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 1y9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYMKHIENGT RIEGEYIKNK VIQYNMSILT DEVKQPMEEV SLVVKNEEGK DATA SEQUENCE IFGGVTGTMY FYHLHIDFLW VDESVRHDGY GSQLLHEIEG IAKEKGCRLI DATA SEQUENCE LLDSFSFQAP EFYKKHGYRE YGVVEDHPKG HSQHFFEKRL 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 0.000 175.940 176.300 -0.600 0.000 1.140 1 M CA 0.000 55.073 55.300 -0.378 0.000 0.988 1 M CB 0.000 32.298 32.600 -0.503 0.000 1.302 2 Y N 0.697 121.006 120.300 0.015 0.000 2.825 2 Y HA 0.392 4.936 4.550 -0.010 0.000 0.259 2 Y C 0.430 176.346 175.900 0.027 0.000 1.113 2 Y CA -0.698 57.413 58.100 0.018 0.000 1.241 2 Y CB 0.199 38.667 38.460 0.013 0.000 1.331 2 Y HN 0.256 nan 8.280 nan 0.000 0.570 3 M N 0.553 120.233 119.600 0.132 0.000 2.245 3 M HA 0.366 4.840 4.480 -0.010 0.000 0.330 3 M C -0.830 175.554 176.300 0.141 0.000 1.098 3 M CA 0.595 55.964 55.300 0.115 0.000 1.172 3 M CB 0.740 33.384 32.600 0.074 0.000 1.467 3 M HN 0.043 nan 8.290 nan 0.000 0.454 4 K N 1.967 122.451 120.400 0.140 0.000 2.422 4 K HA 0.538 4.852 4.320 -0.010 0.000 0.251 4 K C -1.048 175.654 176.600 0.169 0.000 0.933 4 K CA -0.894 55.478 56.287 0.141 0.000 0.798 4 K CB 1.719 34.252 32.500 0.055 0.000 1.238 4 K HN 0.804 nan 8.250 nan 0.000 0.428 5 H N 0.682 119.762 119.070 0.017 0.000 2.869 5 H HA 0.589 5.139 4.556 -0.010 0.000 0.342 5 H C -0.792 174.543 175.328 0.013 0.000 1.250 5 H CA -1.136 54.920 56.048 0.013 0.000 1.217 5 H CB 1.069 30.837 29.762 0.010 0.000 1.917 5 H HN 0.400 nan 8.280 nan 0.000 0.586 6 I N 0.961 121.540 120.570 0.014 0.000 2.474 6 I HA 0.271 4.435 4.170 -0.010 0.000 0.294 6 I C -0.309 175.815 176.117 0.011 0.000 1.005 6 I CA -0.576 60.698 61.300 -0.043 0.000 1.113 6 I CB 1.999 39.997 38.000 -0.003 0.000 1.289 6 I HN 0.694 nan 8.210 nan 0.000 0.436 7 E N 4.804 124.990 120.200 -0.024 0.000 2.429 7 E HA 0.429 4.773 4.350 -0.010 0.000 0.276 7 E C -1.364 175.240 176.600 0.007 0.000 0.953 7 E CA -1.077 55.336 56.400 0.021 0.000 0.787 7 E CB 1.256 30.981 29.700 0.042 0.000 1.307 7 E HN 0.347 nan 8.360 nan 0.000 0.458 8 N N 0.151 118.861 118.700 0.018 0.000 2.454 8 N HA 0.157 4.891 4.740 -0.010 0.000 0.254 8 N C -0.176 175.340 175.510 0.010 0.000 1.228 8 N CA 0.567 53.625 53.050 0.014 0.000 0.900 8 N CB 1.246 39.743 38.487 0.016 0.000 1.089 8 N HN 0.605 nan 8.380 nan 0.000 0.449 9 G N -0.250 108.557 108.800 0.011 0.000 2.462 9 G HA2 0.423 4.377 3.960 -0.010 0.000 0.319 9 G HA3 0.423 4.377 3.960 -0.010 0.000 0.319 9 G C 0.140 175.049 174.900 0.015 0.000 1.171 9 G CA -0.456 44.652 45.100 0.014 0.000 0.920 9 G HN 0.521 nan 8.290 nan 0.000 0.499 10 T N -1.968 112.595 114.554 0.015 0.000 2.881 10 T HA 0.278 4.622 4.350 -0.010 0.000 0.278 10 T C 1.531 176.242 174.700 0.018 0.000 0.982 10 T CA -0.493 61.614 62.100 0.012 0.000 0.989 10 T CB 1.769 70.641 68.868 0.006 0.000 1.058 10 T HN 0.577 nan 8.240 nan 0.000 0.529 11 R N 0.230 120.739 120.500 0.015 0.000 2.083 11 R HA -0.101 4.233 4.340 -0.010 0.000 0.237 11 R C 2.418 178.733 176.300 0.025 0.000 1.137 11 R CA 2.172 58.283 56.100 0.018 0.000 0.951 11 R CB -0.918 29.390 30.300 0.013 0.000 0.851 11 R HN 0.864 nan 8.270 nan 0.000 0.434 12 I N -1.303 119.279 120.570 0.020 0.000 2.208 12 I HA -0.201 3.963 4.170 -0.010 0.000 0.245 12 I C 1.406 177.556 176.117 0.054 0.000 1.097 12 I CA 1.710 63.025 61.300 0.026 0.000 1.363 12 I CB -0.506 37.496 38.000 0.003 0.000 1.051 12 I HN 0.197 nan 8.210 nan 0.000 0.413 13 E N 1.601 121.829 120.200 0.048 0.000 2.150 13 E HA -0.091 4.253 4.350 -0.010 0.000 0.193 13 E C 2.373 179.046 176.600 0.122 0.000 0.985 13 E CA 1.102 57.557 56.400 0.091 0.000 0.814 13 E CB -0.341 29.390 29.700 0.052 0.000 0.752 13 E HN 0.747 nan 8.360 nan 0.000 0.466 14 G N 1.202 110.044 108.800 0.070 0.000 2.422 14 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.218 14 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.218 14 G C 1.527 176.457 174.900 0.050 0.000 1.140 14 G CA 0.684 45.814 45.100 0.050 0.000 0.775 14 G HN 0.145 nan 8.290 nan 0.000 0.545 15 E N -0.476 119.762 120.200 0.064 0.000 2.152 15 E HA -0.092 4.252 4.350 -0.010 0.000 0.192 15 E C 1.922 178.576 176.600 0.090 0.000 0.983 15 E CA 0.467 56.900 56.400 0.056 0.000 0.818 15 E CB -0.404 29.327 29.700 0.052 0.000 0.758 15 E HN 0.475 nan 8.360 nan 0.000 0.467 16 Y N 0.462 120.755 120.300 -0.011 0.000 2.200 16 Y HA -0.129 4.414 4.550 -0.010 0.000 0.290 16 Y C 1.733 177.626 175.900 -0.011 0.000 1.137 16 Y CA 1.351 59.445 58.100 -0.011 0.000 1.163 16 Y CB -0.236 38.217 38.460 -0.011 0.000 0.988 16 Y HN 0.040 nan 8.280 nan 0.000 0.518 17 I N 1.114 121.638 120.570 -0.077 0.000 2.163 17 I HA -0.333 3.831 4.170 -0.010 0.000 0.243 17 I C 2.441 178.468 176.117 -0.151 0.000 1.085 17 I CA 1.877 63.078 61.300 -0.166 0.000 1.347 17 I CB -1.367 36.604 38.000 -0.049 0.000 1.044 17 I HN 0.293 nan 8.210 nan 0.000 0.408 18 K N 1.022 121.374 120.400 -0.079 0.000 2.032 18 K HA -0.208 4.106 4.320 -0.010 0.000 0.209 18 K C 1.811 178.361 176.600 -0.082 0.000 1.048 18 K CA 1.700 57.948 56.287 -0.064 0.000 0.927 18 K CB -0.018 32.459 32.500 -0.037 0.000 0.712 18 K HN 0.313 nan 8.250 nan 0.000 0.441 19 N N 0.778 119.423 118.700 -0.092 0.000 2.270 19 N HA -0.102 4.632 4.740 -0.010 0.000 0.181 19 N C 1.495 176.932 175.510 -0.122 0.000 1.016 19 N CA 0.855 53.856 53.050 -0.083 0.000 0.870 19 N CB -0.002 38.465 38.487 -0.033 0.000 0.979 19 N HN 0.217 nan 8.380 nan 0.000 0.431 20 K N 0.856 121.107 120.400 -0.248 0.000 2.097 20 K HA 0.012 4.326 4.320 -0.010 0.000 0.205 20 K C 2.037 178.581 176.600 -0.094 0.000 1.050 20 K CA 0.465 56.604 56.287 -0.247 0.000 0.938 20 K CB -0.358 31.864 32.500 -0.464 0.000 0.718 20 K HN 0.029 nan 8.250 nan 0.000 0.442 21 V N 1.839 121.704 119.914 -0.081 0.000 2.358 21 V HA -0.194 3.920 4.120 -0.010 0.000 0.246 21 V C 2.293 178.418 176.094 0.052 0.000 1.047 21 V CA 1.367 63.672 62.300 0.009 0.000 1.035 21 V CB -0.338 31.478 31.823 -0.013 0.000 0.658 21 V HN 0.201 nan 8.190 nan 0.000 0.452 22 I N -0.109 120.458 120.570 -0.006 0.000 2.252 22 I HA -0.277 3.887 4.170 -0.010 0.000 0.245 22 I C 2.637 178.760 176.117 0.011 0.000 1.102 22 I CA 1.763 63.054 61.300 -0.015 0.000 1.385 22 I CB -0.439 37.523 38.000 -0.063 0.000 1.064 22 I HN 0.403 nan 8.210 nan 0.000 0.414 23 Q N 0.830 120.638 119.800 0.013 0.000 2.061 23 Q HA -0.300 4.034 4.340 -0.010 0.000 0.204 23 Q C 2.421 178.461 176.000 0.067 0.000 0.984 23 Q CA 2.110 57.930 55.803 0.029 0.000 0.846 23 Q CB -0.407 28.343 28.738 0.020 0.000 0.902 23 Q HN 0.538 nan 8.270 nan 0.000 0.421 24 Y N 1.523 121.804 120.300 -0.032 0.000 2.181 24 Y HA -0.224 4.320 4.550 -0.010 0.000 0.288 24 Y C 1.832 177.732 175.900 0.000 0.000 1.146 24 Y CA 2.017 60.105 58.100 -0.020 0.000 1.164 24 Y CB -0.385 38.056 38.460 -0.032 0.000 0.982 24 Y HN 0.266 nan 8.280 nan 0.000 0.515 25 N N -0.124 118.547 118.700 -0.047 0.000 2.043 25 N HA -0.202 4.532 4.740 -0.010 0.000 0.193 25 N C 1.805 177.262 175.510 -0.088 0.000 1.037 25 N CA 1.981 54.973 53.050 -0.096 0.000 0.851 25 N CB -0.530 37.999 38.487 0.069 0.000 1.027 25 N HN 0.338 nan 8.380 nan 0.000 0.422 26 M N 0.866 120.457 119.600 -0.015 0.000 2.149 26 M HA -0.078 4.396 4.480 -0.010 0.000 0.261 26 M C 2.081 178.355 176.300 -0.044 0.000 1.064 26 M CA 1.188 56.490 55.300 0.004 0.000 1.102 26 M CB -1.509 31.101 32.600 0.017 0.000 1.369 26 M HN 0.246 nan 8.290 nan 0.000 0.408 27 S N 0.571 116.222 115.700 -0.082 0.000 2.447 27 S HA -0.063 4.401 4.470 -0.010 0.000 0.233 27 S C 1.520 176.038 174.600 -0.137 0.000 1.006 27 S CA 0.866 59.014 58.200 -0.087 0.000 0.957 27 S CB -0.827 62.340 63.200 -0.055 0.000 0.773 27 S HN 0.706 nan 8.310 nan 0.000 0.507 28 I N -2.044 118.393 120.570 -0.223 0.000 3.974 28 I HA 0.509 4.673 4.170 -0.010 0.000 0.334 28 I C -0.407 175.623 176.117 -0.145 0.000 1.437 28 I CA -0.560 60.614 61.300 -0.211 0.000 1.113 28 I CB 0.086 37.879 38.000 -0.346 0.000 1.063 28 I HN 0.092 nan 8.210 nan 0.000 0.400 29 L N 1.565 122.724 121.223 -0.107 0.000 2.333 29 L HA 0.535 4.869 4.340 -0.010 0.000 0.269 29 L C 0.457 177.301 176.870 -0.044 0.000 1.010 29 L CA -0.797 53.992 54.840 -0.085 0.000 0.818 29 L CB 2.283 44.292 42.059 -0.083 0.000 1.306 29 L HN 0.207 nan 8.230 nan 0.000 0.430 30 T N -3.818 110.712 114.554 -0.039 0.000 2.882 30 T HA 0.134 4.478 4.350 -0.010 0.000 0.287 30 T C 0.545 175.259 174.700 0.023 0.000 1.014 30 T CA -0.789 61.305 62.100 -0.010 0.000 1.049 30 T CB 1.097 69.957 68.868 -0.014 0.000 1.001 30 T HN 0.492 nan 8.240 nan 0.000 0.525 31 D N 0.067 120.489 120.400 0.038 0.000 2.263 31 D HA -0.127 4.507 4.640 -0.010 0.000 0.208 31 D C 1.708 178.076 176.300 0.114 0.000 0.971 31 D CA 0.901 54.943 54.000 0.070 0.000 0.867 31 D CB -0.201 40.634 40.800 0.058 0.000 0.929 31 D HN 0.883 nan 8.370 nan 0.000 0.492 32 E N 0.982 121.235 120.200 0.088 0.000 2.171 32 E HA -0.178 4.166 4.350 -0.010 0.000 0.197 32 E C 1.799 178.535 176.600 0.227 0.000 0.997 32 E CA 1.375 57.840 56.400 0.109 0.000 0.810 32 E CB 0.235 29.958 29.700 0.039 0.000 0.738 32 E HN 0.279 nan 8.360 nan 0.000 0.467 33 V N -2.054 117.971 119.914 0.184 0.000 3.621 33 V HA 0.182 4.296 4.120 -0.010 0.000 0.285 33 V C 0.721 176.968 176.094 0.255 0.000 1.346 33 V CA 0.094 62.540 62.300 0.243 0.000 1.104 33 V CB -0.107 31.700 31.823 -0.027 0.000 0.913 33 V HN -0.015 nan 8.190 nan 0.000 0.432 34 K N 2.867 123.389 120.400 0.203 0.000 2.737 34 K HA 0.174 4.488 4.320 -0.010 0.000 0.251 34 K C 0.404 176.994 176.600 -0.016 0.000 1.280 34 K CA 0.015 56.388 56.287 0.142 0.000 1.219 34 K CB -0.044 32.526 32.500 0.117 0.000 1.587 34 K HN 0.658 nan 8.250 nan 0.000 0.279 35 Q N 3.191 122.785 119.800 -0.344 0.000 2.289 35 Q HA 0.054 4.388 4.340 -0.010 0.000 0.273 35 Q C -2.020 173.855 176.000 -0.209 0.000 1.029 35 Q CA -1.570 53.843 55.803 -0.651 0.000 0.896 35 Q CB 0.564 28.483 28.738 -1.364 0.000 1.182 35 Q HN 0.150 nan 8.270 nan 0.000 0.385 36 P HA -0.107 nan 4.420 nan 0.000 0.263 36 P C -0.342 176.935 177.300 -0.038 0.000 1.195 36 P CA 0.328 63.402 63.100 -0.043 0.000 0.762 36 P CB 0.444 32.139 31.700 -0.009 0.000 0.799 37 M N 2.754 122.333 119.600 -0.035 0.000 2.245 37 M HA -0.009 4.465 4.480 -0.010 0.000 0.335 37 M C 0.260 176.563 176.300 0.005 0.000 1.155 37 M CA 1.188 56.482 55.300 -0.010 0.000 1.055 37 M CB 0.091 32.648 32.600 -0.071 0.000 1.670 37 M HN 0.457 nan 8.290 nan 0.000 0.447 38 E N 3.353 123.572 120.200 0.031 0.000 2.354 38 E HA 0.243 4.587 4.350 -0.010 0.000 0.283 38 E C -1.731 174.893 176.600 0.040 0.000 0.938 38 E CA -0.578 55.839 56.400 0.027 0.000 0.777 38 E CB 1.530 31.244 29.700 0.022 0.000 1.222 38 E HN 0.758 nan 8.360 nan 0.000 0.423 39 E N 1.491 121.714 120.200 0.038 0.000 2.277 39 E HA 0.488 4.832 4.350 -0.010 0.000 0.274 39 E C -1.202 175.424 176.600 0.042 0.000 1.022 39 E CA -0.725 55.703 56.400 0.047 0.000 0.853 39 E CB 2.466 32.195 29.700 0.048 0.000 1.086 39 E HN 0.215 nan 8.360 nan 0.000 0.397 40 V N 1.810 121.753 119.914 0.047 0.000 2.841 40 V HA 0.687 4.801 4.120 -0.010 0.000 0.310 40 V C -1.488 174.639 176.094 0.055 0.000 1.090 40 V CA -0.235 62.091 62.300 0.044 0.000 0.930 40 V CB 2.089 33.933 31.823 0.035 0.000 1.014 40 V HN 0.806 nan 8.190 nan 0.000 0.425 41 S N 6.532 122.264 115.700 0.054 0.000 2.533 41 S HA 0.776 5.241 4.470 -0.010 0.000 0.271 41 S C -1.681 172.954 174.600 0.058 0.000 1.143 41 S CA -0.785 57.453 58.200 0.064 0.000 0.891 41 S CB 1.593 64.834 63.200 0.067 0.000 1.105 41 S HN 0.830 nan 8.310 nan 0.000 0.468 42 L N 2.335 123.599 121.223 0.068 0.000 2.381 42 L HA 0.881 5.216 4.340 -0.010 0.000 0.268 42 L C -0.806 176.107 176.870 0.072 0.000 0.997 42 L CA -1.193 53.685 54.840 0.063 0.000 0.818 42 L CB 2.166 44.264 42.059 0.065 0.000 1.310 42 L HN 0.817 nan 8.230 nan 0.000 0.416 43 V N 0.352 120.302 119.914 0.061 0.000 2.876 43 V HA 0.639 4.753 4.120 -0.010 0.000 0.312 43 V C -0.643 175.479 176.094 0.047 0.000 1.085 43 V CA -0.757 61.583 62.300 0.066 0.000 0.945 43 V CB 2.054 33.914 31.823 0.062 0.000 1.017 43 V HN 0.383 nan 8.190 nan 0.000 0.428 44 V N 4.735 124.669 119.914 0.035 0.000 2.370 44 V HA 0.708 4.822 4.120 -0.010 0.000 0.283 44 V C 0.122 176.266 176.094 0.083 0.000 1.023 44 V CA -0.153 62.136 62.300 -0.019 0.000 0.857 44 V CB 1.130 32.834 31.823 -0.197 0.000 0.985 44 V HN 1.211 nan 8.190 nan 0.000 0.443 45 K N 3.394 123.862 120.400 0.113 0.000 2.507 45 K HA 0.644 4.958 4.320 -0.010 0.000 0.284 45 K C -1.239 175.485 176.600 0.206 0.000 1.038 45 K CA -1.064 55.354 56.287 0.217 0.000 0.903 45 K CB 1.717 34.272 32.500 0.092 0.000 1.531 45 K HN 0.509 nan 8.250 nan 0.000 0.430 46 N N -0.351 118.496 118.700 0.245 0.000 2.525 46 N HA 0.128 4.863 4.740 -0.010 0.000 0.288 46 N C 0.433 175.999 175.510 0.093 0.000 1.242 46 N CA -0.660 52.496 53.050 0.177 0.000 0.905 46 N CB 0.973 39.615 38.487 0.257 0.000 1.258 46 N HN 0.825 nan 8.380 nan 0.000 0.551 47 E N -0.117 120.124 120.200 0.068 0.000 2.118 47 E HA -0.200 4.144 4.350 -0.010 0.000 0.195 47 E C 0.855 177.475 176.600 0.034 0.000 0.992 47 E CA 1.570 57.996 56.400 0.043 0.000 0.804 47 E CB -0.140 29.580 29.700 0.035 0.000 0.741 47 E HN 0.730 nan 8.360 nan 0.000 0.458 48 E N -1.638 118.585 120.200 0.038 0.000 2.347 48 E HA 0.004 4.348 4.350 -0.010 0.000 0.196 48 E C 1.001 177.604 176.600 0.004 0.000 1.008 48 E CA 0.554 56.966 56.400 0.020 0.000 0.852 48 E CB 0.049 29.761 29.700 0.020 0.000 0.783 48 E HN 0.427 nan 8.360 nan 0.000 0.505 49 G N 1.995 110.799 108.800 0.007 0.000 2.168 49 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.197 49 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.197 49 G C 0.138 175.006 174.900 -0.054 0.000 0.997 49 G CA -0.011 45.081 45.100 -0.013 0.000 0.658 49 G HN 0.176 nan 8.290 nan 0.000 0.513 50 K N 0.888 121.234 120.400 -0.090 0.000 2.379 50 K HA 0.535 4.849 4.320 -0.010 0.000 0.284 50 K C 0.277 176.677 176.600 -0.333 0.000 1.044 50 K CA -0.507 55.627 56.287 -0.254 0.000 0.974 50 K CB 0.136 32.398 32.500 -0.397 0.000 0.962 50 K HN 0.234 nan 8.250 nan 0.000 0.474 51 I N 6.211 126.622 120.570 -0.265 0.000 2.297 51 I HA 0.098 4.262 4.170 -0.010 0.000 0.291 51 I C 0.111 176.145 176.117 -0.139 0.000 1.033 51 I CA -0.486 60.752 61.300 -0.104 0.000 1.253 51 I CB 0.638 38.664 38.000 0.044 0.000 1.396 51 I HN 0.723 nan 8.210 nan 0.000 0.476 52 F N 4.034 123.978 119.950 -0.009 0.000 2.569 52 F HA 0.317 4.838 4.527 -0.009 0.000 0.295 52 F C 1.426 177.068 175.800 -0.263 0.000 1.115 52 F CA 0.066 57.981 58.000 -0.141 0.000 1.450 52 F CB 0.321 39.142 39.000 -0.298 0.000 1.107 52 F HN 0.506 nan 8.300 nan 0.000 0.563 53 G N -1.258 107.562 108.800 0.033 0.000 2.489 53 G HA2 0.512 4.466 3.960 -0.010 0.000 0.291 53 G HA3 0.512 4.466 3.960 -0.010 0.000 0.291 53 G C -1.263 173.720 174.900 0.138 0.000 1.487 53 G CA -0.154 44.936 45.100 -0.016 0.000 0.795 53 G HN 0.297 nan 8.290 nan 0.000 0.513 54 G N -2.099 106.812 108.800 0.184 0.000 2.523 54 G HA2 0.742 4.696 3.960 -0.010 0.000 0.291 54 G HA3 0.742 4.696 3.960 -0.010 0.000 0.291 54 G C -1.960 173.045 174.900 0.174 0.000 1.450 54 G CA 0.161 45.364 45.100 0.172 0.000 0.790 54 G HN 1.829 nan 8.290 nan 0.000 0.496 55 V N 0.071 120.072 119.914 0.145 0.000 2.851 55 V HA 0.896 5.011 4.120 -0.010 0.000 0.307 55 V C -0.573 175.602 176.094 0.135 0.000 1.129 55 V CA 0.337 62.725 62.300 0.147 0.000 0.932 55 V CB 2.239 34.133 31.823 0.118 0.000 1.024 55 V HN 1.752 nan 8.190 nan 0.000 0.426 56 T N 2.495 117.146 114.554 0.161 0.000 2.900 56 T HA 0.968 5.312 4.350 -0.010 0.000 0.295 56 T C -0.257 174.518 174.700 0.126 0.000 1.044 56 T CA -0.075 62.115 62.100 0.150 0.000 0.995 56 T CB 1.752 70.740 68.868 0.199 0.000 1.072 56 T HN 1.654 nan 8.240 nan 0.000 0.473 57 G N 0.477 109.335 108.800 0.096 0.000 2.649 57 G HA2 0.723 4.677 3.960 -0.010 0.000 0.290 57 G HA3 0.723 4.677 3.960 -0.010 0.000 0.290 57 G C -0.894 174.050 174.900 0.074 0.000 1.426 57 G CA -0.328 44.815 45.100 0.072 0.000 0.794 57 G HN 1.312 nan 8.290 nan 0.000 0.483 58 T N -1.919 112.677 114.554 0.070 0.000 2.893 58 T HA 0.736 5.080 4.350 -0.010 0.000 0.293 58 T C -0.350 174.344 174.700 -0.010 0.000 1.027 58 T CA -0.661 61.485 62.100 0.077 0.000 0.988 58 T CB 1.714 70.674 68.868 0.153 0.000 1.043 58 T HN 0.492 nan 8.240 nan 0.000 0.461 59 M N 3.182 122.788 119.600 0.011 0.000 2.508 59 M HA 0.731 5.205 4.480 -0.010 0.000 0.327 59 M C -1.330 175.020 176.300 0.084 0.000 1.160 59 M CA -0.872 54.377 55.300 -0.084 0.000 0.980 59 M CB 2.008 34.581 32.600 -0.046 0.000 1.693 59 M HN 0.963 nan 8.290 nan 0.000 0.452 60 Y N -1.194 119.078 120.300 -0.046 0.000 2.786 60 Y HA 0.353 4.896 4.550 -0.010 0.000 0.365 60 Y C -0.691 175.301 175.900 0.153 0.000 1.171 60 Y CA -1.536 56.512 58.100 -0.086 0.000 1.214 60 Y CB 0.175 38.492 38.460 -0.237 0.000 1.411 60 Y HN 0.625 nan 8.280 nan 0.000 0.485 61 F N 0.634 120.649 119.950 0.108 0.000 3.048 61 F HA -0.300 4.222 4.527 -0.010 0.000 0.287 61 F C 0.002 175.863 175.800 0.102 0.000 0.796 61 F CA 1.341 59.386 58.000 0.075 0.000 1.111 61 F CB -2.601 36.461 39.000 0.103 0.000 1.320 61 F HN 0.802 nan 8.300 nan 0.000 0.430 62 Y N -1.136 119.333 120.300 0.281 0.000 3.178 62 Y HA -0.196 4.348 4.550 -0.010 0.000 0.200 62 Y C 0.846 176.850 175.900 0.174 0.000 1.427 62 Y CA 1.222 59.422 58.100 0.166 0.000 1.250 62 Y CB -1.906 36.624 38.460 0.116 0.000 1.421 62 Y HN 0.746 nan 8.280 nan 0.000 0.506 63 H N -1.602 117.500 119.070 0.054 0.000 3.037 63 H HA 0.739 5.289 4.556 -0.010 0.000 0.355 63 H C -1.852 173.438 175.328 -0.063 0.000 1.263 63 H CA -1.703 54.346 56.048 0.002 0.000 1.129 63 H CB 1.342 31.088 29.762 -0.028 0.000 1.861 63 H HN 0.111 nan 8.280 nan 0.000 0.546 64 L N 2.932 123.934 121.223 -0.369 0.000 2.313 64 L HA 0.351 4.685 4.340 -0.010 0.000 0.283 64 L C -1.247 175.393 176.870 -0.382 0.000 1.013 64 L CA -0.371 54.241 54.840 -0.380 0.000 0.816 64 L CB 1.244 43.234 42.059 -0.113 0.000 1.236 64 L HN 0.886 nan 8.230 nan 0.000 0.419 65 H N 6.356 125.151 119.070 -0.459 0.000 2.511 65 H HA 0.388 4.938 4.556 -0.010 0.000 0.328 65 H C -0.948 174.312 175.328 -0.114 0.000 1.044 65 H CA -0.644 55.289 56.048 -0.191 0.000 1.212 65 H CB 1.217 30.928 29.762 -0.084 0.000 1.428 65 H HN 0.687 nan 8.280 nan 0.000 0.483 66 I N 5.905 126.178 120.570 -0.496 0.000 2.379 66 I HA -0.052 4.112 4.170 -0.010 0.000 0.290 66 I C 0.799 176.690 176.117 -0.377 0.000 1.063 66 I CA -0.220 60.895 61.300 -0.309 0.000 1.351 66 I CB 0.881 38.723 38.000 -0.264 0.000 1.410 66 I HN 0.628 nan 8.210 nan 0.000 0.505 67 D N 5.887 126.208 120.400 -0.132 0.000 2.149 67 D HA 0.062 4.696 4.640 -0.010 0.000 0.206 67 D C -0.140 175.693 176.300 -0.778 0.000 0.967 67 D CA 1.626 55.446 54.000 -0.300 0.000 0.848 67 D CB 0.289 41.065 40.800 -0.041 0.000 0.998 67 D HN 0.240 nan 8.370 nan 0.000 0.474 68 F N -0.255 119.726 119.950 0.052 0.000 2.608 68 F HA 0.459 4.980 4.527 -0.010 0.000 0.309 68 F C -0.649 175.202 175.800 0.085 0.000 1.103 68 F CA -0.892 57.149 58.000 0.068 0.000 0.954 68 F CB 2.395 41.437 39.000 0.071 0.000 1.267 68 F HN -0.314 nan 8.300 nan 0.000 0.444 69 L N 2.950 124.345 121.223 0.286 0.000 2.439 69 L HA 0.623 4.957 4.340 -0.010 0.000 0.270 69 L C -2.104 174.913 176.870 0.246 0.000 0.972 69 L CA -0.332 54.634 54.840 0.210 0.000 0.836 69 L CB 1.632 43.772 42.059 0.134 0.000 1.255 69 L HN 0.832 nan 8.230 nan 0.000 0.404 70 W N 5.830 127.145 121.300 0.024 0.000 3.032 70 W HA 0.747 5.401 4.660 -0.010 0.000 0.335 70 W C -2.085 174.425 176.519 -0.016 0.000 1.154 70 W CA -0.561 56.781 57.345 -0.006 0.000 1.204 70 W CB 1.790 31.257 29.460 0.011 0.000 1.416 70 W HN 0.202 nan 8.180 nan 0.000 0.521 71 V N 5.241 124.504 119.914 -1.085 0.000 2.686 71 V HA 0.161 4.276 4.120 -0.010 0.000 0.306 71 V C -0.333 174.842 176.094 -1.532 0.000 1.065 71 V CA -0.922 60.749 62.300 -1.047 0.000 0.894 71 V CB 1.680 33.221 31.823 -0.471 0.000 1.004 71 V HN 0.551 nan 8.190 nan 0.000 0.424 72 D N 3.170 122.730 120.400 -1.400 0.000 2.488 72 D HA -0.032 4.602 4.640 -0.010 0.000 0.238 72 D C 1.154 177.259 176.300 -0.326 0.000 1.138 72 D CA 0.172 53.720 54.000 -0.752 0.000 0.873 72 D CB 1.629 42.283 40.800 -0.244 0.000 1.183 72 D HN 0.809 nan 8.370 nan 0.000 0.458 73 E N 1.511 121.627 120.200 -0.140 0.000 2.160 73 E HA -0.238 4.106 4.350 -0.010 0.000 0.195 73 E C 1.750 178.317 176.600 -0.055 0.000 0.991 73 E CA 1.624 57.969 56.400 -0.092 0.000 0.810 73 E CB -0.692 29.003 29.700 -0.010 0.000 0.742 73 E HN 0.389 nan 8.360 nan 0.000 0.466 74 S N 0.338 116.043 115.700 0.009 0.000 2.440 74 S HA -0.129 4.335 4.470 -0.010 0.000 0.238 74 S C 1.489 176.126 174.600 0.061 0.000 1.010 74 S CA 0.914 59.146 58.200 0.053 0.000 0.972 74 S CB -0.562 62.698 63.200 0.101 0.000 0.774 74 S HN 0.528 nan 8.310 nan 0.000 0.501 75 V N -0.642 119.298 119.914 0.043 0.000 2.841 75 V HA 0.562 4.676 4.120 -0.010 0.000 0.363 75 V C 1.027 177.098 176.094 -0.039 0.000 1.330 75 V CA -0.370 61.970 62.300 0.066 0.000 1.207 75 V CB -0.221 31.750 31.823 0.246 0.000 1.318 75 V HN 0.434 nan 8.190 nan 0.000 0.603 76 R N -1.529 118.873 120.500 -0.164 0.000 2.316 76 R HA 0.150 4.484 4.340 -0.010 0.000 0.202 76 R C 1.405 177.517 176.300 -0.314 0.000 1.029 76 R CA 1.466 57.398 56.100 -0.280 0.000 1.018 76 R CB -0.804 29.283 30.300 -0.354 0.000 0.888 76 R HN 0.615 nan 8.270 nan 0.000 0.471 77 H N 0.122 119.138 119.070 -0.091 0.000 2.654 77 H HA 0.150 4.700 4.556 -0.009 0.000 0.264 77 H C 0.358 175.593 175.328 -0.155 0.000 0.954 77 H CA 0.371 56.363 56.048 -0.095 0.000 1.199 77 H CB 0.409 30.130 29.762 -0.069 0.000 1.446 77 H HN 0.286 nan 8.280 nan 0.000 0.516 78 D N 0.706 121.019 120.400 -0.146 0.000 2.378 78 D HA -0.003 4.631 4.640 -0.010 0.000 0.227 78 D C 1.458 177.451 176.300 -0.511 0.000 1.012 78 D CA 0.808 54.575 54.000 -0.389 0.000 0.905 78 D CB -0.139 40.279 40.800 -0.637 0.000 0.895 78 D HN 0.507 nan 8.370 nan 0.000 0.532 79 G N 0.738 109.364 108.800 -0.290 0.000 2.198 79 G HA2 -0.364 3.590 3.960 -0.010 0.000 0.260 79 G HA3 -0.364 3.590 3.960 -0.010 0.000 0.260 79 G C 0.612 175.434 174.900 -0.129 0.000 1.025 79 G CA 0.231 45.237 45.100 -0.157 0.000 0.769 79 G HN 0.297 nan 8.290 nan 0.000 0.507 80 Y N -0.004 120.284 120.300 -0.020 0.000 2.373 80 Y HA 0.131 4.675 4.550 -0.010 0.000 0.293 80 Y C 2.818 178.714 175.900 -0.007 0.000 1.129 80 Y CA 1.364 59.452 58.100 -0.020 0.000 1.226 80 Y CB -0.614 37.816 38.460 -0.052 0.000 1.000 80 Y HN 0.274 nan 8.280 nan 0.000 0.549 81 G N -1.407 107.444 108.800 0.084 0.000 2.402 81 G HA2 -0.264 3.691 3.960 -0.010 0.000 0.216 81 G HA3 -0.264 3.691 3.960 -0.010 0.000 0.216 81 G C 2.046 177.071 174.900 0.209 0.000 1.162 81 G CA 1.165 46.272 45.100 0.011 0.000 0.777 81 G HN 0.392 nan 8.290 nan 0.000 0.539 82 S N -0.411 115.454 115.700 0.276 0.000 2.382 82 S HA -0.142 4.322 4.470 -0.010 0.000 0.228 82 S C 2.341 177.070 174.600 0.216 0.000 1.027 82 S CA 1.835 60.186 58.200 0.251 0.000 0.991 82 S CB -0.298 63.096 63.200 0.322 0.000 0.823 82 S HN 0.522 nan 8.310 nan 0.000 0.469 83 Q N -0.028 119.886 119.800 0.190 0.000 2.050 83 Q HA -0.068 4.267 4.340 -0.010 0.000 0.202 83 Q C 2.179 178.301 176.000 0.202 0.000 0.980 83 Q CA 1.589 57.509 55.803 0.195 0.000 0.840 83 Q CB -0.168 28.685 28.738 0.192 0.000 0.898 83 Q HN 0.546 nan 8.270 nan 0.000 0.424 84 L N 0.006 121.334 121.223 0.174 0.000 2.056 84 L HA -0.201 4.133 4.340 -0.010 0.000 0.207 84 L C 2.359 179.315 176.870 0.143 0.000 1.078 84 L CA 0.424 55.349 54.840 0.141 0.000 0.749 84 L CB -0.371 41.759 42.059 0.119 0.000 0.901 84 L HN 0.291 nan 8.230 nan 0.000 0.433 85 L N -0.432 120.894 121.223 0.171 0.000 1.994 85 L HA -0.257 4.077 4.340 -0.010 0.000 0.208 85 L C 2.635 179.614 176.870 0.182 0.000 1.071 85 L CA 1.986 56.933 54.840 0.178 0.000 0.745 85 L CB -0.690 41.469 42.059 0.167 0.000 0.892 85 L HN 0.261 nan 8.230 nan 0.000 0.431 86 H N -0.717 118.427 119.070 0.122 0.000 2.352 86 H HA -0.217 4.333 4.556 -0.010 0.000 0.299 86 H C 2.180 177.560 175.328 0.087 0.000 1.097 86 H CA 2.213 58.326 56.048 0.107 0.000 1.311 86 H CB 0.031 29.853 29.762 0.100 0.000 1.377 86 H HN 0.521 nan 8.280 nan 0.000 0.504 87 E N -0.037 120.172 120.200 0.015 0.000 2.077 87 E HA -0.111 4.234 4.350 -0.010 0.000 0.193 87 E C 2.286 178.863 176.600 -0.039 0.000 0.989 87 E CA 1.268 57.645 56.400 -0.038 0.000 0.800 87 E CB -0.318 29.421 29.700 0.065 0.000 0.746 87 E HN 0.656 nan 8.360 nan 0.000 0.452 88 I N 0.360 120.939 120.570 0.015 0.000 2.761 88 I HA -0.172 3.993 4.170 -0.010 0.000 0.261 88 I C 1.481 177.601 176.117 0.005 0.000 1.198 88 I CA 0.872 62.185 61.300 0.021 0.000 1.482 88 I CB 0.013 38.043 38.000 0.050 0.000 1.100 88 I HN 0.179 nan 8.210 nan 0.000 0.445 89 E N 0.417 120.614 120.200 -0.006 0.000 2.072 89 E HA -0.159 4.186 4.350 -0.010 0.000 0.191 89 E C 2.156 178.725 176.600 -0.052 0.000 0.985 89 E CA 1.140 57.537 56.400 -0.005 0.000 0.801 89 E CB -0.389 29.317 29.700 0.009 0.000 0.750 89 E HN 0.621 nan 8.360 nan 0.000 0.452 90 G N 1.831 110.553 108.800 -0.130 0.000 2.440 90 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.218 90 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.218 90 G C 1.636 176.509 174.900 -0.046 0.000 1.154 90 G CA 0.708 45.738 45.100 -0.115 0.000 0.767 90 G HN 0.123 nan 8.290 nan 0.000 0.552 91 I N 1.317 121.869 120.570 -0.030 0.000 2.286 91 I HA -0.172 3.992 4.170 -0.010 0.000 0.248 91 I C 3.265 179.389 176.117 0.012 0.000 1.115 91 I CA 0.928 62.227 61.300 -0.001 0.000 1.392 91 I CB -0.244 37.761 38.000 0.008 0.000 1.065 91 I HN 0.253 nan 8.210 nan 0.000 0.418 92 A N 0.779 123.605 122.820 0.010 0.000 1.873 92 A HA -0.238 4.076 4.320 -0.010 0.000 0.215 92 A C 2.412 180.017 177.584 0.034 0.000 1.186 92 A CA 1.717 53.769 52.037 0.024 0.000 0.616 92 A CB -0.503 18.509 19.000 0.019 0.000 0.823 92 A HN 0.314 nan 8.150 nan 0.000 0.442 93 K N -0.459 119.950 120.400 0.016 0.000 2.103 93 K HA -0.232 4.082 4.320 -0.010 0.000 0.207 93 K C 2.008 178.618 176.600 0.018 0.000 1.048 93 K CA 1.803 58.098 56.287 0.013 0.000 0.930 93 K CB -0.092 32.406 32.500 -0.005 0.000 0.716 93 K HN 0.428 nan 8.250 nan 0.000 0.444 94 E N 1.087 121.297 120.200 0.016 0.000 2.150 94 E HA -0.121 4.223 4.350 -0.010 0.000 0.193 94 E C 0.849 177.472 176.600 0.038 0.000 0.985 94 E CA 1.427 57.839 56.400 0.020 0.000 0.814 94 E CB 0.171 29.880 29.700 0.016 0.000 0.752 94 E HN 0.179 nan 8.360 nan 0.000 0.466 95 K N -0.847 119.588 120.400 0.058 0.000 2.437 95 K HA 0.197 4.511 4.320 -0.010 0.000 0.198 95 K C 0.617 177.307 176.600 0.150 0.000 1.024 95 K CA 0.502 56.847 56.287 0.097 0.000 1.148 95 K CB 0.497 33.055 32.500 0.097 0.000 0.860 95 K HN 0.274 nan 8.250 nan 0.000 0.515 96 G N 1.404 110.259 108.800 0.090 0.000 2.132 96 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.234 96 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.234 96 G C 0.214 175.182 174.900 0.114 0.000 0.989 96 G CA -0.405 44.723 45.100 0.046 0.000 0.676 96 G HN 0.334 nan 8.290 nan 0.000 0.522 97 C N 0.314 119.702 119.300 0.147 0.000 2.593 97 C HA 0.490 4.944 4.460 -0.010 0.000 0.409 97 C C 1.840 176.887 174.990 0.095 0.000 1.304 97 C CA 0.103 59.217 59.018 0.159 0.000 2.007 97 C CB 0.487 28.291 27.740 0.107 0.000 2.614 97 C HN 0.637 nan 8.230 nan 0.000 0.585 98 R N 1.392 121.957 120.500 0.108 0.000 2.335 98 R HA 0.418 4.752 4.340 -0.010 0.000 0.210 98 R C -0.192 176.146 176.300 0.064 0.000 0.892 98 R CA -0.074 56.062 56.100 0.060 0.000 1.048 98 R CB 0.060 30.387 30.300 0.045 0.000 1.067 98 R HN 0.578 nan 8.270 nan 0.000 0.524 99 L N 0.005 121.292 121.223 0.106 0.000 2.465 99 L HA 0.571 4.905 4.340 -0.010 0.000 0.257 99 L C -1.780 175.181 176.870 0.152 0.000 0.988 99 L CA -0.921 53.987 54.840 0.113 0.000 0.827 99 L CB 2.227 44.353 42.059 0.112 0.000 1.397 99 L HN -0.082 nan 8.230 nan 0.000 0.410 100 I N 4.172 124.840 120.570 0.164 0.000 2.466 100 I HA 0.488 4.652 4.170 -0.010 0.000 0.289 100 I C -1.126 175.155 176.117 0.274 0.000 1.026 100 I CA -0.514 60.903 61.300 0.195 0.000 1.078 100 I CB 1.906 40.051 38.000 0.242 0.000 1.249 100 I HN 0.450 nan 8.210 nan 0.000 0.429 101 L N 7.091 128.447 121.223 0.222 0.000 2.354 101 L HA 0.758 5.092 4.340 -0.010 0.000 0.269 101 L C -1.100 175.704 176.870 -0.110 0.000 1.005 101 L CA -0.921 54.061 54.840 0.236 0.000 0.819 101 L CB 2.141 44.449 42.059 0.415 0.000 1.311 101 L HN 0.471 nan 8.230 nan 0.000 0.423 102 L N 0.133 121.285 121.223 -0.117 0.000 2.794 102 L HA 0.738 5.072 4.340 -0.010 0.000 0.261 102 L C -1.784 174.916 176.870 -0.284 0.000 0.989 102 L CA -0.693 53.873 54.840 -0.456 0.000 0.900 102 L CB 1.939 43.595 42.059 -0.671 0.000 1.473 102 L HN 0.605 nan 8.230 nan 0.000 0.414 103 D N -0.572 119.572 120.400 -0.427 0.000 2.547 103 D HA 0.810 5.444 4.640 -0.010 0.000 0.231 103 D C -1.059 174.930 176.300 -0.518 0.000 1.099 103 D CA -0.684 52.958 54.000 -0.598 0.000 0.901 103 D CB 2.205 42.324 40.800 -1.135 0.000 1.478 103 D HN 0.756 nan 8.370 nan 0.000 0.471 104 S N 0.396 115.838 115.700 -0.430 0.000 2.603 104 S HA 0.469 4.933 4.470 -0.010 0.000 0.274 104 S C -1.533 172.915 174.600 -0.254 0.000 1.168 104 S CA -0.835 57.223 58.200 -0.237 0.000 0.963 104 S CB 0.195 63.405 63.200 0.017 0.000 1.078 104 S HN 0.368 nan 8.310 nan 0.000 0.477 105 F N 2.515 122.277 119.950 -0.314 0.000 2.444 105 F HA 0.210 4.734 4.527 -0.004 0.000 0.331 105 F C 2.240 177.845 175.800 -0.325 0.000 1.167 105 F CA 0.535 58.246 58.000 -0.483 0.000 1.262 105 F CB 0.826 39.089 39.000 -1.229 0.000 1.196 105 F HN 0.755 nan 8.300 nan 0.000 0.583 106 S N 1.156 116.920 115.700 0.107 0.000 2.400 106 S HA -0.275 4.189 4.470 -0.010 0.000 0.232 106 S C 1.337 176.023 174.600 0.144 0.000 1.025 106 S CA 1.394 59.718 58.200 0.207 0.000 0.993 106 S CB -1.104 62.309 63.200 0.356 0.000 0.808 106 S HN 0.619 nan 8.310 nan 0.000 0.478 107 F N 0.913 121.014 119.950 0.252 0.000 2.731 107 F HA 0.500 5.026 4.527 -0.002 0.000 0.304 107 F C 1.228 177.105 175.800 0.129 0.000 1.133 107 F CA -0.759 57.336 58.000 0.159 0.000 1.380 107 F CB -0.648 38.401 39.000 0.083 0.000 1.079 107 F HN 0.131 nan 8.300 nan 0.000 0.550 108 Q N 1.304 121.096 119.800 -0.013 0.000 2.182 108 Q HA 0.512 4.846 4.340 -0.010 0.000 0.270 108 Q C 0.416 176.456 176.000 0.067 0.000 0.861 108 Q CA -0.055 55.786 55.803 0.063 0.000 1.098 108 Q CB 1.016 29.770 28.738 0.026 0.000 1.188 108 Q HN 0.416 nan 8.270 nan 0.000 0.464 109 A N 2.443 125.300 122.820 0.063 0.000 2.416 109 A HA -0.148 4.166 4.320 -0.010 0.000 0.293 109 A C -1.510 176.117 177.584 0.072 0.000 1.452 109 A CA 0.266 52.327 52.037 0.040 0.000 0.738 109 A CB -0.913 18.064 19.000 -0.039 0.000 1.123 109 A HN 0.356 nan 8.150 nan 0.000 0.389 110 P HA -0.170 nan 4.420 nan 0.000 0.223 110 P C 1.276 178.620 177.300 0.074 0.000 1.151 110 P CA 1.379 64.588 63.100 0.180 0.000 0.787 110 P CB 0.096 31.913 31.700 0.194 0.000 0.788 111 E N -0.172 120.063 120.200 0.058 0.000 2.347 111 E HA -0.171 4.174 4.350 -0.010 0.000 0.196 111 E C 1.834 178.437 176.600 0.005 0.000 1.008 111 E CA 0.475 56.901 56.400 0.042 0.000 0.852 111 E CB -1.403 28.324 29.700 0.044 0.000 0.783 111 E HN 0.238 nan 8.360 nan 0.000 0.505 112 F N 1.551 121.377 119.950 -0.206 0.000 2.102 112 F HA -0.187 4.335 4.527 -0.009 0.000 0.298 112 F C 1.760 177.385 175.800 -0.293 0.000 1.105 112 F CA 1.413 59.231 58.000 -0.304 0.000 1.239 112 F CB -0.387 38.254 39.000 -0.599 0.000 0.991 112 F HN -0.144 nan 8.300 nan 0.000 0.474 113 Y N 0.314 120.469 120.300 -0.242 0.000 2.314 113 Y HA -0.108 4.436 4.550 -0.011 0.000 0.293 113 Y C 2.515 178.257 175.900 -0.263 0.000 1.129 113 Y CA 1.302 59.128 58.100 -0.458 0.000 1.201 113 Y CB -0.862 37.012 38.460 -0.977 0.000 0.999 113 Y HN -0.026 nan 8.280 nan 0.000 0.541 114 K N 1.482 121.799 120.400 -0.138 0.000 2.057 114 K HA -0.212 4.102 4.320 -0.010 0.000 0.207 114 K C 1.977 178.602 176.600 0.043 0.000 1.049 114 K CA 1.439 57.774 56.287 0.080 0.000 0.931 114 K CB -0.272 32.322 32.500 0.156 0.000 0.714 114 K HN 0.309 nan 8.250 nan 0.000 0.440 115 K N -0.172 120.206 120.400 -0.037 0.000 2.362 115 K HA -0.132 4.182 4.320 -0.010 0.000 0.200 115 K C 0.358 176.807 176.600 -0.251 0.000 1.046 115 K CA 1.056 57.269 56.287 -0.124 0.000 0.952 115 K CB -0.015 32.396 32.500 -0.149 0.000 0.753 115 K HN 0.190 nan 8.250 nan 0.000 0.466 116 H N -1.104 117.856 119.070 -0.184 0.000 2.524 116 H HA 0.228 4.778 4.556 -0.010 0.000 0.299 116 H C 0.510 175.817 175.328 -0.036 0.000 1.074 116 H CA 0.518 56.490 56.048 -0.126 0.000 1.115 116 H CB 0.892 30.538 29.762 -0.193 0.000 1.522 116 H HN 0.441 nan 8.280 nan 0.000 0.543 117 G N -0.281 108.527 108.800 0.013 0.000 2.143 117 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.249 117 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.249 117 G C -0.330 174.516 174.900 -0.090 0.000 0.981 117 G CA -0.291 44.777 45.100 -0.053 0.000 0.665 117 G HN 0.370 nan 8.290 nan 0.000 0.528 118 Y N 0.178 120.538 120.300 0.101 0.000 2.308 118 Y HA 0.588 5.133 4.550 -0.009 0.000 0.329 118 Y C 1.008 177.125 175.900 0.361 0.000 1.111 118 Y CA -0.582 57.638 58.100 0.200 0.000 1.179 118 Y CB 0.976 39.497 38.460 0.102 0.000 1.201 118 Y HN 0.200 nan 8.280 nan 0.000 0.483 119 R N 3.166 123.959 120.500 0.489 0.000 2.294 119 R HA 0.195 4.529 4.340 -0.010 0.000 0.319 119 R C -0.603 175.912 176.300 0.360 0.000 0.984 119 R CA -0.625 55.700 56.100 0.376 0.000 0.861 119 R CB 0.779 31.211 30.300 0.220 0.000 1.104 119 R HN 0.784 nan 8.270 nan 0.000 0.451 120 E N 4.459 124.721 120.200 0.103 0.000 2.217 120 E HA -0.064 4.280 4.350 -0.010 0.000 0.279 120 E C -0.292 176.253 176.600 -0.091 0.000 1.068 120 E CA -0.171 55.993 56.400 -0.393 0.000 0.882 120 E CB 0.441 29.834 29.700 -0.511 0.000 1.039 120 E HN 0.713 nan 8.360 nan 0.000 0.418 121 Y N 3.045 123.297 120.300 -0.081 0.000 2.449 121 Y HA 0.502 5.046 4.550 -0.009 0.000 0.254 121 Y C 0.362 176.238 175.900 -0.040 0.000 1.140 121 Y CA -0.006 58.080 58.100 -0.022 0.000 1.272 121 Y CB 0.628 39.098 38.460 0.017 0.000 1.114 121 Y HN 0.365 nan 8.280 nan 0.000 0.525 122 G N -0.014 108.540 108.800 -0.409 0.000 2.646 122 G HA2 0.511 4.465 3.960 -0.010 0.000 0.291 122 G HA3 0.511 4.465 3.960 -0.010 0.000 0.291 122 G C -2.270 172.500 174.900 -0.217 0.000 1.445 122 G CA -0.452 44.469 45.100 -0.300 0.000 0.814 122 G HN 0.370 nan 8.290 nan 0.000 0.495 123 V N 0.232 120.056 119.914 -0.149 0.000 2.817 123 V HA 0.655 4.769 4.120 -0.010 0.000 0.303 123 V C -1.291 174.747 176.094 -0.094 0.000 1.151 123 V CA -0.604 61.622 62.300 -0.122 0.000 0.929 123 V CB 2.006 33.754 31.823 -0.126 0.000 1.030 123 V HN 0.821 nan 8.190 nan 0.000 0.427 124 V N 6.914 126.805 119.914 -0.038 0.000 2.311 124 V HA 0.500 4.614 4.120 -0.010 0.000 0.275 124 V C 0.247 176.361 176.094 0.034 0.000 1.022 124 V CA -0.615 61.699 62.300 0.023 0.000 0.830 124 V CB 1.133 33.042 31.823 0.143 0.000 1.012 124 V HN 0.881 nan 8.190 nan 0.000 0.452 125 E N 2.829 123.045 120.200 0.027 0.000 2.390 125 E HA 0.083 4.427 4.350 -0.010 0.000 0.261 125 E C 0.262 176.932 176.600 0.117 0.000 1.076 125 E CA -0.102 56.330 56.400 0.054 0.000 0.905 125 E CB 0.460 30.184 29.700 0.040 0.000 0.984 125 E HN 0.680 nan 8.360 nan 0.000 0.427 126 D N 1.655 122.136 120.400 0.135 0.000 2.803 126 D HA -0.229 4.405 4.640 -0.010 0.000 0.233 126 D C -1.012 175.447 176.300 0.264 0.000 1.182 126 D CA 1.204 55.302 54.000 0.164 0.000 0.726 126 D CB -1.296 39.571 40.800 0.112 0.000 0.987 126 D HN 0.555 nan 8.370 nan 0.000 0.412 127 H N -0.338 118.857 119.070 0.208 0.000 3.188 127 H HA 0.289 4.839 4.556 -0.010 0.000 0.325 127 H C -2.965 172.609 175.328 0.410 0.000 1.033 127 H CA -1.411 54.790 56.048 0.255 0.000 1.443 127 H CB 2.018 31.913 29.762 0.222 0.000 1.968 127 H HN -0.038 nan 8.280 nan 0.000 0.449 128 P HA 0.028 nan 4.420 nan 0.000 0.274 128 P C -0.377 177.084 177.300 0.268 0.000 1.260 128 P CA -0.432 62.713 63.100 0.074 0.000 0.793 128 P CB 1.404 33.066 31.700 -0.063 0.000 1.048 129 K N 0.188 120.723 120.400 0.226 0.000 2.473 129 K HA 0.113 4.428 4.320 -0.010 0.000 0.277 129 K C 1.072 177.770 176.600 0.164 0.000 1.052 129 K CA 1.245 57.636 56.287 0.174 0.000 1.114 129 K CB -1.073 31.497 32.500 0.118 0.000 0.869 129 K HN 0.813 nan 8.250 nan 0.000 0.481 130 G N 2.947 111.779 108.800 0.053 0.000 2.175 130 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.244 130 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.244 130 G C -0.483 174.135 174.900 -0.470 0.000 0.982 130 G CA 0.390 45.379 45.100 -0.186 0.000 0.641 130 G HN 0.809 nan 8.290 nan 0.000 0.527 131 H N -0.556 118.609 119.070 0.158 0.000 3.038 131 H HA 0.831 5.380 4.556 -0.012 0.000 0.289 131 H C 0.129 175.584 175.328 0.212 0.000 1.510 131 H CA -0.136 56.049 56.048 0.228 0.000 1.227 131 H CB 1.487 31.461 29.762 0.354 0.000 1.880 131 H HN 0.687 nan 8.280 nan 0.000 0.594 132 S N -0.378 115.546 115.700 0.372 0.000 2.607 132 S HA 0.446 4.910 4.470 -0.010 0.000 0.273 132 S C -1.366 173.255 174.600 0.035 0.000 1.148 132 S CA -1.082 57.219 58.200 0.168 0.000 0.833 132 S CB 2.475 65.699 63.200 0.039 0.000 1.130 132 S HN 0.659 nan 8.310 nan 0.000 0.470 133 Q N 0.530 120.176 119.800 -0.255 0.000 2.330 133 Q HA 0.471 4.806 4.340 -0.010 0.000 0.269 133 Q C -1.843 173.753 176.000 -0.674 0.000 1.022 133 Q CA -0.496 54.962 55.803 -0.574 0.000 0.796 133 Q CB 0.926 29.296 28.738 -0.614 0.000 1.271 133 Q HN 0.883 nan 8.270 nan 0.000 0.450 134 H N 2.932 121.760 119.070 -0.402 0.000 2.481 134 H HA 0.355 4.904 4.556 -0.010 0.000 0.333 134 H C -1.272 173.659 175.328 -0.663 0.000 1.066 134 H CA -0.286 55.533 56.048 -0.381 0.000 1.209 134 H CB 0.783 30.382 29.762 -0.272 0.000 1.445 134 H HN 0.444 nan 8.280 nan 0.000 0.488 135 F N 3.388 122.971 119.950 -0.612 0.000 2.405 135 F HA 0.360 4.881 4.527 -0.010 0.000 0.355 135 F C -0.365 174.940 175.800 -0.826 0.000 1.121 135 F CA -0.536 57.047 58.000 -0.695 0.000 1.112 135 F CB 0.505 38.911 39.000 -0.989 0.000 1.126 135 F HN 0.381 nan 8.300 nan 0.000 0.481 136 F N 1.386 121.295 119.950 -0.068 0.000 2.523 136 F HA 0.600 5.121 4.527 -0.011 0.000 0.329 136 F C -0.248 175.825 175.800 0.455 0.000 1.061 136 F CA -0.892 57.215 58.000 0.179 0.000 0.967 136 F CB 1.959 40.984 39.000 0.042 0.000 1.218 136 F HN 0.462 nan 8.300 nan 0.000 0.480 137 E N 0.394 121.024 120.200 0.717 0.000 2.390 137 E HA 0.540 4.884 4.350 -0.010 0.000 0.277 137 E C -1.822 174.993 176.600 0.358 0.000 0.939 137 E CA -1.279 55.422 56.400 0.502 0.000 0.769 137 E CB 2.736 32.606 29.700 0.283 0.000 1.251 137 E HN 0.521 nan 8.360 nan 0.000 0.450 138 K N 1.883 122.377 120.400 0.156 0.000 2.581 138 K HA 0.338 4.652 4.320 -0.010 0.000 0.249 138 K C -1.121 175.458 176.600 -0.035 0.000 0.966 138 K CA -0.871 55.345 56.287 -0.118 0.000 0.811 138 K CB 1.287 33.395 32.500 -0.653 0.000 1.223 138 K HN 0.482 nan 8.250 nan 0.000 0.438 139 R N 4.158 124.638 120.500 -0.033 0.000 2.357 139 R HA 0.378 4.712 4.340 -0.010 0.000 0.296 139 R C 0.132 176.416 176.300 -0.025 0.000 1.052 139 R CA -0.442 55.651 56.100 -0.012 0.000 0.988 139 R CB 0.475 30.770 30.300 -0.009 0.000 1.025 139 R HN 0.592 nan 8.270 nan 0.000 0.469 140 L N 0.000 121.219 121.223 -0.006 0.000 2.949 140 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 140 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 140 L CB 0.000 42.063 42.059 0.007 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502