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 3ily_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMKLLFVXXX XXXRSPAAEA VMKKVIQNHH LTEKYICDSA GXXXXXXXXX DATA SEQUENCE XDSRMRKVGK SRGYQVDSIS RPVVSSDFKN FDYIFAMDND NYYELLDRCP DATA SEQUENCE EQYKQKIFKM VDFCTTIKTT EVPDPYXXGE KGFHRVIDIL EDACENLIIK DATA SEQUENCE LEEGKLI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.518 174.600 -0.136 0.000 1.055 0 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 0 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 1 M N 3.836 123.306 119.600 -0.217 0.000 2.162 1 M HA 0.319 4.800 4.480 0.001 0.000 0.356 1 M C -0.346 176.007 176.300 0.089 0.000 1.303 1 M CA 0.237 55.485 55.300 -0.086 0.000 1.116 1 M CB 0.517 33.023 32.600 -0.156 0.000 1.632 1 M HN 0.479 nan 8.290 nan 0.000 0.469 2 K N 4.761 125.229 120.400 0.113 0.000 2.265 2 K HA 0.675 4.996 4.320 0.001 0.000 0.267 2 K C -1.101 175.740 176.600 0.402 0.000 0.994 2 K CA -0.367 56.042 56.287 0.204 0.000 0.860 2 K CB 1.528 33.995 32.500 -0.056 0.000 1.099 2 K HN 0.584 nan 8.250 nan 0.000 0.448 3 L N 4.192 125.666 121.223 0.420 0.000 2.362 3 L HA 0.552 4.893 4.340 0.001 0.000 0.275 3 L C -1.102 175.718 176.870 -0.083 0.000 0.998 3 L CA -1.231 53.743 54.840 0.224 0.000 0.820 3 L CB 1.269 43.447 42.059 0.199 0.000 1.270 3 L HN 0.370 nan 8.230 nan 0.000 0.415 4 L N 3.150 124.106 121.223 -0.445 0.000 2.356 4 L HA 0.641 4.981 4.340 0.001 0.000 0.277 4 L C -1.304 175.227 176.870 -0.564 0.000 0.996 4 L CA 0.046 54.472 54.840 -0.689 0.000 0.822 4 L CB 1.436 42.770 42.059 -1.208 0.000 1.256 4 L HN 0.235 nan 8.230 nan 0.000 0.413 5 F N 4.536 124.451 119.950 -0.058 0.000 2.443 5 F HA 0.753 5.280 4.527 0.000 0.000 0.335 5 F C 0.246 176.025 175.800 -0.035 0.000 1.104 5 F CA -0.547 57.469 58.000 0.026 0.000 1.013 5 F CB 1.835 40.835 39.000 0.000 0.000 1.136 5 F HN 0.233 nan 8.300 nan 0.000 0.470 14 S N 1.618 117.317 115.700 -0.002 0.000 2.436 14 S HA 0.077 4.548 4.470 0.001 0.000 0.228 14 S C -1.213 173.373 174.600 -0.024 0.000 1.014 14 S CA 0.707 58.916 58.200 0.016 0.000 0.950 14 S CB -0.460 62.785 63.200 0.076 0.000 0.784 14 S HN 0.047 nan 8.310 nan 0.000 0.504 15 P HA 0.108 nan 4.420 nan 0.000 0.218 15 P C 1.678 178.921 177.300 -0.094 0.000 1.149 15 P CA 1.602 64.680 63.100 -0.038 0.000 0.817 15 P CB -0.261 31.434 31.700 -0.009 0.000 0.785 16 A N 0.107 122.862 122.820 -0.108 0.000 1.898 16 A HA -0.073 4.248 4.320 0.001 0.000 0.216 16 A C 2.312 179.715 177.584 -0.301 0.000 1.181 16 A CA 1.945 53.880 52.037 -0.170 0.000 0.620 16 A CB -1.602 17.316 19.000 -0.137 0.000 0.819 16 A HN 0.171 nan 8.150 nan 0.000 0.442 17 A N -0.237 122.386 122.820 -0.329 0.000 1.865 17 A HA -0.251 4.069 4.320 0.001 0.000 0.217 17 A C 2.071 179.124 177.584 -0.884 0.000 1.191 17 A CA 1.974 53.664 52.037 -0.579 0.000 0.623 17 A CB -0.680 18.031 19.000 -0.481 0.000 0.826 17 A HN 0.668 nan 8.150 nan 0.000 0.444 18 E N -0.234 119.578 120.200 -0.646 0.000 2.038 18 E HA -0.184 4.166 4.350 0.001 0.000 0.195 18 E C 2.228 178.642 176.600 -0.310 0.000 1.000 18 E CA 1.216 57.343 56.400 -0.455 0.000 0.803 18 E CB -0.296 29.345 29.700 -0.099 0.000 0.750 18 E HN 0.526 nan 8.360 nan 0.000 0.448 19 A N 0.561 123.243 122.820 -0.230 0.000 1.917 19 A HA -0.178 4.143 4.320 0.001 0.000 0.219 19 A C 2.428 179.899 177.584 -0.188 0.000 1.182 19 A CA 1.765 53.720 52.037 -0.137 0.000 0.633 19 A CB -0.753 18.197 19.000 -0.083 0.000 0.819 19 A HN 0.249 nan 8.150 nan 0.000 0.448 20 V N -0.943 118.713 119.914 -0.430 0.000 2.379 20 V HA -0.246 3.874 4.120 0.001 0.000 0.245 20 V C 2.550 178.462 176.094 -0.303 0.000 1.044 20 V CA 2.265 64.233 62.300 -0.553 0.000 1.036 20 V CB -0.587 30.803 31.823 -0.721 0.000 0.664 20 V HN 0.644 nan 8.190 nan 0.000 0.453 21 M N 0.091 119.453 119.600 -0.396 0.000 2.117 21 M HA -0.147 4.333 4.480 0.001 0.000 0.262 21 M C 2.059 178.283 176.300 -0.126 0.000 1.065 21 M CA 1.815 56.937 55.300 -0.298 0.000 1.114 21 M CB -0.542 31.816 32.600 -0.402 0.000 1.361 21 M HN 0.159 nan 8.290 nan 0.000 0.408 22 K N -0.440 119.911 120.400 -0.080 0.000 2.032 22 K HA -0.233 4.088 4.320 0.001 0.000 0.209 22 K C 2.129 178.739 176.600 0.018 0.000 1.048 22 K CA 1.660 57.947 56.287 0.000 0.000 0.927 22 K CB -0.444 32.066 32.500 0.018 0.000 0.712 22 K HN 0.174 nan 8.250 nan 0.000 0.441 23 K N 1.545 121.974 120.400 0.048 0.000 2.057 23 K HA -0.100 4.221 4.320 0.001 0.000 0.207 23 K C 1.922 178.554 176.600 0.053 0.000 1.049 23 K CA 1.078 57.412 56.287 0.079 0.000 0.931 23 K CB -0.438 32.197 32.500 0.226 0.000 0.714 23 K HN -0.078 nan 8.250 nan 0.000 0.440 24 V N 0.858 120.800 119.914 0.047 0.000 2.343 24 V HA -0.228 3.893 4.120 0.001 0.000 0.247 24 V C 2.228 178.378 176.094 0.094 0.000 1.051 24 V CA 1.926 64.262 62.300 0.060 0.000 1.036 24 V CB -0.343 31.465 31.823 -0.025 0.000 0.654 24 V HN 0.309 nan 8.190 nan 0.000 0.451 25 I N -0.216 120.357 120.570 0.004 0.000 2.286 25 I HA -0.284 3.887 4.170 0.001 0.000 0.248 25 I C 2.611 178.757 176.117 0.050 0.000 1.115 25 I CA 1.823 63.128 61.300 0.008 0.000 1.392 25 I CB -0.296 37.710 38.000 0.010 0.000 1.065 25 I HN 0.430 nan 8.210 nan 0.000 0.418 26 Q N 0.903 120.706 119.800 0.005 0.000 2.137 26 Q HA -0.175 4.165 4.340 0.001 0.000 0.198 26 Q C 1.817 177.681 176.000 -0.227 0.000 0.960 26 Q CA 1.136 56.897 55.803 -0.071 0.000 0.847 26 Q CB 0.025 28.735 28.738 -0.047 0.000 0.915 26 Q HN 0.447 nan 8.270 nan 0.000 0.448 27 N N 0.830 119.438 118.700 -0.153 0.000 2.061 27 N HA -0.183 4.557 4.740 0.001 0.000 0.193 27 N C 0.971 176.271 175.510 -0.349 0.000 1.030 27 N CA 1.591 54.490 53.050 -0.251 0.000 0.856 27 N CB -0.565 37.824 38.487 -0.163 0.000 1.023 27 N HN 0.472 nan 8.380 nan 0.000 0.424 28 H N -0.946 118.049 119.070 -0.126 0.000 2.543 28 H HA 0.132 4.689 4.556 0.001 0.000 0.269 28 H C -0.318 175.069 175.328 0.099 0.000 1.005 28 H CA 0.039 56.090 56.048 0.006 0.000 1.146 28 H CB -0.450 29.314 29.762 0.003 0.000 1.353 28 H HN 0.326 nan 8.280 nan 0.000 0.595 29 H N -0.922 118.210 119.070 0.103 0.000 2.626 29 H HA -0.158 4.398 4.556 0.001 0.000 0.317 29 H C 0.076 175.472 175.328 0.114 0.000 1.140 29 H CA 0.588 56.686 56.048 0.084 0.000 1.134 29 H CB -1.804 27.990 29.762 0.053 0.000 1.486 29 H HN 0.436 nan 8.280 nan 0.000 0.417 30 L N -0.688 120.656 121.223 0.201 0.000 2.965 30 L HA 0.120 4.460 4.340 0.001 0.000 0.254 30 L C 1.534 178.544 176.870 0.232 0.000 1.220 30 L CA 0.186 55.169 54.840 0.239 0.000 1.023 30 L CB 0.428 42.673 42.059 0.309 0.000 1.355 30 L HN 0.279 nan 8.230 nan 0.000 0.545 31 T N -0.748 113.900 114.554 0.157 0.000 2.867 31 T HA -0.144 4.206 4.350 0.001 0.000 0.268 31 T C 1.676 176.438 174.700 0.103 0.000 1.057 31 T CA 1.154 63.331 62.100 0.129 0.000 1.136 31 T CB 0.039 68.958 68.868 0.086 0.000 0.874 31 T HN 0.360 nan 8.240 nan 0.000 0.466 32 E N 0.852 121.102 120.200 0.084 0.000 2.160 32 E HA -0.152 4.199 4.350 0.001 0.000 0.195 32 E C 2.570 179.171 176.600 0.002 0.000 0.991 32 E CA 1.516 57.941 56.400 0.043 0.000 0.810 32 E CB -0.084 29.639 29.700 0.038 0.000 0.742 32 E HN 0.567 nan 8.360 nan 0.000 0.466 33 K N 0.115 120.515 120.400 -0.001 0.000 2.356 33 K HA 0.048 4.369 4.320 0.001 0.000 0.195 33 K C 0.026 176.336 176.600 -0.483 0.000 1.037 33 K CA 0.665 56.818 56.287 -0.224 0.000 1.014 33 K CB 0.214 32.563 32.500 -0.251 0.000 0.815 33 K HN 0.084 nan 8.250 nan 0.000 0.507 34 Y N -0.932 119.396 120.300 0.047 0.000 2.373 34 Y HA 0.549 5.100 4.550 0.001 0.000 0.336 34 Y C -0.600 175.344 175.900 0.074 0.000 0.979 34 Y CA -1.497 56.640 58.100 0.062 0.000 1.080 34 Y CB 1.897 40.390 38.460 0.055 0.000 1.190 34 Y HN 0.108 nan 8.280 nan 0.000 0.446 35 I N 3.166 123.866 120.570 0.216 0.000 2.441 35 I HA 0.608 4.778 4.170 0.001 0.000 0.295 35 I C -0.973 175.306 176.117 0.271 0.000 0.994 35 I CA -0.271 61.146 61.300 0.196 0.000 1.144 35 I CB 0.522 38.596 38.000 0.124 0.000 1.314 35 I HN 0.685 nan 8.210 nan 0.000 0.445 36 C N 5.160 124.617 119.300 0.261 0.000 2.454 36 C HA 0.722 5.182 4.460 0.001 0.000 0.336 36 C C -0.368 174.790 174.990 0.279 0.000 1.189 36 C CA -0.254 58.957 59.018 0.322 0.000 1.877 36 C CB 1.235 29.165 27.740 0.315 0.000 2.348 36 C HN 0.707 nan 8.230 nan 0.000 0.508 37 D N -0.307 120.247 120.400 0.256 0.000 2.599 37 D HA 0.636 5.277 4.640 0.001 0.000 0.252 37 D C -1.073 175.283 176.300 0.094 0.000 1.232 37 D CA 0.021 54.108 54.000 0.145 0.000 0.819 37 D CB 2.266 43.161 40.800 0.157 0.000 1.401 37 D HN 0.695 nan 8.370 nan 0.000 0.429 38 S N -0.060 115.669 115.700 0.049 0.000 2.599 38 S HA 1.027 5.498 4.470 0.001 0.000 0.287 38 S C -0.945 173.640 174.600 -0.026 0.000 1.105 38 S CA -0.667 57.551 58.200 0.031 0.000 0.899 38 S CB 1.964 65.207 63.200 0.072 0.000 1.100 38 S HN 0.826 nan 8.310 nan 0.000 0.482 39 A N 0.380 123.179 122.820 -0.035 0.000 2.608 39 A HA 0.868 5.188 4.320 0.001 0.000 0.292 39 A C -0.031 177.541 177.584 -0.021 0.000 1.066 39 A CA -0.440 51.571 52.037 -0.044 0.000 0.676 39 A CB 0.670 19.609 19.000 -0.102 0.000 1.277 39 A HN 1.484 nan 8.150 nan 0.000 0.413 52 S N 3.447 119.149 115.700 0.003 0.000 2.419 52 S HA -0.235 4.235 4.470 0.001 0.000 0.235 52 S C 1.709 176.246 174.600 -0.105 0.000 1.019 52 S CA 0.894 59.071 58.200 -0.037 0.000 0.982 52 S CB 0.155 63.337 63.200 -0.030 0.000 0.789 52 S HN 0.479 nan 8.310 nan 0.000 0.490 53 R N 1.142 121.536 120.500 -0.176 0.000 2.055 53 R HA 0.262 4.603 4.340 0.001 0.000 0.226 53 R C 2.279 178.295 176.300 -0.474 0.000 1.135 53 R CA 1.516 57.364 56.100 -0.420 0.000 0.959 53 R CB -1.192 28.684 30.300 -0.707 0.000 0.854 53 R HN 0.432 nan 8.270 nan 0.000 0.431 54 M N 0.832 120.261 119.600 -0.285 0.000 2.108 54 M HA -0.184 4.297 4.480 0.001 0.000 0.257 54 M C 1.841 178.113 176.300 -0.047 0.000 1.071 54 M CA 1.853 57.150 55.300 -0.006 0.000 1.093 54 M CB -0.237 32.473 32.600 0.184 0.000 1.345 54 M HN 0.116 nan 8.290 nan 0.000 0.403 55 R N -0.626 119.845 120.500 -0.048 0.000 2.081 55 R HA -0.180 4.161 4.340 0.001 0.000 0.235 55 R C 2.414 178.686 176.300 -0.047 0.000 1.131 55 R CA 1.789 57.870 56.100 -0.031 0.000 0.960 55 R CB -0.544 29.742 30.300 -0.023 0.000 0.856 55 R HN 0.480 nan 8.270 nan 0.000 0.436 56 K N 0.804 121.150 120.400 -0.091 0.000 2.007 56 K HA -0.087 4.233 4.320 0.001 0.000 0.206 56 K C 2.041 178.590 176.600 -0.086 0.000 1.047 56 K CA 1.147 57.381 56.287 -0.088 0.000 0.937 56 K CB 0.059 32.489 32.500 -0.116 0.000 0.718 56 K HN -0.047 nan 8.250 nan 0.000 0.438 57 V N 1.123 120.950 119.914 -0.145 0.000 2.255 57 V HA -0.230 3.890 4.120 0.001 0.000 0.247 57 V C 2.446 178.518 176.094 -0.036 0.000 1.051 57 V CA 2.218 64.427 62.300 -0.152 0.000 1.018 57 V CB -1.179 30.450 31.823 -0.323 0.000 0.641 57 V HN 0.651 nan 8.190 nan 0.000 0.445 58 G N -0.039 108.764 108.800 0.005 0.000 2.513 58 G HA2 -0.388 3.572 3.960 0.001 0.000 0.219 58 G HA3 -0.388 3.572 3.960 0.001 0.000 0.219 58 G C 1.837 176.797 174.900 0.099 0.000 1.160 58 G CA 2.067 47.241 45.100 0.124 0.000 0.767 58 G HN 0.587 nan 8.290 nan 0.000 0.571 59 K N 1.079 121.494 120.400 0.025 0.000 2.026 59 K HA -0.066 4.254 4.320 0.001 0.000 0.208 59 K C 2.819 179.401 176.600 -0.030 0.000 1.048 59 K CA 2.186 58.468 56.287 -0.009 0.000 0.929 59 K CB -1.281 31.209 32.500 -0.017 0.000 0.713 59 K HN 0.796 nan 8.250 nan 0.000 0.439 60 S N 0.665 116.359 115.700 -0.011 0.000 2.440 60 S HA -0.175 4.295 4.470 0.001 0.000 0.238 60 S C 1.742 176.332 174.600 -0.016 0.000 1.010 60 S CA 1.269 59.467 58.200 -0.003 0.000 0.972 60 S CB -0.275 62.944 63.200 0.031 0.000 0.774 60 S HN 0.664 nan 8.310 nan 0.000 0.501 61 R N 0.575 121.062 120.500 -0.022 0.000 2.468 61 R HA 0.350 4.690 4.340 0.001 0.000 0.280 61 R C 1.182 177.217 176.300 -0.442 0.000 0.963 61 R CA 0.342 56.380 56.100 -0.104 0.000 1.083 61 R CB 0.131 30.486 30.300 0.093 0.000 1.200 61 R HN 0.541 nan 8.270 nan 0.000 0.541 62 G N 1.127 109.714 108.800 -0.355 0.000 2.132 62 G HA2 -0.269 3.691 3.960 0.001 0.000 0.228 62 G HA3 -0.269 3.691 3.960 0.001 0.000 0.228 62 G C -0.578 174.011 174.900 -0.518 0.000 1.000 62 G CA -0.272 44.581 45.100 -0.412 0.000 0.693 62 G HN 0.267 nan 8.290 nan 0.000 0.515 63 Y N -0.822 119.456 120.300 -0.036 0.000 2.393 63 Y HA 0.698 5.248 4.550 0.001 0.000 0.341 63 Y C 0.468 176.343 175.900 -0.042 0.000 0.988 63 Y CA -0.273 57.800 58.100 -0.046 0.000 1.078 63 Y CB 1.771 40.197 38.460 -0.057 0.000 1.203 63 Y HN 0.472 nan 8.280 nan 0.000 0.453 64 Q N 1.936 121.809 119.800 0.122 0.000 2.466 64 Q HA 0.617 4.957 4.340 0.001 0.000 0.242 64 Q C -1.219 174.807 176.000 0.044 0.000 1.046 64 Q CA -0.715 55.120 55.803 0.054 0.000 0.841 64 Q CB 0.645 29.401 28.738 0.030 0.000 1.193 64 Q HN 0.645 nan 8.270 nan 0.000 0.508 65 V N 3.430 123.365 119.914 0.035 0.000 2.339 65 V HA 0.313 4.434 4.120 0.001 0.000 0.261 65 V C -0.216 175.885 176.094 0.010 0.000 1.058 65 V CA 0.143 62.451 62.300 0.013 0.000 0.897 65 V CB 0.703 32.530 31.823 0.008 0.000 1.052 65 V HN 1.009 nan 8.190 nan 0.000 0.480 66 D N 1.688 122.094 120.400 0.010 0.000 2.651 66 D HA 0.051 4.691 4.640 0.001 0.000 0.280 66 D C 0.384 176.693 176.300 0.016 0.000 1.496 66 D CA -0.131 53.877 54.000 0.013 0.000 0.792 66 D CB 0.067 40.875 40.800 0.014 0.000 1.144 66 D HN 0.470 nan 8.370 nan 0.000 0.470 67 S N -0.654 115.055 115.700 0.015 0.000 2.586 67 S HA 0.646 5.117 4.470 0.001 0.000 0.274 67 S C 0.740 175.353 174.600 0.021 0.000 1.281 67 S CA -0.639 57.574 58.200 0.021 0.000 1.035 67 S CB 1.304 64.517 63.200 0.022 0.000 0.962 67 S HN 0.578 nan 8.310 nan 0.000 0.512 68 I N 1.207 121.790 120.570 0.023 0.000 2.321 68 I HA 0.680 4.850 4.170 0.001 0.000 0.291 68 I C 0.719 176.849 176.117 0.022 0.000 0.998 68 I CA -1.034 60.279 61.300 0.022 0.000 1.227 68 I CB 0.438 38.450 38.000 0.021 0.000 1.368 68 I HN 0.945 nan 8.210 nan 0.000 0.466 69 S N 5.542 121.255 115.700 0.022 0.000 2.808 69 S HA 0.181 4.651 4.470 0.001 0.000 0.342 69 S C 0.727 175.338 174.600 0.018 0.000 1.154 69 S CA 0.054 58.267 58.200 0.021 0.000 1.476 69 S CB -0.785 62.429 63.200 0.024 0.000 1.290 69 S HN 1.015 nan 8.310 nan 0.000 0.582 70 R N 4.253 124.763 120.500 0.015 0.000 2.553 70 R HA 0.757 5.098 4.340 0.001 0.000 0.263 70 R C -2.870 173.433 176.300 0.005 0.000 1.066 70 R CA -1.816 54.292 56.100 0.013 0.000 1.135 70 R CB 0.196 30.506 30.300 0.016 0.000 1.148 70 R HN 0.278 nan 8.270 nan 0.000 0.558 71 P HA 0.162 nan 4.420 nan 0.000 0.292 71 P C -0.754 176.535 177.300 -0.019 0.000 1.300 71 P CA -0.824 62.277 63.100 0.000 0.000 0.900 71 P CB 1.443 33.150 31.700 0.012 0.000 1.139 72 V N 2.597 122.489 119.914 -0.037 0.000 2.540 72 V HA 0.132 4.253 4.120 0.001 0.000 0.297 72 V C 0.991 177.063 176.094 -0.037 0.000 1.024 72 V CA 0.348 62.596 62.300 -0.086 0.000 1.105 72 V CB 0.342 32.097 31.823 -0.113 0.000 0.938 72 V HN 0.435 nan 8.190 nan 0.000 0.482 73 V N 2.257 122.140 119.914 -0.051 0.000 3.103 73 V HA 0.584 4.704 4.120 0.001 0.000 0.318 73 V C 1.066 177.183 176.094 0.038 0.000 1.114 73 V CA 0.077 62.387 62.300 0.017 0.000 1.020 73 V CB 1.584 33.422 31.823 0.025 0.000 1.085 73 V HN 0.793 nan 8.190 nan 0.000 0.446 74 S N 0.838 116.625 115.700 0.145 0.000 2.383 74 S HA -0.210 4.261 4.470 0.001 0.000 0.229 74 S C 1.900 176.632 174.600 0.220 0.000 1.030 74 S CA 1.720 60.093 58.200 0.289 0.000 1.002 74 S CB -1.129 62.196 63.200 0.208 0.000 0.829 74 S HN 1.596 nan 8.310 nan 0.000 0.467 75 S N 2.125 117.878 115.700 0.088 0.000 2.419 75 S HA -0.154 4.316 4.470 0.001 0.000 0.233 75 S C 1.375 175.965 174.600 -0.018 0.000 1.016 75 S CA 1.129 59.349 58.200 0.033 0.000 0.974 75 S CB -0.656 62.554 63.200 0.017 0.000 0.786 75 S HN 0.434 nan 8.310 nan 0.000 0.492 76 D N 1.292 121.661 120.400 -0.051 0.000 2.144 76 D HA -0.034 4.607 4.640 0.001 0.000 0.199 76 D C 1.365 177.564 176.300 -0.169 0.000 0.984 76 D CA 0.931 54.904 54.000 -0.046 0.000 0.834 76 D CB -0.442 40.212 40.800 -0.244 0.000 0.955 76 D HN 0.489 nan 8.370 nan 0.000 0.465 77 F N 1.136 121.040 119.950 -0.076 0.000 2.269 77 F HA -0.051 4.477 4.527 0.001 0.000 0.301 77 F C 2.393 177.791 175.800 -0.670 0.000 1.082 77 F CA 0.761 58.628 58.000 -0.222 0.000 1.360 77 F CB -0.184 38.766 39.000 -0.083 0.000 1.041 77 F HN -0.114 nan 8.300 nan 0.000 0.512 78 K N 0.088 120.215 120.400 -0.456 0.000 2.098 78 K HA -0.063 4.257 4.320 0.001 0.000 0.203 78 K C 1.659 178.053 176.600 -0.344 0.000 1.051 78 K CA 1.056 56.971 56.287 -0.619 0.000 0.957 78 K CB 0.018 32.361 32.500 -0.261 0.000 0.738 78 K HN 0.094 nan 8.250 nan 0.000 0.447 79 N N -0.211 118.345 118.700 -0.241 0.000 2.416 79 N HA -0.011 4.730 4.740 0.001 0.000 0.177 79 N C -0.121 175.111 175.510 -0.462 0.000 1.036 79 N CA 0.609 53.464 53.050 -0.325 0.000 0.901 79 N CB 0.135 38.396 38.487 -0.376 0.000 0.976 79 N HN 0.007 nan 8.380 nan 0.000 0.444 80 F N 1.071 120.906 119.950 -0.192 0.000 2.399 80 F HA 0.222 4.750 4.527 0.001 0.000 0.328 80 F C 1.618 177.299 175.800 -0.199 0.000 1.084 80 F CA -0.682 57.218 58.000 -0.166 0.000 1.053 80 F CB 1.286 40.184 39.000 -0.170 0.000 1.209 80 F HN -0.165 nan 8.300 nan 0.000 0.502 81 D N 0.773 121.169 120.400 -0.005 0.000 2.216 81 D HA -0.061 4.579 4.640 0.001 0.000 0.208 81 D C -0.449 175.527 176.300 -0.540 0.000 0.960 81 D CA 1.513 55.356 54.000 -0.261 0.000 0.861 81 D CB 0.259 40.926 40.800 -0.221 0.000 0.985 81 D HN 0.281 nan 8.370 nan 0.000 0.493 82 Y N -0.622 119.673 120.300 -0.007 0.000 2.553 82 Y HA 0.503 5.053 4.550 0.001 0.000 0.347 82 Y C -0.282 175.338 175.900 -0.466 0.000 1.019 82 Y CA -0.888 57.066 58.100 -0.243 0.000 1.032 82 Y CB 2.076 40.294 38.460 -0.404 0.000 1.284 82 Y HN -0.314 nan 8.280 nan 0.000 0.466 83 I N 2.687 122.970 120.570 -0.478 0.000 2.534 83 I HA 0.380 4.551 4.170 0.001 0.000 0.288 83 I C -1.660 174.127 176.117 -0.551 0.000 1.077 83 I CA -0.597 60.431 61.300 -0.453 0.000 1.051 83 I CB 1.711 39.597 38.000 -0.190 0.000 1.234 83 I HN 0.349 nan 8.210 nan 0.000 0.425 84 F N 4.454 124.357 119.950 -0.078 0.000 2.477 84 F HA 0.677 5.204 4.527 0.000 0.000 0.335 84 F C 0.511 176.372 175.800 0.102 0.000 1.130 84 F CA -0.648 57.382 58.000 0.048 0.000 0.948 84 F CB 1.842 40.806 39.000 -0.059 0.000 1.154 84 F HN 0.418 nan 8.300 nan 0.000 0.439 85 A N 4.006 127.006 122.820 0.299 0.000 2.310 85 A HA 0.570 4.890 4.320 0.001 0.000 0.299 85 A C 0.861 178.570 177.584 0.209 0.000 1.147 85 A CA -0.534 51.641 52.037 0.231 0.000 0.818 85 A CB 0.697 19.849 19.000 0.253 0.000 1.096 85 A HN 0.794 nan 8.150 nan 0.000 0.495 86 M N 0.820 120.515 119.600 0.158 0.000 2.388 86 M HA 0.089 4.569 4.480 0.001 0.000 0.265 86 M C 0.075 176.423 176.300 0.080 0.000 1.088 86 M CA 0.953 56.320 55.300 0.112 0.000 1.134 86 M CB -1.317 31.331 32.600 0.079 0.000 1.384 86 M HN 0.917 nan 8.290 nan 0.000 0.447 87 D N -2.097 118.357 120.400 0.090 0.000 2.732 87 D HA 0.238 4.878 4.640 0.001 0.000 0.292 87 D C 0.353 176.716 176.300 0.104 0.000 1.135 87 D CA -0.635 53.411 54.000 0.077 0.000 1.071 87 D CB 0.172 41.014 40.800 0.070 0.000 1.457 87 D HN -0.285 nan 8.370 nan 0.000 0.547 88 N N -0.277 118.491 118.700 0.114 0.000 2.216 88 N HA -0.105 4.636 4.740 0.001 0.000 0.183 88 N C 0.844 176.527 175.510 0.290 0.000 1.017 88 N CA 1.031 54.193 53.050 0.185 0.000 0.861 88 N CB -0.283 38.341 38.487 0.228 0.000 0.986 88 N HN 0.551 nan 8.380 nan 0.000 0.428 89 D N 0.861 121.394 120.400 0.222 0.000 2.117 89 D HA -0.038 4.603 4.640 0.001 0.000 0.198 89 D C 1.335 177.742 176.300 0.179 0.000 0.982 89 D CA 1.010 55.138 54.000 0.213 0.000 0.828 89 D CB -0.231 40.651 40.800 0.137 0.000 0.967 89 D HN 0.299 nan 8.370 nan 0.000 0.464 90 N N -1.326 117.461 118.700 0.145 0.000 2.104 90 N HA -0.231 4.509 4.740 0.001 0.000 0.190 90 N C 1.582 177.163 175.510 0.119 0.000 1.024 90 N CA 1.054 54.178 53.050 0.123 0.000 0.853 90 N CB -0.269 38.291 38.487 0.122 0.000 1.008 90 N HN 0.215 nan 8.380 nan 0.000 0.424 91 Y N 0.788 121.070 120.300 -0.031 0.000 2.097 91 Y HA -0.274 4.277 4.550 0.001 0.000 0.282 91 Y C 1.637 177.412 175.900 -0.208 0.000 1.152 91 Y CA 1.524 59.526 58.100 -0.164 0.000 1.136 91 Y CB -0.545 37.721 38.460 -0.323 0.000 0.975 91 Y HN 0.103 nan 8.280 nan 0.000 0.498 92 Y N -0.073 120.186 120.300 -0.069 0.000 2.314 92 Y HA -0.084 4.467 4.550 0.001 0.000 0.293 92 Y C 2.499 178.330 175.900 -0.114 0.000 1.129 92 Y CA 1.413 59.414 58.100 -0.166 0.000 1.201 92 Y CB -0.642 37.800 38.460 -0.031 0.000 0.999 92 Y HN 0.159 nan 8.280 nan 0.000 0.541 93 E N 0.545 120.797 120.200 0.086 0.000 2.077 93 E HA -0.162 4.189 4.350 0.001 0.000 0.193 93 E C 1.958 178.577 176.600 0.032 0.000 0.989 93 E CA 1.176 57.612 56.400 0.061 0.000 0.800 93 E CB -0.428 29.319 29.700 0.079 0.000 0.746 93 E HN 0.421 nan 8.360 nan 0.000 0.452 94 L N -0.199 121.036 121.223 0.019 0.000 2.046 94 L HA -0.168 4.172 4.340 0.001 0.000 0.208 94 L C 2.440 179.282 176.870 -0.047 0.000 1.077 94 L CA 0.893 55.781 54.840 0.079 0.000 0.747 94 L CB -0.363 41.768 42.059 0.120 0.000 0.896 94 L HN 0.215 nan 8.230 nan 0.000 0.432 95 L N -0.578 120.536 121.223 -0.181 0.000 2.093 95 L HA -0.243 4.098 4.340 0.001 0.000 0.208 95 L C 2.063 178.834 176.870 -0.166 0.000 1.085 95 L CA 1.259 55.962 54.840 -0.229 0.000 0.755 95 L CB -0.457 41.406 42.059 -0.326 0.000 0.904 95 L HN 0.263 nan 8.230 nan 0.000 0.435 96 D N -0.065 120.274 120.400 -0.101 0.000 2.116 96 D HA -0.238 4.402 4.640 0.001 0.000 0.193 96 D C 2.221 178.457 176.300 -0.108 0.000 0.998 96 D CA 1.312 55.268 54.000 -0.073 0.000 0.836 96 D CB 0.101 40.887 40.800 -0.023 0.000 0.951 96 D HN 0.236 nan 8.370 nan 0.000 0.449 97 R N -0.413 120.011 120.500 -0.126 0.000 2.300 97 R HA 0.141 4.482 4.340 0.001 0.000 0.199 97 R C -0.014 176.027 176.300 -0.431 0.000 0.920 97 R CA -0.161 55.844 56.100 -0.157 0.000 1.046 97 R CB -0.429 29.862 30.300 -0.015 0.000 0.984 97 R HN 0.160 nan 8.270 nan 0.000 0.493 98 C N 3.640 122.577 119.300 -0.604 0.000 2.576 98 C HA 0.406 4.867 4.460 0.001 0.000 0.401 98 C C -2.013 172.703 174.990 -0.457 0.000 1.314 98 C CA -2.116 56.316 59.018 -0.977 0.000 1.855 98 C CB 0.322 27.612 27.740 -0.750 0.000 2.537 98 C HN 0.400 nan 8.230 nan 0.000 0.578 99 P HA 0.030 nan 4.420 nan 0.000 0.266 99 P C 0.511 177.709 177.300 -0.171 0.000 1.193 99 P CA 0.598 63.607 63.100 -0.151 0.000 0.770 99 P CB 0.471 32.167 31.700 -0.007 0.000 0.836 100 E N 2.971 123.067 120.200 -0.174 0.000 2.085 100 E HA -0.272 4.079 4.350 0.001 0.000 0.194 100 E C 1.756 178.241 176.600 -0.192 0.000 0.994 100 E CA 1.899 58.205 56.400 -0.157 0.000 0.801 100 E CB -0.448 29.175 29.700 -0.128 0.000 0.743 100 E HN 0.570 nan 8.360 nan 0.000 0.453 101 Q N -1.346 118.256 119.800 -0.330 0.000 2.291 101 Q HA -0.172 4.168 4.340 0.001 0.000 0.205 101 Q C 0.894 176.689 176.000 -0.341 0.000 0.970 101 Q CA 1.308 56.866 55.803 -0.408 0.000 0.876 101 Q CB -0.292 28.093 28.738 -0.588 0.000 0.935 101 Q HN 0.378 nan 8.270 nan 0.000 0.455 102 Y N 0.636 120.916 120.300 -0.033 0.000 2.458 102 Y HA 0.312 4.863 4.550 0.001 0.000 0.256 102 Y C 1.445 177.340 175.900 -0.009 0.000 1.159 102 Y CA -0.640 57.459 58.100 -0.001 0.000 1.261 102 Y CB 0.405 38.895 38.460 0.050 0.000 1.119 102 Y HN 0.010 nan 8.280 nan 0.000 0.524 103 K N 0.089 120.521 120.400 0.053 0.000 2.281 103 K HA -0.174 4.146 4.320 0.001 0.000 0.203 103 K C 1.435 178.029 176.600 -0.010 0.000 1.046 103 K CA 0.977 57.257 56.287 -0.011 0.000 0.938 103 K CB 0.046 32.502 32.500 -0.074 0.000 0.737 103 K HN 0.305 nan 8.250 nan 0.000 0.458 104 Q N 0.444 120.260 119.800 0.027 0.000 2.444 104 Q HA -0.020 4.321 4.340 0.001 0.000 0.206 104 Q C 1.123 177.199 176.000 0.128 0.000 0.948 104 Q CA 0.686 56.497 55.803 0.012 0.000 0.946 104 Q CB 0.347 29.117 28.738 0.053 0.000 1.027 104 Q HN 0.314 nan 8.270 nan 0.000 0.513 105 K N 0.132 120.642 120.400 0.182 0.000 2.365 105 K HA 0.068 4.388 4.320 0.001 0.000 0.199 105 K C 0.541 177.344 176.600 0.339 0.000 1.045 105 K CA 0.396 56.853 56.287 0.283 0.000 0.962 105 K CB 0.294 32.859 32.500 0.108 0.000 0.759 105 K HN 0.144 nan 8.250 nan 0.000 0.469 106 I N 1.382 122.022 120.570 0.117 0.000 2.325 106 I HA 0.195 4.366 4.170 0.001 0.000 0.291 106 I C -0.439 175.677 176.117 -0.003 0.000 1.019 106 I CA -0.435 60.918 61.300 0.088 0.000 1.302 106 I CB 0.464 38.481 38.000 0.027 0.000 1.401 106 I HN -0.183 nan 8.210 nan 0.000 0.485 107 F N 4.212 124.235 119.950 0.122 0.000 2.603 107 F HA 0.464 4.991 4.527 0.001 0.000 0.317 107 F C -0.046 175.853 175.800 0.165 0.000 1.066 107 F CA -1.030 57.075 58.000 0.175 0.000 0.941 107 F CB 1.733 40.889 39.000 0.261 0.000 1.291 107 F HN 0.218 nan 8.300 nan 0.000 0.472 108 K N 2.053 122.528 120.400 0.125 0.000 2.234 108 K HA 0.232 4.552 4.320 0.001 0.000 0.282 108 K C 0.709 177.518 176.600 0.349 0.000 1.039 108 K CA -0.491 55.830 56.287 0.057 0.000 0.928 108 K CB 1.370 33.723 32.500 -0.246 0.000 1.039 108 K HN 0.632 nan 8.250 nan 0.000 0.470 109 M N 4.048 123.861 119.600 0.354 0.000 2.082 109 M HA -0.200 4.281 4.480 0.001 0.000 0.258 109 M C 1.603 178.061 176.300 0.264 0.000 1.069 109 M CA 1.962 57.467 55.300 0.341 0.000 1.102 109 M CB -0.214 32.519 32.600 0.222 0.000 1.336 109 M HN 0.572 nan 8.290 nan 0.000 0.404 110 V N -2.680 117.314 119.914 0.133 0.000 2.913 110 V HA -0.119 4.001 4.120 0.001 0.000 0.260 110 V C 1.329 177.436 176.094 0.023 0.000 1.098 110 V CA 1.901 64.238 62.300 0.063 0.000 1.121 110 V CB -1.376 30.457 31.823 0.016 0.000 0.714 110 V HN 0.339 nan 8.190 nan 0.000 0.487 111 D N 0.433 120.828 120.400 -0.007 0.000 2.378 111 D HA -0.008 4.632 4.640 0.001 0.000 0.222 111 D C 1.399 177.484 176.300 -0.358 0.000 0.980 111 D CA 1.127 55.014 54.000 -0.187 0.000 0.907 111 D CB -0.235 40.407 40.800 -0.263 0.000 0.899 111 D HN 0.636 nan 8.370 nan 0.000 0.527 112 F N -0.122 119.825 119.950 -0.004 0.000 2.749 112 F HA 0.123 4.651 4.527 0.001 0.000 0.300 112 F C 1.127 176.899 175.800 -0.047 0.000 1.103 112 F CA -0.429 57.547 58.000 -0.039 0.000 1.342 112 F CB -0.017 38.931 39.000 -0.087 0.000 1.098 112 F HN -0.208 nan 8.300 nan 0.000 0.586 113 C N 1.432 120.774 119.300 0.070 0.000 2.642 113 C HA 0.189 4.649 4.460 0.001 0.000 0.420 113 C C 1.929 176.924 174.990 0.007 0.000 1.349 113 C CA 0.662 59.698 59.018 0.029 0.000 1.821 113 C CB 0.193 27.939 27.740 0.010 0.000 2.637 113 C HN 0.645 nan 8.230 nan 0.000 0.605 114 T N -1.126 113.433 114.554 0.009 0.000 3.056 114 T HA -0.011 4.339 4.350 0.001 0.000 0.243 114 T C 1.499 176.198 174.700 -0.001 0.000 0.995 114 T CA 0.868 62.969 62.100 0.001 0.000 1.091 114 T CB -0.470 68.403 68.868 0.007 0.000 0.990 114 T HN 0.738 nan 8.240 nan 0.000 0.464 115 T N 1.982 116.536 114.554 0.001 0.000 2.754 115 T HA 0.283 4.634 4.350 0.001 0.000 0.238 115 T C 1.116 175.814 174.700 -0.003 0.000 1.091 115 T CA -0.151 61.949 62.100 -0.001 0.000 1.358 115 T CB -1.275 67.593 68.868 0.001 0.000 1.006 115 T HN 0.402 nan 8.240 nan 0.000 0.411 116 I N 3.015 123.583 120.570 -0.003 0.000 2.919 116 I HA 0.179 4.350 4.170 0.001 0.000 0.299 116 I C 0.881 176.994 176.117 -0.007 0.000 1.221 116 I CA 0.127 61.424 61.300 -0.005 0.000 1.424 116 I CB -0.392 37.604 38.000 -0.007 0.000 1.358 116 I HN 0.556 nan 8.210 nan 0.000 0.551 117 K N 5.202 125.598 120.400 -0.007 0.000 2.183 117 K HA 0.472 4.793 4.320 0.001 0.000 0.272 117 K C -0.126 176.469 176.600 -0.008 0.000 1.113 117 K CA -0.377 55.905 56.287 -0.008 0.000 0.949 117 K CB 0.967 33.462 32.500 -0.007 0.000 1.365 117 K HN 0.713 nan 8.250 nan 0.000 0.420 118 T N -0.634 113.914 114.554 -0.009 0.000 2.889 118 T HA 0.472 4.823 4.350 0.001 0.000 0.315 118 T C 0.852 175.546 174.700 -0.009 0.000 1.291 118 T CA 0.475 62.570 62.100 -0.008 0.000 1.028 118 T CB 1.729 70.592 68.868 -0.010 0.000 1.235 118 T HN 0.661 nan 8.240 nan 0.000 0.491 119 T N 0.024 114.575 114.554 -0.006 0.000 2.975 119 T HA 0.482 4.832 4.350 0.001 0.000 0.257 119 T C 0.189 174.888 174.700 -0.003 0.000 1.003 119 T CA -0.140 61.956 62.100 -0.006 0.000 0.932 119 T CB 0.112 68.981 68.868 0.001 0.000 1.087 119 T HN 0.639 nan 8.240 nan 0.000 0.512 120 E N 0.457 120.658 120.200 0.003 0.000 2.390 120 E HA 0.469 4.820 4.350 0.001 0.000 0.280 120 E C -1.609 174.991 176.600 0.001 0.000 0.992 120 E CA -0.986 55.420 56.400 0.010 0.000 0.790 120 E CB 2.826 32.538 29.700 0.021 0.000 1.248 120 E HN -0.026 nan 8.360 nan 0.000 0.447 121 V N 3.442 123.358 119.914 0.003 0.000 2.479 121 V HA 0.154 4.275 4.120 0.001 0.000 0.281 121 V C -1.809 174.267 176.094 -0.030 0.000 1.031 121 V CA -0.988 61.301 62.300 -0.018 0.000 1.038 121 V CB -0.026 31.786 31.823 -0.018 0.000 0.981 121 V HN 0.514 nan 8.190 nan 0.000 0.478 122 P HA 0.162 nan 4.420 nan 0.000 0.275 122 P C -0.681 176.555 177.300 -0.107 0.000 1.228 122 P CA -0.412 62.649 63.100 -0.065 0.000 0.786 122 P CB 0.809 32.463 31.700 -0.076 0.000 0.927 123 D N 2.897 123.247 120.400 -0.085 0.000 2.383 123 D HA 0.064 4.705 4.640 0.001 0.000 0.252 123 D C -1.161 174.967 176.300 -0.285 0.000 1.166 123 D CA -1.759 52.168 54.000 -0.122 0.000 0.879 123 D CB 0.253 41.062 40.800 0.015 0.000 1.164 123 D HN 0.172 nan 8.370 nan 0.000 0.462 124 P HA -0.095 nan 4.420 nan 0.000 0.238 124 P C -0.815 175.867 177.300 -1.030 0.000 1.175 124 P CA 0.970 63.464 63.100 -1.010 0.000 0.757 124 P CB -0.301 30.337 31.700 -1.771 0.000 0.839 129 E N 0.118 120.448 120.200 0.217 0.000 2.385 129 E HA 0.184 4.535 4.350 0.001 0.000 0.194 129 E C 1.963 178.744 176.600 0.302 0.000 1.013 129 E CA 1.579 58.163 56.400 0.308 0.000 0.866 129 E CB -0.163 29.628 29.700 0.153 0.000 0.832 129 E HN 0.412 nan 8.360 nan 0.000 0.500 130 K N 0.677 121.202 120.400 0.208 0.000 2.209 130 K HA 0.018 4.338 4.320 0.001 0.000 0.204 130 K C 2.249 178.926 176.600 0.128 0.000 1.048 130 K CA 1.448 57.852 56.287 0.195 0.000 0.940 130 K CB -0.935 31.628 32.500 0.106 0.000 0.729 130 K HN 0.290 nan 8.250 nan 0.000 0.451 131 G N -0.276 108.540 108.800 0.027 0.000 2.442 131 G HA2 -0.221 3.740 3.960 0.001 0.000 0.219 131 G HA3 -0.221 3.740 3.960 0.001 0.000 0.219 131 G C 1.304 176.048 174.900 -0.259 0.000 1.141 131 G CA 0.889 45.889 45.100 -0.168 0.000 0.763 131 G HN 0.342 nan 8.290 nan 0.000 0.554 132 F N 0.419 120.278 119.950 -0.151 0.000 2.134 132 F HA -0.016 4.511 4.527 0.001 0.000 0.299 132 F C 2.782 178.464 175.800 -0.195 0.000 1.097 132 F CA 1.381 59.260 58.000 -0.202 0.000 1.264 132 F CB -0.431 38.421 39.000 -0.247 0.000 1.001 132 F HN 0.130 nan 8.300 nan 0.000 0.479 133 H N 0.111 119.257 119.070 0.125 0.000 2.352 133 H HA -0.120 4.436 4.556 0.001 0.000 0.299 133 H C 2.596 177.931 175.328 0.010 0.000 1.097 133 H CA 1.842 57.926 56.048 0.060 0.000 1.311 133 H CB -0.645 29.148 29.762 0.052 0.000 1.377 133 H HN 0.268 nan 8.280 nan 0.000 0.504 134 R N 1.186 121.744 120.500 0.097 0.000 2.120 134 R HA -0.044 4.297 4.340 0.001 0.000 0.234 134 R C 2.632 178.916 176.300 -0.026 0.000 1.123 134 R CA 1.316 57.429 56.100 0.022 0.000 0.975 134 R CB -1.348 28.946 30.300 -0.009 0.000 0.866 134 R HN 0.204 nan 8.270 nan 0.000 0.446 135 V N 0.959 120.834 119.914 -0.066 0.000 2.270 135 V HA -0.195 3.925 4.120 0.001 0.000 0.245 135 V C 2.517 178.560 176.094 -0.085 0.000 1.043 135 V CA 2.041 64.283 62.300 -0.097 0.000 1.014 135 V CB -0.406 31.328 31.823 -0.147 0.000 0.645 135 V HN 0.556 nan 8.190 nan 0.000 0.447 136 I N 0.135 120.667 120.570 -0.063 0.000 2.286 136 I HA -0.228 3.943 4.170 0.001 0.000 0.248 136 I C 2.246 178.333 176.117 -0.050 0.000 1.115 136 I CA 1.430 62.679 61.300 -0.084 0.000 1.392 136 I CB -0.537 37.449 38.000 -0.023 0.000 1.065 136 I HN 0.324 nan 8.210 nan 0.000 0.418 137 D N 1.184 121.587 120.400 0.006 0.000 2.092 137 D HA -0.184 4.457 4.640 0.001 0.000 0.193 137 D C 2.237 178.523 176.300 -0.023 0.000 0.994 137 D CA 1.519 55.524 54.000 0.009 0.000 0.828 137 D CB -0.336 40.477 40.800 0.022 0.000 0.963 137 D HN 0.312 nan 8.370 nan 0.000 0.450 138 I N 0.455 121.003 120.570 -0.035 0.000 2.208 138 I HA -0.256 3.915 4.170 0.001 0.000 0.245 138 I C 2.413 178.490 176.117 -0.066 0.000 1.097 138 I CA 0.777 62.052 61.300 -0.042 0.000 1.363 138 I CB -0.145 37.830 38.000 -0.041 0.000 1.051 138 I HN -0.007 nan 8.210 nan 0.000 0.413 139 L N 0.039 121.197 121.223 -0.108 0.000 2.093 139 L HA -0.204 4.136 4.340 0.001 0.000 0.208 139 L C 2.476 179.238 176.870 -0.180 0.000 1.085 139 L CA 1.354 56.092 54.840 -0.171 0.000 0.755 139 L CB -0.599 41.309 42.059 -0.252 0.000 0.904 139 L HN 0.246 nan 8.230 nan 0.000 0.435 140 E N -0.029 120.085 120.200 -0.144 0.000 2.058 140 E HA -0.288 4.062 4.350 0.001 0.000 0.194 140 E C 1.765 178.332 176.600 -0.055 0.000 0.997 140 E CA 1.608 57.958 56.400 -0.083 0.000 0.801 140 E CB -0.098 29.597 29.700 -0.007 0.000 0.746 140 E HN 0.402 nan 8.360 nan 0.000 0.450 141 D N 0.298 120.674 120.400 -0.040 0.000 2.087 141 D HA -0.166 4.474 4.640 0.001 0.000 0.192 141 D C 1.897 178.182 176.300 -0.026 0.000 0.993 141 D CA 1.832 55.819 54.000 -0.022 0.000 0.828 141 D CB -0.219 40.574 40.800 -0.011 0.000 0.968 141 D HN 0.139 nan 8.370 nan 0.000 0.448 142 A N -0.292 122.506 122.820 -0.035 0.000 1.902 142 A HA -0.151 4.170 4.320 0.001 0.000 0.217 142 A C 2.759 180.278 177.584 -0.110 0.000 1.181 142 A CA 1.646 53.674 52.037 -0.014 0.000 0.623 142 A CB -0.997 18.003 19.000 0.000 0.000 0.818 142 A HN 0.504 nan 8.150 nan 0.000 0.443 143 C N -1.093 118.101 119.300 -0.175 0.000 2.440 143 C HA -0.010 4.451 4.460 0.001 0.000 0.278 143 C C 2.667 177.528 174.990 -0.214 0.000 1.295 143 C CA 1.208 60.074 59.018 -0.254 0.000 1.738 143 C CB -0.889 26.687 27.740 -0.273 0.000 1.987 143 C HN 0.783 nan 8.230 nan 0.000 0.492 144 E N 1.820 121.947 120.200 -0.123 0.000 2.038 144 E HA -0.177 4.174 4.350 0.001 0.000 0.195 144 E C 1.995 178.530 176.600 -0.109 0.000 1.000 144 E CA 1.511 57.863 56.400 -0.079 0.000 0.803 144 E CB -0.608 29.091 29.700 -0.002 0.000 0.750 144 E HN 0.551 nan 8.360 nan 0.000 0.448 145 N N -0.310 118.350 118.700 -0.066 0.000 2.166 145 N HA -0.155 4.586 4.740 0.001 0.000 0.186 145 N C 1.881 177.341 175.510 -0.084 0.000 1.019 145 N CA 1.179 54.213 53.050 -0.026 0.000 0.856 145 N CB -0.153 38.374 38.487 0.067 0.000 0.993 145 N HN 0.207 nan 8.380 nan 0.000 0.426 146 L N 1.320 122.396 121.223 -0.244 0.000 2.012 146 L HA -0.119 4.222 4.340 0.001 0.000 0.210 146 L C 2.174 178.765 176.870 -0.465 0.000 1.073 146 L CA 1.300 55.789 54.840 -0.584 0.000 0.748 146 L CB -0.858 40.645 42.059 -0.926 0.000 0.891 146 L HN 0.102 nan 8.230 nan 0.000 0.431 147 I N -0.428 119.883 120.570 -0.432 0.000 2.226 147 I HA -0.286 3.884 4.170 0.001 0.000 0.245 147 I C 2.302 178.198 176.117 -0.369 0.000 1.100 147 I CA 1.519 62.523 61.300 -0.492 0.000 1.374 147 I CB -0.318 37.328 38.000 -0.591 0.000 1.057 147 I HN 0.317 nan 8.210 nan 0.000 0.413 148 I N 0.379 120.785 120.570 -0.274 0.000 2.118 148 I HA -0.360 3.811 4.170 0.001 0.000 0.241 148 I C 2.396 178.460 176.117 -0.088 0.000 1.070 148 I CA 1.381 62.594 61.300 -0.144 0.000 1.327 148 I CB -0.642 37.314 38.000 -0.072 0.000 1.034 148 I HN 0.137 nan 8.210 nan 0.000 0.405 149 K N 0.666 121.018 120.400 -0.079 0.000 2.057 149 K HA -0.098 4.222 4.320 0.001 0.000 0.207 149 K C 2.139 178.706 176.600 -0.055 0.000 1.049 149 K CA 1.390 57.663 56.287 -0.024 0.000 0.931 149 K CB -0.702 31.843 32.500 0.074 0.000 0.714 149 K HN 0.344 nan 8.250 nan 0.000 0.440 150 L N 1.372 122.510 121.223 -0.143 0.000 2.079 150 L HA -0.178 4.163 4.340 0.001 0.000 0.210 150 L C 2.370 179.281 176.870 0.069 0.000 1.081 150 L CA 1.195 55.996 54.840 -0.066 0.000 0.752 150 L CB -0.296 41.672 42.059 -0.152 0.000 0.896 150 L HN 0.158 nan 8.230 nan 0.000 0.433 151 E N 0.051 120.264 120.200 0.022 0.000 2.204 151 E HA -0.199 4.152 4.350 0.001 0.000 0.194 151 E C 1.999 178.636 176.600 0.062 0.000 0.989 151 E CA 0.897 57.341 56.400 0.074 0.000 0.824 151 E CB -0.020 29.698 29.700 0.029 0.000 0.756 151 E HN 0.583 nan 8.360 nan 0.000 0.477 152 E N 0.039 120.263 120.200 0.039 0.000 2.204 152 E HA 0.020 4.371 4.350 0.001 0.000 0.194 152 E C 1.055 177.692 176.600 0.061 0.000 0.989 152 E CA 0.669 57.096 56.400 0.045 0.000 0.824 152 E CB 0.249 29.971 29.700 0.036 0.000 0.756 152 E HN 0.227 nan 8.360 nan 0.000 0.477 153 G N -0.301 108.544 108.800 0.076 0.000 2.291 153 G HA2 0.199 4.160 3.960 0.001 0.000 0.249 153 G HA3 0.199 4.160 3.960 0.001 0.000 0.249 153 G C -0.929 174.044 174.900 0.122 0.000 1.340 153 G CA -0.541 44.617 45.100 0.096 0.000 1.017 153 G HN 0.220 nan 8.290 nan 0.000 0.470 154 K N -0.174 120.315 120.400 0.147 0.000 2.469 154 K HA 0.599 4.919 4.320 0.001 0.000 0.274 154 K C 0.648 177.351 176.600 0.172 0.000 0.983 154 K CA 0.290 56.707 56.287 0.216 0.000 0.974 154 K CB -0.146 32.488 32.500 0.223 0.000 0.913 154 K HN 0.870 nan 8.250 nan 0.000 0.493 155 L N 2.613 123.933 121.223 0.160 0.000 2.319 155 L HA 0.454 4.795 4.340 0.001 0.000 0.280 155 L C 0.313 177.372 176.870 0.315 0.000 1.099 155 L CA -0.189 54.670 54.840 0.031 0.000 0.828 155 L CB 0.225 41.904 42.059 -0.634 0.000 1.150 155 L HN 0.661 nan 8.230 nan 0.000 0.442 156 I N 0.000 120.739 120.570 0.282 0.000 2.984 156 I HA 0.000 4.171 4.170 0.001 0.000 0.288 156 I CA 0.000 61.459 61.300 0.266 0.000 1.566 156 I CB 0.000 38.097 38.000 0.162 0.000 1.214 156 I HN 0.000 nan 8.210 nan 0.000 0.494