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 2px0_1_H DATA FIRST_RESID 109 DATA SEQUENCE PEPLRKAEKL LQETGIKEST KTNTLKKLLR FSVEAGGLTE ENVVGKLQEI DATA SEQUENCE LCDMLPSADK WQEPIHSKYI VLFGSTGAGK TTTLAKLAAI SMLEKHKKIA DATA SEQUENCE FITTDTYRIA AVEQLKTYAE LLQAPLEVCY TKEEFQQAKE LFSEYDHVFV DATA SEQUENCE DTAGRNFKDP QYIDELKETI PFESSIQSFL VLSATAKYED MKHIVKRFSS DATA SEQUENCE VPVNQYIFTK IDETTSLGSV FNILAESKIG VGFMTNGQNV PEDIQTVSPL DATA SEQUENCE GFVRMLCR 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.295 177.300 -0.008 0.000 1.155 109 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 109 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 110 E N 2.006 122.201 120.200 -0.008 0.000 2.357 110 E HA 0.182 4.533 4.350 0.000 0.000 0.190 110 E C -1.321 175.273 176.600 -0.011 0.000 1.022 110 E CA 0.527 56.921 56.400 -0.009 0.000 1.068 110 E CB -0.351 29.344 29.700 -0.008 0.000 1.465 110 E HN 0.333 nan 8.360 nan 0.000 0.503 111 P HA -0.003 nan 4.420 nan 0.000 0.231 111 P C 1.093 178.384 177.300 -0.014 0.000 1.168 111 P CA 0.815 63.907 63.100 -0.012 0.000 0.779 111 P CB 0.328 32.021 31.700 -0.011 0.000 0.844 112 L N -0.569 120.647 121.223 -0.011 0.000 2.362 112 L HA -0.058 4.282 4.340 0.000 0.000 0.219 112 L C 2.914 179.774 176.870 -0.017 0.000 1.134 112 L CA 0.981 55.814 54.840 -0.012 0.000 0.807 112 L CB -0.474 41.580 42.059 -0.008 0.000 0.927 112 L HN -0.078 nan 8.230 nan 0.000 0.447 113 R N -0.019 120.472 120.500 -0.017 0.000 2.073 113 R HA -0.167 4.174 4.340 0.000 0.000 0.229 113 R C 2.295 178.581 176.300 -0.023 0.000 1.120 113 R CA 1.061 57.149 56.100 -0.019 0.000 0.967 113 R CB -0.154 30.137 30.300 -0.016 0.000 0.862 113 R HN 0.234 nan 8.270 nan 0.000 0.436 114 K N 0.579 120.965 120.400 -0.023 0.000 2.113 114 K HA -0.173 4.147 4.320 0.000 0.000 0.208 114 K C 1.899 178.479 176.600 -0.034 0.000 1.047 114 K CA 1.510 57.781 56.287 -0.027 0.000 0.928 114 K CB -0.045 32.440 32.500 -0.024 0.000 0.716 114 K HN 0.140 nan 8.250 nan 0.000 0.446 115 A N 1.355 124.155 122.820 -0.033 0.000 1.825 115 A HA -0.207 4.113 4.320 0.000 0.000 0.214 115 A C 1.949 179.505 177.584 -0.047 0.000 1.206 115 A CA 1.667 53.679 52.037 -0.040 0.000 0.609 115 A CB -0.840 18.140 19.000 -0.033 0.000 0.851 115 A HN 0.553 nan 8.150 nan 0.000 0.445 116 E N -0.236 119.940 120.200 -0.040 0.000 2.333 116 E HA -0.264 4.086 4.350 0.000 0.000 0.200 116 E C 1.910 178.482 176.600 -0.045 0.000 1.010 116 E CA 1.568 57.943 56.400 -0.042 0.000 0.841 116 E CB -0.083 29.597 29.700 -0.032 0.000 0.757 116 E HN 0.632 nan 8.360 nan 0.000 0.508 117 K N 0.026 120.400 120.400 -0.043 0.000 2.098 117 K HA -0.048 4.272 4.320 0.000 0.000 0.203 117 K C 2.135 178.703 176.600 -0.053 0.000 1.051 117 K CA 0.447 56.709 56.287 -0.043 0.000 0.957 117 K CB 0.075 32.554 32.500 -0.035 0.000 0.738 117 K HN 0.135 nan 8.250 nan 0.000 0.447 118 L N 1.191 122.378 121.223 -0.059 0.000 1.973 118 L HA -0.171 4.169 4.340 0.000 0.000 0.208 118 L C 2.472 179.286 176.870 -0.094 0.000 1.073 118 L CA 1.155 55.951 54.840 -0.074 0.000 0.746 118 L CB -0.685 41.328 42.059 -0.076 0.000 0.891 118 L HN 0.204 nan 8.230 nan 0.000 0.433 119 L N -0.446 120.717 121.223 -0.101 0.000 2.151 119 L HA -0.287 4.054 4.340 0.000 0.000 0.215 119 L C 2.847 179.650 176.870 -0.111 0.000 1.084 119 L CA 1.099 55.864 54.840 -0.125 0.000 0.764 119 L CB -0.616 41.376 42.059 -0.111 0.000 0.891 119 L HN 0.432 nan 8.230 nan 0.000 0.435 120 Q N 0.440 120.190 119.800 -0.083 0.000 2.016 120 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 120 Q C 1.991 177.947 176.000 -0.073 0.000 0.978 120 Q CA 1.558 57.319 55.803 -0.070 0.000 0.833 120 Q CB -0.163 28.543 28.738 -0.053 0.000 0.895 120 Q HN 0.531 nan 8.270 nan 0.000 0.427 121 E N 0.463 120.619 120.200 -0.073 0.000 2.455 121 E HA -0.092 4.258 4.350 0.000 0.000 0.202 121 E C 0.620 177.168 176.600 -0.087 0.000 1.045 121 E CA 0.759 57.116 56.400 -0.071 0.000 0.872 121 E CB -0.013 29.648 29.700 -0.065 0.000 0.792 121 E HN 0.446 nan 8.360 nan 0.000 0.542 122 T N -4.249 110.237 114.554 -0.113 0.000 2.849 122 T HA 0.346 4.696 4.350 0.000 0.000 0.276 122 T C 1.301 175.934 174.700 -0.112 0.000 0.971 122 T CA -0.389 61.629 62.100 -0.137 0.000 0.949 122 T CB 1.620 70.362 68.868 -0.210 0.000 1.093 122 T HN -0.042 nan 8.240 nan 0.000 0.545 123 G N -0.145 108.592 108.800 -0.105 0.000 2.551 123 G HA2 0.147 4.107 3.960 0.000 0.000 0.216 123 G HA3 0.147 4.107 3.960 0.000 0.000 0.216 123 G C 0.701 175.543 174.900 -0.095 0.000 1.137 123 G CA -0.345 44.711 45.100 -0.072 0.000 0.798 123 G HN 0.728 nan 8.290 nan 0.000 0.536 124 I N 2.088 122.573 120.570 -0.141 0.000 3.359 124 I HA -0.148 4.022 4.170 0.000 0.000 0.356 124 I C 1.049 177.089 176.117 -0.129 0.000 1.184 124 I CA 0.340 61.544 61.300 -0.161 0.000 1.514 124 I CB -0.682 37.174 38.000 -0.240 0.000 1.274 124 I HN 0.414 nan 8.210 nan 0.000 0.488 125 K N 5.122 125.436 120.400 -0.144 0.000 2.258 125 K HA 0.111 4.431 4.320 0.000 0.000 0.264 125 K C 0.781 177.331 176.600 -0.083 0.000 1.007 125 K CA -0.597 55.616 56.287 -0.123 0.000 0.941 125 K CB 0.913 33.309 32.500 -0.174 0.000 0.966 125 K HN 0.313 nan 8.250 nan 0.000 0.480 126 E N 1.553 121.718 120.200 -0.059 0.000 2.068 126 E HA -0.297 4.054 4.350 0.000 0.000 0.207 126 E C 1.966 178.544 176.600 -0.036 0.000 1.032 126 E CA 2.725 59.099 56.400 -0.042 0.000 0.839 126 E CB -0.474 29.210 29.700 -0.027 0.000 0.758 126 E HN 0.826 nan 8.360 nan 0.000 0.457 127 S N -1.023 114.659 115.700 -0.030 0.000 2.381 127 S HA -0.291 4.179 4.470 0.000 0.000 0.230 127 S C 2.150 176.741 174.600 -0.016 0.000 1.052 127 S CA 2.123 60.312 58.200 -0.017 0.000 1.068 127 S CB -1.200 61.994 63.200 -0.011 0.000 0.918 127 S HN 0.305 nan 8.310 nan 0.000 0.448 128 T N 2.320 116.859 114.554 -0.024 0.000 2.732 128 T HA 0.002 4.352 4.350 0.000 0.000 0.261 128 T C 1.810 176.492 174.700 -0.030 0.000 1.040 128 T CA 1.415 63.511 62.100 -0.007 0.000 1.145 128 T CB -0.342 68.536 68.868 0.016 0.000 0.866 128 T HN 0.638 nan 8.240 nan 0.000 0.427 129 K N 1.074 121.439 120.400 -0.059 0.000 1.991 129 K HA -0.206 4.114 4.320 0.000 0.000 0.212 129 K C 2.561 179.134 176.600 -0.046 0.000 1.049 129 K CA 2.143 58.388 56.287 -0.070 0.000 0.932 129 K CB -0.648 31.805 32.500 -0.079 0.000 0.717 129 K HN 0.468 nan 8.250 nan 0.000 0.441 130 T N -0.491 114.042 114.554 -0.034 0.000 2.737 130 T HA -0.164 4.186 4.350 0.000 0.000 0.269 130 T C 1.803 176.493 174.700 -0.018 0.000 1.040 130 T CA 1.627 63.713 62.100 -0.023 0.000 1.142 130 T CB -0.517 68.341 68.868 -0.016 0.000 0.861 130 T HN 0.244 nan 8.240 nan 0.000 0.456 131 N N 0.700 119.391 118.700 -0.015 0.000 2.453 131 N HA -0.020 4.720 4.740 0.000 0.000 0.183 131 N C 1.718 177.221 175.510 -0.013 0.000 1.041 131 N CA 1.334 54.379 53.050 -0.009 0.000 0.900 131 N CB -0.288 38.199 38.487 -0.001 0.000 0.961 131 N HN 0.546 nan 8.380 nan 0.000 0.443 132 T N 0.946 115.486 114.554 -0.022 0.000 2.937 132 T HA 0.126 4.476 4.350 0.000 0.000 0.260 132 T C 2.137 176.823 174.700 -0.023 0.000 1.051 132 T CA 0.250 62.333 62.100 -0.028 0.000 1.141 132 T CB 0.237 69.074 68.868 -0.050 0.000 0.879 132 T HN 0.104 nan 8.240 nan 0.000 0.459 133 L N 0.605 121.815 121.223 -0.022 0.000 2.044 133 L HA 0.005 4.346 4.340 0.000 0.000 0.205 133 L C 2.553 179.423 176.870 -0.000 0.000 1.075 133 L CA 0.892 55.724 54.840 -0.013 0.000 0.747 133 L CB -0.363 41.686 42.059 -0.017 0.000 0.903 133 L HN -0.024 nan 8.230 nan 0.000 0.435 134 K N 0.634 121.033 120.400 -0.001 0.000 2.442 134 K HA -0.152 4.168 4.320 0.000 0.000 0.199 134 K C 1.727 178.337 176.600 0.016 0.000 1.044 134 K CA 1.228 57.519 56.287 0.007 0.000 0.941 134 K CB -0.073 32.429 32.500 0.004 0.000 0.759 134 K HN 0.427 nan 8.250 nan 0.000 0.472 135 K N -0.673 119.731 120.400 0.007 0.000 2.365 135 K HA 0.075 4.396 4.320 0.000 0.000 0.195 135 K C 1.745 178.371 176.600 0.042 0.000 1.079 135 K CA -0.193 56.096 56.287 0.004 0.000 0.979 135 K CB 0.037 32.507 32.500 -0.050 0.000 0.929 135 K HN -0.121 nan 8.250 nan 0.000 0.523 136 L N 2.318 123.559 121.223 0.030 0.000 2.083 136 L HA -0.102 4.238 4.340 0.000 0.000 0.209 136 L C 1.834 178.747 176.870 0.072 0.000 1.083 136 L CA 1.577 56.445 54.840 0.046 0.000 0.752 136 L CB -0.272 41.796 42.059 0.015 0.000 0.899 136 L HN 0.224 nan 8.230 nan 0.000 0.433 137 L N -2.909 118.349 121.223 0.058 0.000 2.253 137 L HA 0.102 4.442 4.340 0.000 0.000 0.205 137 L C 2.568 179.482 176.870 0.074 0.000 1.078 137 L CA 0.824 55.696 54.840 0.053 0.000 0.805 137 L CB -0.770 41.306 42.059 0.029 0.000 0.963 137 L HN 0.131 nan 8.230 nan 0.000 0.459 138 R N -0.295 120.262 120.500 0.094 0.000 2.159 138 R HA -0.156 4.184 4.340 0.000 0.000 0.237 138 R C 1.031 177.450 176.300 0.199 0.000 1.131 138 R CA 1.535 57.705 56.100 0.118 0.000 0.982 138 R CB -0.206 30.163 30.300 0.114 0.000 0.868 138 R HN 0.425 nan 8.270 nan 0.000 0.453 139 F N 0.184 120.132 119.950 -0.004 0.000 2.750 139 F HA 0.195 4.722 4.527 0.000 0.000 0.297 139 F C 0.482 176.278 175.800 -0.006 0.000 1.138 139 F CA -0.083 57.914 58.000 -0.004 0.000 1.346 139 F CB 0.900 39.898 39.000 -0.003 0.000 0.965 139 F HN 0.084 nan 8.300 nan 0.000 0.514 140 S N -3.202 112.525 115.700 0.046 0.000 2.800 140 S HA 0.119 4.589 4.470 0.000 0.000 0.266 140 S C 0.637 175.227 174.600 -0.016 0.000 1.029 140 S CA 0.412 58.612 58.200 0.000 0.000 1.302 140 S CB -0.122 63.097 63.200 0.033 0.000 1.212 140 S HN 0.006 nan 8.310 nan 0.000 0.683 141 V N 2.248 122.153 119.914 -0.014 0.000 3.263 141 V HA 0.204 4.325 4.120 0.000 0.000 0.248 141 V C 1.628 177.701 176.094 -0.035 0.000 1.145 141 V CA 1.525 63.816 62.300 -0.015 0.000 1.107 141 V CB 0.665 32.488 31.823 0.001 0.000 0.797 141 V HN 0.629 nan 8.190 nan 0.000 0.467 142 E N 0.351 120.515 120.200 -0.059 0.000 2.481 142 E HA 0.492 4.842 4.350 0.000 0.000 0.198 142 E C 0.690 177.217 176.600 -0.122 0.000 1.027 142 E CA 0.711 57.065 56.400 -0.078 0.000 0.900 142 E CB 0.356 30.012 29.700 -0.073 0.000 0.993 142 E HN 0.553 nan 8.360 nan 0.000 0.482 143 A N 0.813 123.545 122.820 -0.146 0.000 3.687 143 A HA 0.811 5.132 4.320 0.000 0.000 0.164 143 A C 1.106 178.630 177.584 -0.100 0.000 1.564 143 A CA -0.269 51.666 52.037 -0.170 0.000 0.896 143 A CB -0.587 18.250 19.000 -0.270 0.000 1.731 143 A HN 0.206 nan 8.150 nan 0.000 0.607 144 G N -1.187 107.561 108.800 -0.088 0.000 2.481 144 G HA2 0.437 4.398 3.960 0.000 0.000 0.251 144 G HA3 0.437 4.398 3.960 0.000 0.000 0.251 144 G C 0.356 175.234 174.900 -0.037 0.000 1.492 144 G CA 0.144 45.212 45.100 -0.054 0.000 1.060 144 G HN 1.371 nan 8.290 nan 0.000 0.553 145 G N -1.069 107.716 108.800 -0.026 0.000 2.478 145 G HA2 0.506 4.466 3.960 0.000 0.000 0.317 145 G HA3 0.506 4.466 3.960 0.000 0.000 0.317 145 G C -0.511 174.382 174.900 -0.011 0.000 1.259 145 G CA -0.713 44.376 45.100 -0.018 0.000 0.933 145 G HN 0.469 nan 8.290 nan 0.000 0.478 146 L N 3.032 124.251 121.223 -0.007 0.000 2.454 146 L HA 0.170 4.510 4.340 0.000 0.000 0.284 146 L C 0.702 177.569 176.870 -0.006 0.000 1.139 146 L CA -0.234 54.604 54.840 -0.003 0.000 0.911 146 L CB -0.060 42.000 42.059 0.001 0.000 1.262 146 L HN 0.389 nan 8.230 nan 0.000 0.453 147 T N 1.249 115.799 114.554 -0.006 0.000 2.918 147 T HA 0.043 4.394 4.350 0.000 0.000 0.302 147 T C 1.177 175.871 174.700 -0.008 0.000 1.045 147 T CA -0.583 61.513 62.100 -0.008 0.000 1.114 147 T CB 1.080 69.943 68.868 -0.008 0.000 0.965 147 T HN 0.618 nan 8.240 nan 0.000 0.540 148 E N 1.231 121.425 120.200 -0.009 0.000 2.501 148 E HA -0.176 4.175 4.350 0.000 0.000 0.203 148 E C 1.439 178.032 176.600 -0.012 0.000 1.072 148 E CA 0.946 57.340 56.400 -0.011 0.000 0.885 148 E CB -0.050 29.644 29.700 -0.011 0.000 0.813 148 E HN 0.795 nan 8.360 nan 0.000 0.556 149 E N 1.689 121.883 120.200 -0.011 0.000 2.101 149 E HA -0.089 4.262 4.350 0.000 0.000 0.194 149 E C 0.750 177.342 176.600 -0.012 0.000 0.950 149 E CA 0.697 57.090 56.400 -0.012 0.000 0.917 149 E CB -0.319 29.374 29.700 -0.010 0.000 0.963 149 E HN 0.367 nan 8.360 nan 0.000 0.476 150 N N 1.211 119.905 118.700 -0.009 0.000 2.654 150 N HA -0.067 4.673 4.740 0.000 0.000 0.204 150 N C 1.280 176.786 175.510 -0.007 0.000 1.446 150 N CA 0.431 53.477 53.050 -0.007 0.000 0.895 150 N CB 0.059 38.544 38.487 -0.003 0.000 1.132 150 N HN 0.008 nan 8.380 nan 0.000 0.462 151 V N -0.706 119.201 119.914 -0.011 0.000 2.427 151 V HA -0.164 3.956 4.120 0.000 0.000 0.248 151 V C 2.073 178.156 176.094 -0.018 0.000 1.051 151 V CA 1.143 63.435 62.300 -0.013 0.000 1.048 151 V CB -0.318 31.494 31.823 -0.017 0.000 0.666 151 V HN 0.349 nan 8.190 nan 0.000 0.456 152 V N 0.870 120.770 119.914 -0.023 0.000 2.871 152 V HA 0.006 4.127 4.120 0.000 0.000 0.256 152 V C 2.513 178.592 176.094 -0.026 0.000 1.082 152 V CA 1.473 63.754 62.300 -0.032 0.000 1.105 152 V CB -1.204 30.597 31.823 -0.036 0.000 0.713 152 V HN 0.553 nan 8.190 nan 0.000 0.473 153 G N 0.090 108.881 108.800 -0.015 0.000 2.604 153 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 153 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 153 G C 1.615 176.513 174.900 -0.003 0.000 1.265 153 G CA 0.777 45.872 45.100 -0.009 0.000 0.804 153 G HN 0.308 nan 8.290 nan 0.000 0.579 154 K N -0.081 120.325 120.400 0.009 0.000 2.360 154 K HA 0.051 4.371 4.320 0.000 0.000 0.201 154 K C 2.421 179.022 176.600 0.001 0.000 1.046 154 K CA 0.341 56.641 56.287 0.022 0.000 0.945 154 K CB -0.432 32.099 32.500 0.052 0.000 0.750 154 K HN 0.278 nan 8.250 nan 0.000 0.464 155 L N 1.558 122.773 121.223 -0.014 0.000 1.948 155 L HA -0.208 4.132 4.340 0.000 0.000 0.212 155 L C 2.209 179.056 176.870 -0.039 0.000 1.074 155 L CA 1.842 56.661 54.840 -0.034 0.000 0.753 155 L CB -0.743 41.286 42.059 -0.050 0.000 0.888 155 L HN 0.201 nan 8.230 nan 0.000 0.432 156 Q N -0.874 118.901 119.800 -0.041 0.000 2.135 156 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 156 Q C 2.140 178.134 176.000 -0.010 0.000 0.981 156 Q CA 1.848 57.631 55.803 -0.034 0.000 0.856 156 Q CB -0.344 28.370 28.738 -0.040 0.000 0.902 156 Q HN 0.611 nan 8.270 nan 0.000 0.425 157 E N 0.665 120.858 120.200 -0.012 0.000 2.160 157 E HA -0.196 4.154 4.350 0.000 0.000 0.195 157 E C 1.761 178.355 176.600 -0.011 0.000 0.991 157 E CA 0.841 57.235 56.400 -0.010 0.000 0.810 157 E CB 0.053 29.752 29.700 -0.001 0.000 0.742 157 E HN 0.402 nan 8.360 nan 0.000 0.466 158 I N 0.182 120.745 120.570 -0.011 0.000 2.400 158 I HA -0.187 3.983 4.170 0.000 0.000 0.248 158 I C 2.243 178.386 176.117 0.042 0.000 1.109 158 I CA 0.299 61.590 61.300 -0.015 0.000 1.425 158 I CB -0.069 37.912 38.000 -0.032 0.000 1.094 158 I HN 0.138 nan 8.210 nan 0.000 0.425 159 L N 0.216 121.479 121.223 0.066 0.000 2.012 159 L HA -0.307 4.033 4.340 0.000 0.000 0.210 159 L C 2.880 179.931 176.870 0.302 0.000 1.073 159 L CA 1.374 56.341 54.840 0.212 0.000 0.748 159 L CB -0.652 41.453 42.059 0.076 0.000 0.891 159 L HN 0.472 nan 8.230 nan 0.000 0.431 160 C N 0.584 119.970 119.300 0.144 0.000 2.413 160 C HA -0.203 4.257 4.460 0.000 0.000 0.276 160 C C 2.181 177.182 174.990 0.018 0.000 1.248 160 C CA 1.288 60.344 59.018 0.063 0.000 1.742 160 C CB -0.883 26.846 27.740 -0.018 0.000 2.017 160 C HN 0.521 nan 8.230 nan 0.000 0.481 161 D N -0.046 120.362 120.400 0.014 0.000 2.411 161 D HA -0.080 4.561 4.640 0.000 0.000 0.226 161 D C 1.903 178.206 176.300 0.004 0.000 0.988 161 D CA 1.042 55.036 54.000 -0.009 0.000 0.938 161 D CB -0.143 40.640 40.800 -0.028 0.000 0.883 161 D HN 0.609 nan 8.370 nan 0.000 0.525 162 M N -0.668 118.952 119.600 0.032 0.000 2.567 162 M HA 0.078 4.558 4.480 0.000 0.000 0.261 162 M C -0.181 176.084 176.300 -0.058 0.000 1.180 162 M CA 0.013 55.318 55.300 0.008 0.000 1.143 162 M CB 0.666 33.313 32.600 0.079 0.000 1.319 162 M HN -0.137 nan 8.290 nan 0.000 0.490 163 L N 2.436 123.623 121.223 -0.060 0.000 2.417 163 L HA 0.303 4.643 4.340 0.000 0.000 0.268 163 L C -1.873 175.055 176.870 0.096 0.000 1.158 163 L CA -2.089 52.755 54.840 0.006 0.000 0.819 163 L CB -0.870 41.259 42.059 0.118 0.000 1.112 163 L HN -0.040 nan 8.230 nan 0.000 0.458 164 P HA -0.038 nan 4.420 nan 0.000 0.266 164 P C -0.166 177.260 177.300 0.211 0.000 1.186 164 P CA -0.165 63.051 63.100 0.194 0.000 0.767 164 P CB 0.228 32.049 31.700 0.202 0.000 0.820 165 S N 1.608 117.371 115.700 0.106 0.000 3.305 165 S HA -0.118 4.353 4.470 0.000 0.000 0.397 165 S C 1.835 176.449 174.600 0.024 0.000 1.171 165 S CA 0.381 58.612 58.200 0.052 0.000 0.935 165 S CB -0.174 63.058 63.200 0.053 0.000 0.642 165 S HN 0.668 nan 8.310 nan 0.000 0.479 166 A N 3.138 125.905 122.820 -0.088 0.000 1.948 166 A HA -0.208 4.112 4.320 0.000 0.000 0.220 166 A C 1.911 179.449 177.584 -0.076 0.000 1.177 166 A CA 1.819 53.739 52.037 -0.195 0.000 0.636 166 A CB -0.467 18.443 19.000 -0.151 0.000 0.815 166 A HN 0.968 nan 8.150 nan 0.000 0.449 167 D N -0.649 119.757 120.400 0.011 0.000 2.349 167 D HA -0.050 4.590 4.640 0.000 0.000 0.224 167 D C 0.779 177.146 176.300 0.111 0.000 1.029 167 D CA 0.527 54.557 54.000 0.050 0.000 0.879 167 D CB -0.242 40.576 40.800 0.030 0.000 0.906 167 D HN 0.437 nan 8.370 nan 0.000 0.528 168 K N 0.028 120.554 120.400 0.210 0.000 2.684 168 K HA 0.150 4.470 4.320 0.000 0.000 0.215 168 K C -0.930 175.845 176.600 0.292 0.000 1.073 168 K CA -0.311 56.097 56.287 0.201 0.000 1.197 168 K CB 0.118 32.709 32.500 0.152 0.000 0.955 168 K HN 0.054 nan 8.250 nan 0.000 0.473 169 W N 0.588 121.839 121.300 -0.082 0.000 3.022 169 W HA 0.257 4.917 4.660 0.000 0.000 0.335 169 W C -0.183 176.264 176.519 -0.120 0.000 1.133 169 W CA -0.754 56.531 57.345 -0.100 0.000 1.219 169 W CB 1.207 30.624 29.460 -0.071 0.000 1.409 169 W HN 0.110 nan 8.180 nan 0.000 0.507 170 Q N -0.344 119.459 119.800 0.005 0.000 2.501 170 Q HA -0.229 4.111 4.340 0.000 0.000 0.275 170 Q C 0.024 175.952 176.000 -0.120 0.000 1.074 170 Q CA 0.786 56.519 55.803 -0.117 0.000 0.974 170 Q CB -1.097 27.628 28.738 -0.021 0.000 1.307 170 Q HN 0.714 nan 8.270 nan 0.000 0.513 171 E N 2.264 122.389 120.200 -0.123 0.000 2.414 171 E HA 0.123 4.474 4.350 0.000 0.000 0.263 171 E C -1.770 174.799 176.600 -0.052 0.000 1.000 171 E CA -1.100 55.254 56.400 -0.075 0.000 0.914 171 E CB 0.716 30.363 29.700 -0.089 0.000 0.948 171 E HN 0.072 nan 8.360 nan 0.000 0.444 172 P HA 0.184 nan 4.420 nan 0.000 0.279 172 P C -0.569 176.560 177.300 -0.285 0.000 1.252 172 P CA -0.243 62.751 63.100 -0.177 0.000 0.811 172 P CB 0.771 32.302 31.700 -0.282 0.000 1.035 173 I N 2.935 123.404 120.570 -0.170 0.000 2.337 173 I HA 0.120 4.290 4.170 0.000 0.000 0.291 173 I C 1.200 177.295 176.117 -0.035 0.000 1.046 173 I CA -0.197 61.061 61.300 -0.070 0.000 1.324 173 I CB 0.245 38.222 38.000 -0.038 0.000 1.409 173 I HN 0.435 nan 8.210 nan 0.000 0.494 174 H N 2.222 121.413 119.070 0.200 0.000 2.312 174 H HA 0.194 4.750 4.556 0.000 0.000 0.215 174 H C 0.807 176.239 175.328 0.174 0.000 0.870 174 H CA -0.073 56.114 56.048 0.232 0.000 0.982 174 H CB -0.076 29.772 29.762 0.143 0.000 1.330 174 H HN 0.385 nan 8.280 nan 0.000 0.399 175 S N 1.914 117.769 115.700 0.257 0.000 2.550 175 S HA -0.082 4.388 4.470 0.000 0.000 0.285 175 S C 1.697 176.343 174.600 0.077 0.000 1.326 175 S CA 0.274 58.569 58.200 0.158 0.000 1.037 175 S CB 1.257 64.557 63.200 0.167 0.000 0.838 175 S HN 0.391 nan 8.310 nan 0.000 0.519 176 K N 1.202 121.619 120.400 0.027 0.000 2.026 176 K HA -0.111 4.210 4.320 0.000 0.000 0.208 176 K C -0.447 176.012 176.600 -0.235 0.000 1.048 176 K CA 1.277 57.473 56.287 -0.151 0.000 0.929 176 K CB -0.081 32.391 32.500 -0.048 0.000 0.713 176 K HN 0.593 nan 8.250 nan 0.000 0.439 177 Y N 0.652 120.898 120.300 -0.091 0.000 2.334 177 Y HA 0.326 4.877 4.550 0.000 0.000 0.328 177 Y C -0.043 175.806 175.900 -0.086 0.000 1.130 177 Y CA -1.181 56.852 58.100 -0.111 0.000 1.163 177 Y CB 1.229 39.680 38.460 -0.014 0.000 1.207 177 Y HN -0.068 nan 8.280 nan 0.000 0.471 178 I N 4.492 125.024 120.570 -0.064 0.000 2.476 178 I HA 0.321 4.491 4.170 0.000 0.000 0.281 178 I C -0.876 175.258 176.117 0.027 0.000 1.040 178 I CA -0.799 60.469 61.300 -0.053 0.000 1.094 178 I CB 0.823 38.659 38.000 -0.273 0.000 1.219 178 I HN 0.255 nan 8.210 nan 0.000 0.450 179 V N 6.626 126.617 119.914 0.128 0.000 2.581 179 V HA 0.568 4.688 4.120 0.000 0.000 0.303 179 V C 0.060 176.143 176.094 -0.018 0.000 1.041 179 V CA -0.660 61.724 62.300 0.139 0.000 0.907 179 V CB 2.728 34.730 31.823 0.298 0.000 0.994 179 V HN 0.433 nan 8.190 nan 0.000 0.442 180 L N 5.230 126.415 121.223 -0.063 0.000 2.372 180 L HA 0.621 4.962 4.340 0.000 0.000 0.273 180 L C -0.914 175.877 176.870 -0.133 0.000 0.989 180 L CA -0.225 54.470 54.840 -0.241 0.000 0.841 180 L CB 1.204 43.155 42.059 -0.180 0.000 1.225 180 L HN 0.665 nan 8.230 nan 0.000 0.414 181 F N 0.512 120.485 119.950 0.038 0.000 2.541 181 F HA 1.032 5.560 4.527 0.000 0.000 0.331 181 F C 0.601 176.307 175.800 -0.158 0.000 1.057 181 F CA -0.834 57.170 58.000 0.005 0.000 0.975 181 F CB 1.607 40.665 39.000 0.097 0.000 1.246 181 F HN 0.503 nan 8.300 nan 0.000 0.484 182 G N -0.205 108.596 108.800 0.003 0.000 2.393 182 G HA2 0.454 4.415 3.960 0.000 0.000 0.264 182 G HA3 0.454 4.415 3.960 0.000 0.000 0.264 182 G C -1.810 173.063 174.900 -0.044 0.000 1.221 182 G CA -0.790 44.221 45.100 -0.147 0.000 0.912 182 G HN 0.756 nan 8.290 nan 0.000 0.483 183 S N 0.241 115.955 115.700 0.023 0.000 2.593 183 S HA 0.594 5.065 4.470 0.000 0.000 0.297 183 S C 0.362 175.036 174.600 0.123 0.000 1.112 183 S CA 0.121 58.398 58.200 0.128 0.000 1.043 183 S CB 1.437 64.691 63.200 0.090 0.000 1.054 183 S HN 1.457 nan 8.310 nan 0.000 0.516 184 T N -0.080 114.558 114.554 0.139 0.000 2.656 184 T HA 0.319 4.670 4.350 0.000 0.000 0.263 184 T C 1.306 176.051 174.700 0.075 0.000 1.017 184 T CA 0.288 62.448 62.100 0.101 0.000 1.216 184 T CB -0.865 68.051 68.868 0.081 0.000 0.989 184 T HN 1.543 nan 8.240 nan 0.000 0.507 185 G N 2.272 111.112 108.800 0.067 0.000 2.143 185 G HA2 -0.130 3.830 3.960 0.000 0.000 0.248 185 G HA3 -0.130 3.830 3.960 0.000 0.000 0.248 185 G C 0.969 175.897 174.900 0.045 0.000 0.991 185 G CA 0.345 45.476 45.100 0.052 0.000 0.689 185 G HN 1.463 nan 8.290 nan 0.000 0.522 186 A N -0.519 122.327 122.820 0.044 0.000 1.840 186 A HA 0.516 4.836 4.320 0.000 0.000 0.214 186 A C 2.389 179.985 177.584 0.020 0.000 1.198 186 A CA 2.446 54.502 52.037 0.031 0.000 0.608 186 A CB -0.257 18.754 19.000 0.018 0.000 0.839 186 A HN 2.391 nan 8.150 nan 0.000 0.443 187 G N -1.628 107.177 108.800 0.008 0.000 2.321 187 G HA2 -0.040 3.920 3.960 0.000 0.000 0.219 187 G HA3 -0.040 3.920 3.960 0.000 0.000 0.219 187 G C 0.537 175.413 174.900 -0.040 0.000 1.057 187 G CA 0.437 45.532 45.100 -0.009 0.000 0.849 187 G HN 0.339 nan 8.290 nan 0.000 0.520 188 K N -0.145 120.236 120.400 -0.033 0.000 1.973 188 K HA -0.063 4.257 4.320 0.000 0.000 0.212 188 K C 2.597 179.143 176.600 -0.088 0.000 1.047 188 K CA 2.008 58.261 56.287 -0.056 0.000 0.937 188 K CB -0.345 32.149 32.500 -0.010 0.000 0.721 188 K HN 0.222 nan 8.250 nan 0.000 0.440 189 T N 0.985 115.500 114.554 -0.066 0.000 2.580 189 T HA -0.178 4.172 4.350 0.000 0.000 0.265 189 T C 1.963 176.535 174.700 -0.213 0.000 1.063 189 T CA 2.265 64.296 62.100 -0.115 0.000 1.170 189 T CB -0.585 68.243 68.868 -0.067 0.000 0.863 189 T HN 0.332 nan 8.240 nan 0.000 0.418 190 T N 1.597 116.057 114.554 -0.155 0.000 2.778 190 T HA -0.143 4.207 4.350 0.000 0.000 0.269 190 T C 2.149 176.738 174.700 -0.185 0.000 1.050 190 T CA 1.745 63.752 62.100 -0.155 0.000 1.137 190 T CB -0.660 68.183 68.868 -0.042 0.000 0.860 190 T HN 0.437 nan 8.240 nan 0.000 0.468 191 T N 1.978 116.427 114.554 -0.176 0.000 2.770 191 T HA 0.153 4.503 4.350 0.000 0.000 0.258 191 T C 1.957 176.466 174.700 -0.319 0.000 1.039 191 T CA 0.422 62.396 62.100 -0.211 0.000 1.143 191 T CB -0.500 68.263 68.868 -0.176 0.000 0.866 191 T HN 0.189 nan 8.240 nan 0.000 0.428 192 L N 0.728 121.759 121.223 -0.320 0.000 2.064 192 L HA -0.291 4.049 4.340 0.000 0.000 0.216 192 L C 2.808 179.346 176.870 -0.553 0.000 1.077 192 L CA 1.778 56.362 54.840 -0.427 0.000 0.766 192 L CB -0.645 41.233 42.059 -0.301 0.000 0.890 192 L HN 0.311 nan 8.230 nan 0.000 0.435 193 A N 0.017 122.585 122.820 -0.421 0.000 1.835 193 A HA -0.271 4.050 4.320 0.000 0.000 0.215 193 A C 2.169 179.551 177.584 -0.337 0.000 1.199 193 A CA 2.053 53.868 52.037 -0.371 0.000 0.615 193 A CB -0.543 18.168 19.000 -0.481 0.000 0.838 193 A HN 0.392 nan 8.150 nan 0.000 0.444 194 K N -0.894 119.336 120.400 -0.283 0.000 2.089 194 K HA -0.210 4.110 4.320 0.000 0.000 0.210 194 K C 1.842 178.224 176.600 -0.364 0.000 1.048 194 K CA 1.573 57.710 56.287 -0.250 0.000 0.926 194 K CB -0.493 31.883 32.500 -0.206 0.000 0.714 194 K HN 0.303 nan 8.250 nan 0.000 0.448 195 L N 0.810 121.720 121.223 -0.522 0.000 1.994 195 L HA -0.195 4.145 4.340 0.000 0.000 0.208 195 L C 2.397 178.808 176.870 -0.766 0.000 1.071 195 L CA 1.963 56.402 54.840 -0.667 0.000 0.745 195 L CB -0.946 40.666 42.059 -0.746 0.000 0.892 195 L HN 0.201 nan 8.230 nan 0.000 0.431 196 A N -0.773 121.336 122.820 -1.185 0.000 1.834 196 A HA -0.229 4.091 4.320 0.000 0.000 0.216 196 A C 2.469 179.840 177.584 -0.355 0.000 1.203 196 A CA 2.422 53.794 52.037 -1.108 0.000 0.621 196 A CB -1.397 17.049 19.000 -0.924 0.000 0.841 196 A HN 0.459 nan 8.150 nan 0.000 0.446 197 A N -0.098 122.576 122.820 -0.244 0.000 1.929 197 A HA -0.253 4.067 4.320 0.000 0.000 0.221 197 A C 2.025 179.539 177.584 -0.116 0.000 1.211 197 A CA 2.184 54.152 52.037 -0.115 0.000 0.657 197 A CB -0.802 18.145 19.000 -0.089 0.000 0.827 197 A HN 0.490 nan 8.150 nan 0.000 0.462 198 I N 0.025 120.496 120.570 -0.165 0.000 2.208 198 I HA -0.208 3.962 4.170 0.000 0.000 0.245 198 I C 2.668 178.716 176.117 -0.115 0.000 1.097 198 I CA 1.967 63.184 61.300 -0.138 0.000 1.363 198 I CB -1.671 36.227 38.000 -0.171 0.000 1.051 198 I HN 0.289 nan 8.210 nan 0.000 0.413 199 S N 0.614 116.249 115.700 -0.108 0.000 2.343 199 S HA -0.200 4.271 4.470 0.000 0.000 0.219 199 S C 1.885 176.462 174.600 -0.039 0.000 1.033 199 S CA 1.519 59.675 58.200 -0.072 0.000 1.014 199 S CB -0.319 62.873 63.200 -0.015 0.000 0.915 199 S HN 0.412 nan 8.310 nan 0.000 0.435 200 M N 1.586 121.189 119.600 0.005 0.000 2.697 200 M HA -0.117 4.364 4.480 0.000 0.000 0.276 200 M C 1.773 178.062 176.300 -0.019 0.000 1.078 200 M CA 1.575 56.895 55.300 0.033 0.000 1.079 200 M CB -0.734 31.907 32.600 0.068 0.000 1.207 200 M HN 0.248 nan 8.290 nan 0.000 0.506 201 L N 0.288 121.498 121.223 -0.022 0.000 1.988 201 L HA -0.340 4.001 4.340 0.000 0.000 0.240 201 L C 2.352 179.124 176.870 -0.163 0.000 1.096 201 L CA 2.269 57.083 54.840 -0.042 0.000 0.827 201 L CB -1.547 40.493 42.059 -0.031 0.000 0.916 201 L HN 0.492 nan 8.230 nan 0.000 0.440 202 E N 0.181 120.284 120.200 -0.162 0.000 2.086 202 E HA -0.225 4.125 4.350 0.000 0.000 0.200 202 E C 1.171 177.517 176.600 -0.423 0.000 1.012 202 E CA 1.524 57.789 56.400 -0.225 0.000 0.812 202 E CB -0.166 29.462 29.700 -0.121 0.000 0.743 202 E HN 0.449 nan 8.360 nan 0.000 0.453 203 K N 1.359 121.576 120.400 -0.305 0.000 3.101 203 K HA 0.099 4.420 4.320 0.000 0.000 0.229 203 K C -1.023 175.468 176.600 -0.183 0.000 1.232 203 K CA -0.257 55.875 56.287 -0.257 0.000 1.210 203 K CB 0.147 32.587 32.500 -0.101 0.000 1.284 203 K HN 0.203 nan 8.250 nan 0.000 0.448 204 H N 1.612 120.699 119.070 0.029 0.000 1.911 204 H HA -0.203 4.354 4.556 0.001 0.000 0.280 204 H C -0.298 175.060 175.328 0.049 0.000 0.685 204 H CA 1.071 57.139 56.048 0.035 0.000 1.207 204 H CB -0.536 29.243 29.762 0.029 0.000 1.358 204 H HN 0.367 nan 8.280 nan 0.000 0.292 205 K N 1.564 122.047 120.400 0.139 0.000 2.675 205 K HA 0.161 4.481 4.320 0.000 0.000 0.280 205 K C -0.688 175.996 176.600 0.140 0.000 0.993 205 K CA -0.952 55.419 56.287 0.139 0.000 0.863 205 K CB 1.722 34.318 32.500 0.159 0.000 1.438 205 K HN 0.134 nan 8.250 nan 0.000 0.389 206 K N 1.590 122.073 120.400 0.137 0.000 2.355 206 K HA 0.369 4.690 4.320 0.000 0.000 0.270 206 K C -0.163 176.607 176.600 0.282 0.000 1.003 206 K CA -0.063 56.319 56.287 0.159 0.000 0.957 206 K CB 0.289 32.799 32.500 0.018 0.000 0.939 206 K HN 0.319 nan 8.250 nan 0.000 0.482 207 I N 1.130 121.908 120.570 0.346 0.000 2.619 207 I HA 0.550 4.720 4.170 0.000 0.000 0.292 207 I C -0.816 175.388 176.117 0.145 0.000 1.100 207 I CA -0.870 60.600 61.300 0.282 0.000 1.043 207 I CB 1.549 39.737 38.000 0.314 0.000 1.239 207 I HN 0.636 nan 8.210 nan 0.000 0.420 208 A N 5.622 128.325 122.820 -0.195 0.000 2.486 208 A HA 0.867 5.188 4.320 0.000 0.000 0.300 208 A C -1.625 175.742 177.584 -0.362 0.000 1.048 208 A CA -0.351 51.294 52.037 -0.653 0.000 0.696 208 A CB 1.468 19.288 19.000 -1.967 0.000 1.278 208 A HN 0.376 nan 8.150 nan 0.000 0.405 209 F N 0.348 120.004 119.950 -0.490 0.000 2.541 209 F HA 0.789 5.316 4.527 0.001 0.000 0.331 209 F C 0.210 175.904 175.800 -0.178 0.000 1.057 209 F CA -1.156 56.712 58.000 -0.221 0.000 0.975 209 F CB 1.899 40.847 39.000 -0.087 0.000 1.246 209 F HN 0.352 nan 8.300 nan 0.000 0.484 210 I N 1.352 122.004 120.570 0.137 0.000 2.590 210 I HA 0.173 4.343 4.170 0.000 0.000 0.283 210 I C -0.979 175.258 176.117 0.200 0.000 1.154 210 I CA -0.253 61.135 61.300 0.146 0.000 1.067 210 I CB 1.810 39.837 38.000 0.045 0.000 1.243 210 I HN 0.429 nan 8.210 nan 0.000 0.451 211 T N 2.685 117.351 114.554 0.186 0.000 2.934 211 T HA 0.328 4.678 4.350 0.000 0.000 0.283 211 T C 0.730 175.518 174.700 0.146 0.000 1.005 211 T CA -0.224 61.971 62.100 0.159 0.000 1.041 211 T CB 2.077 71.008 68.868 0.105 0.000 1.042 211 T HN 0.564 nan 8.240 nan 0.000 0.505 212 T N 0.226 114.852 114.554 0.119 0.000 3.004 212 T HA 0.089 4.439 4.350 0.000 0.000 0.266 212 T C 0.393 175.100 174.700 0.010 0.000 0.986 212 T CA -0.262 61.884 62.100 0.077 0.000 0.902 212 T CB 0.141 69.073 68.868 0.106 0.000 1.118 212 T HN 0.557 nan 8.240 nan 0.000 0.522 213 D N 2.144 122.555 120.400 0.020 0.000 2.380 213 D HA 0.024 4.665 4.640 0.000 0.000 0.270 213 D C 0.687 176.949 176.300 -0.064 0.000 1.363 213 D CA 0.542 54.552 54.000 0.017 0.000 1.057 213 D CB 0.812 41.633 40.800 0.035 0.000 1.096 213 D HN 0.190 nan 8.370 nan 0.000 0.524 214 T N 2.814 117.340 114.554 -0.046 0.000 3.023 214 T HA -0.093 4.257 4.350 0.000 0.000 0.249 214 T C 1.409 176.137 174.700 0.048 0.000 1.050 214 T CA 0.048 62.092 62.100 -0.092 0.000 1.088 214 T CB -0.065 68.770 68.868 -0.055 0.000 0.946 214 T HN 0.475 nan 8.240 nan 0.000 0.480 215 Y N 2.494 122.788 120.300 -0.009 0.000 2.153 215 Y HA 0.233 4.783 4.550 0.001 0.000 0.289 215 Y C 1.226 177.133 175.900 0.011 0.000 1.127 215 Y CA 0.649 58.755 58.100 0.008 0.000 1.131 215 Y CB -0.063 38.391 38.460 -0.010 0.000 0.995 215 Y HN -0.072 nan 8.280 nan 0.000 0.505 216 R N 1.537 121.887 120.500 -0.250 0.000 2.738 216 R HA 0.204 4.544 4.340 0.000 0.000 0.268 216 R C -0.196 175.970 176.300 -0.223 0.000 1.062 216 R CA 0.097 56.004 56.100 -0.322 0.000 1.158 216 R CB 0.091 30.346 30.300 -0.075 0.000 1.046 216 R HN 0.419 nan 8.270 nan 0.000 0.493 217 I N 1.611 122.063 120.570 -0.197 0.000 2.436 217 I HA 0.236 4.406 4.170 0.000 0.000 0.289 217 I C 0.814 176.899 176.117 -0.054 0.000 1.083 217 I CA 0.307 61.540 61.300 -0.111 0.000 1.372 217 I CB 1.067 39.010 38.000 -0.094 0.000 1.408 217 I HN 0.921 nan 8.210 nan 0.000 0.516 218 A N 4.058 126.861 122.820 -0.029 0.000 3.420 218 A HA -0.321 4.000 4.320 0.000 0.000 0.269 218 A C 1.966 179.550 177.584 0.000 0.000 1.122 218 A CA 1.408 53.441 52.037 -0.005 0.000 1.023 218 A CB -1.905 17.093 19.000 -0.003 0.000 1.099 218 A HN 1.475 nan 8.150 nan 0.000 0.860 219 A N -0.965 121.849 122.820 -0.010 0.000 1.940 219 A HA -0.064 4.257 4.320 0.000 0.000 0.221 219 A C 2.194 179.790 177.584 0.020 0.000 1.190 219 A CA 2.597 54.638 52.037 0.007 0.000 0.647 219 A CB -0.917 18.085 19.000 0.003 0.000 0.821 219 A HN 1.339 nan 8.150 nan 0.000 0.457 220 V N -0.195 119.726 119.914 0.010 0.000 2.261 220 V HA -0.294 3.826 4.120 0.000 0.000 0.246 220 V C 2.359 178.473 176.094 0.032 0.000 1.047 220 V CA 2.356 64.667 62.300 0.018 0.000 1.015 220 V CB -0.888 30.938 31.823 0.006 0.000 0.642 220 V HN 0.675 nan 8.190 nan 0.000 0.446 221 E N -0.408 119.810 120.200 0.029 0.000 2.219 221 E HA -0.330 4.020 4.350 0.000 0.000 0.198 221 E C 2.248 178.872 176.600 0.041 0.000 0.998 221 E CA 1.301 57.718 56.400 0.029 0.000 0.818 221 E CB -0.191 29.521 29.700 0.020 0.000 0.741 221 E HN 0.639 nan 8.360 nan 0.000 0.477 222 Q N 0.432 120.264 119.800 0.054 0.000 2.152 222 Q HA -0.219 4.122 4.340 0.000 0.000 0.206 222 Q C 2.006 178.110 176.000 0.173 0.000 0.985 222 Q CA 1.198 57.056 55.803 0.092 0.000 0.863 222 Q CB 0.052 28.844 28.738 0.089 0.000 0.904 222 Q HN 0.263 nan 8.270 nan 0.000 0.422 223 L N 0.169 121.467 121.223 0.125 0.000 2.463 223 L HA 0.063 4.404 4.340 0.000 0.000 0.219 223 L C 2.016 178.919 176.870 0.056 0.000 1.088 223 L CA 0.903 55.819 54.840 0.127 0.000 0.849 223 L CB -0.248 41.841 42.059 0.049 0.000 1.012 223 L HN -0.044 nan 8.230 nan 0.000 0.468 224 K N 0.044 120.462 120.400 0.030 0.000 2.001 224 K HA -0.191 4.129 4.320 0.000 0.000 0.214 224 K C 1.951 178.538 176.600 -0.021 0.000 1.050 224 K CA 2.317 58.600 56.287 -0.007 0.000 0.934 224 K CB -0.630 31.876 32.500 0.010 0.000 0.718 224 K HN 0.561 nan 8.250 nan 0.000 0.443 225 T N -1.621 112.931 114.554 -0.004 0.000 2.962 225 T HA -0.134 4.216 4.350 0.000 0.000 0.270 225 T C 2.004 176.676 174.700 -0.047 0.000 1.088 225 T CA 0.787 62.866 62.100 -0.035 0.000 1.127 225 T CB -0.448 68.391 68.868 -0.048 0.000 0.883 225 T HN 0.143 nan 8.240 nan 0.000 0.493 226 Y N 2.530 122.768 120.300 -0.104 0.000 2.062 226 Y HA 0.125 4.675 4.550 0.001 0.000 0.272 226 Y C 3.023 178.808 175.900 -0.191 0.000 1.117 226 Y CA 1.158 59.186 58.100 -0.120 0.000 1.095 226 Y CB -1.224 37.176 38.460 -0.101 0.000 0.985 226 Y HN 0.266 nan 8.280 nan 0.000 0.479 227 A N 0.206 122.977 122.820 -0.081 0.000 2.054 227 A HA -0.302 4.018 4.320 0.000 0.000 0.223 227 A C 1.979 179.434 177.584 -0.214 0.000 1.169 227 A CA 2.099 53.888 52.037 -0.412 0.000 0.655 227 A CB -0.889 17.542 19.000 -0.948 0.000 0.812 227 A HN 0.704 nan 8.150 nan 0.000 0.462 228 E N -1.008 119.117 120.200 -0.126 0.000 2.331 228 E HA -0.174 4.176 4.350 0.000 0.000 0.199 228 E C 0.967 177.533 176.600 -0.057 0.000 1.008 228 E CA 0.878 57.229 56.400 -0.081 0.000 0.843 228 E CB -0.197 29.465 29.700 -0.063 0.000 0.761 228 E HN 0.580 nan 8.360 nan 0.000 0.507 229 L N -0.437 120.755 121.223 -0.052 0.000 2.591 229 L HA -0.034 4.306 4.340 0.000 0.000 0.228 229 L C 1.053 177.916 176.870 -0.012 0.000 1.133 229 L CA 0.715 55.535 54.840 -0.033 0.000 0.880 229 L CB 0.353 42.389 42.059 -0.038 0.000 1.033 229 L HN 0.048 nan 8.230 nan 0.000 0.450 230 L N -0.310 120.901 121.223 -0.020 0.000 3.184 230 L HA 0.209 4.549 4.340 0.000 0.000 0.283 230 L C 0.417 177.292 176.870 0.008 0.000 1.218 230 L CA -0.066 54.779 54.840 0.008 0.000 1.028 230 L CB -0.113 41.965 42.059 0.032 0.000 1.400 230 L HN 0.264 nan 8.230 nan 0.000 0.591 231 Q N -0.822 118.970 119.800 -0.014 0.000 2.388 231 Q HA -0.237 4.104 4.340 0.000 0.000 0.346 231 Q C 0.111 176.125 176.000 0.023 0.000 1.319 231 Q CA 1.157 56.961 55.803 0.001 0.000 1.023 231 Q CB -2.145 26.608 28.738 0.026 0.000 1.247 231 Q HN 0.425 nan 8.270 nan 0.000 0.411 232 A N 1.692 124.489 122.820 -0.039 0.000 2.292 232 A HA 0.629 4.949 4.320 0.000 0.000 0.319 232 A C -1.903 175.654 177.584 -0.046 0.000 1.206 232 A CA -1.612 50.420 52.037 -0.009 0.000 0.835 232 A CB 0.787 19.774 19.000 -0.022 0.000 1.164 232 A HN 0.239 nan 8.150 nan 0.000 0.505 233 P HA 0.059 nan 4.420 nan 0.000 0.267 233 P C -0.589 176.770 177.300 0.099 0.000 1.328 233 P CA 0.267 63.433 63.100 0.110 0.000 0.990 233 P CB 0.252 32.119 31.700 0.279 0.000 1.168 234 L N 4.224 125.466 121.223 0.032 0.000 2.325 234 L HA 0.177 4.517 4.340 0.000 0.000 0.284 234 L C 0.286 177.232 176.870 0.127 0.000 1.089 234 L CA -0.125 54.748 54.840 0.054 0.000 0.836 234 L CB 0.270 42.301 42.059 -0.047 0.000 1.184 234 L HN 0.221 nan 8.230 nan 0.000 0.444 235 E N 5.432 125.752 120.200 0.200 0.000 2.070 235 E HA 0.166 4.516 4.350 0.000 0.000 0.261 235 E C -0.574 176.121 176.600 0.158 0.000 0.926 235 E CA -0.516 55.994 56.400 0.183 0.000 0.760 235 E CB 1.626 31.455 29.700 0.215 0.000 1.133 235 E HN 0.354 nan 8.360 nan 0.000 0.420 236 V N 3.166 123.167 119.914 0.145 0.000 2.434 236 V HA -0.071 4.050 4.120 0.000 0.000 0.281 236 V C 0.446 176.653 176.094 0.188 0.000 1.005 236 V CA -0.066 62.308 62.300 0.123 0.000 1.089 236 V CB -0.427 31.481 31.823 0.142 0.000 0.978 236 V HN 0.679 nan 8.190 nan 0.000 0.474 237 C N 6.137 125.518 119.300 0.135 0.000 2.303 237 C HA 0.488 4.949 4.460 0.000 0.000 0.326 237 C C 0.700 175.784 174.990 0.157 0.000 1.285 237 C CA -0.599 58.559 59.018 0.234 0.000 1.675 237 C CB 0.227 28.142 27.740 0.292 0.000 2.289 237 C HN 0.869 nan 8.230 nan 0.000 0.512 238 Y N 1.064 121.435 120.300 0.118 0.000 2.467 238 Y HA 0.216 4.767 4.550 0.001 0.000 0.250 238 Y C 1.576 177.525 175.900 0.082 0.000 1.155 238 Y CA 0.095 58.251 58.100 0.094 0.000 1.249 238 Y CB 0.043 38.545 38.460 0.070 0.000 1.146 238 Y HN 0.807 nan 8.280 nan 0.000 0.524 239 T N -4.060 110.637 114.554 0.239 0.000 2.762 239 T HA 0.252 4.603 4.350 0.000 0.000 0.301 239 T C 0.583 175.368 174.700 0.142 0.000 1.299 239 T CA -0.975 61.215 62.100 0.149 0.000 1.005 239 T CB 1.818 70.757 68.868 0.120 0.000 1.377 239 T HN 0.099 nan 8.240 nan 0.000 0.504 240 K N 0.108 120.549 120.400 0.069 0.000 2.283 240 K HA -0.022 4.298 4.320 0.000 0.000 0.202 240 K C 1.212 177.884 176.600 0.120 0.000 1.048 240 K CA 1.263 57.579 56.287 0.049 0.000 0.948 240 K CB -0.091 32.400 32.500 -0.014 0.000 0.742 240 K HN 0.535 nan 8.250 nan 0.000 0.458 241 E N 1.904 122.166 120.200 0.104 0.000 2.011 241 E HA -0.072 4.278 4.350 0.000 0.000 0.191 241 E C 1.853 178.521 176.600 0.114 0.000 0.979 241 E CA 1.179 57.632 56.400 0.088 0.000 0.822 241 E CB -0.139 29.596 29.700 0.060 0.000 0.782 241 E HN 0.305 nan 8.360 nan 0.000 0.459 242 E N -0.051 120.225 120.200 0.127 0.000 2.187 242 E HA -0.248 4.103 4.350 0.000 0.000 0.199 242 E C 1.829 178.519 176.600 0.149 0.000 1.004 242 E CA 0.966 57.445 56.400 0.132 0.000 0.813 242 E CB -0.224 29.586 29.700 0.183 0.000 0.736 242 E HN 0.153 nan 8.360 nan 0.000 0.468 243 F N 1.755 121.737 119.950 0.053 0.000 2.053 243 F HA -0.207 4.320 4.527 0.001 0.000 0.292 243 F C 2.643 178.461 175.800 0.029 0.000 1.125 243 F CA 1.773 59.801 58.000 0.047 0.000 1.193 243 F CB -0.339 38.669 39.000 0.013 0.000 0.996 243 F HN -0.137 nan 8.300 nan 0.000 0.470 244 Q N 0.683 120.624 119.800 0.236 0.000 2.268 244 Q HA -0.267 4.074 4.340 0.000 0.000 0.210 244 Q C 1.880 177.873 176.000 -0.012 0.000 0.988 244 Q CA 2.066 57.926 55.803 0.095 0.000 0.883 244 Q CB -0.406 28.392 28.738 0.100 0.000 0.911 244 Q HN 0.665 nan 8.270 nan 0.000 0.430 245 Q N -1.469 118.322 119.800 -0.015 0.000 2.165 245 Q HA 0.145 4.485 4.340 0.000 0.000 0.197 245 Q C 1.929 177.858 176.000 -0.119 0.000 0.952 245 Q CA 0.890 56.663 55.803 -0.049 0.000 0.848 245 Q CB -0.062 28.662 28.738 -0.023 0.000 0.931 245 Q HN 0.485 nan 8.270 nan 0.000 0.470 246 A N 1.181 123.917 122.820 -0.139 0.000 2.121 246 A HA -0.160 4.161 4.320 0.000 0.000 0.218 246 A C 1.890 179.342 177.584 -0.220 0.000 1.154 246 A CA 1.042 52.946 52.037 -0.222 0.000 0.679 246 A CB -0.245 18.701 19.000 -0.092 0.000 0.795 246 A HN 0.142 nan 8.150 nan 0.000 0.458 247 K N -0.040 120.275 120.400 -0.142 0.000 2.097 247 K HA -0.120 4.200 4.320 0.000 0.000 0.205 247 K C 1.557 178.191 176.600 0.056 0.000 1.050 247 K CA 1.514 57.815 56.287 0.023 0.000 0.938 247 K CB -0.087 32.354 32.500 -0.098 0.000 0.718 247 K HN 0.617 nan 8.250 nan 0.000 0.442 248 E N 0.364 120.532 120.200 -0.054 0.000 2.371 248 E HA -0.111 4.239 4.350 0.000 0.000 0.194 248 E C 1.713 178.232 176.600 -0.134 0.000 1.012 248 E CA 0.078 56.449 56.400 -0.048 0.000 0.860 248 E CB 0.140 29.814 29.700 -0.044 0.000 0.811 248 E HN 0.151 nan 8.360 nan 0.000 0.502 249 L N 0.524 121.547 121.223 -0.333 0.000 2.093 249 L HA -0.037 4.303 4.340 0.000 0.000 0.208 249 L C 0.126 176.675 176.870 -0.536 0.000 1.085 249 L CA 1.457 55.976 54.840 -0.536 0.000 0.755 249 L CB -0.026 41.495 42.059 -0.898 0.000 0.904 249 L HN -0.158 nan 8.230 nan 0.000 0.435 250 F N -1.276 118.669 119.950 -0.008 0.000 2.450 250 F HA 0.552 5.079 4.527 0.000 0.000 0.332 250 F C 1.262 177.116 175.800 0.090 0.000 1.093 250 F CA -0.334 57.677 58.000 0.019 0.000 1.003 250 F CB 1.536 40.359 39.000 -0.296 0.000 1.151 250 F HN -0.221 nan 8.300 nan 0.000 0.474 251 S N -0.550 115.362 115.700 0.353 0.000 2.221 251 S HA -0.020 4.450 4.470 0.000 0.000 0.264 251 S C 0.633 175.331 174.600 0.164 0.000 0.971 251 S CA -0.338 57.981 58.200 0.199 0.000 1.397 251 S CB 0.205 63.477 63.200 0.120 0.000 1.050 251 S HN 0.571 nan 8.310 nan 0.000 0.507 252 E N 1.159 121.468 120.200 0.181 0.000 2.394 252 E HA 0.305 4.656 4.350 0.000 0.000 0.191 252 E C -0.713 175.833 176.600 -0.089 0.000 1.044 252 E CA 0.068 56.482 56.400 0.022 0.000 0.939 252 E CB -0.037 29.640 29.700 -0.037 0.000 1.089 252 E HN 0.515 nan 8.360 nan 0.000 0.456 253 Y N 0.252 120.551 120.300 -0.002 0.000 2.593 253 Y HA 0.199 4.749 4.550 0.000 0.000 0.330 253 Y C 1.547 177.380 175.900 -0.112 0.000 1.223 253 Y CA -0.601 57.472 58.100 -0.044 0.000 1.350 253 Y CB 0.888 39.299 38.460 -0.082 0.000 1.499 253 Y HN -0.196 nan 8.280 nan 0.000 0.554 254 D N -1.428 119.000 120.400 0.047 0.000 2.840 254 D HA 0.076 4.716 4.640 0.000 0.000 0.277 254 D C -0.521 175.427 176.300 -0.587 0.000 1.066 254 D CA 0.957 54.841 54.000 -0.193 0.000 0.979 254 D CB 0.254 41.085 40.800 0.052 0.000 1.157 254 D HN 0.474 nan 8.370 nan 0.000 0.466 255 H N -0.322 118.646 119.070 -0.170 0.000 2.840 255 H HA 0.500 5.056 4.556 0.000 0.000 0.340 255 H C -0.894 174.032 175.328 -0.671 0.000 1.004 255 H CA -0.568 55.219 56.048 -0.435 0.000 1.288 255 H CB 2.125 31.604 29.762 -0.471 0.000 1.607 255 H HN -0.266 nan 8.280 nan 0.000 0.522 256 V N 4.235 123.692 119.914 -0.762 0.000 2.398 256 V HA 0.300 4.421 4.120 0.000 0.000 0.286 256 V C -0.470 175.143 176.094 -0.800 0.000 1.026 256 V CA -0.609 61.201 62.300 -0.816 0.000 0.868 256 V CB 0.380 31.639 31.823 -0.940 0.000 0.982 256 V HN 0.546 nan 8.190 nan 0.000 0.443 257 F N 3.601 123.224 119.950 -0.544 0.000 2.404 257 F HA 0.626 5.154 4.527 0.000 0.000 0.339 257 F C 0.289 175.886 175.800 -0.337 0.000 1.105 257 F CA -0.513 57.176 58.000 -0.519 0.000 1.087 257 F CB 1.617 40.087 39.000 -0.884 0.000 1.143 257 F HN 0.168 nan 8.300 nan 0.000 0.491 258 V N 1.561 121.496 119.914 0.035 0.000 2.881 258 V HA 0.498 4.618 4.120 0.000 0.000 0.316 258 V C -1.044 175.118 176.094 0.113 0.000 1.070 258 V CA -0.676 61.707 62.300 0.138 0.000 0.976 258 V CB 2.178 34.173 31.823 0.286 0.000 1.038 258 V HN 0.691 nan 8.190 nan 0.000 0.446 259 D N 0.637 121.126 120.400 0.148 0.000 2.879 259 D HA 0.666 5.306 4.640 0.000 0.000 0.236 259 D C -0.412 175.979 176.300 0.151 0.000 1.171 259 D CA -0.107 53.962 54.000 0.116 0.000 0.868 259 D CB 2.301 43.156 40.800 0.093 0.000 1.598 259 D HN 0.828 nan 8.370 nan 0.000 0.497 260 T N -0.295 114.358 114.554 0.165 0.000 2.883 260 T HA 0.864 5.215 4.350 0.000 0.000 0.284 260 T C -0.116 174.689 174.700 0.175 0.000 1.041 260 T CA -0.814 61.398 62.100 0.187 0.000 1.007 260 T CB 1.212 70.244 68.868 0.274 0.000 1.220 260 T HN 0.413 nan 8.240 nan 0.000 0.552 261 A N -0.175 122.752 122.820 0.178 0.000 2.286 261 A HA 0.732 5.053 4.320 0.000 0.000 0.286 261 A C 0.752 178.467 177.584 0.218 0.000 1.097 261 A CA -0.404 51.729 52.037 0.160 0.000 0.821 261 A CB -0.135 18.943 19.000 0.130 0.000 1.076 261 A HN 1.316 nan 8.150 nan 0.000 0.490 262 G N 1.521 110.427 108.800 0.177 0.000 2.365 262 G HA2 0.499 4.460 3.960 0.000 0.000 0.293 262 G HA3 0.499 4.460 3.960 0.000 0.000 0.293 262 G C -0.007 174.926 174.900 0.055 0.000 1.128 262 G CA -0.411 44.817 45.100 0.214 0.000 0.971 262 G HN 0.544 nan 8.290 nan 0.000 0.422 263 R N 1.704 122.236 120.500 0.054 0.000 2.873 263 R HA 0.324 4.664 4.340 0.000 0.000 0.264 263 R C -0.313 175.793 176.300 -0.322 0.000 1.026 263 R CA -1.226 54.489 56.100 -0.642 0.000 1.002 263 R CB 1.072 30.482 30.300 -1.483 0.000 1.174 263 R HN 0.509 nan 8.270 nan 0.000 0.488 264 N N 1.996 120.423 118.700 -0.456 0.000 3.124 264 N HA 0.027 4.767 4.740 0.000 0.000 0.284 264 N C 0.058 175.625 175.510 0.094 0.000 1.209 264 N CA -0.031 53.000 53.050 -0.032 0.000 1.149 264 N CB -0.193 38.304 38.487 0.016 0.000 1.434 264 N HN 0.351 nan 8.380 nan 0.000 0.529 265 F N 0.563 120.601 119.950 0.146 0.000 2.605 265 F HA -0.095 4.432 4.527 0.000 0.000 0.296 265 F C 2.169 178.062 175.800 0.155 0.000 1.146 265 F CA 0.628 58.731 58.000 0.173 0.000 1.478 265 F CB -0.025 39.149 39.000 0.290 0.000 1.107 265 F HN 0.307 nan 8.300 nan 0.000 0.600 266 K N 0.236 120.809 120.400 0.287 0.000 2.525 266 K HA -0.100 4.220 4.320 0.000 0.000 0.192 266 K C -0.016 176.653 176.600 0.115 0.000 1.029 266 K CA 0.439 56.851 56.287 0.208 0.000 1.029 266 K CB 0.050 32.672 32.500 0.204 0.000 0.814 266 K HN 0.045 nan 8.250 nan 0.000 0.503 267 D N 0.803 121.271 120.400 0.114 0.000 2.462 267 D HA 0.128 4.768 4.640 0.000 0.000 0.245 267 D C -1.988 174.265 176.300 -0.079 0.000 1.122 267 D CA -2.349 51.653 54.000 0.003 0.000 0.864 267 D CB 1.937 42.735 40.800 -0.003 0.000 1.098 267 D HN -0.054 nan 8.370 nan 0.000 0.541 268 P HA -0.164 nan 4.420 nan 0.000 0.234 268 P C 1.054 178.214 177.300 -0.233 0.000 1.162 268 P CA 0.557 63.570 63.100 -0.144 0.000 0.759 268 P CB 0.296 31.923 31.700 -0.122 0.000 0.813 269 Q N -1.152 118.422 119.800 -0.376 0.000 2.541 269 Q HA -0.138 4.202 4.340 0.000 0.000 0.215 269 Q C 0.420 175.985 176.000 -0.725 0.000 0.977 269 Q CA 0.985 56.444 55.803 -0.574 0.000 0.934 269 Q CB -0.132 28.142 28.738 -0.774 0.000 0.988 269 Q HN 0.336 nan 8.270 nan 0.000 0.521 270 Y N -2.929 117.217 120.300 -0.257 0.000 2.437 270 Y HA 0.141 4.691 4.550 0.000 0.000 0.266 270 Y C 1.082 176.780 175.900 -0.336 0.000 1.077 270 Y CA -0.452 57.429 58.100 -0.365 0.000 1.235 270 Y CB 0.538 38.630 38.460 -0.613 0.000 1.303 270 Y HN 0.028 nan 8.280 nan 0.000 0.536 271 I N 0.303 120.789 120.570 -0.139 0.000 2.761 271 I HA -0.114 4.056 4.170 0.000 0.000 0.261 271 I C 1.430 177.466 176.117 -0.136 0.000 1.198 271 I CA 1.208 62.415 61.300 -0.155 0.000 1.482 271 I CB -0.146 37.727 38.000 -0.212 0.000 1.100 271 I HN 0.115 nan 8.210 nan 0.000 0.445 272 D N -0.211 120.115 120.400 -0.122 0.000 2.346 272 D HA -0.087 4.554 4.640 0.000 0.000 0.206 272 D C 1.963 178.220 176.300 -0.072 0.000 1.001 272 D CA 0.382 54.325 54.000 -0.095 0.000 0.871 272 D CB 0.315 41.053 40.800 -0.104 0.000 0.943 272 D HN 0.466 nan 8.370 nan 0.000 0.518 273 E N 0.965 121.122 120.200 -0.071 0.000 2.046 273 E HA -0.102 4.248 4.350 0.000 0.000 0.190 273 E C 2.177 178.757 176.600 -0.033 0.000 0.982 273 E CA 0.386 56.760 56.400 -0.042 0.000 0.800 273 E CB -0.005 29.687 29.700 -0.012 0.000 0.756 273 E HN 0.150 nan 8.360 nan 0.000 0.449 274 L N 0.672 121.888 121.223 -0.012 0.000 2.217 274 L HA -0.050 4.290 4.340 0.000 0.000 0.211 274 L C 2.359 179.239 176.870 0.017 0.000 1.107 274 L CA 1.131 55.979 54.840 0.013 0.000 0.783 274 L CB -0.035 42.087 42.059 0.105 0.000 0.919 274 L HN 0.026 nan 8.230 nan 0.000 0.442 275 K N -0.730 119.687 120.400 0.029 0.000 2.426 275 K HA -0.011 4.310 4.320 0.000 0.000 0.193 275 K C 0.525 177.147 176.600 0.037 0.000 1.028 275 K CA 0.327 56.696 56.287 0.137 0.000 1.047 275 K CB 0.438 32.965 32.500 0.045 0.000 0.821 275 K HN 0.174 nan 8.250 nan 0.000 0.513 276 E N 0.107 120.286 120.200 -0.036 0.000 2.609 276 E HA 0.101 4.451 4.350 0.000 0.000 0.208 276 E C -0.149 176.393 176.600 -0.096 0.000 1.013 276 E CA 0.064 56.431 56.400 -0.056 0.000 1.093 276 E CB 1.371 31.044 29.700 -0.044 0.000 1.129 276 E HN 0.165 nan 8.360 nan 0.000 0.450 277 T N -0.698 113.748 114.554 -0.180 0.000 3.431 277 T HA 0.236 4.586 4.350 0.000 0.000 0.207 277 T C 0.540 174.939 174.700 -0.502 0.000 0.979 277 T CA -0.231 61.708 62.100 -0.268 0.000 1.141 277 T CB 0.322 69.028 68.868 -0.271 0.000 1.278 277 T HN -0.062 nan 8.240 nan 0.000 0.334 278 I N 4.176 124.269 120.570 -0.794 0.000 2.634 278 I HA 0.168 4.338 4.170 0.000 0.000 0.284 278 I C -1.238 174.354 176.117 -0.874 0.000 1.124 278 I CA -1.763 58.862 61.300 -1.125 0.000 1.417 278 I CB 0.504 37.750 38.000 -1.257 0.000 1.396 278 I HN 0.190 nan 8.210 nan 0.000 0.571 279 P HA 0.009 nan 4.420 nan 0.000 0.222 279 P C -0.093 177.126 177.300 -0.135 0.000 1.157 279 P CA 0.518 63.457 63.100 -0.267 0.000 0.816 279 P CB 0.249 31.885 31.700 -0.107 0.000 0.813 280 F N 0.773 120.712 119.950 -0.018 0.000 2.659 280 F HA -0.149 4.378 4.527 0.001 0.000 0.368 280 F C 0.671 176.469 175.800 -0.003 0.000 1.083 280 F CA -0.210 57.792 58.000 0.003 0.000 1.195 280 F CB -2.574 36.425 39.000 -0.003 0.000 1.616 280 F HN 0.127 nan 8.300 nan 0.000 0.801 281 E N -0.349 119.914 120.200 0.104 0.000 2.254 281 E HA 0.512 4.862 4.350 0.000 0.000 0.261 281 E C 1.124 177.770 176.600 0.076 0.000 1.051 281 E CA 0.019 56.457 56.400 0.063 0.000 0.902 281 E CB 1.144 30.843 29.700 -0.001 0.000 1.168 281 E HN 0.193 nan 8.360 nan 0.000 0.423 282 S N 0.568 116.303 115.700 0.060 0.000 2.493 282 S HA -0.182 4.288 4.470 0.000 0.000 0.243 282 S C 1.426 176.071 174.600 0.076 0.000 0.991 282 S CA 1.264 59.502 58.200 0.062 0.000 0.957 282 S CB -0.664 62.564 63.200 0.047 0.000 0.756 282 S HN 0.556 nan 8.310 nan 0.000 0.521 283 S N -0.313 115.434 115.700 0.078 0.000 2.577 283 S HA 0.431 4.901 4.470 0.000 0.000 0.219 283 S C 0.407 175.103 174.600 0.160 0.000 0.962 283 S CA -0.668 57.599 58.200 0.111 0.000 0.921 283 S CB -0.438 62.832 63.200 0.116 0.000 0.789 283 S HN 0.549 nan 8.310 nan 0.000 0.497 284 I N 0.905 121.558 120.570 0.139 0.000 3.514 284 I HA 0.444 4.614 4.170 0.000 0.000 0.300 284 I C -0.391 175.840 176.117 0.190 0.000 1.194 284 I CA -0.936 60.475 61.300 0.186 0.000 0.968 284 I CB 1.842 39.951 38.000 0.182 0.000 1.418 284 I HN 0.266 nan 8.210 nan 0.000 0.614 285 Q N 2.312 122.249 119.800 0.228 0.000 2.997 285 Q HA 0.136 4.476 4.340 0.000 0.000 0.205 285 Q C -1.683 174.507 176.000 0.316 0.000 0.797 285 Q CA -0.316 55.622 55.803 0.225 0.000 1.218 285 Q CB 0.833 29.718 28.738 0.246 0.000 1.630 285 Q HN 0.680 nan 8.270 nan 0.000 0.582 286 S N 2.256 118.103 115.700 0.244 0.000 2.578 286 S HA 0.805 5.275 4.470 0.000 0.000 0.283 286 S C -0.682 173.937 174.600 0.031 0.000 1.195 286 S CA -0.386 57.948 58.200 0.223 0.000 1.050 286 S CB 0.734 64.147 63.200 0.355 0.000 1.012 286 S HN 0.332 nan 8.310 nan 0.000 0.511 287 F N 2.056 121.744 119.950 -0.435 0.000 2.427 287 F HA 0.463 4.990 4.527 0.001 0.000 0.348 287 F C -0.174 175.195 175.800 -0.719 0.000 1.125 287 F CA -1.374 56.355 58.000 -0.453 0.000 0.989 287 F CB 1.516 40.357 39.000 -0.264 0.000 1.165 287 F HN 0.567 nan 8.300 nan 0.000 0.442 288 L N 5.128 126.037 121.223 -0.523 0.000 2.360 288 L HA 0.489 4.829 4.340 0.000 0.000 0.276 288 L C -0.701 175.951 176.870 -0.364 0.000 1.121 288 L CA -0.005 54.533 54.840 -0.504 0.000 0.845 288 L CB 0.495 42.294 42.059 -0.432 0.000 1.143 288 L HN 0.343 nan 8.230 nan 0.000 0.452 289 V N 7.095 126.813 119.914 -0.326 0.000 2.370 289 V HA 0.464 4.584 4.120 0.000 0.000 0.279 289 V C 0.117 176.092 176.094 -0.198 0.000 1.029 289 V CA -0.514 61.650 62.300 -0.227 0.000 0.870 289 V CB 1.070 32.799 31.823 -0.157 0.000 0.984 289 V HN 0.619 nan 8.190 nan 0.000 0.451 290 L N 3.094 124.209 121.223 -0.181 0.000 2.388 290 L HA 0.592 4.932 4.340 0.000 0.000 0.264 290 L C 0.120 177.033 176.870 0.071 0.000 0.998 290 L CA -0.495 54.306 54.840 -0.065 0.000 0.817 290 L CB 2.290 44.310 42.059 -0.065 0.000 1.338 290 L HN 0.602 nan 8.230 nan 0.000 0.414 291 S N 0.441 116.192 115.700 0.086 0.000 2.584 291 S HA 0.468 4.938 4.470 0.000 0.000 0.273 291 S C 0.827 175.513 174.600 0.143 0.000 1.311 291 S CA 0.154 58.415 58.200 0.103 0.000 1.034 291 S CB 1.591 64.832 63.200 0.069 0.000 0.939 291 S HN 0.719 nan 8.310 nan 0.000 0.513 292 A N 3.133 126.028 122.820 0.124 0.000 2.251 292 A HA 0.165 4.485 4.320 0.000 0.000 0.209 292 A C 1.649 179.268 177.584 0.058 0.000 1.187 292 A CA 0.663 52.753 52.037 0.089 0.000 0.823 292 A CB -0.516 18.531 19.000 0.078 0.000 0.846 292 A HN 0.809 nan 8.150 nan 0.000 0.486 293 T N 0.455 115.045 114.554 0.059 0.000 3.081 293 T HA 0.362 4.713 4.350 0.000 0.000 0.255 293 T C 1.039 175.766 174.700 0.046 0.000 1.113 293 T CA 0.541 62.668 62.100 0.046 0.000 1.082 293 T CB -0.172 68.721 68.868 0.042 0.000 0.939 293 T HN 0.515 nan 8.240 nan 0.000 0.506 294 A N 2.021 124.873 122.820 0.054 0.000 2.462 294 A HA 0.313 4.634 4.320 0.000 0.000 0.243 294 A C 0.259 177.873 177.584 0.050 0.000 1.076 294 A CA -0.306 51.760 52.037 0.049 0.000 0.773 294 A CB 0.171 19.203 19.000 0.052 0.000 1.010 294 A HN 0.320 nan 8.150 nan 0.000 0.493 295 K N 1.855 122.279 120.400 0.039 0.000 2.383 295 K HA 0.044 4.365 4.320 0.000 0.000 0.286 295 K C 0.543 177.177 176.600 0.057 0.000 1.051 295 K CA 0.022 56.341 56.287 0.052 0.000 0.974 295 K CB 0.384 32.902 32.500 0.030 0.000 0.968 295 K HN 0.780 nan 8.250 nan 0.000 0.475 296 Y N 3.058 123.355 120.300 -0.005 0.000 2.096 296 Y HA -0.367 4.184 4.550 0.001 0.000 0.278 296 Y C 1.885 177.773 175.900 -0.021 0.000 1.192 296 Y CA 2.073 60.171 58.100 -0.003 0.000 1.143 296 Y CB 0.063 38.528 38.460 0.009 0.000 0.963 296 Y HN 0.662 nan 8.280 nan 0.000 0.505 297 E N 0.273 120.460 120.200 -0.022 0.000 2.401 297 E HA -0.140 4.210 4.350 0.000 0.000 0.199 297 E C 1.307 177.712 176.600 -0.326 0.000 1.023 297 E CA 1.332 57.629 56.400 -0.171 0.000 0.859 297 E CB -0.311 29.386 29.700 -0.006 0.000 0.780 297 E HN 0.602 nan 8.360 nan 0.000 0.523 298 D N -1.320 118.944 120.400 -0.226 0.000 2.269 298 D HA 0.047 4.687 4.640 0.000 0.000 0.220 298 D C 1.733 177.941 176.300 -0.153 0.000 0.962 298 D CA 0.668 54.554 54.000 -0.191 0.000 0.884 298 D CB -0.083 40.675 40.800 -0.069 0.000 1.023 298 D HN 0.208 nan 8.370 nan 0.000 0.484 299 M N 0.488 120.002 119.600 -0.142 0.000 2.202 299 M HA -0.154 4.326 4.480 0.000 0.000 0.262 299 M C 2.057 178.273 176.300 -0.140 0.000 1.063 299 M CA 1.104 56.344 55.300 -0.101 0.000 1.097 299 M CB -0.148 32.405 32.600 -0.080 0.000 1.382 299 M HN -0.067 nan 8.290 nan 0.000 0.413 300 K N 0.105 120.309 120.400 -0.328 0.000 2.015 300 K HA -0.249 4.071 4.320 0.000 0.000 0.220 300 K C 1.722 178.334 176.600 0.019 0.000 1.055 300 K CA 2.153 58.270 56.287 -0.283 0.000 0.951 300 K CB -0.330 31.926 32.500 -0.406 0.000 0.725 300 K HN 0.519 nan 8.250 nan 0.000 0.449 301 H N -0.170 118.869 119.070 -0.052 0.000 2.267 301 H HA -0.141 4.415 4.556 0.000 0.000 0.297 301 H C 1.803 177.180 175.328 0.081 0.000 1.080 301 H CA 1.248 57.308 56.048 0.019 0.000 1.278 301 H CB -0.367 29.415 29.762 0.033 0.000 1.365 301 H HN 0.331 nan 8.280 nan 0.000 0.489 302 I N -0.088 120.630 120.570 0.246 0.000 3.443 302 I HA -0.023 4.148 4.170 0.000 0.000 0.312 302 I C 0.297 176.562 176.117 0.246 0.000 1.155 302 I CA 0.595 62.069 61.300 0.289 0.000 1.210 302 I CB -0.101 38.046 38.000 0.245 0.000 0.999 302 I HN -0.020 nan 8.210 nan 0.000 0.537 303 V N -0.382 119.658 119.914 0.210 0.000 3.359 303 V HA 0.194 4.314 4.120 0.000 0.000 0.270 303 V C 1.628 177.825 176.094 0.171 0.000 1.583 303 V CA 0.042 62.442 62.300 0.167 0.000 1.019 303 V CB 0.244 32.125 31.823 0.097 0.000 0.831 303 V HN 0.244 nan 8.190 nan 0.000 0.426 304 K N 0.516 121.007 120.400 0.151 0.000 2.387 304 K HA 0.235 4.555 4.320 0.000 0.000 0.198 304 K C 1.827 178.470 176.600 0.073 0.000 1.022 304 K CA 0.222 56.563 56.287 0.091 0.000 1.128 304 K CB 0.176 32.713 32.500 0.061 0.000 0.853 304 K HN 0.177 nan 8.250 nan 0.000 0.523 305 R N -1.154 119.424 120.500 0.131 0.000 2.191 305 R HA 0.195 4.535 4.340 0.000 0.000 0.196 305 R C 0.888 177.145 176.300 -0.071 0.000 0.991 305 R CA 0.508 56.621 56.100 0.021 0.000 1.075 305 R CB -0.411 29.913 30.300 0.041 0.000 1.040 305 R HN 0.076 nan 8.270 nan 0.000 0.526 306 F N 2.505 122.428 119.950 -0.044 0.000 2.725 306 F HA 0.067 4.595 4.527 0.000 0.000 0.303 306 F C 1.454 177.182 175.800 -0.120 0.000 1.167 306 F CA 0.242 58.172 58.000 -0.117 0.000 1.403 306 F CB -0.228 38.706 39.000 -0.110 0.000 1.077 306 F HN -0.042 nan 8.300 nan 0.000 0.537 307 S N -2.733 112.995 115.700 0.048 0.000 2.650 307 S HA 0.004 4.474 4.470 0.000 0.000 0.219 307 S C 1.664 176.230 174.600 -0.057 0.000 0.960 307 S CA 0.504 58.703 58.200 -0.001 0.000 0.925 307 S CB -0.216 62.990 63.200 0.009 0.000 0.775 307 S HN 0.190 nan 8.310 nan 0.000 0.525 308 S N 1.026 116.665 115.700 -0.102 0.000 2.438 308 S HA 0.198 4.668 4.470 0.000 0.000 0.220 308 S C 0.726 175.207 174.600 -0.198 0.000 1.045 308 S CA 0.250 58.367 58.200 -0.138 0.000 0.940 308 S CB -0.224 62.882 63.200 -0.157 0.000 0.863 308 S HN 0.530 nan 8.310 nan 0.000 0.539 309 V N 6.259 125.995 119.914 -0.298 0.000 2.427 309 V HA 0.321 4.441 4.120 0.000 0.000 0.268 309 V C -2.561 173.334 176.094 -0.331 0.000 1.046 309 V CA -2.343 59.658 62.300 -0.499 0.000 0.970 309 V CB 0.574 31.878 31.823 -0.866 0.000 1.001 309 V HN 0.170 nan 8.190 nan 0.000 0.476 310 P HA 0.043 nan 4.420 nan 0.000 0.258 310 P C -0.303 176.914 177.300 -0.138 0.000 1.214 310 P CA 0.308 63.305 63.100 -0.173 0.000 0.872 310 P CB 0.329 31.950 31.700 -0.133 0.000 0.890 311 V N 4.440 124.268 119.914 -0.144 0.000 2.546 311 V HA 0.076 4.196 4.120 0.000 0.000 0.284 311 V C 1.562 177.477 176.094 -0.298 0.000 1.050 311 V CA -0.227 61.963 62.300 -0.184 0.000 0.981 311 V CB 0.832 32.499 31.823 -0.259 0.000 0.990 311 V HN 0.316 nan 8.190 nan 0.000 0.474 312 N N 1.880 120.365 118.700 -0.358 0.000 2.132 312 N HA -0.009 4.732 4.740 0.000 0.000 0.187 312 N C 0.626 175.792 175.510 -0.573 0.000 1.038 312 N CA 0.924 53.727 53.050 -0.411 0.000 0.846 312 N CB 0.048 38.286 38.487 -0.416 0.000 1.012 312 N HN 0.695 nan 8.380 nan 0.000 0.429 313 Q N -1.318 117.965 119.800 -0.862 0.000 3.022 313 Q HA 0.370 4.710 4.340 0.000 0.000 0.313 313 Q C -1.161 174.355 176.000 -0.807 0.000 1.018 313 Q CA -0.607 54.705 55.803 -0.819 0.000 0.799 313 Q CB 0.554 28.779 28.738 -0.856 0.000 1.498 313 Q HN 0.139 nan 8.270 nan 0.000 0.494 314 Y N -0.154 119.800 120.300 -0.578 0.000 2.487 314 Y HA 0.467 5.017 4.550 0.000 0.000 0.337 314 Y C -0.037 175.577 175.900 -0.476 0.000 1.076 314 Y CA -0.903 56.813 58.100 -0.640 0.000 1.115 314 Y CB 1.412 39.349 38.460 -0.872 0.000 1.235 314 Y HN 0.322 nan 8.280 nan 0.000 0.468 315 I N 4.219 124.607 120.570 -0.303 0.000 2.537 315 I HA 0.161 4.332 4.170 0.000 0.000 0.276 315 I C -1.345 174.627 176.117 -0.242 0.000 1.063 315 I CA -0.695 60.531 61.300 -0.124 0.000 1.144 315 I CB -0.003 37.984 38.000 -0.021 0.000 1.252 315 I HN 0.391 nan 8.210 nan 0.000 0.480 316 F N 3.958 123.908 119.950 -0.001 0.000 2.411 316 F HA 0.412 4.940 4.527 0.001 0.000 0.350 316 F C 1.251 177.061 175.800 0.017 0.000 1.114 316 F CA -0.311 57.673 58.000 -0.026 0.000 1.135 316 F CB 1.453 40.411 39.000 -0.069 0.000 1.120 316 F HN 0.369 nan 8.300 nan 0.000 0.495 317 T N -0.965 113.702 114.554 0.188 0.000 2.940 317 T HA 0.475 4.826 4.350 0.000 0.000 0.288 317 T C -0.216 174.552 174.700 0.112 0.000 1.045 317 T CA -1.070 61.102 62.100 0.120 0.000 1.018 317 T CB 1.572 70.477 68.868 0.061 0.000 1.151 317 T HN 0.621 nan 8.240 nan 0.000 0.529 318 K N 0.341 120.791 120.400 0.082 0.000 3.117 318 K HA -0.148 4.173 4.320 0.000 0.000 0.269 318 K C 1.114 177.757 176.600 0.072 0.000 1.098 318 K CA 0.812 57.139 56.287 0.068 0.000 0.785 318 K CB -1.912 30.624 32.500 0.059 0.000 1.242 318 K HN 0.770 nan 8.250 nan 0.000 0.491 319 I N -1.658 118.963 120.570 0.086 0.000 3.176 319 I HA -0.125 4.046 4.170 0.000 0.000 0.275 319 I C 1.531 177.681 176.117 0.055 0.000 1.298 319 I CA 1.331 62.678 61.300 0.079 0.000 1.445 319 I CB -0.204 37.859 38.000 0.106 0.000 1.075 319 I HN 0.175 nan 8.210 nan 0.000 0.482 320 D N 0.768 121.198 120.400 0.050 0.000 2.339 320 D HA -0.057 4.583 4.640 0.000 0.000 0.217 320 D C 1.302 177.620 176.300 0.029 0.000 1.050 320 D CA 0.232 54.254 54.000 0.037 0.000 0.856 320 D CB 0.179 41.000 40.800 0.036 0.000 0.922 320 D HN 0.598 nan 8.370 nan 0.000 0.518 321 E N 0.411 120.630 120.200 0.032 0.000 2.152 321 E HA -0.003 4.348 4.350 0.000 0.000 0.195 321 E C 0.944 177.557 176.600 0.022 0.000 0.934 321 E CA 0.091 56.507 56.400 0.027 0.000 0.869 321 E CB 0.133 29.851 29.700 0.030 0.000 0.842 321 E HN 0.055 nan 8.360 nan 0.000 0.472 322 T N 0.001 114.571 114.554 0.026 0.000 2.716 322 T HA -0.059 4.291 4.350 0.000 0.000 0.335 322 T C 1.153 175.858 174.700 0.008 0.000 1.081 322 T CA 0.576 62.687 62.100 0.019 0.000 1.073 322 T CB 0.892 69.774 68.868 0.023 0.000 0.993 322 T HN -0.023 nan 8.240 nan 0.000 0.547 323 T N 1.743 116.298 114.554 0.001 0.000 3.031 323 T HA 0.212 4.562 4.350 0.000 0.000 0.254 323 T C 0.478 175.164 174.700 -0.023 0.000 1.060 323 T CA 0.671 62.765 62.100 -0.009 0.000 1.135 323 T CB -0.025 68.837 68.868 -0.010 0.000 0.896 323 T HN 0.805 nan 8.240 nan 0.000 0.472 324 S N -0.094 115.591 115.700 -0.025 0.000 2.550 324 S HA 0.529 4.999 4.470 0.000 0.000 0.270 324 S C -0.757 173.819 174.600 -0.040 0.000 1.145 324 S CA -0.820 57.352 58.200 -0.048 0.000 0.852 324 S CB 1.173 64.336 63.200 -0.060 0.000 1.119 324 S HN -0.051 nan 8.310 nan 0.000 0.465 325 L N 2.513 123.695 121.223 -0.068 0.000 2.688 325 L HA 0.394 4.734 4.340 0.000 0.000 0.234 325 L C 2.064 178.939 176.870 0.008 0.000 1.192 325 L CA 0.686 55.507 54.840 -0.031 0.000 0.984 325 L CB -0.721 41.296 42.059 -0.070 0.000 1.232 325 L HN 1.045 nan 8.230 nan 0.000 0.465 326 G N -0.108 108.674 108.800 -0.030 0.000 2.459 326 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 326 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 326 G C 1.770 176.717 174.900 0.079 0.000 1.183 326 G CA 1.134 46.224 45.100 -0.017 0.000 0.776 326 G HN 0.510 nan 8.290 nan 0.000 0.552 327 S N 0.196 115.932 115.700 0.060 0.000 2.400 327 S HA -0.119 4.351 4.470 0.000 0.000 0.232 327 S C 2.286 176.957 174.600 0.118 0.000 1.025 327 S CA 1.579 59.852 58.200 0.121 0.000 0.993 327 S CB -0.496 62.780 63.200 0.128 0.000 0.808 327 S HN 0.124 nan 8.310 nan 0.000 0.478 328 V N 1.212 121.132 119.914 0.011 0.000 2.261 328 V HA -0.091 4.030 4.120 0.000 0.000 0.246 328 V C 2.123 178.179 176.094 -0.065 0.000 1.047 328 V CA 2.078 64.225 62.300 -0.255 0.000 1.015 328 V CB -1.107 30.486 31.823 -0.384 0.000 0.642 328 V HN 0.578 nan 8.190 nan 0.000 0.446 329 F N 1.883 121.903 119.950 0.117 0.000 2.091 329 F HA -0.246 4.282 4.527 0.000 0.000 0.299 329 F C 2.400 178.246 175.800 0.078 0.000 1.103 329 F CA 2.154 60.282 58.000 0.214 0.000 1.228 329 F CB -0.549 38.566 39.000 0.192 0.000 0.984 329 F HN 0.178 nan 8.300 nan 0.000 0.477 330 N N 0.957 119.849 118.700 0.320 0.000 2.061 330 N HA -0.222 4.518 4.740 0.000 0.000 0.193 330 N C 2.076 177.691 175.510 0.175 0.000 1.030 330 N CA 1.769 54.894 53.050 0.124 0.000 0.856 330 N CB -0.468 37.843 38.487 -0.293 0.000 1.023 330 N HN 0.298 nan 8.380 nan 0.000 0.424 331 I N 1.685 122.405 120.570 0.250 0.000 2.127 331 I HA -0.227 3.943 4.170 0.000 0.000 0.241 331 I C 2.385 178.493 176.117 -0.016 0.000 1.075 331 I CA 0.879 62.269 61.300 0.150 0.000 1.334 331 I CB -1.009 37.007 38.000 0.028 0.000 1.040 331 I HN 0.111 nan 8.210 nan 0.000 0.405 332 L N 0.598 121.728 121.223 -0.154 0.000 1.990 332 L HA -0.255 4.086 4.340 0.000 0.000 0.213 332 L C 2.831 179.638 176.870 -0.106 0.000 1.072 332 L CA 1.678 56.417 54.840 -0.169 0.000 0.755 332 L CB -0.867 41.035 42.059 -0.261 0.000 0.889 332 L HN 0.231 nan 8.230 nan 0.000 0.432 333 A N 0.601 123.277 122.820 -0.240 0.000 1.940 333 A HA -0.241 4.080 4.320 0.000 0.000 0.221 333 A C 1.654 179.205 177.584 -0.054 0.000 1.190 333 A CA 2.140 54.039 52.037 -0.229 0.000 0.647 333 A CB -0.703 18.079 19.000 -0.363 0.000 0.821 333 A HN 0.692 nan 8.150 nan 0.000 0.457 334 E N -0.486 119.720 120.200 0.010 0.000 2.434 334 E HA 0.467 4.818 4.350 0.000 0.000 0.243 334 E C -0.689 175.953 176.600 0.069 0.000 1.250 334 E CA -0.182 56.252 56.400 0.056 0.000 1.568 334 E CB 0.046 29.808 29.700 0.104 0.000 1.435 334 E HN 0.182 nan 8.360 nan 0.000 0.432 335 S N 0.237 115.975 115.700 0.064 0.000 2.536 335 S HA 0.219 4.690 4.470 0.000 0.000 0.271 335 S C 0.054 174.693 174.600 0.065 0.000 1.134 335 S CA -0.851 57.406 58.200 0.094 0.000 0.897 335 S CB 1.826 65.152 63.200 0.210 0.000 1.094 335 S HN 0.038 nan 8.310 nan 0.000 0.473 336 K N 1.288 121.704 120.400 0.027 0.000 2.217 336 K HA 0.157 4.478 4.320 0.000 0.000 0.202 336 K C 0.831 177.414 176.600 -0.028 0.000 1.051 336 K CA 0.805 57.091 56.287 -0.002 0.000 0.952 336 K CB -0.234 32.249 32.500 -0.028 0.000 0.736 336 K HN 0.709 nan 8.250 nan 0.000 0.453 337 I N -2.483 118.037 120.570 -0.084 0.000 2.498 337 I HA 0.500 4.670 4.170 0.000 0.000 0.301 337 I C 0.663 176.666 176.117 -0.189 0.000 0.984 337 I CA -1.048 60.137 61.300 -0.192 0.000 1.204 337 I CB 1.672 39.426 38.000 -0.410 0.000 1.362 337 I HN -0.055 nan 8.210 nan 0.000 0.471 338 G N 3.540 112.082 108.800 -0.429 0.000 2.582 338 G HA2 0.500 4.460 3.960 0.000 0.000 0.232 338 G HA3 0.500 4.460 3.960 0.000 0.000 0.232 338 G C -0.184 174.157 174.900 -0.931 0.000 1.458 338 G CA -0.259 44.131 45.100 -1.182 0.000 1.062 338 G HN 0.883 nan 8.290 nan 0.000 0.566 339 V N -1.330 117.785 119.914 -1.332 0.000 2.394 339 V HA 0.711 4.832 4.120 0.000 0.000 0.282 339 V C 1.111 176.971 176.094 -0.391 0.000 1.031 339 V CA 0.244 62.186 62.300 -0.597 0.000 0.881 339 V CB 0.817 32.377 31.823 -0.439 0.000 0.982 339 V HN 0.838 nan 8.190 nan 0.000 0.451 340 G N 4.120 112.752 108.800 -0.280 0.000 2.404 340 G HA2 0.198 4.158 3.960 0.000 0.000 0.213 340 G HA3 0.198 4.158 3.960 0.000 0.000 0.213 340 G C 0.018 174.653 174.900 -0.442 0.000 1.189 340 G CA 0.498 45.454 45.100 -0.241 0.000 0.796 340 G HN 0.600 nan 8.290 nan 0.000 0.532 341 F N -1.160 118.847 119.950 0.096 0.000 2.641 341 F HA 0.643 5.170 4.527 0.001 0.000 0.308 341 F C -0.262 175.579 175.800 0.068 0.000 1.105 341 F CA -0.878 57.168 58.000 0.077 0.000 0.964 341 F CB 2.058 41.084 39.000 0.044 0.000 1.294 341 F HN -0.186 nan 8.300 nan 0.000 0.442 342 M N 1.917 121.683 119.600 0.277 0.000 2.395 342 M HA 0.490 4.970 4.480 0.000 0.000 0.307 342 M C -0.619 175.785 176.300 0.173 0.000 1.091 342 M CA -0.725 54.706 55.300 0.218 0.000 0.919 342 M CB 2.686 35.419 32.600 0.221 0.000 1.662 342 M HN 0.724 nan 8.290 nan 0.000 0.440 343 T N -1.013 113.619 114.554 0.131 0.000 2.943 343 T HA 0.574 4.924 4.350 0.000 0.000 0.284 343 T C -0.086 174.664 174.700 0.083 0.000 1.015 343 T CA -0.718 61.433 62.100 0.085 0.000 1.042 343 T CB 1.142 70.039 68.868 0.049 0.000 1.055 343 T HN 0.820 nan 8.240 nan 0.000 0.500 344 N N 0.104 118.842 118.700 0.063 0.000 2.622 344 N HA 0.409 5.149 4.740 0.000 0.000 0.293 344 N C -0.037 175.498 175.510 0.040 0.000 1.788 344 N CA -0.303 52.781 53.050 0.056 0.000 0.860 344 N CB 0.775 39.299 38.487 0.061 0.000 1.388 344 N HN 1.235 nan 8.380 nan 0.000 0.496 345 G N 0.138 108.959 108.800 0.035 0.000 2.341 345 G HA2 0.089 4.049 3.960 0.000 0.000 0.293 345 G HA3 0.089 4.049 3.960 0.000 0.000 0.293 345 G C -0.760 174.155 174.900 0.024 0.000 1.298 345 G CA -0.549 44.568 45.100 0.027 0.000 0.868 345 G HN 0.055 nan 8.290 nan 0.000 0.540 346 Q N -0.580 119.234 119.800 0.023 0.000 2.317 346 Q HA 0.158 4.498 4.340 0.000 0.000 0.220 346 Q C 0.791 176.807 176.000 0.026 0.000 0.873 346 Q CA -0.161 55.657 55.803 0.025 0.000 0.936 346 Q CB 0.521 29.275 28.738 0.026 0.000 1.105 346 Q HN 0.558 nan 8.270 nan 0.000 0.520 347 N N 0.884 119.596 118.700 0.020 0.000 2.395 347 N HA 0.110 4.851 4.740 0.000 0.000 0.246 347 N C -1.113 174.407 175.510 0.018 0.000 1.246 347 N CA 0.127 53.187 53.050 0.017 0.000 0.879 347 N CB 0.765 39.259 38.487 0.011 0.000 1.098 347 N HN -0.144 nan 8.380 nan 0.000 0.444 348 V N 2.446 122.375 119.914 0.024 0.000 2.851 348 V HA 0.303 4.423 4.120 0.000 0.000 0.307 348 V C -2.032 174.074 176.094 0.021 0.000 1.129 348 V CA -0.984 61.332 62.300 0.027 0.000 0.932 348 V CB 2.073 33.947 31.823 0.086 0.000 1.024 348 V HN 0.709 nan 8.190 nan 0.000 0.426 349 P HA 0.373 nan 4.420 nan 0.000 0.211 349 P C 0.074 177.352 177.300 -0.037 0.000 1.833 349 P CA -0.107 62.971 63.100 -0.036 0.000 0.938 349 P CB 0.687 32.350 31.700 -0.062 0.000 1.808 350 E N 0.059 120.249 120.200 -0.017 0.000 2.038 350 E HA -0.007 4.343 4.350 0.000 0.000 0.190 350 E C 0.124 176.722 176.600 -0.004 0.000 0.967 350 E CA 0.341 56.735 56.400 -0.009 0.000 0.816 350 E CB -0.082 29.618 29.700 0.000 0.000 0.784 350 E HN 0.284 nan 8.360 nan 0.000 0.456 351 D N 1.545 121.946 120.400 0.002 0.000 2.357 351 D HA 0.196 4.836 4.640 0.000 0.000 0.265 351 D C -0.273 176.034 176.300 0.012 0.000 1.334 351 D CA 0.769 54.777 54.000 0.013 0.000 0.984 351 D CB 0.251 41.062 40.800 0.019 0.000 1.077 351 D HN 0.116 nan 8.370 nan 0.000 0.514 352 I N 1.254 121.842 120.570 0.029 0.000 2.714 352 I HA 0.077 4.247 4.170 0.000 0.000 0.290 352 I C -1.740 174.442 176.117 0.108 0.000 1.663 352 I CA -0.416 60.915 61.300 0.052 0.000 1.011 352 I CB 1.433 39.418 38.000 -0.025 0.000 1.462 352 I HN 0.282 nan 8.210 nan 0.000 0.476 353 Q N 3.861 123.771 119.800 0.184 0.000 2.893 353 Q HA 0.670 5.010 4.340 0.000 0.000 0.331 353 Q C -1.623 174.524 176.000 0.245 0.000 0.893 353 Q CA -0.814 55.108 55.803 0.198 0.000 0.783 353 Q CB 2.483 31.304 28.738 0.138 0.000 1.440 353 Q HN 0.502 nan 8.270 nan 0.000 0.508 354 T N 0.254 114.898 114.554 0.150 0.000 2.916 354 T HA 0.653 5.004 4.350 0.000 0.000 0.298 354 T C -1.330 173.431 174.700 0.101 0.000 1.031 354 T CA -0.214 61.922 62.100 0.060 0.000 0.993 354 T CB 1.564 70.421 68.868 -0.018 0.000 1.045 354 T HN 0.858 nan 8.240 nan 0.000 0.454 355 V N 1.803 121.804 119.914 0.145 0.000 3.130 355 V HA 0.985 5.105 4.120 0.000 0.000 0.310 355 V C -0.128 176.125 176.094 0.265 0.000 1.158 355 V CA -0.900 61.526 62.300 0.209 0.000 1.029 355 V CB 1.627 33.630 31.823 0.301 0.000 1.057 355 V HN 1.044 nan 8.190 nan 0.000 0.436 356 S N 0.666 116.453 115.700 0.144 0.000 2.681 356 S HA 0.689 5.159 4.470 0.000 0.000 0.299 356 S C -1.981 172.441 174.600 -0.296 0.000 1.113 356 S CA -1.448 56.730 58.200 -0.038 0.000 1.013 356 S CB 1.605 64.758 63.200 -0.079 0.000 1.076 356 S HN 0.591 nan 8.310 nan 0.000 0.534 357 P HA -0.153 nan 4.420 nan 0.000 0.215 357 P C 1.676 178.794 177.300 -0.302 0.000 1.163 357 P CA 0.803 63.247 63.100 -1.093 0.000 0.894 357 P CB -0.039 31.006 31.700 -1.091 0.000 0.791 358 L N -0.579 120.513 121.223 -0.218 0.000 2.079 358 L HA -0.065 4.276 4.340 0.000 0.000 0.210 358 L C 2.246 179.097 176.870 -0.032 0.000 1.081 358 L CA 2.406 57.192 54.840 -0.090 0.000 0.752 358 L CB -1.535 40.475 42.059 -0.081 0.000 0.896 358 L HN -0.045 nan 8.230 nan 0.000 0.433 359 G N -1.302 107.492 108.800 -0.010 0.000 2.408 359 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 359 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 359 G C 1.516 176.479 174.900 0.105 0.000 1.150 359 G CA 0.777 45.904 45.100 0.046 0.000 0.776 359 G HN 0.493 nan 8.290 nan 0.000 0.542 360 F N 1.263 121.235 119.950 0.036 0.000 2.259 360 F HA 0.040 4.567 4.527 0.000 0.000 0.298 360 F C 2.391 178.245 175.800 0.090 0.000 1.088 360 F CA 0.814 58.887 58.000 0.122 0.000 1.358 360 F CB 0.019 39.202 39.000 0.305 0.000 1.040 360 F HN -0.008 nan 8.300 nan 0.000 0.505 361 V N 0.707 120.589 119.914 -0.053 0.000 2.667 361 V HA -0.181 3.939 4.120 0.000 0.000 0.252 361 V C 2.322 178.311 176.094 -0.175 0.000 1.065 361 V CA 1.713 63.932 62.300 -0.133 0.000 1.083 361 V CB -0.646 31.187 31.823 0.018 0.000 0.692 361 V HN 0.244 nan 8.190 nan 0.000 0.468 362 R N -0.803 119.628 120.500 -0.114 0.000 2.189 362 R HA 0.054 4.394 4.340 0.000 0.000 0.218 362 R C 2.161 178.388 176.300 -0.120 0.000 1.074 362 R CA 1.083 57.127 56.100 -0.095 0.000 0.991 362 R CB -0.176 30.095 30.300 -0.049 0.000 0.883 362 R HN 0.446 nan 8.270 nan 0.000 0.457 363 M N -0.114 119.384 119.600 -0.170 0.000 2.394 363 M HA -0.023 4.457 4.480 0.000 0.000 0.266 363 M C 2.086 178.240 176.300 -0.243 0.000 1.098 363 M CA 0.854 56.053 55.300 -0.168 0.000 1.149 363 M CB 0.060 32.579 32.600 -0.135 0.000 1.369 363 M HN 0.193 nan 8.290 nan 0.000 0.450 364 L N 0.056 121.045 121.223 -0.390 0.000 1.990 364 L HA -0.284 4.057 4.340 0.000 0.000 0.213 364 L C 1.775 178.498 176.870 -0.245 0.000 1.072 364 L CA 1.479 56.089 54.840 -0.384 0.000 0.755 364 L CB -0.232 41.550 42.059 -0.461 0.000 0.889 364 L HN 0.397 nan 8.230 nan 0.000 0.432 365 C N 0.608 119.783 119.300 -0.207 0.000 2.514 365 C HA 0.085 4.545 4.460 0.000 0.000 0.289 365 C C 1.094 176.015 174.990 -0.115 0.000 1.458 365 C CA -0.693 58.234 59.018 -0.152 0.000 1.669 365 C CB -2.252 25.411 27.740 -0.128 0.000 1.613 365 C HN 0.500 nan 8.230 nan 0.000 0.594 366 R N 0.000 120.430 120.500 -0.116 0.000 2.786 366 R HA 0.000 4.340 4.340 0.000 0.000 0.208 366 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 366 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535