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 3cc2_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.201 176.300 -0.164 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.229 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 H N 1.720 120.777 119.070 -0.021 0.000 2.533 2 H HA 0.844 5.400 4.556 -0.000 0.000 0.343 2 H C -0.112 175.225 175.328 0.015 0.000 1.160 2 H CA -0.678 55.395 56.048 0.042 0.000 1.218 2 H CB 1.976 31.828 29.762 0.150 0.000 1.566 2 H HN 0.743 nan 8.280 nan 0.000 0.522 3 A N 3.201 126.133 122.820 0.186 0.000 2.260 3 A HA 0.395 4.715 4.320 -0.000 0.000 0.314 3 A C -0.769 176.875 177.584 0.100 0.000 1.257 3 A CA -0.563 51.525 52.037 0.086 0.000 0.871 3 A CB 0.217 19.241 19.000 0.040 0.000 1.166 3 A HN 0.560 nan 8.150 nan 0.000 0.522 4 L N 3.667 124.933 121.223 0.071 0.000 2.296 4 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 4 L C -1.022 175.881 176.870 0.056 0.000 1.023 4 L CA -0.642 54.243 54.840 0.076 0.000 0.812 4 L CB 1.717 43.800 42.059 0.040 0.000 1.223 4 L HN 0.465 nan 8.230 nan 0.000 0.421 5 V N 3.711 123.659 119.914 0.057 0.000 2.531 5 V HA 0.249 4.369 4.120 -0.000 0.000 0.301 5 V C -0.150 175.984 176.094 0.068 0.000 1.034 5 V CA -0.707 61.626 62.300 0.055 0.000 0.865 5 V CB 1.779 33.616 31.823 0.024 0.000 0.995 5 V HN 0.733 nan 8.190 nan 0.000 0.424 6 Q N 3.396 123.246 119.800 0.084 0.000 2.296 6 Q HA 0.423 4.763 4.340 -0.000 0.000 0.262 6 Q C -0.090 175.959 176.000 0.081 0.000 0.981 6 Q CA -0.037 55.815 55.803 0.082 0.000 0.905 6 Q CB 0.916 29.692 28.738 0.063 0.000 1.186 6 Q HN 0.808 nan 8.270 nan 0.000 0.399 7 L N 3.164 124.433 121.223 0.077 0.000 2.781 7 L HA 0.350 4.690 4.340 -0.000 0.000 0.245 7 L C 0.235 177.153 176.870 0.080 0.000 1.118 7 L CA 0.012 54.884 54.840 0.053 0.000 0.918 7 L CB 0.443 42.470 42.059 -0.054 0.000 1.246 7 L HN 0.515 nan 8.230 nan 0.000 0.526 8 R N 0.187 120.762 120.500 0.125 0.000 2.534 8 R HA 0.485 4.825 4.340 -0.000 0.000 0.301 8 R C 0.098 176.471 176.300 0.122 0.000 0.961 8 R CA -0.540 55.659 56.100 0.165 0.000 0.871 8 R CB 1.931 32.414 30.300 0.306 0.000 1.170 8 R HN -0.018 nan 8.270 nan 0.000 0.446 9 G N 0.738 109.584 108.800 0.076 0.000 2.699 9 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.246 9 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.246 9 G C 0.789 175.661 174.900 -0.047 0.000 1.219 9 G CA -0.290 44.818 45.100 0.014 0.000 0.866 9 G HN 0.861 nan 8.290 nan 0.000 0.572 10 E N -1.149 119.005 120.200 -0.077 0.000 2.208 10 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 10 E C 0.655 177.189 176.600 -0.109 0.000 0.988 10 E CA 0.170 56.496 56.400 -0.123 0.000 0.828 10 E CB -0.154 29.483 29.700 -0.105 0.000 0.763 10 E HN 0.125 nan 8.360 nan 0.000 0.478 11 V N 3.318 123.193 119.914 -0.064 0.000 2.493 11 V HA -0.085 4.035 4.120 -0.000 0.000 0.292 11 V C 0.254 176.313 176.094 -0.058 0.000 1.016 11 V CA 0.511 62.780 62.300 -0.052 0.000 1.097 11 V CB -0.067 31.741 31.823 -0.026 0.000 0.947 11 V HN 0.473 nan 8.190 nan 0.000 0.479 12 N N 0.791 119.446 118.700 -0.075 0.000 2.965 12 N HA -0.192 4.548 4.740 -0.000 0.000 0.232 12 N C 0.096 175.512 175.510 -0.156 0.000 0.913 12 N CA 1.620 54.616 53.050 -0.089 0.000 0.981 12 N CB -0.898 37.560 38.487 -0.048 0.000 1.077 12 N HN 0.916 nan 8.380 nan 0.000 0.589 13 M N 0.564 120.038 119.600 -0.211 0.000 2.235 13 M HA 0.293 4.773 4.480 -0.000 0.000 0.351 13 M C 0.331 176.457 176.300 -0.290 0.000 1.178 13 M CA -0.234 54.840 55.300 -0.378 0.000 1.143 13 M CB 0.762 32.931 32.600 -0.719 0.000 1.530 13 M HN -0.030 nan 8.290 nan 0.000 0.461 14 H N 2.967 121.940 119.070 -0.161 0.000 3.038 14 H HA -0.022 4.534 4.556 -0.000 0.000 0.338 14 H C 0.825 176.079 175.328 -0.123 0.000 1.041 14 H CA 0.862 56.853 56.048 -0.095 0.000 1.394 14 H CB 0.613 30.350 29.762 -0.041 0.000 1.357 14 H HN 0.855 nan 8.280 nan 0.000 0.600 15 T N 1.806 116.395 114.554 0.058 0.000 2.788 15 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 15 T C 1.478 176.167 174.700 -0.018 0.000 1.044 15 T CA 1.477 63.573 62.100 -0.007 0.000 1.139 15 T CB -0.056 68.811 68.868 -0.001 0.000 0.867 15 T HN 0.696 nan 8.240 nan 0.000 0.454 16 D N 1.273 121.672 120.400 -0.002 0.000 2.219 16 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 16 D C 1.878 178.159 176.300 -0.031 0.000 0.970 16 D CA 0.672 54.658 54.000 -0.025 0.000 0.851 16 D CB -0.585 40.193 40.800 -0.038 0.000 0.943 16 D HN 0.412 nan 8.370 nan 0.000 0.488 17 I N -0.076 120.481 120.570 -0.023 0.000 2.480 17 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 17 I C 2.764 178.812 176.117 -0.114 0.000 1.124 17 I CA 0.557 61.827 61.300 -0.050 0.000 1.444 17 I CB -0.301 37.667 38.000 -0.053 0.000 1.098 17 I HN 0.013 nan 8.210 nan 0.000 0.428 18 Q N 1.043 120.759 119.800 -0.140 0.000 2.079 18 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 18 Q C 1.588 177.516 176.000 -0.121 0.000 0.974 18 Q CA 1.714 57.423 55.803 -0.157 0.000 0.840 18 Q CB 0.144 28.793 28.738 -0.148 0.000 0.898 18 Q HN 0.396 nan 8.270 nan 0.000 0.430 19 D N -0.517 119.832 120.400 -0.085 0.000 2.178 19 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 19 D C 1.694 177.951 176.300 -0.072 0.000 0.980 19 D CA 1.370 55.329 54.000 -0.068 0.000 0.842 19 D CB -0.194 40.579 40.800 -0.046 0.000 0.948 19 D HN 0.251 nan 8.370 nan 0.000 0.472 20 T N 0.839 115.353 114.554 -0.068 0.000 2.777 20 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 20 T C 2.176 176.835 174.700 -0.068 0.000 1.040 20 T CA 0.451 62.518 62.100 -0.056 0.000 1.141 20 T CB -0.159 68.685 68.868 -0.041 0.000 0.868 20 T HN 0.137 nan 8.240 nan 0.000 0.444 21 L N 0.702 121.867 121.223 -0.097 0.000 2.131 21 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 21 L C 2.654 179.401 176.870 -0.206 0.000 1.092 21 L CA 1.357 56.124 54.840 -0.122 0.000 0.759 21 L CB -0.531 41.447 42.059 -0.135 0.000 0.903 21 L HN 0.361 nan 8.230 nan 0.000 0.435 22 E N -0.264 119.788 120.200 -0.247 0.000 2.152 22 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 22 E C 2.245 178.743 176.600 -0.170 0.000 0.983 22 E CA 0.985 57.156 56.400 -0.382 0.000 0.818 22 E CB -0.062 29.508 29.700 -0.217 0.000 0.758 22 E HN 0.510 nan 8.360 nan 0.000 0.467 23 M N 0.300 119.852 119.600 -0.080 0.000 2.394 23 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 23 M C 1.491 177.799 176.300 0.014 0.000 1.073 23 M CA 0.955 56.244 55.300 -0.018 0.000 1.111 23 M CB 0.174 32.761 32.600 -0.022 0.000 1.401 23 M HN 0.069 nan 8.290 nan 0.000 0.448 24 L N 0.493 121.710 121.223 -0.010 0.000 2.685 24 L HA 0.121 4.461 4.340 -0.000 0.000 0.233 24 L C 0.145 177.019 176.870 0.006 0.000 1.173 24 L CA -0.215 54.646 54.840 0.034 0.000 0.961 24 L CB -0.488 41.590 42.059 0.032 0.000 1.217 24 L HN 0.416 nan 8.230 nan 0.000 0.478 25 N N 0.963 119.654 118.700 -0.016 0.000 2.753 25 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 25 N C 0.109 175.630 175.510 0.019 0.000 1.097 25 N CA 1.161 54.240 53.050 0.048 0.000 0.786 25 N CB -1.357 37.197 38.487 0.111 0.000 1.137 25 N HN 0.554 nan 8.380 nan 0.000 0.566 26 I N -1.731 118.743 120.570 -0.161 0.000 2.339 26 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 26 I C 0.383 176.299 176.117 -0.335 0.000 0.994 26 I CA -0.500 60.764 61.300 -0.060 0.000 1.191 26 I CB 0.994 38.999 38.000 0.007 0.000 1.343 26 I HN -0.071 nan 8.210 nan 0.000 0.458 27 H N 4.692 123.725 119.070 -0.061 0.000 3.058 27 H HA 0.437 4.993 4.556 -0.000 0.000 0.266 27 H C -0.600 174.302 175.328 -0.710 0.000 1.135 27 H CA -0.200 55.645 56.048 -0.338 0.000 1.174 27 H CB 0.296 29.841 29.762 -0.362 0.000 1.581 27 H HN 0.591 nan 8.280 nan 0.000 0.553 28 H N -0.925 117.991 119.070 -0.257 0.000 2.985 28 H HA 0.273 4.829 4.556 -0.000 0.000 0.360 28 H C -0.508 174.658 175.328 -0.270 0.000 1.221 28 H CA -0.944 54.861 56.048 -0.405 0.000 1.121 28 H CB 1.635 30.897 29.762 -0.832 0.000 1.854 28 H HN -0.143 nan 8.280 nan 0.000 0.551 29 V N 2.205 122.111 119.914 -0.012 0.000 2.715 29 V HA -0.053 4.067 4.120 -0.000 0.000 0.299 29 V C 0.628 176.775 176.094 0.089 0.000 1.054 29 V CA 0.158 62.481 62.300 0.039 0.000 1.077 29 V CB 0.373 32.224 31.823 0.046 0.000 0.972 29 V HN 0.883 nan 8.190 nan 0.000 0.484 30 N N 0.856 119.634 118.700 0.130 0.000 2.965 30 N HA -0.182 4.558 4.740 -0.000 0.000 0.232 30 N C 0.133 175.797 175.510 0.256 0.000 0.913 30 N CA 1.057 54.206 53.050 0.165 0.000 0.981 30 N CB -1.486 37.084 38.487 0.138 0.000 1.077 30 N HN 0.896 nan 8.380 nan 0.000 0.589 31 H N -0.344 118.770 119.070 0.074 0.000 2.580 31 H HA 0.410 4.966 4.556 -0.000 0.000 0.322 31 H C 0.105 175.462 175.328 0.047 0.000 1.082 31 H CA -0.114 55.978 56.048 0.072 0.000 1.383 31 H CB 1.409 31.240 29.762 0.115 0.000 1.450 31 H HN 0.271 nan 8.280 nan 0.000 0.505 32 C N 3.523 122.872 119.300 0.081 0.000 2.493 32 C HA 0.604 5.064 4.460 -0.000 0.000 0.326 32 C C 0.132 175.133 174.990 0.018 0.000 1.200 32 C CA -0.085 58.959 59.018 0.043 0.000 1.739 32 C CB 1.528 29.279 27.740 0.017 0.000 2.300 32 C HN 0.864 nan 8.230 nan 0.000 0.500 33 T N 3.796 118.360 114.554 0.016 0.000 2.883 33 T HA 0.604 4.954 4.350 -0.000 0.000 0.301 33 T C -1.612 173.079 174.700 -0.017 0.000 1.158 33 T CA -0.455 61.644 62.100 -0.001 0.000 1.007 33 T CB 1.031 69.904 68.868 0.008 0.000 1.186 33 T HN 0.690 nan 8.240 nan 0.000 0.499 34 L N 3.066 124.264 121.223 -0.043 0.000 2.296 34 L HA 0.806 5.146 4.340 -0.000 0.000 0.286 34 L C -0.388 176.398 176.870 -0.139 0.000 1.023 34 L CA -1.121 53.680 54.840 -0.066 0.000 0.812 34 L CB 1.681 43.700 42.059 -0.067 0.000 1.223 34 L HN 0.385 nan 8.230 nan 0.000 0.421 35 V N 5.369 125.181 119.914 -0.170 0.000 2.531 35 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 35 V C -2.421 173.442 176.094 -0.384 0.000 1.034 35 V CA -2.107 59.964 62.300 -0.381 0.000 0.865 35 V CB 2.477 34.089 31.823 -0.351 0.000 0.995 35 V HN 0.491 nan 8.190 nan 0.000 0.424 36 P HA 0.183 nan 4.420 nan 0.000 0.269 36 P C -0.751 176.426 177.300 -0.205 0.000 1.209 36 P CA 0.140 63.061 63.100 -0.299 0.000 0.776 36 P CB 0.344 31.909 31.700 -0.225 0.000 0.876 37 E N 1.494 121.608 120.200 -0.144 0.000 1.856 37 E HA 0.154 4.504 4.350 -0.000 0.000 0.263 37 E C -0.239 176.368 176.600 0.011 0.000 1.137 37 E CA -0.014 56.335 56.400 -0.085 0.000 1.007 37 E CB -0.090 29.503 29.700 -0.179 0.000 1.117 37 E HN 0.408 nan 8.360 nan 0.000 0.438 38 T N 0.516 115.132 114.554 0.104 0.000 2.927 38 T HA 0.113 4.463 4.350 -0.000 0.000 0.286 38 T C 0.735 175.489 174.700 0.090 0.000 1.040 38 T CA -0.837 61.329 62.100 0.110 0.000 1.010 38 T CB 1.431 70.406 68.868 0.177 0.000 1.177 38 T HN 0.184 nan 8.240 nan 0.000 0.546 39 D N 0.823 121.252 120.400 0.048 0.000 2.117 39 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 39 D C 2.216 178.521 176.300 0.008 0.000 0.982 39 D CA 1.233 55.249 54.000 0.027 0.000 0.828 39 D CB -0.340 40.465 40.800 0.009 0.000 0.967 39 D HN 0.557 nan 8.370 nan 0.000 0.464 40 A N 0.230 123.033 122.820 -0.027 0.000 1.877 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 40 A C 2.100 179.608 177.584 -0.128 0.000 1.186 40 A CA 1.203 53.172 52.037 -0.113 0.000 0.620 40 A CB -1.140 17.736 19.000 -0.206 0.000 0.822 40 A HN 0.287 nan 8.150 nan 0.000 0.443 41 Y N -1.040 119.246 120.300 -0.023 0.000 2.373 41 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 41 Y C 2.653 178.528 175.900 -0.041 0.000 1.129 41 Y CA 1.364 59.445 58.100 -0.032 0.000 1.226 41 Y CB -0.072 38.371 38.460 -0.028 0.000 1.000 41 Y HN 0.240 nan 8.280 nan 0.000 0.549 42 R N 0.010 120.584 120.500 0.122 0.000 2.081 42 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 42 R C 2.474 178.782 176.300 0.013 0.000 1.131 42 R CA 1.320 57.458 56.100 0.063 0.000 0.960 42 R CB -0.673 29.666 30.300 0.066 0.000 0.856 42 R HN 0.424 nan 8.270 nan 0.000 0.436 43 G N 0.443 109.246 108.800 0.005 0.000 2.422 43 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 43 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 43 G C 1.423 176.309 174.900 -0.024 0.000 1.146 43 G CA 0.701 45.794 45.100 -0.013 0.000 0.769 43 G HN 0.216 nan 8.290 nan 0.000 0.547 44 M N 0.654 120.241 119.600 -0.022 0.000 2.117 44 M HA -0.073 4.407 4.480 -0.000 0.000 0.262 44 M C 2.842 179.114 176.300 -0.046 0.000 1.065 44 M CA 1.670 56.956 55.300 -0.023 0.000 1.114 44 M CB -0.498 32.104 32.600 0.003 0.000 1.361 44 M HN 0.246 nan 8.290 nan 0.000 0.408 45 V N -1.731 118.127 119.914 -0.093 0.000 2.548 45 V HA -0.046 4.074 4.120 -0.000 0.000 0.249 45 V C 2.334 178.281 176.094 -0.245 0.000 1.055 45 V CA 1.589 63.737 62.300 -0.253 0.000 1.065 45 V CB -1.500 30.019 31.823 -0.507 0.000 0.681 45 V HN 0.352 nan 8.190 nan 0.000 0.462 46 A N 0.461 123.199 122.820 -0.136 0.000 1.933 46 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 46 A C 2.406 179.988 177.584 -0.003 0.000 1.175 46 A CA 2.077 54.084 52.037 -0.050 0.000 0.628 46 A CB -0.607 18.388 19.000 -0.009 0.000 0.814 46 A HN 0.624 nan 8.150 nan 0.000 0.444 47 K N -0.513 119.886 120.400 -0.003 0.000 2.148 47 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 47 K C 1.245 177.896 176.600 0.086 0.000 1.050 47 K CA 1.300 57.606 56.287 0.032 0.000 0.942 47 K CB -0.056 32.451 32.500 0.011 0.000 0.724 47 K HN 0.244 nan 8.250 nan 0.000 0.446 48 V N 1.935 121.886 119.914 0.061 0.000 3.608 48 V HA -0.107 4.013 4.120 -0.000 0.000 0.269 48 V C 1.826 178.019 176.094 0.165 0.000 1.245 48 V CA 0.465 62.846 62.300 0.134 0.000 1.138 48 V CB -0.367 31.484 31.823 0.047 0.000 0.841 48 V HN 0.464 nan 8.190 nan 0.000 0.451 49 N N 1.640 120.393 118.700 0.088 0.000 2.139 49 N HA -0.276 4.464 4.740 -0.000 0.000 0.199 49 N C 1.133 176.695 175.510 0.087 0.000 1.003 49 N CA 2.225 55.349 53.050 0.123 0.000 0.892 49 N CB -0.016 38.539 38.487 0.113 0.000 1.039 49 N HN 0.542 nan 8.380 nan 0.000 0.461 50 D N -1.316 119.064 120.400 -0.034 0.000 2.340 50 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 50 D C 0.102 176.041 176.300 -0.603 0.000 1.039 50 D CA 0.390 54.183 54.000 -0.344 0.000 0.866 50 D CB -0.034 40.444 40.800 -0.536 0.000 0.913 50 D HN 0.386 nan 8.370 nan 0.000 0.523 51 F N 0.314 120.281 119.950 0.029 0.000 2.791 51 F HA 0.265 4.792 4.527 -0.000 0.000 0.316 51 F C 0.144 175.956 175.800 0.020 0.000 1.134 51 F CA -0.429 57.577 58.000 0.011 0.000 1.222 51 F CB 1.040 40.039 39.000 -0.001 0.000 1.034 51 F HN -0.310 nan 8.300 nan 0.000 0.516 52 V N 0.024 120.036 119.914 0.164 0.000 3.206 52 V HA 0.883 5.003 4.120 -0.000 0.000 0.305 52 V C -1.432 174.759 176.094 0.162 0.000 1.257 52 V CA -0.975 61.416 62.300 0.152 0.000 1.057 52 V CB 2.329 34.249 31.823 0.162 0.000 1.075 52 V HN 0.002 nan 8.190 nan 0.000 0.443 53 A N 2.894 125.787 122.820 0.121 0.000 2.343 53 A HA 0.963 5.283 4.320 -0.000 0.000 0.308 53 A C -1.177 176.441 177.584 0.057 0.000 1.092 53 A CA -0.373 51.668 52.037 0.007 0.000 0.751 53 A CB 1.036 19.905 19.000 -0.219 0.000 1.203 53 A HN 1.529 nan 8.150 nan 0.000 0.452 54 F N 0.406 120.278 119.950 -0.129 0.000 2.662 54 F HA 0.950 5.477 4.527 -0.000 0.000 0.312 54 F C 0.036 175.733 175.800 -0.172 0.000 1.113 54 F CA -0.299 57.615 58.000 -0.143 0.000 0.951 54 F CB 1.413 40.345 39.000 -0.113 0.000 1.344 54 F HN 1.340 nan 8.300 nan 0.000 0.462 55 G N 0.655 109.384 108.800 -0.118 0.000 2.328 55 G HA2 0.287 4.247 3.960 -0.000 0.000 0.299 55 G HA3 0.287 4.247 3.960 -0.000 0.000 0.299 55 G C -2.340 172.652 174.900 0.153 0.000 1.435 55 G CA -1.026 43.956 45.100 -0.196 0.000 0.865 55 G HN 1.054 nan 8.290 nan 0.000 0.601 56 E N 1.525 121.908 120.200 0.305 0.000 2.180 56 E HA 0.411 4.761 4.350 -0.000 0.000 0.283 56 E C -1.904 174.753 176.600 0.095 0.000 1.061 56 E CA -1.624 54.921 56.400 0.241 0.000 0.861 56 E CB 1.095 30.911 29.700 0.194 0.000 1.056 56 E HN 0.248 nan 8.360 nan 0.000 0.407 57 P HA 0.035 nan 4.420 nan 0.000 0.278 57 P C -0.648 176.665 177.300 0.022 0.000 1.258 57 P CA -0.511 62.606 63.100 0.029 0.000 0.811 57 P CB 1.222 32.931 31.700 0.016 0.000 1.063 58 S N -0.055 115.657 115.700 0.019 0.000 2.632 58 S HA 0.077 4.547 4.470 -0.000 0.000 0.267 58 S C 1.442 176.054 174.600 0.021 0.000 1.276 58 S CA -0.178 58.035 58.200 0.022 0.000 0.998 58 S CB 0.885 64.098 63.200 0.022 0.000 0.953 58 S HN 0.470 nan 8.310 nan 0.000 0.547 59 Q N 1.067 120.887 119.800 0.033 0.000 2.045 59 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 59 Q C 1.798 177.817 176.000 0.031 0.000 0.991 59 Q CA 2.588 58.417 55.803 0.044 0.000 0.851 59 Q CB -0.532 28.252 28.738 0.076 0.000 0.911 59 Q HN 0.904 nan 8.270 nan 0.000 0.418 60 E N -0.819 119.397 120.200 0.027 0.000 2.038 60 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 60 E C 2.111 178.718 176.600 0.011 0.000 1.000 60 E CA 1.724 58.136 56.400 0.019 0.000 0.803 60 E CB -0.354 29.356 29.700 0.016 0.000 0.750 60 E HN 0.403 nan 8.360 nan 0.000 0.448 61 T N 1.948 116.508 114.554 0.010 0.000 2.684 61 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 61 T C 1.870 176.570 174.700 -0.000 0.000 1.036 61 T CA 1.112 63.215 62.100 0.004 0.000 1.148 61 T CB -0.327 68.544 68.868 0.005 0.000 0.863 61 T HN 0.015 nan 8.240 nan 0.000 0.436 62 L N 1.368 122.591 121.223 0.000 0.000 2.042 62 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 62 L C 2.296 179.160 176.870 -0.009 0.000 1.076 62 L CA 1.779 56.614 54.840 -0.008 0.000 0.749 62 L CB -0.703 41.349 42.059 -0.012 0.000 0.893 62 L HN 0.290 nan 8.230 nan 0.000 0.432 63 E N -1.441 118.759 120.200 0.000 0.000 2.110 63 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 63 E C 1.913 178.511 176.600 -0.002 0.000 0.988 63 E CA 1.656 58.058 56.400 0.003 0.000 0.804 63 E CB -0.148 29.560 29.700 0.013 0.000 0.745 63 E HN 0.546 nan 8.360 nan 0.000 0.458 64 T N 0.621 115.173 114.554 -0.004 0.000 2.737 64 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 64 T C 2.100 176.791 174.700 -0.016 0.000 1.038 64 T CA 1.002 63.097 62.100 -0.008 0.000 1.144 64 T CB -0.147 68.716 68.868 -0.007 0.000 0.866 64 T HN -0.020 nan 8.240 nan 0.000 0.434 65 V N 1.400 121.304 119.914 -0.017 0.000 2.427 65 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 65 V C 2.472 178.545 176.094 -0.035 0.000 1.051 65 V CA 1.244 63.530 62.300 -0.024 0.000 1.048 65 V CB -0.644 31.168 31.823 -0.019 0.000 0.666 65 V HN 0.412 nan 8.190 nan 0.000 0.456 66 L N 0.000 121.204 121.223 -0.033 0.000 2.017 66 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 66 L C 2.753 179.593 176.870 -0.050 0.000 1.073 66 L CA 1.660 56.474 54.840 -0.044 0.000 0.745 66 L CB -0.754 41.286 42.059 -0.031 0.000 0.894 66 L HN 0.370 nan 8.230 nan 0.000 0.432 67 A N -1.054 121.747 122.820 -0.031 0.000 1.877 67 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 67 A C 2.422 179.979 177.584 -0.044 0.000 1.186 67 A CA 2.532 54.552 52.037 -0.028 0.000 0.620 67 A CB -0.904 18.090 19.000 -0.010 0.000 0.822 67 A HN 0.391 nan 8.150 nan 0.000 0.443 68 T N -2.066 112.463 114.554 -0.041 0.000 2.896 68 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 68 T C 1.709 176.376 174.700 -0.056 0.000 1.050 68 T CA 1.174 63.247 62.100 -0.045 0.000 1.140 68 T CB -0.124 68.721 68.868 -0.038 0.000 0.877 68 T HN 0.345 nan 8.240 nan 0.000 0.457 69 R N 0.478 120.941 120.500 -0.062 0.000 2.476 69 R HA 0.501 4.841 4.340 -0.000 0.000 0.276 69 R C 0.591 176.827 176.300 -0.106 0.000 0.941 69 R CA -0.025 56.030 56.100 -0.075 0.000 1.088 69 R CB -0.209 30.056 30.300 -0.058 0.000 1.216 69 R HN 0.364 nan 8.270 nan 0.000 0.533 70 A N 1.644 124.391 122.820 -0.121 0.000 2.407 70 A HA 0.323 4.643 4.320 -0.000 0.000 0.248 70 A C -0.160 177.285 177.584 -0.231 0.000 1.082 70 A CA 0.177 52.117 52.037 -0.161 0.000 0.785 70 A CB 0.498 19.402 19.000 -0.159 0.000 1.020 70 A HN 0.160 nan 8.150 nan 0.000 0.489 71 E N 1.512 121.566 120.200 -0.244 0.000 2.393 71 E HA 0.440 4.790 4.350 -0.000 0.000 0.273 71 E C -2.793 173.617 176.600 -0.317 0.000 0.918 71 E CA -1.951 54.279 56.400 -0.283 0.000 0.773 71 E CB 1.961 31.556 29.700 -0.175 0.000 1.275 71 E HN 0.412 nan 8.360 nan 0.000 0.451 72 P HA 0.032 nan 4.420 nan 0.000 0.274 72 P C 0.487 177.749 177.300 -0.063 0.000 1.256 72 P CA -0.500 62.480 63.100 -0.200 0.000 0.795 72 P CB 0.597 32.246 31.700 -0.084 0.000 1.038 73 L N -0.148 121.086 121.223 0.017 0.000 2.127 73 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 73 L C 0.540 177.415 176.870 0.009 0.000 1.089 73 L CA 2.023 56.876 54.840 0.021 0.000 0.757 73 L CB -0.932 41.156 42.059 0.048 0.000 0.899 73 L HN 0.437 nan 8.230 nan 0.000 0.434 74 E N -1.999 118.209 120.200 0.013 0.000 2.308 74 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 74 E C -0.227 176.377 176.600 0.005 0.000 0.890 74 E CA -0.096 56.309 56.400 0.008 0.000 0.754 74 E CB 1.757 31.468 29.700 0.018 0.000 1.207 74 E HN 0.099 nan 8.360 nan 0.000 0.426 75 G N 2.285 111.082 108.800 -0.005 0.000 2.603 75 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 75 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 75 G C -0.170 174.712 174.900 -0.030 0.000 1.286 75 G CA -0.466 44.631 45.100 -0.005 0.000 0.871 75 G HN 0.582 nan 8.290 nan 0.000 0.568 76 D N 0.379 120.766 120.400 -0.021 0.000 2.162 76 D HA 0.232 4.872 4.640 -0.000 0.000 0.203 76 D C 2.097 178.361 176.300 -0.060 0.000 0.967 76 D CA 1.461 55.440 54.000 -0.036 0.000 0.840 76 D CB -0.385 40.406 40.800 -0.014 0.000 0.972 76 D HN 1.344 nan 8.370 nan 0.000 0.482 77 A N 1.831 124.633 122.820 -0.030 0.000 2.552 77 A HA -0.180 4.140 4.320 -0.000 0.000 0.275 77 A C -0.207 177.276 177.584 -0.168 0.000 0.917 77 A CA 0.497 52.517 52.037 -0.029 0.000 1.021 77 A CB -0.117 18.936 19.000 0.090 0.000 0.774 77 A HN 0.020 nan 8.150 nan 0.000 0.426 78 D N 1.249 121.592 120.400 -0.096 0.000 2.389 78 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 78 D C 0.076 176.229 176.300 -0.245 0.000 1.128 78 D CA 0.105 54.025 54.000 -0.133 0.000 0.884 78 D CB 0.992 41.773 40.800 -0.032 0.000 1.194 78 D HN 0.223 nan 8.370 nan 0.000 0.441 79 V N 3.903 123.625 119.914 -0.320 0.000 2.258 79 V HA 0.143 4.263 4.120 -0.000 0.000 0.258 79 V C -0.034 176.039 176.094 -0.035 0.000 1.121 79 V CA -0.493 61.594 62.300 -0.355 0.000 0.942 79 V CB -0.058 31.469 31.823 -0.495 0.000 1.170 79 V HN 0.494 nan 8.190 nan 0.000 0.487 80 D N 1.220 121.694 120.400 0.124 0.000 2.569 80 D HA 0.274 4.914 4.640 -0.000 0.000 0.266 80 D C 0.798 177.214 176.300 0.193 0.000 1.164 80 D CA -0.844 53.232 54.000 0.128 0.000 1.071 80 D CB 0.729 41.592 40.800 0.106 0.000 1.183 80 D HN 0.052 nan 8.370 nan 0.000 0.613 81 D N -0.442 120.039 120.400 0.135 0.000 2.133 81 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 81 D C 1.481 177.867 176.300 0.144 0.000 0.997 81 D CA 1.356 55.433 54.000 0.130 0.000 0.840 81 D CB 0.005 40.856 40.800 0.085 0.000 0.947 81 D HN 0.706 nan 8.370 nan 0.000 0.452 82 E N -0.457 119.824 120.200 0.136 0.000 2.051 82 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 82 E C 2.129 178.810 176.600 0.134 0.000 0.991 82 E CA 0.878 57.341 56.400 0.105 0.000 0.799 82 E CB -0.198 29.556 29.700 0.090 0.000 0.748 82 E HN 0.347 nan 8.360 nan 0.000 0.449 83 W N 0.658 122.008 121.300 0.083 0.000 2.354 83 W HA -0.239 4.421 4.660 -0.000 0.000 0.315 83 W C 2.109 178.735 176.519 0.178 0.000 1.206 83 W CA 1.812 59.258 57.345 0.169 0.000 1.290 83 W CB -0.369 29.178 29.460 0.145 0.000 1.152 83 W HN -0.077 nan 8.180 nan 0.000 0.489 84 V N 1.255 121.494 119.914 0.541 0.000 2.324 84 V HA -0.357 3.763 4.120 -0.000 0.000 0.250 84 V C 2.397 178.591 176.094 0.167 0.000 1.060 84 V CA 2.217 64.771 62.300 0.423 0.000 1.042 84 V CB -1.863 30.154 31.823 0.325 0.000 0.650 84 V HN 0.375 nan 8.190 nan 0.000 0.450 85 A N -0.358 122.516 122.820 0.089 0.000 1.898 85 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 85 A C 2.099 179.611 177.584 -0.119 0.000 1.181 85 A CA 1.605 53.644 52.037 0.004 0.000 0.620 85 A CB -0.401 18.604 19.000 0.008 0.000 0.819 85 A HN 0.630 nan 8.150 nan 0.000 0.442 86 E N -1.442 118.612 120.200 -0.244 0.000 2.502 86 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 86 E C 0.641 176.771 176.600 -0.783 0.000 1.062 86 E CA 0.409 56.525 56.400 -0.475 0.000 0.867 86 E CB 0.036 29.410 29.700 -0.544 0.000 0.888 86 E HN 0.724 nan 8.360 nan 0.000 0.510 87 H N -1.416 117.391 119.070 -0.440 0.000 3.643 87 H HA 0.200 4.756 4.556 -0.000 0.000 0.256 87 H C 0.399 175.577 175.328 -0.249 0.000 1.107 87 H CA 0.299 56.040 56.048 -0.512 0.000 1.175 87 H CB 1.165 30.201 29.762 -1.210 0.000 1.519 87 H HN -0.054 nan 8.280 nan 0.000 0.565 88 T N 0.686 115.232 114.554 -0.013 0.000 2.938 88 T HA 0.144 4.494 4.350 -0.000 0.000 0.285 88 T C 0.622 175.325 174.700 0.005 0.000 1.028 88 T CA -0.615 61.549 62.100 0.107 0.000 1.005 88 T CB 1.750 70.802 68.868 0.307 0.000 1.157 88 T HN -0.002 nan 8.240 nan 0.000 0.550 89 D N -0.013 120.336 120.400 -0.084 0.000 2.336 89 D HA 0.125 4.765 4.640 -0.000 0.000 0.229 89 D C -0.318 175.561 176.300 -0.701 0.000 1.061 89 D CA 0.695 54.459 54.000 -0.393 0.000 0.875 89 D CB -0.002 40.497 40.800 -0.501 0.000 0.904 89 D HN 0.417 nan 8.370 nan 0.000 0.525 90 Y N -0.106 120.222 120.300 0.046 0.000 2.650 90 Y HA 0.246 4.796 4.550 -0.000 0.000 0.331 90 Y C 1.291 177.214 175.900 0.037 0.000 1.082 90 Y CA -1.112 57.019 58.100 0.051 0.000 1.171 90 Y CB 1.085 39.592 38.460 0.079 0.000 1.326 90 Y HN -0.329 nan 8.280 nan 0.000 0.513 91 D N -0.324 120.185 120.400 0.181 0.000 2.327 91 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 91 D C -0.289 176.077 176.300 0.111 0.000 0.989 91 D CA 1.046 55.107 54.000 0.100 0.000 0.873 91 D CB 0.256 41.095 40.800 0.065 0.000 0.955 91 D HN 0.671 nan 8.370 nan 0.000 0.515 92 D N -1.236 119.252 120.400 0.147 0.000 2.713 92 D HA 0.084 4.724 4.640 -0.000 0.000 0.306 92 D C 0.960 177.335 176.300 0.126 0.000 1.299 92 D CA -0.672 53.402 54.000 0.123 0.000 0.823 92 D CB 0.515 41.364 40.800 0.083 0.000 1.353 92 D HN -0.178 nan 8.370 nan 0.000 0.447 93 I N 0.282 120.911 120.570 0.099 0.000 2.264 93 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 93 I C 2.200 178.343 176.117 0.042 0.000 1.111 93 I CA 1.467 62.809 61.300 0.071 0.000 1.382 93 I CB -0.358 37.675 38.000 0.054 0.000 1.060 93 I HN 0.296 nan 8.210 nan 0.000 0.418 94 S N 0.809 116.538 115.700 0.049 0.000 2.370 94 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 94 S C 2.140 176.776 174.600 0.060 0.000 1.033 94 S CA 1.513 59.742 58.200 0.048 0.000 1.011 94 S CB -0.774 62.449 63.200 0.039 0.000 0.852 94 S HN 0.664 nan 8.310 nan 0.000 0.457 95 G N 1.404 110.246 108.800 0.069 0.000 2.422 95 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 95 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 95 G C 1.388 176.166 174.900 -0.204 0.000 1.146 95 G CA 0.854 46.011 45.100 0.094 0.000 0.769 95 G HN 0.413 nan 8.290 nan 0.000 0.547 96 L N 1.370 122.428 121.223 -0.274 0.000 2.027 96 L HA 0.230 4.570 4.340 -0.000 0.000 0.206 96 L C 3.060 179.754 176.870 -0.294 0.000 1.074 96 L CA 2.148 56.683 54.840 -0.509 0.000 0.745 96 L CB -0.900 41.064 42.059 -0.158 0.000 0.898 96 L HN 0.219 nan 8.230 nan 0.000 0.433 97 A N -0.739 122.013 122.820 -0.114 0.000 1.883 97 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 97 A C 2.321 179.872 177.584 -0.056 0.000 1.186 97 A CA 2.091 54.092 52.037 -0.061 0.000 0.624 97 A CB -1.347 17.651 19.000 -0.004 0.000 0.822 97 A HN 0.571 nan 8.150 nan 0.000 0.444 98 F N 0.967 120.843 119.950 -0.122 0.000 2.126 98 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 98 F C 2.504 178.242 175.800 -0.103 0.000 1.096 98 F CA 1.294 59.242 58.000 -0.085 0.000 1.255 98 F CB -0.442 38.528 39.000 -0.049 0.000 0.997 98 F HN 0.251 nan 8.300 nan 0.000 0.479 99 A N 0.633 123.342 122.820 -0.185 0.000 1.902 99 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 99 A C 2.296 179.735 177.584 -0.242 0.000 1.181 99 A CA 1.805 53.705 52.037 -0.229 0.000 0.623 99 A CB -1.166 17.619 19.000 -0.358 0.000 0.818 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 L N -0.820 120.267 121.223 -0.226 0.000 2.017 100 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 100 L C 2.600 179.358 176.870 -0.187 0.000 1.073 100 L CA 1.184 55.924 54.840 -0.167 0.000 0.745 100 L CB -0.594 41.387 42.059 -0.130 0.000 0.894 100 L HN 0.356 nan 8.230 nan 0.000 0.432 101 L N -0.272 120.816 121.223 -0.225 0.000 2.083 101 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 101 L C 2.500 179.199 176.870 -0.286 0.000 1.083 101 L CA 1.543 56.245 54.840 -0.230 0.000 0.752 101 L CB -0.398 41.533 42.059 -0.213 0.000 0.899 101 L HN 0.387 nan 8.230 nan 0.000 0.433 102 S N -1.472 113.973 115.700 -0.425 0.000 2.631 102 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 102 S C 0.535 175.009 174.600 -0.211 0.000 0.958 102 S CA -0.207 57.767 58.200 -0.377 0.000 0.920 102 S CB -0.225 62.616 63.200 -0.598 0.000 0.776 102 S HN 0.457 nan 8.310 nan 0.000 0.517 103 E N 0.008 120.100 120.200 -0.179 0.000 2.360 103 E HA -0.243 4.107 4.350 -0.000 0.000 0.238 103 E C 0.449 177.011 176.600 -0.064 0.000 1.186 103 E CA 0.699 57.031 56.400 -0.113 0.000 0.719 103 E CB -1.279 28.361 29.700 -0.100 0.000 1.236 103 E HN 0.556 nan 8.360 nan 0.000 0.386 104 E N -0.276 119.891 120.200 -0.054 0.000 2.340 104 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 104 E C 0.535 177.168 176.600 0.054 0.000 0.996 104 E CA 1.089 57.498 56.400 0.015 0.000 0.869 104 E CB 0.746 30.479 29.700 0.055 0.000 0.835 104 E HN 0.235 nan 8.360 nan 0.000 0.493 105 T N -1.929 112.646 114.554 0.036 0.000 2.671 105 T HA 0.554 4.904 4.350 -0.000 0.000 0.300 105 T C -1.342 173.371 174.700 0.021 0.000 1.238 105 T CA -0.137 62.004 62.100 0.067 0.000 1.020 105 T CB 1.044 70.008 68.868 0.160 0.000 1.503 105 T HN 0.090 nan 8.240 nan 0.000 0.497 106 T N -0.208 114.371 114.554 0.042 0.000 2.883 106 T HA 0.554 4.904 4.350 -0.000 0.000 0.296 106 T C 1.287 176.011 174.700 0.041 0.000 1.117 106 T CA -0.859 61.252 62.100 0.019 0.000 1.006 106 T CB 0.957 69.838 68.868 0.022 0.000 1.191 106 T HN 0.419 nan 8.240 nan 0.000 0.508 107 L N 0.139 121.375 121.223 0.022 0.000 2.079 107 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 107 L C 3.168 180.076 176.870 0.063 0.000 1.081 107 L CA 1.295 56.156 54.840 0.036 0.000 0.752 107 L CB -0.459 41.603 42.059 0.006 0.000 0.896 107 L HN 0.681 nan 8.230 nan 0.000 0.433 108 R N -0.073 120.461 120.500 0.056 0.000 2.066 108 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 108 R C 2.180 178.529 176.300 0.081 0.000 1.131 108 R CA 1.366 57.505 56.100 0.065 0.000 0.955 108 R CB -0.248 30.086 30.300 0.057 0.000 0.851 108 R HN 0.430 nan 8.270 nan 0.000 0.432 109 E N 0.277 120.526 120.200 0.082 0.000 2.209 109 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 109 E C 1.272 177.941 176.600 0.115 0.000 0.993 109 E CA 0.840 57.293 56.400 0.090 0.000 0.819 109 E CB 0.131 29.885 29.700 0.090 0.000 0.745 109 E HN 0.267 nan 8.360 nan 0.000 0.477 110 Q N -0.694 119.194 119.800 0.146 0.000 2.222 110 Q HA 0.129 4.469 4.340 -0.000 0.000 0.206 110 Q C 0.798 176.939 176.000 0.234 0.000 0.877 110 Q CA 0.479 56.401 55.803 0.199 0.000 0.958 110 Q CB 1.005 29.896 28.738 0.256 0.000 1.075 110 Q HN 0.370 nan 8.270 nan 0.000 0.483 111 G N 0.971 109.879 108.800 0.180 0.000 2.176 111 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 111 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 111 G C -0.158 174.874 174.900 0.220 0.000 1.024 111 G CA 0.157 45.374 45.100 0.195 0.000 0.755 111 G HN 0.310 nan 8.290 nan 0.000 0.507 112 L N 0.161 121.468 121.223 0.140 0.000 2.342 112 L HA 0.677 5.017 4.340 -0.000 0.000 0.271 112 L C 1.052 177.926 176.870 0.006 0.000 1.008 112 L CA -0.872 53.987 54.840 0.032 0.000 0.818 112 L CB 1.952 44.009 42.059 -0.004 0.000 1.296 112 L HN 0.193 nan 8.230 nan 0.000 0.427 113 S N 1.692 117.370 115.700 -0.036 0.000 2.549 113 S HA 0.133 4.603 4.470 -0.000 0.000 0.286 113 S C -1.703 172.888 174.600 -0.014 0.000 1.314 113 S CA -0.861 57.327 58.200 -0.021 0.000 1.062 113 S CB 0.737 63.910 63.200 -0.044 0.000 0.865 113 S HN 0.390 nan 8.310 nan 0.000 0.498 114 P HA 0.095 nan 4.420 nan 0.000 0.234 114 P C -0.300 177.003 177.300 0.005 0.000 1.167 114 P CA 0.625 63.734 63.100 0.015 0.000 0.763 114 P CB 0.021 31.747 31.700 0.043 0.000 0.835 115 T N 0.687 115.237 114.554 -0.008 0.000 2.797 115 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 115 T C -0.206 174.430 174.700 -0.107 0.000 0.991 115 T CA -0.513 61.565 62.100 -0.036 0.000 0.979 115 T CB 1.118 69.981 68.868 -0.008 0.000 0.943 115 T HN -0.160 nan 8.240 nan 0.000 0.444 116 L N 3.814 124.971 121.223 -0.110 0.000 2.264 116 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 116 L C 0.624 177.381 176.870 -0.188 0.000 1.039 116 L CA -0.700 54.066 54.840 -0.122 0.000 0.829 116 L CB 0.624 42.640 42.059 -0.071 0.000 1.211 116 L HN 0.427 nan 8.230 nan 0.000 0.427 117 R N 4.624 124.962 120.500 -0.270 0.000 2.429 117 R HA 0.341 4.681 4.340 -0.000 0.000 0.302 117 R C -0.322 175.925 176.300 -0.090 0.000 1.268 117 R CA -0.270 55.620 56.100 -0.350 0.000 1.090 117 R CB 0.087 30.157 30.300 -0.383 0.000 1.102 117 R HN 0.542 nan 8.270 nan 0.000 0.522 118 L N 1.325 122.545 121.223 -0.006 0.000 2.476 118 L HA 0.219 4.559 4.340 -0.000 0.000 0.255 118 L C 0.727 177.666 176.870 0.115 0.000 1.218 118 L CA -0.438 54.438 54.840 0.060 0.000 0.819 118 L CB 0.137 42.237 42.059 0.068 0.000 1.119 118 L HN 0.519 nan 8.230 nan 0.000 0.485 119 H N 0.173 119.255 119.070 0.020 0.000 2.525 119 H HA 0.352 4.908 4.556 -0.000 0.000 0.340 119 H C -2.418 172.930 175.328 0.032 0.000 1.168 119 H CA -1.717 54.344 56.048 0.022 0.000 1.247 119 H CB 1.828 31.594 29.762 0.007 0.000 1.568 119 H HN 0.257 nan 8.280 nan 0.000 0.536 120 P HA 0.020 nan 4.420 nan 0.000 0.268 120 P C -2.604 174.794 177.300 0.163 0.000 1.208 120 P CA -0.871 62.227 63.100 -0.003 0.000 0.777 120 P CB 0.128 31.749 31.700 -0.131 0.000 0.875 121 P HA 0.032 nan 4.420 nan 0.000 0.270 121 P C -0.453 176.892 177.300 0.076 0.000 1.242 121 P CA 0.268 63.429 63.100 0.101 0.000 0.768 121 P CB 0.460 32.221 31.700 0.101 0.000 0.820 122 R N 2.722 123.271 120.500 0.082 0.000 2.449 122 R HA 0.299 4.639 4.340 -0.000 0.000 0.296 122 R C 1.405 177.723 176.300 0.029 0.000 1.047 122 R CA 0.438 56.569 56.100 0.052 0.000 1.018 122 R CB -0.568 29.746 30.300 0.023 0.000 0.962 122 R HN 0.821 nan 8.270 nan 0.000 0.428 123 G N 1.406 110.216 108.800 0.016 0.000 2.176 123 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 123 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 123 G C 0.551 175.448 174.900 -0.006 0.000 0.979 123 G CA 0.056 45.160 45.100 0.007 0.000 0.641 123 G HN 1.242 nan 8.290 nan 0.000 0.530 124 G N -0.354 108.431 108.800 -0.024 0.000 2.785 124 G HA2 0.230 4.190 3.960 -0.000 0.000 0.685 124 G HA3 0.230 4.190 3.960 -0.000 0.000 0.685 124 G C -0.003 174.879 174.900 -0.031 0.000 1.480 124 G CA 0.495 45.539 45.100 -0.093 0.000 0.915 124 G HN 2.077 nan 8.290 nan 0.000 0.576 125 H N -0.650 118.443 119.070 0.038 0.000 2.497 125 H HA 0.567 5.123 4.556 -0.000 0.000 0.331 125 H C 0.129 175.483 175.328 0.043 0.000 1.457 125 H CA -0.096 55.979 56.048 0.045 0.000 1.459 125 H CB 1.210 31.003 29.762 0.051 0.000 1.728 125 H HN 0.346 nan 8.280 nan 0.000 0.691 126 D N -0.473 120.105 120.400 0.297 0.000 2.349 126 D HA 0.184 4.824 4.640 -0.000 0.000 0.224 126 D C 0.715 177.134 176.300 0.197 0.000 1.029 126 D CA 1.144 55.252 54.000 0.180 0.000 0.879 126 D CB 0.036 40.892 40.800 0.094 0.000 0.906 126 D HN 0.822 nan 8.370 nan 0.000 0.528 127 G N 0.185 109.196 108.800 0.351 0.000 2.770 127 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 127 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 127 G C 0.228 175.139 174.900 0.019 0.000 1.180 127 G CA -0.367 44.868 45.100 0.225 0.000 0.767 127 G HN 0.263 nan 8.290 nan 0.000 0.646 128 V N -1.745 118.176 119.914 0.011 0.000 3.170 128 V HA 0.502 4.622 4.120 -0.000 0.000 0.354 128 V C 1.233 177.266 176.094 -0.101 0.000 1.350 128 V CA 0.878 63.132 62.300 -0.077 0.000 1.244 128 V CB -0.035 31.759 31.823 -0.049 0.000 1.222 128 V HN 0.658 nan 8.190 nan 0.000 0.478 129 K N -0.402 119.917 120.400 -0.135 0.000 2.373 129 K HA 0.357 4.677 4.320 -0.000 0.000 0.200 129 K C -0.211 176.050 176.600 -0.564 0.000 1.054 129 K CA -0.083 56.008 56.287 -0.326 0.000 1.065 129 K CB 0.481 32.764 32.500 -0.361 0.000 0.886 129 K HN 0.581 nan 8.250 nan 0.000 0.546 130 H N 0.129 119.169 119.070 -0.051 0.000 2.895 130 H HA 0.275 4.831 4.556 -0.000 0.000 0.373 130 H C -2.687 172.600 175.328 -0.069 0.000 1.174 130 H CA -2.012 54.004 56.048 -0.055 0.000 1.144 130 H CB 2.141 31.879 29.762 -0.040 0.000 1.793 130 H HN -0.117 nan 8.280 nan 0.000 0.551 131 P HA 0.054 nan 4.420 nan 0.000 0.277 131 P C 0.976 178.238 177.300 -0.063 0.000 1.271 131 P CA -0.419 62.666 63.100 -0.025 0.000 0.795 131 P CB 1.585 33.266 31.700 -0.031 0.000 1.101 132 V N 0.943 120.761 119.914 -0.159 0.000 2.332 132 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 132 V C 2.412 178.417 176.094 -0.147 0.000 1.055 132 V CA 2.095 64.259 62.300 -0.227 0.000 1.038 132 V CB -1.340 30.224 31.823 -0.432 0.000 0.651 132 V HN 0.605 nan 8.190 nan 0.000 0.450 133 K N -0.284 120.045 120.400 -0.119 0.000 2.360 133 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 133 K C 1.567 178.123 176.600 -0.075 0.000 1.046 133 K CA 1.061 57.296 56.287 -0.088 0.000 0.945 133 K CB -0.082 32.376 32.500 -0.070 0.000 0.750 133 K HN 0.587 nan 8.250 nan 0.000 0.464 134 E N -0.798 119.359 120.200 -0.071 0.000 2.501 134 E HA 0.074 4.424 4.350 -0.000 0.000 0.201 134 E C 0.564 177.093 176.600 -0.118 0.000 1.016 134 E CA 0.132 56.474 56.400 -0.097 0.000 0.920 134 E CB 0.996 30.644 29.700 -0.088 0.000 1.023 134 E HN 0.422 nan 8.360 nan 0.000 0.474 135 G N 1.072 109.824 108.800 -0.081 0.000 2.176 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 135 G C 0.583 175.471 174.900 -0.019 0.000 0.986 135 G CA -0.209 44.854 45.100 -0.061 0.000 0.643 135 G HN 0.468 nan 8.290 nan 0.000 0.522 136 G N -1.063 107.741 108.800 0.006 0.000 2.510 136 G HA2 0.491 4.451 3.960 -0.000 0.000 0.280 136 G HA3 0.491 4.451 3.960 -0.000 0.000 0.280 136 G C 0.517 175.413 174.900 -0.007 0.000 1.386 136 G CA 0.716 45.844 45.100 0.047 0.000 1.047 136 G HN 0.409 nan 8.290 nan 0.000 0.527 137 Q N -1.662 118.134 119.800 -0.007 0.000 2.189 137 Q HA 0.330 4.670 4.340 -0.000 0.000 0.223 137 Q C 0.524 176.585 176.000 0.103 0.000 0.828 137 Q CA -0.098 55.725 55.803 0.032 0.000 0.967 137 Q CB 0.078 28.774 28.738 -0.070 0.000 1.139 137 Q HN 0.418 nan 8.270 nan 0.000 0.497 138 L N -0.155 121.076 121.223 0.013 0.000 2.418 138 L HA 0.634 4.974 4.340 -0.000 0.000 0.265 138 L C 0.920 177.815 176.870 0.041 0.000 1.143 138 L CA 0.080 54.939 54.840 0.032 0.000 0.809 138 L CB 0.772 42.804 42.059 -0.045 0.000 1.124 138 L HN 0.326 nan 8.230 nan 0.000 0.456 139 G N 1.442 110.309 108.800 0.112 0.000 2.660 139 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 139 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 139 G C -0.561 174.203 174.900 -0.227 0.000 1.345 139 G CA -0.418 44.734 45.100 0.086 0.000 0.877 139 G HN 0.746 nan 8.290 nan 0.000 0.549 140 K N 0.560 120.585 120.400 -0.626 0.000 2.448 140 K HA 0.336 4.656 4.320 -0.000 0.000 0.278 140 K C 0.267 176.563 176.600 -0.507 0.000 1.009 140 K CA 0.042 55.644 56.287 -1.142 0.000 0.995 140 K CB 0.012 32.061 32.500 -0.752 0.000 0.917 140 K HN 0.593 nan 8.250 nan 0.000 0.481 141 H N 1.648 120.362 119.070 -0.593 0.000 2.710 141 H HA 0.137 4.693 4.556 -0.000 0.000 0.361 141 H C -0.678 174.519 175.328 -0.218 0.000 1.175 141 H CA -1.037 54.827 56.048 -0.306 0.000 1.206 141 H CB 1.716 31.342 29.762 -0.227 0.000 1.750 141 H HN 0.661 nan 8.280 nan 0.000 0.553 142 D N -0.076 120.310 120.400 -0.024 0.000 2.358 142 D HA 0.028 4.668 4.640 -0.000 0.000 0.244 142 D C 0.904 177.213 176.300 0.016 0.000 1.163 142 D CA 0.051 54.040 54.000 -0.019 0.000 0.945 142 D CB 1.434 42.220 40.800 -0.024 0.000 1.152 142 D HN 0.447 nan 8.370 nan 0.000 0.451 143 T N 0.591 115.155 114.554 0.017 0.000 2.788 143 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 143 T C 1.598 176.312 174.700 0.024 0.000 1.044 143 T CA 1.339 63.455 62.100 0.027 0.000 1.139 143 T CB -0.044 68.841 68.868 0.029 0.000 0.867 143 T HN 0.505 nan 8.240 nan 0.000 0.454 144 E N 0.350 120.562 120.200 0.020 0.000 2.106 144 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 144 E C 2.426 179.045 176.600 0.032 0.000 0.984 144 E CA 1.052 57.464 56.400 0.020 0.000 0.806 144 E CB -0.407 29.300 29.700 0.012 0.000 0.750 144 E HN 0.498 nan 8.360 nan 0.000 0.458 145 G N 1.583 110.410 108.800 0.045 0.000 2.421 145 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 145 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 145 G C 1.583 176.565 174.900 0.138 0.000 1.171 145 G CA 0.523 45.685 45.100 0.103 0.000 0.775 145 G HN 0.227 nan 8.290 nan 0.000 0.543 146 I N 1.532 122.143 120.570 0.068 0.000 2.252 146 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 146 I C 2.198 178.302 176.117 -0.021 0.000 1.102 146 I CA 1.232 62.506 61.300 -0.043 0.000 1.385 146 I CB -0.686 37.283 38.000 -0.051 0.000 1.064 146 I HN 0.097 nan 8.210 nan 0.000 0.414 147 D N 0.911 121.314 120.400 0.006 0.000 2.123 147 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 147 D C 1.805 178.112 176.300 0.012 0.000 0.992 147 D CA 1.212 55.217 54.000 0.008 0.000 0.833 147 D CB -0.272 40.536 40.800 0.013 0.000 0.954 147 D HN 0.329 nan 8.370 nan 0.000 0.455 148 D N -0.001 120.413 120.400 0.024 0.000 2.104 148 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 148 D C 2.195 178.513 176.300 0.031 0.000 0.994 148 D CA 0.452 54.470 54.000 0.030 0.000 0.830 148 D CB -0.278 40.548 40.800 0.043 0.000 0.959 148 D HN 0.148 nan 8.370 nan 0.000 0.452 149 L N 0.843 122.081 121.223 0.026 0.000 2.005 149 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 149 L C 2.366 179.243 176.870 0.013 0.000 1.072 149 L CA 1.294 56.146 54.840 0.019 0.000 0.744 149 L CB -0.618 41.419 42.059 -0.037 0.000 0.895 149 L HN -0.013 nan 8.230 nan 0.000 0.433 150 L N -0.756 120.463 121.223 -0.007 0.000 2.079 150 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 150 L C 2.471 179.345 176.870 0.007 0.000 1.081 150 L CA 1.573 56.412 54.840 -0.002 0.000 0.752 150 L CB -0.561 41.492 42.059 -0.010 0.000 0.896 150 L HN 0.379 nan 8.230 nan 0.000 0.433 151 E N -0.210 119.994 120.200 0.007 0.000 2.152 151 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 151 E C 2.227 178.831 176.600 0.007 0.000 0.983 151 E CA 0.915 57.318 56.400 0.004 0.000 0.818 151 E CB -0.056 29.646 29.700 0.004 0.000 0.758 151 E HN 0.472 nan 8.360 nan 0.000 0.467 152 A N 0.416 123.249 122.820 0.021 0.000 2.066 152 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 152 A C 1.763 179.376 177.584 0.049 0.000 1.157 152 A CA 0.770 52.825 52.037 0.031 0.000 0.670 152 A CB -0.073 18.954 19.000 0.046 0.000 0.804 152 A HN 0.139 nan 8.150 nan 0.000 0.453 153 M N -0.233 119.400 119.600 0.055 0.000 2.637 153 M HA 0.164 4.644 4.480 -0.000 0.000 0.286 153 M C 0.799 177.134 176.300 0.059 0.000 1.246 153 M CA -0.266 55.088 55.300 0.090 0.000 0.978 153 M CB -0.092 32.562 32.600 0.089 0.000 1.417 153 M HN 0.367 nan 8.290 nan 0.000 0.487 154 R N 0.000 120.504 120.500 0.007 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 154 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535