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 3i4s_1_B DATA FIRST_RESID 37 DATA SEQUENCE PAWSLHSRLK EDTIDIGDLP LSKVLVIKDA NYPWLLLVPR RPDAVEIIDL DATA SEQUENCE DEVQQAQLMT EISRVSRALK EITKCDKLNI AALGNLVPQL HVHIIARRTG DATA SEQUENCE DAAWPRPVWG VMQPLAHDAT EVQNFISALR RKIW 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.345 177.300 0.075 0.000 1.155 37 P CA 0.000 63.132 63.100 0.053 0.000 0.800 37 P CB 0.000 31.735 31.700 0.058 0.000 0.726 38 A N 0.988 123.853 122.820 0.076 0.000 2.312 38 A HA 0.730 5.051 4.320 0.000 0.000 0.328 38 A C -1.316 176.359 177.584 0.151 0.000 1.158 38 A CA -0.575 51.523 52.037 0.102 0.000 0.821 38 A CB 1.151 20.186 19.000 0.058 0.000 1.170 38 A HN 0.590 nan 8.150 nan 0.000 0.490 39 W N 2.073 123.379 121.300 0.010 0.000 2.551 39 W HA 0.601 5.261 4.660 0.000 0.000 0.330 39 W C -0.011 176.514 176.519 0.010 0.000 1.063 39 W CA 0.193 57.546 57.345 0.014 0.000 1.222 39 W CB 1.760 31.232 29.460 0.019 0.000 1.349 39 W HN 0.940 nan 8.180 nan 0.000 0.536 40 S N 5.221 120.317 115.700 -1.008 0.000 2.556 40 S HA 0.565 5.035 4.470 0.000 0.000 0.271 40 S C -1.528 172.118 174.600 -1.589 0.000 1.135 40 S CA -1.047 56.481 58.200 -1.120 0.000 0.858 40 S CB 1.501 64.414 63.200 -0.479 0.000 1.114 40 S HN 0.672 nan 8.310 nan 0.000 0.468 41 L N 3.770 124.256 121.223 -1.228 0.000 2.410 41 L HA 0.303 4.643 4.340 0.000 0.000 0.273 41 L C 0.641 177.320 176.870 -0.318 0.000 1.152 41 L CA 0.319 54.776 54.840 -0.639 0.000 0.855 41 L CB 0.012 41.940 42.059 -0.217 0.000 1.129 41 L HN 0.961 nan 8.230 nan 0.000 0.463 42 H N 2.971 121.891 119.070 -0.250 0.000 3.001 42 H HA -0.025 4.532 4.556 0.000 0.000 0.334 42 H C 0.901 176.151 175.328 -0.129 0.000 1.034 42 H CA 0.969 56.921 56.048 -0.161 0.000 1.420 42 H CB 1.080 30.779 29.762 -0.104 0.000 1.405 42 H HN 0.874 nan 8.280 nan 0.000 0.593 43 S N 5.064 120.616 115.700 -0.247 0.000 2.399 43 S HA -0.111 4.359 4.470 0.000 0.000 0.231 43 S C 2.160 176.782 174.600 0.037 0.000 1.022 43 S CA 0.611 58.744 58.200 -0.111 0.000 0.983 43 S CB 0.165 63.261 63.200 -0.172 0.000 0.803 43 S HN 0.588 nan 8.310 nan 0.000 0.480 44 R N 1.032 121.676 120.500 0.240 0.000 2.075 44 R HA 0.104 4.445 4.340 0.000 0.000 0.232 44 R C 2.175 178.504 176.300 0.049 0.000 1.126 44 R CA 0.827 57.019 56.100 0.154 0.000 0.963 44 R CB -0.958 29.441 30.300 0.165 0.000 0.858 44 R HN 0.427 nan 8.270 nan 0.000 0.435 45 L N 0.556 121.801 121.223 0.036 0.000 2.093 45 L HA -0.104 4.236 4.340 0.000 0.000 0.208 45 L C 2.688 179.545 176.870 -0.022 0.000 1.085 45 L CA 1.155 55.958 54.840 -0.063 0.000 0.755 45 L CB -0.473 41.520 42.059 -0.111 0.000 0.904 45 L HN 0.148 nan 8.230 nan 0.000 0.435 46 K N 0.723 121.122 120.400 -0.002 0.000 2.057 46 K HA -0.256 4.064 4.320 0.000 0.000 0.207 46 K C 2.019 178.615 176.600 -0.007 0.000 1.049 46 K CA 1.705 57.987 56.287 -0.008 0.000 0.931 46 K CB -0.000 32.483 32.500 -0.028 0.000 0.714 46 K HN 0.270 nan 8.250 nan 0.000 0.440 47 E N 0.115 120.311 120.200 -0.006 0.000 2.153 47 E HA -0.178 4.173 4.350 0.000 0.000 0.194 47 E C 0.498 177.093 176.600 -0.008 0.000 0.988 47 E CA 1.405 57.802 56.400 -0.005 0.000 0.811 47 E CB 0.184 29.884 29.700 0.001 0.000 0.746 47 E HN 0.280 nan 8.360 nan 0.000 0.466 48 D N 0.008 120.396 120.400 -0.020 0.000 2.363 48 D HA 0.039 4.679 4.640 0.000 0.000 0.214 48 D C -0.048 176.223 176.300 -0.049 0.000 1.093 48 D CA 0.402 54.378 54.000 -0.041 0.000 0.837 48 D CB 0.818 41.580 40.800 -0.062 0.000 0.948 48 D HN 0.178 nan 8.370 nan 0.000 0.507 49 T N -2.512 112.031 114.554 -0.019 0.000 2.865 49 T HA 0.694 5.044 4.350 0.000 0.000 0.294 49 T C -0.321 174.394 174.700 0.026 0.000 1.119 49 T CA -0.827 61.273 62.100 0.001 0.000 1.007 49 T CB 1.937 70.807 68.868 0.003 0.000 1.225 49 T HN -0.150 nan 8.240 nan 0.000 0.515 50 I N 1.601 122.194 120.570 0.039 0.000 2.406 50 I HA 0.323 4.494 4.170 0.000 0.000 0.290 50 I C -0.553 175.587 176.117 0.038 0.000 0.999 50 I CA -0.815 60.504 61.300 0.032 0.000 1.124 50 I CB 1.727 39.741 38.000 0.022 0.000 1.289 50 I HN 0.702 nan 8.210 nan 0.000 0.441 51 D N 6.857 127.276 120.400 0.033 0.000 2.343 51 D HA 0.181 4.821 4.640 0.000 0.000 0.255 51 D C 0.613 176.924 176.300 0.019 0.000 1.187 51 D CA 0.028 54.053 54.000 0.041 0.000 0.875 51 D CB 1.133 41.957 40.800 0.040 0.000 1.136 51 D HN 0.577 nan 8.370 nan 0.000 0.469 52 I N 1.085 121.675 120.570 0.034 0.000 4.181 52 I HA 0.522 4.693 4.170 0.000 0.000 0.331 52 I C 0.761 176.833 176.117 -0.076 0.000 1.312 52 I CA -0.204 61.097 61.300 0.002 0.000 1.146 52 I CB 0.619 38.641 38.000 0.036 0.000 1.074 52 I HN 0.412 nan 8.210 nan 0.000 0.402 53 G N 0.438 109.222 108.800 -0.027 0.000 2.343 53 G HA2 0.160 4.120 3.960 0.000 0.000 0.289 53 G HA3 0.160 4.120 3.960 0.000 0.000 0.289 53 G C -2.364 172.585 174.900 0.081 0.000 1.295 53 G CA -0.648 44.336 45.100 -0.194 0.000 0.869 53 G HN 0.085 nan 8.290 nan 0.000 0.522 54 D N 0.122 120.574 120.400 0.088 0.000 2.787 54 D HA 0.570 5.210 4.640 0.000 0.000 0.246 54 D C -0.177 176.375 176.300 0.420 0.000 1.150 54 D CA -0.251 53.872 54.000 0.206 0.000 0.864 54 D CB 2.629 43.460 40.800 0.052 0.000 1.481 54 D HN 0.288 nan 8.370 nan 0.000 0.509 55 L N 1.932 123.331 121.223 0.294 0.000 2.416 55 L HA 0.296 4.636 4.340 0.000 0.000 0.263 55 L C -1.297 175.620 176.870 0.079 0.000 1.065 55 L CA -1.833 53.123 54.840 0.193 0.000 0.798 55 L CB 0.938 43.012 42.059 0.026 0.000 1.267 55 L HN 0.123 nan 8.230 nan 0.000 0.467 56 P HA -0.204 nan 4.420 nan 0.000 0.217 56 P C 1.071 178.349 177.300 -0.037 0.000 1.151 56 P CA 1.254 64.356 63.100 0.005 0.000 0.849 56 P CB 0.282 31.981 31.700 -0.003 0.000 0.787 57 L N -2.860 118.330 121.223 -0.055 0.000 2.433 57 L HA 0.280 4.620 4.340 0.000 0.000 0.200 57 L C 0.375 177.152 176.870 -0.155 0.000 1.059 57 L CA 1.023 55.804 54.840 -0.099 0.000 0.835 57 L CB -0.198 41.815 42.059 -0.076 0.000 1.076 57 L HN -0.311 nan 8.230 nan 0.000 0.481 58 S N 0.727 116.365 115.700 -0.104 0.000 2.489 58 S HA 0.337 4.807 4.470 0.000 0.000 0.291 58 S C -0.477 174.080 174.600 -0.072 0.000 1.151 58 S CA -0.547 57.587 58.200 -0.111 0.000 1.082 58 S CB 1.432 64.605 63.200 -0.044 0.000 1.019 58 S HN 0.163 nan 8.310 nan 0.000 0.492 59 K N 2.175 122.500 120.400 -0.125 0.000 2.401 59 K HA 0.276 4.597 4.320 0.000 0.000 0.278 59 K C -1.025 175.629 176.600 0.090 0.000 1.018 59 K CA -0.191 56.100 56.287 0.007 0.000 0.981 59 K CB 0.314 32.851 32.500 0.063 0.000 0.933 59 K HN 0.374 nan 8.250 nan 0.000 0.477 60 V N 6.581 126.586 119.914 0.152 0.000 2.370 60 V HA 0.389 4.510 4.120 0.000 0.000 0.283 60 V C -0.255 175.930 176.094 0.152 0.000 1.023 60 V CA -0.760 61.642 62.300 0.170 0.000 0.857 60 V CB 0.926 32.910 31.823 0.269 0.000 0.985 60 V HN 0.661 nan 8.190 nan 0.000 0.443 61 L N 4.797 126.098 121.223 0.131 0.000 2.370 61 L HA 0.680 5.020 4.340 0.000 0.000 0.266 61 L C -0.770 176.173 176.870 0.121 0.000 1.002 61 L CA -0.986 53.920 54.840 0.110 0.000 0.818 61 L CB 2.494 44.608 42.059 0.092 0.000 1.325 61 L HN 0.303 nan 8.230 nan 0.000 0.418 62 V N 3.559 123.538 119.914 0.108 0.000 2.394 62 V HA 0.323 4.444 4.120 0.000 0.000 0.282 62 V C 0.416 176.578 176.094 0.113 0.000 1.031 62 V CA -0.583 61.812 62.300 0.160 0.000 0.881 62 V CB 1.800 33.718 31.823 0.157 0.000 0.982 62 V HN 0.426 nan 8.190 nan 0.000 0.451 63 I N 4.718 125.331 120.570 0.071 0.000 2.648 63 I HA 0.105 4.275 4.170 0.000 0.000 0.284 63 I C 1.163 177.329 176.117 0.082 0.000 1.153 63 I CA 0.219 61.437 61.300 -0.136 0.000 1.426 63 I CB 0.940 38.472 38.000 -0.780 0.000 1.381 63 I HN 0.663 nan 8.210 nan 0.000 0.571 64 K N 4.125 124.535 120.400 0.017 0.000 3.233 64 K HA 0.020 4.341 4.320 0.000 0.000 0.283 64 K C -0.350 176.177 176.600 -0.121 0.000 1.209 64 K CA 0.143 56.468 56.287 0.063 0.000 1.197 64 K CB -0.260 32.260 32.500 0.033 0.000 1.431 64 K HN 0.361 nan 8.250 nan 0.000 0.326 65 D N 0.174 120.474 120.400 -0.167 0.000 2.386 65 D HA 0.174 4.815 4.640 0.000 0.000 0.247 65 D C 0.076 176.266 176.300 -0.183 0.000 1.336 65 D CA -0.363 53.547 54.000 -0.150 0.000 0.976 65 D CB 1.365 42.153 40.800 -0.020 0.000 1.257 65 D HN 0.182 nan 8.370 nan 0.000 0.570 66 A N 3.702 126.256 122.820 -0.442 0.000 2.235 66 A HA -0.050 4.270 4.320 0.000 0.000 0.208 66 A C 1.706 179.132 177.584 -0.263 0.000 1.172 66 A CA 0.190 51.975 52.037 -0.420 0.000 0.786 66 A CB -0.217 18.495 19.000 -0.479 0.000 0.804 66 A HN 0.531 nan 8.150 nan 0.000 0.479 67 N N -0.493 117.998 118.700 -0.347 0.000 2.205 67 N HA -0.099 4.641 4.740 0.000 0.000 0.186 67 N C -0.531 174.439 175.510 -0.898 0.000 1.015 67 N CA 1.222 53.849 53.050 -0.705 0.000 0.862 67 N CB -0.155 37.702 38.487 -1.050 0.000 0.986 67 N HN 0.666 nan 8.380 nan 0.000 0.429 68 Y N -1.094 119.256 120.300 0.083 0.000 2.534 68 Y HA 0.418 4.968 4.550 0.000 0.000 0.345 68 Y C -2.469 173.496 175.900 0.109 0.000 1.031 68 Y CA -2.602 55.527 58.100 0.049 0.000 1.022 68 Y CB 1.309 39.753 38.460 -0.027 0.000 1.292 68 Y HN -0.189 nan 8.280 nan 0.000 0.459 69 P HA -0.017 nan 4.420 nan 0.000 0.269 69 P C -1.052 176.485 177.300 0.394 0.000 1.252 69 P CA 0.449 63.592 63.100 0.071 0.000 0.780 69 P CB 0.208 31.861 31.700 -0.078 0.000 0.829 70 W N 6.605 128.077 121.300 0.286 0.000 2.884 70 W HA 0.431 5.091 4.660 0.000 0.000 0.336 70 W C -2.229 174.484 176.519 0.323 0.000 1.038 70 W CA -0.888 56.633 57.345 0.294 0.000 1.247 70 W CB 0.936 30.568 29.460 0.287 0.000 1.351 70 W HN 0.151 nan 8.180 nan 0.000 0.446 71 L N 5.958 127.593 121.223 0.687 0.000 2.319 71 L HA 0.624 4.964 4.340 0.000 0.000 0.267 71 L C -0.237 176.885 176.870 0.419 0.000 1.011 71 L CA -1.359 53.740 54.840 0.431 0.000 0.818 71 L CB 2.013 44.250 42.059 0.296 0.000 1.316 71 L HN 0.181 nan 8.230 nan 0.000 0.432 72 L N 2.452 123.823 121.223 0.246 0.000 2.346 72 L HA 0.566 4.906 4.340 0.000 0.000 0.274 72 L C -0.843 176.113 176.870 0.143 0.000 1.007 72 L CA -0.642 54.309 54.840 0.184 0.000 0.818 72 L CB 2.243 44.371 42.059 0.116 0.000 1.284 72 L HN 0.390 nan 8.230 nan 0.000 0.424 73 L N 3.477 124.773 121.223 0.122 0.000 2.296 73 L HA 0.509 4.849 4.340 0.000 0.000 0.286 73 L C -0.681 176.247 176.870 0.096 0.000 1.023 73 L CA -0.755 54.137 54.840 0.087 0.000 0.812 73 L CB 1.950 44.042 42.059 0.055 0.000 1.223 73 L HN 0.287 nan 8.230 nan 0.000 0.421 74 V N 4.452 124.417 119.914 0.085 0.000 2.305 74 V HA 0.269 4.389 4.120 0.000 0.000 0.275 74 V C -2.242 173.827 176.094 -0.041 0.000 1.020 74 V CA -1.838 60.531 62.300 0.116 0.000 0.811 74 V CB 1.295 33.269 31.823 0.252 0.000 1.031 74 V HN 0.591 nan 8.190 nan 0.000 0.439 75 P HA 0.114 nan 4.420 nan 0.000 0.262 75 P C 0.183 177.240 177.300 -0.406 0.000 1.182 75 P CA 0.183 63.181 63.100 -0.170 0.000 0.761 75 P CB 0.355 32.017 31.700 -0.064 0.000 0.795 76 R N 2.831 122.917 120.500 -0.690 0.000 4.263 76 R HA 0.124 4.464 4.340 0.000 0.000 0.248 76 R C 0.604 176.533 176.300 -0.619 0.000 1.796 76 R CA -0.109 55.169 56.100 -1.371 0.000 1.518 76 R CB -0.193 29.388 30.300 -1.198 0.000 1.342 76 R HN 0.376 nan 8.270 nan 0.000 0.706 77 R N 1.685 122.042 120.500 -0.238 0.000 2.295 77 R HA 0.289 4.629 4.340 0.000 0.000 0.324 77 R C -2.543 173.922 176.300 0.275 0.000 0.968 77 R CA -1.993 54.129 56.100 0.037 0.000 0.837 77 R CB 1.089 31.403 30.300 0.023 0.000 1.133 77 R HN -0.054 nan 8.270 nan 0.000 0.450 78 P HA 0.012 nan 4.420 nan 0.000 0.265 78 P C -0.894 176.510 177.300 0.173 0.000 1.193 78 P CA 0.452 63.717 63.100 0.275 0.000 0.765 78 P CB 0.467 32.272 31.700 0.175 0.000 0.823 79 D N -1.100 119.390 120.400 0.151 0.000 3.028 79 D HA -0.179 4.461 4.640 0.000 0.000 0.207 79 D C 0.156 176.518 176.300 0.104 0.000 1.100 79 D CA 1.462 55.525 54.000 0.105 0.000 0.995 79 D CB -1.774 39.070 40.800 0.072 0.000 1.108 79 D HN 0.533 nan 8.370 nan 0.000 0.421 80 A N 0.287 123.187 122.820 0.132 0.000 2.409 80 A HA 0.482 4.802 4.320 0.000 0.000 0.262 80 A C 1.341 178.986 177.584 0.102 0.000 1.113 80 A CA -0.023 52.076 52.037 0.103 0.000 0.790 80 A CB 0.987 20.049 19.000 0.104 0.000 1.046 80 A HN 0.050 nan 8.150 nan 0.000 0.496 81 V N 1.914 121.869 119.914 0.069 0.000 2.996 81 V HA 0.135 4.255 4.120 0.000 0.000 0.235 81 V C 0.717 176.831 176.094 0.033 0.000 1.205 81 V CA 0.778 63.112 62.300 0.057 0.000 1.225 81 V CB -0.160 31.689 31.823 0.043 0.000 0.995 81 V HN 0.788 nan 8.190 nan 0.000 0.484 82 E N -0.171 120.043 120.200 0.023 0.000 2.222 82 E HA 0.432 4.782 4.350 0.000 0.000 0.267 82 E C 0.967 177.573 176.600 0.009 0.000 0.963 82 E CA -0.511 55.894 56.400 0.007 0.000 0.837 82 E CB 2.271 31.973 29.700 0.003 0.000 1.183 82 E HN 0.106 nan 8.360 nan 0.000 0.403 83 I N 1.003 121.573 120.570 -0.000 0.000 2.264 83 I HA -0.285 3.885 4.170 0.000 0.000 0.248 83 I C 2.160 178.280 176.117 0.004 0.000 1.111 83 I CA 1.405 62.706 61.300 0.002 0.000 1.382 83 I CB -0.354 37.644 38.000 -0.004 0.000 1.060 83 I HN 0.529 nan 8.210 nan 0.000 0.418 84 I N -1.894 118.678 120.570 0.003 0.000 3.176 84 I HA -0.130 4.040 4.170 0.000 0.000 0.275 84 I C 1.211 177.333 176.117 0.009 0.000 1.298 84 I CA 1.072 62.374 61.300 0.004 0.000 1.445 84 I CB -0.552 37.449 38.000 0.001 0.000 1.075 84 I HN 0.075 nan 8.210 nan 0.000 0.482 85 D N 1.847 122.255 120.400 0.014 0.000 2.277 85 D HA 0.140 4.780 4.640 0.000 0.000 0.208 85 D C 1.121 177.434 176.300 0.021 0.000 0.962 85 D CA 0.645 54.657 54.000 0.021 0.000 0.865 85 D CB 0.045 40.864 40.800 0.031 0.000 0.939 85 D HN 0.376 nan 8.370 nan 0.000 0.510 86 L N 1.831 123.063 121.223 0.015 0.000 2.452 86 L HA 0.080 4.421 4.340 0.000 0.000 0.267 86 L C 0.812 177.686 176.870 0.006 0.000 1.188 86 L CA -0.799 54.046 54.840 0.009 0.000 0.821 86 L CB 0.414 42.474 42.059 0.002 0.000 1.102 86 L HN -0.023 nan 8.230 nan 0.000 0.470 87 D N 0.261 120.663 120.400 0.004 0.000 2.384 87 D HA -0.063 4.577 4.640 0.000 0.000 0.244 87 D C 0.784 177.083 176.300 -0.001 0.000 1.251 87 D CA -0.394 53.608 54.000 0.002 0.000 0.961 87 D CB 0.558 41.360 40.800 0.003 0.000 1.116 87 D HN 0.493 nan 8.370 nan 0.000 0.484 88 E N 0.113 120.313 120.200 -0.001 0.000 2.085 88 E HA -0.144 4.206 4.350 0.000 0.000 0.194 88 E C 1.948 178.545 176.600 -0.005 0.000 0.994 88 E CA 0.942 57.341 56.400 -0.003 0.000 0.801 88 E CB -0.166 29.533 29.700 -0.002 0.000 0.743 88 E HN 0.429 nan 8.360 nan 0.000 0.453 89 V N 1.152 121.063 119.914 -0.006 0.000 2.343 89 V HA -0.269 3.852 4.120 0.000 0.000 0.247 89 V C 2.564 178.651 176.094 -0.012 0.000 1.051 89 V CA 2.073 64.368 62.300 -0.008 0.000 1.036 89 V CB -0.586 31.232 31.823 -0.008 0.000 0.654 89 V HN 0.264 nan 8.190 nan 0.000 0.451 90 Q N -0.546 119.247 119.800 -0.013 0.000 2.119 90 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 90 Q C 2.419 178.409 176.000 -0.016 0.000 0.972 90 Q CA 1.523 57.315 55.803 -0.018 0.000 0.847 90 Q CB -0.174 28.552 28.738 -0.019 0.000 0.903 90 Q HN 0.695 nan 8.270 nan 0.000 0.433 91 Q N 0.113 119.906 119.800 -0.011 0.000 2.050 91 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 91 Q C 2.168 178.162 176.000 -0.011 0.000 0.980 91 Q CA 1.391 57.189 55.803 -0.009 0.000 0.840 91 Q CB -0.251 28.484 28.738 -0.005 0.000 0.898 91 Q HN 0.380 nan 8.270 nan 0.000 0.424 92 A N 0.805 123.619 122.820 -0.011 0.000 1.908 92 A HA -0.284 4.036 4.320 0.000 0.000 0.218 92 A C 2.060 179.635 177.584 -0.016 0.000 1.181 92 A CA 1.799 53.829 52.037 -0.012 0.000 0.627 92 A CB -0.578 18.416 19.000 -0.011 0.000 0.818 92 A HN 0.271 nan 8.150 nan 0.000 0.445 93 Q N -0.635 119.153 119.800 -0.019 0.000 2.124 93 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 93 Q C 1.831 177.815 176.000 -0.028 0.000 0.977 93 Q CA 1.669 57.457 55.803 -0.025 0.000 0.850 93 Q CB -0.549 28.173 28.738 -0.027 0.000 0.901 93 Q HN 0.513 nan 8.270 nan 0.000 0.429 94 L N -0.313 120.895 121.223 -0.024 0.000 2.042 94 L HA -0.122 4.218 4.340 0.000 0.000 0.210 94 L C 2.174 179.034 176.870 -0.017 0.000 1.076 94 L CA 2.213 57.041 54.840 -0.021 0.000 0.749 94 L CB -0.786 41.265 42.059 -0.014 0.000 0.893 94 L HN 0.437 nan 8.230 nan 0.000 0.432 95 M N -0.616 118.975 119.600 -0.014 0.000 2.117 95 M HA -0.174 4.306 4.480 0.000 0.000 0.262 95 M C 2.349 178.637 176.300 -0.019 0.000 1.065 95 M CA 2.498 57.790 55.300 -0.012 0.000 1.114 95 M CB -0.999 31.595 32.600 -0.010 0.000 1.361 95 M HN 0.559 nan 8.290 nan 0.000 0.408 96 T N -2.170 112.369 114.554 -0.025 0.000 2.759 96 T HA -0.166 4.184 4.350 0.000 0.000 0.269 96 T C 1.664 176.336 174.700 -0.048 0.000 1.042 96 T CA 1.876 63.955 62.100 -0.034 0.000 1.140 96 T CB -0.722 68.125 68.868 -0.035 0.000 0.864 96 T HN 0.625 nan 8.240 nan 0.000 0.455 97 E N 0.709 120.879 120.200 -0.050 0.000 2.107 97 E HA 0.065 4.415 4.350 0.000 0.000 0.191 97 E C 2.233 178.802 176.600 -0.053 0.000 0.982 97 E CA 0.984 57.344 56.400 -0.067 0.000 0.809 97 E CB -0.279 29.384 29.700 -0.062 0.000 0.756 97 E HN 0.554 nan 8.360 nan 0.000 0.459 98 I N 0.730 121.285 120.570 -0.026 0.000 2.226 98 I HA -0.285 3.885 4.170 0.000 0.000 0.245 98 I C 2.656 178.766 176.117 -0.012 0.000 1.100 98 I CA 0.809 62.105 61.300 -0.005 0.000 1.374 98 I CB -0.265 37.741 38.000 0.009 0.000 1.057 98 I HN 0.075 nan 8.210 nan 0.000 0.413 99 S N 0.613 116.301 115.700 -0.021 0.000 2.353 99 S HA -0.261 4.209 4.470 0.000 0.000 0.222 99 S C 2.254 176.832 174.600 -0.038 0.000 1.035 99 S CA 1.741 59.927 58.200 -0.023 0.000 1.025 99 S CB -0.229 62.957 63.200 -0.024 0.000 0.902 99 S HN 0.311 nan 8.310 nan 0.000 0.440 100 R N -0.041 120.422 120.500 -0.062 0.000 2.070 100 R HA -0.054 4.287 4.340 0.000 0.000 0.233 100 R C 2.182 178.421 176.300 -0.102 0.000 1.137 100 R CA 1.924 57.967 56.100 -0.094 0.000 0.945 100 R CB -0.537 29.681 30.300 -0.136 0.000 0.845 100 R HN 0.383 nan 8.270 nan 0.000 0.430 101 V N 0.740 120.593 119.914 -0.101 0.000 2.358 101 V HA -0.216 3.904 4.120 0.000 0.000 0.246 101 V C 2.377 178.456 176.094 -0.025 0.000 1.047 101 V CA 1.961 64.208 62.300 -0.088 0.000 1.035 101 V CB -0.250 31.529 31.823 -0.074 0.000 0.658 101 V HN 0.604 nan 8.190 nan 0.000 0.452 102 S N 0.476 116.175 115.700 -0.003 0.000 2.402 102 S HA -0.241 4.229 4.470 0.000 0.000 0.229 102 S C 2.084 176.694 174.600 0.018 0.000 1.021 102 S CA 1.435 59.651 58.200 0.026 0.000 0.974 102 S CB -0.478 62.741 63.200 0.032 0.000 0.800 102 S HN 0.558 nan 8.310 nan 0.000 0.484 103 R N 1.534 122.031 120.500 -0.004 0.000 2.070 103 R HA -0.032 4.308 4.340 0.000 0.000 0.233 103 R C 2.541 178.840 176.300 -0.002 0.000 1.137 103 R CA 1.465 57.562 56.100 -0.006 0.000 0.945 103 R CB -0.884 29.404 30.300 -0.021 0.000 0.845 103 R HN 0.516 nan 8.270 nan 0.000 0.430 104 A N 0.983 123.791 122.820 -0.020 0.000 1.902 104 A HA -0.173 4.147 4.320 0.000 0.000 0.217 104 A C 2.047 179.644 177.584 0.020 0.000 1.181 104 A CA 1.292 53.316 52.037 -0.020 0.000 0.623 104 A CB -0.639 18.321 19.000 -0.067 0.000 0.818 104 A HN 0.391 nan 8.150 nan 0.000 0.443 105 L N -0.014 121.234 121.223 0.042 0.000 2.046 105 L HA -0.140 4.200 4.340 0.000 0.000 0.208 105 L C 2.324 179.261 176.870 0.111 0.000 1.077 105 L CA 2.630 57.538 54.840 0.114 0.000 0.747 105 L CB -0.482 41.662 42.059 0.142 0.000 0.896 105 L HN 0.474 nan 8.230 nan 0.000 0.432 106 K N -0.649 119.792 120.400 0.068 0.000 2.097 106 K HA -0.180 4.140 4.320 0.000 0.000 0.205 106 K C 1.926 178.553 176.600 0.046 0.000 1.050 106 K CA 1.540 57.858 56.287 0.052 0.000 0.938 106 K CB -0.068 32.452 32.500 0.033 0.000 0.718 106 K HN 0.469 nan 8.250 nan 0.000 0.442 107 E N 0.459 120.683 120.200 0.040 0.000 2.077 107 E HA -0.176 4.174 4.350 0.000 0.000 0.193 107 E C 2.021 178.650 176.600 0.050 0.000 0.989 107 E CA 1.383 57.803 56.400 0.034 0.000 0.800 107 E CB -0.052 29.660 29.700 0.022 0.000 0.746 107 E HN 0.342 nan 8.360 nan 0.000 0.452 108 I N 0.801 121.417 120.570 0.077 0.000 2.286 108 I HA -0.207 3.964 4.170 0.000 0.000 0.245 108 I C 2.629 178.816 176.117 0.116 0.000 1.104 108 I CA 1.500 62.867 61.300 0.111 0.000 1.397 108 I CB -0.210 37.890 38.000 0.168 0.000 1.072 108 I HN 0.210 nan 8.210 nan 0.000 0.417 109 T N -3.138 111.484 114.554 0.114 0.000 3.067 109 T HA 0.067 4.417 4.350 0.000 0.000 0.257 109 T C 1.007 175.727 174.700 0.033 0.000 1.105 109 T CA -0.118 62.029 62.100 0.078 0.000 1.104 109 T CB -0.032 68.886 68.868 0.084 0.000 0.925 109 T HN 0.001 nan 8.240 nan 0.000 0.498 110 K N 1.240 121.658 120.400 0.029 0.000 3.156 110 K HA -0.154 4.167 4.320 0.000 0.000 0.266 110 K C 0.479 177.071 176.600 -0.014 0.000 0.966 110 K CA 0.571 56.862 56.287 0.006 0.000 0.719 110 K CB -2.933 29.566 32.500 -0.002 0.000 1.333 110 K HN 0.896 nan 8.250 nan 0.000 0.468 111 C N -1.951 117.346 119.300 -0.005 0.000 2.656 111 C HA 0.244 4.705 4.460 0.000 0.000 0.391 111 C C 1.769 176.730 174.990 -0.047 0.000 1.300 111 C CA -0.737 58.264 59.018 -0.030 0.000 2.302 111 C CB 0.960 28.698 27.740 -0.004 0.000 2.655 111 C HN 0.469 nan 8.230 nan 0.000 0.656 112 D N 0.512 120.852 120.400 -0.100 0.000 2.183 112 D HA 0.034 4.674 4.640 0.000 0.000 0.203 112 D C 0.343 176.630 176.300 -0.021 0.000 0.969 112 D CA 1.689 55.625 54.000 -0.108 0.000 0.842 112 D CB 0.075 40.716 40.800 -0.266 0.000 0.957 112 D HN 0.652 nan 8.370 nan 0.000 0.484 113 K N -0.115 120.293 120.400 0.014 0.000 2.570 113 K HA 0.312 4.633 4.320 0.000 0.000 0.256 113 K C -1.622 175.012 176.600 0.057 0.000 0.939 113 K CA -0.314 56.019 56.287 0.076 0.000 0.833 113 K CB 1.247 33.864 32.500 0.194 0.000 1.318 113 K HN -0.205 nan 8.250 nan 0.000 0.433 114 L N 3.181 124.429 121.223 0.041 0.000 2.395 114 L HA 0.471 4.811 4.340 0.000 0.000 0.269 114 L C 0.077 176.954 176.870 0.012 0.000 1.133 114 L CA -0.340 54.517 54.840 0.027 0.000 0.812 114 L CB 0.962 43.042 42.059 0.035 0.000 1.125 114 L HN 0.601 nan 8.230 nan 0.000 0.452 115 N N 3.261 121.948 118.700 -0.022 0.000 2.354 115 N HA 0.615 5.356 4.740 0.000 0.000 0.287 115 N C -1.290 174.249 175.510 0.047 0.000 1.016 115 N CA -0.582 52.452 53.050 -0.027 0.000 0.871 115 N CB 2.155 40.540 38.487 -0.169 0.000 1.299 115 N HN 0.365 nan 8.380 nan 0.000 0.482 116 I N 1.945 122.574 120.570 0.098 0.000 2.499 116 I HA 0.647 4.818 4.170 0.000 0.000 0.288 116 I C -0.811 175.401 176.117 0.157 0.000 1.048 116 I CA -0.610 60.772 61.300 0.136 0.000 1.062 116 I CB 1.893 39.945 38.000 0.087 0.000 1.238 116 I HN 0.509 nan 8.210 nan 0.000 0.426 117 A N 4.631 127.577 122.820 0.211 0.000 2.566 117 A HA 0.868 5.188 4.320 0.000 0.000 0.297 117 A C -1.338 176.308 177.584 0.103 0.000 1.059 117 A CA -0.573 51.541 52.037 0.127 0.000 0.691 117 A CB 1.747 20.793 19.000 0.076 0.000 1.282 117 A HN 0.782 nan 8.150 nan 0.000 0.401 118 A N 2.231 125.042 122.820 -0.014 0.000 2.277 118 A HA 0.664 4.984 4.320 0.000 0.000 0.318 118 A C 0.157 177.651 177.584 -0.150 0.000 1.339 118 A CA -0.393 51.590 52.037 -0.088 0.000 0.875 118 A CB -0.178 18.780 19.000 -0.069 0.000 1.158 118 A HN 0.840 nan 8.150 nan 0.000 0.514 119 L N 2.549 123.638 121.223 -0.222 0.000 2.738 119 L HA 0.438 4.778 4.340 0.000 0.000 0.178 119 L C 1.765 178.523 176.870 -0.187 0.000 1.281 119 L CA 0.435 55.123 54.840 -0.253 0.000 0.864 119 L CB -0.483 41.320 42.059 -0.426 0.000 1.224 119 L HN 0.975 nan 8.230 nan 0.000 0.520 120 G N 1.127 109.822 108.800 -0.175 0.000 2.221 120 G HA2 -0.254 3.707 3.960 0.000 0.000 0.265 120 G HA3 -0.254 3.707 3.960 0.000 0.000 0.265 120 G C 0.475 175.360 174.900 -0.025 0.000 1.041 120 G CA 0.563 45.630 45.100 -0.056 0.000 0.807 120 G HN 0.353 nan 8.290 nan 0.000 0.502 121 N N -0.548 118.127 118.700 -0.043 0.000 2.331 121 N HA 0.054 4.794 4.740 0.000 0.000 0.180 121 N C 2.249 177.755 175.510 -0.006 0.000 1.019 121 N CA 1.320 54.351 53.050 -0.032 0.000 0.881 121 N CB -0.041 38.418 38.487 -0.047 0.000 0.972 121 N HN 0.590 nan 8.380 nan 0.000 0.435 122 L N -0.490 120.739 121.223 0.010 0.000 2.467 122 L HA 0.218 4.558 4.340 0.000 0.000 0.213 122 L C 0.162 177.024 176.870 -0.014 0.000 1.053 122 L CA 0.225 55.072 54.840 0.013 0.000 0.847 122 L CB 0.501 42.577 42.059 0.029 0.000 1.075 122 L HN -0.207 nan 8.230 nan 0.000 0.479 123 V N 1.802 121.704 119.914 -0.020 0.000 2.357 123 V HA 0.226 4.347 4.120 0.000 0.000 0.284 123 V C -1.358 174.683 176.094 -0.088 0.000 1.018 123 V CA -1.027 61.166 62.300 -0.179 0.000 0.841 123 V CB 1.612 33.278 31.823 -0.262 0.000 0.991 123 V HN -0.010 nan 8.190 nan 0.000 0.437 124 P HA -0.136 nan 4.420 nan 0.000 0.219 124 P C 0.574 177.905 177.300 0.051 0.000 1.150 124 P CA 0.596 63.698 63.100 0.003 0.000 0.814 124 P CB 0.464 32.190 31.700 0.043 0.000 0.787 125 Q N 0.653 120.478 119.800 0.040 0.000 2.271 125 Q HA 0.144 4.484 4.340 0.000 0.000 0.273 125 Q C -0.222 175.916 176.000 0.230 0.000 1.051 125 Q CA -0.660 55.227 55.803 0.140 0.000 0.901 125 Q CB 0.110 28.934 28.738 0.143 0.000 1.174 125 Q HN -0.069 nan 8.270 nan 0.000 0.385 126 L N 7.274 128.610 121.223 0.189 0.000 2.628 126 L HA -0.024 4.316 4.340 0.000 0.000 0.274 126 L C -0.921 176.087 176.870 0.229 0.000 1.209 126 L CA 1.030 55.960 54.840 0.150 0.000 0.930 126 L CB -0.039 42.077 42.059 0.095 0.000 1.183 126 L HN 0.687 nan 8.230 nan 0.000 0.492 127 H N 3.385 122.464 119.070 0.015 0.000 2.974 127 H HA 0.540 5.096 4.556 0.000 0.000 0.366 127 H C -1.533 173.774 175.328 -0.035 0.000 1.155 127 H CA -1.175 54.866 56.048 -0.012 0.000 1.186 127 H CB 0.785 30.520 29.762 -0.046 0.000 1.799 127 H HN 0.345 nan 8.280 nan 0.000 0.541 128 V N 4.169 124.098 119.914 0.025 0.000 2.357 128 V HA 0.142 4.262 4.120 0.000 0.000 0.284 128 V C 0.357 176.512 176.094 0.103 0.000 1.018 128 V CA -0.661 61.657 62.300 0.029 0.000 0.841 128 V CB 0.695 32.553 31.823 0.059 0.000 0.991 128 V HN 0.744 nan 8.190 nan 0.000 0.437 129 H N 5.519 124.739 119.070 0.251 0.000 2.803 129 H HA 0.390 4.946 4.556 0.000 0.000 0.330 129 H C -0.453 175.037 175.328 0.270 0.000 1.057 129 H CA 0.340 56.633 56.048 0.407 0.000 1.458 129 H CB 1.318 31.417 29.762 0.561 0.000 1.470 129 H HN 0.467 nan 8.280 nan 0.000 0.560 130 I N 5.531 126.331 120.570 0.382 0.000 2.439 130 I HA 0.266 4.437 4.170 0.000 0.000 0.283 130 I C -0.266 175.983 176.117 0.219 0.000 1.023 130 I CA -0.189 61.253 61.300 0.236 0.000 1.100 130 I CB 1.197 39.307 38.000 0.183 0.000 1.238 130 I HN 0.305 nan 8.210 nan 0.000 0.445 131 I N 5.151 125.761 120.570 0.066 0.000 2.498 131 I HA 0.557 4.727 4.170 0.000 0.000 0.290 131 I C 0.175 176.273 176.117 -0.031 0.000 1.032 131 I CA -0.781 60.478 61.300 -0.070 0.000 1.073 131 I CB 2.168 39.877 38.000 -0.484 0.000 1.251 131 I HN 0.542 nan 8.210 nan 0.000 0.426 132 A N 7.068 129.913 122.820 0.041 0.000 2.309 132 A HA 0.678 4.999 4.320 0.000 0.000 0.290 132 A C -0.227 177.361 177.584 0.007 0.000 1.206 132 A CA -0.530 51.531 52.037 0.041 0.000 0.850 132 A CB 0.269 19.320 19.000 0.085 0.000 1.118 132 A HN 0.606 nan 8.150 nan 0.000 0.523 133 R N 1.929 122.429 120.500 -0.000 0.000 2.732 133 R HA 0.674 5.014 4.340 0.000 0.000 0.278 133 R C -0.547 175.709 176.300 -0.073 0.000 0.976 133 R CA -0.467 55.648 56.100 0.024 0.000 0.963 133 R CB 1.644 32.045 30.300 0.168 0.000 1.150 133 R HN 0.853 nan 8.270 nan 0.000 0.478 134 R N -0.711 119.689 120.500 -0.166 0.000 2.725 134 R HA 0.231 4.571 4.340 0.000 0.000 0.277 134 R C 1.006 176.851 176.300 -0.759 0.000 0.987 134 R CA -0.489 55.379 56.100 -0.386 0.000 0.901 134 R CB 1.823 32.002 30.300 -0.203 0.000 1.207 134 R HN 0.774 nan 8.270 nan 0.000 0.463 135 T N -2.100 111.810 114.554 -1.074 0.000 2.881 135 T HA -0.117 4.233 4.350 0.000 0.000 0.270 135 T C 1.592 175.924 174.700 -0.613 0.000 1.068 135 T CA 1.362 62.604 62.100 -1.430 0.000 1.131 135 T CB -0.094 68.256 68.868 -0.863 0.000 0.871 135 T HN 0.778 nan 8.240 nan 0.000 0.479 136 G N 2.056 110.656 108.800 -0.333 0.000 2.985 136 G HA2 0.199 4.160 3.960 0.000 0.000 0.209 136 G HA3 0.199 4.160 3.960 0.000 0.000 0.209 136 G C 0.153 175.025 174.900 -0.046 0.000 1.165 136 G CA 0.049 45.067 45.100 -0.137 0.000 0.776 136 G HN 0.752 nan 8.290 nan 0.000 0.541 137 D N -0.354 120.040 120.400 -0.009 0.000 2.377 137 D HA 0.430 5.070 4.640 0.000 0.000 0.245 137 D C 1.540 177.945 176.300 0.175 0.000 1.196 137 D CA -0.046 54.016 54.000 0.104 0.000 0.962 137 D CB 1.018 41.941 40.800 0.206 0.000 1.127 137 D HN -0.080 nan 8.370 nan 0.000 0.471 138 A N 0.278 123.207 122.820 0.181 0.000 2.121 138 A HA 0.204 4.525 4.320 0.000 0.000 0.218 138 A C 1.874 179.572 177.584 0.190 0.000 1.154 138 A CA 1.619 53.738 52.037 0.137 0.000 0.679 138 A CB -0.777 18.241 19.000 0.030 0.000 0.795 138 A HN 0.699 nan 8.150 nan 0.000 0.458 139 A N -2.500 120.477 122.820 0.263 0.000 2.324 139 A HA 0.250 4.570 4.320 0.000 0.000 0.220 139 A C 0.672 178.302 177.584 0.077 0.000 1.209 139 A CA -0.478 51.628 52.037 0.115 0.000 0.918 139 A CB -0.294 18.694 19.000 -0.020 0.000 0.959 139 A HN 0.633 nan 8.150 nan 0.000 0.507 140 W N 2.769 124.048 121.300 -0.036 0.000 2.257 140 W HA 0.123 4.783 4.660 0.000 0.000 0.337 140 W C -1.964 174.530 176.519 -0.042 0.000 1.321 140 W CA -0.332 56.979 57.345 -0.057 0.000 1.267 140 W CB 0.812 30.249 29.460 -0.038 0.000 1.187 140 W HN 0.192 nan 8.180 nan 0.000 0.565 141 P HA 0.120 nan 4.420 nan 0.000 0.262 141 P C 0.028 176.884 177.300 -0.739 0.000 1.304 141 P CA 0.287 62.612 63.100 -1.292 0.000 0.859 141 P CB 0.236 31.307 31.700 -1.047 0.000 1.310 142 R N 1.103 121.365 120.500 -0.396 0.000 2.615 142 R HA 0.335 4.675 4.340 0.000 0.000 0.270 142 R C -2.155 173.952 176.300 -0.322 0.000 1.081 142 R CA -1.667 54.263 56.100 -0.283 0.000 1.154 142 R CB -0.693 29.509 30.300 -0.164 0.000 1.063 142 R HN 0.049 nan 8.270 nan 0.000 0.519 143 P HA -0.104 nan 4.420 nan 0.000 0.268 143 P C 0.889 177.881 177.300 -0.512 0.000 1.208 143 P CA -0.001 62.866 63.100 -0.389 0.000 0.777 143 P CB 0.534 32.190 31.700 -0.073 0.000 0.875 144 V N -0.449 118.860 119.914 -1.008 0.000 2.667 144 V HA -0.033 4.087 4.120 0.000 0.000 0.252 144 V C 0.397 176.184 176.094 -0.512 0.000 1.065 144 V CA 0.599 62.324 62.300 -0.959 0.000 1.083 144 V CB -1.037 29.795 31.823 -1.651 0.000 0.692 144 V HN 0.359 nan 8.190 nan 0.000 0.468 145 W N 1.704 122.893 121.300 -0.185 0.000 2.381 145 W HA 0.487 5.147 4.660 0.001 0.000 0.321 145 W C 1.413 177.947 176.519 0.025 0.000 1.407 145 W CA 0.870 58.198 57.345 -0.029 0.000 1.274 145 W CB -0.369 29.057 29.460 -0.058 0.000 1.310 145 W HN 0.543 nan 8.180 nan 0.000 0.551 146 G N 1.069 110.032 108.800 0.272 0.000 2.179 146 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 146 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 146 G C 0.667 175.644 174.900 0.128 0.000 0.977 146 G CA 0.217 45.428 45.100 0.186 0.000 0.641 146 G HN 0.403 nan 8.290 nan 0.000 0.533 147 V N 0.462 120.444 119.914 0.113 0.000 2.302 147 V HA 0.255 4.375 4.120 0.000 0.000 0.243 147 V C 1.628 177.781 176.094 0.099 0.000 1.036 147 V CA 1.970 64.321 62.300 0.084 0.000 1.020 147 V CB -0.217 31.638 31.823 0.053 0.000 0.657 147 V HN 0.432 nan 8.190 nan 0.000 0.453 148 M N -0.072 119.610 119.600 0.137 0.000 2.598 148 M HA 0.452 4.932 4.480 0.000 0.000 0.317 148 M C -0.506 175.856 176.300 0.104 0.000 1.179 148 M CA -0.684 54.679 55.300 0.105 0.000 0.936 148 M CB 1.401 34.055 32.600 0.090 0.000 1.713 148 M HN 0.121 nan 8.290 nan 0.000 0.460 149 Q N 2.029 121.867 119.800 0.064 0.000 2.361 149 Q HA 0.225 4.565 4.340 0.000 0.000 0.276 149 Q C -2.119 173.904 176.000 0.039 0.000 1.022 149 Q CA -1.095 54.739 55.803 0.051 0.000 0.898 149 Q CB -0.128 28.627 28.738 0.028 0.000 1.246 149 Q HN 0.282 nan 8.270 nan 0.000 0.410 150 P HA 0.012 nan 4.420 nan 0.000 0.268 150 P C -0.656 176.617 177.300 -0.045 0.000 1.205 150 P CA -0.284 62.821 63.100 0.007 0.000 0.771 150 P CB 0.386 32.087 31.700 0.001 0.000 0.858 151 L N 3.069 124.233 121.223 -0.098 0.000 2.295 151 L HA 0.630 4.971 4.340 0.000 0.000 0.285 151 L C -0.174 176.588 176.870 -0.180 0.000 1.035 151 L CA -0.876 53.887 54.840 -0.128 0.000 0.806 151 L CB 0.807 42.772 42.059 -0.157 0.000 1.214 151 L HN 0.418 nan 8.230 nan 0.000 0.426 152 A N 4.060 126.807 122.820 -0.122 0.000 2.425 152 A HA 0.271 4.591 4.320 0.000 0.000 0.249 152 A C -0.136 177.373 177.584 -0.125 0.000 1.084 152 A CA -0.236 51.737 52.037 -0.108 0.000 0.781 152 A CB -0.222 18.758 19.000 -0.033 0.000 1.019 152 A HN 0.775 nan 8.150 nan 0.000 0.490 153 H N 0.923 119.991 119.070 -0.003 0.000 2.732 153 H HA 0.062 4.618 4.556 0.000 0.000 0.351 153 H C -0.263 175.067 175.328 0.003 0.000 1.090 153 H CA 0.453 56.502 56.048 0.001 0.000 1.431 153 H CB 0.810 30.586 29.762 0.023 0.000 1.447 153 H HN 0.863 nan 8.280 nan 0.000 0.582 154 D N 0.967 121.448 120.400 0.135 0.000 2.390 154 D HA 0.177 4.817 4.640 0.000 0.000 0.249 154 D C 0.979 177.334 176.300 0.092 0.000 1.144 154 D CA -0.029 54.022 54.000 0.084 0.000 0.880 154 D CB 0.885 41.717 40.800 0.053 0.000 1.182 154 D HN 0.558 nan 8.370 nan 0.000 0.451 155 A N 3.012 125.871 122.820 0.065 0.000 1.933 155 A HA -0.159 4.161 4.320 0.000 0.000 0.218 155 A C 2.112 179.720 177.584 0.039 0.000 1.175 155 A CA 1.729 53.795 52.037 0.049 0.000 0.628 155 A CB -0.660 18.361 19.000 0.036 0.000 0.814 155 A HN 0.687 nan 8.150 nan 0.000 0.444 156 T N -0.275 114.303 114.554 0.039 0.000 2.770 156 T HA -0.090 4.260 4.350 0.000 0.000 0.263 156 T C 1.794 176.523 174.700 0.048 0.000 1.039 156 T CA 1.462 63.584 62.100 0.037 0.000 1.142 156 T CB -0.230 68.656 68.868 0.030 0.000 0.868 156 T HN 0.637 nan 8.240 nan 0.000 0.435 157 E N 0.378 120.610 120.200 0.053 0.000 2.058 157 E HA -0.110 4.240 4.350 0.000 0.000 0.194 157 E C 2.284 178.936 176.600 0.087 0.000 0.997 157 E CA 0.984 57.422 56.400 0.062 0.000 0.801 157 E CB -0.303 29.429 29.700 0.053 0.000 0.746 157 E HN 0.180 nan 8.360 nan 0.000 0.450 158 V N 1.110 121.064 119.914 0.066 0.000 2.548 158 V HA -0.197 3.923 4.120 0.000 0.000 0.249 158 V C 2.091 178.234 176.094 0.082 0.000 1.055 158 V CA 1.486 63.806 62.300 0.034 0.000 1.065 158 V CB -0.057 31.618 31.823 -0.248 0.000 0.681 158 V HN 0.230 nan 8.190 nan 0.000 0.462 159 Q N 0.009 119.841 119.800 0.053 0.000 2.079 159 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 159 Q C 2.015 178.053 176.000 0.064 0.000 0.974 159 Q CA 2.047 57.876 55.803 0.043 0.000 0.840 159 Q CB -0.573 28.181 28.738 0.026 0.000 0.898 159 Q HN 0.780 nan 8.270 nan 0.000 0.430 160 N N -0.040 118.711 118.700 0.085 0.000 2.069 160 N HA -0.174 4.566 4.740 0.000 0.000 0.191 160 N C 1.630 177.233 175.510 0.155 0.000 1.031 160 N CA 0.941 54.050 53.050 0.098 0.000 0.852 160 N CB -0.249 38.295 38.487 0.095 0.000 1.018 160 N HN 0.080 nan 8.380 nan 0.000 0.423 161 F N 2.147 122.105 119.950 0.013 0.000 2.069 161 F HA -0.122 4.405 4.527 0.000 0.000 0.298 161 F C 1.981 177.800 175.800 0.031 0.000 1.113 161 F CA 1.216 59.230 58.000 0.024 0.000 1.214 161 F CB -0.531 38.479 39.000 0.016 0.000 0.978 161 F HN -0.041 nan 8.300 nan 0.000 0.474 162 I N -0.569 119.967 120.570 -0.058 0.000 2.208 162 I HA -0.360 3.811 4.170 0.000 0.000 0.245 162 I C 2.468 178.539 176.117 -0.076 0.000 1.097 162 I CA 1.548 62.763 61.300 -0.142 0.000 1.363 162 I CB -0.762 37.207 38.000 -0.052 0.000 1.051 162 I HN 0.077 nan 8.210 nan 0.000 0.413 163 S N 0.755 116.444 115.700 -0.018 0.000 2.356 163 S HA -0.194 4.276 4.470 0.000 0.000 0.223 163 S C 2.296 176.901 174.600 0.008 0.000 1.032 163 S CA 1.384 59.587 58.200 0.004 0.000 1.005 163 S CB -0.480 62.732 63.200 0.019 0.000 0.867 163 S HN 0.557 nan 8.310 nan 0.000 0.449 164 A N 1.407 124.231 122.820 0.006 0.000 1.908 164 A HA -0.053 4.267 4.320 0.000 0.000 0.218 164 A C 2.162 179.732 177.584 -0.025 0.000 1.181 164 A CA 1.282 53.326 52.037 0.012 0.000 0.627 164 A CB -0.799 18.235 19.000 0.056 0.000 0.818 164 A HN 0.440 nan 8.150 nan 0.000 0.445 165 L N -1.154 120.000 121.223 -0.115 0.000 2.017 165 L HA -0.194 4.147 4.340 0.000 0.000 0.208 165 L C 2.885 179.783 176.870 0.047 0.000 1.073 165 L CA 1.522 56.291 54.840 -0.118 0.000 0.745 165 L CB -0.448 41.444 42.059 -0.279 0.000 0.894 165 L HN 0.344 nan 8.230 nan 0.000 0.432 166 R N -0.461 120.117 120.500 0.130 0.000 2.105 166 R HA -0.148 4.193 4.340 0.000 0.000 0.239 166 R C 2.430 178.885 176.300 0.258 0.000 1.135 166 R CA 1.219 57.507 56.100 0.314 0.000 0.967 166 R CB -0.235 30.146 30.300 0.134 0.000 0.861 166 R HN 0.370 nan 8.270 nan 0.000 0.442 167 R N 0.441 121.013 120.500 0.120 0.000 2.073 167 R HA -0.041 4.299 4.340 0.000 0.000 0.229 167 R C 2.188 178.527 176.300 0.066 0.000 1.120 167 R CA 1.098 57.250 56.100 0.087 0.000 0.967 167 R CB 0.029 30.359 30.300 0.050 0.000 0.862 167 R HN 0.146 nan 8.270 nan 0.000 0.436 168 K N 0.286 120.705 120.400 0.030 0.000 2.062 168 K HA -0.033 4.287 4.320 0.000 0.000 0.205 168 K C 2.115 178.674 176.600 -0.070 0.000 1.051 168 K CA 1.047 57.325 56.287 -0.015 0.000 0.941 168 K CB 0.005 32.489 32.500 -0.027 0.000 0.719 168 K HN 0.158 nan 8.250 nan 0.000 0.440 169 I N -0.470 120.022 120.570 -0.131 0.000 2.233 169 I HA -0.156 4.014 4.170 0.000 0.000 0.243 169 I C 1.405 177.266 176.117 -0.425 0.000 1.093 169 I CA 0.818 61.870 61.300 -0.415 0.000 1.380 169 I CB -0.044 37.446 38.000 -0.850 0.000 1.067 169 I HN 0.133 nan 8.210 nan 0.000 0.413 170 W N 0.000 121.285 121.300 -0.025 0.000 2.388 170 W HA 0.000 4.660 4.660 0.000 0.000 0.303 170 W CA 0.000 57.332 57.345 -0.021 0.000 1.226 170 W CB 0.000 29.446 29.460 -0.023 0.000 1.126 170 W HN 0.000 nan 8.180 nan 0.000 0.535