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 1p90_1_A DATA FIRST_RESID 99 DATA SEQUENCE ERVPEGSIRV AIASNNGEQL DGHFGSCLRF LVYQVSAKDA SLVDIRSTLD DATA SEQUENCE VALAEDKNAW RVEQIQDCQV LYVVSIGGPA AAKVVRAGIH PLKKPKGCAA DATA SEQUENCE QEAIAELQTV MAGSPPPWLA KLV 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 99 E HA 0.000 nan 4.350 nan 0.000 0.291 99 E C 0.000 176.602 176.600 0.004 0.000 1.382 99 E CA 0.000 56.401 56.400 0.002 0.000 0.976 99 E CB 0.000 29.702 29.700 0.003 0.000 0.812 100 R N 1.946 122.449 120.500 0.005 0.000 2.198 100 R HA 0.526 4.869 4.340 0.004 0.000 0.339 100 R C 0.616 176.923 176.300 0.011 0.000 1.020 100 R CA 0.079 56.183 56.100 0.007 0.000 0.864 100 R CB 0.152 30.456 30.300 0.007 0.000 1.105 100 R HN 0.986 nan 8.270 nan 0.000 0.463 101 V N 2.997 122.920 119.914 0.015 0.000 2.992 101 V HA 0.045 4.167 4.120 0.004 0.000 0.294 101 V C -2.148 173.957 176.094 0.017 0.000 1.254 101 V CA -1.079 61.233 62.300 0.020 0.000 1.359 101 V CB -0.411 31.429 31.823 0.028 0.000 0.914 101 V HN 0.687 nan 8.190 nan 0.000 0.519 102 P HA 0.346 nan 4.420 nan 0.000 0.279 102 P C -0.192 177.116 177.300 0.014 0.000 1.239 102 P CA -0.394 62.715 63.100 0.014 0.000 0.789 102 P CB 0.463 32.171 31.700 0.013 0.000 0.933 103 E N 0.894 121.100 120.200 0.011 0.000 2.467 103 E HA 0.176 4.528 4.350 0.004 0.000 0.264 103 E C 1.194 177.797 176.600 0.006 0.000 1.020 103 E CA 1.306 57.711 56.400 0.009 0.000 0.945 103 E CB -0.202 29.502 29.700 0.006 0.000 0.942 103 E HN 0.804 nan 8.360 nan 0.000 0.449 104 G N 1.712 110.513 108.800 0.002 0.000 2.195 104 G HA2 -0.258 3.704 3.960 0.004 0.000 0.246 104 G HA3 -0.258 3.704 3.960 0.004 0.000 0.246 104 G C 0.218 175.117 174.900 -0.002 0.000 0.984 104 G CA 0.214 45.311 45.100 -0.005 0.000 0.633 104 G HN 0.471 nan 8.290 nan 0.000 0.525 105 S N -0.326 115.381 115.700 0.011 0.000 2.634 105 S HA 0.855 5.328 4.470 0.004 0.000 0.296 105 S C -0.121 174.499 174.600 0.033 0.000 1.104 105 S CA -0.151 58.061 58.200 0.020 0.000 0.920 105 S CB 2.069 65.285 63.200 0.028 0.000 1.111 105 S HN 1.204 nan 8.310 nan 0.000 0.493 106 I N -1.199 119.400 120.570 0.048 0.000 3.145 106 I HA 0.709 4.882 4.170 0.004 0.000 0.313 106 I C -0.894 175.274 176.117 0.085 0.000 1.122 106 I CA -1.215 60.128 61.300 0.071 0.000 0.987 106 I CB 1.859 39.915 38.000 0.093 0.000 1.236 106 I HN 0.343 nan 8.210 nan 0.000 0.453 107 R N 1.995 122.549 120.500 0.090 0.000 2.346 107 R HA 0.754 5.096 4.340 0.004 0.000 0.311 107 R C -1.421 174.953 176.300 0.124 0.000 0.983 107 R CA -0.765 55.393 56.100 0.097 0.000 0.880 107 R CB 2.177 32.515 30.300 0.063 0.000 1.100 107 R HN 0.540 nan 8.270 nan 0.000 0.453 108 V N 2.500 122.516 119.914 0.170 0.000 2.487 108 V HA 0.525 4.648 4.120 0.004 0.000 0.298 108 V C -0.297 175.953 176.094 0.261 0.000 1.028 108 V CA -0.916 61.516 62.300 0.220 0.000 0.860 108 V CB 1.687 33.668 31.823 0.263 0.000 0.991 108 V HN 0.901 nan 8.190 nan 0.000 0.427 109 A N 6.025 128.977 122.820 0.220 0.000 2.305 109 A HA 0.901 5.223 4.320 0.004 0.000 0.322 109 A C -0.673 177.127 177.584 0.359 0.000 1.187 109 A CA -0.445 51.734 52.037 0.237 0.000 0.825 109 A CB 0.563 19.601 19.000 0.063 0.000 1.164 109 A HN 0.791 nan 8.150 nan 0.000 0.498 110 I N 2.021 122.843 120.570 0.420 0.000 2.447 110 I HA 0.411 4.584 4.170 0.004 0.000 0.287 110 I C 0.584 176.937 176.117 0.394 0.000 1.023 110 I CA -0.442 61.097 61.300 0.398 0.000 1.083 110 I CB 1.905 40.101 38.000 0.327 0.000 1.245 110 I HN 0.745 nan 8.210 nan 0.000 0.434 111 A N 4.860 127.911 122.820 0.385 0.000 2.491 111 A HA 0.538 4.860 4.320 0.004 0.000 0.261 111 A C 0.051 177.653 177.584 0.029 0.000 1.101 111 A CA 0.342 52.477 52.037 0.164 0.000 0.772 111 A CB 0.396 19.542 19.000 0.243 0.000 1.043 111 A HN 0.635 nan 8.150 nan 0.000 0.501 112 S N 1.361 117.014 115.700 -0.079 0.000 2.579 112 S HA 0.565 5.038 4.470 0.004 0.000 0.272 112 S C -0.019 174.540 174.600 -0.068 0.000 1.141 112 S CA -0.777 57.400 58.200 -0.039 0.000 0.843 112 S CB 1.081 64.290 63.200 0.014 0.000 1.122 112 S HN 0.681 nan 8.310 nan 0.000 0.468 113 N N 1.542 120.223 118.700 -0.032 0.000 2.193 113 N HA 0.288 5.031 4.740 0.004 0.000 0.210 113 N C -0.990 174.512 175.510 -0.013 0.000 1.215 113 N CA 0.054 53.087 53.050 -0.028 0.000 0.901 113 N CB 0.365 38.846 38.487 -0.010 0.000 1.060 113 N HN 0.541 nan 8.380 nan 0.000 0.508 114 N N -0.215 118.483 118.700 -0.004 0.000 2.324 114 N HA 0.316 5.058 4.740 0.004 0.000 0.285 114 N C 0.683 176.201 175.510 0.012 0.000 1.076 114 N CA 0.051 53.103 53.050 0.003 0.000 0.864 114 N CB 2.755 41.246 38.487 0.006 0.000 1.632 114 N HN 0.079 nan 8.380 nan 0.000 0.478 115 G N 2.133 110.940 108.800 0.013 0.000 2.698 115 G HA2 -0.349 3.613 3.960 0.004 0.000 0.346 115 G HA3 -0.349 3.613 3.960 0.004 0.000 0.346 115 G C -0.026 174.898 174.900 0.039 0.000 1.287 115 G CA 0.677 45.789 45.100 0.022 0.000 0.990 115 G HN 0.708 nan 8.290 nan 0.000 0.545 116 E N 0.829 121.061 120.200 0.053 0.000 3.105 116 E HA 0.236 4.588 4.350 0.004 0.000 0.219 116 E C -0.179 176.462 176.600 0.068 0.000 1.064 116 E CA -0.280 56.180 56.400 0.099 0.000 1.342 116 E CB 0.569 30.351 29.700 0.136 0.000 1.295 116 E HN 0.284 nan 8.360 nan 0.000 0.438 117 Q N 0.959 120.785 119.800 0.044 0.000 2.245 117 Q HA 0.251 4.594 4.340 0.004 0.000 0.256 117 Q C -0.391 175.622 176.000 0.021 0.000 0.942 117 Q CA -0.877 54.937 55.803 0.018 0.000 0.896 117 Q CB 2.088 30.831 28.738 0.008 0.000 1.272 117 Q HN 0.215 nan 8.270 nan 0.000 0.442 118 L N 4.187 125.408 121.223 -0.003 0.000 2.389 118 L HA 0.204 4.546 4.340 0.004 0.000 0.265 118 L C -0.302 176.560 176.870 -0.013 0.000 1.167 118 L CA 0.334 55.176 54.840 0.003 0.000 1.045 118 L CB -0.443 41.597 42.059 -0.031 0.000 1.351 118 L HN 0.514 nan 8.230 nan 0.000 0.419 119 D N 0.922 121.312 120.400 -0.017 0.000 2.539 119 D HA 0.254 4.897 4.640 0.004 0.000 0.232 119 D C 0.491 176.743 176.300 -0.079 0.000 1.256 119 D CA 0.010 53.985 54.000 -0.042 0.000 0.810 119 D CB 0.218 41.011 40.800 -0.011 0.000 1.090 119 D HN 0.425 nan 8.370 nan 0.000 0.519 120 G N -0.478 108.278 108.800 -0.074 0.000 2.400 120 G HA2 0.422 4.384 3.960 0.004 0.000 0.333 120 G HA3 0.422 4.384 3.960 0.004 0.000 0.333 120 G C -0.679 174.149 174.900 -0.120 0.000 1.143 120 G CA -0.567 44.491 45.100 -0.071 0.000 0.914 120 G HN 0.111 nan 8.290 nan 0.000 0.480 121 H N 1.768 120.879 119.070 0.069 0.000 2.527 121 H HA 0.141 4.698 4.556 0.001 0.000 0.321 121 H C 0.582 176.001 175.328 0.152 0.000 1.087 121 H CA -0.454 55.668 56.048 0.123 0.000 1.337 121 H CB 1.966 31.782 29.762 0.090 0.000 1.440 121 H HN 0.468 nan 8.280 nan 0.000 0.490 122 F N 3.320 123.387 119.950 0.194 0.000 2.087 122 F HA -0.214 4.315 4.527 0.003 0.000 0.299 122 F C 2.234 178.149 175.800 0.192 0.000 1.100 122 F CA 2.218 60.349 58.000 0.218 0.000 1.226 122 F CB -0.340 38.786 39.000 0.210 0.000 0.983 122 F HN 0.677 nan 8.300 nan 0.000 0.479 123 G N -2.103 106.852 108.800 0.258 0.000 2.744 123 G HA2 -0.030 3.932 3.960 0.004 0.000 0.211 123 G HA3 -0.030 3.932 3.960 0.004 0.000 0.211 123 G C 1.080 175.994 174.900 0.022 0.000 1.143 123 G CA 0.777 45.949 45.100 0.120 0.000 0.788 123 G HN 0.513 nan 8.290 nan 0.000 0.534 124 S N -1.329 114.385 115.700 0.023 0.000 2.817 124 S HA 0.073 4.545 4.470 0.004 0.000 0.262 124 S C 0.978 175.550 174.600 -0.047 0.000 1.051 124 S CA -0.027 58.169 58.200 -0.008 0.000 1.185 124 S CB -1.073 62.140 63.200 0.021 0.000 1.152 124 S HN 0.598 nan 8.310 nan 0.000 0.653 125 C N 1.797 121.033 119.300 -0.106 0.000 2.679 125 C HA 0.467 4.929 4.460 0.004 0.000 0.417 125 C C 1.949 176.812 174.990 -0.213 0.000 1.302 125 C CA -0.753 58.159 59.018 -0.177 0.000 1.973 125 C CB -0.987 26.580 27.740 -0.288 0.000 2.715 125 C HN 0.577 nan 8.230 nan 0.000 0.628 126 L N 1.668 122.796 121.223 -0.159 0.000 2.217 126 L HA 0.078 4.420 4.340 0.004 0.000 0.211 126 L C 1.642 178.421 176.870 -0.152 0.000 1.107 126 L CA 1.248 56.015 54.840 -0.121 0.000 0.783 126 L CB -0.805 41.212 42.059 -0.069 0.000 0.919 126 L HN 0.949 nan 8.230 nan 0.000 0.442 127 R N -1.761 118.585 120.500 -0.256 0.000 2.741 127 R HA 0.367 4.709 4.340 0.004 0.000 0.274 127 R C -1.813 174.229 176.300 -0.430 0.000 1.029 127 R CA -0.800 55.158 56.100 -0.236 0.000 0.880 127 R CB 0.877 31.133 30.300 -0.074 0.000 1.264 127 R HN -0.272 nan 8.270 nan 0.000 0.465 128 F N 1.357 121.320 119.950 0.021 0.000 2.427 128 F HA 0.438 4.968 4.527 0.006 0.000 0.348 128 F C 0.035 175.849 175.800 0.024 0.000 1.125 128 F CA -0.969 57.052 58.000 0.036 0.000 0.989 128 F CB 1.821 40.837 39.000 0.027 0.000 1.165 128 F HN 0.098 nan 8.300 nan 0.000 0.442 129 L N 4.778 126.126 121.223 0.209 0.000 2.319 129 L HA 0.411 4.754 4.340 0.004 0.000 0.280 129 L C -0.451 176.465 176.870 0.077 0.000 1.099 129 L CA -0.694 54.190 54.840 0.074 0.000 0.828 129 L CB 0.694 42.835 42.059 0.137 0.000 1.150 129 L HN 0.283 nan 8.230 nan 0.000 0.442 130 V N 4.079 123.941 119.914 -0.088 0.000 2.357 130 V HA 0.350 4.472 4.120 0.004 0.000 0.284 130 V C -0.550 175.452 176.094 -0.153 0.000 1.018 130 V CA -0.515 61.775 62.300 -0.016 0.000 0.841 130 V CB 1.040 32.864 31.823 0.001 0.000 0.991 130 V HN 0.394 nan 8.190 nan 0.000 0.437 131 Y N 2.425 122.765 120.300 0.067 0.000 2.457 131 Y HA 0.533 5.084 4.550 0.002 0.000 0.333 131 Y C 0.368 176.296 175.900 0.047 0.000 1.119 131 Y CA -0.666 57.465 58.100 0.051 0.000 1.143 131 Y CB 1.527 40.016 38.460 0.049 0.000 1.230 131 Y HN 0.535 nan 8.280 nan 0.000 0.469 132 Q N 2.241 122.149 119.800 0.181 0.000 2.340 132 Q HA 0.646 4.989 4.340 0.004 0.000 0.259 132 Q C -1.918 174.153 176.000 0.119 0.000 0.964 132 Q CA -0.543 55.328 55.803 0.114 0.000 0.900 132 Q CB 0.911 29.691 28.738 0.069 0.000 1.228 132 Q HN 0.605 nan 8.270 nan 0.000 0.449 133 V N 3.157 123.130 119.914 0.097 0.000 2.588 133 V HA 0.555 4.677 4.120 0.004 0.000 0.304 133 V C -0.285 175.832 176.094 0.037 0.000 1.042 133 V CA -0.621 61.720 62.300 0.069 0.000 0.877 133 V CB 1.686 33.552 31.823 0.072 0.000 0.996 133 V HN 0.926 nan 8.190 nan 0.000 0.425 134 S N 3.109 118.821 115.700 0.020 0.000 2.751 134 S HA 0.798 5.271 4.470 0.004 0.000 0.310 134 S C 1.144 175.738 174.600 -0.011 0.000 1.128 134 S CA -0.022 58.179 58.200 0.002 0.000 0.931 134 S CB 1.886 65.087 63.200 0.002 0.000 1.177 134 S HN 1.135 nan 8.310 nan 0.000 0.530 135 A N 0.658 123.464 122.820 -0.024 0.000 1.978 135 A HA -0.005 4.318 4.320 0.004 0.000 0.220 135 A C 1.905 179.475 177.584 -0.024 0.000 1.170 135 A CA 1.467 53.485 52.037 -0.032 0.000 0.636 135 A CB -0.658 18.317 19.000 -0.041 0.000 0.810 135 A HN 0.821 nan 8.150 nan 0.000 0.448 136 K N -1.803 118.588 120.400 -0.016 0.000 2.370 136 K HA 0.132 4.455 4.320 0.004 0.000 0.194 136 K C -0.449 176.147 176.600 -0.007 0.000 1.070 136 K CA 0.179 56.458 56.287 -0.013 0.000 0.998 136 K CB 0.454 32.947 32.500 -0.011 0.000 0.911 136 K HN 0.324 nan 8.250 nan 0.000 0.533 137 D N -0.442 119.958 120.400 -0.000 0.000 2.490 137 D HA 0.601 5.243 4.640 0.004 0.000 0.232 137 D C -1.680 174.632 176.300 0.020 0.000 1.053 137 D CA -0.581 53.425 54.000 0.009 0.000 0.914 137 D CB 2.101 42.909 40.800 0.014 0.000 1.431 137 D HN 0.068 nan 8.370 nan 0.000 0.483 138 A N 0.664 123.503 122.820 0.033 0.000 2.520 138 A HA 0.710 5.032 4.320 0.004 0.000 0.298 138 A C -1.193 176.458 177.584 0.113 0.000 1.051 138 A CA -0.516 51.560 52.037 0.065 0.000 0.690 138 A CB 1.412 20.427 19.000 0.025 0.000 1.281 138 A HN 0.588 nan 8.150 nan 0.000 0.402 139 S N 0.945 116.749 115.700 0.173 0.000 2.536 139 S HA 0.601 5.074 4.470 0.004 0.000 0.271 139 S C -1.123 173.583 174.600 0.176 0.000 1.134 139 S CA -0.635 57.662 58.200 0.163 0.000 0.897 139 S CB 1.285 64.532 63.200 0.078 0.000 1.094 139 S HN 1.701 nan 8.310 nan 0.000 0.473 140 L N 4.083 125.353 121.223 0.078 0.000 2.369 140 L HA 0.478 4.821 4.340 0.004 0.000 0.279 140 L C 0.900 177.674 176.870 -0.160 0.000 1.108 140 L CA 0.303 54.983 54.840 -0.267 0.000 0.852 140 L CB 0.948 42.843 42.059 -0.273 0.000 1.169 140 L HN 0.869 nan 8.230 nan 0.000 0.452 141 V N 0.442 120.253 119.914 -0.173 0.000 3.379 141 V HA 0.479 4.601 4.120 0.004 0.000 0.249 141 V C 0.279 176.321 176.094 -0.087 0.000 1.184 141 V CA 0.407 62.655 62.300 -0.086 0.000 1.106 141 V CB 0.334 32.136 31.823 -0.034 0.000 0.826 141 V HN 0.767 nan 8.190 nan 0.000 0.465 142 D N -0.944 119.383 120.400 -0.122 0.000 2.623 142 D HA 0.527 5.170 4.640 0.004 0.000 0.241 142 D C -1.550 174.699 176.300 -0.085 0.000 1.241 142 D CA -0.406 53.549 54.000 -0.076 0.000 0.788 142 D CB 2.424 43.201 40.800 -0.039 0.000 1.413 142 D HN 0.177 nan 8.370 nan 0.000 0.429 143 I N 2.516 123.061 120.570 -0.042 0.000 2.448 143 I HA 0.350 4.522 4.170 0.004 0.000 0.281 143 I C -0.213 175.916 176.117 0.021 0.000 1.027 143 I CA -0.634 60.655 61.300 -0.018 0.000 1.111 143 I CB 1.483 39.467 38.000 -0.027 0.000 1.236 143 I HN 0.056 nan 8.210 nan 0.000 0.452 144 R N 3.975 124.514 120.500 0.064 0.000 2.215 144 R HA 0.315 4.657 4.340 0.004 0.000 0.337 144 R C 0.063 176.427 176.300 0.107 0.000 1.010 144 R CA -0.373 55.783 56.100 0.092 0.000 0.871 144 R CB 1.749 32.116 30.300 0.111 0.000 1.134 144 R HN 0.620 nan 8.270 nan 0.000 0.477 145 S N 1.287 117.043 115.700 0.093 0.000 2.564 145 S HA 0.018 4.491 4.470 0.004 0.000 0.278 145 S C 1.256 175.975 174.600 0.199 0.000 1.333 145 S CA -0.385 57.869 58.200 0.090 0.000 1.048 145 S CB 1.089 64.331 63.200 0.070 0.000 0.900 145 S HN 0.685 nan 8.310 nan 0.000 0.505 146 T N 3.201 117.844 114.554 0.147 0.000 3.122 146 T HA 0.103 4.456 4.350 0.004 0.000 0.250 146 T C 1.555 176.338 174.700 0.138 0.000 1.067 146 T CA 0.036 62.328 62.100 0.319 0.000 0.966 146 T CB -0.225 68.707 68.868 0.107 0.000 1.002 146 T HN 0.502 nan 8.240 nan 0.000 0.542 147 L N 2.447 123.714 121.223 0.074 0.000 2.034 147 L HA -0.173 4.169 4.340 0.004 0.000 0.217 147 L C 1.512 178.273 176.870 -0.183 0.000 1.077 147 L CA 2.008 56.826 54.840 -0.037 0.000 0.769 147 L CB -0.759 41.298 42.059 -0.003 0.000 0.890 147 L HN 0.169 nan 8.230 nan 0.000 0.435 148 D N -1.353 118.916 120.400 -0.218 0.000 2.392 148 D HA -0.105 4.538 4.640 0.004 0.000 0.228 148 D C 2.200 177.818 176.300 -1.136 0.000 1.003 148 D CA 0.710 54.429 54.000 -0.468 0.000 0.917 148 D CB -0.116 40.626 40.800 -0.096 0.000 0.890 148 D HN 0.303 nan 8.370 nan 0.000 0.532 149 V N 0.465 119.609 119.914 -1.283 0.000 2.759 149 V HA -0.181 3.941 4.120 0.004 0.000 0.256 149 V C 2.136 177.896 176.094 -0.557 0.000 1.080 149 V CA 1.665 63.297 62.300 -1.113 0.000 1.101 149 V CB -0.255 31.288 31.823 -0.466 0.000 0.698 149 V HN 0.220 nan 8.190 nan 0.000 0.477 150 A N -0.343 122.236 122.820 -0.401 0.000 2.024 150 A HA -0.104 4.218 4.320 0.004 0.000 0.220 150 A C 1.943 179.389 177.584 -0.230 0.000 1.164 150 A CA 1.842 53.733 52.037 -0.242 0.000 0.643 150 A CB -0.406 18.490 19.000 -0.174 0.000 0.806 150 A HN 0.600 nan 8.150 nan 0.000 0.451 151 L N -1.063 119.978 121.223 -0.302 0.000 2.607 151 L HA 0.276 4.618 4.340 0.004 0.000 0.228 151 L C 1.058 177.800 176.870 -0.214 0.000 1.123 151 L CA -0.071 54.639 54.840 -0.217 0.000 0.890 151 L CB -0.130 41.819 42.059 -0.183 0.000 1.103 151 L HN 0.332 nan 8.230 nan 0.000 0.468 152 A N -0.064 122.573 122.820 -0.305 0.000 2.327 152 A HA 0.254 4.576 4.320 0.004 0.000 0.283 152 A C 1.003 178.537 177.584 -0.083 0.000 1.127 152 A CA -0.365 51.553 52.037 -0.198 0.000 0.810 152 A CB 0.762 19.595 19.000 -0.278 0.000 1.066 152 A HN 0.074 nan 8.150 nan 0.000 0.492 153 E N 0.701 120.888 120.200 -0.021 0.000 2.170 153 E HA -0.053 4.299 4.350 0.004 0.000 0.191 153 E C -0.563 176.052 176.600 0.026 0.000 0.981 153 E CA 0.895 57.294 56.400 -0.002 0.000 0.830 153 E CB 0.152 29.856 29.700 0.008 0.000 0.775 153 E HN 0.712 nan 8.360 nan 0.000 0.470 154 D N 0.555 120.990 120.400 0.059 0.000 2.493 154 D HA 0.129 4.771 4.640 0.004 0.000 0.235 154 D C 0.644 177.029 176.300 0.143 0.000 1.117 154 D CA -0.089 53.965 54.000 0.090 0.000 0.930 154 D CB 1.032 41.885 40.800 0.089 0.000 1.010 154 D HN -0.105 nan 8.370 nan 0.000 0.514 155 K N 0.683 121.155 120.400 0.119 0.000 2.057 155 K HA -0.105 4.217 4.320 0.004 0.000 0.207 155 K C 1.298 178.049 176.600 0.252 0.000 1.049 155 K CA 0.765 57.146 56.287 0.157 0.000 0.931 155 K CB 0.153 32.698 32.500 0.074 0.000 0.714 155 K HN 0.165 nan 8.250 nan 0.000 0.440 156 N N 1.099 119.938 118.700 0.232 0.000 2.142 156 N HA -0.118 4.624 4.740 0.004 0.000 0.186 156 N C 1.797 177.483 175.510 0.293 0.000 1.023 156 N CA 1.320 54.565 53.050 0.324 0.000 0.852 156 N CB -0.380 38.279 38.487 0.288 0.000 0.998 156 N HN 0.180 nan 8.380 nan 0.000 0.424 157 A N 0.282 123.227 122.820 0.209 0.000 1.908 157 A HA -0.187 4.135 4.320 0.004 0.000 0.218 157 A C 2.194 179.882 177.584 0.172 0.000 1.181 157 A CA 1.447 53.579 52.037 0.157 0.000 0.627 157 A CB -1.221 17.853 19.000 0.123 0.000 0.818 157 A HN 0.527 nan 8.150 nan 0.000 0.445 158 W N 0.595 121.935 121.300 0.068 0.000 2.355 158 W HA -0.183 4.479 4.660 0.003 0.000 0.309 158 W C 2.470 179.032 176.519 0.071 0.000 1.206 158 W CA 2.086 59.464 57.345 0.055 0.000 1.284 158 W CB -0.143 29.342 29.460 0.041 0.000 1.145 158 W HN 0.256 nan 8.180 nan 0.000 0.502 159 R N -0.498 120.190 120.500 0.314 0.000 2.083 159 R HA -0.182 4.160 4.340 0.004 0.000 0.237 159 R C 1.977 178.282 176.300 0.008 0.000 1.137 159 R CA 2.072 58.276 56.100 0.172 0.000 0.951 159 R CB -1.216 29.137 30.300 0.088 0.000 0.851 159 R HN 0.145 nan 8.270 nan 0.000 0.434 160 V N 1.293 121.294 119.914 0.146 0.000 2.407 160 V HA -0.248 3.874 4.120 0.004 0.000 0.248 160 V C 2.264 178.280 176.094 -0.131 0.000 1.055 160 V CA 1.904 64.225 62.300 0.034 0.000 1.049 160 V CB -0.509 31.352 31.823 0.064 0.000 0.662 160 V HN 0.404 nan 8.190 nan 0.000 0.455 161 E N -0.199 119.895 120.200 -0.176 0.000 2.153 161 E HA -0.253 4.099 4.350 0.004 0.000 0.194 161 E C 2.177 178.583 176.600 -0.323 0.000 0.988 161 E CA 0.997 57.253 56.400 -0.241 0.000 0.811 161 E CB 0.033 29.554 29.700 -0.299 0.000 0.746 161 E HN 0.568 nan 8.360 nan 0.000 0.466 162 Q N -0.200 119.334 119.800 -0.444 0.000 2.364 162 Q HA -0.092 4.250 4.340 0.004 0.000 0.207 162 Q C 1.839 177.671 176.000 -0.280 0.000 0.970 162 Q CA 0.971 56.538 55.803 -0.393 0.000 0.888 162 Q CB 0.010 28.526 28.738 -0.370 0.000 0.951 162 Q HN 0.615 nan 8.270 nan 0.000 0.469 163 I N -3.792 116.595 120.570 -0.305 0.000 3.966 163 I HA 0.194 4.366 4.170 0.004 0.000 0.324 163 I C 1.074 177.092 176.117 -0.165 0.000 1.517 163 I CA -0.280 60.862 61.300 -0.262 0.000 1.117 163 I CB 0.254 37.994 38.000 -0.433 0.000 1.190 163 I HN -0.222 nan 8.210 nan 0.000 0.466 164 Q N 2.373 122.086 119.800 -0.146 0.000 2.376 164 Q HA -0.179 4.163 4.340 0.004 0.000 0.211 164 Q C 0.835 176.791 176.000 -0.073 0.000 0.986 164 Q CA 1.874 57.614 55.803 -0.104 0.000 0.886 164 Q CB -0.101 28.579 28.738 -0.096 0.000 0.927 164 Q HN 0.799 nan 8.270 nan 0.000 0.457 165 D N -1.382 118.979 120.400 -0.065 0.000 2.349 165 D HA 0.011 4.653 4.640 0.004 0.000 0.214 165 D C 0.225 176.517 176.300 -0.013 0.000 1.063 165 D CA -0.242 53.737 54.000 -0.034 0.000 0.847 165 D CB -0.322 40.461 40.800 -0.030 0.000 0.933 165 D HN -0.019 nan 8.370 nan 0.000 0.513 166 C N 0.820 120.106 119.300 -0.023 0.000 2.405 166 C HA 0.314 4.776 4.460 0.004 0.000 0.365 166 C C 1.456 176.463 174.990 0.028 0.000 1.233 166 C CA -0.438 58.587 59.018 0.011 0.000 2.230 166 C CB 1.419 29.158 27.740 -0.002 0.000 2.443 166 C HN 0.172 nan 8.230 nan 0.000 0.556 167 Q N 0.580 120.429 119.800 0.082 0.000 2.376 167 Q HA 0.232 4.574 4.340 0.004 0.000 0.206 167 Q C -0.032 176.046 176.000 0.131 0.000 0.921 167 Q CA 0.760 56.635 55.803 0.120 0.000 0.911 167 Q CB 0.279 29.154 28.738 0.227 0.000 1.032 167 Q HN 0.672 nan 8.270 nan 0.000 0.510 168 V N 0.626 120.610 119.914 0.117 0.000 2.876 168 V HA 0.530 4.653 4.120 0.004 0.000 0.312 168 V C -1.405 174.718 176.094 0.048 0.000 1.085 168 V CA -1.110 61.240 62.300 0.084 0.000 0.945 168 V CB 2.216 34.101 31.823 0.103 0.000 1.017 168 V HN 0.059 nan 8.190 nan 0.000 0.428 169 L N 3.535 124.743 121.223 -0.024 0.000 2.410 169 L HA 0.700 5.042 4.340 0.004 0.000 0.270 169 L C -1.737 175.118 176.870 -0.026 0.000 0.983 169 L CA -0.110 54.749 54.840 0.032 0.000 0.822 169 L CB 1.807 43.872 42.059 0.011 0.000 1.285 169 L HN 0.573 nan 8.230 nan 0.000 0.409 170 Y N 4.274 124.657 120.300 0.138 0.000 2.360 170 Y HA 0.734 5.287 4.550 0.005 0.000 0.337 170 Y C 0.116 176.108 175.900 0.152 0.000 1.039 170 Y CA -0.290 57.881 58.100 0.118 0.000 1.109 170 Y CB 2.068 40.581 38.460 0.089 0.000 1.201 170 Y HN 0.570 nan 8.280 nan 0.000 0.458 171 V N 0.032 120.104 119.914 0.263 0.000 3.130 171 V HA 0.489 4.612 4.120 0.004 0.000 0.310 171 V C -0.292 175.864 176.094 0.103 0.000 1.158 171 V CA -0.888 61.532 62.300 0.199 0.000 1.029 171 V CB 1.268 33.218 31.823 0.211 0.000 1.057 171 V HN 0.552 nan 8.190 nan 0.000 0.436 172 V N 1.039 120.934 119.914 -0.031 0.000 2.446 172 V HA 0.139 4.262 4.120 0.004 0.000 0.244 172 V C 1.073 177.147 176.094 -0.034 0.000 1.039 172 V CA 1.986 64.214 62.300 -0.121 0.000 1.045 172 V CB 0.389 31.954 31.823 -0.429 0.000 0.681 172 V HN 1.252 nan 8.190 nan 0.000 0.459 173 S N -1.356 114.355 115.700 0.018 0.000 2.588 173 S HA 0.708 5.180 4.470 0.004 0.000 0.269 173 S C -1.220 173.521 174.600 0.236 0.000 1.157 173 S CA -0.612 57.702 58.200 0.190 0.000 0.824 173 S CB 2.621 66.010 63.200 0.315 0.000 1.126 173 S HN 0.181 nan 8.310 nan 0.000 0.464 174 I N 0.934 121.608 120.570 0.173 0.000 2.743 174 I HA 0.625 4.798 4.170 0.004 0.000 0.292 174 I C 0.257 176.422 176.117 0.081 0.000 1.343 174 I CA -0.434 60.954 61.300 0.147 0.000 1.038 174 I CB 1.666 39.672 38.000 0.010 0.000 1.311 174 I HN 1.107 nan 8.210 nan 0.000 0.426 175 G N 3.524 112.379 108.800 0.092 0.000 2.664 175 G HA2 0.327 4.290 3.960 0.004 0.000 0.242 175 G HA3 0.327 4.290 3.960 0.004 0.000 0.242 175 G C 0.864 175.765 174.900 0.001 0.000 1.225 175 G CA 0.166 45.298 45.100 0.053 0.000 0.849 175 G HN 0.972 nan 8.290 nan 0.000 0.581 176 G N 0.702 109.502 108.800 -0.001 0.000 2.433 176 G HA2 -0.094 3.868 3.960 0.004 0.000 0.216 176 G HA3 -0.094 3.868 3.960 0.004 0.000 0.216 176 G C -0.049 174.829 174.900 -0.037 0.000 1.186 176 G CA 1.238 46.325 45.100 -0.023 0.000 0.779 176 G HN 0.534 nan 8.290 nan 0.000 0.543 177 P HA -0.033 nan 4.420 nan 0.000 0.215 177 P C 2.214 179.494 177.300 -0.033 0.000 1.153 177 P CA 1.957 65.048 63.100 -0.015 0.000 0.853 177 P CB -0.209 31.500 31.700 0.014 0.000 0.788 178 A N 0.221 123.023 122.820 -0.031 0.000 1.877 178 A HA -0.129 4.193 4.320 0.004 0.000 0.216 178 A C 2.378 179.797 177.584 -0.274 0.000 1.186 178 A CA 2.302 54.278 52.037 -0.102 0.000 0.620 178 A CB -1.619 17.362 19.000 -0.032 0.000 0.822 178 A HN 0.199 nan 8.150 nan 0.000 0.443 179 A N -0.231 122.452 122.820 -0.229 0.000 1.933 179 A HA 0.158 4.480 4.320 0.004 0.000 0.218 179 A C 2.482 179.950 177.584 -0.193 0.000 1.175 179 A CA 2.057 53.948 52.037 -0.243 0.000 0.628 179 A CB -0.966 17.932 19.000 -0.170 0.000 0.814 179 A HN 1.075 nan 8.150 nan 0.000 0.444 180 A N 0.326 123.065 122.820 -0.136 0.000 1.902 180 A HA -0.187 4.135 4.320 0.004 0.000 0.217 180 A C 2.100 179.614 177.584 -0.117 0.000 1.181 180 A CA 1.778 53.748 52.037 -0.113 0.000 0.623 180 A CB -0.434 18.521 19.000 -0.075 0.000 0.818 180 A HN 0.576 nan 8.150 nan 0.000 0.443 181 K N -0.391 119.945 120.400 -0.107 0.000 2.097 181 K HA -0.043 4.279 4.320 0.004 0.000 0.205 181 K C 1.877 178.402 176.600 -0.127 0.000 1.050 181 K CA 1.296 57.531 56.287 -0.087 0.000 0.938 181 K CB -0.534 31.947 32.500 -0.033 0.000 0.718 181 K HN 0.299 nan 8.250 nan 0.000 0.442 182 V N 1.609 121.404 119.914 -0.199 0.000 2.287 182 V HA -0.224 3.898 4.120 0.004 0.000 0.248 182 V C 2.402 178.374 176.094 -0.204 0.000 1.053 182 V CA 1.520 63.685 62.300 -0.225 0.000 1.027 182 V CB -0.308 31.316 31.823 -0.331 0.000 0.646 182 V HN 0.075 nan 8.190 nan 0.000 0.447 183 V N -0.223 119.563 119.914 -0.214 0.000 2.343 183 V HA -0.252 3.871 4.120 0.004 0.000 0.247 183 V C 2.544 178.516 176.094 -0.205 0.000 1.051 183 V CA 2.006 64.162 62.300 -0.240 0.000 1.036 183 V CB -0.786 30.900 31.823 -0.229 0.000 0.654 183 V HN 0.485 nan 8.190 nan 0.000 0.451 184 R N 0.232 120.641 120.500 -0.152 0.000 2.159 184 R HA -0.118 4.224 4.340 0.004 0.000 0.237 184 R C 2.100 178.330 176.300 -0.116 0.000 1.131 184 R CA 1.358 57.385 56.100 -0.121 0.000 0.982 184 R CB -0.451 29.796 30.300 -0.088 0.000 0.868 184 R HN 0.534 nan 8.270 nan 0.000 0.453 185 A N 0.029 122.775 122.820 -0.124 0.000 2.238 185 A HA 0.202 4.524 4.320 0.004 0.000 0.208 185 A C 1.400 178.909 177.584 -0.125 0.000 1.177 185 A CA 0.742 52.713 52.037 -0.109 0.000 0.804 185 A CB -0.024 18.915 19.000 -0.103 0.000 0.823 185 A HN 0.436 nan 8.150 nan 0.000 0.482 186 G N -0.998 107.699 108.800 -0.173 0.000 2.136 186 G HA2 -0.217 3.745 3.960 0.004 0.000 0.242 186 G HA3 -0.217 3.745 3.960 0.004 0.000 0.242 186 G C 0.028 174.789 174.900 -0.232 0.000 0.989 186 G CA 0.325 45.299 45.100 -0.211 0.000 0.682 186 G HN 0.465 nan 8.290 nan 0.000 0.522 187 I N 1.055 121.490 120.570 -0.224 0.000 2.428 187 I HA 0.368 4.540 4.170 0.004 0.000 0.296 187 I C 0.504 176.462 176.117 -0.264 0.000 0.985 187 I CA -0.958 60.242 61.300 -0.166 0.000 1.260 187 I CB 1.012 38.934 38.000 -0.130 0.000 1.389 187 I HN 0.056 nan 8.210 nan 0.000 0.484 188 H N 6.066 124.989 119.070 -0.245 0.000 2.594 188 H HA 0.279 4.837 4.556 0.004 0.000 0.304 188 H C -2.292 172.925 175.328 -0.185 0.000 1.068 188 H CA -1.701 54.205 56.048 -0.237 0.000 1.308 188 H CB 1.094 30.714 29.762 -0.237 0.000 1.409 188 H HN 0.225 nan 8.280 nan 0.000 0.460 189 P HA 0.229 nan 4.420 nan 0.000 0.286 189 P C -0.545 176.678 177.300 -0.128 0.000 1.269 189 P CA -0.375 62.650 63.100 -0.124 0.000 0.787 189 P CB 1.348 32.963 31.700 -0.142 0.000 0.920 190 L N 3.132 124.229 121.223 -0.211 0.000 2.381 190 L HA 0.570 4.912 4.340 0.004 0.000 0.268 190 L C 0.476 177.308 176.870 -0.064 0.000 0.997 190 L CA -0.782 53.922 54.840 -0.226 0.000 0.818 190 L CB 2.364 44.069 42.059 -0.590 0.000 1.310 190 L HN 0.204 nan 8.230 nan 0.000 0.416 191 K N 1.975 122.397 120.400 0.037 0.000 2.281 191 K HA 0.609 4.931 4.320 0.004 0.000 0.242 191 K C -0.942 175.744 176.600 0.142 0.000 0.971 191 K CA -1.035 55.311 56.287 0.098 0.000 0.834 191 K CB 2.114 34.650 32.500 0.061 0.000 1.181 191 K HN 0.345 nan 8.250 nan 0.000 0.435 192 K N 2.183 122.658 120.400 0.125 0.000 2.950 192 K HA 0.165 4.487 4.320 0.004 0.000 0.199 192 K C -2.394 174.234 176.600 0.048 0.000 1.144 192 K CA -1.467 54.875 56.287 0.092 0.000 0.983 192 K CB 1.561 34.117 32.500 0.093 0.000 1.187 192 K HN 0.270 nan 8.250 nan 0.000 0.595 193 P HA -0.181 nan 4.420 nan 0.000 0.217 193 P C 0.732 178.055 177.300 0.039 0.000 1.148 193 P CA 1.300 64.428 63.100 0.048 0.000 0.834 193 P CB 0.371 32.105 31.700 0.057 0.000 0.783 194 K N -1.636 118.782 120.400 0.031 0.000 2.361 194 K HA 0.276 4.598 4.320 0.004 0.000 0.194 194 K C 0.776 177.383 176.600 0.012 0.000 1.032 194 K CA 0.446 56.748 56.287 0.025 0.000 1.048 194 K CB 0.118 32.632 32.500 0.023 0.000 0.842 194 K HN 0.176 nan 8.250 nan 0.000 0.526 195 G N 1.102 109.903 108.800 0.002 0.000 2.755 195 G HA2 -0.209 3.754 3.960 0.004 0.000 0.686 195 G HA3 -0.209 3.754 3.960 0.004 0.000 0.686 195 G C -0.260 174.631 174.900 -0.015 0.000 1.427 195 G CA -0.630 44.463 45.100 -0.012 0.000 0.873 195 G HN 0.420 nan 8.290 nan 0.000 0.580 196 C N -0.783 118.500 119.300 -0.029 0.000 3.233 196 C HA 1.021 5.484 4.460 0.004 0.000 0.358 196 C C 0.581 175.538 174.990 -0.054 0.000 1.461 196 C CA -0.193 58.801 59.018 -0.041 0.000 1.180 196 C CB 1.047 28.754 27.740 -0.056 0.000 1.604 196 C HN 2.831 nan 8.230 nan 0.000 0.437 197 A N 0.589 123.371 122.820 -0.064 0.000 2.388 197 A HA 0.649 4.972 4.320 0.004 0.000 0.257 197 A C 1.406 178.918 177.584 -0.120 0.000 1.095 197 A CA 0.452 52.449 52.037 -0.067 0.000 0.791 197 A CB 0.196 19.161 19.000 -0.058 0.000 1.029 197 A HN 2.484 nan 8.150 nan 0.000 0.489 198 A N 1.305 124.059 122.820 -0.110 0.000 1.948 198 A HA -0.192 4.130 4.320 0.004 0.000 0.220 198 A C 1.971 179.349 177.584 -0.343 0.000 1.177 198 A CA 1.899 53.807 52.037 -0.216 0.000 0.636 198 A CB -0.499 18.424 19.000 -0.128 0.000 0.815 198 A HN 0.864 nan 8.150 nan 0.000 0.449 199 Q N 0.224 119.874 119.800 -0.249 0.000 2.135 199 Q HA -0.220 4.123 4.340 0.004 0.000 0.204 199 Q C 1.574 177.453 176.000 -0.201 0.000 0.981 199 Q CA 1.793 57.458 55.803 -0.231 0.000 0.856 199 Q CB -0.706 27.955 28.738 -0.128 0.000 0.902 199 Q HN 0.829 nan 8.270 nan 0.000 0.425 200 E N 1.025 121.121 120.200 -0.173 0.000 2.106 200 E HA -0.081 4.271 4.350 0.004 0.000 0.192 200 E C 2.023 178.504 176.600 -0.198 0.000 0.984 200 E CA 0.991 57.303 56.400 -0.147 0.000 0.806 200 E CB -0.089 29.542 29.700 -0.115 0.000 0.750 200 E HN 0.445 nan 8.360 nan 0.000 0.458 201 A N 1.007 123.630 122.820 -0.328 0.000 1.873 201 A HA -0.148 4.174 4.320 0.004 0.000 0.215 201 A C 2.144 179.455 177.584 -0.455 0.000 1.186 201 A CA 0.995 52.693 52.037 -0.565 0.000 0.616 201 A CB -0.518 17.837 19.000 -1.074 0.000 0.823 201 A HN 0.129 nan 8.150 nan 0.000 0.442 202 I N -0.099 120.236 120.570 -0.391 0.000 2.286 202 I HA -0.269 3.903 4.170 0.004 0.000 0.248 202 I C 2.931 178.973 176.117 -0.126 0.000 1.115 202 I CA 0.984 62.147 61.300 -0.228 0.000 1.392 202 I CB -0.278 37.548 38.000 -0.291 0.000 1.065 202 I HN 0.350 nan 8.210 nan 0.000 0.418 203 A N 0.311 123.051 122.820 -0.134 0.000 1.902 203 A HA -0.238 4.085 4.320 0.004 0.000 0.217 203 A C 2.246 179.800 177.584 -0.051 0.000 1.181 203 A CA 1.740 53.728 52.037 -0.081 0.000 0.623 203 A CB -0.554 18.399 19.000 -0.079 0.000 0.818 203 A HN 0.435 nan 8.150 nan 0.000 0.443 204 E N -0.861 119.308 120.200 -0.052 0.000 2.051 204 E HA -0.185 4.168 4.350 0.004 0.000 0.192 204 E C 1.978 178.597 176.600 0.031 0.000 0.991 204 E CA 1.245 57.642 56.400 -0.005 0.000 0.799 204 E CB -0.259 29.451 29.700 0.017 0.000 0.748 204 E HN 0.527 nan 8.360 nan 0.000 0.449 205 L N 1.454 122.717 121.223 0.068 0.000 2.079 205 L HA -0.247 4.096 4.340 0.004 0.000 0.210 205 L C 2.008 178.890 176.870 0.020 0.000 1.081 205 L CA 1.777 56.677 54.840 0.101 0.000 0.752 205 L CB -0.246 41.929 42.059 0.193 0.000 0.896 205 L HN 0.071 nan 8.230 nan 0.000 0.433 206 Q N -0.968 118.829 119.800 -0.004 0.000 2.167 206 Q HA -0.169 4.174 4.340 0.004 0.000 0.202 206 Q C 2.046 178.028 176.000 -0.030 0.000 0.970 206 Q CA 1.978 57.767 55.803 -0.024 0.000 0.855 206 Q CB -0.439 28.283 28.738 -0.028 0.000 0.911 206 Q HN 0.779 nan 8.270 nan 0.000 0.438 207 T N -1.957 112.584 114.554 -0.022 0.000 2.833 207 T HA -0.105 4.247 4.350 0.004 0.000 0.269 207 T C 1.908 176.588 174.700 -0.033 0.000 1.054 207 T CA 1.199 63.285 62.100 -0.024 0.000 1.135 207 T CB -0.417 68.441 68.868 -0.016 0.000 0.869 207 T HN 0.045 nan 8.240 nan 0.000 0.466 208 V N 1.439 121.331 119.914 -0.036 0.000 2.346 208 V HA -0.036 4.087 4.120 0.004 0.000 0.244 208 V C 2.805 178.842 176.094 -0.096 0.000 1.037 208 V CA 1.861 64.124 62.300 -0.061 0.000 1.029 208 V CB -0.675 31.111 31.823 -0.062 0.000 0.663 208 V HN 0.419 nan 8.190 nan 0.000 0.454 209 M N 0.365 119.905 119.600 -0.099 0.000 2.108 209 M HA -0.176 4.306 4.480 0.004 0.000 0.261 209 M C 2.268 178.512 176.300 -0.093 0.000 1.066 209 M CA 2.308 57.535 55.300 -0.122 0.000 1.107 209 M CB -0.581 31.961 32.600 -0.098 0.000 1.356 209 M HN 0.385 nan 8.290 nan 0.000 0.406 210 A N -0.073 122.708 122.820 -0.066 0.000 2.066 210 A HA 0.153 4.476 4.320 0.004 0.000 0.218 210 A C 1.941 179.495 177.584 -0.051 0.000 1.157 210 A CA 1.422 53.428 52.037 -0.052 0.000 0.670 210 A CB -0.918 18.059 19.000 -0.039 0.000 0.804 210 A HN 0.529 nan 8.150 nan 0.000 0.453 211 G N -0.478 108.289 108.800 -0.055 0.000 2.756 211 G HA2 0.309 4.271 3.960 0.004 0.000 0.203 211 G HA3 0.309 4.271 3.960 0.004 0.000 0.203 211 G C 0.396 175.262 174.900 -0.057 0.000 2.015 211 G CA 0.699 45.771 45.100 -0.048 0.000 0.835 211 G HN 0.711 nan 8.290 nan 0.000 0.648 212 S N 2.391 118.055 115.700 -0.060 0.000 2.217 212 S HA 0.500 4.973 4.470 0.004 0.000 0.168 212 S C -2.774 171.769 174.600 -0.096 0.000 1.526 212 S CA -1.147 57.013 58.200 -0.067 0.000 1.150 212 S CB 1.256 64.428 63.200 -0.046 0.000 1.158 212 S HN 0.357 nan 8.310 nan 0.000 0.473 213 P HA 0.326 nan 4.420 nan 0.000 0.271 213 P C -2.618 174.547 177.300 -0.224 0.000 1.218 213 P CA -1.154 61.815 63.100 -0.220 0.000 0.780 213 P CB -0.381 31.150 31.700 -0.282 0.000 0.901 214 P HA 0.153 nan 4.420 nan 0.000 0.272 214 P C -1.934 175.203 177.300 -0.271 0.000 1.230 214 P CA -1.623 61.358 63.100 -0.198 0.000 0.788 214 P CB -0.626 31.014 31.700 -0.100 0.000 0.949 215 P HA -0.216 nan 4.420 nan 0.000 0.217 215 P C 1.697 178.986 177.300 -0.017 0.000 1.158 215 P CA 1.923 65.002 63.100 -0.035 0.000 0.887 215 P CB -0.733 30.996 31.700 0.047 0.000 0.792 216 W N 0.097 121.387 121.300 -0.016 0.000 2.342 216 W HA -0.133 4.528 4.660 0.003 0.000 0.297 216 W C 1.483 177.977 176.519 -0.042 0.000 1.213 216 W CA 0.468 57.803 57.345 -0.016 0.000 1.251 216 W CB -1.663 27.802 29.460 0.009 0.000 1.136 216 W HN -0.092 nan 8.180 nan 0.000 0.526 217 L N 2.426 123.022 121.223 -1.044 0.000 2.127 217 L HA 0.211 4.554 4.340 0.004 0.000 0.203 217 L C 2.807 179.398 176.870 -0.464 0.000 1.080 217 L CA 2.575 56.766 54.840 -1.081 0.000 0.768 217 L CB -1.320 39.782 42.059 -1.595 0.000 0.924 217 L HN 0.014 nan 8.230 nan 0.000 0.444 218 A N -0.491 122.115 122.820 -0.356 0.000 1.917 218 A HA -0.259 4.063 4.320 0.004 0.000 0.219 218 A C 2.358 179.872 177.584 -0.117 0.000 1.182 218 A CA 1.966 53.886 52.037 -0.195 0.000 0.633 218 A CB -0.563 18.351 19.000 -0.143 0.000 0.819 218 A HN 0.457 nan 8.150 nan 0.000 0.448 219 K N -0.629 119.722 120.400 -0.081 0.000 2.147 219 K HA -0.053 4.270 4.320 0.004 0.000 0.205 219 K C 1.839 178.428 176.600 -0.018 0.000 1.049 219 K CA 1.216 57.488 56.287 -0.024 0.000 0.936 219 K CB -0.302 32.212 32.500 0.024 0.000 0.722 219 K HN 0.531 nan 8.250 nan 0.000 0.446 220 L N 0.378 121.580 121.223 -0.034 0.000 2.068 220 L HA -0.049 4.293 4.340 0.004 0.000 0.204 220 L C 1.272 178.122 176.870 -0.033 0.000 1.076 220 L CA 0.677 55.508 54.840 -0.014 0.000 0.753 220 L CB -0.118 41.940 42.059 -0.003 0.000 0.910 220 L HN -0.090 nan 8.230 nan 0.000 0.439 221 V N 0.000 119.871 119.914 -0.072 0.000 2.409 221 V HA 0.000 4.122 4.120 0.004 0.000 0.244 221 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 221 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556