 L HA 0.302 4.642 4.340 -0.000 0.000 0.227 87 L C 0.051 177.011 176.870 0.150 0.000 1.127 87 L CA -0.085 54.794 54.840 0.064 0.000 0.884 87 L CB -1.089 40.990 42.059 0.033 0.000 1.065 87 L HN 0.319 nan 8.230 nan 0.000 0.457 88 N N -0.445 118.334 118.700 0.132 0.000 2.721 88 N HA -0.232 4.507 4.740 -0.000 0.000 0.249 88 N C 1.105 176.758 175.510 0.238 0.000 1.072 88 N CA 0.004 53.144 53.050 0.149 0.000 0.710 88 N CB -1.149 37.428 38.487 0.150 0.000 0.993 88 N HN 0.331 nan 8.380 nan 0.000 0.547 89 L N -0.688 120.658 121.223 0.205 0.000 2.129 89 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 89 L C 2.741 179.706 176.870 0.159 0.000 1.087 89 L CA 1.818 56.800 54.840 0.236 0.000 0.757 89 L CB -0.696 41.435 42.059 0.119 0.000 0.896 89 L HN 0.601 nan 8.230 nan 0.000 0.434 90 G N -0.190 108.648 108.800 0.063 0.000 2.475 90 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 90 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 90 G C 1.069 175.927 174.900 -0.070 0.000 1.125 90 G CA 1.016 46.114 45.100 -0.003 0.000 0.755 90 G HN 0.365 nan 8.290 nan 0.000 0.565 91 D N -0.124 120.177 120.400 -0.164 0.000 2.269 91 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 91 D C 1.599 177.581 176.300 -0.530 0.000 0.963 91 D CA 0.505 54.258 54.000 -0.413 0.000 0.864 91 D CB -0.142 40.244 40.800 -0.690 0.000 0.936 91 D HN 0.458 nan 8.370 nan 0.000 0.505 92 F N 0.155 120.084 119.950 -0.036 0.000 2.717 92 F HA 0.287 4.813 4.527 -0.001 0.000 0.297 92 F C 1.047 176.801 175.800 -0.077 0.000 1.113 92 F CA -0.450 57.520 58.000 -0.050 0.000 1.319 92 F CB 0.188 39.164 39.000 -0.039 0.000 1.097 92 F HN -0.248 nan 8.300 nan 0.000 0.595 93 I N 2.388 122.998 120.570 0.067 0.000 2.533 93 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 93 I C -0.227 175.831 176.117 -0.098 0.000 1.109 93 I CA 0.064 61.363 61.300 -0.002 0.000 1.412 93 I CB 0.434 38.438 38.000 0.006 0.000 1.396 93 I HN -0.110 nan 8.210 nan 0.000 0.543 94 L N 8.594 129.686 121.223 -0.218 0.000 2.281 94 L HA 0.473 4.813 4.340 -0.000 0.000 0.285 94 L C 0.119 176.777 176.870 -0.353 0.000 1.074 94 L CA -0.041 54.478 54.840 -0.535 0.000 0.817 94 L CB 0.324 41.706 42.059 -1.128 0.000 1.168 94 L HN 0.656 nan 8.230 nan 0.000 0.434 95 M N 1.299 120.858 119.600 -0.068 0.000 2.622 95 M HA 0.551 5.031 4.480 -0.000 0.000 0.276 95 M C -0.281 176.249 176.300 0.384 0.000 1.265 95 M CA -0.799 54.644 55.300 0.238 0.000 0.850 95 M CB 2.154 34.789 32.600 0.058 0.000 1.720 95 M HN 0.404 nan 8.290 nan 0.000 0.465 96 S N 0.540 116.445 115.700 0.340 0.000 2.580 96 S HA 0.235 4.705 4.470 -0.000 0.000 0.266 96 S C 0.921 175.600 174.600 0.132 0.000 1.354 96 S CA -0.407 57.922 58.200 0.215 0.000 1.008 96 S CB 0.889 64.174 63.200 0.142 0.000 0.898 96 S HN 0.594 nan 8.310 nan 0.000 0.555 97 V N 2.152 122.120 119.914 0.090 0.000 2.287 97 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 97 V C 2.996 179.116 176.094 0.043 0.000 1.053 97 V CA 2.401 64.735 62.300 0.057 0.000 1.027 97 V CB -1.882 29.963 31.823 0.038 0.000 0.646 97 V HN 1.030 nan 8.190 nan 0.000 0.447 98 A N -0.110 122.736 122.820 0.044 0.000 1.902 98 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 98 A C 2.204 179.808 177.584 0.034 0.000 1.181 98 A CA 2.132 54.190 52.037 0.035 0.000 0.623 98 A CB -0.542 18.481 19.000 0.037 0.000 0.818 98 A HN 0.555 nan 8.150 nan 0.000 0.443 99 E N 0.320 120.549 120.200 0.048 0.000 2.110 99 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 99 E C 1.901 178.493 176.600 -0.013 0.000 0.988 99 E CA 1.683 58.095 56.400 0.021 0.000 0.804 99 E CB -0.276 29.439 29.700 0.025 0.000 0.745 99 E HN 0.705 nan 8.360 nan 0.000 0.458 100 E N -0.161 120.040 120.200 0.002 0.000 2.051 100 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 100 E C 1.839 178.434 176.600 -0.007 0.000 0.991 100 E CA 1.143 57.537 56.400 -0.010 0.000 0.799 100 E CB -0.198 29.503 29.700 0.002 0.000 0.748 100 E HN 0.264 nan 8.360 nan 0.000 0.449 101 N N 1.175 119.878 118.700 0.004 0.000 2.205 101 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 101 N C 1.040 176.550 175.510 0.001 0.000 1.015 101 N CA 0.750 53.803 53.050 0.004 0.000 0.862 101 N CB -0.249 38.244 38.487 0.009 0.000 0.986 101 N HN 0.103 nan 8.380 nan 0.000 0.429 102 N N 0.048 118.749 118.700 0.001 0.000 2.434 102 N HA 0.102 4.842 4.740 -0.000 0.000 0.196 102 N C 0.611 176.117 175.510 -0.008 0.000 1.183 102 N CA 0.557 53.607 53.050 0.001 0.000 0.849 102 N CB 0.088 38.580 38.487 0.008 0.000 0.992 102 N HN 0.284 nan 8.380 nan 0.000 0.460 103 G N -0.157 108.634 108.800 -0.014 0.000 2.160 103 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 103 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 103 G C 1.139 176.018 174.900 -0.034 0.000 1.022 103 G CA 0.307 45.395 45.100 -0.019 0.000 0.741 103 G HN 0.463 nan 8.290 nan 0.000 0.508 104 G N 0.012 108.778 108.800 -0.057 0.000 2.432 104 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 104 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 104 G C 1.581 176.423 174.900 -0.096 0.000 1.135 104 G CA 1.482 46.516 45.100 -0.109 0.000 0.767 104 G HN 0.616 nan 8.290 nan 0.000 0.550 105 K N -0.078 120.282 120.400 -0.067 0.000 2.209 105 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 105 K C 2.006 178.589 176.600 -0.028 0.000 1.048 105 K CA 1.169 57.426 56.287 -0.050 0.000 0.940 105 K CB 0.049 32.521 32.500 -0.047 0.000 0.729 105 K HN 0.250 nan 8.250 nan 0.000 0.451 106 E N 0.069 120.255 120.200 -0.022 0.000 2.481 106 E HA 0.068 4.418 4.350 -0.000 0.000 0.198 106 E C -0.691 175.910 176.600 0.002 0.000 1.027 106 E CA 0.039 56.435 56.400 -0.006 0.000 0.900 106 E CB 0.545 30.242 29.700 -0.004 0.000 0.993 106 E HN 0.043 nan 8.360 nan 0.000 0.482 107 K N 1.810 122.206 120.400 -0.007 0.000 2.412 107 K HA 0.023 4.343 4.320 -0.000 0.000 0.284 107 K C -1.791 174.824 176.600 0.026 0.000 1.046 107 K CA -1.196 55.094 56.287 0.006 0.000 0.999 107 K CB 0.763 33.260 32.500 -0.005 0.000 0.941 107 K HN -0.063 nan 8.250 nan 0.000 0.474 108 P HA -0.186 nan 4.420 nan 0.000 0.220 108 P C 1.117 178.460 177.300 0.071 0.000 1.148 108 P CA 1.150 64.284 63.100 0.057 0.000 0.803 108 P CB 0.172 31.905 31.700 0.055 0.000 0.782 109 S N -0.636 115.101 115.700 0.063 0.000 2.383 109 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 109 S C 2.057 176.713 174.600 0.093 0.000 1.026 109 S CA 0.758 59.005 58.200 0.078 0.000 0.981 109 S CB -1.501 61.742 63.200 0.071 0.000 0.818 109 S HN 0.049 nan 8.310 nan 0.000 0.472 110 I N 1.182 121.798 120.570 0.077 0.000 2.286 110 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 110 I C 2.433 178.596 176.117 0.077 0.000 1.104 110 I CA 1.009 62.360 61.300 0.084 0.000 1.397 110 I CB -0.355 37.638 38.000 -0.012 0.000 1.072 110 I HN 0.279 nan 8.210 nan 0.000 0.417 111 L N -0.233 121.028 121.223 0.064 0.000 2.027 111 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 111 L C 2.775 179.698 176.870 0.088 0.000 1.074 111 L CA 1.500 56.381 54.840 0.068 0.000 0.745 111 L CB -0.623 41.475 42.059 0.065 0.000 0.898 111 L HN 0.218 nan 8.230 nan 0.000 0.433 112 S N -0.314 115.461 115.700 0.124 0.000 2.359 112 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 112 S C 1.695 176.387 174.600 0.152 0.000 1.035 112 S CA 1.775 60.088 58.200 0.189 0.000 1.018 112 S CB -0.269 63.068 63.200 0.227 0.000 0.876 112 S HN 0.384 nan 8.310 nan 0.000 0.448 113 D N 1.312 121.787 120.400 0.125 0.000 2.104 113 D HA -0.036 4.604 4.640 -0.000 0.000 0.194 113 D C 2.252 178.592 176.300 0.067 0.000 0.994 113 D CA 1.408 55.470 54.000 0.104 0.000 0.830 113 D CB -0.718 40.146 40.800 0.107 0.000 0.959 113 D HN 0.504 nan 8.370 nan 0.000 0.452 114 A N 0.651 123.508 122.820 0.062 0.000 1.902 114 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 114 A C 2.196 179.779 177.584 -0.002 0.000 1.181 114 A CA 1.078 53.135 52.037 0.034 0.000 0.623 114 A CB -0.764 18.264 19.000 0.045 0.000 0.818 114 A HN 0.251 nan 8.150 nan 0.000 0.443 115 L N 0.187 121.398 121.223 -0.021 0.000 2.012 115 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 115 L C 2.247 179.036 176.870 -0.136 0.000 1.073 115 L CA 2.534 57.314 54.840 -0.100 0.000 0.748 115 L CB -0.631 41.318 42.059 -0.182 0.000 0.891 115 L HN 0.534 nan 8.230 nan 0.000 0.431 116 E N -0.454 119.683 120.200 -0.104 0.000 2.085 116 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 116 E C 2.153 178.729 176.600 -0.040 0.000 0.994 116 E CA 1.178 57.536 56.400 -0.070 0.000 0.801 116 E CB -0.364 29.360 29.700 0.040 0.000 0.743 116 E HN 0.675 nan 8.360 nan 0.000 0.453 117 A N 1.127 123.936 122.820 -0.019 0.000 1.933 117 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 117 A C 2.153 179.725 177.584 -0.019 0.000 1.175 117 A CA 0.989 53.013 52.037 -0.022 0.000 0.628 117 A CB -0.523 18.463 19.000 -0.024 0.000 0.814 117 A HN 0.140 nan 8.150 nan 0.000 0.444 118 I N -0.112 120.448 120.570 -0.016 0.000 2.252 118 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 118 I C 2.107 178.250 176.117 0.043 0.000 1.102 118 I CA 0.834 62.154 61.300 0.034 0.000 1.385 118 I CB -0.254 37.759 38.000 0.021 0.000 1.064 118 I HN 0.237 nan 8.210 nan 0.000 0.414 119 I N 0.948 121.496 120.570 -0.035 0.000 2.252 119 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 119 I C 2.714 178.819 176.117 -0.021 0.000 1.102 119 I CA 1.710 62.971 61.300 -0.065 0.000 1.385 119 I CB -2.015 35.921 38.000 -0.108 0.000 1.064 119 I HN 0.224 nan 8.210 nan 0.000 0.414 120 G N 0.668 109.462 108.800 -0.009 0.000 2.418 120 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 120 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 120 G C 1.856 176.805 174.900 0.081 0.000 1.158 120 G CA 0.964 46.078 45.100 0.023 0.000 0.771 120 G HN 0.485 nan 8.290 nan 0.000 0.545 121 A N 0.697 123.562 122.820 0.076 0.000 1.933 121 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 121 A C 2.387 180.060 177.584 0.148 0.000 1.175 121 A CA 1.198 53.323 52.037 0.146 0.000 0.628 121 A CB -0.306 18.805 19.000 0.184 0.000 0.814 121 A HN 0.389 nan 8.150 nan 0.000 0.444 122 I N -1.310 119.258 120.570 -0.002 0.000 2.252 122 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 122 I C 2.494 178.450 176.117 -0.268 0.000 1.102 122 I CA 1.796 62.846 61.300 -0.416 0.000 1.385 122 I CB -0.555 37.036 38.000 -0.683 0.000 1.064 122 I HN 0.609 nan 8.210 nan 0.000 0.414 123 H N 1.494 120.466 119.070 -0.163 0.000 2.319 123 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 123 H C 2.200 177.513 175.328 -0.025 0.000 1.092 123 H CA 1.844 57.852 56.048 -0.066 0.000 1.302 123 H CB -0.140 29.625 29.762 0.005 0.000 1.373 123 H HN 0.171 nan 8.280 nan 0.000 0.497 124 L N -0.026 121.193 121.223 -0.007 0.000 2.012 124 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 124 L C 2.699 179.529 176.870 -0.066 0.000 1.073 124 L CA 2.062 56.885 54.840 -0.029 0.000 0.748 124 L CB -0.423 41.677 42.059 0.069 0.000 0.891 124 L HN 0.523 nan 8.230 nan 0.000 0.431 125 E N -0.328 119.843 120.200 -0.048 0.000 2.122 125 E HA -0.117 4.232 4.350 -0.000 0.000 0.190 125 E C 1.848 178.398 176.600 -0.084 0.000 0.977 125 E CA 0.982 57.364 56.400 -0.030 0.000 0.820 125 E CB 0.153 29.880 29.700 0.045 0.000 0.770 125 E HN 0.406 nan 8.360 nan 0.000 0.462 126 A N 0.139 122.845 122.820 -0.189 0.000 2.259 126 A HA 0.504 4.824 4.320 -0.000 0.000 0.213 126 A C 0.814 178.363 177.584 -0.058 0.000 1.209 126 A CA 0.634 52.575 52.037 -0.161 0.000 0.910 126 A CB 0.681 19.373 19.000 -0.514 0.000 0.946 126 A HN 0.401 nan 8.150 nan 0.000 0.497 127 G N -1.691 107.013 108.800 -0.160 0.000 2.619 127 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.686 127 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.686 127 G C 0.165 175.050 174.900 -0.025 0.000 1.256 127 G CA -0.099 44.914 45.100 -0.145 0.000 0.826 127 G HN 0.879 nan 8.290 nan 0.000 0.619 128 F N 1.075 121.016 119.950 -0.016 0.000 2.065 128 F HA -0.069 4.458 4.527 0.000 0.000 0.298 128 F C 2.494 178.368 175.800 0.124 0.000 1.112 128 F CA 2.927 61.060 58.000 0.221 0.000 1.212 128 F CB -0.165 38.968 39.000 0.222 0.000 0.975 128 F HN 0.653 nan 8.300 nan 0.000 0.476 129 E N -0.067 120.133 120.200 -0.000 0.000 2.085 129 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 129 E C 2.164 178.684 176.600 -0.134 0.000 0.994 129 E CA 1.906 58.240 56.400 -0.110 0.000 0.801 129 E CB -0.775 28.944 29.700 0.030 0.000 0.743 129 E HN 0.579 nan 8.360 nan 0.000 0.453 130 F N 0.473 120.315 119.950 -0.180 0.000 2.084 130 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 130 F C 2.271 177.909 175.800 -0.270 0.000 1.111 130 F CA 0.938 58.824 58.000 -0.189 0.000 1.224 130 F CB -0.107 38.790 39.000 -0.173 0.000 0.991 130 F HN 0.076 nan 8.300 nan 0.000 0.471 131 A N 0.213 123.003 122.820 -0.049 0.000 1.948 131 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 131 A C 2.183 179.639 177.584 -0.214 0.000 1.177 131 A CA 2.083 54.020 52.037 -0.167 0.000 0.636 131 A CB -0.900 18.030 19.000 -0.117 0.000 0.815 131 A HN 0.481 nan 8.150 nan 0.000 0.449 132 K N -0.896 119.274 120.400 -0.383 0.000 2.032 132 K HA -0.164 4.155 4.320 -0.000 0.000 0.209 132 K C 1.949 178.445 176.600 -0.172 0.000 1.048 132 K CA 1.980 58.047 56.287 -0.368 0.000 0.927 132 K CB -0.458 31.697 32.500 -0.575 0.000 0.712 132 K HN 0.418 nan 8.250 nan 0.000 0.441 133 T N 2.042 116.516 114.554 -0.133 0.000 2.746 133 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 133 T C 1.846 176.521 174.700 -0.042 0.000 1.039 133 T CA 1.157 63.208 62.100 -0.081 0.000 1.142 133 T CB -0.043 68.756 68.868 -0.115 0.000 0.866 133 T HN 0.150 nan 8.240 nan 0.000 0.444 134 I N 1.631 122.191 120.570 -0.016 0.000 2.202 134 I HA -0.095 4.075 4.170 -0.000 0.000 0.242 134 I C 2.908 178.993 176.117 -0.053 0.000 1.091 134 I CA 1.158 62.449 61.300 -0.015 0.000 1.368 134 I CB -1.572 36.400 38.000 -0.046 0.000 1.058 134 I HN 0.188 nan 8.210 nan 0.000 0.410 135 A N 0.867 123.636 122.820 -0.085 0.000 1.898 135 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 135 A C 2.394 179.934 177.584 -0.073 0.000 1.181 135 A CA 1.162 53.144 52.037 -0.092 0.000 0.620 135 A CB -0.804 18.134 19.000 -0.103 0.000 0.819 135 A HN 0.386 nan 8.150 nan 0.000 0.442 136 L N -0.992 120.184 121.223 -0.079 0.000 2.083 136 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 136 L C 2.783 179.615 176.870 -0.064 0.000 1.083 136 L CA 1.628 56.410 54.840 -0.096 0.000 0.752 136 L CB -0.437 41.573 42.059 -0.082 0.000 0.899 136 L HN 0.493 nan 8.230 nan 0.000 0.433 137 R N 0.743 121.219 120.500 -0.039 0.000 2.081 137 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 137 R C 2.265 178.556 176.300 -0.015 0.000 1.131 137 R CA 1.299 57.387 56.100 -0.020 0.000 0.960 137 R CB -0.175 30.119 30.300 -0.011 0.000 0.856 137 R HN 0.321 nan 8.270 nan 0.000 0.436 138 L N 0.346 121.557 121.223 -0.020 0.000 2.093 138 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 138 L C 2.422 179.309 176.870 0.027 0.000 1.085 138 L CA 1.001 55.834 54.840 -0.012 0.000 0.755 138 L CB -0.300 41.738 42.059 -0.034 0.000 0.904 138 L HN 0.246 nan 8.230 nan 0.000 0.435 139 I N -0.376 120.220 120.570 0.044 0.000 2.202 139 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 139 I C 2.530 178.727 176.117 0.135 0.000 1.091 139 I CA 1.183 62.569 61.300 0.142 0.000 1.368 139 I CB -0.264 37.764 38.000 0.045 0.000 1.058 139 I HN 0.260 nan 8.210 nan 0.000 0.410 140 E N 1.137 121.357 120.200 0.033 0.000 2.049 140 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 140 E C 2.120 178.740 176.600 0.032 0.000 1.007 140 E CA 1.609 58.032 56.400 0.038 0.000 0.809 140 E CB -0.058 29.651 29.700 0.016 0.000 0.749 140 E HN 0.412 nan 8.360 nan 0.000 0.450 141 K N 0.141 120.542 120.400 0.001 0.000 2.280 141 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 141 K C 1.592 178.135 176.600 -0.095 0.000 1.047 141 K CA 0.757 57.025 56.287 -0.032 0.000 0.942 141 K CB 0.065 32.547 32.500 -0.030 0.000 0.739 141 K HN 0.102 nan 8.250 nan 0.000 0.457 142 N N -0.627 117.981 118.700 -0.153 0.000 2.322 142 N HA 0.057 4.797 4.740 -0.000 0.000 0.181 142 N C -0.540 174.475 175.510 -0.825 0.000 1.088 142 N CA 0.515 53.282 53.050 -0.473 0.000 0.885 142 N CB 0.716 38.882 38.487 -0.535 0.000 1.013 142 N HN 0.010 nan 8.380 nan 0.000 0.472 143 F N 1.399 121.366 119.950 0.028 0.000 2.794 143 F HA 0.413 4.940 4.527 -0.000 0.000 0.353 143 F C -2.197 173.627 175.800 0.040 0.000 1.371 143 F CA -1.666 56.356 58.000 0.037 0.000 1.173 143 F CB 0.810 39.837 39.000 0.044 0.000 1.693 143 F HN -0.218 nan 8.300 nan 0.000 0.606 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.162 63.100 0.104 0.000 0.800 144 P CB 0.000 31.733 31.700 0.055 0.000 0.726