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 3gh8_1_C DATA FIRST_RESID 66 DATA SEQUENCE SVEHIPFSHT RYPEQEMRMR SQEFYELLNK RRSVRFISSE HVPMEVIENV DATA SEQUENCE IKAAGTAPSG AHTEPWTFVV VKDPDMKHKI REIIEEEEEI NYMKRMGKRW DATA SEQUENCE VTDLKKLRTN WIKEYLDTAP VLILIFKQVH GFAANGKKKV HYYNEISVSI DATA SEQUENCE ACGLLLAALQ NAGLVTVTTT PLNCGPRLRV LLGRPSHEKL LVLLPVGYPS DATA SEQUENCE RDATVPDLKR KALDQIMVTV H 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.635 174.600 0.058 0.000 1.055 66 S CA 0.000 58.227 58.200 0.045 0.000 1.107 66 S CB 0.000 63.222 63.200 0.036 0.000 0.593 67 V N 1.443 121.395 119.914 0.064 0.000 3.906 67 V HA 0.852 4.972 4.120 -0.001 0.000 0.265 67 V C 0.036 176.211 176.094 0.135 0.000 0.910 67 V CA 0.657 63.022 62.300 0.108 0.000 0.858 67 V CB 0.352 32.221 31.823 0.076 0.000 1.199 67 V HN 0.955 nan 8.190 nan 0.000 0.390 68 E N -0.905 119.447 120.200 0.253 0.000 6.731 68 E HA 0.008 4.358 4.350 -0.001 0.000 0.214 68 E C -1.153 175.587 176.600 0.234 0.000 0.977 68 E CA 0.062 56.578 56.400 0.194 0.000 1.484 68 E CB -1.735 28.016 29.700 0.083 0.000 0.885 68 E HN 0.930 nan 8.360 nan 0.000 0.332 69 H N 4.658 123.728 119.070 0.001 0.000 2.481 69 H HA 0.658 5.214 4.556 -0.001 0.000 0.333 69 H C 0.299 175.636 175.328 0.014 0.000 1.066 69 H CA -0.717 55.333 56.048 0.002 0.000 1.209 69 H CB 1.311 31.070 29.762 -0.004 0.000 1.445 69 H HN 0.437 nan 8.280 nan 0.000 0.488 70 I N 0.534 121.153 120.570 0.080 0.000 2.530 70 I HA 0.457 4.626 4.170 -0.001 0.000 0.297 70 I C -2.373 173.796 176.117 0.087 0.000 1.011 70 I CA -2.523 58.818 61.300 0.069 0.000 1.107 70 I CB 1.157 39.183 38.000 0.044 0.000 1.285 70 I HN 0.271 nan 8.210 nan 0.000 0.436 71 P HA -0.051 nan 4.420 nan 0.000 0.259 71 P C -0.829 176.553 177.300 0.137 0.000 1.155 71 P CA 0.353 63.508 63.100 0.090 0.000 0.759 71 P CB -0.000 31.728 31.700 0.048 0.000 0.753 72 F N 3.228 123.177 119.950 -0.002 0.000 2.443 72 F HA 0.286 4.812 4.527 -0.001 0.000 0.353 72 F C 0.633 176.439 175.800 0.010 0.000 1.101 72 F CA -0.391 57.606 58.000 -0.005 0.000 1.226 72 F CB 0.534 39.522 39.000 -0.020 0.000 1.140 72 F HN 0.307 nan 8.300 nan 0.000 0.557 73 S N 5.981 121.252 115.700 -0.716 0.000 2.503 73 S HA 0.453 4.922 4.470 -0.001 0.000 0.301 73 S C -1.163 172.903 174.600 -0.890 0.000 1.087 73 S CA -0.625 57.227 58.200 -0.579 0.000 1.042 73 S CB 1.428 64.441 63.200 -0.311 0.000 1.043 73 S HN 0.890 nan 8.310 nan 0.000 0.489 74 H N 1.456 120.167 119.070 -0.600 0.000 2.856 74 H HA 0.330 4.886 4.556 -0.001 0.000 0.355 74 H C -1.012 174.132 175.328 -0.306 0.000 1.079 74 H CA -0.616 55.140 56.048 -0.486 0.000 1.240 74 H CB 1.850 31.402 29.762 -0.349 0.000 1.701 74 H HN 0.831 nan 8.280 nan 0.000 0.527 75 T N 3.944 117.988 114.554 -0.851 0.000 2.848 75 T HA 0.141 4.490 4.350 -0.001 0.000 0.283 75 T C 0.522 174.491 174.700 -1.219 0.000 0.919 75 T CA -0.527 61.078 62.100 -0.825 0.000 1.071 75 T CB -0.175 68.311 68.868 -0.637 0.000 0.912 75 T HN 0.383 nan 8.240 nan 0.000 0.570 76 R N 3.059 123.078 120.500 -0.802 0.000 2.255 76 R HA 0.425 4.764 4.340 -0.001 0.000 0.326 76 R C -1.212 174.851 176.300 -0.395 0.000 0.986 76 R CA -0.706 55.073 56.100 -0.534 0.000 0.847 76 R CB 0.514 30.706 30.300 -0.180 0.000 1.111 76 R HN 0.597 nan 8.270 nan 0.000 0.452 77 Y N 4.293 124.547 120.300 -0.076 0.000 2.419 77 Y HA 0.438 4.988 4.550 -0.001 0.000 0.328 77 Y C -1.701 174.189 175.900 -0.016 0.000 1.162 77 Y CA -2.818 55.254 58.100 -0.045 0.000 1.174 77 Y CB 0.574 39.011 38.460 -0.039 0.000 1.228 77 Y HN 0.572 nan 8.280 nan 0.000 0.473 78 P HA 0.040 nan 4.420 nan 0.000 0.270 78 P C 0.224 177.577 177.300 0.089 0.000 1.223 78 P CA -0.086 63.068 63.100 0.090 0.000 0.785 78 P CB 0.800 32.537 31.700 0.062 0.000 0.923 79 E N 0.290 120.528 120.200 0.063 0.000 2.130 79 E HA -0.303 4.047 4.350 -0.001 0.000 0.196 79 E C 1.707 178.331 176.600 0.041 0.000 0.998 79 E CA 1.144 57.576 56.400 0.054 0.000 0.806 79 E CB -0.082 29.642 29.700 0.040 0.000 0.738 79 E HN 0.424 nan 8.360 nan 0.000 0.459 80 Q N 1.205 121.024 119.800 0.031 0.000 2.061 80 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 80 Q C 1.764 177.766 176.000 0.004 0.000 0.984 80 Q CA 1.693 57.506 55.803 0.017 0.000 0.846 80 Q CB -0.108 28.638 28.738 0.013 0.000 0.902 80 Q HN 0.274 nan 8.270 nan 0.000 0.421 81 E N -1.050 119.151 120.200 0.001 0.000 2.112 81 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 81 E C 1.988 178.537 176.600 -0.084 0.000 0.979 81 E CA 0.710 57.077 56.400 -0.054 0.000 0.814 81 E CB -0.033 29.631 29.700 -0.058 0.000 0.762 81 E HN 0.432 nan 8.360 nan 0.000 0.460 82 M N -0.035 119.567 119.600 0.003 0.000 2.082 82 M HA -0.223 4.256 4.480 -0.001 0.000 0.258 82 M C 2.499 178.808 176.300 0.015 0.000 1.069 82 M CA 1.539 56.862 55.300 0.039 0.000 1.102 82 M CB -0.280 32.379 32.600 0.098 0.000 1.336 82 M HN -0.019 nan 8.290 nan 0.000 0.404 83 R N -0.171 120.338 120.500 0.016 0.000 2.092 83 R HA -0.106 4.234 4.340 -0.001 0.000 0.231 83 R C 2.140 178.446 176.300 0.011 0.000 1.119 83 R CA 1.184 57.294 56.100 0.017 0.000 0.970 83 R CB 0.134 30.444 30.300 0.017 0.000 0.864 83 R HN 0.277 nan 8.270 nan 0.000 0.440 84 M N 0.144 119.738 119.600 -0.010 0.000 2.081 84 M HA -0.071 4.409 4.480 -0.001 0.000 0.261 84 M C 2.108 178.402 176.300 -0.011 0.000 1.075 84 M CA 1.570 56.863 55.300 -0.012 0.000 1.133 84 M CB -0.999 31.584 32.600 -0.028 0.000 1.330 84 M HN 0.093 nan 8.290 nan 0.000 0.414 85 R N 0.582 121.042 120.500 -0.066 0.000 2.119 85 R HA -0.178 4.162 4.340 -0.001 0.000 0.246 85 R C 2.340 178.665 176.300 0.043 0.000 1.146 85 R CA 2.142 58.201 56.100 -0.068 0.000 0.962 85 R CB -1.050 29.124 30.300 -0.210 0.000 0.863 85 R HN 0.553 nan 8.270 nan 0.000 0.442 86 S N 0.283 116.015 115.700 0.054 0.000 2.402 86 S HA -0.185 4.284 4.470 -0.001 0.000 0.229 86 S C 2.046 176.752 174.600 0.177 0.000 1.021 86 S CA 1.094 59.372 58.200 0.129 0.000 0.974 86 S CB -0.005 63.248 63.200 0.088 0.000 0.800 86 S HN 0.241 nan 8.310 nan 0.000 0.484 87 Q N 1.391 121.268 119.800 0.129 0.000 2.062 87 Q HA 0.074 4.413 4.340 -0.001 0.000 0.196 87 Q C 2.049 178.150 176.000 0.168 0.000 0.967 87 Q CA 1.653 57.553 55.803 0.162 0.000 0.832 87 Q CB -0.451 28.351 28.738 0.106 0.000 0.899 87 Q HN 0.727 nan 8.270 nan 0.000 0.442 88 E N -0.737 119.533 120.200 0.117 0.000 2.097 88 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 88 E C 1.579 178.266 176.600 0.146 0.000 1.000 88 E CA 1.374 57.833 56.400 0.098 0.000 0.804 88 E CB -0.230 29.509 29.700 0.065 0.000 0.740 88 E HN 0.437 nan 8.360 nan 0.000 0.454 89 F N -0.443 119.526 119.950 0.032 0.000 2.163 89 F HA -0.221 4.306 4.527 -0.001 0.000 0.297 89 F C 2.263 178.101 175.800 0.062 0.000 1.094 89 F CA 1.234 59.255 58.000 0.036 0.000 1.290 89 F CB -0.098 38.928 39.000 0.044 0.000 1.017 89 F HN 0.093 nan 8.300 nan 0.000 0.483 90 Y N 1.318 121.611 120.300 -0.012 0.000 2.163 90 Y HA -0.181 4.368 4.550 -0.001 0.000 0.288 90 Y C 2.132 177.963 175.900 -0.115 0.000 1.136 90 Y CA 1.978 60.014 58.100 -0.107 0.000 1.147 90 Y CB -0.888 37.564 38.460 -0.014 0.000 0.987 90 Y HN 0.164 nan 8.280 nan 0.000 0.509 91 E N 0.709 120.671 120.200 -0.397 0.000 2.033 91 E HA -0.270 4.079 4.350 -0.001 0.000 0.199 91 E C 2.298 178.690 176.600 -0.346 0.000 1.011 91 E CA 1.550 57.690 56.400 -0.433 0.000 0.815 91 E CB -0.543 29.067 29.700 -0.149 0.000 0.755 91 E HN 0.429 nan 8.360 nan 0.000 0.451 92 L N 0.625 121.714 121.223 -0.224 0.000 2.030 92 L HA -0.267 4.073 4.340 -0.001 0.000 0.222 92 L C 2.360 179.054 176.870 -0.294 0.000 1.082 92 L CA 1.680 56.394 54.840 -0.211 0.000 0.785 92 L CB -0.483 41.482 42.059 -0.157 0.000 0.895 92 L HN 0.263 nan 8.230 nan 0.000 0.439 93 L N -0.297 120.677 121.223 -0.415 0.000 2.156 93 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 93 L C 2.303 179.004 176.870 -0.282 0.000 1.095 93 L CA 1.479 56.088 54.840 -0.386 0.000 0.770 93 L CB -1.194 40.584 42.059 -0.469 0.000 0.914 93 L HN 0.383 nan 8.230 nan 0.000 0.439 94 N N -0.429 118.045 118.700 -0.377 0.000 2.381 94 N HA -0.174 4.565 4.740 -0.001 0.000 0.182 94 N C 1.472 176.861 175.510 -0.201 0.000 1.025 94 N CA 0.564 53.428 53.050 -0.310 0.000 0.888 94 N CB 0.206 38.373 38.487 -0.533 0.000 0.965 94 N HN 0.369 nan 8.380 nan 0.000 0.438 95 K N 0.650 120.931 120.400 -0.198 0.000 2.365 95 K HA -0.015 4.304 4.320 -0.001 0.000 0.199 95 K C 0.839 177.381 176.600 -0.095 0.000 1.045 95 K CA 0.036 56.246 56.287 -0.128 0.000 0.962 95 K CB 0.112 32.543 32.500 -0.115 0.000 0.759 95 K HN 0.122 nan 8.250 nan 0.000 0.469 96 R N 1.964 122.399 120.500 -0.108 0.000 2.489 96 R HA 0.023 4.362 4.340 -0.001 0.000 0.287 96 R C -0.667 175.597 176.300 -0.059 0.000 1.053 96 R CA 0.410 56.461 56.100 -0.081 0.000 1.036 96 R CB 0.445 30.690 30.300 -0.092 0.000 0.966 96 R HN -0.079 nan 8.270 nan 0.000 0.432 97 R N 2.003 122.478 120.500 -0.042 0.000 2.651 97 R HA 0.211 4.551 4.340 -0.001 0.000 0.278 97 R C -0.887 175.396 176.300 -0.029 0.000 1.010 97 R CA -0.866 55.218 56.100 -0.027 0.000 0.896 97 R CB 2.155 32.448 30.300 -0.011 0.000 1.211 97 R HN 0.651 nan 8.270 nan 0.000 0.456 98 S N 0.893 116.575 115.700 -0.029 0.000 2.525 98 S HA 0.202 4.672 4.470 -0.001 0.000 0.285 98 S C 0.229 174.805 174.600 -0.041 0.000 1.283 98 S CA -0.419 57.753 58.200 -0.048 0.000 1.072 98 S CB 0.449 63.622 63.200 -0.046 0.000 0.867 98 S HN 0.252 nan 8.310 nan 0.000 0.492 99 V N 4.776 124.646 119.914 -0.073 0.000 2.487 99 V HA 0.378 4.498 4.120 -0.001 0.000 0.298 99 V C 0.604 176.600 176.094 -0.165 0.000 1.028 99 V CA -0.722 61.556 62.300 -0.037 0.000 0.860 99 V CB 1.705 33.534 31.823 0.009 0.000 0.991 99 V HN 0.862 nan 8.190 nan 0.000 0.427 100 R N 3.131 123.490 120.500 -0.234 0.000 2.468 100 R HA 0.370 4.709 4.340 -0.001 0.000 0.280 100 R C -1.068 174.738 176.300 -0.823 0.000 0.963 100 R CA 0.215 55.973 56.100 -0.570 0.000 1.083 100 R CB 0.336 30.252 30.300 -0.640 0.000 1.200 100 R HN 0.575 nan 8.270 nan 0.000 0.541 101 F N 0.766 120.756 119.950 0.065 0.000 2.612 101 F HA 0.489 5.016 4.527 -0.001 0.000 0.332 101 F C -0.290 175.551 175.800 0.068 0.000 1.167 101 F CA -0.817 57.237 58.000 0.090 0.000 0.970 101 F CB 1.387 40.421 39.000 0.058 0.000 1.234 101 F HN -0.242 nan 8.300 nan 0.000 0.453 102 I N 1.783 122.474 120.570 0.202 0.000 2.498 102 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 102 I C -0.014 176.191 176.117 0.146 0.000 1.032 102 I CA -0.816 60.568 61.300 0.140 0.000 1.073 102 I CB 2.228 40.275 38.000 0.078 0.000 1.251 102 I HN 0.505 nan 8.210 nan 0.000 0.426 103 S N 2.793 118.583 115.700 0.150 0.000 2.537 103 S HA 0.005 4.475 4.470 -0.001 0.000 0.286 103 S C 1.297 175.982 174.600 0.141 0.000 1.299 103 S CA -0.149 58.140 58.200 0.150 0.000 1.067 103 S CB 0.597 63.910 63.200 0.187 0.000 0.864 103 S HN 0.768 nan 8.310 nan 0.000 0.494 104 S N 2.936 118.708 115.700 0.120 0.000 2.607 104 S HA 0.029 4.498 4.470 -0.001 0.000 0.224 104 S C 0.482 175.161 174.600 0.131 0.000 0.969 104 S CA -0.075 58.192 58.200 0.112 0.000 0.927 104 S CB -0.348 62.906 63.200 0.090 0.000 0.772 104 S HN 0.865 nan 8.310 nan 0.000 0.533 105 E N 2.140 122.435 120.200 0.158 0.000 2.529 105 E HA -0.102 4.248 4.350 -0.001 0.000 0.259 105 E C 0.099 176.845 176.600 0.245 0.000 0.966 105 E CA -0.220 56.300 56.400 0.200 0.000 0.937 105 E CB 0.172 29.994 29.700 0.204 0.000 0.923 105 E HN 0.665 nan 8.360 nan 0.000 0.468 106 H N 3.154 122.304 119.070 0.133 0.000 2.848 106 H HA 0.244 4.799 4.556 -0.001 0.000 0.341 106 H C -0.561 174.851 175.328 0.140 0.000 1.060 106 H CA -0.098 56.013 56.048 0.105 0.000 1.444 106 H CB 0.702 30.508 29.762 0.074 0.000 1.446 106 H HN 0.269 nan 8.280 nan 0.000 0.583 107 V N 2.825 122.425 119.914 -0.524 0.000 2.628 107 V HA 0.543 4.662 4.120 -0.001 0.000 0.306 107 V C -2.692 172.992 176.094 -0.683 0.000 1.045 107 V CA -2.712 59.263 62.300 -0.542 0.000 0.905 107 V CB 1.466 33.035 31.823 -0.423 0.000 0.997 107 V HN 0.774 nan 8.190 nan 0.000 0.436 108 P HA 0.205 nan 4.420 nan 0.000 0.267 108 P C 0.858 178.115 177.300 -0.070 0.000 1.209 108 P CA -0.197 62.809 63.100 -0.158 0.000 0.763 108 P CB 0.503 32.166 31.700 -0.061 0.000 0.816 109 M N 2.323 121.937 119.600 0.023 0.000 2.144 109 M HA -0.186 4.294 4.480 -0.001 0.000 0.260 109 M C 1.448 177.748 176.300 -0.000 0.000 1.067 109 M CA 1.948 57.262 55.300 0.023 0.000 1.095 109 M CB -1.370 31.264 32.600 0.057 0.000 1.365 109 M HN 0.387 nan 8.290 nan 0.000 0.406 110 E N -0.408 119.794 120.200 0.004 0.000 2.058 110 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 110 E C 2.175 178.761 176.600 -0.024 0.000 0.997 110 E CA 1.332 57.730 56.400 -0.004 0.000 0.801 110 E CB -0.535 29.167 29.700 0.004 0.000 0.746 110 E HN 0.260 nan 8.360 nan 0.000 0.450 111 V N 0.676 120.568 119.914 -0.036 0.000 2.233 111 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 111 V C 2.140 178.194 176.094 -0.067 0.000 1.050 111 V CA 1.792 64.060 62.300 -0.055 0.000 1.010 111 V CB -0.446 31.334 31.823 -0.073 0.000 0.637 111 V HN 0.210 nan 8.190 nan 0.000 0.444 112 I N -0.014 120.513 120.570 -0.071 0.000 2.208 112 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 112 I C 2.429 178.504 176.117 -0.069 0.000 1.097 112 I CA 1.624 62.882 61.300 -0.071 0.000 1.363 112 I CB -0.562 37.405 38.000 -0.055 0.000 1.051 112 I HN 0.384 nan 8.210 nan 0.000 0.413 113 E N 0.243 120.413 120.200 -0.049 0.000 2.085 113 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 113 E C 1.852 178.408 176.600 -0.074 0.000 0.994 113 E CA 1.363 57.732 56.400 -0.051 0.000 0.801 113 E CB -0.230 29.455 29.700 -0.025 0.000 0.743 113 E HN 0.552 nan 8.360 nan 0.000 0.453 114 N N 0.550 119.211 118.700 -0.065 0.000 2.331 114 N HA -0.118 4.622 4.740 -0.001 0.000 0.180 114 N C 2.115 177.566 175.510 -0.098 0.000 1.019 114 N CA 1.411 54.419 53.050 -0.069 0.000 0.881 114 N CB -0.093 38.366 38.487 -0.047 0.000 0.972 114 N HN 0.204 nan 8.380 nan 0.000 0.435 115 V N -0.980 118.867 119.914 -0.111 0.000 2.548 115 V HA 0.004 4.124 4.120 -0.001 0.000 0.249 115 V C 2.015 177.970 176.094 -0.232 0.000 1.055 115 V CA 0.979 63.196 62.300 -0.138 0.000 1.065 115 V CB -0.594 31.161 31.823 -0.114 0.000 0.681 115 V HN 0.051 nan 8.190 nan 0.000 0.462 116 I N -0.080 120.323 120.570 -0.278 0.000 2.406 116 I HA -0.093 4.076 4.170 -0.001 0.000 0.249 116 I C 2.708 178.543 176.117 -0.470 0.000 1.122 116 I CA 1.368 62.358 61.300 -0.516 0.000 1.431 116 I CB -0.302 37.430 38.000 -0.447 0.000 1.087 116 I HN 0.218 nan 8.210 nan 0.000 0.424 117 K N 1.052 121.299 120.400 -0.255 0.000 2.020 117 K HA -0.239 4.080 4.320 -0.001 0.000 0.212 117 K C 2.256 178.747 176.600 -0.181 0.000 1.050 117 K CA 1.931 58.117 56.287 -0.170 0.000 0.929 117 K CB -0.373 32.073 32.500 -0.091 0.000 0.714 117 K HN 0.325 nan 8.250 nan 0.000 0.443 118 A N 1.167 123.884 122.820 -0.170 0.000 1.873 118 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 118 A C 2.360 179.823 177.584 -0.201 0.000 1.193 118 A CA 2.330 54.282 52.037 -0.142 0.000 0.629 118 A CB -1.143 17.794 19.000 -0.105 0.000 0.826 118 A HN 0.416 nan 8.150 nan 0.000 0.447 119 A N -0.700 121.930 122.820 -0.317 0.000 1.927 119 A HA -0.010 4.310 4.320 -0.001 0.000 0.220 119 A C 2.393 179.661 177.584 -0.527 0.000 1.185 119 A CA 2.184 53.973 52.037 -0.413 0.000 0.639 119 A CB -1.493 17.127 19.000 -0.633 0.000 0.820 119 A HN 0.985 nan 8.150 nan 0.000 0.451 120 G N -1.046 107.455 108.800 -0.498 0.000 2.559 120 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.216 120 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.216 120 G C 1.378 176.237 174.900 -0.068 0.000 1.126 120 G CA 1.582 46.483 45.100 -0.332 0.000 0.778 120 G HN 0.781 nan 8.290 nan 0.000 0.543 121 T N -1.615 112.884 114.554 -0.091 0.000 3.194 121 T HA 0.552 4.901 4.350 -0.001 0.000 0.251 121 T C 1.141 175.870 174.700 0.047 0.000 1.132 121 T CA 0.361 62.474 62.100 0.021 0.000 1.028 121 T CB 0.040 68.913 68.868 0.008 0.000 0.976 121 T HN 0.323 nan 8.240 nan 0.000 0.535 122 A N 3.239 126.039 122.820 -0.033 0.000 2.425 122 A HA 0.561 4.880 4.320 -0.001 0.000 0.242 122 A C -1.603 176.150 177.584 0.282 0.000 1.077 122 A CA -1.433 50.633 52.037 0.049 0.000 0.781 122 A CB -0.038 18.895 19.000 -0.111 0.000 1.020 122 A HN 0.416 nan 8.150 nan 0.000 0.494 123 P HA 0.322 nan 4.420 nan 0.000 0.273 123 P C -0.524 176.964 177.300 0.313 0.000 1.250 123 P CA -0.057 63.177 63.100 0.224 0.000 0.793 123 P CB 0.887 32.659 31.700 0.120 0.000 1.011 124 S N -1.946 113.894 115.700 0.232 0.000 2.537 124 S HA 0.571 5.040 4.470 -0.001 0.000 0.271 124 S C -0.110 174.566 174.600 0.127 0.000 1.148 124 S CA -0.850 57.450 58.200 0.166 0.000 0.868 124 S CB 0.846 64.021 63.200 -0.041 0.000 1.115 124 S HN 0.616 nan 8.310 nan 0.000 0.461 125 G N 0.538 109.425 108.800 0.145 0.000 2.305 125 G HA2 0.517 4.476 3.960 -0.001 0.000 0.243 125 G HA3 0.517 4.476 3.960 -0.001 0.000 0.243 125 G C 1.029 176.048 174.900 0.199 0.000 1.288 125 G CA 0.015 45.242 45.100 0.212 0.000 0.901 125 G HN 2.275 nan 8.290 nan 0.000 0.516 126 A N 2.191 125.104 122.820 0.155 0.000 2.771 126 A HA -0.220 4.099 4.320 -0.001 0.000 0.294 126 A C 1.096 178.795 177.584 0.191 0.000 1.500 126 A CA 1.832 53.955 52.037 0.144 0.000 0.829 126 A CB -2.266 16.823 19.000 0.150 0.000 0.998 126 A HN 2.646 nan 8.150 nan 0.000 0.526 127 H N -2.169 116.916 119.070 0.025 0.000 2.672 127 H HA -0.174 4.382 4.556 -0.001 0.000 0.325 127 H C 1.162 176.449 175.328 -0.069 0.000 1.158 127 H CA 2.378 58.419 56.048 -0.012 0.000 1.134 127 H CB -1.449 28.316 29.762 0.005 0.000 1.553 127 H HN 1.170 nan 8.280 nan 0.000 0.419 128 T N -2.912 111.503 114.554 -0.232 0.000 3.015 128 T HA 0.112 4.461 4.350 -0.001 0.000 0.250 128 T C 0.815 175.108 174.700 -0.678 0.000 1.057 128 T CA 0.237 62.090 62.100 -0.412 0.000 1.066 128 T CB 0.215 68.800 68.868 -0.473 0.000 0.959 128 T HN 0.534 nan 8.240 nan 0.000 0.488 129 E N 2.171 121.884 120.200 -0.811 0.000 2.210 129 E HA -0.109 4.240 4.350 -0.001 0.000 0.201 129 E C -2.194 173.458 176.600 -1.579 0.000 1.339 129 E CA 0.231 55.798 56.400 -1.389 0.000 0.699 129 E CB -0.692 28.565 29.700 -0.738 0.000 1.126 129 E HN 0.486 nan 8.360 nan 0.000 0.355 130 P HA -0.011 nan 4.420 nan 0.000 0.249 130 P C -0.738 176.334 177.300 -0.379 0.000 1.593 130 P CA 0.139 62.791 63.100 -0.748 0.000 0.896 130 P CB -0.658 30.707 31.700 -0.558 0.000 1.581 131 W N -0.824 120.447 121.300 -0.048 0.000 2.578 131 W HA 0.719 5.378 4.660 -0.001 0.000 0.346 131 W C -0.641 175.803 176.519 -0.126 0.000 1.075 131 W CA -1.203 56.058 57.345 -0.141 0.000 1.233 131 W CB -0.130 29.206 29.460 -0.206 0.000 1.358 131 W HN -0.345 nan 8.180 nan 0.000 0.574 132 T N 2.585 117.152 114.554 0.021 0.000 2.879 132 T HA 0.468 4.817 4.350 -0.001 0.000 0.290 132 T C -1.557 173.075 174.700 -0.113 0.000 0.993 132 T CA -0.520 61.613 62.100 0.056 0.000 0.975 132 T CB 0.490 69.374 68.868 0.027 0.000 0.981 132 T HN 0.205 nan 8.240 nan 0.000 0.439 133 F N 2.334 122.405 119.950 0.200 0.000 2.334 133 F HA 0.509 5.036 4.527 -0.001 0.000 0.367 133 F C 0.146 176.032 175.800 0.143 0.000 1.115 133 F CA -0.904 57.190 58.000 0.157 0.000 1.116 133 F CB 1.051 40.100 39.000 0.082 0.000 1.230 133 F HN 0.174 nan 8.300 nan 0.000 0.484 134 V N 4.952 125.047 119.914 0.302 0.000 2.370 134 V HA 0.389 4.508 4.120 -0.001 0.000 0.283 134 V C -0.297 175.915 176.094 0.196 0.000 1.023 134 V CA -0.773 61.666 62.300 0.232 0.000 0.857 134 V CB 1.687 33.670 31.823 0.267 0.000 0.985 134 V HN 0.416 nan 8.190 nan 0.000 0.443 135 V N 6.334 126.335 119.914 0.145 0.000 2.347 135 V HA 0.409 4.528 4.120 -0.001 0.000 0.280 135 V C -0.140 176.009 176.094 0.092 0.000 1.021 135 V CA -0.486 61.881 62.300 0.112 0.000 0.847 135 V CB 1.764 33.642 31.823 0.092 0.000 0.990 135 V HN 0.613 nan 8.190 nan 0.000 0.444 136 V N 5.961 125.929 119.914 0.089 0.000 2.398 136 V HA 0.441 4.561 4.120 -0.001 0.000 0.286 136 V C 0.558 176.694 176.094 0.071 0.000 1.026 136 V CA -0.496 61.851 62.300 0.078 0.000 0.868 136 V CB 1.404 33.277 31.823 0.083 0.000 0.982 136 V HN 0.875 nan 8.190 nan 0.000 0.443 137 K N 1.282 121.722 120.400 0.065 0.000 2.424 137 K HA 0.149 4.468 4.320 -0.001 0.000 0.198 137 K C 0.280 176.917 176.600 0.061 0.000 1.190 137 K CA -0.240 56.087 56.287 0.065 0.000 0.935 137 K CB 0.399 32.938 32.500 0.065 0.000 1.087 137 K HN 0.725 nan 8.250 nan 0.000 0.524 138 D N 2.624 123.058 120.400 0.056 0.000 2.451 138 D HA -0.011 4.629 4.640 -0.001 0.000 0.254 138 D C -1.867 174.467 176.300 0.057 0.000 1.204 138 D CA -1.418 52.612 54.000 0.050 0.000 0.896 138 D CB 1.219 42.047 40.800 0.045 0.000 1.136 138 D HN -0.138 nan 8.370 nan 0.000 0.499 139 P HA -0.140 nan 4.420 nan 0.000 0.216 139 P C 0.506 177.847 177.300 0.070 0.000 1.150 139 P CA 0.975 64.109 63.100 0.056 0.000 0.843 139 P CB 0.247 31.968 31.700 0.035 0.000 0.787 140 D N -2.080 118.356 120.400 0.060 0.000 2.149 140 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 140 D C 1.769 178.125 176.300 0.093 0.000 0.972 140 D CA 0.949 54.994 54.000 0.075 0.000 0.835 140 D CB -0.592 40.239 40.800 0.051 0.000 0.966 140 D HN 0.016 nan 8.370 nan 0.000 0.476 141 M N 0.939 120.583 119.600 0.073 0.000 2.077 141 M HA -0.088 4.391 4.480 -0.001 0.000 0.261 141 M C 1.644 177.989 176.300 0.075 0.000 1.070 141 M CA 1.605 56.945 55.300 0.067 0.000 1.125 141 M CB -0.147 32.488 32.600 0.058 0.000 1.339 141 M HN -0.210 nan 8.290 nan 0.000 0.409 142 K N -1.300 119.150 120.400 0.084 0.000 2.089 142 K HA -0.268 4.051 4.320 -0.001 0.000 0.210 142 K C 2.300 178.959 176.600 0.099 0.000 1.048 142 K CA 1.783 58.122 56.287 0.087 0.000 0.926 142 K CB -0.764 31.791 32.500 0.092 0.000 0.714 142 K HN 0.583 nan 8.250 nan 0.000 0.448 143 H N 1.089 120.172 119.070 0.022 0.000 2.321 143 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 143 H C 1.959 177.295 175.328 0.014 0.000 1.087 143 H CA 1.303 57.359 56.048 0.013 0.000 1.319 143 H CB 0.390 30.159 29.762 0.011 0.000 1.379 143 H HN 0.008 nan 8.280 nan 0.000 0.501 144 K N 0.758 121.167 120.400 0.015 0.000 2.089 144 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 144 K C 2.368 178.934 176.600 -0.058 0.000 1.048 144 K CA 1.279 57.547 56.287 -0.031 0.000 0.926 144 K CB -0.495 32.018 32.500 0.021 0.000 0.714 144 K HN 0.428 nan 8.250 nan 0.000 0.448 145 I N 0.197 120.754 120.570 -0.021 0.000 2.252 145 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 145 I C 2.764 178.850 176.117 -0.052 0.000 1.102 145 I CA 0.999 62.291 61.300 -0.013 0.000 1.385 145 I CB -0.287 37.729 38.000 0.027 0.000 1.064 145 I HN 0.173 nan 8.210 nan 0.000 0.414 146 R N 1.238 121.684 120.500 -0.091 0.000 2.096 146 R HA -0.235 4.104 4.340 -0.001 0.000 0.240 146 R C 2.159 178.360 176.300 -0.165 0.000 1.139 146 R CA 1.933 57.952 56.100 -0.135 0.000 0.952 146 R CB -0.165 30.045 30.300 -0.150 0.000 0.854 146 R HN 0.371 nan 8.270 nan 0.000 0.436 147 E N 0.157 120.207 120.200 -0.251 0.000 2.033 147 E HA -0.241 4.108 4.350 -0.001 0.000 0.199 147 E C 2.063 178.609 176.600 -0.089 0.000 1.011 147 E CA 1.849 58.136 56.400 -0.188 0.000 0.815 147 E CB -0.122 29.465 29.700 -0.188 0.000 0.755 147 E HN 0.308 nan 8.360 nan 0.000 0.451 148 I N 0.807 121.337 120.570 -0.067 0.000 2.087 148 I HA -0.318 3.852 4.170 -0.001 0.000 0.240 148 I C 2.518 178.620 176.117 -0.026 0.000 1.054 148 I CA 1.608 62.887 61.300 -0.035 0.000 1.311 148 I CB -1.038 36.951 38.000 -0.018 0.000 1.024 148 I HN 0.202 nan 8.210 nan 0.000 0.402 149 I N 0.565 121.122 120.570 -0.021 0.000 2.163 149 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 149 I C 2.591 178.722 176.117 0.023 0.000 1.081 149 I CA 1.290 62.590 61.300 -0.000 0.000 1.353 149 I CB -0.404 37.599 38.000 0.004 0.000 1.054 149 I HN 0.246 nan 8.210 nan 0.000 0.407 150 E N 0.356 120.568 120.200 0.021 0.000 2.097 150 E HA -0.328 4.021 4.350 -0.001 0.000 0.196 150 E C 2.074 178.712 176.600 0.064 0.000 1.000 150 E CA 1.724 58.182 56.400 0.096 0.000 0.804 150 E CB -0.188 29.562 29.700 0.083 0.000 0.740 150 E HN 0.510 nan 8.360 nan 0.000 0.454 151 E N 0.571 120.769 120.200 -0.003 0.000 2.047 151 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 151 E C 1.915 178.472 176.600 -0.072 0.000 0.987 151 E CA 0.978 57.347 56.400 -0.050 0.000 0.799 151 E CB 0.204 29.876 29.700 -0.047 0.000 0.752 151 E HN 0.139 nan 8.360 nan 0.000 0.449 152 E N 0.715 120.890 120.200 -0.041 0.000 2.072 152 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 152 E C 2.024 178.599 176.600 -0.042 0.000 0.985 152 E CA 0.777 57.149 56.400 -0.048 0.000 0.801 152 E CB -0.204 29.475 29.700 -0.034 0.000 0.750 152 E HN 0.366 nan 8.360 nan 0.000 0.452 153 E N 0.970 121.184 120.200 0.024 0.000 2.153 153 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 153 E C 2.001 178.693 176.600 0.153 0.000 0.988 153 E CA 0.594 57.069 56.400 0.126 0.000 0.811 153 E CB -0.101 29.760 29.700 0.268 0.000 0.746 153 E HN 0.448 nan 8.360 nan 0.000 0.466 154 E N 0.688 120.829 120.200 -0.098 0.000 2.085 154 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 154 E C 2.123 178.476 176.600 -0.411 0.000 0.994 154 E CA 0.933 56.952 56.400 -0.634 0.000 0.801 154 E CB 0.069 29.115 29.700 -1.090 0.000 0.743 154 E HN 0.173 nan 8.360 nan 0.000 0.453 155 I N 0.826 121.246 120.570 -0.249 0.000 2.286 155 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 155 I C 1.899 177.929 176.117 -0.144 0.000 1.104 155 I CA 1.088 62.279 61.300 -0.182 0.000 1.397 155 I CB -1.208 36.711 38.000 -0.136 0.000 1.072 155 I HN 0.175 nan 8.210 nan 0.000 0.417 156 N N 0.499 119.116 118.700 -0.138 0.000 2.132 156 N HA -0.257 4.482 4.740 -0.001 0.000 0.191 156 N C 1.852 177.183 175.510 -0.298 0.000 1.015 156 N CA 1.537 54.448 53.050 -0.231 0.000 0.864 156 N CB -0.247 38.063 38.487 -0.295 0.000 1.006 156 N HN 0.319 nan 8.380 nan 0.000 0.430 157 Y N 0.546 120.729 120.300 -0.196 0.000 2.286 157 Y HA 0.025 4.575 4.550 -0.002 0.000 0.293 157 Y C 2.253 178.081 175.900 -0.121 0.000 1.124 157 Y CA 0.816 58.837 58.100 -0.133 0.000 1.178 157 Y CB 0.032 38.498 38.460 0.011 0.000 1.010 157 Y HN 0.150 nan 8.280 nan 0.000 0.536 158 M N -0.975 118.613 119.600 -0.020 0.000 2.461 158 M HA 0.226 4.706 4.480 -0.001 0.000 0.255 158 M C 1.331 177.602 176.300 -0.049 0.000 1.137 158 M CA 0.999 56.275 55.300 -0.040 0.000 1.086 158 M CB 0.227 32.763 32.600 -0.107 0.000 1.356 158 M HN 0.091 nan 8.290 nan 0.000 0.487 159 K N 1.615 121.972 120.400 -0.071 0.000 2.509 159 K HA 0.230 4.550 4.320 -0.001 0.000 0.205 159 K C 1.782 178.346 176.600 -0.061 0.000 1.336 159 K CA 0.027 56.280 56.287 -0.056 0.000 0.912 159 K CB -0.100 32.368 32.500 -0.052 0.000 1.568 159 K HN 0.213 nan 8.250 nan 0.000 0.475 160 R N 0.411 120.857 120.500 -0.091 0.000 2.153 160 R HA 0.268 4.607 4.340 -0.001 0.000 0.218 160 R C 2.183 178.436 176.300 -0.079 0.000 1.072 160 R CA 1.130 57.185 56.100 -0.076 0.000 0.990 160 R CB -0.477 29.781 30.300 -0.070 0.000 0.889 160 R HN 0.122 nan 8.270 nan 0.000 0.452 161 M N 0.778 120.251 119.600 -0.213 0.000 2.175 161 M HA 0.063 4.542 4.480 -0.001 0.000 0.264 161 M C 0.528 176.879 176.300 0.084 0.000 1.063 161 M CA 1.556 56.701 55.300 -0.258 0.000 1.119 161 M CB 0.120 32.181 32.600 -0.898 0.000 1.377 161 M HN 0.485 nan 8.290 nan 0.000 0.415 162 G N -0.288 108.521 108.800 0.016 0.000 2.629 162 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.686 162 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.686 162 G C -0.059 174.895 174.900 0.090 0.000 1.232 162 G CA -0.108 45.038 45.100 0.077 0.000 0.803 162 G HN 0.285 nan 8.290 nan 0.000 0.638 163 K N 0.118 120.564 120.400 0.075 0.000 2.044 163 K HA -0.161 4.158 4.320 -0.001 0.000 0.210 163 K C 2.569 179.230 176.600 0.102 0.000 1.049 163 K CA 2.014 58.346 56.287 0.075 0.000 0.927 163 K CB -0.123 32.412 32.500 0.057 0.000 0.713 163 K HN 0.516 nan 8.250 nan 0.000 0.443 164 R N -0.544 120.023 120.500 0.112 0.000 2.073 164 R HA -0.164 4.175 4.340 -0.001 0.000 0.229 164 R C 2.231 178.641 176.300 0.182 0.000 1.120 164 R CA 1.440 57.608 56.100 0.113 0.000 0.967 164 R CB -0.420 29.925 30.300 0.076 0.000 0.862 164 R HN 0.410 nan 8.270 nan 0.000 0.436 165 W N 1.166 122.459 121.300 -0.011 0.000 2.354 165 W HA -0.176 4.484 4.660 -0.001 0.000 0.315 165 W C 1.829 178.338 176.519 -0.017 0.000 1.206 165 W CA 1.264 58.593 57.345 -0.026 0.000 1.290 165 W CB -0.912 28.515 29.460 -0.055 0.000 1.152 165 W HN -0.062 nan 8.180 nan 0.000 0.489 166 V N 1.360 121.385 119.914 0.185 0.000 2.231 166 V HA -0.428 3.692 4.120 -0.001 0.000 0.248 166 V C 2.394 178.586 176.094 0.164 0.000 1.054 166 V CA 3.239 65.604 62.300 0.109 0.000 1.015 166 V CB -1.608 30.271 31.823 0.093 0.000 0.638 166 V HN 0.212 nan 8.190 nan 0.000 0.444 167 T N -0.358 114.281 114.554 0.142 0.000 2.620 167 T HA -0.305 4.044 4.350 -0.001 0.000 0.267 167 T C 1.586 176.359 174.700 0.122 0.000 1.044 167 T CA 1.917 64.087 62.100 0.117 0.000 1.161 167 T CB -0.606 68.316 68.868 0.091 0.000 0.862 167 T HN 0.477 nan 8.240 nan 0.000 0.438 168 D N 0.703 121.186 120.400 0.139 0.000 2.265 168 D HA -0.033 4.606 4.640 -0.001 0.000 0.208 168 D C 1.733 178.122 176.300 0.147 0.000 0.977 168 D CA 0.597 54.672 54.000 0.125 0.000 0.871 168 D CB -0.195 40.670 40.800 0.108 0.000 0.925 168 D HN 0.215 nan 8.370 nan 0.000 0.485 169 L N 0.607 121.946 121.223 0.194 0.000 2.375 169 L HA 0.013 4.352 4.340 -0.001 0.000 0.215 169 L C 2.081 179.045 176.870 0.156 0.000 1.108 169 L CA 0.649 55.603 54.840 0.190 0.000 0.830 169 L CB -0.377 41.819 42.059 0.228 0.000 0.959 169 L HN -0.205 nan 8.230 nan 0.000 0.457 170 K N 0.517 121.000 120.400 0.138 0.000 2.052 170 K HA -0.269 4.050 4.320 -0.001 0.000 0.215 170 K C 2.010 178.662 176.600 0.086 0.000 1.053 170 K CA 1.359 57.711 56.287 0.108 0.000 0.934 170 K CB -0.373 32.180 32.500 0.090 0.000 0.717 170 K HN 0.219 nan 8.250 nan 0.000 0.450 171 K N 0.270 120.718 120.400 0.079 0.000 2.117 171 K HA -0.199 4.121 4.320 -0.001 0.000 0.215 171 K C 1.876 178.519 176.600 0.072 0.000 1.053 171 K CA 2.010 58.337 56.287 0.068 0.000 0.935 171 K CB -0.215 32.325 32.500 0.067 0.000 0.719 171 K HN 0.088 nan 8.250 nan 0.000 0.460 172 L N -0.072 121.203 121.223 0.087 0.000 2.592 172 L HA 0.164 4.503 4.340 -0.001 0.000 0.227 172 L C 0.326 177.253 176.870 0.095 0.000 1.127 172 L CA -0.041 54.853 54.840 0.090 0.000 0.884 172 L CB 0.115 42.230 42.059 0.095 0.000 1.065 172 L HN 0.139 nan 8.230 nan 0.000 0.457 173 R N -0.603 119.949 120.500 0.086 0.000 3.875 173 R HA -0.144 4.195 4.340 -0.001 0.000 0.321 173 R C 0.330 176.655 176.300 0.042 0.000 1.196 173 R CA 0.977 57.115 56.100 0.064 0.000 0.868 173 R CB -2.728 27.614 30.300 0.070 0.000 1.333 173 R HN 0.538 nan 8.270 nan 0.000 0.522 174 T N -0.485 114.108 114.554 0.066 0.000 2.913 174 T HA 0.516 4.865 4.350 -0.001 0.000 0.287 174 T C 0.583 175.234 174.700 -0.081 0.000 1.008 174 T CA -0.369 61.752 62.100 0.035 0.000 1.067 174 T CB 2.096 71.044 68.868 0.134 0.000 0.996 174 T HN 0.382 nan 8.240 nan 0.000 0.513 175 N N 0.646 119.172 118.700 -0.291 0.000 3.550 175 N HA 0.211 4.950 4.740 -0.001 0.000 0.345 175 N C 0.326 175.521 175.510 -0.526 0.000 1.647 175 N CA -1.030 51.551 53.050 -0.781 0.000 0.737 175 N CB 0.071 38.017 38.487 -0.903 0.000 2.178 175 N HN 0.833 nan 8.380 nan 0.000 0.638 176 W N -0.190 120.803 121.300 -0.510 0.000 2.905 176 W HA 0.514 5.174 4.660 0.000 0.000 0.251 176 W C -0.108 176.320 176.519 -0.151 0.000 1.305 176 W CA -0.648 56.576 57.345 -0.201 0.000 1.465 176 W CB -0.427 28.959 29.460 -0.124 0.000 1.122 176 W HN 0.119 nan 8.180 nan 0.000 0.659 177 I N 3.852 124.100 120.570 -0.538 0.000 2.505 177 I HA 0.025 4.195 4.170 -0.001 0.000 0.287 177 I C 0.300 176.248 176.117 -0.282 0.000 1.104 177 I CA 0.493 61.586 61.300 -0.345 0.000 1.387 177 I CB 0.390 38.154 38.000 -0.393 0.000 1.404 177 I HN -0.096 nan 8.210 nan 0.000 0.528 178 K N 7.066 127.290 120.400 -0.294 0.000 2.624 178 K HA 0.133 4.453 4.320 -0.001 0.000 0.200 178 K C 0.482 176.732 176.600 -0.584 0.000 1.036 178 K CA -0.214 55.730 56.287 -0.572 0.000 1.029 178 K CB 1.308 33.458 32.500 -0.584 0.000 1.317 178 K HN 0.593 nan 8.250 nan 0.000 0.555 179 E N 1.375 121.320 120.200 -0.425 0.000 2.216 179 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 179 E C 1.277 177.789 176.600 -0.148 0.000 0.988 179 E CA 1.067 57.349 56.400 -0.197 0.000 0.834 179 E CB -0.099 29.563 29.700 -0.063 0.000 0.772 179 E HN 0.580 nan 8.360 nan 0.000 0.479 180 Y N -0.577 119.700 120.300 -0.038 0.000 2.569 180 Y HA 0.019 4.568 4.550 -0.001 0.000 0.293 180 Y C 1.627 177.525 175.900 -0.003 0.000 1.144 180 Y CA 0.314 58.397 58.100 -0.027 0.000 1.321 180 Y CB -0.326 38.086 38.460 -0.079 0.000 0.982 180 Y HN -0.006 nan 8.280 nan 0.000 0.558 181 L N 0.052 121.228 121.223 -0.078 0.000 2.240 181 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 181 L C 1.745 178.652 176.870 0.063 0.000 1.106 181 L CA 0.899 55.765 54.840 0.043 0.000 0.793 181 L CB -0.275 41.733 42.059 -0.086 0.000 0.927 181 L HN 0.225 nan 8.230 nan 0.000 0.446 182 D N -0.813 119.613 120.400 0.044 0.000 2.202 182 D HA -0.112 4.527 4.640 -0.001 0.000 0.214 182 D C 2.268 178.616 176.300 0.080 0.000 0.967 182 D CA 1.950 55.999 54.000 0.082 0.000 0.871 182 D CB -0.036 40.820 40.800 0.093 0.000 1.020 182 D HN 0.241 nan 8.370 nan 0.000 0.474 183 T N -0.505 114.098 114.554 0.082 0.000 2.821 183 T HA 0.065 4.415 4.350 -0.001 0.000 0.267 183 T C 1.125 175.887 174.700 0.105 0.000 1.046 183 T CA 0.757 62.913 62.100 0.093 0.000 1.139 183 T CB -0.345 68.586 68.868 0.104 0.000 0.871 183 T HN 0.104 nan 8.240 nan 0.000 0.454 184 A N 3.429 126.323 122.820 0.123 0.000 2.531 184 A HA 0.396 4.715 4.320 -0.001 0.000 0.236 184 A C -0.550 177.083 177.584 0.082 0.000 1.062 184 A CA -0.948 51.150 52.037 0.102 0.000 0.760 184 A CB 0.225 19.288 19.000 0.105 0.000 0.995 184 A HN 0.386 nan 8.150 nan 0.000 0.501 185 P HA 0.065 nan 4.420 nan 0.000 0.231 185 P C -0.162 177.173 177.300 0.058 0.000 1.168 185 P CA 0.773 63.915 63.100 0.070 0.000 0.779 185 P CB 0.092 31.831 31.700 0.066 0.000 0.844 186 V N 0.433 120.371 119.914 0.040 0.000 2.851 186 V HA 0.320 4.439 4.120 -0.001 0.000 0.307 186 V C -0.292 175.829 176.094 0.044 0.000 1.129 186 V CA -0.738 61.584 62.300 0.037 0.000 0.932 186 V CB 2.702 34.529 31.823 0.008 0.000 1.024 186 V HN -0.150 nan 8.190 nan 0.000 0.426 187 L N 4.778 126.038 121.223 0.061 0.000 2.334 187 L HA 0.663 5.003 4.340 -0.001 0.000 0.276 187 L C -0.834 176.081 176.870 0.074 0.000 1.014 187 L CA -0.639 54.242 54.840 0.067 0.000 0.815 187 L CB 2.178 44.288 42.059 0.084 0.000 1.268 187 L HN 0.470 nan 8.230 nan 0.000 0.428 188 I N 3.914 124.525 120.570 0.069 0.000 2.382 188 I HA 0.299 4.468 4.170 -0.001 0.000 0.285 188 I C -0.884 175.287 176.117 0.089 0.000 1.007 188 I CA -0.599 60.763 61.300 0.103 0.000 1.142 188 I CB 1.759 39.823 38.000 0.107 0.000 1.289 188 I HN 0.308 nan 8.210 nan 0.000 0.453 189 L N 7.588 128.882 121.223 0.119 0.000 2.289 189 L HA 0.496 4.836 4.340 -0.001 0.000 0.285 189 L C -0.209 176.697 176.870 0.060 0.000 1.049 189 L CA -0.079 54.780 54.840 0.033 0.000 0.804 189 L CB 1.261 43.353 42.059 0.056 0.000 1.195 189 L HN 0.414 nan 8.230 nan 0.000 0.428 190 I N 3.486 123.978 120.570 -0.131 0.000 2.355 190 I HA 0.359 4.528 4.170 -0.001 0.000 0.288 190 I C -0.834 175.146 176.117 -0.229 0.000 0.999 190 I CA -0.142 61.061 61.300 -0.162 0.000 1.163 190 I CB 0.694 38.595 38.000 -0.164 0.000 1.316 190 I HN 0.336 nan 8.210 nan 0.000 0.454 191 F N 5.523 125.380 119.950 -0.156 0.000 2.436 191 F HA 0.405 4.931 4.527 -0.002 0.000 0.340 191 F C 0.472 176.218 175.800 -0.091 0.000 1.113 191 F CA -0.981 56.961 58.000 -0.098 0.000 1.022 191 F CB 1.433 40.380 39.000 -0.087 0.000 1.128 191 F HN 0.356 nan 8.300 nan 0.000 0.466 192 K N 2.727 123.190 120.400 0.106 0.000 2.298 192 K HA 0.312 4.631 4.320 -0.001 0.000 0.280 192 K C -0.961 175.699 176.600 0.099 0.000 1.032 192 K CA -0.688 55.653 56.287 0.091 0.000 0.958 192 K CB 0.792 33.337 32.500 0.074 0.000 0.978 192 K HN 0.645 nan 8.250 nan 0.000 0.472 193 Q N 2.227 122.088 119.800 0.101 0.000 2.337 193 Q HA 0.058 4.397 4.340 -0.001 0.000 0.255 193 Q C 1.042 177.144 176.000 0.171 0.000 0.997 193 Q CA -0.559 55.335 55.803 0.152 0.000 0.925 193 Q CB 1.388 30.285 28.738 0.265 0.000 1.212 193 Q HN 0.702 nan 8.270 nan 0.000 0.436 194 V N -0.007 119.929 119.914 0.037 0.000 3.041 194 V HA -0.051 4.068 4.120 -0.001 0.000 0.260 194 V C 0.257 176.314 176.094 -0.062 0.000 1.105 194 V CA 1.226 63.530 62.300 0.007 0.000 1.125 194 V CB -0.979 30.842 31.823 -0.004 0.000 0.730 194 V HN 0.891 nan 8.190 nan 0.000 0.479 195 H N -2.213 116.742 119.070 -0.191 0.000 2.966 195 H HA 0.873 5.428 4.556 -0.001 0.000 0.330 195 H C -0.256 174.534 175.328 -0.897 0.000 1.292 195 H CA -0.382 55.260 56.048 -0.677 0.000 1.127 195 H CB 1.273 30.699 29.762 -0.560 0.000 1.863 195 H HN 0.258 nan 8.280 nan 0.000 0.543 196 G N -0.716 107.443 108.800 -1.068 0.000 2.798 196 G HA2 0.565 4.525 3.960 -0.001 0.000 0.286 196 G HA3 0.565 4.525 3.960 -0.001 0.000 0.286 196 G C -1.883 172.653 174.900 -0.607 0.000 1.389 196 G CA -1.037 43.706 45.100 -0.595 0.000 0.894 196 G HN 0.384 nan 8.290 nan 0.000 0.488 197 F N 0.214 120.074 119.950 -0.150 0.000 2.518 197 F HA 0.577 5.103 4.527 -0.001 0.000 0.323 197 F C 1.178 176.949 175.800 -0.048 0.000 1.129 197 F CA -0.183 57.752 58.000 -0.107 0.000 0.920 197 F CB 2.241 41.170 39.000 -0.118 0.000 1.160 197 F HN 0.691 nan 8.300 nan 0.000 0.440 198 A N 3.139 126.030 122.820 0.118 0.000 1.908 198 A HA 0.189 4.508 4.320 -0.001 0.000 0.211 198 A C 1.602 179.241 177.584 0.090 0.000 1.225 198 A CA 3.142 55.229 52.037 0.083 0.000 0.689 198 A CB -0.859 18.172 19.000 0.052 0.000 0.843 198 A HN 1.406 nan 8.150 nan 0.000 0.472 199 A N -2.641 120.226 122.820 0.079 0.000 2.557 199 A HA 0.020 4.339 4.320 -0.001 0.000 0.183 199 A C 1.050 178.657 177.584 0.038 0.000 1.851 199 A CA 0.845 52.912 52.037 0.050 0.000 1.521 199 A CB -1.333 17.692 19.000 0.041 0.000 1.343 199 A HN 0.836 nan 8.150 nan 0.000 0.335 200 N N 0.621 119.347 118.700 0.042 0.000 2.571 200 N HA 0.328 5.068 4.740 -0.001 0.000 0.189 200 N C 1.227 176.766 175.510 0.049 0.000 1.154 200 N CA 1.085 54.157 53.050 0.035 0.000 0.907 200 N CB 0.093 38.597 38.487 0.029 0.000 0.977 200 N HN 1.490 nan 8.380 nan 0.000 0.449 201 G N 0.419 109.268 108.800 0.082 0.000 2.189 201 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.267 201 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.267 201 G C -0.060 174.983 174.900 0.239 0.000 0.975 201 G CA 0.182 45.361 45.100 0.132 0.000 0.644 201 G HN 0.447 nan 8.290 nan 0.000 0.537 202 K N 0.719 121.198 120.400 0.132 0.000 2.401 202 K HA 0.278 4.597 4.320 -0.001 0.000 0.278 202 K C 0.867 177.447 176.600 -0.033 0.000 1.018 202 K CA -0.265 56.052 56.287 0.049 0.000 0.981 202 K CB 0.584 33.087 32.500 0.004 0.000 0.933 202 K HN 0.241 nan 8.250 nan 0.000 0.477 203 K N 2.744 123.014 120.400 -0.216 0.000 2.484 203 K HA -0.090 4.230 4.320 -0.001 0.000 0.280 203 K C -0.360 176.023 176.600 -0.362 0.000 1.013 203 K CA 0.662 56.631 56.287 -0.529 0.000 1.029 203 K CB 0.421 32.574 32.500 -0.579 0.000 0.902 203 K HN 0.328 nan 8.250 nan 0.000 0.481 204 K N 3.459 123.609 120.400 -0.418 0.000 2.274 204 K HA 0.209 4.528 4.320 -0.001 0.000 0.262 204 K C -1.068 175.309 176.600 -0.372 0.000 0.961 204 K CA -0.767 55.367 56.287 -0.256 0.000 0.833 204 K CB 1.316 33.737 32.500 -0.132 0.000 1.102 204 K HN 0.267 nan 8.250 nan 0.000 0.436 205 V N 4.571 124.316 119.914 -0.282 0.000 2.614 205 V HA 0.068 4.188 4.120 -0.001 0.000 0.291 205 V C -0.012 175.848 176.094 -0.391 0.000 1.049 205 V CA -0.091 61.948 62.300 -0.436 0.000 1.038 205 V CB 0.845 32.330 31.823 -0.563 0.000 0.980 205 V HN 0.816 nan 8.190 nan 0.000 0.481 206 H N 4.160 122.942 119.070 -0.480 0.000 2.410 206 H HA 0.304 4.859 4.556 -0.001 0.000 0.232 206 H C -0.914 174.231 175.328 -0.305 0.000 1.535 206 H CA -0.761 55.091 56.048 -0.326 0.000 1.310 206 H CB 0.128 29.783 29.762 -0.179 0.000 1.518 206 H HN 0.622 nan 8.280 nan 0.000 0.545 207 Y N 0.590 120.931 120.300 0.069 0.000 2.944 207 Y HA -0.237 4.313 4.550 -0.001 0.000 0.340 207 Y C 0.461 176.426 175.900 0.109 0.000 1.275 207 Y CA 0.213 58.308 58.100 -0.009 0.000 1.590 207 Y CB -0.560 37.930 38.460 0.051 0.000 1.218 207 Y HN 0.530 nan 8.280 nan 0.000 0.576 208 Y N 0.735 121.120 120.300 0.142 0.000 3.001 208 Y HA -0.394 4.156 4.550 -0.001 0.000 0.207 208 Y C 1.180 177.125 175.900 0.076 0.000 1.231 208 Y CA 0.526 58.685 58.100 0.099 0.000 1.024 208 Y CB -1.969 36.553 38.460 0.103 0.000 1.267 208 Y HN 0.751 nan 8.280 nan 0.000 0.501 209 N N 0.114 118.906 118.700 0.153 0.000 2.084 209 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 209 N C 1.654 177.242 175.510 0.130 0.000 1.030 209 N CA 1.484 54.596 53.050 0.103 0.000 0.849 209 N CB -0.366 38.166 38.487 0.075 0.000 1.012 209 N HN 0.715 nan 8.380 nan 0.000 0.423 210 E N 0.628 120.901 120.200 0.122 0.000 2.058 210 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 210 E C 1.839 178.516 176.600 0.129 0.000 0.997 210 E CA 1.324 57.790 56.400 0.109 0.000 0.801 210 E CB -0.179 29.572 29.700 0.085 0.000 0.746 210 E HN 0.478 nan 8.360 nan 0.000 0.450 211 I N 0.751 121.416 120.570 0.157 0.000 2.208 211 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 211 I C 2.478 178.685 176.117 0.150 0.000 1.097 211 I CA 1.186 62.569 61.300 0.137 0.000 1.363 211 I CB -0.201 37.879 38.000 0.132 0.000 1.051 211 I HN 0.108 nan 8.210 nan 0.000 0.413 212 S N 0.267 116.084 115.700 0.194 0.000 2.368 212 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 212 S C 2.026 176.844 174.600 0.363 0.000 1.030 212 S CA 1.334 59.693 58.200 0.266 0.000 0.999 212 S CB -0.392 62.957 63.200 0.248 0.000 0.844 212 S HN 0.252 nan 8.310 nan 0.000 0.459 213 V N 1.515 121.622 119.914 0.321 0.000 2.719 213 V HA -0.061 4.059 4.120 -0.001 0.000 0.252 213 V C 2.324 178.525 176.094 0.178 0.000 1.065 213 V CA 1.441 63.950 62.300 0.349 0.000 1.086 213 V CB -0.703 31.258 31.823 0.230 0.000 0.700 213 V HN 0.407 nan 8.190 nan 0.000 0.467 214 S N 0.080 115.861 115.700 0.135 0.000 2.371 214 S HA -0.075 4.395 4.470 -0.001 0.000 0.224 214 S C 1.926 176.571 174.600 0.075 0.000 1.029 214 S CA 1.287 59.538 58.200 0.085 0.000 0.978 214 S CB -0.279 62.963 63.200 0.070 0.000 0.833 214 S HN 0.464 nan 8.310 nan 0.000 0.466 215 I N 1.937 122.562 120.570 0.093 0.000 2.145 215 I HA -0.318 3.851 4.170 -0.001 0.000 0.244 215 I C 2.562 178.699 176.117 0.032 0.000 1.075 215 I CA 1.463 62.805 61.300 0.070 0.000 1.332 215 I CB -0.347 37.709 38.000 0.094 0.000 1.033 215 I HN 0.287 nan 8.210 nan 0.000 0.410 216 A N -0.987 121.839 122.820 0.010 0.000 1.969 216 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 216 A C 2.468 180.040 177.584 -0.020 0.000 1.169 216 A CA 1.656 53.620 52.037 -0.121 0.000 0.635 216 A CB -1.223 17.550 19.000 -0.378 0.000 0.810 216 A HN 0.656 nan 8.150 nan 0.000 0.445 217 C N -0.523 118.805 119.300 0.047 0.000 2.457 217 C HA 0.157 4.616 4.460 -0.001 0.000 0.278 217 C C 2.864 177.872 174.990 0.031 0.000 1.309 217 C CA 0.905 59.966 59.018 0.071 0.000 1.735 217 C CB -1.541 26.238 27.740 0.066 0.000 1.992 217 C HN 0.583 nan 8.230 nan 0.000 0.493 218 G N 1.141 109.956 108.800 0.024 0.000 2.514 218 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 218 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 218 G C 1.414 176.321 174.900 0.011 0.000 1.198 218 G CA 1.320 46.431 45.100 0.019 0.000 0.780 218 G HN 0.462 nan 8.290 nan 0.000 0.565 219 L N -0.007 121.214 121.223 -0.003 0.000 2.079 219 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 219 L C 2.688 179.539 176.870 -0.033 0.000 1.081 219 L CA 1.173 56.005 54.840 -0.012 0.000 0.752 219 L CB -0.890 41.136 42.059 -0.055 0.000 0.896 219 L HN 0.267 nan 8.230 nan 0.000 0.433 220 L N -1.072 120.119 121.223 -0.053 0.000 2.017 220 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 220 L C 2.306 179.150 176.870 -0.042 0.000 1.073 220 L CA 1.704 56.503 54.840 -0.068 0.000 0.745 220 L CB -0.495 41.539 42.059 -0.041 0.000 0.894 220 L HN 0.183 nan 8.230 nan 0.000 0.432 221 L N -0.697 120.512 121.223 -0.024 0.000 2.083 221 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 221 L C 2.686 179.536 176.870 -0.033 0.000 1.083 221 L CA 1.048 55.870 54.840 -0.030 0.000 0.752 221 L CB -1.067 40.977 42.059 -0.026 0.000 0.899 221 L HN 0.373 nan 8.230 nan 0.000 0.433 222 A N 0.394 123.206 122.820 -0.013 0.000 1.883 222 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 222 A C 2.556 180.146 177.584 0.011 0.000 1.186 222 A CA 2.033 54.074 52.037 0.006 0.000 0.624 222 A CB -0.808 18.253 19.000 0.101 0.000 0.822 222 A HN 0.399 nan 8.150 nan 0.000 0.444 223 A N -0.630 122.191 122.820 0.002 0.000 1.930 223 A HA 0.029 4.349 4.320 -0.001 0.000 0.217 223 A C 2.174 179.737 177.584 -0.034 0.000 1.175 223 A CA 1.413 53.443 52.037 -0.012 0.000 0.627 223 A CB -0.554 18.419 19.000 -0.045 0.000 0.815 223 A HN 0.471 nan 8.150 nan 0.000 0.443 224 L N -1.133 120.059 121.223 -0.050 0.000 2.046 224 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 224 L C 2.846 179.682 176.870 -0.058 0.000 1.077 224 L CA 1.727 56.528 54.840 -0.064 0.000 0.747 224 L CB -0.424 41.593 42.059 -0.070 0.000 0.896 224 L HN 0.475 nan 8.230 nan 0.000 0.432 225 Q N 0.690 120.458 119.800 -0.053 0.000 2.050 225 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 225 Q C 1.903 177.880 176.000 -0.039 0.000 0.980 225 Q CA 2.021 57.790 55.803 -0.057 0.000 0.840 225 Q CB -0.310 28.378 28.738 -0.083 0.000 0.898 225 Q HN 0.343 nan 8.270 nan 0.000 0.424 226 N N -0.699 117.990 118.700 -0.017 0.000 2.348 226 N HA -0.129 4.610 4.740 -0.001 0.000 0.185 226 N C 0.875 176.386 175.510 0.001 0.000 1.019 226 N CA 1.332 54.389 53.050 0.013 0.000 0.880 226 N CB -0.209 38.312 38.487 0.056 0.000 0.965 226 N HN 0.365 nan 8.380 nan 0.000 0.437 227 A N -1.198 121.611 122.820 -0.018 0.000 2.267 227 A HA 0.466 4.785 4.320 -0.001 0.000 0.213 227 A C 1.314 178.887 177.584 -0.018 0.000 1.192 227 A CA 0.449 52.472 52.037 -0.024 0.000 0.851 227 A CB -0.380 18.592 19.000 -0.047 0.000 0.881 227 A HN 0.416 nan 8.150 nan 0.000 0.494 228 G N -0.805 107.986 108.800 -0.016 0.000 2.171 228 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.238 228 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.238 228 G C -0.170 174.724 174.900 -0.009 0.000 1.039 228 G CA 0.381 45.487 45.100 0.010 0.000 0.759 228 G HN 0.437 nan 8.290 nan 0.000 0.501 229 L N -0.777 120.404 121.223 -0.069 0.000 2.303 229 L HA 0.900 5.240 4.340 -0.001 0.000 0.266 229 L C 0.669 177.490 176.870 -0.081 0.000 1.011 229 L CA -1.417 53.347 54.840 -0.127 0.000 0.818 229 L CB 2.185 44.128 42.059 -0.193 0.000 1.326 229 L HN 0.362 nan 8.230 nan 0.000 0.435 230 V N -2.309 117.557 119.914 -0.081 0.000 3.001 230 V HA 0.902 5.021 4.120 -0.001 0.000 0.314 230 V C -0.610 175.433 176.094 -0.086 0.000 1.099 230 V CA -0.221 62.042 62.300 -0.062 0.000 0.989 230 V CB 1.895 33.703 31.823 -0.025 0.000 1.040 230 V HN 0.839 nan 8.190 nan 0.000 0.434 231 T N 0.609 115.108 114.554 -0.093 0.000 2.645 231 T HA 0.664 5.014 4.350 -0.001 0.000 0.300 231 T C -1.734 172.868 174.700 -0.162 0.000 1.210 231 T CA 0.171 62.192 62.100 -0.130 0.000 1.034 231 T CB 1.794 70.597 68.868 -0.109 0.000 1.537 231 T HN 1.923 nan 8.240 nan 0.000 0.492 232 V N 2.018 121.799 119.914 -0.222 0.000 2.524 232 V HA 0.554 4.674 4.120 -0.001 0.000 0.297 232 V C -0.310 175.695 176.094 -0.148 0.000 1.035 232 V CA -0.310 61.872 62.300 -0.196 0.000 0.867 232 V CB 1.533 33.199 31.823 -0.263 0.000 1.004 232 V HN 1.040 nan 8.190 nan 0.000 0.426 233 T N 5.884 120.389 114.554 -0.082 0.000 2.778 233 T HA 0.261 4.611 4.350 -0.001 0.000 0.282 233 T C 0.360 175.039 174.700 -0.035 0.000 0.983 233 T CA 1.129 63.200 62.100 -0.048 0.000 1.193 233 T CB -0.213 68.641 68.868 -0.024 0.000 0.938 233 T HN 1.093 nan 8.240 nan 0.000 0.523 234 T N -0.092 114.446 114.554 -0.026 0.000 2.908 234 T HA 0.681 5.030 4.350 -0.001 0.000 0.290 234 T C -0.196 174.514 174.700 0.017 0.000 1.034 234 T CA -1.052 61.055 62.100 0.012 0.000 1.010 234 T CB 1.895 70.788 68.868 0.041 0.000 1.068 234 T HN 0.424 nan 8.240 nan 0.000 0.481 235 T N 0.245 114.825 114.554 0.043 0.000 3.060 235 T HA 0.511 4.860 4.350 -0.001 0.000 0.367 235 T C -2.965 171.759 174.700 0.040 0.000 1.229 235 T CA -1.622 60.500 62.100 0.036 0.000 1.104 235 T CB 0.400 69.308 68.868 0.067 0.000 1.083 235 T HN 0.428 nan 8.240 nan 0.000 0.524 236 P HA 0.232 nan 4.420 nan 0.000 0.263 236 P C 0.109 177.407 177.300 -0.004 0.000 1.601 236 P CA -0.711 62.396 63.100 0.011 0.000 1.161 236 P CB -0.106 31.596 31.700 0.004 0.000 1.730 237 L N 3.394 124.613 121.223 -0.006 0.000 2.593 237 L HA -0.089 4.251 4.340 -0.001 0.000 0.287 237 L C 1.089 177.942 176.870 -0.027 0.000 1.243 237 L CA 1.065 55.898 54.840 -0.012 0.000 0.890 237 L CB -0.616 41.407 42.059 -0.059 0.000 1.134 237 L HN 0.469 nan 8.230 nan 0.000 0.502 238 N N 1.682 120.375 118.700 -0.013 0.000 2.753 238 N HA -0.244 4.496 4.740 -0.001 0.000 0.251 238 N C 0.561 176.064 175.510 -0.012 0.000 1.097 238 N CA 1.372 54.413 53.050 -0.015 0.000 0.786 238 N CB -1.556 36.914 38.487 -0.029 0.000 1.137 238 N HN 0.752 nan 8.380 nan 0.000 0.566 239 C N -1.265 118.028 119.300 -0.012 0.000 3.228 239 C HA 0.254 4.713 4.460 -0.001 0.000 0.290 239 C C 2.547 177.537 174.990 -0.000 0.000 1.301 239 C CA 0.151 59.164 59.018 -0.008 0.000 1.703 239 C CB -0.448 27.286 27.740 -0.010 0.000 2.141 239 C HN 0.615 nan 8.230 nan 0.000 0.656 240 G N 3.627 112.423 108.800 -0.007 0.000 2.721 240 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 240 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 240 G C -0.053 174.880 174.900 0.056 0.000 1.265 240 G CA 1.697 46.803 45.100 0.009 0.000 0.796 240 G HN 0.411 nan 8.290 nan 0.000 0.620 241 P HA -0.127 nan 4.420 nan 0.000 0.216 241 P C 1.724 179.050 177.300 0.044 0.000 1.153 241 P CA 1.400 64.527 63.100 0.045 0.000 0.858 241 P CB -0.183 31.533 31.700 0.027 0.000 0.789 242 R N -0.689 119.831 120.500 0.032 0.000 2.115 242 R HA 0.026 4.365 4.340 -0.001 0.000 0.230 242 R C 2.614 178.943 176.300 0.048 0.000 1.111 242 R CA 0.892 57.009 56.100 0.029 0.000 0.976 242 R CB -0.727 29.581 30.300 0.013 0.000 0.870 242 R HN 0.241 nan 8.270 nan 0.000 0.445 243 L N -0.220 121.045 121.223 0.070 0.000 2.156 243 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 243 L C 2.644 179.626 176.870 0.187 0.000 1.095 243 L CA 0.888 55.798 54.840 0.116 0.000 0.770 243 L CB -0.301 41.823 42.059 0.108 0.000 0.914 243 L HN 0.140 nan 8.230 nan 0.000 0.439 244 R N -0.062 120.563 120.500 0.208 0.000 2.097 244 R HA -0.186 4.153 4.340 -0.001 0.000 0.236 244 R C 2.239 178.555 176.300 0.028 0.000 1.135 244 R CA 2.022 58.208 56.100 0.143 0.000 0.934 244 R CB -0.344 30.018 30.300 0.103 0.000 0.846 244 R HN 0.104 nan 8.270 nan 0.000 0.431 245 V N 1.115 121.046 119.914 0.029 0.000 2.261 245 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 245 V C 2.301 178.400 176.094 0.008 0.000 1.047 245 V CA 1.756 64.060 62.300 0.006 0.000 1.015 245 V CB -0.564 31.265 31.823 0.010 0.000 0.642 245 V HN 0.361 nan 8.190 nan 0.000 0.446 246 L N -0.439 120.800 121.223 0.027 0.000 2.089 246 L HA -0.188 4.151 4.340 -0.001 0.000 0.213 246 L C 1.959 178.844 176.870 0.024 0.000 1.079 246 L CA 2.037 56.893 54.840 0.028 0.000 0.758 246 L CB -0.325 41.758 42.059 0.039 0.000 0.891 246 L HN 0.274 nan 8.230 nan 0.000 0.433 247 L N -1.186 120.053 121.223 0.025 0.000 2.607 247 L HA 0.306 4.645 4.340 -0.001 0.000 0.228 247 L C 1.335 178.173 176.870 -0.054 0.000 1.123 247 L CA 0.375 55.216 54.840 0.002 0.000 0.890 247 L CB -0.515 41.563 42.059 0.033 0.000 1.103 247 L HN 0.428 nan 8.230 nan 0.000 0.468 248 G N 1.031 109.796 108.800 -0.058 0.000 2.246 248 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.273 248 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.273 248 G C 0.123 174.943 174.900 -0.132 0.000 1.055 248 G CA -0.154 44.901 45.100 -0.075 0.000 0.851 248 G HN 0.165 nan 8.290 nan 0.000 0.500 249 R N -0.202 120.176 120.500 -0.203 0.000 2.532 249 R HA 0.577 4.916 4.340 -0.001 0.000 0.272 249 R C -2.171 173.984 176.300 -0.241 0.000 1.032 249 R CA -2.156 53.755 56.100 -0.315 0.000 1.089 249 R CB 0.127 30.067 30.300 -0.600 0.000 1.098 249 R HN 0.213 nan 8.270 nan 0.000 0.526 250 P HA 0.236 nan 4.420 nan 0.000 0.279 250 P C 0.361 177.516 177.300 -0.241 0.000 1.252 250 P CA -0.423 62.541 63.100 -0.227 0.000 0.811 250 P CB 0.657 32.227 31.700 -0.216 0.000 1.035 251 S N 0.797 116.458 115.700 -0.065 0.000 2.406 251 S HA -0.265 4.205 4.470 -0.001 0.000 0.242 251 S C 1.598 176.169 174.600 -0.048 0.000 1.079 251 S CA 1.995 60.195 58.200 -0.001 0.000 1.133 251 S CB -1.292 61.974 63.200 0.111 0.000 1.005 251 S HN 0.717 nan 8.310 nan 0.000 0.443 252 H N 0.640 119.651 119.070 -0.097 0.000 2.563 252 H HA 0.259 4.814 4.556 -0.001 0.000 0.272 252 H C 0.198 175.427 175.328 -0.165 0.000 1.005 252 H CA 0.460 56.331 56.048 -0.295 0.000 1.171 252 H CB -0.336 29.006 29.762 -0.700 0.000 1.351 252 H HN 0.433 nan 8.280 nan 0.000 0.602 253 E N 1.811 121.797 120.200 -0.356 0.000 2.175 253 E HA 0.289 4.638 4.350 -0.001 0.000 0.278 253 E C -0.383 176.261 176.600 0.073 0.000 0.969 253 E CA -0.868 55.435 56.400 -0.163 0.000 0.796 253 E CB 1.226 30.727 29.700 -0.331 0.000 1.104 253 E HN 0.179 nan 8.360 nan 0.000 0.395 254 K N 2.605 123.120 120.400 0.191 0.000 2.443 254 K HA 0.304 4.624 4.320 -0.001 0.000 0.252 254 K C -0.653 176.023 176.600 0.127 0.000 0.933 254 K CA -1.161 55.241 56.287 0.192 0.000 0.792 254 K CB 1.826 34.367 32.500 0.068 0.000 1.185 254 K HN 0.361 nan 8.250 nan 0.000 0.425 255 L N 3.069 124.221 121.223 -0.118 0.000 2.559 255 L HA -0.045 4.294 4.340 -0.001 0.000 0.274 255 L C 0.707 177.410 176.870 -0.277 0.000 1.205 255 L CA 0.189 54.658 54.840 -0.619 0.000 0.907 255 L CB 0.073 41.779 42.059 -0.588 0.000 1.153 255 L HN 0.745 nan 8.230 nan 0.000 0.490 256 L N 6.307 127.372 121.223 -0.263 0.000 2.370 256 L HA 0.350 4.690 4.340 -0.001 0.000 0.191 256 L C 0.149 176.946 176.870 -0.121 0.000 1.203 256 L CA 1.259 56.023 54.840 -0.126 0.000 0.825 256 L CB 0.316 42.328 42.059 -0.077 0.000 1.048 256 L HN 0.505 nan 8.230 nan 0.000 0.487 257 V N -1.787 118.049 119.914 -0.130 0.000 3.001 257 V HA 0.493 4.612 4.120 -0.001 0.000 0.314 257 V C -0.829 175.200 176.094 -0.109 0.000 1.099 257 V CA -0.878 61.370 62.300 -0.087 0.000 0.989 257 V CB 1.825 33.624 31.823 -0.039 0.000 1.040 257 V HN 0.205 nan 8.190 nan 0.000 0.434 258 L N 3.077 124.261 121.223 -0.065 0.000 2.349 258 L HA 0.661 5.001 4.340 -0.001 0.000 0.278 258 L C -1.433 175.425 176.870 -0.020 0.000 0.996 258 L CA -0.610 54.206 54.840 -0.040 0.000 0.825 258 L CB 1.429 43.478 42.059 -0.017 0.000 1.243 258 L HN 0.724 nan 8.230 nan 0.000 0.412 259 L N 7.447 128.662 121.223 -0.013 0.000 2.316 259 L HA 0.524 4.863 4.340 -0.001 0.000 0.280 259 L C -2.244 174.603 176.870 -0.039 0.000 1.006 259 L CA -1.809 53.006 54.840 -0.041 0.000 0.836 259 L CB 1.704 43.747 42.059 -0.026 0.000 1.221 259 L HN 0.431 nan 8.230 nan 0.000 0.418 260 P HA 0.148 nan 4.420 nan 0.000 0.276 260 P C -0.655 176.593 177.300 -0.086 0.000 1.243 260 P CA -0.142 62.925 63.100 -0.055 0.000 0.768 260 P CB 1.777 33.417 31.700 -0.099 0.000 0.856 261 V N 3.375 123.260 119.914 -0.048 0.000 2.581 261 V HA 0.855 4.975 4.120 -0.001 0.000 0.303 261 V C 0.830 176.874 176.094 -0.084 0.000 1.041 261 V CA 0.173 62.426 62.300 -0.078 0.000 0.907 261 V CB 1.485 33.263 31.823 -0.076 0.000 0.994 261 V HN 0.973 nan 8.190 nan 0.000 0.442 262 G N 2.604 111.330 108.800 -0.124 0.000 2.474 262 G HA2 0.361 4.321 3.960 -0.001 0.000 0.234 262 G HA3 0.361 4.321 3.960 -0.001 0.000 0.234 262 G C -1.949 172.803 174.900 -0.246 0.000 1.204 262 G CA -0.538 44.452 45.100 -0.184 0.000 0.939 262 G HN 0.327 nan 8.290 nan 0.000 0.491 263 Y N 1.635 121.931 120.300 -0.006 0.000 2.354 263 Y HA 0.528 5.078 4.550 -0.001 0.000 0.322 263 Y C -1.673 174.237 175.900 0.017 0.000 1.253 263 Y CA -2.122 55.977 58.100 -0.001 0.000 1.272 263 Y CB 1.058 39.519 38.460 0.000 0.000 1.255 263 Y HN 0.196 nan 8.280 nan 0.000 0.500 264 P HA 0.015 nan 4.420 nan 0.000 0.271 264 P C -0.234 177.148 177.300 0.138 0.000 1.216 264 P CA -0.305 62.878 63.100 0.139 0.000 0.776 264 P CB 0.947 32.710 31.700 0.106 0.000 0.881 265 S N 2.903 118.691 115.700 0.147 0.000 2.569 265 S HA -0.000 4.469 4.470 -0.001 0.000 0.274 265 S C 1.306 175.946 174.600 0.066 0.000 1.353 265 S CA -0.162 58.111 58.200 0.121 0.000 1.023 265 S CB 0.155 63.457 63.200 0.170 0.000 0.876 265 S HN 0.220 nan 8.310 nan 0.000 0.540 266 R N 1.309 121.830 120.500 0.034 0.000 2.316 266 R HA 0.038 4.377 4.340 -0.001 0.000 0.202 266 R C -0.133 176.154 176.300 -0.022 0.000 1.029 266 R CA 0.892 56.994 56.100 0.003 0.000 1.018 266 R CB -1.009 29.288 30.300 -0.006 0.000 0.888 266 R HN 0.743 nan 8.270 nan 0.000 0.471 267 D N -1.249 119.128 120.400 -0.038 0.000 2.650 267 D HA 0.169 4.809 4.640 -0.001 0.000 0.265 267 D C -0.394 175.793 176.300 -0.188 0.000 1.339 267 D CA -0.253 53.683 54.000 -0.107 0.000 0.816 267 D CB 0.431 41.153 40.800 -0.129 0.000 1.091 267 D HN -0.040 nan 8.370 nan 0.000 0.483 268 A N 1.315 124.094 122.820 -0.068 0.000 2.548 268 A HA 0.436 4.756 4.320 -0.001 0.000 0.247 268 A C 0.849 178.379 177.584 -0.091 0.000 1.067 268 A CA 0.134 52.166 52.037 -0.008 0.000 0.757 268 A CB -0.166 18.916 19.000 0.135 0.000 0.996 268 A HN 0.256 nan 8.150 nan 0.000 0.504 269 T N -0.140 114.313 114.554 -0.168 0.000 2.918 269 T HA 0.689 5.038 4.350 -0.001 0.000 0.286 269 T C -0.104 174.684 174.700 0.147 0.000 1.026 269 T CA -0.180 61.893 62.100 -0.046 0.000 1.031 269 T CB 1.321 70.104 68.868 -0.141 0.000 1.046 269 T HN 1.564 nan 8.240 nan 0.000 0.479 270 V N -1.016 118.953 119.914 0.091 0.000 2.769 270 V HA 0.790 4.910 4.120 -0.001 0.000 0.312 270 V C -2.522 173.613 176.094 0.069 0.000 1.061 270 V CA -2.437 59.922 62.300 0.098 0.000 0.931 270 V CB 0.809 32.668 31.823 0.061 0.000 1.010 270 V HN 0.922 nan 8.190 nan 0.000 0.433 271 P HA 0.172 nan 4.420 nan 0.000 0.267 271 P C -0.838 176.483 177.300 0.035 0.000 1.200 271 P CA 0.171 63.302 63.100 0.053 0.000 0.772 271 P CB 0.495 32.229 31.700 0.057 0.000 0.855 272 D N 2.317 122.733 120.400 0.027 0.000 2.402 272 D HA 0.284 4.923 4.640 -0.001 0.000 0.235 272 D C -0.458 175.854 176.300 0.020 0.000 1.226 272 D CA 0.049 54.060 54.000 0.019 0.000 0.918 272 D CB -0.451 40.358 40.800 0.014 0.000 1.043 272 D HN 0.217 nan 8.370 nan 0.000 0.506 273 L N 2.574 123.809 121.223 0.019 0.000 2.323 273 L HA 0.573 4.912 4.340 -0.001 0.000 0.265 273 L C 0.413 177.293 176.870 0.016 0.000 1.012 273 L CA -1.140 53.712 54.840 0.019 0.000 0.820 273 L CB 1.820 43.892 42.059 0.022 0.000 1.334 273 L HN -0.120 nan 8.230 nan 0.000 0.427 274 K N 1.155 121.565 120.400 0.017 0.000 2.221 274 K HA 0.604 4.923 4.320 -0.001 0.000 0.243 274 K C -0.806 175.805 176.600 0.020 0.000 0.968 274 K CA -0.823 55.474 56.287 0.017 0.000 0.846 274 K CB 2.151 34.661 32.500 0.017 0.000 1.141 274 K HN 0.495 nan 8.250 nan 0.000 0.434 275 R N 1.181 121.696 120.500 0.025 0.000 2.486 275 R HA 0.265 4.605 4.340 -0.001 0.000 0.286 275 R C -0.007 176.311 176.300 0.029 0.000 0.999 275 R CA -0.701 55.418 56.100 0.030 0.000 0.993 275 R CB 1.123 31.450 30.300 0.045 0.000 1.084 275 R HN 0.363 nan 8.270 nan 0.000 0.487 276 K N 1.133 121.547 120.400 0.023 0.000 2.469 276 K HA 0.028 4.347 4.320 -0.001 0.000 0.274 276 K C 0.124 176.735 176.600 0.018 0.000 0.983 276 K CA -0.021 56.276 56.287 0.017 0.000 0.974 276 K CB 0.546 33.053 32.500 0.011 0.000 0.913 276 K HN 0.582 nan 8.250 nan 0.000 0.493 277 A N 2.329 125.156 122.820 0.012 0.000 2.346 277 A HA 0.028 4.347 4.320 -0.001 0.000 0.252 277 A C 1.172 178.751 177.584 -0.008 0.000 1.089 277 A CA -0.425 51.616 52.037 0.006 0.000 0.797 277 A CB 0.235 19.238 19.000 0.004 0.000 1.047 277 A HN 0.785 nan 8.150 nan 0.000 0.494 278 L N 0.836 122.044 121.223 -0.025 0.000 2.021 278 L HA -0.246 4.093 4.340 -0.001 0.000 0.215 278 L C 1.895 178.751 176.870 -0.023 0.000 1.074 278 L CA 3.112 57.929 54.840 -0.039 0.000 0.760 278 L CB -0.936 41.086 42.059 -0.061 0.000 0.889 278 L HN 0.941 nan 8.230 nan 0.000 0.433 279 D N -2.627 117.763 120.400 -0.016 0.000 2.371 279 D HA -0.181 4.458 4.640 -0.001 0.000 0.221 279 D C 1.617 177.914 176.300 -0.006 0.000 0.986 279 D CA 0.670 54.664 54.000 -0.010 0.000 0.899 279 D CB -0.260 40.536 40.800 -0.007 0.000 0.902 279 D HN 0.552 nan 8.370 nan 0.000 0.530 280 Q N -0.212 119.585 119.800 -0.005 0.000 2.360 280 Q HA 0.216 4.555 4.340 -0.001 0.000 0.202 280 Q C 1.805 177.803 176.000 -0.004 0.000 0.915 280 Q CA 0.352 56.153 55.803 -0.003 0.000 0.943 280 Q CB 0.294 29.032 28.738 0.000 0.000 1.064 280 Q HN 0.682 nan 8.270 nan 0.000 0.511 281 I N -4.236 116.331 120.570 -0.006 0.000 4.471 281 I HA 0.325 4.494 4.170 -0.001 0.000 0.326 281 I C 0.279 176.391 176.117 -0.008 0.000 1.300 281 I CA -0.324 60.972 61.300 -0.006 0.000 1.237 281 I CB 0.675 38.672 38.000 -0.005 0.000 1.195 281 I HN -0.007 nan 8.210 nan 0.000 0.427 282 M N 2.763 122.356 119.600 -0.011 0.000 2.456 282 M HA 0.688 5.167 4.480 -0.001 0.000 0.324 282 M C -1.932 174.364 176.300 -0.007 0.000 1.124 282 M CA -0.595 54.699 55.300 -0.011 0.000 0.959 282 M CB 2.584 35.174 32.600 -0.016 0.000 1.692 282 M HN -0.082 nan 8.290 nan 0.000 0.444 283 V N 3.429 123.340 119.914 -0.005 0.000 2.488 283 V HA 0.366 4.486 4.120 -0.001 0.000 0.293 283 V C -0.379 175.715 176.094 0.000 0.000 1.027 283 V CA -0.603 61.696 62.300 -0.003 0.000 0.862 283 V CB 1.827 33.648 31.823 -0.004 0.000 1.008 283 V HN 0.972 nan 8.190 nan 0.000 0.428 284 T N 4.328 118.885 114.554 0.005 0.000 2.889 284 T HA 0.594 4.943 4.350 -0.001 0.000 0.291 284 T C -0.278 174.433 174.700 0.019 0.000 0.995 284 T CA -0.183 61.923 62.100 0.011 0.000 1.092 284 T CB 1.700 70.577 68.868 0.014 0.000 0.954 284 T HN 0.352 nan 8.240 nan 0.000 0.506 285 V N 2.999 122.926 119.914 0.022 0.000 2.656 285 V HA 0.452 4.571 4.120 -0.001 0.000 0.307 285 V C -0.372 175.759 176.094 0.063 0.000 1.051 285 V CA -0.862 61.451 62.300 0.022 0.000 0.893 285 V CB 1.933 33.746 31.823 -0.016 0.000 0.999 285 V HN 1.071 nan 8.190 nan 0.000 0.426 286 H N 0.000 119.068 119.070 -0.003 0.000 2.539 286 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 286 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 286 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496