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 3e1v_1_A DATA FIRST_RESID 34 DATA SEQUENCE TPHYLWIGCS NSRVPAEKLT NLEPGELFVH RNVANQVIHT DFNCLSVVQY DATA SEQUENCE AVDVLKIEHI IICGHTNCGG IHAAMADKDL GLINNWLLHI RDIWFKHGHL DATA SEQUENCE LGKLSPEKRA DMLTKINVAE QVYNLGRTSI VKSAWERGQK LSLHGWVYDV DATA SEQUENCE NDGFLVDQGV MATSRETLEI SYRNAIARLS IL 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.595 174.700 -0.175 0.000 1.109 34 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 34 T CB 0.000 68.776 68.868 -0.153 0.000 0.612 35 P HA 0.262 nan 4.420 nan 0.000 0.270 35 P C 0.285 177.350 177.300 -0.391 0.000 1.221 35 P CA -0.128 62.927 63.100 -0.075 0.000 0.788 35 P CB 0.299 31.994 31.700 -0.009 0.000 0.904 36 H N -1.855 117.306 119.070 0.152 0.000 3.876 36 H HA 0.182 4.738 4.556 -0.000 0.000 0.262 36 H C -0.371 174.858 175.328 -0.165 0.000 1.158 36 H CA 0.338 56.380 56.048 -0.009 0.000 1.170 36 H CB 0.471 30.221 29.762 -0.019 0.000 1.528 36 H HN 0.397 nan 8.280 nan 0.000 0.689 37 Y N 0.915 121.395 120.300 0.301 0.000 2.477 37 Y HA 0.358 4.908 4.550 -0.000 0.000 0.347 37 Y C -0.556 175.543 175.900 0.332 0.000 0.981 37 Y CA -1.195 57.096 58.100 0.318 0.000 1.033 37 Y CB 2.464 41.105 38.460 0.303 0.000 1.245 37 Y HN -0.106 nan 8.280 nan 0.000 0.455 38 L N 3.942 125.447 121.223 0.470 0.000 2.309 38 L HA 0.499 4.839 4.340 -0.000 0.000 0.282 38 L C -1.352 175.811 176.870 0.488 0.000 1.036 38 L CA -0.664 54.468 54.840 0.486 0.000 0.806 38 L CB 0.949 43.249 42.059 0.401 0.000 1.220 38 L HN 0.762 nan 8.230 nan 0.000 0.429 39 W N 8.011 129.459 121.300 0.246 0.000 2.538 39 W HA 0.496 5.156 4.660 -0.000 0.000 0.322 39 W C -1.850 174.766 176.519 0.160 0.000 1.028 39 W CA -1.113 56.343 57.345 0.185 0.000 1.228 39 W CB 1.412 30.961 29.460 0.148 0.000 1.356 39 W HN 0.425 nan 8.180 nan 0.000 0.452 40 I N 7.009 127.545 120.570 -0.057 0.000 2.337 40 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 40 I C 0.719 176.698 176.117 -0.229 0.000 1.041 40 I CA -0.068 61.240 61.300 0.013 0.000 1.199 40 I CB 0.904 38.950 38.000 0.077 0.000 1.370 40 I HN 0.460 nan 8.210 nan 0.000 0.470 41 G N 4.023 112.801 108.800 -0.037 0.000 3.013 41 G HA2 0.434 4.394 3.960 -0.000 0.000 0.278 41 G HA3 0.434 4.394 3.960 -0.000 0.000 0.278 41 G C -1.324 173.650 174.900 0.122 0.000 1.353 41 G CA -0.496 44.637 45.100 0.055 0.000 1.043 41 G HN 0.529 nan 8.290 nan 0.000 0.523 42 C N -0.229 119.172 119.300 0.167 0.000 2.539 42 C HA 0.494 4.954 4.460 -0.000 0.000 0.392 42 C C 2.230 177.266 174.990 0.077 0.000 1.269 42 C CA -0.082 59.026 59.018 0.150 0.000 2.250 42 C CB 0.643 28.553 27.740 0.283 0.000 2.584 42 C HN 0.686 nan 8.230 nan 0.000 0.589 43 S N 2.792 118.515 115.700 0.038 0.000 2.442 43 S HA -0.142 4.328 4.470 -0.000 0.000 0.236 43 S C 0.729 175.326 174.600 -0.005 0.000 1.007 43 S CA 0.704 58.900 58.200 -0.008 0.000 0.965 43 S CB -0.703 62.474 63.200 -0.038 0.000 0.773 43 S HN 0.906 nan 8.310 nan 0.000 0.504 44 N N 1.557 120.268 118.700 0.019 0.000 2.036 44 N HA -0.109 4.631 4.740 -0.000 0.000 0.288 44 N C 1.103 176.576 175.510 -0.061 0.000 1.293 44 N CA 0.511 53.555 53.050 -0.009 0.000 0.808 44 N CB 0.495 38.958 38.487 -0.041 0.000 1.040 44 N HN 0.244 nan 8.380 nan 0.000 0.489 45 S N 3.302 118.981 115.700 -0.034 0.000 2.515 45 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 45 S C 1.219 175.786 174.600 -0.056 0.000 0.987 45 S CA 0.553 58.728 58.200 -0.042 0.000 0.936 45 S CB 0.087 63.273 63.200 -0.024 0.000 0.766 45 S HN 0.632 nan 8.310 nan 0.000 0.528 46 R N 0.329 120.793 120.500 -0.059 0.000 2.334 46 R HA 0.287 4.627 4.340 -0.000 0.000 0.216 46 R C -0.293 175.948 176.300 -0.099 0.000 0.905 46 R CA 0.138 56.212 56.100 -0.042 0.000 1.064 46 R CB 0.454 30.767 30.300 0.022 0.000 1.046 46 R HN 0.312 nan 8.270 nan 0.000 0.508 47 V N 2.881 122.694 119.914 -0.168 0.000 2.759 47 V HA 0.170 4.290 4.120 -0.000 0.000 0.342 47 V C -2.285 173.728 176.094 -0.135 0.000 1.228 47 V CA -1.382 60.797 62.300 -0.202 0.000 1.302 47 V CB 0.537 32.217 31.823 -0.238 0.000 1.496 47 V HN 0.025 nan 8.190 nan 0.000 0.628 48 P HA 0.161 nan 4.420 nan 0.000 0.271 48 P C 0.832 177.900 177.300 -0.386 0.000 1.220 48 P CA 0.269 63.240 63.100 -0.216 0.000 0.768 48 P CB 1.944 33.536 31.700 -0.180 0.000 0.848 49 A N 3.930 126.389 122.820 -0.601 0.000 1.930 49 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 49 A C 1.845 178.941 177.584 -0.813 0.000 1.175 49 A CA 1.486 52.746 52.037 -1.295 0.000 0.627 49 A CB -0.788 17.185 19.000 -1.712 0.000 0.815 49 A HN 0.500 nan 8.150 nan 0.000 0.443 50 E N -0.334 119.587 120.200 -0.466 0.000 2.216 50 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 50 E C 1.939 178.402 176.600 -0.228 0.000 0.988 50 E CA 1.051 57.275 56.400 -0.294 0.000 0.834 50 E CB -0.049 29.535 29.700 -0.194 0.000 0.772 50 E HN 0.619 nan 8.360 nan 0.000 0.479 51 K N 0.236 120.499 120.400 -0.227 0.000 2.044 51 K HA 0.076 4.396 4.320 -0.000 0.000 0.204 51 K C 1.722 178.234 176.600 -0.146 0.000 1.049 51 K CA 0.601 56.793 56.287 -0.158 0.000 0.945 51 K CB 0.038 32.452 32.500 -0.143 0.000 0.724 51 K HN 0.072 nan 8.250 nan 0.000 0.440 52 L N 1.229 122.331 121.223 -0.202 0.000 2.456 52 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 52 L C 1.186 178.063 176.870 0.013 0.000 1.148 52 L CA 0.469 55.262 54.840 -0.079 0.000 0.825 52 L CB -0.662 41.339 42.059 -0.097 0.000 0.937 52 L HN 0.325 nan 8.230 nan 0.000 0.450 53 T N -3.220 111.248 114.554 -0.142 0.000 2.937 53 T HA 0.254 4.604 4.350 -0.000 0.000 0.283 53 T C 0.369 174.998 174.700 -0.118 0.000 1.012 53 T CA -0.809 61.212 62.100 -0.130 0.000 0.997 53 T CB 1.570 70.325 68.868 -0.189 0.000 1.136 53 T HN 0.167 nan 8.240 nan 0.000 0.551 54 N N 1.181 119.808 118.700 -0.122 0.000 2.599 54 N HA 0.177 4.917 4.740 -0.000 0.000 0.309 54 N C -0.519 174.929 175.510 -0.102 0.000 1.743 54 N CA -0.472 52.521 53.050 -0.095 0.000 0.918 54 N CB -0.241 38.203 38.487 -0.071 0.000 1.339 54 N HN 0.604 nan 8.380 nan 0.000 0.493 55 L N -0.158 120.990 121.223 -0.126 0.000 2.456 55 L HA 0.326 4.666 4.340 -0.000 0.000 0.257 55 L C 0.911 177.759 176.870 -0.037 0.000 1.162 55 L CA -0.763 54.015 54.840 -0.104 0.000 0.808 55 L CB 0.509 42.480 42.059 -0.148 0.000 1.136 55 L HN 0.121 nan 8.230 nan 0.000 0.466 56 E N 2.332 122.538 120.200 0.010 0.000 2.398 56 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 56 E C -2.259 174.366 176.600 0.042 0.000 1.046 56 E CA -1.308 55.110 56.400 0.030 0.000 0.908 56 E CB 0.389 30.122 29.700 0.055 0.000 0.963 56 E HN 0.153 nan 8.360 nan 0.000 0.431 57 P HA 0.105 nan 4.420 nan 0.000 0.268 57 P C 0.402 177.740 177.300 0.063 0.000 1.205 57 P CA 0.667 63.785 63.100 0.031 0.000 0.771 57 P CB 0.852 32.561 31.700 0.016 0.000 0.858 58 G N 2.403 111.246 108.800 0.073 0.000 2.195 58 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 58 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 58 G C 0.828 175.817 174.900 0.149 0.000 0.984 58 G CA 0.055 45.215 45.100 0.100 0.000 0.633 58 G HN 0.557 nan 8.290 nan 0.000 0.525 59 E N -0.569 119.739 120.200 0.181 0.000 2.340 59 E HA 0.272 4.622 4.350 -0.000 0.000 0.194 59 E C 1.059 177.854 176.600 0.325 0.000 0.996 59 E CA -0.082 56.494 56.400 0.294 0.000 0.869 59 E CB 0.388 30.298 29.700 0.351 0.000 0.835 59 E HN 0.474 nan 8.360 nan 0.000 0.493 60 L N 1.311 122.674 121.223 0.234 0.000 2.350 60 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 60 L C -0.647 176.416 176.870 0.322 0.000 1.099 60 L CA -0.530 54.464 54.840 0.256 0.000 0.808 60 L CB 0.686 42.798 42.059 0.088 0.000 1.149 60 L HN -0.034 nan 8.230 nan 0.000 0.442 61 F N 3.803 123.871 119.950 0.197 0.000 2.493 61 F HA 0.582 5.109 4.527 -0.000 0.000 0.329 61 F C -0.872 175.060 175.800 0.220 0.000 1.126 61 F CA -0.624 57.481 58.000 0.176 0.000 0.937 61 F CB 1.497 40.606 39.000 0.182 0.000 1.146 61 F HN -0.016 nan 8.300 nan 0.000 0.442 62 V N 5.578 125.381 119.914 -0.186 0.000 2.540 62 V HA 0.343 4.463 4.120 -0.000 0.000 0.302 62 V C -1.188 174.897 176.094 -0.014 0.000 1.035 62 V CA -0.707 61.602 62.300 0.014 0.000 0.873 62 V CB 1.533 33.344 31.823 -0.019 0.000 0.992 62 V HN 0.783 nan 8.190 nan 0.000 0.428 63 H N 5.183 124.288 119.070 0.060 0.000 2.538 63 H HA 0.746 5.302 4.556 -0.000 0.000 0.353 63 H C -0.644 174.764 175.328 0.133 0.000 1.109 63 H CA -0.744 55.329 56.048 0.041 0.000 1.192 63 H CB 1.229 31.021 29.762 0.049 0.000 1.555 63 H HN 0.588 nan 8.280 nan 0.000 0.518 64 R N 3.624 123.871 120.500 -0.422 0.000 2.686 64 R HA 0.410 4.750 4.340 -0.000 0.000 0.283 64 R C -1.037 174.971 176.300 -0.487 0.000 0.978 64 R CA -1.095 54.815 56.100 -0.318 0.000 0.897 64 R CB 1.778 32.030 30.300 -0.081 0.000 1.192 64 R HN 0.933 nan 8.270 nan 0.000 0.457 65 N N -1.805 116.745 118.700 -0.250 0.000 3.020 65 N HA 0.140 4.880 4.740 -0.000 0.000 0.248 65 N C -1.292 174.235 175.510 0.027 0.000 1.480 65 N CA -0.895 52.070 53.050 -0.142 0.000 0.874 65 N CB 0.882 39.354 38.487 -0.024 0.000 1.433 65 N HN 0.160 nan 8.380 nan 0.000 0.530 66 V N 0.706 120.627 119.914 0.011 0.000 2.450 66 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 66 V C 1.130 177.441 176.094 0.362 0.000 1.019 66 V CA 0.877 63.263 62.300 0.144 0.000 1.062 66 V CB -0.446 31.405 31.823 0.048 0.000 0.979 66 V HN 1.269 nan 8.190 nan 0.000 0.477 67 A N 5.440 128.403 122.820 0.239 0.000 2.887 67 A HA -0.204 4.116 4.320 -0.000 0.000 0.257 67 A C 0.896 178.583 177.584 0.172 0.000 1.372 67 A CA 0.759 52.908 52.037 0.186 0.000 0.879 67 A CB -2.180 16.913 19.000 0.154 0.000 1.082 67 A HN 2.045 nan 8.150 nan 0.000 0.703 68 N N -1.939 116.874 118.700 0.188 0.000 2.688 68 N HA -0.229 4.511 4.740 -0.000 0.000 0.258 68 N C -0.318 175.263 175.510 0.118 0.000 1.016 68 N CA 1.495 54.627 53.050 0.137 0.000 0.747 68 N CB -1.583 36.958 38.487 0.090 0.000 0.895 68 N HN 0.924 nan 8.380 nan 0.000 0.543 69 Q N 0.032 119.934 119.800 0.169 0.000 2.230 69 Q HA 0.534 4.874 4.340 -0.000 0.000 0.248 69 Q C -0.115 175.904 176.000 0.032 0.000 0.915 69 Q CA -0.719 55.098 55.803 0.023 0.000 0.900 69 Q CB 2.186 30.808 28.738 -0.193 0.000 1.229 69 Q HN 0.242 nan 8.270 nan 0.000 0.439 70 V N 4.334 124.203 119.914 -0.074 0.000 2.250 70 V HA 0.287 4.407 4.120 -0.000 0.000 0.268 70 V C -0.239 175.690 176.094 -0.274 0.000 1.043 70 V CA -0.311 61.926 62.300 -0.104 0.000 0.814 70 V CB 0.406 32.191 31.823 -0.063 0.000 1.072 70 V HN 0.639 nan 8.190 nan 0.000 0.451 71 I N 3.658 124.005 120.570 -0.372 0.000 2.474 71 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 71 I C 1.584 177.468 176.117 -0.387 0.000 1.048 71 I CA -0.373 60.578 61.300 -0.581 0.000 1.383 71 I CB 0.958 38.504 38.000 -0.757 0.000 1.412 71 I HN 0.573 nan 8.210 nan 0.000 0.531 72 H N 3.271 122.210 119.070 -0.219 0.000 2.543 72 H HA -0.048 4.508 4.556 -0.000 0.000 0.286 72 H C 1.018 176.251 175.328 -0.158 0.000 1.037 72 H CA 1.327 57.278 56.048 -0.161 0.000 1.250 72 H CB -0.289 29.399 29.762 -0.122 0.000 1.373 72 H HN 0.640 nan 8.280 nan 0.000 0.580 73 T N -1.976 112.541 114.554 -0.062 0.000 3.442 73 T HA 0.089 4.439 4.350 -0.000 0.000 0.295 73 T C -0.223 174.451 174.700 -0.044 0.000 1.007 73 T CA -0.631 61.434 62.100 -0.059 0.000 0.962 73 T CB 0.162 69.037 68.868 0.011 0.000 1.187 73 T HN -0.036 nan 8.240 nan 0.000 0.490 74 D N 0.527 120.886 120.400 -0.068 0.000 2.412 74 D HA 0.390 5.030 4.640 -0.000 0.000 0.224 74 D C 0.511 176.823 176.300 0.020 0.000 1.093 74 D CA -1.237 52.787 54.000 0.041 0.000 0.850 74 D CB 0.179 41.021 40.800 0.070 0.000 1.046 74 D HN 0.091 nan 8.370 nan 0.000 0.507 75 F N 2.634 122.606 119.950 0.037 0.000 2.161 75 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 75 F C 2.255 178.056 175.800 0.001 0.000 1.089 75 F CA 1.046 59.056 58.000 0.017 0.000 1.282 75 F CB -0.115 38.897 39.000 0.020 0.000 1.010 75 F HN 0.435 nan 8.300 nan 0.000 0.485 76 N N -0.033 118.779 118.700 0.186 0.000 2.062 76 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 76 N C 2.203 177.656 175.510 -0.094 0.000 1.042 76 N CA 1.824 54.922 53.050 0.080 0.000 0.845 76 N CB -1.084 37.470 38.487 0.112 0.000 1.024 76 N HN 0.353 nan 8.380 nan 0.000 0.424 77 C N 0.760 119.980 119.300 -0.133 0.000 2.432 77 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 77 C C 2.922 177.809 174.990 -0.172 0.000 1.249 77 C CA 0.455 59.271 59.018 -0.336 0.000 1.725 77 C CB -1.427 26.265 27.740 -0.079 0.000 2.028 77 C HN 0.537 nan 8.230 nan 0.000 0.477 78 L N 0.566 121.731 121.223 -0.096 0.000 2.083 78 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 78 L C 2.826 179.673 176.870 -0.038 0.000 1.083 78 L CA 1.750 56.536 54.840 -0.091 0.000 0.752 78 L CB -0.711 41.254 42.059 -0.157 0.000 0.899 78 L HN 0.371 nan 8.230 nan 0.000 0.433 79 S N -0.473 115.230 115.700 0.004 0.000 2.370 79 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 79 S C 1.992 176.656 174.600 0.108 0.000 1.033 79 S CA 1.340 59.587 58.200 0.077 0.000 1.011 79 S CB -0.183 63.082 63.200 0.108 0.000 0.852 79 S HN 0.192 nan 8.310 nan 0.000 0.457 80 V N 1.133 121.080 119.914 0.055 0.000 2.270 80 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 80 V C 2.313 178.568 176.094 0.268 0.000 1.043 80 V CA 1.393 63.805 62.300 0.186 0.000 1.014 80 V CB -0.826 31.001 31.823 0.007 0.000 0.645 80 V HN 0.326 nan 8.190 nan 0.000 0.447 81 V N -0.378 119.604 119.914 0.113 0.000 2.252 81 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 81 V C 2.587 178.707 176.094 0.042 0.000 1.056 81 V CA 2.270 64.614 62.300 0.073 0.000 1.022 81 V CB -0.719 31.100 31.823 -0.008 0.000 0.641 81 V HN 0.540 nan 8.190 nan 0.000 0.445 82 Q N -1.133 118.685 119.800 0.030 0.000 2.096 82 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 82 Q C 2.197 178.215 176.000 0.029 0.000 0.982 82 Q CA 2.376 58.183 55.803 0.006 0.000 0.850 82 Q CB -0.343 28.406 28.738 0.018 0.000 0.901 82 Q HN 0.796 nan 8.270 nan 0.000 0.422 83 Y N 0.293 120.586 120.300 -0.011 0.000 2.274 83 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 83 Y C 2.077 177.873 175.900 -0.173 0.000 1.145 83 Y CA 1.453 59.526 58.100 -0.046 0.000 1.203 83 Y CB -0.207 38.284 38.460 0.052 0.000 0.984 83 Y HN 0.167 nan 8.280 nan 0.000 0.533 84 A N -0.971 121.820 122.820 -0.047 0.000 1.854 84 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 84 A C 2.283 179.744 177.584 -0.205 0.000 1.192 84 A CA 1.920 53.833 52.037 -0.206 0.000 0.611 84 A CB -1.203 17.798 19.000 0.001 0.000 0.832 84 A HN 0.257 nan 8.150 nan 0.000 0.442 85 V N 0.460 120.289 119.914 -0.141 0.000 2.323 85 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 85 V C 2.094 178.084 176.094 -0.174 0.000 1.041 85 V CA 2.311 64.517 62.300 -0.156 0.000 1.025 85 V CB -0.757 30.970 31.823 -0.160 0.000 0.656 85 V HN 0.475 nan 8.190 nan 0.000 0.451 86 D N -0.361 119.934 120.400 -0.176 0.000 2.202 86 D HA -0.025 4.615 4.640 -0.000 0.000 0.214 86 D C 2.127 178.292 176.300 -0.225 0.000 0.967 86 D CA 1.047 54.945 54.000 -0.170 0.000 0.871 86 D CB -0.202 40.520 40.800 -0.130 0.000 1.020 86 D HN 0.253 nan 8.370 nan 0.000 0.474 87 V N 0.813 120.521 119.914 -0.343 0.000 2.300 87 V HA -0.056 4.064 4.120 -0.000 0.000 0.241 87 V C 2.410 178.233 176.094 -0.451 0.000 1.034 87 V CA 0.924 62.950 62.300 -0.457 0.000 1.021 87 V CB -0.354 30.992 31.823 -0.795 0.000 0.662 87 V HN 0.124 nan 8.190 nan 0.000 0.458 88 L N -0.139 120.753 121.223 -0.552 0.000 2.478 88 L HA 0.055 4.395 4.340 -0.000 0.000 0.223 88 L C 0.905 177.602 176.870 -0.289 0.000 1.140 88 L CA 0.326 54.913 54.840 -0.421 0.000 0.842 88 L CB -0.254 41.503 42.059 -0.503 0.000 0.953 88 L HN 0.314 nan 8.230 nan 0.000 0.452 89 K N 0.387 120.637 120.400 -0.250 0.000 3.035 89 K HA -0.184 4.136 4.320 -0.000 0.000 0.262 89 K C 0.022 176.524 176.600 -0.162 0.000 1.024 89 K CA 0.730 56.909 56.287 -0.180 0.000 0.748 89 K CB -2.366 30.047 32.500 -0.145 0.000 1.247 89 K HN 0.352 nan 8.250 nan 0.000 0.482 90 I N 0.903 121.369 120.570 -0.173 0.000 2.754 90 I HA -0.088 4.082 4.170 -0.000 0.000 0.285 90 I C 1.567 177.601 176.117 -0.137 0.000 1.166 90 I CA 0.653 61.873 61.300 -0.132 0.000 1.417 90 I CB 0.339 38.290 38.000 -0.082 0.000 1.382 90 I HN 0.163 nan 8.210 nan 0.000 0.588 91 E N 3.616 123.698 120.200 -0.197 0.000 2.562 91 E HA 0.169 4.519 4.350 -0.000 0.000 0.214 91 E C -0.670 175.588 176.600 -0.570 0.000 0.979 91 E CA 0.030 56.217 56.400 -0.355 0.000 1.002 91 E CB 0.526 29.975 29.700 -0.418 0.000 1.048 91 E HN 0.521 nan 8.360 nan 0.000 0.488 92 H N 0.283 119.346 119.070 -0.011 0.000 2.782 92 H HA 0.406 4.962 4.556 -0.000 0.000 0.347 92 H C -0.640 174.794 175.328 0.178 0.000 1.038 92 H CA -0.565 55.558 56.048 0.126 0.000 1.255 92 H CB 1.727 31.585 29.762 0.160 0.000 1.623 92 H HN -0.062 nan 8.280 nan 0.000 0.525 93 I N 4.364 125.098 120.570 0.274 0.000 2.406 93 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 93 I C -0.060 176.153 176.117 0.159 0.000 0.999 93 I CA -0.581 60.844 61.300 0.209 0.000 1.124 93 I CB 1.697 39.756 38.000 0.098 0.000 1.289 93 I HN 0.308 nan 8.210 nan 0.000 0.441 94 I N 6.896 127.537 120.570 0.119 0.000 2.354 94 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 94 I C -0.254 175.723 176.117 -0.235 0.000 0.989 94 I CA -0.374 60.859 61.300 -0.112 0.000 1.188 94 I CB 1.459 39.430 38.000 -0.048 0.000 1.342 94 I HN 0.374 nan 8.210 nan 0.000 0.457 95 I N 5.932 126.343 120.570 -0.265 0.000 2.312 95 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 95 I C -0.376 175.565 176.117 -0.294 0.000 1.008 95 I CA -0.339 60.805 61.300 -0.260 0.000 1.226 95 I CB 1.320 39.249 38.000 -0.119 0.000 1.371 95 I HN 0.573 nan 8.210 nan 0.000 0.468 96 C N 6.449 125.474 119.300 -0.458 0.000 2.264 96 C HA 0.784 5.244 4.460 -0.000 0.000 0.324 96 C C 0.785 175.786 174.990 0.019 0.000 1.267 96 C CA -0.192 58.685 59.018 -0.235 0.000 1.618 96 C CB -0.514 26.862 27.740 -0.606 0.000 2.278 96 C HN 0.940 nan 8.230 nan 0.000 0.499 97 G N 3.579 112.471 108.800 0.153 0.000 2.552 97 G HA2 0.749 4.709 3.960 -0.000 0.000 0.318 97 G HA3 0.749 4.709 3.960 -0.000 0.000 0.318 97 G C -1.118 173.984 174.900 0.337 0.000 1.240 97 G CA -0.376 44.849 45.100 0.208 0.000 1.002 97 G HN 1.049 nan 8.290 nan 0.000 0.493 98 H N -3.077 116.061 119.070 0.114 0.000 3.037 98 H HA 0.650 5.206 4.556 -0.000 0.000 0.355 98 H C -0.075 175.280 175.328 0.044 0.000 1.263 98 H CA -0.569 55.550 56.048 0.118 0.000 1.129 98 H CB 1.061 30.938 29.762 0.192 0.000 1.861 98 H HN 0.679 nan 8.280 nan 0.000 0.546 99 T N -0.365 114.188 114.554 -0.002 0.000 2.868 99 T HA 0.103 4.453 4.350 -0.000 0.000 0.292 99 T C 0.618 175.274 174.700 -0.074 0.000 1.028 99 T CA -0.124 61.928 62.100 -0.079 0.000 1.059 99 T CB 0.408 69.251 68.868 -0.041 0.000 0.991 99 T HN 1.057 nan 8.240 nan 0.000 0.531 100 N N -0.296 118.381 118.700 -0.038 0.000 2.696 100 N HA -0.206 4.534 4.740 -0.000 0.000 0.256 100 N C -0.721 174.811 175.510 0.037 0.000 1.031 100 N CA 0.039 53.172 53.050 0.137 0.000 0.730 100 N CB -1.157 37.410 38.487 0.133 0.000 0.894 100 N HN 0.852 nan 8.380 nan 0.000 0.544 101 C N 0.805 119.953 119.300 -0.254 0.000 2.281 101 C HA 0.621 5.081 4.460 -0.000 0.000 0.325 101 C C 2.117 177.060 174.990 -0.079 0.000 1.282 101 C CA 0.168 58.976 59.018 -0.350 0.000 1.640 101 C CB 0.213 27.525 27.740 -0.713 0.000 2.288 101 C HN 0.608 nan 8.230 nan 0.000 0.507 102 G N 4.091 112.960 108.800 0.115 0.000 2.442 102 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.219 102 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.219 102 G C 1.565 176.521 174.900 0.093 0.000 1.141 102 G CA 1.165 46.361 45.100 0.161 0.000 0.763 102 G HN 1.119 nan 8.290 nan 0.000 0.554 103 G N 1.115 109.952 108.800 0.061 0.000 2.446 103 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 103 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 103 G C 1.666 176.570 174.900 0.006 0.000 1.168 103 G CA 0.962 46.106 45.100 0.073 0.000 0.771 103 G HN 0.352 nan 8.290 nan 0.000 0.551 104 I N 0.432 120.930 120.570 -0.121 0.000 2.233 104 I HA -0.089 4.081 4.170 -0.000 0.000 0.243 104 I C 2.536 178.524 176.117 -0.215 0.000 1.093 104 I CA 1.104 62.277 61.300 -0.213 0.000 1.380 104 I CB -1.285 36.501 38.000 -0.358 0.000 1.067 104 I HN 0.200 nan 8.210 nan 0.000 0.413 105 H N 1.220 120.241 119.070 -0.083 0.000 2.319 105 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 105 H C 2.331 177.629 175.328 -0.051 0.000 1.097 105 H CA 1.761 57.760 56.048 -0.082 0.000 1.285 105 H CB -0.461 29.269 29.762 -0.054 0.000 1.368 105 H HN 0.317 nan 8.280 nan 0.000 0.495 106 A N 1.359 124.246 122.820 0.112 0.000 1.883 106 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 106 A C 2.756 180.385 177.584 0.075 0.000 1.186 106 A CA 2.134 54.224 52.037 0.088 0.000 0.624 106 A CB -1.038 18.019 19.000 0.095 0.000 0.822 106 A HN 0.458 nan 8.150 nan 0.000 0.444 107 A N -0.855 121.999 122.820 0.056 0.000 1.986 107 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 107 A C 2.217 179.853 177.584 0.086 0.000 1.171 107 A CA 2.045 54.129 52.037 0.077 0.000 0.640 107 A CB -0.521 18.513 19.000 0.057 0.000 0.811 107 A HN 0.576 nan 8.150 nan 0.000 0.451 108 M N -0.963 118.586 119.600 -0.085 0.000 2.435 108 M HA 0.175 4.655 4.480 -0.000 0.000 0.265 108 M C 1.296 177.614 176.300 0.028 0.000 1.104 108 M CA 0.382 55.514 55.300 -0.281 0.000 1.140 108 M CB -0.183 32.031 32.600 -0.642 0.000 1.372 108 M HN 0.402 nan 8.290 nan 0.000 0.456 109 A N 0.509 123.363 122.820 0.056 0.000 2.327 109 A HA 0.035 4.355 4.320 -0.000 0.000 0.255 109 A C 0.296 177.959 177.584 0.132 0.000 1.099 109 A CA 0.019 52.110 52.037 0.090 0.000 0.801 109 A CB 0.115 19.156 19.000 0.067 0.000 1.062 109 A HN 0.257 nan 8.150 nan 0.000 0.496 110 D N -0.760 119.708 120.400 0.113 0.000 2.463 110 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 110 D C 0.117 176.468 176.300 0.085 0.000 1.174 110 D CA 0.182 54.250 54.000 0.114 0.000 0.829 110 D CB -0.166 40.697 40.800 0.104 0.000 0.993 110 D HN 0.463 nan 8.370 nan 0.000 0.497 111 K N 0.417 120.863 120.400 0.077 0.000 2.164 111 K HA 0.271 4.591 4.320 -0.000 0.000 0.258 111 K C -1.053 175.583 176.600 0.061 0.000 0.951 111 K CA -0.746 55.578 56.287 0.061 0.000 0.844 111 K CB 1.333 33.864 32.500 0.052 0.000 1.099 111 K HN -0.175 nan 8.250 nan 0.000 0.435 112 D N 3.651 124.082 120.400 0.051 0.000 2.295 112 D HA 0.170 4.810 4.640 -0.000 0.000 0.248 112 D C -0.213 176.114 176.300 0.045 0.000 1.154 112 D CA -0.145 53.884 54.000 0.049 0.000 0.857 112 D CB 0.582 41.407 40.800 0.042 0.000 1.117 112 D HN 0.429 nan 8.370 nan 0.000 0.468 113 L N 3.724 124.977 121.223 0.051 0.000 3.288 113 L HA 0.402 4.742 4.340 -0.000 0.000 0.293 113 L C 1.406 178.304 176.870 0.046 0.000 1.294 113 L CA -0.427 54.441 54.840 0.047 0.000 1.006 113 L CB -0.100 41.992 42.059 0.054 0.000 1.407 113 L HN 0.730 nan 8.230 nan 0.000 0.592 114 G N 0.850 109.677 108.800 0.045 0.000 2.611 114 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.301 114 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.301 114 G C 0.654 175.589 174.900 0.058 0.000 1.233 114 G CA 0.323 45.449 45.100 0.043 0.000 0.993 114 G HN 0.085 nan 8.290 nan 0.000 0.553 115 L N 1.070 122.325 121.223 0.053 0.000 2.081 115 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 115 L C 3.046 179.985 176.870 0.115 0.000 1.080 115 L CA 2.151 57.036 54.840 0.075 0.000 0.754 115 L CB -1.025 41.063 42.059 0.048 0.000 0.893 115 L HN 0.565 nan 8.230 nan 0.000 0.433 116 I N -0.575 120.048 120.570 0.089 0.000 2.248 116 I HA -0.379 3.791 4.170 -0.000 0.000 0.248 116 I C 2.042 178.276 176.117 0.196 0.000 1.107 116 I CA 1.527 62.906 61.300 0.132 0.000 1.373 116 I CB -0.577 37.475 38.000 0.087 0.000 1.055 116 I HN 0.370 nan 8.210 nan 0.000 0.418 117 N N 1.110 119.892 118.700 0.136 0.000 2.104 117 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 117 N C 1.540 177.125 175.510 0.124 0.000 1.024 117 N CA 1.493 54.614 53.050 0.119 0.000 0.853 117 N CB -0.286 38.250 38.487 0.082 0.000 1.008 117 N HN 0.403 nan 8.380 nan 0.000 0.424 118 N N -0.350 118.436 118.700 0.143 0.000 2.166 118 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 118 N C 1.392 177.029 175.510 0.211 0.000 1.019 118 N CA 0.820 53.952 53.050 0.137 0.000 0.856 118 N CB -0.250 38.333 38.487 0.160 0.000 0.993 118 N HN 0.494 nan 8.380 nan 0.000 0.426 119 W N 2.099 123.455 121.300 0.092 0.000 2.388 119 W HA 0.008 4.668 4.660 -0.000 0.000 0.294 119 W C 1.211 177.817 176.519 0.144 0.000 1.212 119 W CA 0.616 58.042 57.345 0.135 0.000 1.271 119 W CB 0.050 29.562 29.460 0.086 0.000 1.126 119 W HN 0.009 nan 8.180 nan 0.000 0.535 120 L N 0.455 121.806 121.223 0.213 0.000 2.592 120 L HA -0.048 4.292 4.340 -0.000 0.000 0.227 120 L C 2.231 179.116 176.870 0.024 0.000 1.127 120 L CA -0.174 54.730 54.840 0.108 0.000 0.884 120 L CB -0.566 41.591 42.059 0.162 0.000 1.065 120 L HN -0.081 nan 8.230 nan 0.000 0.457 121 L N -0.584 120.617 121.223 -0.038 0.000 2.141 121 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 121 L C 2.738 179.467 176.870 -0.236 0.000 1.094 121 L CA 0.883 55.630 54.840 -0.155 0.000 0.763 121 L CB -0.390 41.545 42.059 -0.206 0.000 0.908 121 L HN 0.403 nan 8.230 nan 0.000 0.437 122 H N -0.468 118.511 119.070 -0.151 0.000 2.321 122 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 122 H C 2.306 177.568 175.328 -0.110 0.000 1.087 122 H CA 1.469 57.412 56.048 -0.174 0.000 1.319 122 H CB 0.118 29.703 29.762 -0.295 0.000 1.379 122 H HN 0.251 nan 8.280 nan 0.000 0.501 123 I N 1.036 121.621 120.570 0.024 0.000 2.226 123 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 123 I C 2.441 178.636 176.117 0.129 0.000 1.100 123 I CA 1.024 62.360 61.300 0.061 0.000 1.374 123 I CB -0.729 37.300 38.000 0.049 0.000 1.057 123 I HN 0.192 nan 8.210 nan 0.000 0.413 124 R N 0.595 121.152 120.500 0.095 0.000 2.120 124 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 124 R C 1.828 178.079 176.300 -0.083 0.000 1.123 124 R CA 1.305 57.490 56.100 0.142 0.000 0.975 124 R CB -0.248 30.043 30.300 -0.015 0.000 0.866 124 R HN 0.389 nan 8.270 nan 0.000 0.446 125 D N 0.794 121.099 120.400 -0.158 0.000 2.097 125 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 125 D C 1.869 178.234 176.300 0.108 0.000 0.989 125 D CA 1.146 55.070 54.000 -0.127 0.000 0.827 125 D CB -0.175 40.563 40.800 -0.104 0.000 0.966 125 D HN 0.188 nan 8.370 nan 0.000 0.456 126 I N -0.039 120.638 120.570 0.179 0.000 2.264 126 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 126 I C 2.278 178.669 176.117 0.455 0.000 1.111 126 I CA 0.707 62.189 61.300 0.304 0.000 1.382 126 I CB -0.194 37.957 38.000 0.252 0.000 1.060 126 I HN 0.138 nan 8.210 nan 0.000 0.418 127 W N 1.598 123.038 121.300 0.234 0.000 2.363 127 W HA -0.225 4.435 4.660 -0.000 0.000 0.296 127 W C 2.037 178.785 176.519 0.382 0.000 1.212 127 W CA 1.289 58.807 57.345 0.288 0.000 1.260 127 W CB -0.629 29.001 29.460 0.282 0.000 1.131 127 W HN 0.058 nan 8.180 nan 0.000 0.530 128 F N 0.918 120.877 119.950 0.016 0.000 2.187 128 F HA -0.013 4.514 4.527 0.000 0.000 0.295 128 F C 2.519 178.281 175.800 -0.064 0.000 1.091 128 F CA 1.717 59.627 58.000 -0.150 0.000 1.308 128 F CB -1.501 37.406 39.000 -0.155 0.000 1.030 128 F HN -0.162 nan 8.300 nan 0.000 0.487 129 K N -0.502 119.995 120.400 0.162 0.000 2.173 129 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 129 K C 0.926 177.365 176.600 -0.270 0.000 1.046 129 K CA 1.744 57.984 56.287 -0.078 0.000 0.929 129 K CB -0.190 32.230 32.500 -0.133 0.000 0.720 129 K HN 0.349 nan 8.250 nan 0.000 0.453 130 H N -1.757 117.404 119.070 0.152 0.000 2.512 130 H HA 0.139 4.695 4.556 -0.000 0.000 0.276 130 H C 1.377 176.788 175.328 0.139 0.000 1.126 130 H CA 0.315 56.446 56.048 0.137 0.000 1.060 130 H CB 0.888 30.733 29.762 0.138 0.000 1.646 130 H HN 0.370 nan 8.280 nan 0.000 0.571 131 G N 0.830 109.714 108.800 0.139 0.000 2.469 131 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.219 131 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.219 131 G C 1.492 176.435 174.900 0.072 0.000 1.150 131 G CA 1.378 46.497 45.100 0.033 0.000 0.763 131 G HN 0.474 nan 8.290 nan 0.000 0.561 132 H N 0.109 119.183 119.070 0.006 0.000 2.290 132 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 132 H C 2.360 177.714 175.328 0.043 0.000 1.087 132 H CA 1.837 57.891 56.048 0.010 0.000 1.291 132 H CB -0.297 29.466 29.762 0.002 0.000 1.369 132 H HN 0.241 nan 8.280 nan 0.000 0.492 133 L N 0.148 121.440 121.223 0.115 0.000 2.012 133 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 133 L C 2.116 179.000 176.870 0.023 0.000 1.073 133 L CA 1.711 56.585 54.840 0.057 0.000 0.748 133 L CB -0.797 41.347 42.059 0.142 0.000 0.891 133 L HN 0.429 nan 8.230 nan 0.000 0.431 134 L N -0.561 120.722 121.223 0.100 0.000 2.156 134 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 134 L C 2.537 179.458 176.870 0.085 0.000 1.095 134 L CA 1.008 55.922 54.840 0.124 0.000 0.770 134 L CB -1.246 40.972 42.059 0.266 0.000 0.914 134 L HN 0.429 nan 8.230 nan 0.000 0.439 135 G N 0.179 109.001 108.800 0.037 0.000 2.446 135 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 135 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 135 G C 1.652 176.517 174.900 -0.058 0.000 1.168 135 G CA 0.740 45.830 45.100 -0.016 0.000 0.771 135 G HN 0.295 nan 8.290 nan 0.000 0.551 136 K N -0.075 120.251 120.400 -0.124 0.000 2.001 136 K HA -0.020 4.300 4.320 -0.000 0.000 0.214 136 K C 1.224 177.798 176.600 -0.043 0.000 1.050 136 K CA 0.398 56.621 56.287 -0.107 0.000 0.934 136 K CB -0.517 31.903 32.500 -0.133 0.000 0.718 136 K HN 0.232 nan 8.250 nan 0.000 0.443 137 L N 1.424 122.634 121.223 -0.021 0.000 2.503 137 L HA -0.075 4.265 4.340 -0.000 0.000 0.287 137 L C 0.815 177.686 176.870 0.002 0.000 1.252 137 L CA -0.215 54.622 54.840 -0.005 0.000 0.835 137 L CB 0.161 42.224 42.059 0.005 0.000 1.099 137 L HN 0.157 nan 8.230 nan 0.000 0.516 138 S N 1.384 117.084 115.700 -0.000 0.000 2.564 138 S HA 0.150 4.620 4.470 -0.000 0.000 0.278 138 S C -1.384 173.219 174.600 0.006 0.000 1.333 138 S CA -1.298 56.903 58.200 0.002 0.000 1.048 138 S CB 1.139 64.338 63.200 -0.002 0.000 0.900 138 S HN 0.355 nan 8.310 nan 0.000 0.505 139 P HA -0.161 nan 4.420 nan 0.000 0.217 139 P C 0.750 178.051 177.300 0.002 0.000 1.151 139 P CA 1.388 64.497 63.100 0.014 0.000 0.849 139 P CB 0.080 31.790 31.700 0.017 0.000 0.787 140 E N -0.250 119.950 120.200 -0.001 0.000 2.047 140 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 140 E C 1.532 178.130 176.600 -0.004 0.000 0.987 140 E CA 1.023 57.422 56.400 -0.002 0.000 0.799 140 E CB -0.893 28.805 29.700 -0.004 0.000 0.752 140 E HN 0.142 nan 8.360 nan 0.000 0.449 141 K N 0.791 121.186 120.400 -0.008 0.000 2.589 141 K HA 0.052 4.372 4.320 -0.000 0.000 0.192 141 K C 1.624 178.208 176.600 -0.026 0.000 1.029 141 K CA 0.326 56.604 56.287 -0.014 0.000 1.031 141 K CB 0.024 32.517 32.500 -0.012 0.000 0.821 141 K HN 0.074 nan 8.250 nan 0.000 0.502 142 R N 0.530 121.011 120.500 -0.033 0.000 2.075 142 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 142 R C 2.115 178.346 176.300 -0.114 0.000 1.114 142 R CA 1.065 57.130 56.100 -0.059 0.000 0.972 142 R CB -0.090 30.174 30.300 -0.061 0.000 0.869 142 R HN 0.154 nan 8.270 nan 0.000 0.437 143 A N 1.158 123.909 122.820 -0.115 0.000 1.883 143 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 143 A C 1.555 179.040 177.584 -0.166 0.000 1.186 143 A CA 2.094 54.021 52.037 -0.183 0.000 0.624 143 A CB -0.563 18.364 19.000 -0.122 0.000 0.822 143 A HN 0.290 nan 8.150 nan 0.000 0.444 144 D N -1.396 118.946 120.400 -0.097 0.000 2.183 144 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 144 D C 1.808 178.067 176.300 -0.068 0.000 0.969 144 D CA 1.420 55.373 54.000 -0.079 0.000 0.842 144 D CB -0.271 40.501 40.800 -0.046 0.000 0.957 144 D HN 0.397 nan 8.370 nan 0.000 0.484 145 M N 0.288 119.851 119.600 -0.062 0.000 2.099 145 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 145 M C 1.736 177.996 176.300 -0.066 0.000 1.067 145 M CA 1.064 56.333 55.300 -0.051 0.000 1.124 145 M CB -0.516 32.065 32.600 -0.032 0.000 1.353 145 M HN 0.030 nan 8.290 nan 0.000 0.410 146 L N -0.209 120.962 121.223 -0.087 0.000 2.131 146 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 146 L C 1.996 178.815 176.870 -0.085 0.000 1.092 146 L CA 2.067 56.855 54.840 -0.086 0.000 0.759 146 L CB -1.319 40.652 42.059 -0.147 0.000 0.903 146 L HN 0.413 nan 8.230 nan 0.000 0.435 147 T N -0.629 113.860 114.554 -0.107 0.000 2.746 147 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 147 T C 1.913 176.591 174.700 -0.036 0.000 1.039 147 T CA 1.590 63.637 62.100 -0.089 0.000 1.142 147 T CB -0.083 68.714 68.868 -0.119 0.000 0.866 147 T HN 0.356 nan 8.240 nan 0.000 0.444 148 K N 0.497 120.877 120.400 -0.034 0.000 2.025 148 K HA 0.079 4.399 4.320 -0.000 0.000 0.207 148 K C 2.292 178.873 176.600 -0.032 0.000 1.049 148 K CA 1.015 57.295 56.287 -0.011 0.000 0.933 148 K CB -0.340 32.153 32.500 -0.012 0.000 0.714 148 K HN 0.299 nan 8.250 nan 0.000 0.438 149 I N 1.796 122.318 120.570 -0.080 0.000 2.194 149 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 149 I C 2.318 178.411 176.117 -0.041 0.000 1.093 149 I CA 1.210 62.426 61.300 -0.140 0.000 1.355 149 I CB -0.414 37.429 38.000 -0.262 0.000 1.046 149 I HN 0.234 nan 8.210 nan 0.000 0.413 150 N N 0.897 119.592 118.700 -0.009 0.000 2.043 150 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 150 N C 1.802 177.339 175.510 0.046 0.000 1.037 150 N CA 1.609 54.677 53.050 0.030 0.000 0.851 150 N CB -0.392 38.102 38.487 0.012 0.000 1.027 150 N HN 0.089 nan 8.380 nan 0.000 0.422 151 V N 0.842 120.780 119.914 0.040 0.000 2.324 151 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 151 V C 2.390 178.528 176.094 0.072 0.000 1.060 151 V CA 2.001 64.331 62.300 0.050 0.000 1.042 151 V CB -1.208 30.651 31.823 0.060 0.000 0.650 151 V HN 0.527 nan 8.190 nan 0.000 0.450 152 A N -0.773 122.097 122.820 0.083 0.000 1.902 152 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 152 A C 2.212 179.970 177.584 0.290 0.000 1.181 152 A CA 1.743 53.872 52.037 0.153 0.000 0.623 152 A CB -0.413 18.625 19.000 0.063 0.000 0.818 152 A HN 0.542 nan 8.150 nan 0.000 0.443 153 E N -0.218 120.132 120.200 0.251 0.000 2.047 153 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 153 E C 2.258 178.968 176.600 0.184 0.000 0.987 153 E CA 1.120 57.693 56.400 0.289 0.000 0.799 153 E CB -0.358 29.480 29.700 0.231 0.000 0.752 153 E HN 0.594 nan 8.360 nan 0.000 0.449 154 Q N 0.440 120.302 119.800 0.103 0.000 2.084 154 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 154 Q C 2.476 178.507 176.000 0.050 0.000 0.978 154 Q CA 0.700 56.526 55.803 0.040 0.000 0.844 154 Q CB -0.729 28.016 28.738 0.013 0.000 0.898 154 Q HN 0.159 nan 8.270 nan 0.000 0.426 155 V N 0.454 120.418 119.914 0.083 0.000 2.392 155 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 155 V C 2.058 178.227 176.094 0.124 0.000 1.059 155 V CA 1.668 64.017 62.300 0.082 0.000 1.051 155 V CB -0.722 31.152 31.823 0.086 0.000 0.658 155 V HN 0.259 nan 8.190 nan 0.000 0.455 156 Y N 1.751 122.048 120.300 -0.005 0.000 2.242 156 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 156 Y C 2.471 178.327 175.900 -0.072 0.000 1.137 156 Y CA 1.597 59.623 58.100 -0.124 0.000 1.181 156 Y CB -0.325 37.869 38.460 -0.443 0.000 0.989 156 Y HN 0.342 nan 8.280 nan 0.000 0.527 157 N N 0.217 118.915 118.700 -0.004 0.000 2.039 157 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 157 N C 1.937 177.412 175.510 -0.059 0.000 1.044 157 N CA 1.433 54.478 53.050 -0.008 0.000 0.847 157 N CB -1.081 37.377 38.487 -0.048 0.000 1.030 157 N HN 0.367 nan 8.380 nan 0.000 0.422 158 L N 1.110 122.301 121.223 -0.054 0.000 2.021 158 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 158 L C 1.996 178.790 176.870 -0.127 0.000 1.074 158 L CA 2.097 56.891 54.840 -0.077 0.000 0.760 158 L CB -1.125 40.905 42.059 -0.048 0.000 0.889 158 L HN 0.254 nan 8.230 nan 0.000 0.433 159 G N -1.723 107.017 108.800 -0.099 0.000 2.484 159 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 159 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 159 G C 1.677 176.496 174.900 -0.135 0.000 1.130 159 G CA 0.457 45.514 45.100 -0.073 0.000 0.784 159 G HN 0.381 nan 8.290 nan 0.000 0.543 160 R N -0.270 120.098 120.500 -0.219 0.000 2.310 160 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 160 R C 0.616 176.803 176.300 -0.189 0.000 0.933 160 R CA -0.056 55.903 56.100 -0.236 0.000 1.054 160 R CB 0.063 30.151 30.300 -0.354 0.000 0.985 160 R HN 0.092 nan 8.270 nan 0.000 0.489 161 T N 0.514 114.962 114.554 -0.177 0.000 2.928 161 T HA -0.050 4.300 4.350 -0.000 0.000 0.305 161 T C 1.352 175.941 174.700 -0.185 0.000 1.035 161 T CA 0.219 62.217 62.100 -0.169 0.000 1.145 161 T CB 1.151 69.918 68.868 -0.169 0.000 0.963 161 T HN 0.333 nan 8.240 nan 0.000 0.545 162 S N 4.151 119.758 115.700 -0.155 0.000 2.382 162 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 162 S C 2.024 176.525 174.600 -0.166 0.000 1.027 162 S CA 0.927 59.042 58.200 -0.140 0.000 0.991 162 S CB -0.602 62.531 63.200 -0.112 0.000 0.823 162 S HN 0.725 nan 8.310 nan 0.000 0.469 163 I N 1.440 121.907 120.570 -0.171 0.000 2.087 163 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 163 I C 2.521 178.472 176.117 -0.277 0.000 1.054 163 I CA 1.522 62.711 61.300 -0.186 0.000 1.311 163 I CB -0.762 37.142 38.000 -0.160 0.000 1.024 163 I HN 0.208 nan 8.210 nan 0.000 0.402 164 V N 0.492 120.182 119.914 -0.373 0.000 2.255 164 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 164 V C 2.522 178.147 176.094 -0.782 0.000 1.038 164 V CA 1.629 63.525 62.300 -0.674 0.000 1.008 164 V CB -0.657 30.706 31.823 -0.767 0.000 0.645 164 V HN 0.323 nan 8.190 nan 0.000 0.449 165 K N 0.261 120.371 120.400 -0.483 0.000 2.077 165 K HA -0.240 4.080 4.320 -0.000 0.000 0.213 165 K C 2.340 178.885 176.600 -0.091 0.000 1.051 165 K CA 2.182 58.369 56.287 -0.165 0.000 0.929 165 K CB -0.633 31.817 32.500 -0.083 0.000 0.715 165 K HN 0.468 nan 8.250 nan 0.000 0.451 166 S N 0.601 116.214 115.700 -0.144 0.000 2.368 166 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 166 S C 2.123 176.667 174.600 -0.093 0.000 1.029 166 S CA 1.100 59.245 58.200 -0.092 0.000 0.988 166 S CB -0.205 62.936 63.200 -0.098 0.000 0.838 166 S HN 0.466 nan 8.310 nan 0.000 0.462 167 A N 1.535 124.237 122.820 -0.196 0.000 1.883 167 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 167 A C 1.902 179.467 177.584 -0.032 0.000 1.186 167 A CA 1.508 53.439 52.037 -0.176 0.000 0.624 167 A CB -0.925 17.889 19.000 -0.310 0.000 0.822 167 A HN 0.631 nan 8.150 nan 0.000 0.444 168 W N -0.424 120.842 121.300 -0.057 0.000 2.379 168 W HA -0.053 4.607 4.660 -0.000 0.000 0.307 168 W C 2.205 178.698 176.519 -0.044 0.000 1.200 168 W CA 0.978 58.292 57.345 -0.051 0.000 1.297 168 W CB -1.189 28.240 29.460 -0.052 0.000 1.140 168 W HN 0.536 nan 8.180 nan 0.000 0.507 169 E N 0.223 120.535 120.200 0.187 0.000 2.265 169 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 169 E C 1.812 178.443 176.600 0.053 0.000 0.996 169 E CA 1.086 57.543 56.400 0.096 0.000 0.832 169 E CB -0.016 29.716 29.700 0.054 0.000 0.756 169 E HN 0.263 nan 8.360 nan 0.000 0.491 170 R N -1.502 119.024 120.500 0.042 0.000 2.552 170 R HA 0.253 4.593 4.340 -0.000 0.000 0.314 170 R C 0.906 177.224 176.300 0.029 0.000 1.041 170 R CA 0.523 56.635 56.100 0.020 0.000 1.076 170 R CB 0.277 30.575 30.300 -0.004 0.000 1.290 170 R HN 0.082 nan 8.270 nan 0.000 0.563 171 G N 1.189 110.026 108.800 0.062 0.000 2.155 171 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.257 171 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.257 171 G C -0.046 174.888 174.900 0.057 0.000 0.983 171 G CA 0.669 45.804 45.100 0.058 0.000 0.676 171 G HN 0.613 nan 8.290 nan 0.000 0.528 172 Q N 0.157 119.992 119.800 0.057 0.000 2.394 172 Q HA 0.382 4.722 4.340 -0.000 0.000 0.248 172 Q C 0.327 176.380 176.000 0.090 0.000 0.992 172 Q CA -0.252 55.571 55.803 0.035 0.000 0.888 172 Q CB 0.417 29.146 28.738 -0.015 0.000 1.257 172 Q HN 0.288 nan 8.270 nan 0.000 0.462 173 K N 3.511 123.935 120.400 0.041 0.000 2.276 173 K HA 0.319 4.639 4.320 -0.000 0.000 0.285 173 K C -1.539 175.081 176.600 0.033 0.000 1.062 173 K CA -0.460 55.855 56.287 0.048 0.000 0.918 173 K CB 0.443 32.937 32.500 -0.010 0.000 1.055 173 K HN 0.466 nan 8.250 nan 0.000 0.477 174 L N 3.227 124.548 121.223 0.162 0.000 2.580 174 L HA 0.262 4.602 4.340 -0.000 0.000 0.266 174 L C -1.342 175.694 176.870 0.276 0.000 0.955 174 L CA -0.119 54.801 54.840 0.134 0.000 0.886 174 L CB 1.880 43.964 42.059 0.041 0.000 1.263 174 L HN 0.576 nan 8.230 nan 0.000 0.406 175 S N 5.080 120.841 115.700 0.102 0.000 2.454 175 S HA 0.816 5.286 4.470 -0.000 0.000 0.306 175 S C -0.529 174.061 174.600 -0.017 0.000 1.100 175 S CA -0.821 57.423 58.200 0.074 0.000 1.087 175 S CB 1.326 64.600 63.200 0.123 0.000 1.019 175 S HN 0.598 nan 8.310 nan 0.000 0.480 176 L N 4.264 125.422 121.223 -0.109 0.000 2.307 176 L HA 0.542 4.882 4.340 -0.000 0.000 0.282 176 L C 0.012 176.587 176.870 -0.492 0.000 1.051 176 L CA -0.622 54.131 54.840 -0.145 0.000 0.804 176 L CB 0.731 42.798 42.059 0.013 0.000 1.197 176 L HN 0.699 nan 8.230 nan 0.000 0.431 177 H N 1.777 120.720 119.070 -0.212 0.000 2.667 177 H HA 0.414 4.970 4.556 -0.000 0.000 0.353 177 H C -0.334 174.598 175.328 -0.660 0.000 1.072 177 H CA -0.675 55.051 56.048 -0.536 0.000 1.214 177 H CB 2.390 31.558 29.762 -0.990 0.000 1.600 177 H HN 0.750 nan 8.280 nan 0.000 0.527 178 G N 2.363 110.874 108.800 -0.481 0.000 2.487 178 G HA2 0.400 4.360 3.960 -0.000 0.000 0.314 178 G HA3 0.400 4.360 3.960 -0.000 0.000 0.314 178 G C -1.258 173.488 174.900 -0.257 0.000 1.267 178 G CA -0.393 44.525 45.100 -0.304 0.000 0.937 178 G HN 0.369 nan 8.290 nan 0.000 0.481 179 W N 1.244 122.590 121.300 0.077 0.000 2.975 179 W HA 0.636 5.296 4.660 -0.000 0.000 0.342 179 W C -0.980 175.650 176.519 0.184 0.000 1.168 179 W CA -1.011 56.414 57.345 0.133 0.000 1.141 179 W CB 2.186 31.723 29.460 0.129 0.000 1.445 179 W HN 0.295 nan 8.180 nan 0.000 0.560 180 V N 1.958 122.172 119.914 0.500 0.000 2.487 180 V HA 0.267 4.387 4.120 -0.000 0.000 0.298 180 V C -1.230 175.089 176.094 0.376 0.000 1.028 180 V CA -0.962 61.551 62.300 0.356 0.000 0.860 180 V CB 1.778 33.719 31.823 0.196 0.000 0.991 180 V HN 0.376 nan 8.190 nan 0.000 0.427 181 Y N 3.923 124.315 120.300 0.154 0.000 2.342 181 Y HA 0.560 5.110 4.550 0.000 0.000 0.334 181 Y C -0.207 175.642 175.900 -0.085 0.000 1.067 181 Y CA -0.532 57.452 58.100 -0.193 0.000 1.128 181 Y CB 1.503 39.754 38.460 -0.348 0.000 1.200 181 Y HN 0.702 nan 8.280 nan 0.000 0.464 182 D N 4.836 124.640 120.400 -0.993 0.000 2.375 182 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 182 D C 0.197 175.877 176.300 -1.033 0.000 1.061 182 D CA -0.219 53.374 54.000 -0.677 0.000 0.834 182 D CB 2.644 43.220 40.800 -0.373 0.000 1.247 182 D HN 0.643 nan 8.370 nan 0.000 0.489 183 V N 4.330 123.976 119.914 -0.446 0.000 2.427 183 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 183 V C 1.355 177.351 176.094 -0.162 0.000 1.051 183 V CA 1.401 63.598 62.300 -0.172 0.000 1.048 183 V CB -0.310 31.544 31.823 0.051 0.000 0.666 183 V HN 0.580 nan 8.190 nan 0.000 0.456 184 N N -0.478 118.127 118.700 -0.159 0.000 2.295 184 N HA 0.069 4.809 4.740 -0.000 0.000 0.221 184 N C 0.084 175.520 175.510 -0.123 0.000 1.129 184 N CA 0.684 53.672 53.050 -0.102 0.000 0.836 184 N CB 0.589 39.037 38.487 -0.066 0.000 1.040 184 N HN 0.561 nan 8.380 nan 0.000 0.494 185 D N -1.555 118.728 120.400 -0.196 0.000 1.996 185 D HA 0.111 4.751 4.640 -0.000 0.000 0.613 185 D C 0.452 176.629 176.300 -0.205 0.000 0.806 185 D CA 0.828 54.724 54.000 -0.173 0.000 1.127 185 D CB 0.491 41.191 40.800 -0.166 0.000 1.417 185 D HN 0.249 nan 8.370 nan 0.000 0.450 186 G N 0.208 108.774 108.800 -0.390 0.000 2.698 186 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.225 186 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.225 186 G C -0.576 174.087 174.900 -0.395 0.000 1.345 186 G CA -0.515 44.369 45.100 -0.359 0.000 0.871 186 G HN 0.112 nan 8.290 nan 0.000 0.540 187 F N 0.689 120.638 119.950 -0.003 0.000 2.504 187 F HA 0.410 4.937 4.527 -0.000 0.000 0.369 187 F C 1.568 177.346 175.800 -0.037 0.000 1.082 187 F CA -0.292 57.719 58.000 0.018 0.000 1.216 187 F CB 0.583 39.573 39.000 -0.017 0.000 1.108 187 F HN 0.347 nan 8.300 nan 0.000 0.554 188 L N 5.110 126.412 121.223 0.131 0.000 2.500 188 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 188 L C 0.063 176.985 176.870 0.086 0.000 1.149 188 L CA -0.815 54.069 54.840 0.074 0.000 0.897 188 L CB -0.194 41.903 42.059 0.063 0.000 1.178 188 L HN 0.442 nan 8.230 nan 0.000 0.473 189 V N -0.384 119.561 119.914 0.051 0.000 2.416 189 V HA 0.007 4.127 4.120 -0.000 0.000 0.267 189 V C 0.412 176.541 176.094 0.058 0.000 1.007 189 V CA 0.098 62.421 62.300 0.038 0.000 1.102 189 V CB 0.715 32.550 31.823 0.019 0.000 1.035 189 V HN 0.780 nan 8.190 nan 0.000 0.473 190 D N 3.249 123.703 120.400 0.089 0.000 2.725 190 D HA 0.037 4.677 4.640 -0.000 0.000 0.269 190 D C 1.526 177.890 176.300 0.106 0.000 1.018 190 D CA 1.211 55.278 54.000 0.113 0.000 0.956 190 D CB 0.268 41.178 40.800 0.183 0.000 1.141 190 D HN 0.894 nan 8.370 nan 0.000 0.478 191 Q N -1.493 118.387 119.800 0.134 0.000 2.430 191 Q HA -0.138 4.202 4.340 -0.000 0.000 0.226 191 Q C 0.926 177.009 176.000 0.138 0.000 0.681 191 Q CA 0.860 56.736 55.803 0.121 0.000 1.295 191 Q CB -1.744 27.040 28.738 0.077 0.000 1.294 191 Q HN 0.379 nan 8.270 nan 0.000 0.805 192 G N -0.151 108.759 108.800 0.183 0.000 2.417 192 G HA2 0.290 4.250 3.960 -0.000 0.000 0.212 192 G HA3 0.290 4.250 3.960 -0.000 0.000 0.212 192 G C 0.347 175.304 174.900 0.096 0.000 1.187 192 G CA 1.201 46.383 45.100 0.137 0.000 0.804 192 G HN 0.551 nan 8.290 nan 0.000 0.534 193 V N -2.108 117.864 119.914 0.097 0.000 2.882 193 V HA 0.703 4.823 4.120 -0.000 0.000 0.295 193 V C -1.024 175.065 176.094 -0.009 0.000 1.273 193 V CA -0.904 61.425 62.300 0.047 0.000 0.949 193 V CB 1.812 33.666 31.823 0.052 0.000 1.071 193 V HN 0.208 nan 8.190 nan 0.000 0.432 194 M N 3.580 123.168 119.600 -0.020 0.000 2.479 194 M HA 0.663 5.143 4.480 -0.000 0.000 0.192 194 M C -1.588 174.662 176.300 -0.083 0.000 0.939 194 M CA 0.050 55.284 55.300 -0.109 0.000 0.822 194 M CB 1.419 34.019 32.600 0.001 0.000 2.615 194 M HN 1.285 nan 8.290 nan 0.000 0.412 195 A N 2.812 125.573 122.820 -0.098 0.000 2.350 195 A HA 0.863 5.183 4.320 -0.000 0.000 0.324 195 A C 0.540 178.062 177.584 -0.104 0.000 1.118 195 A CA 0.079 52.073 52.037 -0.072 0.000 0.783 195 A CB 1.013 20.043 19.000 0.050 0.000 1.236 195 A HN 0.893 nan 8.150 nan 0.000 0.457 196 T N -2.115 112.266 114.554 -0.289 0.000 3.043 196 T HA 0.473 4.823 4.350 -0.000 0.000 0.272 196 T C 0.335 174.385 174.700 -1.083 0.000 0.990 196 T CA 0.624 62.510 62.100 -0.356 0.000 0.897 196 T CB -0.729 68.022 68.868 -0.194 0.000 1.111 196 T HN 1.825 nan 8.240 nan 0.000 0.529 197 S N -0.222 114.585 115.700 -1.488 0.000 2.636 197 S HA 0.591 5.061 4.470 -0.000 0.000 0.268 197 S C 0.250 174.091 174.600 -1.265 0.000 1.159 197 S CA -0.821 56.361 58.200 -1.698 0.000 0.815 197 S CB 1.911 64.668 63.200 -0.738 0.000 1.130 197 S HN 0.059 nan 8.310 nan 0.000 0.471 198 R N 0.698 120.837 120.500 -0.602 0.000 2.148 198 R HA 0.163 4.503 4.340 -0.000 0.000 0.223 198 R C 1.332 177.579 176.300 -0.088 0.000 1.088 198 R CA 1.989 58.029 56.100 -0.100 0.000 0.985 198 R CB -0.813 29.553 30.300 0.110 0.000 0.880 198 R HN 0.742 nan 8.270 nan 0.000 0.451 199 E N -0.765 119.351 120.200 -0.140 0.000 2.107 199 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 199 E C 1.845 178.406 176.600 -0.065 0.000 0.982 199 E CA 1.902 58.258 56.400 -0.073 0.000 0.809 199 E CB -0.569 29.083 29.700 -0.080 0.000 0.756 199 E HN 0.574 nan 8.360 nan 0.000 0.459 200 T N -0.532 113.938 114.554 -0.140 0.000 2.904 200 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 200 T C 1.881 176.564 174.700 -0.029 0.000 1.059 200 T CA 0.584 62.624 62.100 -0.099 0.000 1.137 200 T CB -0.383 68.389 68.868 -0.160 0.000 0.879 200 T HN 0.051 nan 8.240 nan 0.000 0.467 201 L N 1.439 122.643 121.223 -0.030 0.000 2.013 201 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 201 L C 2.651 179.664 176.870 0.239 0.000 1.073 201 L CA 1.907 56.823 54.840 0.126 0.000 0.753 201 L CB -0.713 41.442 42.059 0.160 0.000 0.890 201 L HN 0.150 nan 8.230 nan 0.000 0.432 202 E N -0.182 120.139 120.200 0.200 0.000 2.023 202 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 202 E C 2.319 179.018 176.600 0.165 0.000 1.003 202 E CA 2.000 58.539 56.400 0.231 0.000 0.809 202 E CB -0.399 29.393 29.700 0.153 0.000 0.755 202 E HN 0.591 nan 8.360 nan 0.000 0.449 203 I N 0.503 121.127 120.570 0.090 0.000 2.127 203 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 203 I C 2.720 178.872 176.117 0.058 0.000 1.075 203 I CA 1.220 62.552 61.300 0.054 0.000 1.334 203 I CB -0.377 37.637 38.000 0.022 0.000 1.040 203 I HN 0.034 nan 8.210 nan 0.000 0.405 204 S N -0.362 115.381 115.700 0.072 0.000 2.356 204 S HA -0.259 4.211 4.470 -0.000 0.000 0.223 204 S C 2.097 176.747 174.600 0.085 0.000 1.032 204 S CA 1.505 59.747 58.200 0.070 0.000 1.005 204 S CB -0.418 62.825 63.200 0.072 0.000 0.867 204 S HN 0.485 nan 8.310 nan 0.000 0.449 205 Y N 2.035 122.343 120.300 0.014 0.000 2.145 205 Y HA -0.023 4.527 4.550 0.000 0.000 0.286 205 Y C 2.382 178.231 175.900 -0.085 0.000 1.145 205 Y CA 1.743 59.815 58.100 -0.046 0.000 1.148 205 Y CB -0.358 38.019 38.460 -0.138 0.000 0.981 205 Y HN 0.126 nan 8.280 nan 0.000 0.507 206 R N 0.239 120.670 120.500 -0.115 0.000 2.092 206 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 206 R C 2.261 178.457 176.300 -0.172 0.000 1.119 206 R CA 1.235 57.215 56.100 -0.200 0.000 0.970 206 R CB -0.596 29.696 30.300 -0.013 0.000 0.864 206 R HN 0.535 nan 8.270 nan 0.000 0.440 207 N N 0.807 119.452 118.700 -0.092 0.000 2.142 207 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 207 N C 1.743 177.202 175.510 -0.085 0.000 1.023 207 N CA 1.208 54.221 53.050 -0.061 0.000 0.852 207 N CB 0.072 38.548 38.487 -0.018 0.000 0.998 207 N HN 0.140 nan 8.380 nan 0.000 0.424 208 A N 1.877 124.631 122.820 -0.110 0.000 1.892 208 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 208 A C 2.166 179.654 177.584 -0.160 0.000 1.188 208 A CA 1.156 53.126 52.037 -0.111 0.000 0.631 208 A CB -0.552 18.384 19.000 -0.106 0.000 0.822 208 A HN 0.320 nan 8.150 nan 0.000 0.447 209 I N -0.227 120.178 120.570 -0.276 0.000 2.202 209 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 209 I C 3.023 179.068 176.117 -0.119 0.000 1.091 209 I CA 1.277 62.433 61.300 -0.240 0.000 1.368 209 I CB -1.791 36.005 38.000 -0.340 0.000 1.058 209 I HN 0.372 nan 8.210 nan 0.000 0.410 210 A N 1.346 124.102 122.820 -0.107 0.000 1.896 210 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 210 A C 2.414 179.978 177.584 -0.034 0.000 1.206 210 A CA 1.937 53.942 52.037 -0.053 0.000 0.647 210 A CB -0.547 18.425 19.000 -0.046 0.000 0.828 210 A HN 0.293 nan 8.150 nan 0.000 0.455 211 R N -0.917 119.559 120.500 -0.040 0.000 2.066 211 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 211 R C 2.079 178.367 176.300 -0.020 0.000 1.131 211 R CA 0.927 57.013 56.100 -0.022 0.000 0.955 211 R CB -1.160 29.130 30.300 -0.016 0.000 0.851 211 R HN 0.468 nan 8.270 nan 0.000 0.432 212 L N 1.181 122.383 121.223 -0.035 0.000 2.127 212 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 212 L C 2.072 178.933 176.870 -0.015 0.000 1.089 212 L CA 1.595 56.415 54.840 -0.033 0.000 0.757 212 L CB -1.167 40.852 42.059 -0.066 0.000 0.899 212 L HN 0.130 nan 8.230 nan 0.000 0.434 213 S N -0.684 115.012 115.700 -0.006 0.000 2.447 213 S HA 0.044 4.514 4.470 -0.000 0.000 0.233 213 S C 1.068 175.681 174.600 0.020 0.000 1.006 213 S CA 0.094 58.307 58.200 0.022 0.000 0.957 213 S CB -0.117 63.105 63.200 0.037 0.000 0.773 213 S HN 0.255 nan 8.310 nan 0.000 0.507 214 I N 4.022 124.597 120.570 0.009 0.000 2.436 214 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 214 I C 0.062 176.182 176.117 0.006 0.000 1.083 214 I CA 0.052 61.358 61.300 0.009 0.000 1.372 214 I CB 0.122 38.125 38.000 0.005 0.000 1.408 214 I HN 0.231 nan 8.210 nan 0.000 0.516 215 L N 0.000 121.227 121.223 0.007 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.841 54.840 0.002 0.000 0.813 215 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502