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 2hwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PTLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.175 121.892 118.700 0.028 0.000 2.430 2 N HA 0.460 5.199 4.740 -0.001 0.000 0.265 2 N C -0.541 174.897 175.510 -0.119 0.000 1.100 2 N CA 0.139 53.172 53.050 -0.028 0.000 0.961 2 N CB 1.593 40.095 38.487 0.025 0.000 1.075 2 N HN 0.306 nan 8.380 nan 0.000 0.478 3 L N 3.592 124.706 121.223 -0.181 0.000 2.331 3 L HA 0.543 4.882 4.340 -0.001 0.000 0.275 3 L C -1.874 174.936 176.870 -0.101 0.000 1.022 3 L CA -1.885 52.838 54.840 -0.195 0.000 0.812 3 L CB 1.558 43.441 42.059 -0.294 0.000 1.257 3 L HN 0.256 nan 8.230 nan 0.000 0.435 4 P HA 0.182 nan 4.420 nan 0.000 0.274 4 P C -2.223 175.040 177.300 -0.062 0.000 1.237 4 P CA -1.208 61.863 63.100 -0.048 0.000 0.793 4 P CB 0.430 32.115 31.700 -0.025 0.000 0.977 5 P HA 0.046 nan 4.420 nan 0.000 0.236 5 P C 0.931 178.182 177.300 -0.081 0.000 1.177 5 P CA 0.390 63.453 63.100 -0.062 0.000 0.773 5 P CB 0.017 31.692 31.700 -0.042 0.000 0.878 6 G N 1.428 110.181 108.800 -0.079 0.000 2.684 6 G HA2 0.260 4.219 3.960 -0.001 0.000 0.255 6 G HA3 0.260 4.219 3.960 -0.001 0.000 0.255 6 G C -0.145 174.618 174.900 -0.228 0.000 1.219 6 G CA -0.338 44.702 45.100 -0.100 0.000 0.901 6 G HN 0.422 nan 8.290 nan 0.000 0.548 7 N N -3.117 115.432 118.700 -0.252 0.000 2.577 7 N HA 0.448 5.187 4.740 -0.001 0.000 0.285 7 N C -0.985 174.297 175.510 -0.379 0.000 1.309 7 N CA -0.948 51.832 53.050 -0.450 0.000 0.798 7 N CB 1.075 39.420 38.487 -0.236 0.000 1.463 7 N HN 0.346 nan 8.380 nan 0.000 0.518 8 Y N -0.959 119.360 120.300 0.031 0.000 2.708 8 Y HA 0.454 5.003 4.550 -0.001 0.000 0.287 8 Y C 1.075 176.989 175.900 0.024 0.000 1.145 8 Y CA -0.753 57.367 58.100 0.033 0.000 1.249 8 Y CB -0.029 38.456 38.460 0.043 0.000 1.152 8 Y HN 0.490 nan 8.280 nan 0.000 0.532 9 K N 0.789 121.240 120.400 0.084 0.000 2.209 9 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 9 K C 0.463 177.098 176.600 0.059 0.000 1.048 9 K CA 1.178 57.502 56.287 0.061 0.000 0.940 9 K CB 0.219 32.732 32.500 0.022 0.000 0.729 9 K HN 0.275 nan 8.250 nan 0.000 0.451 10 K N -0.100 120.337 120.400 0.062 0.000 2.433 10 K HA 0.311 4.631 4.320 -0.001 0.000 0.252 10 K C -2.644 173.988 176.600 0.054 0.000 1.015 10 K CA -2.167 54.147 56.287 0.045 0.000 0.860 10 K CB 1.939 34.455 32.500 0.026 0.000 1.359 10 K HN -0.186 nan 8.250 nan 0.000 0.452 11 P HA 0.050 nan 4.420 nan 0.000 0.274 11 P C -0.551 176.765 177.300 0.027 0.000 1.260 11 P CA -0.062 63.049 63.100 0.018 0.000 0.793 11 P CB 0.902 32.597 31.700 -0.008 0.000 1.048 12 T N -1.043 113.523 114.554 0.021 0.000 2.821 12 T HA 0.533 4.882 4.350 -0.001 0.000 0.306 12 T C -1.199 173.520 174.700 0.032 0.000 1.313 12 T CA -0.710 61.414 62.100 0.040 0.000 1.012 12 T CB 0.576 69.490 68.868 0.077 0.000 1.298 12 T HN 0.170 nan 8.240 nan 0.000 0.502 13 L N 2.470 123.736 121.223 0.072 0.000 2.334 13 L HA 0.656 4.996 4.340 -0.001 0.000 0.272 13 L C -0.670 176.337 176.870 0.227 0.000 1.020 13 L CA -1.110 53.804 54.840 0.124 0.000 0.812 13 L CB 1.532 43.668 42.059 0.129 0.000 1.264 13 L HN 0.454 nan 8.230 nan 0.000 0.439 14 L N 2.429 123.820 121.223 0.281 0.000 2.318 14 L HA 0.354 4.694 4.340 -0.001 0.000 0.277 14 L C -1.130 176.070 176.870 0.551 0.000 1.008 14 L CA -0.508 54.525 54.840 0.321 0.000 0.846 14 L CB 1.227 43.285 42.059 -0.001 0.000 1.220 14 L HN 0.437 nan 8.230 nan 0.000 0.423 15 Y N 3.716 124.259 120.300 0.405 0.000 2.326 15 Y HA 0.329 4.879 4.550 -0.001 0.000 0.337 15 Y C -0.173 175.783 175.900 0.092 0.000 1.023 15 Y CA -0.558 57.641 58.100 0.165 0.000 1.143 15 Y CB 1.318 39.802 38.460 0.040 0.000 1.183 15 Y HN 0.582 nan 8.280 nan 0.000 0.485 16 C N 6.778 125.659 119.300 -0.697 0.000 2.255 16 C HA 0.312 4.771 4.460 -0.001 0.000 0.326 16 C C 1.521 175.929 174.990 -0.970 0.000 1.258 16 C CA 0.243 58.721 59.018 -0.900 0.000 1.676 16 C CB -0.978 26.264 27.740 -0.830 0.000 2.314 16 C HN 1.059 nan 8.230 nan 0.000 0.509 17 S N 4.477 119.796 115.700 -0.636 0.000 2.447 17 S HA -0.166 4.304 4.470 -0.001 0.000 0.233 17 S C 1.650 176.057 174.600 -0.321 0.000 1.006 17 S CA 1.587 59.564 58.200 -0.373 0.000 0.957 17 S CB -0.471 62.684 63.200 -0.075 0.000 0.773 17 S HN 0.886 nan 8.310 nan 0.000 0.507 18 N N 2.817 121.298 118.700 -0.366 0.000 2.011 18 N HA -0.071 4.668 4.740 -0.001 0.000 0.199 18 N C 1.549 176.957 175.510 -0.170 0.000 1.047 18 N CA 2.227 55.127 53.050 -0.250 0.000 0.863 18 N CB -1.054 37.275 38.487 -0.264 0.000 1.056 18 N HN 0.545 nan 8.380 nan 0.000 0.427 19 G N -2.949 105.768 108.800 -0.138 0.000 3.228 19 G HA2 0.367 4.326 3.960 -0.001 0.000 0.245 19 G HA3 0.367 4.326 3.960 -0.001 0.000 0.245 19 G C 0.408 175.118 174.900 -0.316 0.000 1.051 19 G CA 0.277 45.332 45.100 -0.075 0.000 0.809 19 G HN 0.675 nan 8.290 nan 0.000 0.531 20 G N 0.407 108.957 108.800 -0.415 0.000 2.326 20 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.286 20 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.286 20 G C -0.322 174.199 174.900 -0.632 0.000 1.096 20 G CA 0.049 44.832 45.100 -0.528 0.000 1.003 20 G HN 0.733 nan 8.290 nan 0.000 0.503 21 H N -1.439 117.307 119.070 -0.539 0.000 2.569 21 H HA 0.686 5.241 4.556 -0.000 0.000 0.357 21 H C -0.142 174.976 175.328 -0.350 0.000 1.153 21 H CA -0.779 55.072 56.048 -0.328 0.000 1.193 21 H CB 1.014 30.690 29.762 -0.144 0.000 1.602 21 H HN 0.160 nan 8.280 nan 0.000 0.523 22 F N 1.542 121.633 119.950 0.234 0.000 2.394 22 F HA 0.171 4.698 4.527 -0.001 0.000 0.340 22 F C 0.144 176.045 175.800 0.169 0.000 1.105 22 F CA -0.875 57.258 58.000 0.222 0.000 1.124 22 F CB 0.605 39.720 39.000 0.191 0.000 1.145 22 F HN 0.281 nan 8.300 nan 0.000 0.505 23 L N 4.491 125.911 121.223 0.329 0.000 2.453 23 L HA 0.267 4.607 4.340 -0.001 0.000 0.272 23 L C -0.066 176.878 176.870 0.123 0.000 1.182 23 L CA 0.342 55.280 54.840 0.163 0.000 0.858 23 L CB 0.158 42.225 42.059 0.014 0.000 1.120 23 L HN 0.709 nan 8.230 nan 0.000 0.474 24 R N 5.251 125.800 120.500 0.082 0.000 2.628 24 R HA 0.603 4.943 4.340 -0.001 0.000 0.288 24 R C -1.537 174.781 176.300 0.030 0.000 0.980 24 R CA -0.634 55.513 56.100 0.078 0.000 0.891 24 R CB 1.109 31.477 30.300 0.113 0.000 1.188 24 R HN 0.735 nan 8.270 nan 0.000 0.450 25 I N 6.469 127.054 120.570 0.025 0.000 2.405 25 I HA 0.236 4.406 4.170 -0.001 0.000 0.280 25 I C -0.117 175.964 176.117 -0.059 0.000 1.027 25 I CA -0.660 60.630 61.300 -0.016 0.000 1.161 25 I CB 1.366 39.347 38.000 -0.031 0.000 1.300 25 I HN 0.445 nan 8.210 nan 0.000 0.463 26 L N 7.457 128.615 121.223 -0.109 0.000 2.464 26 L HA 0.193 4.532 4.340 -0.001 0.000 0.264 26 L C -1.228 175.488 176.870 -0.257 0.000 1.199 26 L CA -1.264 53.412 54.840 -0.273 0.000 0.818 26 L CB 0.283 42.242 42.059 -0.167 0.000 1.102 26 L HN 0.301 nan 8.230 nan 0.000 0.473 27 P HA -0.185 nan 4.420 nan 0.000 0.216 27 P C 0.586 177.833 177.300 -0.089 0.000 1.150 27 P CA 1.200 64.187 63.100 -0.190 0.000 0.843 27 P CB 0.002 31.596 31.700 -0.176 0.000 0.787 28 D N -1.972 118.380 120.400 -0.081 0.000 2.336 28 D HA 0.058 4.698 4.640 -0.001 0.000 0.229 28 D C 1.409 177.706 176.300 -0.005 0.000 1.061 28 D CA 0.699 54.679 54.000 -0.033 0.000 0.875 28 D CB -0.897 39.886 40.800 -0.029 0.000 0.904 28 D HN 0.255 nan 8.370 nan 0.000 0.525 29 G N -0.744 108.053 108.800 -0.004 0.000 2.194 29 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.236 29 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.236 29 G C 0.462 175.397 174.900 0.057 0.000 0.987 29 G CA 0.204 45.334 45.100 0.050 0.000 0.635 29 G HN 0.468 nan 8.290 nan 0.000 0.520 30 T N 0.920 115.484 114.554 0.017 0.000 2.918 30 T HA 0.491 4.841 4.350 -0.001 0.000 0.302 30 T C 0.238 174.943 174.700 0.009 0.000 1.045 30 T CA 0.309 62.419 62.100 0.017 0.000 1.114 30 T CB 2.275 71.139 68.868 -0.005 0.000 0.965 30 T HN 0.568 nan 8.240 nan 0.000 0.540 31 V N 4.406 124.330 119.914 0.017 0.000 2.540 31 V HA 0.610 4.730 4.120 -0.001 0.000 0.302 31 V C -0.448 175.644 176.094 -0.004 0.000 1.035 31 V CA -0.753 61.548 62.300 0.002 0.000 0.873 31 V CB 1.807 33.630 31.823 0.000 0.000 0.992 31 V HN 1.111 nan 8.190 nan 0.000 0.428 32 D N 2.970 123.368 120.400 -0.004 0.000 2.946 32 D HA 0.614 5.254 4.640 -0.001 0.000 0.337 32 D C -0.266 176.033 176.300 -0.001 0.000 1.332 32 D CA -0.250 53.738 54.000 -0.020 0.000 0.935 32 D CB 1.530 42.314 40.800 -0.026 0.000 1.440 32 D HN 0.722 nan 8.370 nan 0.000 0.540 33 G N -1.719 107.056 108.800 -0.043 0.000 2.519 33 G HA2 0.566 4.526 3.960 -0.001 0.000 0.307 33 G HA3 0.566 4.526 3.960 -0.001 0.000 0.307 33 G C -1.298 173.674 174.900 0.120 0.000 1.266 33 G CA -0.523 44.596 45.100 0.031 0.000 0.970 33 G HN 0.536 nan 8.290 nan 0.000 0.481 34 T N -0.824 113.901 114.554 0.286 0.000 2.903 34 T HA 0.427 4.776 4.350 -0.001 0.000 0.299 34 T C 0.715 175.647 174.700 0.387 0.000 1.093 34 T CA -0.670 61.626 62.100 0.328 0.000 1.002 34 T CB 1.649 70.659 68.868 0.237 0.000 1.127 34 T HN 0.399 nan 8.240 nan 0.000 0.488 35 R N 1.045 121.707 120.500 0.270 0.000 2.300 35 R HA 0.121 4.461 4.340 -0.001 0.000 0.199 35 R C -0.165 176.332 176.300 0.328 0.000 0.920 35 R CA -0.091 56.129 56.100 0.198 0.000 1.046 35 R CB 0.144 30.452 30.300 0.013 0.000 0.984 35 R HN 0.511 nan 8.270 nan 0.000 0.493 36 D N 1.328 121.889 120.400 0.268 0.000 2.344 36 D HA -0.016 4.624 4.640 -0.001 0.000 0.253 36 D C 0.834 177.208 176.300 0.122 0.000 1.255 36 D CA 0.069 54.174 54.000 0.175 0.000 0.894 36 D CB 0.723 41.587 40.800 0.107 0.000 1.067 36 D HN -0.085 nan 8.370 nan 0.000 0.492 37 R N 2.091 122.635 120.500 0.074 0.000 2.285 37 R HA -0.081 4.259 4.340 -0.001 0.000 0.213 37 R C 1.434 177.622 176.300 -0.187 0.000 1.068 37 R CA 1.118 57.090 56.100 -0.213 0.000 1.004 37 R CB 0.149 30.369 30.300 -0.134 0.000 0.873 37 R HN 0.434 nan 8.270 nan 0.000 0.467 38 S N -0.885 114.767 115.700 -0.081 0.000 2.575 38 S HA -0.019 4.451 4.470 -0.001 0.000 0.215 38 S C 0.435 174.985 174.600 -0.083 0.000 0.966 38 S CA -0.394 57.760 58.200 -0.077 0.000 0.911 38 S CB 0.071 63.248 63.200 -0.040 0.000 0.780 38 S HN 0.206 nan 8.310 nan 0.000 0.514 39 D N 1.763 122.120 120.400 -0.072 0.000 2.458 39 D HA 0.009 4.649 4.640 -0.001 0.000 0.243 39 D C 0.461 176.676 176.300 -0.141 0.000 1.146 39 D CA 0.173 54.136 54.000 -0.061 0.000 0.877 39 D CB 0.813 41.623 40.800 0.016 0.000 1.176 39 D HN 0.203 nan 8.370 nan 0.000 0.461 40 Q N 2.312 121.964 119.800 -0.248 0.000 2.444 40 Q HA -0.055 4.284 4.340 -0.001 0.000 0.206 40 Q C 0.364 176.069 176.000 -0.491 0.000 0.948 40 Q CA 0.610 56.190 55.803 -0.371 0.000 0.946 40 Q CB -0.015 28.468 28.738 -0.424 0.000 1.027 40 Q HN 0.600 nan 8.270 nan 0.000 0.513 41 H N -0.577 118.476 119.070 -0.027 0.000 2.592 41 H HA 0.193 4.748 4.556 -0.001 0.000 0.279 41 H C 1.518 176.833 175.328 -0.022 0.000 1.089 41 H CA -0.089 55.945 56.048 -0.024 0.000 1.150 41 H CB 0.298 30.054 29.762 -0.010 0.000 1.575 41 H HN 0.191 nan 8.280 nan 0.000 0.547 42 I N -2.220 118.359 120.570 0.016 0.000 3.956 42 I HA 0.202 4.372 4.170 -0.001 0.000 0.333 42 I C -0.335 175.763 176.117 -0.032 0.000 1.302 42 I CA -0.309 60.999 61.300 0.014 0.000 1.122 42 I CB 0.334 38.329 38.000 -0.008 0.000 1.013 42 I HN -0.111 nan 8.210 nan 0.000 0.405 43 Q N 2.852 122.616 119.800 -0.059 0.000 2.295 43 Q HA 0.627 4.967 4.340 -0.001 0.000 0.259 43 Q C -0.881 175.088 176.000 -0.052 0.000 0.976 43 Q CA 0.520 56.285 55.803 -0.063 0.000 0.923 43 Q CB 1.544 30.236 28.738 -0.077 0.000 1.185 43 Q HN 0.435 nan 8.270 nan 0.000 0.410 44 L N 1.574 122.767 121.223 -0.050 0.000 2.323 44 L HA 0.641 4.981 4.340 -0.001 0.000 0.265 44 L C -0.520 176.315 176.870 -0.058 0.000 1.012 44 L CA -1.314 53.484 54.840 -0.071 0.000 0.820 44 L CB 1.928 43.930 42.059 -0.095 0.000 1.334 44 L HN 0.395 nan 8.230 nan 0.000 0.427 45 Q N 1.666 121.420 119.800 -0.078 0.000 2.310 45 Q HA 0.587 4.927 4.340 -0.001 0.000 0.270 45 Q C -1.737 174.220 176.000 -0.072 0.000 1.025 45 Q CA -0.359 55.413 55.803 -0.052 0.000 0.772 45 Q CB 1.829 30.533 28.738 -0.058 0.000 1.253 45 Q HN 0.411 nan 8.270 nan 0.000 0.450 46 L N 2.164 123.355 121.223 -0.053 0.000 2.360 46 L HA 0.800 5.139 4.340 -0.001 0.000 0.271 46 L C -0.373 176.335 176.870 -0.269 0.000 1.057 46 L CA 0.082 54.813 54.840 -0.180 0.000 0.803 46 L CB 1.918 43.838 42.059 -0.232 0.000 1.207 46 L HN 0.872 nan 8.230 nan 0.000 0.445 47 S N 0.473 115.959 115.700 -0.357 0.000 2.536 47 S HA 0.890 5.360 4.470 -0.001 0.000 0.271 47 S C -0.954 173.450 174.600 -0.326 0.000 1.134 47 S CA -0.775 57.276 58.200 -0.248 0.000 0.897 47 S CB 1.594 64.814 63.200 0.034 0.000 1.094 47 S HN 0.785 nan 8.310 nan 0.000 0.473 48 A N 1.582 124.297 122.820 -0.175 0.000 2.274 48 A HA 0.667 4.987 4.320 -0.001 0.000 0.309 48 A C 0.795 178.366 177.584 -0.022 0.000 1.226 48 A CA -0.526 51.479 52.037 -0.052 0.000 0.853 48 A CB 0.330 19.467 19.000 0.228 0.000 1.146 48 A HN 0.841 nan 8.150 nan 0.000 0.518 49 E N 0.975 121.111 120.200 -0.107 0.000 2.216 49 E HA 0.132 4.482 4.350 -0.001 0.000 0.192 49 E C 0.035 176.614 176.600 -0.034 0.000 0.973 49 E CA 0.872 57.208 56.400 -0.107 0.000 0.851 49 E CB 0.447 29.977 29.700 -0.283 0.000 0.804 49 E HN 0.574 nan 8.360 nan 0.000 0.477 50 S N -0.969 114.725 115.700 -0.010 0.000 2.625 50 S HA 0.330 4.800 4.470 -0.001 0.000 0.271 50 S C -0.781 173.872 174.600 0.088 0.000 1.161 50 S CA -0.748 57.474 58.200 0.038 0.000 0.820 50 S CB 2.141 65.356 63.200 0.025 0.000 1.137 50 S HN -0.131 nan 8.310 nan 0.000 0.470 51 V N 2.299 122.293 119.914 0.133 0.000 2.540 51 V HA 0.391 4.510 4.120 -0.001 0.000 0.297 51 V C 1.515 177.731 176.094 0.204 0.000 1.024 51 V CA 1.553 63.960 62.300 0.178 0.000 1.105 51 V CB -0.148 31.819 31.823 0.241 0.000 0.938 51 V HN 1.409 nan 8.190 nan 0.000 0.482 52 G N 3.942 112.813 108.800 0.118 0.000 2.179 52 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.260 52 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.260 52 G C 0.009 174.971 174.900 0.103 0.000 0.977 52 G CA 0.235 45.372 45.100 0.062 0.000 0.641 52 G HN 0.709 nan 8.290 nan 0.000 0.533 53 E N 0.116 120.368 120.200 0.087 0.000 2.158 53 E HA 0.571 4.921 4.350 -0.001 0.000 0.271 53 E C 0.106 176.682 176.600 -0.040 0.000 0.911 53 E CA -0.440 55.976 56.400 0.028 0.000 0.767 53 E CB 2.625 32.306 29.700 -0.031 0.000 1.120 53 E HN 0.782 nan 8.360 nan 0.000 0.405 54 V N 0.074 119.983 119.914 -0.008 0.000 3.102 54 V HA 0.561 4.680 4.120 -0.001 0.000 0.312 54 V C -1.270 174.812 176.094 -0.020 0.000 1.135 54 V CA -0.900 61.349 62.300 -0.084 0.000 1.022 54 V CB 1.167 32.961 31.823 -0.050 0.000 1.056 54 V HN 0.488 nan 8.190 nan 0.000 0.436 55 Y N 1.403 121.726 120.300 0.039 0.000 2.419 55 Y HA 0.772 5.322 4.550 -0.001 0.000 0.328 55 Y C 0.160 176.062 175.900 0.003 0.000 1.162 55 Y CA -1.445 56.730 58.100 0.126 0.000 1.174 55 Y CB 1.816 40.398 38.460 0.202 0.000 1.228 55 Y HN 0.572 nan 8.280 nan 0.000 0.473 56 I N 3.978 124.662 120.570 0.190 0.000 2.439 56 I HA 0.330 4.500 4.170 -0.001 0.000 0.283 56 I C -0.912 175.143 176.117 -0.102 0.000 1.023 56 I CA -0.762 60.498 61.300 -0.067 0.000 1.100 56 I CB 1.103 38.952 38.000 -0.252 0.000 1.238 56 I HN 0.517 nan 8.210 nan 0.000 0.445 57 K N 3.470 123.761 120.400 -0.183 0.000 2.328 57 K HA 0.566 4.886 4.320 -0.001 0.000 0.246 57 K C -0.499 175.978 176.600 -0.204 0.000 0.955 57 K CA -0.720 55.392 56.287 -0.293 0.000 0.817 57 K CB 2.198 34.353 32.500 -0.575 0.000 1.208 57 K HN 0.346 nan 8.250 nan 0.000 0.432 58 S N 0.900 116.491 115.700 -0.182 0.000 2.488 58 S HA -0.006 4.463 4.470 -0.001 0.000 0.278 58 S C 1.066 175.606 174.600 -0.100 0.000 1.259 58 S CA -0.086 58.053 58.200 -0.101 0.000 1.061 58 S CB 0.204 63.373 63.200 -0.053 0.000 0.910 58 S HN 0.711 nan 8.310 nan 0.000 0.491 59 T N 2.094 116.603 114.554 -0.074 0.000 2.985 59 T HA -0.007 4.343 4.350 -0.001 0.000 0.266 59 T C 1.445 176.116 174.700 -0.048 0.000 1.076 59 T CA 0.946 63.005 62.100 -0.069 0.000 1.135 59 T CB -0.284 68.548 68.868 -0.060 0.000 0.890 59 T HN 0.629 nan 8.240 nan 0.000 0.480 60 E N 2.088 122.272 120.200 -0.025 0.000 2.107 60 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 60 E C 2.172 178.790 176.600 0.029 0.000 0.982 60 E CA 1.727 58.126 56.400 -0.002 0.000 0.809 60 E CB -0.339 29.365 29.700 0.006 0.000 0.756 60 E HN 0.749 nan 8.360 nan 0.000 0.459 61 T N -4.888 109.685 114.554 0.032 0.000 2.975 61 T HA 0.356 4.705 4.350 -0.001 0.000 0.257 61 T C 1.499 176.185 174.700 -0.023 0.000 1.003 61 T CA 0.489 62.599 62.100 0.018 0.000 0.932 61 T CB 0.580 69.463 68.868 0.025 0.000 1.087 61 T HN 0.281 nan 8.240 nan 0.000 0.512 62 G N 1.395 110.153 108.800 -0.070 0.000 2.179 62 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 62 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 62 G C -0.062 174.737 174.900 -0.169 0.000 0.977 62 G CA 0.228 45.254 45.100 -0.123 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.636 119.101 119.800 -0.104 0.000 2.394 63 Q HA 0.528 4.868 4.340 -0.001 0.000 0.248 63 Q C -0.547 175.366 176.000 -0.145 0.000 0.992 63 Q CA -0.177 55.600 55.803 -0.044 0.000 0.888 63 Q CB 0.601 29.336 28.738 -0.004 0.000 1.257 63 Q HN 0.416 nan 8.270 nan 0.000 0.462 64 Y N 0.802 121.039 120.300 -0.105 0.000 2.342 64 Y HA 0.255 4.805 4.550 -0.001 0.000 0.334 64 Y C -0.088 175.736 175.900 -0.126 0.000 1.067 64 Y CA -0.884 57.145 58.100 -0.118 0.000 1.128 64 Y CB 0.805 39.169 38.460 -0.161 0.000 1.200 64 Y HN 0.499 nan 8.280 nan 0.000 0.464 65 L N 3.416 124.675 121.223 0.061 0.000 2.453 65 L HA 0.563 4.902 4.340 -0.001 0.000 0.272 65 L C -0.222 176.718 176.870 0.117 0.000 1.182 65 L CA 0.340 55.177 54.840 -0.005 0.000 0.858 65 L CB -0.114 41.882 42.059 -0.106 0.000 1.120 65 L HN 0.742 nan 8.230 nan 0.000 0.474 66 A N 6.301 129.055 122.820 -0.110 0.000 2.572 66 A HA 0.695 5.014 4.320 -0.001 0.000 0.295 66 A C -1.158 176.429 177.584 0.006 0.000 1.072 66 A CA -0.674 51.268 52.037 -0.159 0.000 0.691 66 A CB 1.383 19.895 19.000 -0.813 0.000 1.291 66 A HN 0.772 nan 8.150 nan 0.000 0.404 67 M N 2.580 122.324 119.600 0.239 0.000 2.181 67 M HA 0.438 4.918 4.480 -0.001 0.000 0.323 67 M C -0.793 175.764 176.300 0.430 0.000 1.004 67 M CA -0.596 54.920 55.300 0.361 0.000 0.941 67 M CB 1.124 33.976 32.600 0.421 0.000 1.579 67 M HN 0.951 nan 8.290 nan 0.000 0.427 68 D N 2.134 122.798 120.400 0.439 0.000 2.414 68 D HA 0.059 4.699 4.640 -0.001 0.000 0.259 68 D C 0.710 177.179 176.300 0.281 0.000 1.269 68 D CA -0.227 53.976 54.000 0.339 0.000 1.028 68 D CB 0.332 41.216 40.800 0.141 0.000 1.093 68 D HN 0.596 nan 8.370 nan 0.000 0.545 69 T N -1.759 112.931 114.554 0.227 0.000 2.977 69 T HA -0.107 4.243 4.350 -0.001 0.000 0.271 69 T C 0.455 175.280 174.700 0.210 0.000 1.105 69 T CA 1.046 63.291 62.100 0.242 0.000 1.116 69 T CB -0.403 68.573 68.868 0.180 0.000 0.878 69 T HN 0.323 nan 8.240 nan 0.000 0.509 70 D N -0.286 120.175 120.400 0.102 0.000 2.402 70 D HA 0.284 4.924 4.640 -0.001 0.000 0.216 70 D C 1.342 177.501 176.300 -0.236 0.000 1.128 70 D CA 0.580 54.581 54.000 0.002 0.000 0.833 70 D CB 0.324 41.115 40.800 -0.015 0.000 0.971 70 D HN 0.509 nan 8.370 nan 0.000 0.503 71 G N 1.095 109.748 108.800 -0.245 0.000 2.143 71 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.249 71 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.249 71 G C 0.228 175.012 174.900 -0.193 0.000 0.981 71 G CA -0.139 44.656 45.100 -0.509 0.000 0.665 71 G HN 0.313 nan 8.290 nan 0.000 0.528 72 L N 0.434 121.636 121.223 -0.035 0.000 2.325 72 L HA 0.609 4.948 4.340 -0.001 0.000 0.279 72 L C 1.056 178.022 176.870 0.160 0.000 1.054 72 L CA -1.019 53.838 54.840 0.028 0.000 0.804 72 L CB 1.267 43.342 42.059 0.025 0.000 1.200 72 L HN 0.001 nan 8.230 nan 0.000 0.436 73 L N 3.215 124.518 121.223 0.133 0.000 2.371 73 L HA 0.378 4.718 4.340 -0.001 0.000 0.272 73 L C -0.614 176.394 176.870 0.229 0.000 1.124 73 L CA -0.345 54.592 54.840 0.163 0.000 0.816 73 L CB 0.682 42.781 42.059 0.067 0.000 1.129 73 L HN 0.518 nan 8.230 nan 0.000 0.448 74 Y N 0.084 120.425 120.300 0.068 0.000 2.625 74 Y HA 0.733 5.282 4.550 -0.001 0.000 0.338 74 Y C -0.219 175.718 175.900 0.062 0.000 1.123 74 Y CA -1.502 56.627 58.100 0.048 0.000 1.046 74 Y CB 1.199 39.684 38.460 0.043 0.000 1.299 74 Y HN 0.461 nan 8.280 nan 0.000 0.464 75 G N 1.208 110.058 108.800 0.083 0.000 2.327 75 G HA2 0.433 4.392 3.960 -0.001 0.000 0.302 75 G HA3 0.433 4.392 3.960 -0.001 0.000 0.302 75 G C -1.002 173.961 174.900 0.105 0.000 1.113 75 G CA -0.491 44.612 45.100 0.005 0.000 0.921 75 G HN 0.689 nan 8.290 nan 0.000 0.425 76 S N 1.351 117.049 115.700 -0.004 0.000 2.541 76 S HA 0.238 4.707 4.470 -0.001 0.000 0.283 76 S C 1.149 175.844 174.600 0.157 0.000 1.196 76 S CA -0.694 57.591 58.200 0.141 0.000 1.062 76 S CB 1.366 64.589 63.200 0.037 0.000 1.009 76 S HN 0.564 nan 8.310 nan 0.000 0.502 77 Q N 1.688 121.569 119.800 0.135 0.000 2.245 77 Q HA 0.046 4.386 4.340 -0.001 0.000 0.201 77 Q C 0.774 176.841 176.000 0.111 0.000 0.955 77 Q CA 0.803 56.675 55.803 0.116 0.000 0.870 77 Q CB -0.113 28.669 28.738 0.073 0.000 0.945 77 Q HN 0.869 nan 8.270 nan 0.000 0.461 78 T N -1.286 113.273 114.554 0.008 0.000 2.907 78 T HA 0.510 4.859 4.350 -0.001 0.000 0.292 78 T C -2.870 171.544 174.700 -0.476 0.000 1.043 78 T CA -2.238 59.771 62.100 -0.151 0.000 1.003 78 T CB 2.700 71.516 68.868 -0.088 0.000 1.084 78 T HN -0.187 nan 8.240 nan 0.000 0.483 79 P HA 0.288 nan 4.420 nan 0.000 0.276 79 P C -1.089 175.988 177.300 -0.371 0.000 1.235 79 P CA -0.182 62.316 63.100 -1.002 0.000 0.772 79 P CB 0.544 31.546 31.700 -1.163 0.000 0.871 80 N N 0.801 119.371 118.700 -0.216 0.000 3.157 80 N HA 0.126 4.866 4.740 -0.001 0.000 0.291 80 N C 0.777 176.274 175.510 -0.021 0.000 1.515 80 N CA -0.880 52.125 53.050 -0.074 0.000 0.807 80 N CB 0.248 38.715 38.487 -0.033 0.000 1.672 80 N HN 0.313 nan 8.380 nan 0.000 0.592 81 E N -0.883 119.302 120.200 -0.024 0.000 2.265 81 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 81 E C 0.334 176.885 176.600 -0.082 0.000 0.996 81 E CA 1.173 57.541 56.400 -0.053 0.000 0.832 81 E CB -0.360 29.299 29.700 -0.069 0.000 0.756 81 E HN 0.698 nan 8.360 nan 0.000 0.491 82 E N -0.097 120.084 120.200 -0.032 0.000 2.502 82 E HA -0.003 4.347 4.350 -0.001 0.000 0.194 82 E C 0.981 177.500 176.600 -0.135 0.000 1.062 82 E CA 0.309 56.693 56.400 -0.027 0.000 0.867 82 E CB 0.138 29.928 29.700 0.151 0.000 0.888 82 E HN 0.364 nan 8.360 nan 0.000 0.510 83 C N 0.556 119.803 119.300 -0.089 0.000 2.799 83 C HA 0.244 4.704 4.460 -0.001 0.000 0.267 83 C C 0.891 175.896 174.990 0.024 0.000 1.257 83 C CA -0.494 58.544 59.018 0.034 0.000 1.702 83 C CB -0.612 27.203 27.740 0.125 0.000 1.934 83 C HN 0.243 nan 8.230 nan 0.000 0.594 84 L N 1.039 122.119 121.223 -0.239 0.000 2.292 84 L HA 0.481 4.821 4.340 -0.001 0.000 0.284 84 L C -0.704 175.837 176.870 -0.549 0.000 1.065 84 L CA 0.123 54.794 54.840 -0.283 0.000 0.806 84 L CB 0.637 42.547 42.059 -0.249 0.000 1.175 84 L HN 0.129 nan 8.230 nan 0.000 0.431 85 F N 2.795 122.760 119.950 0.024 0.000 2.563 85 F HA 0.475 5.002 4.527 -0.000 0.000 0.316 85 F C -0.190 175.659 175.800 0.082 0.000 1.076 85 F CA -0.713 57.339 58.000 0.088 0.000 0.921 85 F CB 1.728 40.838 39.000 0.184 0.000 1.209 85 F HN 0.150 nan 8.300 nan 0.000 0.462 86 L N 2.473 123.837 121.223 0.235 0.000 2.261 86 L HA 0.319 4.658 4.340 -0.001 0.000 0.289 86 L C 0.008 176.945 176.870 0.111 0.000 1.059 86 L CA -0.254 54.670 54.840 0.140 0.000 0.816 86 L CB 0.851 42.963 42.059 0.089 0.000 1.191 86 L HN 0.640 nan 8.230 nan 0.000 0.431 87 E N 5.263 125.501 120.200 0.064 0.000 2.130 87 E HA 0.324 4.674 4.350 -0.001 0.000 0.284 87 E C -0.815 175.706 176.600 -0.132 0.000 1.018 87 E CA -0.668 55.642 56.400 -0.149 0.000 0.817 87 E CB 0.712 30.428 29.700 0.028 0.000 1.078 87 E HN 0.438 nan 8.360 nan 0.000 0.396 88 R N 3.139 123.540 120.500 -0.165 0.000 2.808 88 R HA 0.382 4.721 4.340 -0.001 0.000 0.272 88 R C -0.811 175.473 176.300 -0.027 0.000 0.995 88 R CA -1.129 54.937 56.100 -0.057 0.000 0.917 88 R CB 1.077 31.413 30.300 0.059 0.000 1.217 88 R HN 0.541 nan 8.270 nan 0.000 0.471 89 L N 1.149 122.375 121.223 0.005 0.000 2.417 89 L HA 0.343 4.683 4.340 -0.001 0.000 0.268 89 L C -0.296 176.646 176.870 0.120 0.000 1.158 89 L CA 0.347 55.214 54.840 0.046 0.000 0.819 89 L CB 0.634 42.708 42.059 0.025 0.000 1.112 89 L HN 0.581 nan 8.230 nan 0.000 0.458 90 E N 2.037 122.340 120.200 0.171 0.000 2.331 90 E HA 0.314 4.663 4.350 -0.001 0.000 0.275 90 E C -0.822 175.934 176.600 0.261 0.000 0.895 90 E CA -0.297 56.234 56.400 0.219 0.000 0.753 90 E CB 1.185 31.027 29.700 0.237 0.000 1.216 90 E HN 0.595 nan 8.360 nan 0.000 0.434 91 E N 2.564 122.889 120.200 0.207 0.000 2.539 91 E HA -0.336 4.014 4.350 -0.001 0.000 0.253 91 E C -0.683 176.026 176.600 0.182 0.000 1.145 91 E CA 0.806 57.330 56.400 0.205 0.000 0.738 91 E CB -1.574 28.304 29.700 0.296 0.000 1.308 91 E HN 0.782 nan 8.360 nan 0.000 0.409 92 N N -2.002 116.780 118.700 0.137 0.000 2.714 92 N HA -0.278 4.461 4.740 -0.001 0.000 0.250 92 N C 0.294 175.886 175.510 0.137 0.000 1.117 92 N CA 1.629 54.740 53.050 0.101 0.000 0.719 92 N CB -0.837 37.691 38.487 0.067 0.000 1.081 92 N HN 0.670 nan 8.380 nan 0.000 0.557 93 H N -2.991 116.071 119.070 -0.013 0.000 1.943 93 H HA 0.214 4.770 4.556 -0.001 0.000 0.139 93 H C -0.540 174.688 175.328 -0.167 0.000 0.981 93 H CA 0.143 56.098 56.048 -0.155 0.000 0.749 93 H CB 0.213 29.773 29.762 -0.338 0.000 0.643 93 H HN 0.154 nan 8.280 nan 0.000 0.334 94 Y N 1.198 121.497 120.300 -0.001 0.000 2.326 94 Y HA 0.399 4.949 4.550 -0.001 0.000 0.324 94 Y C 0.199 176.102 175.900 0.004 0.000 1.291 94 Y CA -0.645 57.431 58.100 -0.040 0.000 1.348 94 Y CB 0.548 39.039 38.460 0.051 0.000 1.294 94 Y HN 0.192 nan 8.280 nan 0.000 0.525 95 N N 0.108 118.947 118.700 0.232 0.000 2.443 95 N HA 0.431 5.170 4.740 -0.001 0.000 0.295 95 N C -0.808 174.765 175.510 0.106 0.000 1.076 95 N CA -0.599 52.502 53.050 0.085 0.000 0.919 95 N CB 1.441 39.989 38.487 0.102 0.000 1.176 95 N HN 0.644 nan 8.380 nan 0.000 0.487 96 T N -1.616 112.875 114.554 -0.104 0.000 2.916 96 T HA 0.619 4.968 4.350 -0.001 0.000 0.292 96 T C -1.187 173.304 174.700 -0.348 0.000 1.055 96 T CA -0.642 61.483 62.100 0.042 0.000 1.009 96 T CB 0.889 69.907 68.868 0.251 0.000 1.118 96 T HN 0.294 nan 8.240 nan 0.000 0.497 97 Y N 0.644 121.107 120.300 0.271 0.000 2.349 97 Y HA 0.552 5.101 4.550 -0.001 0.000 0.324 97 Y C -0.169 175.884 175.900 0.254 0.000 1.005 97 Y CA -1.084 57.116 58.100 0.166 0.000 1.240 97 Y CB 1.235 39.615 38.460 -0.133 0.000 1.117 97 Y HN 0.572 nan 8.280 nan 0.000 0.463 98 I N 2.209 122.932 120.570 0.255 0.000 2.359 98 I HA 0.201 4.371 4.170 -0.001 0.000 0.294 98 I C 0.441 176.703 176.117 0.242 0.000 0.987 98 I CA -0.751 60.572 61.300 0.038 0.000 1.225 98 I CB 1.624 39.467 38.000 -0.263 0.000 1.366 98 I HN 0.516 nan 8.210 nan 0.000 0.466 99 S N 5.873 121.715 115.700 0.238 0.000 2.546 99 S HA -0.043 4.427 4.470 -0.001 0.000 0.290 99 S C 1.226 175.766 174.600 -0.100 0.000 1.262 99 S CA -0.002 58.223 58.200 0.042 0.000 1.083 99 S CB 0.315 63.663 63.200 0.246 0.000 0.859 99 S HN 0.753 nan 8.310 nan 0.000 0.495 100 K N 4.140 124.406 120.400 -0.223 0.000 2.026 100 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 100 K C 2.018 178.485 176.600 -0.221 0.000 1.048 100 K CA 1.584 57.764 56.287 -0.179 0.000 0.929 100 K CB -0.270 32.123 32.500 -0.179 0.000 0.713 100 K HN 0.566 nan 8.250 nan 0.000 0.439 101 K N 0.439 120.665 120.400 -0.290 0.000 2.103 101 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 101 K C 0.795 176.997 176.600 -0.664 0.000 1.048 101 K CA 1.647 57.669 56.287 -0.441 0.000 0.930 101 K CB -0.068 32.153 32.500 -0.464 0.000 0.716 101 K HN 0.384 nan 8.250 nan 0.000 0.444 102 H N -1.134 117.787 119.070 -0.248 0.000 2.472 102 H HA 0.363 4.919 4.556 -0.001 0.000 0.287 102 H C 0.933 176.037 175.328 -0.373 0.000 1.112 102 H CA 0.409 56.185 56.048 -0.453 0.000 1.021 102 H CB 0.579 29.889 29.762 -0.754 0.000 1.635 102 H HN 0.257 nan 8.280 nan 0.000 0.559 103 A N 1.025 123.728 122.820 -0.194 0.000 1.908 103 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 103 A C 2.242 179.747 177.584 -0.132 0.000 1.181 103 A CA 1.841 53.791 52.037 -0.145 0.000 0.627 103 A CB -0.233 18.703 19.000 -0.107 0.000 0.818 103 A HN 0.471 nan 8.150 nan 0.000 0.445 104 E N -0.012 120.101 120.200 -0.144 0.000 2.267 104 E HA -0.173 4.177 4.350 -0.001 0.000 0.197 104 E C 1.360 177.904 176.600 -0.093 0.000 0.998 104 E CA 1.331 57.672 56.400 -0.099 0.000 0.830 104 E CB -0.075 29.564 29.700 -0.101 0.000 0.751 104 E HN 0.625 nan 8.360 nan 0.000 0.491 105 K N 0.166 120.451 120.400 -0.192 0.000 2.387 105 K HA 0.138 4.458 4.320 -0.001 0.000 0.198 105 K C -0.300 176.326 176.600 0.044 0.000 1.022 105 K CA 0.165 56.368 56.287 -0.140 0.000 1.128 105 K CB 0.040 32.277 32.500 -0.438 0.000 0.853 105 K HN 0.171 nan 8.250 nan 0.000 0.523 106 N N 0.907 119.595 118.700 -0.019 0.000 2.714 106 N HA -0.160 4.580 4.740 -0.001 0.000 0.253 106 N C -1.371 174.205 175.510 0.110 0.000 1.024 106 N CA 0.053 53.070 53.050 -0.054 0.000 0.726 106 N CB -0.458 38.124 38.487 0.158 0.000 0.908 106 N HN 0.212 nan 8.380 nan 0.000 0.542 107 W N 0.984 122.192 121.300 -0.154 0.000 2.331 107 W HA 0.480 5.140 4.660 -0.001 0.000 0.306 107 W C 0.220 176.689 176.519 -0.083 0.000 1.162 107 W CA -0.314 57.024 57.345 -0.012 0.000 1.232 107 W CB -0.128 29.356 29.460 0.039 0.000 1.235 107 W HN 0.001 nan 8.180 nan 0.000 0.479 108 F N 1.193 121.278 119.950 0.225 0.000 2.541 108 F HA 0.510 5.037 4.527 -0.000 0.000 0.331 108 F C 0.325 176.224 175.800 0.164 0.000 1.057 108 F CA -1.422 56.683 58.000 0.176 0.000 0.975 108 F CB 0.616 39.653 39.000 0.061 0.000 1.246 108 F HN -0.279 nan 8.300 nan 0.000 0.484 109 V N 1.445 121.593 119.914 0.390 0.000 2.555 109 V HA 0.617 4.737 4.120 -0.001 0.000 0.286 109 V C 0.326 176.618 176.094 0.329 0.000 1.044 109 V CA 0.030 62.444 62.300 0.190 0.000 1.026 109 V CB 0.496 32.249 31.823 -0.117 0.000 0.981 109 V HN 0.875 nan 8.190 nan 0.000 0.480 110 G N 4.549 113.489 108.800 0.234 0.000 2.742 110 G HA2 0.635 4.595 3.960 -0.001 0.000 0.296 110 G HA3 0.635 4.595 3.960 -0.001 0.000 0.296 110 G C -1.675 173.275 174.900 0.083 0.000 1.436 110 G CA -0.718 44.494 45.100 0.185 0.000 0.928 110 G HN 0.568 nan 8.290 nan 0.000 0.520 111 L N 1.382 122.602 121.223 -0.005 0.000 2.322 111 L HA 0.496 4.836 4.340 -0.001 0.000 0.281 111 L C 0.469 177.248 176.870 -0.151 0.000 1.014 111 L CA -0.918 53.873 54.840 -0.081 0.000 0.815 111 L CB 2.186 44.191 42.059 -0.090 0.000 1.247 111 L HN 0.413 nan 8.230 nan 0.000 0.421 112 K N 1.522 121.834 120.400 -0.146 0.000 2.118 112 K HA 0.204 4.524 4.320 -0.001 0.000 0.240 112 K C 0.727 177.256 176.600 -0.119 0.000 1.035 112 K CA -0.494 55.715 56.287 -0.131 0.000 0.899 112 K CB 0.905 33.340 32.500 -0.109 0.000 1.085 112 K HN 0.410 nan 8.250 nan 0.000 0.498 113 K N 0.912 121.270 120.400 -0.070 0.000 2.280 113 K HA -0.150 4.170 4.320 -0.001 0.000 0.202 113 K C 1.134 177.783 176.600 0.080 0.000 1.047 113 K CA 1.500 57.787 56.287 -0.000 0.000 0.942 113 K CB -0.151 32.338 32.500 -0.019 0.000 0.739 113 K HN 0.493 nan 8.250 nan 0.000 0.457 114 N N -0.453 118.236 118.700 -0.019 0.000 2.322 114 N HA 0.021 4.761 4.740 -0.001 0.000 0.194 114 N C 0.885 176.286 175.510 -0.181 0.000 1.126 114 N CA 0.771 53.810 53.050 -0.017 0.000 0.845 114 N CB 0.646 39.115 38.487 -0.029 0.000 0.976 114 N HN 0.192 nan 8.380 nan 0.000 0.475 115 G N -0.505 107.977 108.800 -0.530 0.000 2.176 115 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.253 115 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.253 115 G C 0.061 174.734 174.900 -0.379 0.000 0.979 115 G CA 0.441 44.993 45.100 -0.913 0.000 0.641 115 G HN 0.874 nan 8.290 nan 0.000 0.530 116 S N -0.441 115.124 115.700 -0.225 0.000 2.610 116 S HA 0.732 5.201 4.470 -0.001 0.000 0.273 116 S C 0.475 175.008 174.600 -0.113 0.000 1.274 116 S CA -0.291 57.830 58.200 -0.132 0.000 1.023 116 S CB 2.471 65.617 63.200 -0.090 0.000 0.962 116 S HN 0.990 nan 8.310 nan 0.000 0.523 117 V N 2.323 122.193 119.914 -0.073 0.000 2.740 117 V HA 0.197 4.317 4.120 -0.001 0.000 0.303 117 V C 0.685 176.744 176.094 -0.059 0.000 1.054 117 V CA -0.082 62.189 62.300 -0.048 0.000 1.106 117 V CB 0.727 32.537 31.823 -0.023 0.000 0.957 117 V HN 0.919 nan 8.190 nan 0.000 0.486 118 K N 4.322 124.688 120.400 -0.057 0.000 2.211 118 K HA 0.350 4.670 4.320 -0.001 0.000 0.275 118 K C 0.216 176.761 176.600 -0.091 0.000 1.024 118 K CA -0.637 55.602 56.287 -0.080 0.000 0.887 118 K CB 0.650 33.096 32.500 -0.091 0.000 1.084 118 K HN 0.625 nan 8.250 nan 0.000 0.463 119 R N 2.519 122.941 120.500 -0.129 0.000 2.623 119 R HA -0.019 4.321 4.340 -0.001 0.000 0.271 119 R C 1.253 177.360 176.300 -0.322 0.000 1.043 119 R CA 0.750 56.726 56.100 -0.207 0.000 1.083 119 R CB 0.495 30.666 30.300 -0.215 0.000 0.974 119 R HN 0.976 nan 8.270 nan 0.000 0.436 120 G N 4.847 113.338 108.800 -0.515 0.000 2.681 120 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.220 120 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.220 120 G C -0.956 173.385 174.900 -0.933 0.000 1.210 120 G CA 0.606 45.228 45.100 -0.796 0.000 0.783 120 G HN 0.631 nan 8.290 nan 0.000 0.609 121 P HA -0.051 nan 4.420 nan 0.000 0.225 121 P C 1.421 178.656 177.300 -0.108 0.000 1.148 121 P CA 0.766 63.628 63.100 -0.396 0.000 0.779 121 P CB 0.042 31.614 31.700 -0.212 0.000 0.780 122 R N -0.288 120.117 120.500 -0.159 0.000 2.276 122 R HA 0.085 4.424 4.340 -0.001 0.000 0.196 122 R C 1.310 177.552 176.300 -0.097 0.000 0.961 122 R CA 0.546 56.604 56.100 -0.070 0.000 1.024 122 R CB -1.452 28.790 30.300 -0.097 0.000 0.940 122 R HN 0.324 nan 8.270 nan 0.000 0.480 123 T N 0.180 114.682 114.554 -0.086 0.000 2.899 123 T HA 0.416 4.766 4.350 -0.001 0.000 0.284 123 T C 0.178 174.854 174.700 -0.039 0.000 1.004 123 T CA -0.524 61.493 62.100 -0.138 0.000 1.043 123 T CB 1.308 70.223 68.868 0.079 0.000 1.013 123 T HN 0.465 nan 8.240 nan 0.000 0.518 124 H N -1.256 117.822 119.070 0.014 0.000 2.969 124 H HA 0.194 4.749 4.556 -0.001 0.000 0.304 124 H C -1.670 173.554 175.328 -0.174 0.000 1.400 124 H CA -1.026 55.077 56.048 0.092 0.000 1.182 124 H CB -0.135 29.717 29.762 0.151 0.000 1.865 124 H HN 0.550 nan 8.280 nan 0.000 0.512 125 Y N 0.509 120.931 120.300 0.202 0.000 2.702 125 Y HA 0.259 4.808 4.550 -0.001 0.000 0.336 125 Y C 1.799 177.761 175.900 0.102 0.000 1.235 125 Y CA 2.813 60.941 58.100 0.046 0.000 1.492 125 Y CB 0.384 38.955 38.460 0.185 0.000 1.308 125 Y HN 1.056 nan 8.280 nan 0.000 0.589 126 G N 1.371 110.279 108.800 0.180 0.000 2.259 126 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 126 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 126 G C 0.063 174.972 174.900 0.016 0.000 1.001 126 G CA -0.297 44.873 45.100 0.116 0.000 0.627 126 G HN 0.539 nan 8.290 nan 0.000 0.501 127 Q N 0.380 120.129 119.800 -0.084 0.000 2.299 127 Q HA 0.525 4.865 4.340 -0.001 0.000 0.246 127 Q C 0.961 176.819 176.000 -0.237 0.000 0.935 127 Q CA -0.246 55.450 55.803 -0.179 0.000 0.887 127 Q CB 1.067 29.608 28.738 -0.328 0.000 1.223 127 Q HN 0.310 nan 8.270 nan 0.000 0.439 128 K N 0.896 121.162 120.400 -0.223 0.000 2.296 128 K HA -0.055 4.265 4.320 -0.001 0.000 0.200 128 K C 1.741 178.128 176.600 -0.355 0.000 1.048 128 K CA 0.790 56.902 56.287 -0.292 0.000 0.966 128 K CB 0.034 32.391 32.500 -0.238 0.000 0.754 128 K HN 0.657 nan 8.250 nan 0.000 0.466 129 A N 2.102 124.737 122.820 -0.307 0.000 2.024 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 129 A C 2.048 179.424 177.584 -0.348 0.000 1.164 129 A CA 1.338 53.191 52.037 -0.306 0.000 0.643 129 A CB -0.719 18.143 19.000 -0.230 0.000 0.806 129 A HN 0.492 nan 8.150 nan 0.000 0.451 130 I N -3.212 117.148 120.570 -0.349 0.000 3.793 130 I HA 0.288 4.457 4.170 -0.001 0.000 0.315 130 I C -0.192 175.809 176.117 -0.193 0.000 1.275 130 I CA -0.137 61.020 61.300 -0.238 0.000 1.214 130 I CB -0.094 37.589 38.000 -0.529 0.000 1.018 130 I HN 0.001 nan 8.210 nan 0.000 0.439 131 L N 2.027 122.979 121.223 -0.452 0.000 2.265 131 L HA 0.459 4.799 4.340 -0.001 0.000 0.288 131 L C -0.965 175.592 176.870 -0.522 0.000 1.058 131 L CA -0.185 54.392 54.840 -0.438 0.000 0.809 131 L CB 0.657 42.210 42.059 -0.843 0.000 1.179 131 L HN 0.019 nan 8.230 nan 0.000 0.429 132 F N 3.385 123.394 119.950 0.099 0.000 2.561 132 F HA 0.610 5.136 4.527 -0.001 0.000 0.321 132 F C -0.171 175.808 175.800 0.298 0.000 1.065 132 F CA -0.623 57.490 58.000 0.188 0.000 0.934 132 F CB 1.966 41.110 39.000 0.240 0.000 1.215 132 F HN 0.183 nan 8.300 nan 0.000 0.471 133 L N 4.519 126.030 121.223 0.481 0.000 2.349 133 L HA 0.475 4.815 4.340 -0.001 0.000 0.278 133 L C -2.502 174.565 176.870 0.328 0.000 0.996 133 L CA -2.051 52.990 54.840 0.335 0.000 0.825 133 L CB 2.313 44.556 42.059 0.306 0.000 1.243 133 L HN 0.280 nan 8.230 nan 0.000 0.412 134 P HA 0.290 nan 4.420 nan 0.000 0.280 134 P C -1.155 176.244 177.300 0.165 0.000 1.244 134 P CA -0.130 63.096 63.100 0.211 0.000 0.784 134 P CB 1.254 33.058 31.700 0.175 0.000 0.913 135 L N 4.412 125.739 121.223 0.173 0.000 2.354 135 L HA 0.539 4.878 4.340 -0.001 0.000 0.264 135 L C -2.209 174.708 176.870 0.078 0.000 1.008 135 L CA -2.787 52.127 54.840 0.123 0.000 0.819 135 L CB 2.582 44.738 42.059 0.161 0.000 1.339 135 L HN 0.180 nan 8.230 nan 0.000 0.420 136 P HA 0.130 nan 4.420 nan 0.000 0.272 136 P C -0.480 176.816 177.300 -0.007 0.000 1.230 136 P CA -0.234 62.876 63.100 0.017 0.000 0.788 136 P CB 1.212 32.917 31.700 0.009 0.000 0.949 137 V N 0.000 119.901 119.914 -0.022 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 137 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556