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 1do7_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIWI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GNFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.075 176.094 -0.031 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 3.552 124.732 121.223 -0.071 0.000 2.436 2 L HA 0.641 4.981 4.340 -0.000 0.000 0.265 2 L C 1.026 177.841 176.870 -0.092 0.000 1.168 2 L CA 0.742 55.413 54.840 -0.281 0.000 0.815 2 L CB 1.512 42.981 42.059 -0.983 0.000 1.109 2 L HN 0.943 nan 8.230 nan 0.000 0.462 3 S N 0.234 115.869 115.700 -0.109 0.000 2.645 3 S HA 0.218 4.688 4.470 -0.000 0.000 0.266 3 S C 0.910 175.578 174.600 0.113 0.000 1.258 3 S CA -0.356 57.857 58.200 0.021 0.000 0.990 3 S CB 1.084 64.280 63.200 -0.007 0.000 0.967 3 S HN 0.617 nan 8.310 nan 0.000 0.556 4 E N 1.573 121.877 120.200 0.173 0.000 2.110 4 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 4 E C 2.001 178.699 176.600 0.164 0.000 0.988 4 E CA 1.920 58.455 56.400 0.225 0.000 0.804 4 E CB -1.174 28.608 29.700 0.137 0.000 0.745 4 E HN 0.850 nan 8.360 nan 0.000 0.458 5 G N 0.226 109.075 108.800 0.082 0.000 2.440 5 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.218 5 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.218 5 G C 1.440 176.361 174.900 0.034 0.000 1.154 5 G CA 0.906 46.037 45.100 0.051 0.000 0.767 5 G HN 0.382 nan 8.290 nan 0.000 0.552 6 E N -0.450 119.731 120.200 -0.031 0.000 2.072 6 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 6 E C 2.209 178.752 176.600 -0.095 0.000 0.985 6 E CA 0.722 57.047 56.400 -0.126 0.000 0.801 6 E CB -0.212 29.325 29.700 -0.271 0.000 0.750 6 E HN 0.710 nan 8.360 nan 0.000 0.452 7 W N 1.306 122.620 121.300 0.022 0.000 2.363 7 W HA -0.177 4.483 4.660 0.000 0.000 0.296 7 W C 2.527 179.070 176.519 0.040 0.000 1.212 7 W CA 0.274 57.633 57.345 0.024 0.000 1.260 7 W CB 0.082 29.551 29.460 0.015 0.000 1.131 7 W HN 0.064 nan 8.180 nan 0.000 0.530 8 Q N 0.209 120.163 119.800 0.258 0.000 2.167 8 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 8 Q C 2.193 178.305 176.000 0.187 0.000 0.970 8 Q CA 1.246 57.158 55.803 0.181 0.000 0.855 8 Q CB -0.881 27.926 28.738 0.114 0.000 0.911 8 Q HN 0.460 nan 8.270 nan 0.000 0.438 9 L N -0.390 120.925 121.223 0.152 0.000 2.093 9 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 9 L C 2.373 179.360 176.870 0.196 0.000 1.085 9 L CA 0.631 55.563 54.840 0.153 0.000 0.755 9 L CB -0.458 41.642 42.059 0.069 0.000 0.904 9 L HN 0.014 nan 8.230 nan 0.000 0.435 10 V N 0.126 120.155 119.914 0.192 0.000 2.307 10 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 10 V C 2.323 178.588 176.094 0.285 0.000 1.045 10 V CA 1.564 64.005 62.300 0.236 0.000 1.024 10 V CB -0.325 31.634 31.823 0.226 0.000 0.651 10 V HN 0.348 nan 8.190 nan 0.000 0.449 11 L N -0.762 120.626 121.223 0.275 0.000 2.217 11 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 11 L C 2.589 179.629 176.870 0.284 0.000 1.107 11 L CA 1.253 56.248 54.840 0.259 0.000 0.783 11 L CB -0.745 41.427 42.059 0.189 0.000 0.919 11 L HN 0.413 nan 8.230 nan 0.000 0.442 12 H N -0.430 118.719 119.070 0.132 0.000 2.395 12 H HA -0.094 4.461 4.556 -0.000 0.000 0.299 12 H C 2.060 177.417 175.328 0.049 0.000 1.070 12 H CA 1.498 57.594 56.048 0.080 0.000 1.356 12 H CB 0.032 29.835 29.762 0.069 0.000 1.401 12 H HN 0.064 nan 8.280 nan 0.000 0.524 13 V N 0.041 120.006 119.914 0.084 0.000 2.591 13 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 13 V C 2.175 178.194 176.094 -0.125 0.000 1.053 13 V CA 1.248 63.502 62.300 -0.078 0.000 1.068 13 V CB -0.500 31.382 31.823 0.099 0.000 0.689 13 V HN 0.597 nan 8.190 nan 0.000 0.462 14 W N 0.394 121.632 121.300 -0.104 0.000 2.402 14 W HA -0.145 4.515 4.660 -0.000 0.000 0.286 14 W C 2.273 178.698 176.519 -0.156 0.000 1.221 14 W CA 1.397 58.660 57.345 -0.135 0.000 1.257 14 W CB -0.173 29.253 29.460 -0.057 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 A N 0.717 123.539 122.820 0.004 0.000 1.972 15 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 15 A C 1.955 179.421 177.584 -0.197 0.000 1.169 15 A CA 1.581 53.596 52.037 -0.038 0.000 0.635 15 A CB -0.513 18.544 19.000 0.094 0.000 0.810 15 A HN 0.058 nan 8.150 nan 0.000 0.446 16 K N -0.318 119.881 120.400 -0.335 0.000 2.116 16 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 16 K C 1.941 178.213 176.600 -0.547 0.000 1.052 16 K CA 1.131 57.160 56.287 -0.430 0.000 0.952 16 K CB -1.110 30.937 32.500 -0.755 0.000 0.729 16 K HN 0.335 nan 8.250 nan 0.000 0.446 17 V N 2.196 121.587 119.914 -0.872 0.000 2.392 17 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 17 V C 1.874 177.407 176.094 -0.935 0.000 1.059 17 V CA 1.743 63.215 62.300 -1.380 0.000 1.051 17 V CB -0.519 30.301 31.823 -1.672 0.000 0.658 17 V HN 0.392 nan 8.190 nan 0.000 0.455 18 E N 0.023 119.844 120.200 -0.632 0.000 2.472 18 E HA -0.060 4.289 4.350 -0.000 0.000 0.200 18 E C 2.127 178.612 176.600 -0.192 0.000 1.046 18 E CA 0.738 56.935 56.400 -0.340 0.000 0.871 18 E CB -0.185 29.396 29.700 -0.199 0.000 0.806 18 E HN 0.643 nan 8.360 nan 0.000 0.533 19 A N 1.380 124.093 122.820 -0.177 0.000 2.014 19 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 19 A C 1.027 178.594 177.584 -0.027 0.000 1.163 19 A CA 1.073 53.071 52.037 -0.066 0.000 0.652 19 A CB 0.346 19.333 19.000 -0.021 0.000 0.808 19 A HN 0.134 nan 8.150 nan 0.000 0.449 20 D N -1.785 118.602 120.400 -0.022 0.000 2.934 20 D HA 0.150 4.790 4.640 -0.000 0.000 0.249 20 D C 0.412 176.756 176.300 0.073 0.000 1.293 20 D CA 0.011 54.039 54.000 0.047 0.000 0.812 20 D CB 0.242 41.099 40.800 0.096 0.000 1.439 20 D HN -0.103 nan 8.370 nan 0.000 0.555 21 V N 2.378 122.249 119.914 -0.071 0.000 2.392 21 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 21 V C 2.161 178.236 176.094 -0.033 0.000 1.059 21 V CA 2.764 64.990 62.300 -0.123 0.000 1.051 21 V CB -0.346 31.400 31.823 -0.130 0.000 0.658 21 V HN 0.554 nan 8.190 nan 0.000 0.455 22 A N -0.012 122.807 122.820 -0.002 0.000 1.883 22 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 22 A C 2.397 179.981 177.584 0.000 0.000 1.186 22 A CA 2.075 54.117 52.037 0.009 0.000 0.624 22 A CB -1.503 17.509 19.000 0.020 0.000 0.822 22 A HN 0.653 nan 8.150 nan 0.000 0.444 23 G N -1.365 107.438 108.800 0.005 0.000 2.418 23 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 23 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 23 G C 1.369 176.199 174.900 -0.117 0.000 1.158 23 G CA 1.335 46.401 45.100 -0.056 0.000 0.771 23 G HN 0.692 nan 8.290 nan 0.000 0.545 24 H N 0.181 119.159 119.070 -0.153 0.000 2.387 24 H HA 0.043 4.598 4.556 -0.000 0.000 0.299 24 H C 2.813 177.996 175.328 -0.243 0.000 1.090 24 H CA 1.245 57.174 56.048 -0.198 0.000 1.332 24 H CB -0.413 29.195 29.762 -0.255 0.000 1.386 24 H HN 0.349 nan 8.280 nan 0.000 0.516 25 G N 0.151 108.870 108.800 -0.135 0.000 2.418 25 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 25 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 25 G C 1.475 176.154 174.900 -0.368 0.000 1.158 25 G CA 0.686 45.579 45.100 -0.345 0.000 0.771 25 G HN 0.407 nan 8.290 nan 0.000 0.545 26 Q N 0.039 119.773 119.800 -0.109 0.000 2.050 26 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 26 Q C 2.255 178.235 176.000 -0.033 0.000 0.980 26 Q CA 1.426 57.243 55.803 0.022 0.000 0.840 26 Q CB -0.102 28.649 28.738 0.021 0.000 0.898 26 Q HN 0.326 nan 8.270 nan 0.000 0.424 27 D N 0.551 120.889 120.400 -0.104 0.000 2.117 27 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 27 D C 1.788 178.019 176.300 -0.115 0.000 0.987 27 D CA 0.932 54.870 54.000 -0.102 0.000 0.829 27 D CB -0.140 40.575 40.800 -0.141 0.000 0.961 27 D HN 0.233 nan 8.370 nan 0.000 0.460 28 I N -0.492 119.958 120.570 -0.200 0.000 2.226 28 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 28 I C 2.195 178.151 176.117 -0.268 0.000 1.100 28 I CA 1.002 62.148 61.300 -0.256 0.000 1.374 28 I CB -0.242 37.534 38.000 -0.374 0.000 1.057 28 I HN 0.122 nan 8.210 nan 0.000 0.413 29 W N 0.899 122.014 121.300 -0.308 0.000 2.355 29 W HA -0.173 4.486 4.660 -0.001 0.000 0.309 29 W C 2.500 178.691 176.519 -0.548 0.000 1.206 29 W CA 0.342 57.322 57.345 -0.610 0.000 1.284 29 W CB -0.286 28.904 29.460 -0.449 0.000 1.145 29 W HN 0.014 nan 8.180 nan 0.000 0.502 30 I N 0.095 120.673 120.570 0.014 0.000 2.208 30 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 30 I C 2.603 178.701 176.117 -0.033 0.000 1.097 30 I CA 1.241 62.554 61.300 0.022 0.000 1.363 30 I CB -0.503 37.507 38.000 0.016 0.000 1.051 30 I HN -0.087 nan 8.210 nan 0.000 0.413 31 R N 1.193 121.647 120.500 -0.077 0.000 2.073 31 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 31 R C 2.116 178.347 176.300 -0.114 0.000 1.134 31 R CA 1.686 57.720 56.100 -0.110 0.000 0.952 31 R CB -0.890 29.351 30.300 -0.099 0.000 0.850 31 R HN 0.271 nan 8.270 nan 0.000 0.433 32 L N -0.365 120.788 121.223 -0.118 0.000 1.994 32 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 32 L C 1.837 178.736 176.870 0.047 0.000 1.071 32 L CA 1.827 56.637 54.840 -0.050 0.000 0.745 32 L CB -0.770 41.221 42.059 -0.114 0.000 0.892 32 L HN 0.137 nan 8.230 nan 0.000 0.431 33 F N 0.018 120.014 119.950 0.076 0.000 2.333 33 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 33 F C 2.280 178.054 175.800 -0.044 0.000 1.083 33 F CA 0.740 58.752 58.000 0.020 0.000 1.395 33 F CB -0.940 38.056 39.000 -0.007 0.000 1.056 33 F HN 0.137 nan 8.300 nan 0.000 0.529 34 K N -0.486 119.963 120.400 0.082 0.000 2.166 34 K HA 0.100 4.420 4.320 -0.000 0.000 0.201 34 K C 2.189 178.705 176.600 -0.141 0.000 1.052 34 K CA 0.745 57.018 56.287 -0.024 0.000 0.969 34 K CB -0.642 31.831 32.500 -0.045 0.000 0.761 34 K HN 0.094 nan 8.250 nan 0.000 0.459 35 S N 0.304 115.857 115.700 -0.246 0.000 2.406 35 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 35 S C 0.395 174.459 174.600 -0.895 0.000 1.020 35 S CA 0.764 58.631 58.200 -0.555 0.000 0.965 35 S CB -0.041 62.777 63.200 -0.636 0.000 0.798 35 S HN 0.310 nan 8.310 nan 0.000 0.488 36 H N -0.618 118.329 119.070 -0.206 0.000 2.538 36 H HA 0.251 4.807 4.556 -0.000 0.000 0.239 36 H C -2.454 172.829 175.328 -0.075 0.000 1.401 36 H CA -1.622 54.255 56.048 -0.284 0.000 1.499 36 H CB 0.842 30.205 29.762 -0.666 0.000 1.624 36 H HN 0.107 nan 8.280 nan 0.000 0.524 37 P HA -0.229 nan 4.420 nan 0.000 0.217 37 P C 1.811 179.151 177.300 0.066 0.000 1.148 37 P CA 1.333 64.468 63.100 0.058 0.000 0.828 37 P CB 0.426 32.135 31.700 0.014 0.000 0.783 38 E N -0.233 120.010 120.200 0.071 0.000 2.204 38 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 38 E C 1.476 178.126 176.600 0.083 0.000 0.990 38 E CA 2.089 58.549 56.400 0.100 0.000 0.821 38 E CB -1.664 28.138 29.700 0.169 0.000 0.750 38 E HN 0.325 nan 8.360 nan 0.000 0.477 39 T N -0.238 114.316 114.554 0.001 0.000 2.915 39 T HA -0.117 4.232 4.350 -0.000 0.000 0.269 39 T C 1.966 176.895 174.700 0.382 0.000 1.071 39 T CA 1.004 63.153 62.100 0.082 0.000 1.132 39 T CB -0.354 68.636 68.868 0.203 0.000 0.878 39 T HN 0.136 nan 8.240 nan 0.000 0.479 40 L N 1.357 122.689 121.223 0.181 0.000 2.141 40 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 40 L C 2.306 179.210 176.870 0.056 0.000 1.094 40 L CA 1.655 56.380 54.840 -0.192 0.000 0.763 40 L CB -0.747 40.931 42.059 -0.635 0.000 0.908 40 L HN 0.083 nan 8.230 nan 0.000 0.437 41 E N -0.067 120.183 120.200 0.083 0.000 2.333 41 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 41 E C 1.874 178.532 176.600 0.096 0.000 1.007 41 E CA 0.546 56.996 56.400 0.084 0.000 0.845 41 E CB -0.204 29.551 29.700 0.092 0.000 0.766 41 E HN 0.464 nan 8.360 nan 0.000 0.507 42 K N -0.056 120.417 120.400 0.122 0.000 2.365 42 K HA 0.009 4.329 4.320 -0.000 0.000 0.199 42 K C 0.219 176.681 176.600 -0.231 0.000 1.045 42 K CA 0.175 56.439 56.287 -0.039 0.000 0.962 42 K CB -0.092 32.378 32.500 -0.050 0.000 0.759 42 K HN 0.094 nan 8.250 nan 0.000 0.469 43 F N 1.757 121.707 119.950 -0.000 0.000 2.335 43 F HA 0.128 4.655 4.527 -0.000 0.000 0.365 43 F C 1.063 176.786 175.800 -0.130 0.000 1.122 43 F CA -0.631 57.326 58.000 -0.070 0.000 1.151 43 F CB 0.926 39.937 39.000 0.019 0.000 1.282 43 F HN -0.141 nan 8.300 nan 0.000 0.513 44 D N 1.264 121.645 120.400 -0.033 0.000 2.218 44 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 44 D C 2.218 178.443 176.300 -0.125 0.000 0.976 44 D CA 1.036 54.999 54.000 -0.062 0.000 0.853 44 D CB 0.012 40.766 40.800 -0.077 0.000 0.939 44 D HN 0.473 nan 8.370 nan 0.000 0.481 45 R N -0.833 119.491 120.500 -0.293 0.000 2.200 45 R HA -0.001 4.339 4.340 -0.000 0.000 0.208 45 R C 0.860 176.846 176.300 -0.524 0.000 1.033 45 R CA 0.712 56.480 56.100 -0.553 0.000 1.000 45 R CB 0.150 29.878 30.300 -0.953 0.000 0.906 45 R HN 0.085 nan 8.270 nan 0.000 0.462 46 F N -0.269 119.711 119.950 0.049 0.000 2.767 46 F HA 0.194 4.721 4.527 -0.001 0.000 0.323 46 F C 1.250 176.927 175.800 -0.205 0.000 1.091 46 F CA -0.386 57.558 58.000 -0.094 0.000 1.192 46 F CB 0.260 39.038 39.000 -0.370 0.000 1.056 46 F HN -0.091 nan 8.300 nan 0.000 0.571 47 K N 1.019 121.460 120.400 0.069 0.000 2.519 47 K HA -0.180 4.140 4.320 -0.000 0.000 0.196 47 K C 1.464 178.045 176.600 -0.032 0.000 1.041 47 K CA 1.746 58.018 56.287 -0.026 0.000 0.954 47 K CB -0.782 31.728 32.500 0.017 0.000 0.774 47 K HN 0.436 nan 8.250 nan 0.000 0.480 48 H N 0.877 119.918 119.070 -0.048 0.000 2.535 48 H HA 0.131 4.687 4.556 -0.000 0.000 0.273 48 H C 0.492 175.797 175.328 -0.039 0.000 0.983 48 H CA -0.298 55.727 56.048 -0.038 0.000 1.238 48 H CB -0.514 29.231 29.762 -0.028 0.000 1.412 48 H HN 0.087 nan 8.280 nan 0.000 0.562 49 L N 2.418 123.210 121.223 -0.718 0.000 2.615 49 L HA -0.008 4.332 4.340 -0.000 0.000 0.271 49 L C 1.193 177.926 176.870 -0.228 0.000 1.183 49 L CA 0.237 54.797 54.840 -0.467 0.000 0.933 49 L CB 0.674 42.475 42.059 -0.429 0.000 1.199 49 L HN 0.185 nan 8.230 nan 0.000 0.487 50 K N 1.116 121.435 120.400 -0.136 0.000 2.242 50 K HA 0.067 4.386 4.320 -0.000 0.000 0.200 50 K C 0.721 177.286 176.600 -0.058 0.000 1.050 50 K CA 0.677 56.918 56.287 -0.078 0.000 0.981 50 K CB 0.351 32.825 32.500 -0.042 0.000 0.795 50 K HN 0.793 nan 8.250 nan 0.000 0.477 51 T N -2.674 111.847 114.554 -0.055 0.000 2.864 51 T HA 0.192 4.542 4.350 -0.000 0.000 0.289 51 T C 0.783 175.468 174.700 -0.025 0.000 1.082 51 T CA -0.918 61.163 62.100 -0.032 0.000 1.009 51 T CB 2.198 71.052 68.868 -0.023 0.000 1.234 51 T HN 0.053 nan 8.240 nan 0.000 0.526 52 E N 0.133 120.327 120.200 -0.010 0.000 2.106 52 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 52 E C 2.199 178.795 176.600 -0.007 0.000 0.984 52 E CA 1.155 57.555 56.400 0.000 0.000 0.806 52 E CB -0.484 29.216 29.700 -0.001 0.000 0.750 52 E HN 0.734 nan 8.360 nan 0.000 0.458 53 A N 1.277 124.090 122.820 -0.012 0.000 1.902 53 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 53 A C 1.939 179.515 177.584 -0.014 0.000 1.181 53 A CA 1.678 53.709 52.037 -0.011 0.000 0.623 53 A CB -0.490 18.504 19.000 -0.010 0.000 0.818 53 A HN 0.333 nan 8.150 nan 0.000 0.443 54 E N -0.685 119.501 120.200 -0.023 0.000 2.072 54 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 54 E C 2.117 178.690 176.600 -0.046 0.000 0.985 54 E CA 1.369 57.750 56.400 -0.033 0.000 0.801 54 E CB -0.290 29.377 29.700 -0.055 0.000 0.750 54 E HN 0.671 nan 8.360 nan 0.000 0.452 55 M N 0.677 120.245 119.600 -0.053 0.000 2.086 55 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 55 M C 2.366 178.648 176.300 -0.031 0.000 1.067 55 M CA 1.335 56.600 55.300 -0.057 0.000 1.116 55 M CB -0.171 32.431 32.600 0.003 0.000 1.348 55 M HN -0.127 nan 8.290 nan 0.000 0.407 56 K N 0.828 121.223 120.400 -0.008 0.000 2.097 56 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 56 K C 1.694 178.295 176.600 0.001 0.000 1.049 56 K CA 1.701 57.988 56.287 0.001 0.000 0.933 56 K CB -0.345 32.154 32.500 -0.003 0.000 0.717 56 K HN 0.284 nan 8.250 nan 0.000 0.442 57 A N -0.229 122.590 122.820 -0.002 0.000 2.119 57 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 57 A C 1.014 178.608 177.584 0.017 0.000 1.152 57 A CA 0.606 52.648 52.037 0.008 0.000 0.708 57 A CB -0.353 18.653 19.000 0.010 0.000 0.805 57 A HN 0.269 nan 8.150 nan 0.000 0.460 58 S N 0.212 115.914 115.700 0.005 0.000 2.443 58 S HA 0.136 4.606 4.470 -0.000 0.000 0.284 58 S C 1.039 175.656 174.600 0.027 0.000 1.206 58 S CA -0.003 58.208 58.200 0.020 0.000 1.074 58 S CB 0.496 63.681 63.200 -0.025 0.000 0.963 58 S HN 0.457 nan 8.310 nan 0.000 0.501 59 E N 4.047 124.282 120.200 0.059 0.000 2.106 59 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 59 E C 1.071 177.730 176.600 0.098 0.000 0.984 59 E CA 1.675 58.116 56.400 0.068 0.000 0.806 59 E CB -0.062 29.678 29.700 0.067 0.000 0.750 59 E HN 0.742 nan 8.360 nan 0.000 0.458 60 D N -0.288 120.198 120.400 0.143 0.000 2.117 60 D HA -0.132 4.507 4.640 -0.000 0.000 0.198 60 D C 1.870 178.281 176.300 0.186 0.000 0.982 60 D CA 0.674 54.817 54.000 0.239 0.000 0.828 60 D CB -0.268 40.750 40.800 0.363 0.000 0.967 60 D HN 0.205 nan 8.370 nan 0.000 0.464 61 L N 1.230 122.382 121.223 -0.118 0.000 2.093 61 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 61 L C 2.017 178.839 176.870 -0.079 0.000 1.085 61 L CA 1.708 56.166 54.840 -0.637 0.000 0.755 61 L CB -0.383 41.181 42.059 -0.824 0.000 0.904 61 L HN -0.135 nan 8.230 nan 0.000 0.435 62 K N -0.319 120.107 120.400 0.043 0.000 2.026 62 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 62 K C 2.143 178.843 176.600 0.167 0.000 1.048 62 K CA 1.695 58.060 56.287 0.130 0.000 0.929 62 K CB -0.066 32.482 32.500 0.079 0.000 0.713 62 K HN 0.318 nan 8.250 nan 0.000 0.439 63 K N -0.614 119.883 120.400 0.163 0.000 2.097 63 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 63 K C 2.213 178.964 176.600 0.251 0.000 1.049 63 K CA 1.682 58.078 56.287 0.183 0.000 0.933 63 K CB -0.291 32.318 32.500 0.182 0.000 0.717 63 K HN 0.270 nan 8.250 nan 0.000 0.442 64 H N 0.042 119.255 119.070 0.238 0.000 2.423 64 H HA -0.018 4.538 4.556 -0.001 0.000 0.297 64 H C 1.953 177.552 175.328 0.451 0.000 1.075 64 H CA 1.619 57.871 56.048 0.340 0.000 1.342 64 H CB -0.364 29.609 29.762 0.353 0.000 1.395 64 H HN 0.259 nan 8.280 nan 0.000 0.530 65 G N -0.466 108.616 108.800 0.471 0.000 2.422 65 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 65 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 65 G C 1.806 176.697 174.900 -0.014 0.000 1.146 65 G CA 1.011 46.214 45.100 0.172 0.000 0.769 65 G HN 0.367 nan 8.290 nan 0.000 0.547 66 V N 0.911 120.857 119.914 0.053 0.000 2.358 66 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 66 V C 3.140 179.251 176.094 0.028 0.000 1.047 66 V CA 2.310 64.628 62.300 0.030 0.000 1.035 66 V CB -0.846 31.010 31.823 0.056 0.000 0.658 66 V HN 0.372 nan 8.190 nan 0.000 0.452 67 T N 0.072 114.646 114.554 0.033 0.000 2.708 67 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 67 T C 1.956 176.652 174.700 -0.006 0.000 1.037 67 T CA 1.741 63.858 62.100 0.028 0.000 1.146 67 T CB -0.241 68.657 68.868 0.051 0.000 0.865 67 T HN 0.269 nan 8.240 nan 0.000 0.435 68 V N 1.691 121.557 119.914 -0.080 0.000 2.261 68 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 68 V C 2.528 178.607 176.094 -0.025 0.000 1.047 68 V CA 1.577 63.851 62.300 -0.043 0.000 1.015 68 V CB -0.724 31.066 31.823 -0.055 0.000 0.642 68 V HN 0.441 nan 8.190 nan 0.000 0.446 69 L N -0.337 120.873 121.223 -0.023 0.000 2.141 69 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 69 L C 2.557 179.541 176.870 0.190 0.000 1.094 69 L CA 1.723 56.628 54.840 0.109 0.000 0.763 69 L CB -1.032 41.066 42.059 0.065 0.000 0.908 69 L HN 0.387 nan 8.230 nan 0.000 0.437 70 T N -0.033 114.581 114.554 0.101 0.000 2.857 70 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 70 T C 2.068 176.798 174.700 0.050 0.000 1.048 70 T CA 1.180 63.341 62.100 0.102 0.000 1.139 70 T CB -0.095 68.815 68.868 0.070 0.000 0.874 70 T HN 0.428 nan 8.240 nan 0.000 0.455 71 A N 1.365 124.198 122.820 0.022 0.000 1.898 71 A HA 0.022 4.341 4.320 -0.000 0.000 0.216 71 A C 2.217 179.744 177.584 -0.096 0.000 1.181 71 A CA 1.142 53.174 52.037 -0.009 0.000 0.620 71 A CB -0.745 18.267 19.000 0.020 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 L N 0.166 121.298 121.223 -0.152 0.000 2.056 72 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 72 L C 2.350 178.943 176.870 -0.462 0.000 1.078 72 L CA 2.251 56.880 54.840 -0.353 0.000 0.749 72 L CB -1.098 40.733 42.059 -0.380 0.000 0.901 72 L HN 0.287 nan 8.230 nan 0.000 0.433 73 G N -0.955 107.637 108.800 -0.347 0.000 2.418 73 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 73 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 73 G C 1.603 176.338 174.900 -0.275 0.000 1.158 73 G CA 0.810 45.632 45.100 -0.464 0.000 0.771 73 G HN 0.632 nan 8.290 nan 0.000 0.545 74 A N 0.573 123.314 122.820 -0.132 0.000 1.933 74 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 74 A C 2.395 179.915 177.584 -0.106 0.000 1.175 74 A CA 1.226 53.213 52.037 -0.084 0.000 0.628 74 A CB -0.317 18.664 19.000 -0.033 0.000 0.814 74 A HN 0.385 nan 8.150 nan 0.000 0.444 75 I N -0.347 120.143 120.570 -0.134 0.000 2.202 75 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 75 I C 2.347 178.409 176.117 -0.092 0.000 1.091 75 I CA 1.122 62.375 61.300 -0.079 0.000 1.368 75 I CB -0.287 37.629 38.000 -0.140 0.000 1.058 75 I HN 0.291 nan 8.210 nan 0.000 0.410 76 L N 0.345 121.438 121.223 -0.217 0.000 2.083 76 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 76 L C 2.367 179.083 176.870 -0.256 0.000 1.083 76 L CA 1.476 56.208 54.840 -0.181 0.000 0.752 76 L CB -0.593 41.263 42.059 -0.339 0.000 0.899 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 K N -0.322 119.941 120.400 -0.228 0.000 2.362 77 K HA -0.107 4.213 4.320 -0.000 0.000 0.200 77 K C 1.857 178.313 176.600 -0.241 0.000 1.046 77 K CA 0.561 56.732 56.287 -0.194 0.000 0.952 77 K CB 0.068 32.499 32.500 -0.114 0.000 0.753 77 K HN 0.077 nan 8.250 nan 0.000 0.466 78 K N 0.996 121.253 120.400 -0.237 0.000 2.432 78 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 78 K C -0.030 176.343 176.600 -0.378 0.000 1.038 78 K CA 0.412 56.574 56.287 -0.208 0.000 0.986 78 K CB 0.148 32.602 32.500 -0.077 0.000 0.782 78 K HN 0.089 nan 8.250 nan 0.000 0.485 79 K N -0.001 119.912 120.400 -0.812 0.000 3.156 79 K HA -0.262 4.058 4.320 -0.000 0.000 0.266 79 K C 0.656 176.659 176.600 -0.995 0.000 0.966 79 K CA 0.334 55.556 56.287 -1.775 0.000 0.719 79 K CB -1.844 29.742 32.500 -1.523 0.000 1.333 79 K HN 0.511 nan 8.250 nan 0.000 0.468 80 G N -0.120 108.339 108.800 -0.568 0.000 2.254 80 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 80 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 80 G C -0.012 174.411 174.900 -0.796 0.000 1.003 80 G CA 0.148 44.967 45.100 -0.469 0.000 0.622 80 G HN 0.578 nan 8.290 nan 0.000 0.507 81 H N 1.757 120.569 119.070 -0.429 0.000 2.638 81 H HA 0.217 4.773 4.556 0.001 0.000 0.232 81 H C 1.105 176.316 175.328 -0.194 0.000 1.756 81 H CA 0.657 56.534 56.048 -0.284 0.000 1.234 81 H CB -0.694 28.955 29.762 -0.188 0.000 1.616 81 H HN 0.833 nan 8.280 nan 0.000 0.510 82 H N -0.696 118.389 119.070 0.025 0.000 2.487 82 H HA 0.151 4.707 4.556 -0.001 0.000 0.290 82 H C 0.324 175.671 175.328 0.031 0.000 1.081 82 H CA -0.253 55.808 56.048 0.022 0.000 1.116 82 H CB 0.468 30.245 29.762 0.026 0.000 1.560 82 H HN 0.181 nan 8.280 nan 0.000 0.548 83 E N 2.235 122.553 120.200 0.198 0.000 2.070 83 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 83 E C 2.460 179.126 176.600 0.109 0.000 1.004 83 E CA 1.765 58.255 56.400 0.150 0.000 0.805 83 E CB -0.183 29.567 29.700 0.083 0.000 0.744 83 E HN 0.627 nan 8.360 nan 0.000 0.451 84 A N 0.744 123.617 122.820 0.089 0.000 1.930 84 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 84 A C 1.921 179.547 177.584 0.070 0.000 1.175 84 A CA 1.634 53.710 52.037 0.066 0.000 0.627 84 A CB -0.403 18.626 19.000 0.048 0.000 0.815 84 A HN 0.130 nan 8.150 nan 0.000 0.443 85 E N 0.074 120.325 120.200 0.084 0.000 2.152 85 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 85 E C 1.848 178.488 176.600 0.067 0.000 0.983 85 E CA 0.657 57.100 56.400 0.072 0.000 0.818 85 E CB -0.242 29.501 29.700 0.071 0.000 0.758 85 E HN 0.610 nan 8.360 nan 0.000 0.467 86 L N 0.466 121.728 121.223 0.065 0.000 2.179 86 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 86 L C 2.043 178.937 176.870 0.040 0.000 1.096 86 L CA 0.847 55.703 54.840 0.027 0.000 0.779 86 L CB -0.321 41.720 42.059 -0.030 0.000 0.922 86 L HN 0.098 nan 8.230 nan 0.000 0.443 87 K N 0.449 120.882 120.400 0.056 0.000 2.001 87 K HA -0.188 4.132 4.320 -0.000 0.000 0.214 87 K C -0.320 176.323 176.600 0.072 0.000 1.050 87 K CA 1.920 58.243 56.287 0.059 0.000 0.934 87 K CB -1.207 31.326 32.500 0.055 0.000 0.718 87 K HN 0.313 nan 8.250 nan 0.000 0.443 88 P HA -0.149 nan 4.420 nan 0.000 0.219 88 P C 1.489 178.871 177.300 0.136 0.000 1.150 88 P CA 1.013 64.169 63.100 0.095 0.000 0.814 88 P CB 0.095 31.850 31.700 0.091 0.000 0.787 89 L N 0.473 121.772 121.223 0.127 0.000 2.027 89 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 89 L C 2.610 179.587 176.870 0.179 0.000 1.074 89 L CA 2.031 56.953 54.840 0.138 0.000 0.745 89 L CB -1.551 40.536 42.059 0.048 0.000 0.898 89 L HN -0.098 nan 8.230 nan 0.000 0.433 90 A N -1.172 121.726 122.820 0.130 0.000 1.902 90 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 90 A C 2.310 180.055 177.584 0.268 0.000 1.181 90 A CA 1.853 54.025 52.037 0.225 0.000 0.623 90 A CB -0.710 18.366 19.000 0.126 0.000 0.818 90 A HN 0.646 nan 8.150 nan 0.000 0.443 91 Q N 0.323 120.217 119.800 0.157 0.000 2.050 91 Q HA -0.183 4.156 4.340 -0.000 0.000 0.202 91 Q C 2.289 178.301 176.000 0.019 0.000 0.980 91 Q CA 2.431 58.281 55.803 0.078 0.000 0.840 91 Q CB -0.208 28.559 28.738 0.049 0.000 0.898 91 Q HN 0.784 nan 8.270 nan 0.000 0.424 92 S N -0.796 114.947 115.700 0.071 0.000 2.383 92 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 92 S C 1.535 175.988 174.600 -0.245 0.000 1.026 92 S CA 1.260 59.393 58.200 -0.112 0.000 0.981 92 S CB -0.550 62.660 63.200 0.018 0.000 0.818 92 S HN 0.518 nan 8.310 nan 0.000 0.472 93 H N 1.702 120.794 119.070 0.038 0.000 2.462 93 H HA 0.427 4.983 4.556 -0.001 0.000 0.292 93 H C 2.352 177.575 175.328 -0.176 0.000 1.049 93 H CA 0.991 57.122 56.048 0.139 0.000 1.334 93 H CB -0.468 29.511 29.762 0.361 0.000 1.404 93 H HN 0.588 nan 8.280 nan 0.000 0.544 94 A N -0.355 122.330 122.820 -0.225 0.000 1.861 94 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 94 A C 2.279 179.345 177.584 -0.862 0.000 1.199 94 A CA 1.641 53.146 52.037 -0.886 0.000 0.613 94 A CB -0.550 18.152 19.000 -0.497 0.000 0.846 94 A HN 0.385 nan 8.150 nan 0.000 0.446 95 T N -0.681 113.606 114.554 -0.445 0.000 2.852 95 T HA 0.001 4.350 4.350 -0.000 0.000 0.256 95 T C 2.004 176.503 174.700 -0.334 0.000 1.038 95 T CA 1.444 63.339 62.100 -0.342 0.000 1.141 95 T CB -0.025 68.721 68.868 -0.203 0.000 0.869 95 T HN 0.474 nan 8.240 nan 0.000 0.439 96 K N -0.113 120.056 120.400 -0.386 0.000 2.102 96 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 96 K C 2.310 178.694 176.600 -0.361 0.000 1.031 96 K CA 0.557 56.605 56.287 -0.398 0.000 0.962 96 K CB 0.015 32.197 32.500 -0.530 0.000 0.811 96 K HN 0.281 nan 8.250 nan 0.000 0.453 97 H N 1.102 120.016 119.070 -0.259 0.000 2.428 97 H HA 0.089 4.645 4.556 -0.001 0.000 0.296 97 H C -0.002 175.166 175.328 -0.267 0.000 1.062 97 H CA 0.778 56.654 56.048 -0.286 0.000 1.350 97 H CB -0.019 29.496 29.762 -0.412 0.000 1.403 97 H HN 0.166 nan 8.280 nan 0.000 0.533 98 K N 0.666 120.893 120.400 -0.290 0.000 3.939 98 K HA -0.121 4.198 4.320 -0.000 0.000 0.281 98 K C -0.972 175.554 176.600 -0.124 0.000 0.981 98 K CA 0.083 56.117 56.287 -0.421 0.000 0.833 98 K CB -1.133 31.193 32.500 -0.290 0.000 1.501 98 K HN 0.155 nan 8.250 nan 0.000 0.445 99 I N 1.479 122.053 120.570 0.007 0.000 2.307 99 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 99 I C -1.899 174.406 176.117 0.314 0.000 1.021 99 I CA -2.812 58.607 61.300 0.197 0.000 1.224 99 I CB 0.529 38.763 38.000 0.390 0.000 1.376 99 I HN 0.004 nan 8.210 nan 0.000 0.470 100 P HA 0.193 nan 4.420 nan 0.000 0.272 100 P C 1.348 178.707 177.300 0.099 0.000 1.223 100 P CA -0.387 62.718 63.100 0.007 0.000 0.784 100 P CB 1.140 32.647 31.700 -0.321 0.000 0.923 101 I N 1.441 122.064 120.570 0.089 0.000 2.335 101 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 101 I C 2.020 178.100 176.117 -0.060 0.000 1.129 101 I CA 1.775 63.082 61.300 0.011 0.000 1.402 101 I CB -1.005 36.966 38.000 -0.049 0.000 1.069 101 I HN 0.560 nan 8.210 nan 0.000 0.424 102 K N 0.208 120.526 120.400 -0.137 0.000 2.103 102 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 102 K C 2.195 178.479 176.600 -0.526 0.000 1.048 102 K CA 1.518 57.610 56.287 -0.324 0.000 0.930 102 K CB -0.100 32.225 32.500 -0.293 0.000 0.716 102 K HN 0.135 nan 8.250 nan 0.000 0.444 103 Y N 0.825 120.887 120.300 -0.395 0.000 2.373 103 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 103 Y C 1.884 177.804 175.900 0.034 0.000 1.129 103 Y CA 0.480 58.480 58.100 -0.166 0.000 1.226 103 Y CB -0.264 38.275 38.460 0.132 0.000 1.000 103 Y HN 0.026 nan 8.280 nan 0.000 0.549 104 L N -0.565 120.779 121.223 0.201 0.000 2.217 104 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 104 L C 2.011 178.975 176.870 0.158 0.000 1.107 104 L CA 1.156 56.127 54.840 0.218 0.000 0.783 104 L CB -0.363 41.791 42.059 0.159 0.000 0.919 104 L HN 0.204 nan 8.230 nan 0.000 0.442 105 E N -0.295 119.924 120.200 0.033 0.000 2.107 105 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 105 E C 2.135 178.838 176.600 0.171 0.000 0.982 105 E CA 0.890 57.317 56.400 0.045 0.000 0.809 105 E CB 0.003 29.665 29.700 -0.062 0.000 0.756 105 E HN 0.291 nan 8.360 nan 0.000 0.459 106 F N 0.862 120.828 119.950 0.026 0.000 2.102 106 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 106 F C 2.287 178.136 175.800 0.082 0.000 1.105 106 F CA 0.607 58.564 58.000 -0.070 0.000 1.239 106 F CB -0.777 38.051 39.000 -0.286 0.000 0.991 106 F HN 0.020 nan 8.300 nan 0.000 0.474 107 I N -0.912 119.852 120.570 0.323 0.000 2.394 107 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 107 I C 2.267 178.482 176.117 0.162 0.000 1.136 107 I CA 0.953 62.388 61.300 0.224 0.000 1.425 107 I CB -0.198 37.947 38.000 0.241 0.000 1.079 107 I HN -0.007 nan 8.210 nan 0.000 0.425 108 S N 0.250 116.058 115.700 0.180 0.000 2.382 108 S HA -0.258 4.212 4.470 -0.000 0.000 0.228 108 S C 1.835 176.531 174.600 0.160 0.000 1.027 108 S CA 1.620 59.911 58.200 0.151 0.000 0.991 108 S CB -0.275 63.020 63.200 0.158 0.000 0.823 108 S HN 0.547 nan 8.310 nan 0.000 0.469 109 E N 1.211 121.526 120.200 0.191 0.000 2.077 109 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 109 E C 2.110 178.817 176.600 0.177 0.000 0.989 109 E CA 0.973 57.492 56.400 0.198 0.000 0.800 109 E CB -0.229 29.617 29.700 0.244 0.000 0.746 109 E HN 0.474 nan 8.360 nan 0.000 0.452 110 A N 1.159 124.066 122.820 0.145 0.000 1.902 110 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 110 A C 2.164 179.793 177.584 0.075 0.000 1.181 110 A CA 1.255 53.340 52.037 0.080 0.000 0.623 110 A CB -0.601 18.415 19.000 0.027 0.000 0.818 110 A HN 0.327 nan 8.150 nan 0.000 0.443 111 I N -0.302 120.306 120.570 0.062 0.000 2.127 111 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 111 I C 2.332 178.478 176.117 0.048 0.000 1.075 111 I CA 1.534 62.859 61.300 0.042 0.000 1.334 111 I CB -0.357 37.685 38.000 0.071 0.000 1.040 111 I HN 0.303 nan 8.210 nan 0.000 0.405 112 I N -0.273 120.374 120.570 0.129 0.000 2.286 112 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 112 I C 2.706 178.939 176.117 0.193 0.000 1.115 112 I CA 1.305 62.727 61.300 0.203 0.000 1.392 112 I CB -0.659 37.523 38.000 0.302 0.000 1.065 112 I HN 0.380 nan 8.210 nan 0.000 0.418 113 H N 0.750 119.874 119.070 0.090 0.000 2.353 113 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 113 H C 2.296 177.657 175.328 0.054 0.000 1.090 113 H CA 1.880 57.978 56.048 0.084 0.000 1.327 113 H CB 0.201 29.988 29.762 0.043 0.000 1.383 113 H HN 0.118 nan 8.280 nan 0.000 0.508 114 V N 1.379 121.353 119.914 0.100 0.000 2.358 114 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 114 V C 2.973 178.993 176.094 -0.123 0.000 1.047 114 V CA 1.341 63.632 62.300 -0.015 0.000 1.035 114 V CB -0.533 31.270 31.823 -0.033 0.000 0.658 114 V HN 0.320 nan 8.190 nan 0.000 0.452 115 L N -0.572 120.519 121.223 -0.219 0.000 2.093 115 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 115 L C 2.618 179.271 176.870 -0.361 0.000 1.085 115 L CA 1.841 56.416 54.840 -0.441 0.000 0.755 115 L CB -0.929 40.455 42.059 -1.124 0.000 0.904 115 L HN 0.488 nan 8.230 nan 0.000 0.435 116 H N -0.560 118.379 119.070 -0.217 0.000 2.353 116 H HA -0.177 4.379 4.556 0.001 0.000 0.300 116 H C 2.433 177.734 175.328 -0.045 0.000 1.090 116 H CA 1.873 58.001 56.048 0.132 0.000 1.327 116 H CB 0.374 30.216 29.762 0.132 0.000 1.383 116 H HN 0.240 nan 8.280 nan 0.000 0.508 117 S N -0.020 115.579 115.700 -0.169 0.000 2.345 117 S HA -0.076 4.394 4.470 -0.000 0.000 0.220 117 S C 2.266 176.707 174.600 -0.265 0.000 1.031 117 S CA 0.985 59.050 58.200 -0.226 0.000 0.996 117 S CB -0.006 63.091 63.200 -0.172 0.000 0.882 117 S HN 0.490 nan 8.310 nan 0.000 0.445 118 R N -0.571 119.734 120.500 -0.325 0.000 2.153 118 R HA 0.104 4.444 4.340 -0.000 0.000 0.218 118 R C 0.385 176.254 176.300 -0.717 0.000 1.072 118 R CA 0.844 56.621 56.100 -0.539 0.000 0.990 118 R CB -0.048 29.830 30.300 -0.702 0.000 0.889 118 R HN 0.473 nan 8.270 nan 0.000 0.452 119 H N 0.169 119.163 119.070 -0.127 0.000 2.429 119 H HA 0.179 4.734 4.556 -0.000 0.000 0.237 119 H C -1.863 173.448 175.328 -0.028 0.000 1.378 119 H CA -1.913 54.086 56.048 -0.081 0.000 1.170 119 H CB 0.906 30.613 29.762 -0.092 0.000 1.671 119 H HN 0.102 nan 8.280 nan 0.000 0.541 120 P HA -0.095 nan 4.420 nan 0.000 0.225 120 P C 1.654 178.970 177.300 0.026 0.000 1.148 120 P CA 0.903 63.988 63.100 -0.024 0.000 0.779 120 P CB 0.071 31.707 31.700 -0.105 0.000 0.780 121 G N -0.206 108.615 108.800 0.035 0.000 2.484 121 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 121 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 121 G C 1.344 176.253 174.900 0.016 0.000 1.130 121 G CA 0.295 45.409 45.100 0.024 0.000 0.784 121 G HN 0.286 nan 8.290 nan 0.000 0.543 122 N N -1.066 117.659 118.700 0.043 0.000 2.184 122 N HA 0.139 4.879 4.740 -0.000 0.000 0.234 122 N C -0.962 174.660 175.510 0.188 0.000 1.282 122 N CA -0.269 52.783 53.050 0.003 0.000 0.877 122 N CB 0.966 39.323 38.487 -0.217 0.000 1.184 122 N HN 0.174 nan 8.380 nan 0.000 0.510 123 F N 1.413 121.363 119.950 -0.001 0.000 2.623 123 F HA 0.436 4.962 4.527 -0.001 0.000 0.361 123 F C 0.955 176.782 175.800 0.045 0.000 1.469 123 F CA -0.842 57.179 58.000 0.035 0.000 1.126 123 F CB 0.173 39.213 39.000 0.068 0.000 1.221 123 F HN -0.162 nan 8.300 nan 0.000 0.536 124 G N 0.364 109.139 108.800 -0.042 0.000 2.516 124 G HA2 0.358 4.317 3.960 -0.000 0.000 0.276 124 G HA3 0.358 4.317 3.960 -0.000 0.000 0.276 124 G C 1.137 175.942 174.900 -0.159 0.000 1.390 124 G CA 0.048 45.113 45.100 -0.058 0.000 1.050 124 G HN 0.454 nan 8.290 nan 0.000 0.519 125 A N -0.658 122.102 122.820 -0.100 0.000 1.883 125 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 125 A C 2.032 179.524 177.584 -0.154 0.000 1.186 125 A CA 2.308 54.274 52.037 -0.119 0.000 0.624 125 A CB -0.572 18.389 19.000 -0.065 0.000 0.822 125 A HN 0.534 nan 8.150 nan 0.000 0.444 126 D N -0.046 120.284 120.400 -0.117 0.000 2.117 126 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 126 D C 2.265 178.478 176.300 -0.146 0.000 0.987 126 D CA 1.553 55.489 54.000 -0.105 0.000 0.829 126 D CB -0.465 40.298 40.800 -0.062 0.000 0.961 126 D HN 0.427 nan 8.370 nan 0.000 0.460 127 A N 0.811 123.524 122.820 -0.179 0.000 1.902 127 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 127 A C 2.158 179.481 177.584 -0.435 0.000 1.181 127 A CA 1.836 53.752 52.037 -0.203 0.000 0.623 127 A CB -0.725 18.201 19.000 -0.123 0.000 0.818 127 A HN 0.255 nan 8.150 nan 0.000 0.443 128 Q N -0.599 118.720 119.800 -0.802 0.000 2.124 128 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 128 Q C 2.020 177.835 176.000 -0.309 0.000 0.977 128 Q CA 1.629 56.874 55.803 -0.929 0.000 0.850 128 Q CB -0.536 27.726 28.738 -0.793 0.000 0.901 128 Q HN 0.566 nan 8.270 nan 0.000 0.429 129 G N 0.265 108.928 108.800 -0.228 0.000 2.418 129 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 129 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 129 G C 1.444 176.272 174.900 -0.119 0.000 1.158 129 G CA 0.846 45.867 45.100 -0.132 0.000 0.771 129 G HN 0.498 nan 8.290 nan 0.000 0.545 130 A N 0.152 122.892 122.820 -0.133 0.000 1.930 130 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 130 A C 2.298 179.809 177.584 -0.121 0.000 1.175 130 A CA 2.173 54.121 52.037 -0.149 0.000 0.627 130 A CB -0.336 18.588 19.000 -0.127 0.000 0.815 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 M N 0.611 120.201 119.600 -0.016 0.000 2.132 131 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 131 M C 1.649 177.984 176.300 0.059 0.000 1.065 131 M CA 2.166 57.525 55.300 0.099 0.000 1.122 131 M CB -0.863 31.959 32.600 0.369 0.000 1.365 131 M HN 0.494 nan 8.290 nan 0.000 0.411 132 N N 0.017 118.739 118.700 0.036 0.000 2.120 132 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 132 N C 1.737 177.242 175.510 -0.007 0.000 1.024 132 N CA 1.754 54.825 53.050 0.034 0.000 0.852 132 N CB -0.215 38.282 38.487 0.017 0.000 1.003 132 N HN 0.479 nan 8.380 nan 0.000 0.424 133 K N -0.441 119.918 120.400 -0.068 0.000 2.057 133 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 133 K C 1.842 178.369 176.600 -0.122 0.000 1.049 133 K CA 1.237 57.459 56.287 -0.109 0.000 0.931 133 K CB -0.249 32.144 32.500 -0.178 0.000 0.714 133 K HN 0.283 nan 8.250 nan 0.000 0.440 134 A N 0.973 123.691 122.820 -0.169 0.000 1.898 134 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 134 A C 2.044 179.671 177.584 0.072 0.000 1.181 134 A CA 1.153 53.116 52.037 -0.123 0.000 0.620 134 A CB -0.511 18.405 19.000 -0.140 0.000 0.819 134 A HN 0.285 nan 8.150 nan 0.000 0.442 135 L N -0.794 120.467 121.223 0.065 0.000 2.156 135 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 135 L C 2.499 179.475 176.870 0.177 0.000 1.095 135 L CA 1.218 56.140 54.840 0.137 0.000 0.770 135 L CB -0.540 41.583 42.059 0.107 0.000 0.914 135 L HN 0.470 nan 8.230 nan 0.000 0.439 136 E N 0.091 120.345 120.200 0.090 0.000 2.106 136 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 136 E C 2.104 178.736 176.600 0.054 0.000 0.984 136 E CA 0.896 57.330 56.400 0.056 0.000 0.806 136 E CB -0.060 29.651 29.700 0.019 0.000 0.750 136 E HN 0.259 nan 8.360 nan 0.000 0.458 137 L N 0.710 121.986 121.223 0.088 0.000 2.046 137 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 137 L C 2.112 179.073 176.870 0.151 0.000 1.077 137 L CA 1.496 56.411 54.840 0.124 0.000 0.747 137 L CB -0.568 41.604 42.059 0.189 0.000 0.896 137 L HN 0.072 nan 8.230 nan 0.000 0.432 138 F N 0.663 120.626 119.950 0.021 0.000 2.069 138 F HA -0.218 4.310 4.527 0.001 0.000 0.298 138 F C 2.507 178.228 175.800 -0.132 0.000 1.113 138 F CA 1.885 59.820 58.000 -0.108 0.000 1.214 138 F CB -0.395 38.538 39.000 -0.112 0.000 0.978 138 F HN 0.018 nan 8.300 nan 0.000 0.474 139 R N 0.371 120.695 120.500 -0.294 0.000 2.092 139 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 139 R C 2.370 178.477 176.300 -0.322 0.000 1.119 139 R CA 1.490 57.341 56.100 -0.415 0.000 0.970 139 R CB -0.512 29.701 30.300 -0.144 0.000 0.864 139 R HN 0.359 nan 8.270 nan 0.000 0.440 140 K N 1.119 121.414 120.400 -0.175 0.000 2.026 140 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 140 K C 1.175 177.687 176.600 -0.146 0.000 1.048 140 K CA 1.972 58.186 56.287 -0.122 0.000 0.929 140 K CB 0.040 32.511 32.500 -0.048 0.000 0.713 140 K HN -0.022 nan 8.250 nan 0.000 0.439 141 D N 0.749 121.064 120.400 -0.141 0.000 2.178 141 D HA -0.107 4.532 4.640 -0.000 0.000 0.202 141 D C 1.902 178.058 176.300 -0.240 0.000 0.974 141 D CA 0.669 54.602 54.000 -0.113 0.000 0.841 141 D CB 0.027 40.849 40.800 0.037 0.000 0.953 141 D HN 0.208 nan 8.370 nan 0.000 0.478 142 I N 1.057 121.350 120.570 -0.461 0.000 2.252 142 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 142 I C 2.362 178.118 176.117 -0.602 0.000 1.102 142 I CA 0.596 61.523 61.300 -0.621 0.000 1.385 142 I CB -1.022 36.396 38.000 -0.969 0.000 1.064 142 I HN -0.114 nan 8.210 nan 0.000 0.414 143 A N 0.910 123.451 122.820 -0.465 0.000 1.908 143 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 143 A C 2.564 180.090 177.584 -0.097 0.000 1.181 143 A CA 2.028 53.902 52.037 -0.272 0.000 0.627 143 A CB -0.750 18.144 19.000 -0.177 0.000 0.818 143 A HN 0.415 nan 8.150 nan 0.000 0.445 144 A N -0.448 122.314 122.820 -0.096 0.000 1.902 144 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 144 A C 2.080 179.669 177.584 0.008 0.000 1.181 144 A CA 2.324 54.342 52.037 -0.032 0.000 0.623 144 A CB -0.371 18.609 19.000 -0.033 0.000 0.818 144 A HN 0.427 nan 8.150 nan 0.000 0.443 145 K N -1.230 119.164 120.400 -0.010 0.000 2.097 145 K HA -0.095 4.224 4.320 -0.000 0.000 0.205 145 K C 1.708 178.416 176.600 0.180 0.000 1.050 145 K CA 1.221 57.540 56.287 0.054 0.000 0.938 145 K CB -0.576 31.936 32.500 0.020 0.000 0.718 145 K HN 0.442 nan 8.250 nan 0.000 0.442 146 Y N 1.281 121.592 120.300 0.017 0.000 2.165 146 Y HA -0.196 4.353 4.550 -0.002 0.000 0.286 146 Y C 2.205 178.135 175.900 0.049 0.000 1.155 146 Y CA 1.398 59.545 58.100 0.078 0.000 1.164 146 Y CB -0.639 37.864 38.460 0.072 0.000 0.978 146 Y HN 0.152 nan 8.280 nan 0.000 0.513 147 K N 0.510 121.015 120.400 0.175 0.000 2.032 147 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 147 K C 1.832 178.471 176.600 0.064 0.000 1.048 147 K CA 1.972 58.306 56.287 0.078 0.000 0.927 147 K CB -0.121 32.403 32.500 0.040 0.000 0.712 147 K HN 0.346 nan 8.250 nan 0.000 0.441 148 E N 0.288 120.529 120.200 0.068 0.000 2.204 148 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 148 E C 1.763 178.396 176.600 0.055 0.000 0.989 148 E CA 0.914 57.345 56.400 0.051 0.000 0.824 148 E CB 0.044 29.771 29.700 0.046 0.000 0.756 148 E HN 0.321 nan 8.360 nan 0.000 0.477 149 L N -0.706 120.566 121.223 0.081 0.000 2.558 149 L HA 0.155 4.495 4.340 -0.000 0.000 0.225 149 L C 1.359 178.260 176.870 0.051 0.000 1.128 149 L CA 0.382 55.261 54.840 0.065 0.000 0.868 149 L CB 0.149 42.258 42.059 0.084 0.000 1.006 149 L HN 0.289 nan 8.230 nan 0.000 0.454 150 G N -0.761 108.075 108.800 0.060 0.000 2.141 150 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.242 150 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.242 150 G C -0.146 174.799 174.900 0.075 0.000 0.982 150 G CA -0.280 44.847 45.100 0.046 0.000 0.662 150 G HN 0.239 nan 8.290 nan 0.000 0.527 151 Y N 1.022 121.267 120.300 -0.092 0.000 2.328 151 Y HA 0.577 5.128 4.550 0.003 0.000 0.337 151 Y C 1.297 177.125 175.900 -0.120 0.000 1.008 151 Y CA -0.365 57.631 58.100 -0.173 0.000 1.129 151 Y CB 1.420 39.656 38.460 -0.374 0.000 1.185 151 Y HN 0.176 nan 8.280 nan 0.000 0.476 152 Q N 4.585 124.068 119.800 -0.528 0.000 2.124 152 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 152 Q C 0.876 176.502 176.000 -0.624 0.000 0.977 152 Q CA 1.273 56.798 55.803 -0.463 0.000 0.850 152 Q CB -0.280 28.258 28.738 -0.332 0.000 0.901 152 Q HN 1.149 nan 8.270 nan 0.000 0.429 153 G N 0.000 107.961 108.800 -1.399 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.621 45.100 -0.798 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925