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 2hd0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQASLLKVP DATA SEQUENCE YFVRVQGLLR ICALARKIAG GHYVQMAIIK LGALTGTYVY NHLTPLRDWA DATA SEQUENCE HNGLRDLAVA VEPVVFSRME TKLITWGADT AACGDIINGL PVSARRGQEI DATA SEQUENCE LLGPADGMVS KGWRLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.658 174.600 0.097 0.000 1.055 2 S CA 0.000 58.256 58.200 0.093 0.000 1.107 2 S CB 0.000 63.253 63.200 0.088 0.000 0.593 3 H N 1.819 120.909 119.070 0.034 0.000 2.422 3 H HA 0.216 4.768 4.556 -0.008 0.000 0.298 3 H C 1.021 176.360 175.328 0.018 0.000 1.098 3 H CA 1.941 58.004 56.048 0.024 0.000 1.315 3 H CB 0.012 29.788 29.762 0.024 0.000 1.382 3 H HN 0.246 nan 8.280 nan 0.000 0.523 95 A N 1.632 124.410 122.820 -0.070 0.000 2.511 95 A HA -0.196 4.120 4.320 -0.007 0.000 0.297 95 A C 0.171 177.752 177.584 -0.006 0.000 1.476 95 A CA 1.335 53.331 52.037 -0.070 0.000 0.757 95 A CB -1.540 17.413 19.000 -0.077 0.000 1.072 95 A HN 0.276 nan 8.150 nan 0.000 0.413 96 S N -1.030 114.677 115.700 0.011 0.000 2.462 96 S HA 0.581 5.047 4.470 -0.007 0.000 0.294 96 S C 0.999 175.604 174.600 0.009 0.000 1.144 96 S CA -0.530 57.685 58.200 0.025 0.000 1.088 96 S CB 0.510 63.739 63.200 0.049 0.000 1.009 96 S HN 0.622 nan 8.310 nan 0.000 0.484 97 L N 4.580 125.803 121.223 0.000 0.000 2.456 97 L HA 0.254 4.590 4.340 -0.007 0.000 0.224 97 L C 0.348 177.214 176.870 -0.006 0.000 1.148 97 L CA 1.115 55.952 54.840 -0.005 0.000 0.825 97 L CB -0.530 41.522 42.059 -0.012 0.000 0.937 97 L HN 0.583 nan 8.230 nan 0.000 0.450 98 L N -0.026 121.193 121.223 -0.007 0.000 2.313 98 L HA 0.275 4.610 4.340 -0.007 0.000 0.283 98 L C 0.364 177.229 176.870 -0.008 0.000 1.013 98 L CA -0.499 54.333 54.840 -0.014 0.000 0.816 98 L CB 1.415 43.456 42.059 -0.029 0.000 1.236 98 L HN -0.051 nan 8.230 nan 0.000 0.419 99 K N 3.507 123.902 120.400 -0.007 0.000 2.449 99 K HA 0.274 4.590 4.320 -0.007 0.000 0.237 99 K C -0.929 175.660 176.600 -0.019 0.000 1.265 99 K CA -0.067 56.219 56.287 -0.001 0.000 1.193 99 K CB -0.054 32.448 32.500 0.003 0.000 1.515 99 K HN 0.243 nan 8.250 nan 0.000 0.259 100 V N 1.949 121.844 119.914 -0.031 0.000 2.789 100 V HA 0.251 4.367 4.120 -0.007 0.000 0.311 100 V C -2.350 173.689 176.094 -0.091 0.000 1.073 100 V CA -2.538 59.716 62.300 -0.077 0.000 0.921 100 V CB 2.042 33.802 31.823 -0.105 0.000 1.009 100 V HN 0.326 nan 8.190 nan 0.000 0.426 101 P HA -0.017 nan 4.420 nan 0.000 0.265 101 P C 0.158 177.340 177.300 -0.195 0.000 1.187 101 P CA 0.274 63.261 63.100 -0.188 0.000 0.766 101 P CB 0.324 31.708 31.700 -0.526 0.000 0.820 102 Y N 5.128 125.405 120.300 -0.039 0.000 2.114 102 Y HA -0.290 4.256 4.550 -0.007 0.000 0.282 102 Y C 1.929 177.834 175.900 0.008 0.000 1.165 102 Y CA 1.808 59.921 58.100 0.021 0.000 1.148 102 Y CB -1.103 37.427 38.460 0.118 0.000 0.972 102 Y HN 0.413 nan 8.280 nan 0.000 0.504 103 F N -1.568 118.259 119.950 -0.205 0.000 2.216 103 F HA -0.088 4.436 4.527 -0.004 0.000 0.300 103 F C 1.858 177.512 175.800 -0.243 0.000 1.085 103 F CA 1.245 59.075 58.000 -0.283 0.000 1.326 103 F CB -1.479 37.482 39.000 -0.066 0.000 1.027 103 F HN -0.119 nan 8.300 nan 0.000 0.497 104 V N 1.034 120.405 119.914 -0.905 0.000 2.453 104 V HA -0.161 3.955 4.120 -0.007 0.000 0.247 104 V C 2.614 178.490 176.094 -0.364 0.000 1.048 104 V CA 1.740 63.683 62.300 -0.595 0.000 1.049 104 V CB -0.732 30.705 31.823 -0.644 0.000 0.672 104 V HN 0.305 nan 8.190 nan 0.000 0.457 105 R N -0.268 120.016 120.500 -0.360 0.000 2.081 105 R HA -0.122 4.214 4.340 -0.007 0.000 0.235 105 R C 2.252 178.388 176.300 -0.272 0.000 1.131 105 R CA 1.453 57.398 56.100 -0.259 0.000 0.960 105 R CB -0.519 29.668 30.300 -0.189 0.000 0.856 105 R HN 0.398 nan 8.270 nan 0.000 0.436 106 V N 0.735 120.421 119.914 -0.380 0.000 2.358 106 V HA -0.230 3.886 4.120 -0.007 0.000 0.246 106 V C 2.287 178.221 176.094 -0.266 0.000 1.047 106 V CA 1.634 63.734 62.300 -0.333 0.000 1.035 106 V CB -0.444 31.137 31.823 -0.403 0.000 0.658 106 V HN 0.226 nan 8.190 nan 0.000 0.452 107 Q N 0.866 120.531 119.800 -0.225 0.000 2.096 107 Q HA -0.122 4.214 4.340 -0.007 0.000 0.204 107 Q C 2.226 178.131 176.000 -0.159 0.000 0.982 107 Q CA 2.115 57.819 55.803 -0.165 0.000 0.850 107 Q CB -1.078 27.597 28.738 -0.105 0.000 0.901 107 Q HN 0.588 nan 8.270 nan 0.000 0.422 108 G N 0.152 108.855 108.800 -0.162 0.000 2.418 108 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.217 108 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.217 108 G C 1.346 176.164 174.900 -0.137 0.000 1.158 108 G CA 0.869 45.889 45.100 -0.132 0.000 0.771 108 G HN 0.399 nan 8.290 nan 0.000 0.545 109 L N 0.462 121.584 121.223 -0.169 0.000 2.046 109 L HA 0.121 4.457 4.340 -0.007 0.000 0.208 109 L C 2.619 179.362 176.870 -0.213 0.000 1.077 109 L CA 1.352 56.088 54.840 -0.174 0.000 0.747 109 L CB -0.308 41.636 42.059 -0.191 0.000 0.896 109 L HN 0.191 nan 8.230 nan 0.000 0.432 110 L N -1.237 119.807 121.223 -0.299 0.000 2.376 110 L HA -0.074 4.262 4.340 -0.007 0.000 0.219 110 L C 2.591 179.353 176.870 -0.179 0.000 1.133 110 L CA 0.405 55.011 54.840 -0.390 0.000 0.816 110 L CB -0.539 41.141 42.059 -0.632 0.000 0.933 110 L HN 0.241 nan 8.230 nan 0.000 0.449 111 R N 0.380 120.805 120.500 -0.125 0.000 2.090 111 R HA -0.043 4.292 4.340 -0.007 0.000 0.228 111 R C 2.219 178.500 176.300 -0.031 0.000 1.110 111 R CA 1.189 57.254 56.100 -0.058 0.000 0.973 111 R CB -0.126 30.141 30.300 -0.055 0.000 0.869 111 R HN 0.366 nan 8.270 nan 0.000 0.440 112 I N -0.254 120.288 120.570 -0.048 0.000 2.286 112 I HA -0.283 3.883 4.170 -0.007 0.000 0.245 112 I C 2.397 178.519 176.117 0.009 0.000 1.104 112 I CA 0.757 62.043 61.300 -0.023 0.000 1.397 112 I CB -0.373 37.604 38.000 -0.038 0.000 1.072 112 I HN 0.175 nan 8.210 nan 0.000 0.417 113 C N 1.102 120.404 119.300 0.003 0.000 2.413 113 C HA -0.162 4.294 4.460 -0.007 0.000 0.276 113 C C 3.238 178.324 174.990 0.160 0.000 1.248 113 C CA 1.014 60.086 59.018 0.091 0.000 1.742 113 C CB -1.218 26.582 27.740 0.100 0.000 2.017 113 C HN 0.604 nan 8.230 nan 0.000 0.481 114 A N 0.032 122.934 122.820 0.137 0.000 1.978 114 A HA -0.136 4.180 4.320 -0.007 0.000 0.220 114 A C 1.881 179.534 177.584 0.114 0.000 1.170 114 A CA 1.437 53.569 52.037 0.158 0.000 0.636 114 A CB -0.540 18.534 19.000 0.123 0.000 0.810 114 A HN 0.471 nan 8.150 nan 0.000 0.448 115 L N -1.139 120.132 121.223 0.079 0.000 2.261 115 L HA -0.110 4.225 4.340 -0.007 0.000 0.216 115 L C 2.405 179.322 176.870 0.078 0.000 1.114 115 L CA 1.726 56.604 54.840 0.062 0.000 0.777 115 L CB -0.567 41.516 42.059 0.040 0.000 0.910 115 L HN 0.424 nan 8.230 nan 0.000 0.440 116 A N -2.059 120.824 122.820 0.104 0.000 2.470 116 A HA 0.104 4.420 4.320 -0.007 0.000 0.251 116 A C 2.197 179.895 177.584 0.190 0.000 1.245 116 A CA -0.139 51.970 52.037 0.121 0.000 0.932 116 A CB -0.350 18.707 19.000 0.095 0.000 1.037 116 A HN 0.258 nan 8.150 nan 0.000 0.522 117 R N 0.271 120.883 120.500 0.186 0.000 2.127 117 R HA -0.115 4.220 4.340 -0.007 0.000 0.238 117 R C 0.757 177.155 176.300 0.162 0.000 1.134 117 R CA 1.530 57.747 56.100 0.195 0.000 0.975 117 R CB 0.079 30.462 30.300 0.137 0.000 0.865 117 R HN 0.136 nan 8.270 nan 0.000 0.447 118 K N 0.390 120.868 120.400 0.131 0.000 2.374 118 K HA 0.161 4.476 4.320 -0.007 0.000 0.202 118 K C 0.512 177.186 176.600 0.123 0.000 1.040 118 K CA -0.084 56.245 56.287 0.070 0.000 1.085 118 K CB 0.566 33.081 32.500 0.024 0.000 0.873 118 K HN 0.351 nan 8.250 nan 0.000 0.539 119 I N -1.460 119.220 120.570 0.183 0.000 2.612 119 I HA 0.447 4.613 4.170 -0.007 0.000 0.295 119 I C 0.223 176.451 176.117 0.185 0.000 1.011 119 I CA -1.038 60.347 61.300 0.143 0.000 1.326 119 I CB 1.123 39.182 38.000 0.098 0.000 1.427 119 I HN -0.170 nan 8.210 nan 0.000 0.537 120 A N 4.255 127.152 122.820 0.128 0.000 2.522 120 A HA 0.442 4.757 4.320 -0.007 0.000 0.256 120 A C 1.294 178.935 177.584 0.096 0.000 1.086 120 A CA 0.431 52.541 52.037 0.121 0.000 0.763 120 A CB -0.949 18.102 19.000 0.085 0.000 1.024 120 A HN 1.907 nan 8.150 nan 0.000 0.502 121 G N 1.718 110.565 108.800 0.080 0.000 2.143 121 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.249 121 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.249 121 G C 1.203 176.090 174.900 -0.023 0.000 0.981 121 G CA 0.773 45.947 45.100 0.122 0.000 0.665 121 G HN 1.838 nan 8.290 nan 0.000 0.528 122 G N 0.615 109.269 108.800 -0.243 0.000 2.448 122 G HA2 -0.069 3.887 3.960 -0.007 0.000 0.219 122 G HA3 -0.069 3.887 3.960 -0.007 0.000 0.219 122 G C 1.434 176.153 174.900 -0.302 0.000 1.127 122 G CA 1.834 46.790 45.100 -0.240 0.000 0.766 122 G HN 0.978 nan 8.290 nan 0.000 0.552 123 H N -0.956 117.595 119.070 -0.865 0.000 2.423 123 H HA -0.051 4.501 4.556 -0.007 0.000 0.297 123 H C 1.982 177.173 175.328 -0.228 0.000 1.075 123 H CA 1.123 56.920 56.048 -0.419 0.000 1.342 123 H CB -1.006 28.521 29.762 -0.391 0.000 1.395 123 H HN 0.523 nan 8.280 nan 0.000 0.530 124 Y N 0.876 120.812 120.300 -0.608 0.000 2.220 124 Y HA -0.112 4.433 4.550 -0.008 0.000 0.291 124 Y C 2.987 178.724 175.900 -0.271 0.000 1.129 124 Y CA 0.790 58.596 58.100 -0.490 0.000 1.161 124 Y CB 0.081 38.264 38.460 -0.463 0.000 0.997 124 Y HN 0.014 nan 8.280 nan 0.000 0.522 125 V N 0.264 120.166 119.914 -0.021 0.000 2.407 125 V HA -0.318 3.798 4.120 -0.007 0.000 0.248 125 V C 1.975 178.061 176.094 -0.012 0.000 1.055 125 V CA 1.874 64.164 62.300 -0.018 0.000 1.049 125 V CB -0.609 31.216 31.823 0.004 0.000 0.662 125 V HN 0.478 nan 8.190 nan 0.000 0.455 126 Q N -0.887 118.926 119.800 0.021 0.000 2.119 126 Q HA -0.177 4.158 4.340 -0.007 0.000 0.201 126 Q C 2.248 178.278 176.000 0.049 0.000 0.972 126 Q CA 1.775 57.637 55.803 0.099 0.000 0.847 126 Q CB -0.214 28.665 28.738 0.235 0.000 0.903 126 Q HN 0.668 nan 8.270 nan 0.000 0.433 127 M N 0.322 119.860 119.600 -0.103 0.000 2.159 127 M HA -0.144 4.331 4.480 -0.007 0.000 0.263 127 M C 2.058 178.144 176.300 -0.357 0.000 1.063 127 M CA 1.640 56.656 55.300 -0.473 0.000 1.110 127 M CB -0.074 32.010 32.600 -0.860 0.000 1.374 127 M HN 0.196 nan 8.290 nan 0.000 0.411 128 A N 0.855 123.550 122.820 -0.209 0.000 1.877 128 A HA -0.133 4.182 4.320 -0.007 0.000 0.216 128 A C 1.988 179.521 177.584 -0.086 0.000 1.186 128 A CA 1.769 53.720 52.037 -0.144 0.000 0.620 128 A CB -1.003 17.933 19.000 -0.107 0.000 0.822 128 A HN 0.625 nan 8.150 nan 0.000 0.443 129 I N -0.325 120.213 120.570 -0.053 0.000 2.179 129 I HA -0.266 3.900 4.170 -0.007 0.000 0.242 129 I C 2.281 178.382 176.117 -0.027 0.000 1.088 129 I CA 1.424 62.703 61.300 -0.035 0.000 1.357 129 I CB -0.330 37.659 38.000 -0.018 0.000 1.051 129 I HN 0.299 nan 8.210 nan 0.000 0.409 130 I N 0.545 121.130 120.570 0.025 0.000 2.286 130 I HA -0.271 3.895 4.170 -0.007 0.000 0.248 130 I C 2.381 178.532 176.117 0.057 0.000 1.115 130 I CA 1.418 62.764 61.300 0.077 0.000 1.392 130 I CB -0.315 37.855 38.000 0.282 0.000 1.065 130 I HN 0.169 nan 8.210 nan 0.000 0.418 131 K N 0.571 121.000 120.400 0.048 0.000 2.155 131 K HA -0.061 4.254 4.320 -0.007 0.000 0.203 131 K C 2.097 178.672 176.600 -0.042 0.000 1.052 131 K CA 0.966 57.269 56.287 0.027 0.000 0.948 131 K CB -0.023 32.476 32.500 -0.002 0.000 0.728 131 K HN 0.272 nan 8.250 nan 0.000 0.448 132 L N 0.083 121.273 121.223 -0.054 0.000 2.046 132 L HA -0.137 4.199 4.340 -0.007 0.000 0.208 132 L C 2.445 179.262 176.870 -0.088 0.000 1.077 132 L CA 1.342 56.143 54.840 -0.064 0.000 0.747 132 L CB -0.690 41.333 42.059 -0.059 0.000 0.896 132 L HN 0.361 nan 8.230 nan 0.000 0.432 133 G N -0.658 108.079 108.800 -0.105 0.000 2.440 133 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.218 133 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.218 133 G C 1.745 176.507 174.900 -0.230 0.000 1.154 133 G CA 0.830 45.844 45.100 -0.144 0.000 0.767 133 G HN 0.487 nan 8.290 nan 0.000 0.552 134 A N 1.410 124.044 122.820 -0.311 0.000 1.873 134 A HA -0.080 4.236 4.320 -0.007 0.000 0.218 134 A C 2.446 179.875 177.584 -0.259 0.000 1.193 134 A CA 1.908 53.632 52.037 -0.521 0.000 0.629 134 A CB -0.683 18.093 19.000 -0.372 0.000 0.826 134 A HN 0.773 nan 8.150 nan 0.000 0.447 135 L N -3.176 117.970 121.223 -0.128 0.000 2.456 135 L HA 0.045 4.381 4.340 -0.007 0.000 0.224 135 L C 2.038 178.874 176.870 -0.058 0.000 1.148 135 L CA 1.718 56.520 54.840 -0.063 0.000 0.825 135 L CB -0.935 41.101 42.059 -0.038 0.000 0.937 135 L HN 0.245 nan 8.230 nan 0.000 0.450 136 T N -0.307 114.198 114.554 -0.082 0.000 3.065 136 T HA 0.326 4.672 4.350 -0.007 0.000 0.252 136 T C 1.252 175.928 174.700 -0.041 0.000 1.099 136 T CA 0.754 62.820 62.100 -0.056 0.000 1.063 136 T CB -0.072 68.759 68.868 -0.062 0.000 0.948 136 T HN 0.754 nan 8.240 nan 0.000 0.506 137 G N 1.421 110.185 108.800 -0.060 0.000 2.138 137 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.193 137 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.193 137 G C 0.220 175.150 174.900 0.049 0.000 0.998 137 G CA 0.233 45.340 45.100 0.012 0.000 0.668 137 G HN 0.940 nan 8.290 nan 0.000 0.516 138 T N -1.251 113.259 114.554 -0.073 0.000 2.840 138 T HA 0.720 5.065 4.350 -0.007 0.000 0.287 138 T C -0.650 173.981 174.700 -0.115 0.000 0.991 138 T CA -0.743 61.386 62.100 0.050 0.000 0.964 138 T CB 1.689 70.569 68.868 0.020 0.000 0.954 138 T HN 0.343 nan 8.240 nan 0.000 0.438 139 Y N 2.150 122.575 120.300 0.209 0.000 2.487 139 Y HA 0.642 5.188 4.550 -0.005 0.000 0.337 139 Y C 0.347 176.322 175.900 0.125 0.000 1.076 139 Y CA -0.891 57.247 58.100 0.064 0.000 1.115 139 Y CB 2.135 40.548 38.460 -0.079 0.000 1.235 139 Y HN 0.761 nan 8.280 nan 0.000 0.468 140 V N 1.432 121.408 119.914 0.103 0.000 2.628 140 V HA 0.640 4.756 4.120 -0.007 0.000 0.306 140 V C -1.876 174.240 176.094 0.038 0.000 1.045 140 V CA -0.873 61.511 62.300 0.140 0.000 0.905 140 V CB 1.350 33.183 31.823 0.018 0.000 0.997 140 V HN 0.616 nan 8.190 nan 0.000 0.436 141 Y N 3.331 123.749 120.300 0.197 0.000 2.393 141 Y HA 0.444 4.989 4.550 -0.008 0.000 0.341 141 Y C 1.448 177.456 175.900 0.181 0.000 0.988 141 Y CA -0.434 57.783 58.100 0.195 0.000 1.078 141 Y CB 1.802 40.370 38.460 0.180 0.000 1.203 141 Y HN 0.806 nan 8.280 nan 0.000 0.453 142 N N 1.213 120.130 118.700 0.362 0.000 2.104 142 N HA -0.261 4.475 4.740 -0.007 0.000 0.190 142 N C 1.801 177.466 175.510 0.258 0.000 1.024 142 N CA 1.574 54.796 53.050 0.286 0.000 0.853 142 N CB -0.057 38.555 38.487 0.208 0.000 1.008 142 N HN 0.907 nan 8.380 nan 0.000 0.424 143 H N 0.295 119.482 119.070 0.196 0.000 2.491 143 H HA -0.022 4.530 4.556 -0.007 0.000 0.290 143 H C 1.954 177.363 175.328 0.135 0.000 1.050 143 H CA 0.612 56.741 56.048 0.135 0.000 1.309 143 H CB -0.343 29.476 29.762 0.095 0.000 1.392 143 H HN 0.323 nan 8.280 nan 0.000 0.554 144 L N 1.117 122.115 121.223 -0.375 0.000 2.145 144 L HA 0.052 4.387 4.340 -0.007 0.000 0.201 144 L C 0.674 177.553 176.870 0.015 0.000 1.075 144 L CA 1.348 56.053 54.840 -0.224 0.000 0.773 144 L CB 0.179 42.119 42.059 -0.198 0.000 0.936 144 L HN 0.337 nan 8.230 nan 0.000 0.451 145 T N -2.324 112.305 114.554 0.125 0.000 3.133 145 T HA 0.405 4.751 4.350 -0.007 0.000 0.368 145 T C -2.715 172.246 174.700 0.434 0.000 1.190 145 T CA -1.874 60.364 62.100 0.231 0.000 1.282 145 T CB 0.997 69.949 68.868 0.139 0.000 1.042 145 T HN -0.246 nan 8.240 nan 0.000 0.536 146 P HA 0.049 nan 4.420 nan 0.000 0.263 146 P C 1.370 178.705 177.300 0.058 0.000 1.175 146 P CA -0.352 62.860 63.100 0.186 0.000 0.761 146 P CB 0.597 32.359 31.700 0.103 0.000 0.794 147 L N 3.462 124.578 121.223 -0.178 0.000 2.131 147 L HA -0.183 4.152 4.340 -0.007 0.000 0.210 147 L C 2.403 178.907 176.870 -0.610 0.000 1.092 147 L CA 1.849 56.252 54.840 -0.729 0.000 0.759 147 L CB -0.850 40.921 42.059 -0.480 0.000 0.903 147 L HN 0.554 nan 8.230 nan 0.000 0.435 148 R N -0.289 120.046 120.500 -0.274 0.000 2.249 148 R HA -0.164 4.172 4.340 -0.007 0.000 0.230 148 R C 0.942 177.163 176.300 -0.133 0.000 1.121 148 R CA 1.570 57.564 56.100 -0.177 0.000 0.997 148 R CB -0.360 29.888 30.300 -0.087 0.000 0.867 148 R HN 0.303 nan 8.270 nan 0.000 0.465 149 D N -0.324 120.014 120.400 -0.103 0.000 2.346 149 D HA -0.029 4.607 4.640 -0.007 0.000 0.206 149 D C 1.260 177.648 176.300 0.146 0.000 1.001 149 D CA 0.868 54.903 54.000 0.058 0.000 0.871 149 D CB 0.076 40.993 40.800 0.196 0.000 0.943 149 D HN 0.627 nan 8.370 nan 0.000 0.518 150 W N -0.560 120.758 121.300 0.030 0.000 1.868 150 W HA 0.510 5.167 4.660 -0.005 0.000 0.203 150 W C -0.208 176.343 176.519 0.054 0.000 0.857 150 W CA -0.479 56.889 57.345 0.037 0.000 0.992 150 W CB -0.202 29.281 29.460 0.038 0.000 0.847 150 W HN -0.187 nan 8.180 nan 0.000 0.579 151 A N 2.709 125.117 122.820 -0.688 0.000 2.388 151 A HA 0.295 4.611 4.320 -0.007 0.000 0.257 151 A C -0.336 177.164 177.584 -0.138 0.000 1.095 151 A CA -0.096 51.629 52.037 -0.520 0.000 0.791 151 A CB -0.150 18.332 19.000 -0.862 0.000 1.029 151 A HN 0.402 nan 8.150 nan 0.000 0.489 152 H N 1.785 120.817 119.070 -0.063 0.000 2.771 152 H HA 0.092 4.643 4.556 -0.007 0.000 0.364 152 H C 1.166 176.440 175.328 -0.089 0.000 1.133 152 H CA 0.153 56.181 56.048 -0.034 0.000 1.423 152 H CB 0.607 30.389 29.762 0.032 0.000 1.425 152 H HN 0.701 nan 8.280 nan 0.000 0.606 153 N N 2.389 120.811 118.700 -0.464 0.000 2.258 153 N HA -0.118 4.617 4.740 -0.007 0.000 0.187 153 N C 1.590 177.062 175.510 -0.065 0.000 1.012 153 N CA 1.436 54.339 53.050 -0.245 0.000 0.870 153 N CB -0.309 37.991 38.487 -0.311 0.000 0.977 153 N HN 0.811 nan 8.380 nan 0.000 0.434 154 G N -0.042 108.838 108.800 0.133 0.000 3.042 154 G HA2 0.044 4.000 3.960 -0.007 0.000 0.212 154 G HA3 0.044 4.000 3.960 -0.007 0.000 0.212 154 G C 1.430 176.393 174.900 0.105 0.000 1.166 154 G CA -0.336 44.743 45.100 -0.036 0.000 0.767 154 G HN 0.170 nan 8.290 nan 0.000 0.546 155 L N -0.048 121.274 121.223 0.165 0.000 2.017 155 L HA -0.023 4.313 4.340 -0.007 0.000 0.208 155 L C 2.949 179.912 176.870 0.155 0.000 1.073 155 L CA 1.176 56.131 54.840 0.192 0.000 0.745 155 L CB -0.224 41.923 42.059 0.146 0.000 0.894 155 L HN 0.161 nan 8.230 nan 0.000 0.432 156 R N 0.260 120.792 120.500 0.054 0.000 2.103 156 R HA -0.202 4.134 4.340 -0.007 0.000 0.242 156 R C 1.806 178.138 176.300 0.053 0.000 1.142 156 R CA 1.749 57.863 56.100 0.024 0.000 0.960 156 R CB -0.725 29.564 30.300 -0.020 0.000 0.858 156 R HN 0.528 nan 8.270 nan 0.000 0.439 157 D N 0.485 120.923 120.400 0.063 0.000 2.144 157 D HA -0.139 4.496 4.640 -0.007 0.000 0.199 157 D C 2.013 178.387 176.300 0.122 0.000 0.984 157 D CA 0.955 54.999 54.000 0.072 0.000 0.834 157 D CB -0.059 40.775 40.800 0.056 0.000 0.955 157 D HN 0.246 nan 8.370 nan 0.000 0.465 158 L N 0.611 121.950 121.223 0.193 0.000 2.217 158 L HA 0.035 4.371 4.340 -0.007 0.000 0.211 158 L C 1.324 178.409 176.870 0.357 0.000 1.107 158 L CA -0.009 55.005 54.840 0.291 0.000 0.783 158 L CB -0.294 41.967 42.059 0.335 0.000 0.919 158 L HN -0.133 nan 8.230 nan 0.000 0.442 159 A N -0.186 122.752 122.820 0.197 0.000 2.425 159 A HA 0.291 4.607 4.320 -0.007 0.000 0.249 159 A C 0.954 178.506 177.584 -0.053 0.000 1.084 159 A CA -0.256 51.722 52.037 -0.099 0.000 0.781 159 A CB 0.908 19.793 19.000 -0.192 0.000 1.019 159 A HN -0.017 nan 8.150 nan 0.000 0.490 160 V N 0.925 120.774 119.914 -0.107 0.000 3.590 160 V HA 0.424 4.540 4.120 -0.007 0.000 0.265 160 V C 0.925 176.982 176.094 -0.062 0.000 1.239 160 V CA 1.546 63.820 62.300 -0.044 0.000 1.117 160 V CB -0.783 31.029 31.823 -0.020 0.000 0.818 160 V HN 1.239 nan 8.190 nan 0.000 0.451 161 A N -0.444 122.310 122.820 -0.110 0.000 2.599 161 A HA 0.597 4.912 4.320 -0.007 0.000 0.294 161 A C -0.390 177.133 177.584 -0.102 0.000 1.055 161 A CA 0.354 52.343 52.037 -0.081 0.000 0.683 161 A CB 1.501 20.460 19.000 -0.068 0.000 1.278 161 A HN 0.520 nan 8.150 nan 0.000 0.412 162 V N -2.412 117.479 119.914 -0.039 0.000 3.432 162 V HA 0.494 4.610 4.120 -0.007 0.000 0.298 162 V C -0.134 175.993 176.094 0.055 0.000 1.464 162 V CA 0.221 62.520 62.300 -0.002 0.000 1.046 162 V CB 0.545 32.388 31.823 0.033 0.000 0.887 162 V HN 0.565 nan 8.190 nan 0.000 0.441 163 E N 3.288 123.516 120.200 0.046 0.000 3.568 163 E HA 0.434 4.780 4.350 -0.007 0.000 0.213 163 E C -2.521 174.111 176.600 0.053 0.000 1.197 163 E CA -1.038 55.452 56.400 0.150 0.000 1.126 163 E CB 1.462 31.268 29.700 0.176 0.000 1.285 163 E HN 0.591 nan 8.360 nan 0.000 0.418 164 P HA 0.289 nan 4.420 nan 0.000 0.287 164 P C 0.099 177.294 177.300 -0.174 0.000 1.296 164 P CA -0.657 62.196 63.100 -0.411 0.000 0.811 164 P CB 1.255 32.434 31.700 -0.867 0.000 1.211 165 V N 1.047 120.888 119.914 -0.121 0.000 2.446 165 V HA 0.208 4.324 4.120 -0.007 0.000 0.276 165 V C 0.754 176.694 176.094 -0.257 0.000 1.030 165 V CA 0.189 62.391 62.300 -0.163 0.000 1.033 165 V CB 0.058 31.868 31.823 -0.022 0.000 0.993 165 V HN 0.431 nan 8.190 nan 0.000 0.477 166 V N 2.239 121.887 119.914 -0.444 0.000 3.078 166 V HA 0.646 4.762 4.120 -0.007 0.000 0.311 166 V C -0.526 175.163 176.094 -0.675 0.000 1.138 166 V CA -0.732 61.344 62.300 -0.374 0.000 1.007 166 V CB 2.153 33.927 31.823 -0.082 0.000 1.045 166 V HN 0.457 nan 8.190 nan 0.000 0.432 167 F N 1.136 121.122 119.950 0.061 0.000 2.683 167 F HA 0.597 5.120 4.527 -0.007 0.000 0.306 167 F C 0.929 176.754 175.800 0.043 0.000 1.102 167 F CA 0.325 58.356 58.000 0.052 0.000 1.244 167 F CB 0.598 39.630 39.000 0.053 0.000 1.029 167 F HN 0.808 nan 8.300 nan 0.000 0.545 168 S N -0.660 115.122 115.700 0.137 0.000 2.596 168 S HA 0.454 4.920 4.470 -0.007 0.000 0.270 168 S C -0.686 173.945 174.600 0.052 0.000 1.155 168 S CA -1.243 57.015 58.200 0.096 0.000 0.827 168 S CB 1.819 65.081 63.200 0.103 0.000 1.130 168 S HN 0.205 nan 8.310 nan 0.000 0.467 169 R N 0.896 121.420 120.500 0.039 0.000 2.537 169 R HA 0.232 4.568 4.340 -0.007 0.000 0.281 169 R C -0.590 175.722 176.300 0.019 0.000 0.988 169 R CA 0.407 56.520 56.100 0.022 0.000 1.077 169 R CB 0.070 30.382 30.300 0.020 0.000 0.932 169 R HN 0.814 nan 8.270 nan 0.000 0.409 170 M N 4.504 124.107 119.600 0.005 0.000 2.263 170 M HA 0.177 4.652 4.480 -0.007 0.000 0.295 170 M C -0.961 175.332 176.300 -0.013 0.000 1.028 170 M CA -0.667 54.631 55.300 -0.003 0.000 0.921 170 M CB 1.734 34.325 32.600 -0.016 0.000 1.601 170 M HN 0.795 nan 8.290 nan 0.000 0.440 171 E N 3.448 123.641 120.200 -0.011 0.000 2.360 171 E HA 0.172 4.517 4.350 -0.007 0.000 0.269 171 E C -1.252 175.334 176.600 -0.022 0.000 1.022 171 E CA -0.091 56.301 56.400 -0.013 0.000 0.887 171 E CB 0.908 30.603 29.700 -0.009 0.000 0.990 171 E HN 0.575 nan 8.360 nan 0.000 0.426 172 T N 4.747 119.289 114.554 -0.019 0.000 2.744 172 T HA 0.268 4.614 4.350 -0.007 0.000 0.291 172 T C -0.501 174.189 174.700 -0.017 0.000 0.957 172 T CA -0.581 61.506 62.100 -0.021 0.000 1.002 172 T CB 0.731 69.590 68.868 -0.016 0.000 0.919 172 T HN 0.386 nan 8.240 nan 0.000 0.468 173 K N 2.073 122.461 120.400 -0.020 0.000 2.267 173 K HA 0.642 4.958 4.320 -0.007 0.000 0.246 173 K C -1.273 175.322 176.600 -0.009 0.000 0.954 173 K CA -1.088 55.191 56.287 -0.014 0.000 0.824 173 K CB 1.925 34.413 32.500 -0.019 0.000 1.167 173 K HN 0.217 nan 8.250 nan 0.000 0.431 174 L N 4.447 125.670 121.223 -0.000 0.000 2.343 174 L HA 0.530 4.866 4.340 -0.007 0.000 0.278 174 L C -0.957 175.925 176.870 0.019 0.000 0.996 174 L CA -0.529 54.315 54.840 0.007 0.000 0.831 174 L CB 0.834 42.897 42.059 0.008 0.000 1.232 174 L HN 0.621 nan 8.230 nan 0.000 0.413 175 I N 0.837 121.425 120.570 0.029 0.000 2.740 175 I HA 0.758 4.924 4.170 -0.007 0.000 0.303 175 I C -0.754 175.415 176.117 0.087 0.000 1.044 175 I CA -0.424 60.910 61.300 0.057 0.000 1.064 175 I CB 2.515 40.546 38.000 0.052 0.000 1.249 175 I HN 0.501 nan 8.210 nan 0.000 0.433 176 T N 4.125 118.753 114.554 0.123 0.000 2.963 176 T HA 0.399 4.744 4.350 -0.007 0.000 0.328 176 T C -1.574 173.256 174.700 0.217 0.000 1.048 176 T CA -0.157 62.018 62.100 0.124 0.000 1.033 176 T CB 0.211 69.123 68.868 0.073 0.000 1.010 176 T HN 0.709 nan 8.240 nan 0.000 0.469 177 W N 2.121 123.425 121.300 0.006 0.000 3.217 177 W HA 0.678 5.334 4.660 -0.007 0.000 0.323 177 W C -0.403 176.125 176.519 0.014 0.000 1.216 177 W CA -0.134 57.218 57.345 0.012 0.000 1.194 177 W CB 1.710 31.178 29.460 0.015 0.000 1.397 177 W HN 0.898 nan 8.180 nan 0.000 0.537 178 G N 0.705 109.077 108.800 -0.713 0.000 2.430 178 G HA2 0.442 4.398 3.960 -0.007 0.000 0.300 178 G HA3 0.442 4.398 3.960 -0.007 0.000 0.300 178 G C 0.091 174.507 174.900 -0.808 0.000 1.330 178 G CA -0.038 44.705 45.100 -0.594 0.000 0.813 178 G HN 1.088 nan 8.290 nan 0.000 0.487 179 A N -0.361 122.194 122.820 -0.441 0.000 1.917 179 A HA -0.049 4.267 4.320 -0.007 0.000 0.219 179 A C 1.738 179.151 177.584 -0.286 0.000 1.182 179 A CA 2.571 54.416 52.037 -0.320 0.000 0.633 179 A CB -0.528 18.377 19.000 -0.159 0.000 0.819 179 A HN 0.566 nan 8.150 nan 0.000 0.448 180 D N -1.271 118.981 120.400 -0.246 0.000 2.310 180 D HA -0.044 4.592 4.640 -0.007 0.000 0.212 180 D C 1.221 177.402 176.300 -0.200 0.000 0.965 180 D CA 1.623 55.515 54.000 -0.180 0.000 0.879 180 D CB -0.048 40.673 40.800 -0.131 0.000 0.921 180 D HN 0.486 nan 8.370 nan 0.000 0.510 181 T N -0.254 114.104 114.554 -0.327 0.000 2.955 181 T HA 0.247 4.593 4.350 -0.007 0.000 0.251 181 T C 0.879 175.388 174.700 -0.319 0.000 1.002 181 T CA -0.106 61.821 62.100 -0.289 0.000 0.970 181 T CB 0.678 69.384 68.868 -0.271 0.000 1.091 181 T HN 0.108 nan 8.240 nan 0.000 0.495 182 A N 1.664 124.145 122.820 -0.565 0.000 2.587 182 A HA 0.563 4.878 4.320 -0.007 0.000 0.235 182 A C 0.460 178.053 177.584 0.015 0.000 1.044 182 A CA 0.354 52.240 52.037 -0.250 0.000 0.754 182 A CB -0.278 18.564 19.000 -0.264 0.000 0.968 182 A HN 0.641 nan 8.150 nan 0.000 0.509 183 A N 1.391 124.311 122.820 0.166 0.000 2.594 183 A HA 0.580 4.896 4.320 -0.007 0.000 0.291 183 A C -0.292 177.373 177.584 0.134 0.000 1.105 183 A CA -0.433 51.674 52.037 0.115 0.000 0.694 183 A CB 0.479 19.534 19.000 0.090 0.000 1.291 183 A HN 1.169 nan 8.150 nan 0.000 0.410 184 C N 0.375 119.729 119.300 0.091 0.000 2.662 184 C HA 0.548 5.003 4.460 -0.007 0.000 0.420 184 C C 1.717 176.751 174.990 0.073 0.000 1.314 184 C CA 1.596 60.660 59.018 0.077 0.000 1.963 184 C CB -0.163 27.610 27.740 0.054 0.000 2.686 184 C HN 2.126 nan 8.230 nan 0.000 0.609 185 G N 2.515 111.353 108.800 0.065 0.000 2.278 185 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.210 185 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.210 185 G C -0.408 174.526 174.900 0.056 0.000 1.000 185 G CA -0.142 44.989 45.100 0.053 0.000 0.635 185 G HN 0.651 nan 8.290 nan 0.000 0.495 186 D N 0.667 121.119 120.400 0.087 0.000 2.302 186 D HA 0.622 5.257 4.640 -0.007 0.000 0.248 186 D C 0.415 176.736 176.300 0.034 0.000 1.094 186 D CA 0.384 54.429 54.000 0.075 0.000 0.897 186 D CB 1.245 42.161 40.800 0.193 0.000 1.200 186 D HN 0.350 nan 8.370 nan 0.000 0.429 187 I N 2.668 123.226 120.570 -0.020 0.000 2.468 187 I HA 0.307 4.472 4.170 -0.007 0.000 0.285 187 I C -0.464 175.615 176.117 -0.062 0.000 1.039 187 I CA -0.570 60.719 61.300 -0.018 0.000 1.074 187 I CB 1.516 39.509 38.000 -0.012 0.000 1.228 187 I HN 0.082 nan 8.210 nan 0.000 0.436 188 I N 5.759 126.312 120.570 -0.029 0.000 2.354 188 I HA 0.272 4.438 4.170 -0.007 0.000 0.286 188 I C 0.273 176.446 176.117 0.092 0.000 1.007 188 I CA -0.416 60.858 61.300 -0.043 0.000 1.167 188 I CB 0.825 38.789 38.000 -0.061 0.000 1.320 188 I HN 0.656 nan 8.210 nan 0.000 0.458 189 N N 5.228 123.903 118.700 -0.041 0.000 2.707 189 N HA -0.248 4.488 4.740 -0.007 0.000 0.253 189 N C 0.962 176.486 175.510 0.024 0.000 0.998 189 N CA 0.511 53.500 53.050 -0.101 0.000 0.751 189 N CB -0.547 37.691 38.487 -0.415 0.000 0.920 189 N HN 1.173 nan 8.380 nan 0.000 0.539 190 G N -1.411 107.414 108.800 0.041 0.000 2.234 190 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.235 190 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.235 190 G C -0.005 174.936 174.900 0.068 0.000 0.997 190 G CA 0.322 45.456 45.100 0.057 0.000 0.623 190 G HN 0.327 nan 8.290 nan 0.000 0.514 191 L N 1.444 122.725 121.223 0.096 0.000 2.346 191 L HA 0.544 4.880 4.340 -0.007 0.000 0.276 191 L C -2.399 174.484 176.870 0.022 0.000 1.006 191 L CA -2.440 52.420 54.840 0.033 0.000 0.817 191 L CB 2.272 44.310 42.059 -0.034 0.000 1.272 191 L HN -0.127 nan 8.230 nan 0.000 0.421 192 P HA 0.127 nan 4.420 nan 0.000 0.279 192 P C -0.453 176.865 177.300 0.030 0.000 1.239 192 P CA -0.360 62.752 63.100 0.019 0.000 0.789 192 P CB 0.998 32.705 31.700 0.012 0.000 0.933 193 V N 2.898 122.854 119.914 0.070 0.000 2.572 193 V HA 0.095 4.211 4.120 -0.007 0.000 0.291 193 V C 1.402 177.541 176.094 0.074 0.000 1.039 193 V CA 1.320 63.687 62.300 0.111 0.000 1.055 193 V CB 0.507 32.454 31.823 0.207 0.000 0.969 193 V HN 0.845 nan 8.190 nan 0.000 0.482 194 S N 2.683 118.416 115.700 0.055 0.000 2.653 194 S HA 0.661 5.127 4.470 -0.007 0.000 0.259 194 S C 0.236 174.869 174.600 0.056 0.000 1.076 194 S CA 0.365 58.584 58.200 0.033 0.000 1.051 194 S CB 0.753 63.943 63.200 -0.016 0.000 0.994 194 S HN 1.313 nan 8.310 nan 0.000 0.552 195 A N 0.885 123.762 122.820 0.094 0.000 2.586 195 A HA 0.821 5.136 4.320 -0.007 0.000 0.290 195 A C -1.385 176.397 177.584 0.330 0.000 1.086 195 A CA -0.865 51.286 52.037 0.191 0.000 0.665 195 A CB 1.259 20.380 19.000 0.201 0.000 1.279 195 A HN 0.363 nan 8.150 nan 0.000 0.423 196 R N 0.143 120.855 120.500 0.354 0.000 2.725 196 R HA 0.673 5.008 4.340 -0.007 0.000 0.277 196 R C 0.145 176.474 176.300 0.048 0.000 0.987 196 R CA -0.540 55.709 56.100 0.248 0.000 0.901 196 R CB 1.879 32.221 30.300 0.071 0.000 1.207 196 R HN 0.931 nan 8.270 nan 0.000 0.463 197 R N 1.562 121.840 120.500 -0.370 0.000 2.207 197 R HA 0.323 4.659 4.340 -0.007 0.000 0.184 197 R C 0.511 176.566 176.300 -0.409 0.000 1.280 197 R CA 0.815 56.470 56.100 -0.741 0.000 1.166 197 R CB 0.567 29.813 30.300 -1.756 0.000 1.116 197 R HN 0.668 nan 8.270 nan 0.000 0.494 198 G N -0.619 107.972 108.800 -0.348 0.000 2.890 198 G HA2 0.061 4.017 3.960 -0.007 0.000 0.199 198 G HA3 0.061 4.017 3.960 -0.007 0.000 0.199 198 G C 0.261 175.081 174.900 -0.134 0.000 1.729 198 G CA -0.146 44.832 45.100 -0.204 0.000 0.767 198 G HN 0.117 nan 8.290 nan 0.000 0.804 199 Q N 0.952 120.692 119.800 -0.100 0.000 2.319 199 Q HA 0.257 4.593 4.340 -0.007 0.000 0.202 199 Q C 0.120 176.105 176.000 -0.025 0.000 0.896 199 Q CA 0.220 55.985 55.803 -0.063 0.000 0.942 199 Q CB 0.785 29.495 28.738 -0.046 0.000 1.083 199 Q HN 0.570 nan 8.270 nan 0.000 0.510 200 E N 0.381 120.570 120.200 -0.018 0.000 2.283 200 E HA 0.466 4.812 4.350 -0.007 0.000 0.271 200 E C -0.422 176.292 176.600 0.190 0.000 1.031 200 E CA -0.373 56.085 56.400 0.097 0.000 0.868 200 E CB 1.599 31.386 29.700 0.146 0.000 1.094 200 E HN 0.028 nan 8.360 nan 0.000 0.401 201 I N 2.332 123.066 120.570 0.273 0.000 2.545 201 I HA 0.212 4.377 4.170 -0.007 0.000 0.292 201 I C -1.065 175.216 176.117 0.273 0.000 1.040 201 I CA -0.992 60.486 61.300 0.297 0.000 1.068 201 I CB 1.576 39.714 38.000 0.230 0.000 1.251 201 I HN 0.239 nan 8.210 nan 0.000 0.424 202 L N 7.261 128.600 121.223 0.194 0.000 2.275 202 L HA 0.543 4.879 4.340 -0.007 0.000 0.288 202 L C -0.912 175.922 176.870 -0.060 0.000 1.046 202 L CA -0.005 54.764 54.840 -0.118 0.000 0.805 202 L CB 0.827 42.576 42.059 -0.517 0.000 1.193 202 L HN 0.405 nan 8.230 nan 0.000 0.426 203 L N 5.270 126.436 121.223 -0.096 0.000 2.334 203 L HA 0.922 5.258 4.340 -0.007 0.000 0.276 203 L C 0.628 177.424 176.870 -0.123 0.000 1.014 203 L CA -0.427 54.362 54.840 -0.085 0.000 0.815 203 L CB 1.392 43.372 42.059 -0.130 0.000 1.268 203 L HN 0.837 nan 8.230 nan 0.000 0.428 204 G N 2.847 111.595 108.800 -0.086 0.000 2.631 204 G HA2 -0.121 3.835 3.960 -0.007 0.000 0.504 204 G HA3 -0.121 3.835 3.960 -0.007 0.000 0.504 204 G C -3.028 171.819 174.900 -0.088 0.000 1.306 204 G CA -1.290 43.759 45.100 -0.085 0.000 0.897 204 G HN 0.416 nan 8.290 nan 0.000 0.520 205 P HA 0.384 nan 4.420 nan 0.000 0.264 205 P C 0.598 177.831 177.300 -0.112 0.000 1.183 205 P CA 1.118 64.172 63.100 -0.076 0.000 0.763 205 P CB 0.893 32.555 31.700 -0.063 0.000 0.807 206 A N 2.580 125.343 122.820 -0.094 0.000 2.390 206 A HA 0.111 4.427 4.320 -0.007 0.000 0.232 206 A C 0.092 177.627 177.584 -0.082 0.000 1.233 206 A CA -0.008 51.957 52.037 -0.119 0.000 0.907 206 A CB -0.568 18.387 19.000 -0.074 0.000 0.967 206 A HN 0.471 nan 8.150 nan 0.000 0.512 207 D N 0.322 120.687 120.400 -0.058 0.000 2.581 207 D HA 0.357 4.993 4.640 -0.007 0.000 0.238 207 D C 1.348 177.625 176.300 -0.038 0.000 1.145 207 D CA 1.904 55.882 54.000 -0.036 0.000 0.866 207 D CB 0.205 40.987 40.800 -0.029 0.000 1.151 207 D HN 0.458 nan 8.370 nan 0.000 0.500 208 G N 2.420 111.210 108.800 -0.016 0.000 2.205 208 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.261 208 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.261 208 G C 1.130 176.031 174.900 0.002 0.000 0.980 208 G CA 0.282 45.378 45.100 -0.006 0.000 0.632 208 G HN 0.404 nan 8.290 nan 0.000 0.533 209 M N 0.226 119.816 119.600 -0.017 0.000 2.334 209 M HA 0.162 4.638 4.480 -0.007 0.000 0.266 209 M C 2.667 179.057 176.300 0.149 0.000 1.082 209 M CA 1.118 56.420 55.300 0.002 0.000 1.141 209 M CB -1.003 31.478 32.600 -0.199 0.000 1.380 209 M HN 0.170 nan 8.290 nan 0.000 0.440 210 V N -0.005 119.977 119.914 0.113 0.000 2.660 210 V HA -0.247 3.869 4.120 -0.007 0.000 0.257 210 V C 2.591 178.751 176.094 0.111 0.000 1.088 210 V CA 1.939 64.315 62.300 0.128 0.000 1.106 210 V CB -1.004 30.865 31.823 0.077 0.000 0.686 210 V HN 0.511 nan 8.190 nan 0.000 0.481 211 S N -0.564 115.192 115.700 0.094 0.000 2.406 211 S HA -0.125 4.340 4.470 -0.007 0.000 0.228 211 S C 1.737 176.394 174.600 0.096 0.000 1.020 211 S CA 1.052 59.297 58.200 0.075 0.000 0.965 211 S CB -0.111 63.122 63.200 0.054 0.000 0.798 211 S HN 0.481 nan 8.310 nan 0.000 0.488 212 K N 0.563 121.061 120.400 0.163 0.000 2.504 212 K HA 0.355 4.671 4.320 -0.007 0.000 0.199 212 K C 0.952 177.648 176.600 0.160 0.000 1.028 212 K CA 0.549 56.954 56.287 0.197 0.000 1.164 212 K CB -0.101 32.582 32.500 0.305 0.000 0.877 212 K HN 0.405 nan 8.250 nan 0.000 0.508 213 G N -0.580 108.284 108.800 0.106 0.000 2.157 213 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.239 213 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.239 213 G C -0.433 174.416 174.900 -0.085 0.000 0.982 213 G CA -0.350 44.740 45.100 -0.018 0.000 0.650 213 G HN 0.199 nan 8.290 nan 0.000 0.527 214 W N 0.727 122.025 121.300 -0.003 0.000 2.303 214 W HA 0.728 5.384 4.660 -0.007 0.000 0.334 214 W C 0.983 177.500 176.519 -0.003 0.000 1.197 214 W CA -0.456 56.887 57.345 -0.003 0.000 1.262 214 W CB 0.684 30.143 29.460 -0.001 0.000 1.153 214 W HN 0.402 nan 8.180 nan 0.000 0.596 215 R N 2.331 122.967 120.500 0.225 0.000 2.513 215 R HA 0.613 4.948 4.340 -0.007 0.000 0.301 215 R C -1.180 175.201 176.300 0.136 0.000 0.968 215 R CA -0.811 55.368 56.100 0.132 0.000 0.872 215 R CB 0.761 31.095 30.300 0.057 0.000 1.177 215 R HN 0.493 nan 8.270 nan 0.000 0.444 216 L N 4.251 125.535 121.223 0.101 0.000 2.514 216 L HA 0.130 4.465 4.340 -0.007 0.000 0.280 216 L C 0.286 177.195 176.870 0.065 0.000 1.223 216 L CA -0.042 54.845 54.840 0.079 0.000 0.864 216 L CB -0.044 42.048 42.059 0.054 0.000 1.118 216 L HN 0.544 nan 8.230 nan 0.000 0.494 217 L N 0.000 121.262 121.223 0.065 0.000 2.949 217 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 217 L CA 0.000 54.872 54.840 0.053 0.000 0.813 217 L CB 0.000 42.097 42.059 0.063 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502