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 1qxo_1_C DATA FIRST_RESID 2 DATA SEQUENCE RYLTAGESHG PRLTAIIEGI PAGLPLTAED INEDLRRRQG GYGRGGRXKI DATA SEQUENCE ENDQVVFTSG VRHGKTTGAP ITXDVINKDH QKWLDIXSAE DIEDRLKSKR DATA SEQUENCE KITHPRPGHA DLVGGIKYRF DDLRNSLERS SARETTXRVA VGAVAKRLLA DATA SEQUENCE ELDXEIANHV VVFGGKEIDV PENLTVAEIK QRAAQSEVSI VNQEREQEIK DATA SEQUENCE DYIDQIKRDG DTIGGVVETV VGGVPVGLGS YVQWDRKLDA RLAQAVVSIN DATA SEQUENCE AFKGVEFGLG FEAGYRKGSQ VXDEILWSKE DGYTRRTNNL GGFEGGXTNG DATA SEQUENCE QPIVVRGVXK PIPTLYKPLX SVDIETHEPY KATVERSDPT ALPAAGXVXE DATA SEQUENCE AVVATVLAQE ILEKFSSDNL EELKEAVAKH RDYTKNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.432 176.300 0.219 0.000 0.893 2 R CA 0.000 56.169 56.100 0.115 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 3 Y N -1.064 119.236 120.300 -0.002 0.000 2.677 3 Y HA 0.762 5.313 4.550 0.002 0.000 0.334 3 Y C -1.895 174.004 175.900 -0.001 0.000 1.196 3 Y CA -1.419 56.681 58.100 0.001 0.000 1.059 3 Y CB 1.498 39.960 38.460 0.004 0.000 1.315 3 Y HN 0.526 nan 8.280 nan 0.000 0.455 4 L N 1.913 123.211 121.223 0.124 0.000 2.409 4 L HA 0.810 5.149 4.340 -0.002 0.000 0.262 4 L C -0.568 176.370 176.870 0.114 0.000 0.992 4 L CA -0.880 53.988 54.840 0.046 0.000 0.817 4 L CB 2.901 44.962 42.059 0.003 0.000 1.350 4 L HN 0.958 nan 8.230 nan 0.000 0.411 5 T N -0.638 113.967 114.554 0.086 0.000 2.932 5 T HA 0.955 5.304 4.350 -0.002 0.000 0.289 5 T C -0.515 174.197 174.700 0.021 0.000 1.039 5 T CA -0.612 61.528 62.100 0.067 0.000 1.024 5 T CB 2.405 71.318 68.868 0.075 0.000 1.090 5 T HN 0.840 nan 8.240 nan 0.000 0.496 6 A N -0.042 122.778 122.820 0.001 0.000 2.602 6 A HA 1.022 5.341 4.320 -0.002 0.000 0.290 6 A C 0.046 177.605 177.584 -0.041 0.000 1.114 6 A CA -0.366 51.659 52.037 -0.020 0.000 0.683 6 A CB 1.099 20.088 19.000 -0.020 0.000 1.281 6 A HN 2.446 nan 8.150 nan 0.000 0.416 7 G N -0.136 108.629 108.800 -0.058 0.000 2.465 7 G HA2 0.459 4.418 3.960 -0.002 0.000 0.681 7 G HA3 0.459 4.418 3.960 -0.002 0.000 0.681 7 G C -1.389 173.449 174.900 -0.104 0.000 1.340 7 G CA -0.537 44.512 45.100 -0.085 0.000 0.884 7 G HN 0.875 nan 8.290 nan 0.000 0.650 8 E N -0.045 120.073 120.200 -0.137 0.000 2.212 8 E HA 0.703 5.052 4.350 -0.002 0.000 0.270 8 E C 1.241 177.692 176.600 -0.249 0.000 0.956 8 E CA -0.010 56.287 56.400 -0.171 0.000 0.825 8 E CB 1.763 31.366 29.700 -0.161 0.000 1.167 8 E HN 0.511 nan 8.360 nan 0.000 0.400 9 S N 1.053 116.547 115.700 -0.344 0.000 2.365 9 S HA -0.235 4.234 4.470 -0.002 0.000 0.225 9 S C 0.636 174.771 174.600 -0.776 0.000 1.039 9 S CA 1.787 59.648 58.200 -0.564 0.000 1.033 9 S CB -0.238 62.506 63.200 -0.761 0.000 0.887 9 S HN 0.583 nan 8.310 nan 0.000 0.447 10 H N -0.003 118.820 119.070 -0.411 0.000 2.528 10 H HA 0.457 5.012 4.556 -0.002 0.000 0.282 10 H C 0.918 176.155 175.328 -0.151 0.000 1.097 10 H CA -0.040 55.682 56.048 -0.543 0.000 1.121 10 H CB 0.023 28.829 29.762 -1.593 0.000 1.590 10 H HN 0.378 nan 8.280 nan 0.000 0.553 11 G N 1.535 110.258 108.800 -0.128 0.000 2.653 11 G HA2 0.047 4.006 3.960 -0.002 0.000 0.265 11 G HA3 0.047 4.006 3.960 -0.002 0.000 0.265 11 G C -1.200 173.394 174.900 -0.509 0.000 1.237 11 G CA -1.130 43.840 45.100 -0.218 0.000 0.946 11 G HN 0.039 nan 8.290 nan 0.000 0.522 12 P HA -0.000 nan 4.420 nan 0.000 0.222 12 P C 0.614 177.762 177.300 -0.254 0.000 1.153 12 P CA 0.963 63.635 63.100 -0.713 0.000 0.798 12 P CB 0.501 31.887 31.700 -0.522 0.000 0.796 13 R N -1.202 119.176 120.500 -0.203 0.000 2.690 13 R HA 0.459 4.798 4.340 -0.002 0.000 0.269 13 R C -1.506 174.731 176.300 -0.105 0.000 1.037 13 R CA -0.734 55.295 56.100 -0.119 0.000 0.877 13 R CB 0.812 31.056 30.300 -0.094 0.000 1.255 13 R HN -0.120 nan 8.270 nan 0.000 0.467 14 L N 1.417 122.591 121.223 -0.082 0.000 2.331 14 L HA 0.658 4.997 4.340 -0.002 0.000 0.275 14 L C -0.375 176.463 176.870 -0.053 0.000 1.022 14 L CA -0.772 54.026 54.840 -0.070 0.000 0.812 14 L CB 2.202 44.222 42.059 -0.065 0.000 1.257 14 L HN 0.683 nan 8.230 nan 0.000 0.435 15 T N 0.727 115.258 114.554 -0.038 0.000 2.900 15 T HA 0.774 5.123 4.350 -0.002 0.000 0.303 15 T C -0.955 173.745 174.700 -0.001 0.000 1.142 15 T CA -0.667 61.420 62.100 -0.022 0.000 1.007 15 T CB 2.226 71.084 68.868 -0.018 0.000 1.156 15 T HN 0.716 nan 8.240 nan 0.000 0.490 16 A N 2.036 124.864 122.820 0.014 0.000 2.475 16 A HA 0.891 5.210 4.320 -0.002 0.000 0.301 16 A C -1.319 176.299 177.584 0.058 0.000 1.059 16 A CA -0.737 51.326 52.037 0.044 0.000 0.710 16 A CB 1.030 20.053 19.000 0.039 0.000 1.288 16 A HN 0.813 nan 8.150 nan 0.000 0.408 17 I N 2.215 122.833 120.570 0.079 0.000 2.436 17 I HA 0.421 4.590 4.170 -0.002 0.000 0.289 17 I C -0.906 175.279 176.117 0.113 0.000 1.010 17 I CA -0.337 61.010 61.300 0.079 0.000 1.098 17 I CB 1.768 39.802 38.000 0.056 0.000 1.266 17 I HN 0.487 nan 8.210 nan 0.000 0.434 18 I N 5.589 126.216 120.570 0.095 0.000 2.378 18 I HA 0.368 4.537 4.170 -0.002 0.000 0.291 18 I C -0.191 175.969 176.117 0.073 0.000 0.992 18 I CA -0.537 60.826 61.300 0.105 0.000 1.154 18 I CB 1.670 39.705 38.000 0.059 0.000 1.315 18 I HN 0.501 nan 8.210 nan 0.000 0.448 19 E N 4.762 125.010 120.200 0.080 0.000 2.176 19 E HA 0.487 4.836 4.350 -0.002 0.000 0.267 19 E C 0.405 177.031 176.600 0.044 0.000 0.893 19 E CA -0.301 56.127 56.400 0.047 0.000 0.761 19 E CB 1.864 31.586 29.700 0.037 0.000 1.133 19 E HN 0.850 nan 8.360 nan 0.000 0.409 20 G N 4.695 113.510 108.800 0.025 0.000 2.138 20 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.193 20 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.193 20 G C 0.233 175.144 174.900 0.018 0.000 0.998 20 G CA -0.145 44.968 45.100 0.021 0.000 0.668 20 G HN 0.435 nan 8.290 nan 0.000 0.516 21 I N 1.578 122.155 120.570 0.012 0.000 2.575 21 I HA 0.266 4.435 4.170 -0.002 0.000 0.285 21 I C -1.549 174.566 176.117 -0.004 0.000 1.085 21 I CA -2.225 59.077 61.300 0.003 0.000 1.403 21 I CB 0.472 38.467 38.000 -0.008 0.000 1.409 21 I HN -0.103 nan 8.210 nan 0.000 0.557 22 P HA 0.089 nan 4.420 nan 0.000 0.268 22 P C -0.479 176.810 177.300 -0.018 0.000 1.205 22 P CA -0.279 62.817 63.100 -0.006 0.000 0.771 22 P CB 0.445 32.143 31.700 -0.003 0.000 0.858 23 A N 2.554 125.363 122.820 -0.019 0.000 2.483 23 A HA 0.445 4.764 4.320 -0.002 0.000 0.238 23 A C 1.434 179.003 177.584 -0.025 0.000 1.070 23 A CA 0.643 52.664 52.037 -0.026 0.000 0.770 23 A CB -1.152 17.835 19.000 -0.022 0.000 1.008 23 A HN 0.885 nan 8.150 nan 0.000 0.497 24 G N -0.358 108.424 108.800 -0.031 0.000 2.141 24 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.242 24 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.242 24 G C -0.038 174.846 174.900 -0.027 0.000 0.982 24 G CA 0.270 45.355 45.100 -0.025 0.000 0.662 24 G HN 1.631 nan 8.290 nan 0.000 0.527 25 L N 2.126 123.328 121.223 -0.035 0.000 2.278 25 L HA 0.637 4.976 4.340 -0.002 0.000 0.287 25 L C -1.941 174.906 176.870 -0.039 0.000 1.072 25 L CA -2.447 52.373 54.840 -0.033 0.000 0.819 25 L CB 0.478 42.517 42.059 -0.034 0.000 1.176 25 L HN -0.101 nan 8.230 nan 0.000 0.435 26 P HA 0.192 nan 4.420 nan 0.000 0.263 26 P C -1.374 175.912 177.300 -0.023 0.000 1.195 26 P CA 0.073 63.160 63.100 -0.022 0.000 0.762 26 P CB 0.680 32.374 31.700 -0.009 0.000 0.799 27 L N 3.983 125.186 121.223 -0.034 0.000 2.588 27 L HA 0.575 4.914 4.340 -0.002 0.000 0.263 27 L C -0.735 176.140 176.870 0.008 0.000 0.935 27 L CA 0.037 54.862 54.840 -0.025 0.000 0.891 27 L CB 1.873 43.870 42.059 -0.104 0.000 1.318 27 L HN 0.483 nan 8.230 nan 0.000 0.409 28 T N 1.089 115.719 114.554 0.126 0.000 2.901 28 T HA 0.745 5.094 4.350 -0.002 0.000 0.293 28 T C 0.844 175.745 174.700 0.335 0.000 1.084 28 T CA -0.197 62.026 62.100 0.204 0.000 1.008 28 T CB 1.685 70.621 68.868 0.114 0.000 1.170 28 T HN 0.747 nan 8.240 nan 0.000 0.509 29 A N 0.257 123.268 122.820 0.318 0.000 2.019 29 A HA -0.007 4.312 4.320 -0.002 0.000 0.219 29 A C 2.101 179.704 177.584 0.032 0.000 1.164 29 A CA 1.943 54.031 52.037 0.085 0.000 0.644 29 A CB -1.034 17.965 19.000 -0.003 0.000 0.805 29 A HN 0.959 nan 8.150 nan 0.000 0.449 30 E N 0.824 121.058 120.200 0.058 0.000 2.150 30 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 30 E C 1.205 177.827 176.600 0.037 0.000 0.985 30 E CA 1.443 57.863 56.400 0.033 0.000 0.814 30 E CB -0.262 29.458 29.700 0.033 0.000 0.752 30 E HN 0.549 nan 8.360 nan 0.000 0.466 31 D N -0.061 120.378 120.400 0.064 0.000 2.182 31 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 31 D C 1.915 178.240 176.300 0.041 0.000 0.986 31 D CA 1.136 55.169 54.000 0.055 0.000 0.847 31 D CB -0.027 40.818 40.800 0.074 0.000 0.942 31 D HN 0.374 nan 8.370 nan 0.000 0.467 32 I N 0.683 121.276 120.570 0.037 0.000 2.339 32 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 32 I C 1.876 177.978 176.117 -0.025 0.000 1.096 32 I CA 0.581 61.879 61.300 -0.005 0.000 1.408 32 I CB -0.283 37.681 38.000 -0.059 0.000 1.092 32 I HN -0.088 nan 8.210 nan 0.000 0.423 33 N N 0.668 119.350 118.700 -0.031 0.000 2.205 33 N HA -0.258 4.481 4.740 -0.002 0.000 0.186 33 N C 1.833 177.336 175.510 -0.011 0.000 1.015 33 N CA 1.056 54.089 53.050 -0.029 0.000 0.862 33 N CB -0.090 38.380 38.487 -0.027 0.000 0.986 33 N HN 0.426 nan 8.380 nan 0.000 0.429 34 E N 1.245 121.444 120.200 -0.001 0.000 2.077 34 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 34 E C 0.809 177.412 176.600 0.005 0.000 0.989 34 E CA 1.290 57.694 56.400 0.006 0.000 0.800 34 E CB 0.135 29.842 29.700 0.011 0.000 0.746 34 E HN 0.264 nan 8.360 nan 0.000 0.452 35 D N 0.498 120.899 120.400 0.002 0.000 2.183 35 D HA -0.078 4.561 4.640 -0.002 0.000 0.203 35 D C 2.159 178.457 176.300 -0.004 0.000 0.969 35 D CA 0.555 54.556 54.000 0.001 0.000 0.842 35 D CB -0.126 40.672 40.800 -0.002 0.000 0.957 35 D HN 0.260 nan 8.370 nan 0.000 0.484 36 L N 0.469 121.684 121.223 -0.014 0.000 2.042 36 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 36 L C 2.576 179.443 176.870 -0.005 0.000 1.076 36 L CA 1.124 55.953 54.840 -0.017 0.000 0.749 36 L CB -0.299 41.741 42.059 -0.031 0.000 0.893 36 L HN -0.028 nan 8.230 nan 0.000 0.432 37 R N -0.006 120.493 120.500 -0.001 0.000 2.083 37 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 37 R C 2.451 178.760 176.300 0.015 0.000 1.137 37 R CA 1.423 57.527 56.100 0.007 0.000 0.951 37 R CB -0.338 29.968 30.300 0.009 0.000 0.851 37 R HN 0.381 nan 8.270 nan 0.000 0.434 38 R N 0.124 120.634 120.500 0.017 0.000 2.091 38 R HA -0.117 4.222 4.340 -0.002 0.000 0.238 38 R C 2.390 178.706 176.300 0.027 0.000 1.136 38 R CA 1.235 57.351 56.100 0.026 0.000 0.959 38 R CB -0.338 29.978 30.300 0.026 0.000 0.856 38 R HN 0.168 nan 8.270 nan 0.000 0.437 39 R N 1.013 121.524 120.500 0.019 0.000 2.152 39 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 39 R C 1.829 178.142 176.300 0.022 0.000 1.117 39 R CA 1.433 57.544 56.100 0.019 0.000 0.981 39 R CB 0.081 30.385 30.300 0.006 0.000 0.870 39 R HN 0.382 nan 8.270 nan 0.000 0.451 40 Q N -0.853 118.958 119.800 0.019 0.000 2.389 40 Q HA 0.042 4.381 4.340 -0.002 0.000 0.204 40 Q C 0.884 176.901 176.000 0.028 0.000 0.944 40 Q CA 0.646 56.461 55.803 0.020 0.000 0.908 40 Q CB 0.518 29.265 28.738 0.015 0.000 1.002 40 Q HN 0.311 nan 8.270 nan 0.000 0.493 41 G N -0.165 108.656 108.800 0.036 0.000 2.510 41 G HA2 0.507 4.466 3.960 -0.002 0.000 0.280 41 G HA3 0.507 4.466 3.960 -0.002 0.000 0.280 41 G C -0.254 174.684 174.900 0.064 0.000 1.386 41 G CA 0.123 45.251 45.100 0.047 0.000 1.047 41 G HN 0.261 nan 8.290 nan 0.000 0.527 42 G N -2.436 106.419 108.800 0.091 0.000 3.367 42 G HA2 0.126 4.085 3.960 -0.002 0.000 0.686 42 G HA3 0.126 4.085 3.960 -0.002 0.000 0.686 42 G C -0.541 174.449 174.900 0.151 0.000 1.146 42 G CA -0.290 44.892 45.100 0.137 0.000 0.913 42 G HN 1.075 nan 8.290 nan 0.000 0.554 43 Y N 1.899 122.242 120.300 0.071 0.000 2.810 43 Y HA 0.294 4.843 4.550 -0.002 0.000 0.332 43 Y C 1.714 177.639 175.900 0.041 0.000 1.243 43 Y CA 2.151 60.275 58.100 0.039 0.000 1.537 43 Y CB 0.735 39.201 38.460 0.010 0.000 1.265 43 Y HN 2.208 nan 8.280 nan 0.000 0.572 44 G N 4.408 112.934 108.800 -0.457 0.000 2.231 44 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.206 44 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.206 44 G C 0.088 174.890 174.900 -0.164 0.000 0.996 44 G CA -0.279 44.654 45.100 -0.278 0.000 0.645 44 G HN 0.602 nan 8.290 nan 0.000 0.498 45 R N 0.702 121.135 120.500 -0.112 0.000 2.312 45 R HA 0.599 4.938 4.340 -0.002 0.000 0.311 45 R C 0.713 176.969 176.300 -0.075 0.000 1.004 45 R CA 0.262 56.326 56.100 -0.060 0.000 0.902 45 R CB 1.653 31.947 30.300 -0.010 0.000 1.073 45 R HN 0.314 nan 8.270 nan 0.000 0.457 46 G N 0.441 109.211 108.800 -0.050 0.000 3.291 46 G HA2 0.485 4.444 3.960 -0.002 0.000 0.173 46 G HA3 0.485 4.444 3.960 -0.002 0.000 0.173 46 G C 0.446 175.351 174.900 0.008 0.000 1.099 46 G CA -0.081 44.998 45.100 -0.037 0.000 0.794 46 G HN 0.707 nan 8.290 nan 0.000 0.651 47 G N 0.578 109.394 108.800 0.026 0.000 2.693 47 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.354 47 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.354 47 G C 1.037 175.973 174.900 0.060 0.000 1.207 47 G CA 1.868 47.002 45.100 0.058 0.000 0.958 47 G HN 0.899 nan 8.290 nan 0.000 0.560 51 I N 1.386 121.980 120.570 0.041 0.000 2.339 51 I HA 0.037 4.206 4.170 -0.002 0.000 0.245 51 I C 0.560 176.702 176.117 0.043 0.000 1.096 51 I CA 0.375 61.705 61.300 0.049 0.000 1.408 51 I CB 0.310 38.352 38.000 0.071 0.000 1.092 51 I HN 0.285 nan 8.210 nan 0.000 0.423 52 E N 2.219 122.443 120.200 0.040 0.000 2.366 52 E HA 0.060 4.409 4.350 -0.002 0.000 0.266 52 E C -0.430 176.181 176.600 0.018 0.000 1.051 52 E CA 0.133 56.550 56.400 0.029 0.000 0.884 52 E CB 0.584 30.297 29.700 0.021 0.000 1.006 52 E HN 0.254 nan 8.360 nan 0.000 0.417 53 N N 2.692 121.399 118.700 0.012 0.000 2.790 53 N HA 0.033 4.772 4.740 -0.002 0.000 0.256 53 N C -1.234 174.272 175.510 -0.005 0.000 1.409 53 N CA -0.448 52.606 53.050 0.005 0.000 0.799 53 N CB 0.442 38.933 38.487 0.008 0.000 1.170 53 N HN 0.120 nan 8.380 nan 0.000 0.507 54 D N 3.093 123.487 120.400 -0.010 0.000 2.363 54 D HA 0.023 4.662 4.640 -0.002 0.000 0.263 54 D C -0.020 176.259 176.300 -0.035 0.000 1.258 54 D CA 0.906 54.892 54.000 -0.024 0.000 0.907 54 D CB 0.877 41.663 40.800 -0.023 0.000 1.107 54 D HN 0.567 nan 8.370 nan 0.000 0.495 55 Q N -0.107 119.664 119.800 -0.049 0.000 2.421 55 Q HA 0.604 4.943 4.340 -0.002 0.000 0.280 55 Q C -0.998 174.937 176.000 -0.109 0.000 1.085 55 Q CA -1.123 54.639 55.803 -0.069 0.000 0.807 55 Q CB 1.976 30.681 28.738 -0.055 0.000 1.405 55 Q HN 0.190 nan 8.270 nan 0.000 0.419 56 V N 1.121 120.933 119.914 -0.169 0.000 2.863 56 V HA 0.504 4.623 4.120 -0.002 0.000 0.307 56 V C -0.899 175.022 176.094 -0.289 0.000 1.061 56 V CA -0.483 61.658 62.300 -0.265 0.000 1.024 56 V CB 1.761 33.337 31.823 -0.411 0.000 1.049 56 V HN 0.655 nan 8.190 nan 0.000 0.471 57 V N 5.929 125.677 119.914 -0.277 0.000 2.443 57 V HA 0.439 4.558 4.120 -0.002 0.000 0.293 57 V C -0.630 175.352 176.094 -0.187 0.000 1.021 57 V CA -0.569 61.616 62.300 -0.191 0.000 0.848 57 V CB 1.253 33.028 31.823 -0.079 0.000 0.998 57 V HN 0.697 nan 8.190 nan 0.000 0.424 58 F N 2.386 122.333 119.950 -0.005 0.000 2.389 58 F HA 0.469 4.995 4.527 -0.003 0.000 0.337 58 F C 1.389 177.184 175.800 -0.007 0.000 1.112 58 F CA 0.103 58.099 58.000 -0.007 0.000 1.192 58 F CB 1.572 40.568 39.000 -0.007 0.000 1.185 58 F HN 0.414 nan 8.300 nan 0.000 0.552 59 T N -0.405 114.271 114.554 0.202 0.000 3.130 59 T HA 0.176 4.525 4.350 -0.002 0.000 0.288 59 T C -0.524 174.217 174.700 0.069 0.000 0.936 59 T CA 0.345 62.504 62.100 0.099 0.000 0.897 59 T CB -0.131 68.777 68.868 0.066 0.000 1.178 59 T HN 0.669 nan 8.240 nan 0.000 0.543 60 S N -1.604 114.142 115.700 0.076 0.000 2.587 60 S HA 0.554 5.022 4.470 -0.002 0.000 0.269 60 S C 0.798 175.389 174.600 -0.014 0.000 1.154 60 S CA 0.244 58.457 58.200 0.022 0.000 0.824 60 S CB 1.032 64.244 63.200 0.020 0.000 1.118 60 S HN 0.662 nan 8.310 nan 0.000 0.462 61 G N -0.447 108.324 108.800 -0.050 0.000 2.196 61 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.268 61 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.268 61 G C -0.001 174.805 174.900 -0.156 0.000 0.975 61 G CA 0.411 45.461 45.100 -0.083 0.000 0.648 61 G HN 1.551 nan 8.290 nan 0.000 0.538 62 V N 0.139 119.928 119.914 -0.210 0.000 2.531 62 V HA 0.790 4.909 4.120 -0.002 0.000 0.301 62 V C 0.211 176.179 176.094 -0.209 0.000 1.034 62 V CA -0.755 61.360 62.300 -0.308 0.000 0.865 62 V CB 1.919 33.343 31.823 -0.666 0.000 0.995 62 V HN 0.461 nan 8.190 nan 0.000 0.424 63 R N 2.504 122.896 120.500 -0.180 0.000 2.515 63 R HA 0.470 4.809 4.340 -0.002 0.000 0.291 63 R C -0.221 176.012 176.300 -0.113 0.000 1.046 63 R CA -0.571 55.404 56.100 -0.210 0.000 0.914 63 R CB 0.701 30.838 30.300 -0.272 0.000 1.191 63 R HN 0.991 nan 8.270 nan 0.000 0.435 64 H N 2.581 121.627 119.070 -0.040 0.000 2.791 64 H HA -0.211 4.344 4.556 -0.001 0.000 0.302 64 H C 0.819 176.126 175.328 -0.034 0.000 1.198 64 H CA 0.743 56.775 56.048 -0.028 0.000 1.145 64 H CB -0.753 28.996 29.762 -0.022 0.000 1.385 64 H HN 1.142 nan 8.280 nan 0.000 0.409 65 G N -0.234 108.600 108.800 0.057 0.000 2.159 65 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.256 65 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.256 65 G C 0.076 174.957 174.900 -0.032 0.000 0.977 65 G CA 0.671 45.777 45.100 0.009 0.000 0.652 65 G HN 0.520 nan 8.290 nan 0.000 0.531 66 K N 0.232 120.598 120.400 -0.057 0.000 2.502 66 K HA 0.565 4.883 4.320 -0.002 0.000 0.257 66 K C 0.451 176.983 176.600 -0.114 0.000 0.938 66 K CA -0.260 55.984 56.287 -0.071 0.000 0.819 66 K CB 1.793 34.273 32.500 -0.034 0.000 1.333 66 K HN 0.264 nan 8.250 nan 0.000 0.434 67 T N -1.852 112.636 114.554 -0.110 0.000 2.813 67 T HA 0.085 4.434 4.350 -0.002 0.000 0.297 67 T C 1.133 175.783 174.700 -0.084 0.000 1.036 67 T CA -0.097 61.931 62.100 -0.120 0.000 1.044 67 T CB 0.916 69.727 68.868 -0.096 0.000 0.993 67 T HN 0.744 nan 8.240 nan 0.000 0.535 68 T N -3.693 110.813 114.554 -0.081 0.000 3.003 68 T HA 0.502 4.851 4.350 -0.002 0.000 0.261 68 T C 1.671 176.345 174.700 -0.043 0.000 1.003 68 T CA 0.445 62.509 62.100 -0.060 0.000 0.917 68 T CB -0.107 68.721 68.868 -0.066 0.000 1.084 68 T HN 1.613 nan 8.240 nan 0.000 0.522 69 G N 1.470 110.246 108.800 -0.041 0.000 2.254 69 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.225 69 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.225 69 G C 0.481 175.368 174.900 -0.022 0.000 1.003 69 G CA -0.129 44.955 45.100 -0.026 0.000 0.622 69 G HN 1.138 nan 8.290 nan 0.000 0.507 70 A N 1.134 123.937 122.820 -0.028 0.000 2.327 70 A HA 0.703 5.022 4.320 -0.002 0.000 0.255 70 A C -1.768 175.807 177.584 -0.014 0.000 1.099 70 A CA -0.473 51.551 52.037 -0.021 0.000 0.801 70 A CB -0.095 18.890 19.000 -0.026 0.000 1.062 70 A HN 0.221 nan 8.150 nan 0.000 0.496 71 P HA 0.190 nan 4.420 nan 0.000 0.265 71 P C -0.879 176.428 177.300 0.010 0.000 1.193 71 P CA 0.601 63.707 63.100 0.010 0.000 0.765 71 P CB 0.188 31.898 31.700 0.016 0.000 0.823 72 I N 2.500 123.084 120.570 0.024 0.000 2.353 72 I HA 0.247 4.416 4.170 -0.002 0.000 0.293 72 I C 0.794 176.964 176.117 0.089 0.000 0.992 72 I CA 0.018 61.343 61.300 0.042 0.000 1.268 72 I CB 1.275 39.298 38.000 0.037 0.000 1.387 72 I HN 0.274 nan 8.210 nan 0.000 0.478 76 V N 2.219 122.089 119.914 -0.074 0.000 2.488 76 V HA 0.320 4.439 4.120 -0.002 0.000 0.293 76 V C 0.046 176.106 176.094 -0.057 0.000 1.027 76 V CA -0.774 61.484 62.300 -0.070 0.000 0.862 76 V CB 1.546 33.329 31.823 -0.068 0.000 1.008 76 V HN 0.458 nan 8.190 nan 0.000 0.428 77 I N 3.774 124.316 120.570 -0.046 0.000 2.836 77 I HA 0.188 4.357 4.170 -0.002 0.000 0.285 77 I C 0.464 176.567 176.117 -0.023 0.000 1.174 77 I CA 0.249 61.529 61.300 -0.033 0.000 1.405 77 I CB 0.775 38.767 38.000 -0.015 0.000 1.385 77 I HN 0.578 nan 8.210 nan 0.000 0.594 78 N N 5.823 124.514 118.700 -0.014 0.000 2.527 78 N HA 0.160 4.899 4.740 -0.002 0.000 0.236 78 N C 0.876 176.434 175.510 0.079 0.000 0.999 78 N CA -0.310 52.748 53.050 0.015 0.000 0.935 78 N CB 1.372 39.856 38.487 -0.005 0.000 1.132 78 N HN 0.408 nan 8.380 nan 0.000 0.511 79 K N 0.610 121.052 120.400 0.071 0.000 2.103 79 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 79 K C 0.699 177.382 176.600 0.138 0.000 1.048 79 K CA 1.175 57.516 56.287 0.090 0.000 0.930 79 K CB 0.186 32.724 32.500 0.063 0.000 0.716 79 K HN 0.342 nan 8.250 nan 0.000 0.444 80 D N 0.213 120.712 120.400 0.166 0.000 2.311 80 D HA -0.174 4.465 4.640 -0.002 0.000 0.212 80 D C 1.642 178.164 176.300 0.370 0.000 0.972 80 D CA 0.903 55.057 54.000 0.256 0.000 0.887 80 D CB -0.032 40.942 40.800 0.291 0.000 0.915 80 D HN 0.246 nan 8.370 nan 0.000 0.497 81 H N -0.079 119.113 119.070 0.203 0.000 2.456 81 H HA -0.054 4.501 4.556 -0.001 0.000 0.296 81 H C 1.662 177.134 175.328 0.240 0.000 1.079 81 H CA 1.316 57.497 56.048 0.222 0.000 1.322 81 H CB 0.091 29.914 29.762 0.101 0.000 1.388 81 H HN 0.034 nan 8.280 nan 0.000 0.538 82 Q N 0.332 120.199 119.800 0.111 0.000 2.234 82 Q HA -0.097 4.242 4.340 -0.002 0.000 0.206 82 Q C 1.313 177.294 176.000 -0.032 0.000 0.980 82 Q CA 1.010 56.820 55.803 0.012 0.000 0.869 82 Q CB 0.056 28.823 28.738 0.048 0.000 0.912 82 Q HN 0.452 nan 8.270 nan 0.000 0.436 83 K N -1.578 118.843 120.400 0.035 0.000 2.417 83 K HA 0.008 4.327 4.320 -0.002 0.000 0.196 83 K C 0.198 176.573 176.600 -0.375 0.000 1.023 83 K CA 0.125 56.322 56.287 -0.151 0.000 1.122 83 K CB 0.147 32.549 32.500 -0.163 0.000 0.850 83 K HN 0.282 nan 8.250 nan 0.000 0.521 84 W N 0.101 121.272 121.300 -0.216 0.000 1.948 84 W HA 0.293 4.952 4.660 -0.001 0.000 0.300 84 W C 0.889 177.220 176.519 -0.314 0.000 0.890 84 W CA -0.493 56.725 57.345 -0.211 0.000 1.799 84 W CB -0.425 28.975 29.460 -0.101 0.000 1.073 84 W HN -0.148 nan 8.180 nan 0.000 0.499 85 L N 1.092 122.193 121.223 -0.204 0.000 2.187 85 L HA -0.250 4.089 4.340 -0.002 0.000 0.213 85 L C 2.238 179.089 176.870 -0.031 0.000 1.100 85 L CA 1.853 56.575 54.840 -0.196 0.000 0.765 85 L CB -0.396 41.590 42.059 -0.123 0.000 0.904 85 L HN 0.081 nan 8.230 nan 0.000 0.437 86 D N 0.146 120.533 120.400 -0.022 0.000 2.202 86 D HA -0.022 4.617 4.640 -0.002 0.000 0.214 86 D C 1.292 177.616 176.300 0.041 0.000 0.967 86 D CA 0.227 54.228 54.000 0.001 0.000 0.871 86 D CB -0.465 40.317 40.800 -0.030 0.000 1.020 86 D HN 0.183 nan 8.370 nan 0.000 0.474 90 A N 3.091 125.944 122.820 0.055 0.000 1.933 90 A HA 0.088 4.407 4.320 -0.002 0.000 0.218 90 A C 0.934 178.531 177.584 0.021 0.000 1.175 90 A CA 1.439 53.491 52.037 0.026 0.000 0.628 90 A CB -0.559 18.450 19.000 0.016 0.000 0.814 90 A HN 0.887 nan 8.150 nan 0.000 0.444 91 E N 0.551 120.766 120.200 0.026 0.000 2.280 91 E HA 0.267 4.616 4.350 -0.002 0.000 0.264 91 E C -1.244 175.367 176.600 0.018 0.000 1.064 91 E CA -0.923 55.488 56.400 0.019 0.000 0.900 91 E CB 0.498 30.208 29.700 0.018 0.000 1.123 91 E HN 0.126 nan 8.360 nan 0.000 0.418 92 D N 0.928 121.335 120.400 0.013 0.000 2.443 92 D HA 0.191 4.830 4.640 -0.002 0.000 0.239 92 D C 0.094 176.400 176.300 0.010 0.000 1.136 92 D CA -0.110 53.897 54.000 0.011 0.000 0.879 92 D CB 0.362 41.167 40.800 0.009 0.000 1.195 92 D HN 0.511 nan 8.370 nan 0.000 0.443 93 I N -1.368 119.206 120.570 0.008 0.000 3.436 93 I HA 0.488 4.657 4.170 -0.002 0.000 0.300 93 I C -0.184 175.933 176.117 0.001 0.000 1.131 93 I CA -1.021 60.282 61.300 0.005 0.000 1.001 93 I CB 1.274 39.277 38.000 0.004 0.000 1.305 93 I HN 0.089 nan 8.210 nan 0.000 0.494 94 E N 1.941 122.140 120.200 -0.003 0.000 2.376 94 E HA -0.010 4.339 4.350 -0.002 0.000 0.266 94 E C -0.069 176.527 176.600 -0.006 0.000 1.009 94 E CA -0.024 56.373 56.400 -0.005 0.000 0.902 94 E CB 0.672 30.367 29.700 -0.008 0.000 0.972 94 E HN 0.518 nan 8.360 nan 0.000 0.439 95 D N 3.086 123.482 120.400 -0.005 0.000 2.149 95 D HA -0.216 4.423 4.640 -0.002 0.000 0.194 95 D C 1.590 177.884 176.300 -0.010 0.000 1.001 95 D CA 1.458 55.454 54.000 -0.007 0.000 0.849 95 D CB 0.005 40.802 40.800 -0.005 0.000 0.939 95 D HN 0.428 nan 8.370 nan 0.000 0.449 96 R N 0.133 120.626 120.500 -0.012 0.000 2.241 96 R HA -0.015 4.324 4.340 -0.002 0.000 0.224 96 R C 2.150 178.439 176.300 -0.019 0.000 1.101 96 R CA 0.561 56.652 56.100 -0.015 0.000 0.995 96 R CB -0.167 30.124 30.300 -0.014 0.000 0.870 96 R HN 0.283 nan 8.270 nan 0.000 0.463 97 L N -0.063 121.149 121.223 -0.018 0.000 2.513 97 L HA 0.115 4.454 4.340 -0.002 0.000 0.222 97 L C 1.673 178.531 176.870 -0.020 0.000 1.096 97 L CA 0.322 55.148 54.840 -0.022 0.000 0.857 97 L CB -0.063 41.982 42.059 -0.022 0.000 1.026 97 L HN 0.024 nan 8.230 nan 0.000 0.469 98 K N 0.650 121.041 120.400 -0.015 0.000 2.283 98 K HA -0.098 4.221 4.320 -0.002 0.000 0.202 98 K C 2.229 178.819 176.600 -0.016 0.000 1.048 98 K CA 1.458 57.738 56.287 -0.012 0.000 0.948 98 K CB -0.053 32.441 32.500 -0.010 0.000 0.742 98 K HN 0.310 nan 8.250 nan 0.000 0.458 99 S N 0.909 116.595 115.700 -0.022 0.000 2.515 99 S HA -0.035 4.434 4.470 -0.002 0.000 0.231 99 S C 0.507 175.090 174.600 -0.028 0.000 0.987 99 S CA 0.178 58.362 58.200 -0.026 0.000 0.936 99 S CB -0.119 63.064 63.200 -0.028 0.000 0.766 99 S HN 0.084 nan 8.310 nan 0.000 0.528 100 K N 1.694 122.075 120.400 -0.032 0.000 2.453 100 K HA 0.128 4.447 4.320 -0.002 0.000 0.280 100 K C 0.274 176.857 176.600 -0.028 0.000 1.045 100 K CA -0.066 56.193 56.287 -0.047 0.000 1.059 100 K CB 0.178 32.637 32.500 -0.068 0.000 0.901 100 K HN 0.074 nan 8.250 nan 0.000 0.475 101 R N 0.128 120.607 120.500 -0.035 0.000 4.000 101 R HA -0.212 4.127 4.340 -0.002 0.000 0.362 101 R C -0.018 176.303 176.300 0.034 0.000 1.183 101 R CA 0.960 57.063 56.100 0.006 0.000 1.011 101 R CB -2.002 28.329 30.300 0.052 0.000 1.501 101 R HN 0.741 nan 8.270 nan 0.000 0.553 102 K N 1.650 122.051 120.400 0.002 0.000 2.414 102 K HA 0.221 4.540 4.320 -0.002 0.000 0.272 102 K C 0.323 176.907 176.600 -0.027 0.000 0.993 102 K CA 0.114 56.390 56.287 -0.017 0.000 0.964 102 K CB 0.378 32.857 32.500 -0.035 0.000 0.925 102 K HN 0.288 nan 8.250 nan 0.000 0.487 103 I N 3.030 123.574 120.570 -0.043 0.000 2.433 103 I HA 0.233 4.402 4.170 -0.002 0.000 0.292 103 I C -0.026 176.020 176.117 -0.119 0.000 1.001 103 I CA -0.215 61.053 61.300 -0.053 0.000 1.119 103 I CB 1.992 39.981 38.000 -0.018 0.000 1.289 103 I HN 0.867 nan 8.210 nan 0.000 0.438 104 T N 0.694 115.095 114.554 -0.254 0.000 3.087 104 T HA 0.348 4.697 4.350 -0.002 0.000 0.283 104 T C 0.022 174.382 174.700 -0.567 0.000 0.956 104 T CA 0.055 61.914 62.100 -0.402 0.000 0.894 104 T CB -0.578 67.987 68.868 -0.504 0.000 1.160 104 T HN 0.718 nan 8.240 nan 0.000 0.532 105 H N 3.394 122.421 119.070 -0.072 0.000 2.697 105 H HA 0.416 4.971 4.556 -0.001 0.000 0.270 105 H C -2.734 172.597 175.328 0.005 0.000 1.188 105 H CA -2.001 54.016 56.048 -0.051 0.000 1.322 105 H CB 1.008 30.728 29.762 -0.071 0.000 1.405 105 H HN 0.194 nan 8.280 nan 0.000 0.502 106 P HA -0.020 nan 4.420 nan 0.000 0.267 106 P C -0.394 176.972 177.300 0.109 0.000 1.200 106 P CA -0.060 63.095 63.100 0.090 0.000 0.772 106 P CB 1.197 32.949 31.700 0.086 0.000 0.855 107 R N 3.440 124.002 120.500 0.104 0.000 2.265 107 R HA 0.426 4.765 4.340 -0.002 0.000 0.319 107 R C -2.146 174.235 176.300 0.135 0.000 1.006 107 R CA -2.011 54.160 56.100 0.119 0.000 0.880 107 R CB -0.240 30.134 30.300 0.123 0.000 1.077 107 R HN 0.366 nan 8.270 nan 0.000 0.454 108 P HA -0.025 nan 4.420 nan 0.000 0.266 108 P C 0.730 178.094 177.300 0.106 0.000 1.195 108 P CA 0.888 64.046 63.100 0.097 0.000 0.768 108 P CB 0.815 32.562 31.700 0.079 0.000 0.838 109 G N 0.271 109.123 108.800 0.086 0.000 2.320 109 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.242 109 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.242 109 G C 0.498 175.441 174.900 0.072 0.000 1.033 109 G CA -0.029 45.110 45.100 0.065 0.000 0.620 109 G HN 0.651 nan 8.290 nan 0.000 0.517 110 H N -0.024 119.081 119.070 0.059 0.000 2.669 110 H HA 0.700 5.255 4.556 -0.002 0.000 0.318 110 H C 1.452 176.821 175.328 0.068 0.000 1.429 110 H CA 0.292 56.378 56.048 0.063 0.000 1.460 110 H CB 1.485 31.287 29.762 0.066 0.000 1.784 110 H HN 0.305 nan 8.280 nan 0.000 0.750 111 A N 0.561 123.622 122.820 0.402 0.000 2.251 111 A HA -0.001 4.318 4.320 -0.002 0.000 0.209 111 A C 1.294 179.009 177.584 0.219 0.000 1.187 111 A CA 0.150 52.337 52.037 0.251 0.000 0.823 111 A CB -0.178 18.973 19.000 0.251 0.000 0.846 111 A HN 0.612 nan 8.150 nan 0.000 0.486 112 D N 0.345 120.864 120.400 0.199 0.000 2.120 112 D HA -0.209 4.430 4.640 -0.002 0.000 0.191 112 D C 1.824 178.213 176.300 0.149 0.000 0.994 112 D CA 1.554 55.641 54.000 0.144 0.000 0.838 112 D CB -0.600 40.254 40.800 0.091 0.000 0.976 112 D HN 0.377 nan 8.370 nan 0.000 0.447 113 L N 0.864 122.159 121.223 0.120 0.000 1.989 113 L HA -0.148 4.191 4.340 -0.002 0.000 0.211 113 L C 2.327 179.250 176.870 0.089 0.000 1.071 113 L CA 1.448 56.348 54.840 0.100 0.000 0.749 113 L CB -0.616 41.493 42.059 0.084 0.000 0.890 113 L HN -0.074 nan 8.230 nan 0.000 0.431 114 V N 0.232 120.194 119.914 0.079 0.000 2.407 114 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 114 V C 2.604 178.719 176.094 0.035 0.000 1.055 114 V CA 1.695 64.021 62.300 0.043 0.000 1.049 114 V CB -1.679 30.165 31.823 0.035 0.000 0.662 114 V HN 0.656 nan 8.190 nan 0.000 0.455 115 G N 0.118 108.988 108.800 0.117 0.000 2.402 115 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.216 115 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.216 115 G C 1.646 176.620 174.900 0.124 0.000 1.162 115 G CA 0.863 46.084 45.100 0.203 0.000 0.777 115 G HN 0.568 nan 8.290 nan 0.000 0.539 116 G N 1.078 109.996 108.800 0.197 0.000 2.446 116 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 116 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 116 G C 1.778 176.666 174.900 -0.019 0.000 1.168 116 G CA 0.941 46.145 45.100 0.175 0.000 0.771 116 G HN 0.444 nan 8.290 nan 0.000 0.551 117 I N 0.201 120.754 120.570 -0.028 0.000 2.202 117 I HA -0.087 4.082 4.170 -0.002 0.000 0.242 117 I C 2.691 178.715 176.117 -0.156 0.000 1.091 117 I CA 1.334 62.595 61.300 -0.065 0.000 1.368 117 I CB -0.191 37.786 38.000 -0.037 0.000 1.058 117 I HN 0.121 nan 8.210 nan 0.000 0.410 118 K N 0.659 120.919 120.400 -0.233 0.000 2.032 118 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 118 K C 1.770 178.045 176.600 -0.541 0.000 1.048 118 K CA 1.891 57.930 56.287 -0.413 0.000 0.927 118 K CB -0.133 32.021 32.500 -0.577 0.000 0.712 118 K HN 0.306 nan 8.250 nan 0.000 0.441 119 Y N 0.056 120.099 120.300 -0.427 0.000 2.457 119 Y HA 0.235 4.782 4.550 -0.005 0.000 0.263 119 Y C -0.117 175.413 175.900 -0.617 0.000 1.164 119 Y CA -0.323 57.387 58.100 -0.649 0.000 1.274 119 Y CB 0.530 38.276 38.460 -1.189 0.000 1.097 119 Y HN -0.001 nan 8.280 nan 0.000 0.523 120 R N 0.105 120.427 120.500 -0.296 0.000 3.267 120 R HA -0.196 4.143 4.340 -0.002 0.000 0.254 120 R C -1.095 175.216 176.300 0.017 0.000 0.993 120 R CA 0.294 56.327 56.100 -0.112 0.000 0.670 120 R CB -2.587 27.681 30.300 -0.053 0.000 1.125 120 R HN 0.304 nan 8.270 nan 0.000 0.434 121 F N 0.080 120.073 119.950 0.071 0.000 2.371 121 F HA 0.102 4.628 4.527 -0.002 0.000 0.329 121 F C 1.767 177.577 175.800 0.017 0.000 1.107 121 F CA -0.431 57.597 58.000 0.047 0.000 1.137 121 F CB 0.890 39.922 39.000 0.053 0.000 1.214 121 F HN 0.162 nan 8.300 nan 0.000 0.536 122 D N -1.931 118.593 120.400 0.208 0.000 2.407 122 D HA 0.020 4.659 4.640 -0.002 0.000 0.208 122 D C -0.443 175.879 176.300 0.036 0.000 1.083 122 D CA 0.037 54.087 54.000 0.083 0.000 0.844 122 D CB 0.199 41.025 40.800 0.044 0.000 0.967 122 D HN 0.198 nan 8.370 nan 0.000 0.506 123 D N 0.626 121.040 120.400 0.024 0.000 2.469 123 D HA 0.166 4.805 4.640 -0.002 0.000 0.251 123 D C 0.901 177.145 176.300 -0.093 0.000 1.173 123 D CA -0.578 53.389 54.000 -0.055 0.000 0.882 123 D CB 1.324 42.071 40.800 -0.088 0.000 1.129 123 D HN -0.015 nan 8.370 nan 0.000 0.549 124 L N 3.041 124.243 121.223 -0.035 0.000 2.549 124 L HA 0.004 4.343 4.340 -0.002 0.000 0.229 124 L C 2.320 179.146 176.870 -0.073 0.000 1.158 124 L CA 0.325 55.163 54.840 -0.003 0.000 0.842 124 L CB -0.187 41.893 42.059 0.035 0.000 0.952 124 L HN 0.343 nan 8.230 nan 0.000 0.452 125 R N 0.756 121.193 120.500 -0.106 0.000 2.152 125 R HA -0.148 4.191 4.340 -0.002 0.000 0.232 125 R C 1.869 178.045 176.300 -0.206 0.000 1.117 125 R CA 1.224 57.262 56.100 -0.104 0.000 0.981 125 R CB -0.025 30.239 30.300 -0.059 0.000 0.870 125 R HN 0.387 nan 8.270 nan 0.000 0.451 126 N N -0.214 118.240 118.700 -0.411 0.000 2.453 126 N HA -0.070 4.669 4.740 -0.002 0.000 0.183 126 N C 1.221 176.428 175.510 -0.506 0.000 1.041 126 N CA 1.140 53.758 53.050 -0.720 0.000 0.900 126 N CB 0.143 37.722 38.487 -1.514 0.000 0.961 126 N HN 0.186 nan 8.380 nan 0.000 0.443 127 S N 1.065 116.665 115.700 -0.166 0.000 2.356 127 S HA 0.084 4.553 4.470 -0.002 0.000 0.219 127 S C 1.949 176.574 174.600 0.042 0.000 1.036 127 S CA -0.042 58.244 58.200 0.143 0.000 0.965 127 S CB -0.102 63.247 63.200 0.249 0.000 0.864 127 S HN 0.298 nan 8.310 nan 0.000 0.471 128 L N 2.106 123.313 121.223 -0.027 0.000 2.012 128 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 128 L C 2.313 179.140 176.870 -0.071 0.000 1.073 128 L CA 1.709 56.505 54.840 -0.072 0.000 0.748 128 L CB -0.406 41.584 42.059 -0.115 0.000 0.891 128 L HN 0.176 nan 8.230 nan 0.000 0.431 129 E N 0.133 120.271 120.200 -0.104 0.000 2.130 129 E HA -0.286 4.063 4.350 -0.002 0.000 0.196 129 E C 2.261 178.787 176.600 -0.124 0.000 0.998 129 E CA 1.506 57.818 56.400 -0.147 0.000 0.806 129 E CB -0.166 29.442 29.700 -0.153 0.000 0.738 129 E HN 0.440 nan 8.360 nan 0.000 0.459 130 R N 0.423 120.882 120.500 -0.070 0.000 2.175 130 R HA 0.033 4.372 4.340 -0.002 0.000 0.202 130 R C 2.132 178.439 176.300 0.013 0.000 1.018 130 R CA 1.210 57.287 56.100 -0.040 0.000 1.029 130 R CB -0.286 29.993 30.300 -0.035 0.000 0.959 130 R HN 0.099 nan 8.270 nan 0.000 0.480 131 S N -0.756 114.983 115.700 0.065 0.000 2.515 131 S HA 0.029 4.498 4.470 -0.002 0.000 0.231 131 S C 0.959 175.650 174.600 0.152 0.000 0.987 131 S CA 0.247 58.524 58.200 0.128 0.000 0.936 131 S CB -0.387 62.944 63.200 0.217 0.000 0.766 131 S HN 0.239 nan 8.310 nan 0.000 0.528 132 S N 1.006 116.765 115.700 0.098 0.000 2.563 132 S HA 0.427 4.896 4.470 -0.002 0.000 0.284 132 S C 1.158 175.785 174.600 0.044 0.000 1.331 132 S CA 0.015 58.267 58.200 0.087 0.000 1.047 132 S CB 0.550 63.729 63.200 -0.034 0.000 0.859 132 S HN 0.647 nan 8.310 nan 0.000 0.514 133 A N 4.192 127.047 122.820 0.059 0.000 2.255 133 A HA 0.081 4.400 4.320 -0.002 0.000 0.206 133 A C 1.892 179.476 177.584 0.000 0.000 1.193 133 A CA 0.842 52.897 52.037 0.029 0.000 0.794 133 A CB -0.481 18.545 19.000 0.043 0.000 0.794 133 A HN 0.887 nan 8.150 nan 0.000 0.481 134 R N 0.878 121.361 120.500 -0.030 0.000 2.159 134 R HA -0.158 4.181 4.340 -0.002 0.000 0.237 134 R C 1.884 178.154 176.300 -0.050 0.000 1.131 134 R CA 1.831 57.894 56.100 -0.060 0.000 0.982 134 R CB -0.334 29.888 30.300 -0.129 0.000 0.868 134 R HN 0.550 nan 8.270 nan 0.000 0.453 135 E N -0.031 120.145 120.200 -0.039 0.000 2.204 135 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 135 E C 1.207 177.797 176.600 -0.016 0.000 0.989 135 E CA 1.713 58.096 56.400 -0.028 0.000 0.824 135 E CB -0.142 29.548 29.700 -0.015 0.000 0.756 135 E HN 0.573 nan 8.360 nan 0.000 0.477 136 T N -1.454 113.092 114.554 -0.013 0.000 2.977 136 T HA -0.058 4.291 4.350 -0.002 0.000 0.271 136 T C 1.188 175.876 174.700 -0.019 0.000 1.105 136 T CA 0.954 63.046 62.100 -0.013 0.000 1.116 136 T CB -0.635 68.228 68.868 -0.009 0.000 0.878 136 T HN -0.057 nan 8.240 nan 0.000 0.509 140 V N 1.838 121.724 119.914 -0.047 0.000 2.407 140 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 140 V C 2.467 178.531 176.094 -0.050 0.000 1.055 140 V CA 2.464 64.738 62.300 -0.043 0.000 1.049 140 V CB -0.440 31.366 31.823 -0.028 0.000 0.662 140 V HN 0.476 nan 8.190 nan 0.000 0.455 141 A N -0.387 122.400 122.820 -0.054 0.000 1.898 141 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 141 A C 2.386 179.934 177.584 -0.060 0.000 1.181 141 A CA 1.978 53.983 52.037 -0.054 0.000 0.620 141 A CB -0.619 18.346 19.000 -0.059 0.000 0.819 141 A HN 0.325 nan 8.150 nan 0.000 0.442 142 V N -0.088 119.761 119.914 -0.108 0.000 2.427 142 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 142 V C 2.794 178.789 176.094 -0.166 0.000 1.051 142 V CA 1.821 64.010 62.300 -0.186 0.000 1.048 142 V CB -1.297 30.292 31.823 -0.390 0.000 0.666 142 V HN 0.618 nan 8.190 nan 0.000 0.456 143 G N -0.366 108.351 108.800 -0.138 0.000 2.450 143 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.220 143 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.220 143 G C 1.699 176.570 174.900 -0.049 0.000 1.130 143 G CA 1.054 46.099 45.100 -0.092 0.000 0.760 143 G HN 0.610 nan 8.290 nan 0.000 0.557 144 A N 0.042 122.841 122.820 -0.034 0.000 1.968 144 A HA 0.184 4.503 4.320 -0.002 0.000 0.217 144 A C 2.562 180.151 177.584 0.008 0.000 1.169 144 A CA 1.532 53.566 52.037 -0.006 0.000 0.638 144 A CB -0.354 18.648 19.000 0.004 0.000 0.812 144 A HN 0.240 nan 8.150 nan 0.000 0.446 145 V N -0.010 119.908 119.914 0.006 0.000 2.343 145 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 145 V C 3.029 179.117 176.094 -0.010 0.000 1.051 145 V CA 1.862 64.169 62.300 0.013 0.000 1.036 145 V CB -1.299 30.532 31.823 0.014 0.000 0.654 145 V HN 0.581 nan 8.190 nan 0.000 0.451 146 A N -0.272 122.529 122.820 -0.032 0.000 1.933 146 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 146 A C 2.309 179.889 177.584 -0.006 0.000 1.175 146 A CA 1.966 53.987 52.037 -0.025 0.000 0.628 146 A CB -0.445 18.528 19.000 -0.044 0.000 0.814 146 A HN 0.533 nan 8.150 nan 0.000 0.444 147 K N -0.910 119.487 120.400 -0.005 0.000 2.147 147 K HA -0.080 4.239 4.320 -0.002 0.000 0.205 147 K C 2.254 178.857 176.600 0.006 0.000 1.049 147 K CA 0.888 57.177 56.287 0.004 0.000 0.936 147 K CB -0.108 32.395 32.500 0.005 0.000 0.722 147 K HN 0.219 nan 8.250 nan 0.000 0.446 148 R N 0.825 121.329 120.500 0.007 0.000 2.096 148 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 148 R C 2.264 178.564 176.300 0.000 0.000 1.127 148 R CA 1.085 57.188 56.100 0.006 0.000 0.968 148 R CB -0.672 29.634 30.300 0.010 0.000 0.861 148 R HN 0.248 nan 8.270 nan 0.000 0.440 149 L N 0.516 121.738 121.223 -0.001 0.000 2.056 149 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 149 L C 2.432 179.301 176.870 -0.002 0.000 1.078 149 L CA 1.005 55.843 54.840 -0.003 0.000 0.749 149 L CB -0.385 41.675 42.059 0.002 0.000 0.901 149 L HN 0.118 nan 8.230 nan 0.000 0.433 150 L N -0.745 120.481 121.223 0.004 0.000 2.046 150 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 150 L C 2.881 179.751 176.870 0.000 0.000 1.077 150 L CA 1.148 55.992 54.840 0.007 0.000 0.747 150 L CB -0.881 41.187 42.059 0.016 0.000 0.896 150 L HN 0.248 nan 8.230 nan 0.000 0.432 151 A N -0.162 122.658 122.820 0.001 0.000 1.908 151 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 151 A C 2.160 179.740 177.584 -0.007 0.000 1.181 151 A CA 1.509 53.545 52.037 -0.001 0.000 0.627 151 A CB -0.396 18.605 19.000 0.002 0.000 0.818 151 A HN 0.378 nan 8.150 nan 0.000 0.445 152 E N -0.277 119.917 120.200 -0.010 0.000 2.333 152 E HA -0.085 4.264 4.350 -0.002 0.000 0.198 152 E C 1.066 177.650 176.600 -0.027 0.000 1.007 152 E CA 0.697 57.086 56.400 -0.017 0.000 0.845 152 E CB -0.181 29.508 29.700 -0.019 0.000 0.766 152 E HN 0.678 nan 8.360 nan 0.000 0.507 153 L N 1.190 122.396 121.223 -0.028 0.000 2.791 153 L HA 0.098 4.437 4.340 -0.002 0.000 0.239 153 L C -0.278 176.575 176.870 -0.028 0.000 1.203 153 L CA -0.301 54.514 54.840 -0.043 0.000 1.002 153 L CB -0.211 41.813 42.059 -0.059 0.000 1.295 153 L HN -0.109 nan 8.230 nan 0.000 0.504 157 I N 0.984 121.568 120.570 0.022 0.000 2.894 157 I HA 0.879 5.048 4.170 -0.002 0.000 0.302 157 I C -1.741 174.395 176.117 0.032 0.000 1.188 157 I CA -0.454 60.866 61.300 0.033 0.000 1.014 157 I CB 1.696 39.718 38.000 0.037 0.000 1.242 157 I HN 0.743 nan 8.210 nan 0.000 0.430 158 A N 4.110 126.957 122.820 0.045 0.000 2.602 158 A HA 0.772 5.091 4.320 -0.002 0.000 0.290 158 A C -1.900 175.738 177.584 0.091 0.000 1.114 158 A CA -0.642 51.425 52.037 0.049 0.000 0.683 158 A CB 1.873 20.885 19.000 0.020 0.000 1.281 158 A HN 0.864 nan 8.150 nan 0.000 0.416 159 N N -0.794 117.975 118.700 0.115 0.000 2.396 159 N HA 0.754 5.493 4.740 -0.002 0.000 0.275 159 N C -0.996 174.664 175.510 0.250 0.000 1.218 159 N CA -0.491 52.663 53.050 0.173 0.000 0.812 159 N CB 1.491 40.040 38.487 0.103 0.000 1.592 159 N HN 1.061 nan 8.380 nan 0.000 0.480 160 H N -2.114 116.971 119.070 0.026 0.000 3.017 160 H HA 0.610 5.165 4.556 -0.002 0.000 0.346 160 H C -1.577 173.758 175.328 0.012 0.000 1.286 160 H CA -1.411 54.653 56.048 0.026 0.000 1.120 160 H CB 0.978 30.758 29.762 0.031 0.000 1.860 160 H HN 0.323 nan 8.280 nan 0.000 0.542 161 V N 2.427 122.331 119.914 -0.017 0.000 2.498 161 V HA 0.101 4.220 4.120 -0.002 0.000 0.279 161 V C 1.120 177.131 176.094 -0.138 0.000 1.048 161 V CA 0.231 62.460 62.300 -0.118 0.000 0.967 161 V CB 1.198 32.985 31.823 -0.060 0.000 0.988 161 V HN 0.795 nan 8.190 nan 0.000 0.473 162 V N 2.994 122.791 119.914 -0.196 0.000 3.604 162 V HA 0.432 4.551 4.120 -0.002 0.000 0.277 162 V C 0.137 176.199 176.094 -0.053 0.000 1.399 162 V CA 0.051 62.268 62.300 -0.137 0.000 1.034 162 V CB 0.858 32.560 31.823 -0.202 0.000 0.824 162 V HN 0.465 nan 8.190 nan 0.000 0.439 163 V N 0.904 120.783 119.914 -0.059 0.000 2.655 163 V HA 0.497 4.616 4.120 -0.002 0.000 0.301 163 V C -1.524 174.582 176.094 0.020 0.000 1.082 163 V CA -0.367 61.929 62.300 -0.007 0.000 0.899 163 V CB 2.167 33.965 31.823 -0.042 0.000 1.014 163 V HN 0.338 nan 8.190 nan 0.000 0.429 164 F N 3.458 123.418 119.950 0.017 0.000 2.434 164 F HA 0.596 5.123 4.527 -0.001 0.000 0.367 164 F C 1.055 176.940 175.800 0.142 0.000 1.093 164 F CA 0.119 58.153 58.000 0.055 0.000 1.085 164 F CB 1.483 40.530 39.000 0.078 0.000 1.322 164 F HN 0.831 nan 8.300 nan 0.000 0.452 165 G N 3.268 112.317 108.800 0.415 0.000 2.323 165 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.292 165 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.292 165 G C 1.013 176.105 174.900 0.320 0.000 1.040 165 G CA 0.424 45.742 45.100 0.364 0.000 0.942 165 G HN 1.849 nan 8.290 nan 0.000 0.506 166 G N -1.450 107.452 108.800 0.169 0.000 2.195 166 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.246 166 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.246 166 G C 0.392 175.317 174.900 0.043 0.000 0.984 166 G CA 0.846 45.994 45.100 0.080 0.000 0.633 166 G HN 1.075 nan 8.290 nan 0.000 0.525 167 K N 1.754 122.201 120.400 0.078 0.000 2.284 167 K HA 0.396 4.715 4.320 -0.002 0.000 0.287 167 K C 0.047 176.676 176.600 0.049 0.000 1.081 167 K CA -0.193 56.106 56.287 0.019 0.000 0.910 167 K CB 0.768 33.261 32.500 -0.012 0.000 1.088 167 K HN 0.452 nan 8.250 nan 0.000 0.478 168 E N 3.193 123.402 120.200 0.015 0.000 2.289 168 E HA 0.117 4.466 4.350 -0.002 0.000 0.278 168 E C -0.106 176.508 176.600 0.023 0.000 1.032 168 E CA -0.545 55.863 56.400 0.014 0.000 0.854 168 E CB 0.829 30.526 29.700 -0.004 0.000 1.046 168 E HN 0.253 nan 8.360 nan 0.000 0.409 169 I N 3.624 124.215 120.570 0.035 0.000 2.395 169 I HA 0.026 4.195 4.170 -0.002 0.000 0.289 169 I C 0.229 176.373 176.117 0.044 0.000 1.023 169 I CA -0.768 60.561 61.300 0.048 0.000 1.350 169 I CB 0.647 38.692 38.000 0.074 0.000 1.409 169 I HN 0.470 nan 8.210 nan 0.000 0.507 170 D N 6.954 127.379 120.400 0.041 0.000 2.441 170 D HA 0.187 4.826 4.640 -0.002 0.000 0.221 170 D C -0.253 176.078 176.300 0.052 0.000 1.156 170 D CA -0.297 53.725 54.000 0.037 0.000 0.896 170 D CB 1.426 42.240 40.800 0.022 0.000 1.028 170 D HN 0.075 nan 8.370 nan 0.000 0.509 171 V N 3.308 123.262 119.914 0.067 0.000 2.406 171 V HA 0.175 4.294 4.120 -0.002 0.000 0.272 171 V C -1.834 174.291 176.094 0.053 0.000 1.043 171 V CA -1.492 60.859 62.300 0.084 0.000 0.915 171 V CB 0.741 32.654 31.823 0.150 0.000 0.988 171 V HN 0.375 nan 8.190 nan 0.000 0.466 172 P HA 0.128 nan 4.420 nan 0.000 0.264 172 P C 0.028 177.340 177.300 0.020 0.000 1.193 172 P CA 0.009 63.121 63.100 0.021 0.000 0.763 172 P CB 0.401 32.108 31.700 0.010 0.000 0.810 173 E N 2.046 122.258 120.200 0.020 0.000 2.418 173 E HA -0.002 4.347 4.350 -0.002 0.000 0.261 173 E C 0.189 176.796 176.600 0.012 0.000 1.070 173 E CA -0.027 56.385 56.400 0.020 0.000 0.931 173 E CB -0.201 29.511 29.700 0.019 0.000 0.954 173 E HN 0.386 nan 8.360 nan 0.000 0.439 174 N N 0.365 119.072 118.700 0.012 0.000 2.735 174 N HA -0.214 4.525 4.740 -0.002 0.000 0.248 174 N C -1.034 174.474 175.510 -0.003 0.000 1.083 174 N CA -0.126 52.928 53.050 0.006 0.000 0.703 174 N CB -1.144 37.346 38.487 0.005 0.000 1.005 174 N HN 0.321 nan 8.380 nan 0.000 0.550 175 L N 0.471 121.688 121.223 -0.010 0.000 2.395 175 L HA 0.310 4.649 4.340 -0.002 0.000 0.269 175 L C 1.556 178.411 176.870 -0.025 0.000 1.133 175 L CA -0.448 54.377 54.840 -0.025 0.000 0.812 175 L CB 0.726 42.755 42.059 -0.049 0.000 1.125 175 L HN 0.213 nan 8.230 nan 0.000 0.452 176 T N -1.105 113.434 114.554 -0.025 0.000 2.788 176 T HA 0.191 4.540 4.350 -0.002 0.000 0.280 176 T C 1.269 175.951 174.700 -0.030 0.000 0.984 176 T CA -0.888 61.200 62.100 -0.020 0.000 0.972 176 T CB 1.288 70.146 68.868 -0.016 0.000 1.039 176 T HN 0.247 nan 8.240 nan 0.000 0.530 177 V N 1.447 121.350 119.914 -0.019 0.000 2.343 177 V HA -0.129 3.990 4.120 -0.002 0.000 0.247 177 V C 3.141 179.220 176.094 -0.025 0.000 1.051 177 V CA 2.289 64.577 62.300 -0.020 0.000 1.036 177 V CB -1.692 30.130 31.823 -0.001 0.000 0.654 177 V HN 1.073 nan 8.190 nan 0.000 0.451 178 A N -0.473 122.336 122.820 -0.017 0.000 1.978 178 A HA -0.262 4.057 4.320 -0.002 0.000 0.220 178 A C 2.171 179.742 177.584 -0.023 0.000 1.170 178 A CA 2.036 54.063 52.037 -0.015 0.000 0.636 178 A CB -0.421 18.573 19.000 -0.010 0.000 0.810 178 A HN 0.648 nan 8.150 nan 0.000 0.448 179 E N -0.603 119.579 120.200 -0.031 0.000 2.158 179 E HA -0.022 4.327 4.350 -0.002 0.000 0.191 179 E C 1.797 178.362 176.600 -0.057 0.000 0.982 179 E CA 0.776 57.154 56.400 -0.036 0.000 0.823 179 E CB -0.177 29.503 29.700 -0.034 0.000 0.766 179 E HN 0.702 nan 8.360 nan 0.000 0.468 180 I N 1.301 121.818 120.570 -0.087 0.000 2.179 180 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 180 I C 2.514 178.576 176.117 -0.090 0.000 1.088 180 I CA 1.137 62.343 61.300 -0.157 0.000 1.357 180 I CB -0.161 37.689 38.000 -0.250 0.000 1.051 180 I HN -0.009 nan 8.210 nan 0.000 0.409 181 K N 0.758 121.129 120.400 -0.048 0.000 2.032 181 K HA -0.306 4.013 4.320 -0.002 0.000 0.209 181 K C 2.252 178.848 176.600 -0.006 0.000 1.048 181 K CA 1.963 58.242 56.287 -0.013 0.000 0.927 181 K CB -0.139 32.360 32.500 -0.002 0.000 0.712 181 K HN 0.265 nan 8.250 nan 0.000 0.441 182 Q N 0.237 120.030 119.800 -0.012 0.000 2.050 182 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 182 Q C 2.041 178.040 176.000 -0.002 0.000 0.980 182 Q CA 1.550 57.351 55.803 -0.004 0.000 0.840 182 Q CB 0.082 28.816 28.738 -0.007 0.000 0.898 182 Q HN 0.282 nan 8.270 nan 0.000 0.424 183 R N -0.229 120.265 120.500 -0.011 0.000 2.096 183 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 183 R C 2.300 178.609 176.300 0.014 0.000 1.127 183 R CA 1.027 57.125 56.100 -0.003 0.000 0.968 183 R CB -0.377 29.915 30.300 -0.014 0.000 0.861 183 R HN 0.294 nan 8.270 nan 0.000 0.440 184 A N 1.516 124.345 122.820 0.015 0.000 1.930 184 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 184 A C 2.339 179.953 177.584 0.050 0.000 1.175 184 A CA 1.520 53.587 52.037 0.050 0.000 0.627 184 A CB -0.467 18.575 19.000 0.071 0.000 0.815 184 A HN 0.371 nan 8.150 nan 0.000 0.443 185 A N -0.945 121.896 122.820 0.036 0.000 2.172 185 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 185 A C 1.884 179.489 177.584 0.034 0.000 1.154 185 A CA 1.380 53.438 52.037 0.036 0.000 0.701 185 A CB -0.387 18.628 19.000 0.027 0.000 0.789 185 A HN 0.652 nan 8.150 nan 0.000 0.465 186 Q N -0.579 119.239 119.800 0.029 0.000 2.403 186 Q HA 0.129 4.468 4.340 -0.002 0.000 0.203 186 Q C 0.488 176.505 176.000 0.030 0.000 0.932 186 Q CA 0.265 56.083 55.803 0.025 0.000 0.945 186 Q CB 0.263 29.012 28.738 0.017 0.000 1.045 186 Q HN 0.477 nan 8.270 nan 0.000 0.511 187 S N -0.423 115.303 115.700 0.043 0.000 2.501 187 S HA 0.181 4.650 4.470 -0.002 0.000 0.301 187 S C 0.350 174.989 174.600 0.065 0.000 1.096 187 S CA -0.610 57.619 58.200 0.048 0.000 1.063 187 S CB 1.318 64.555 63.200 0.063 0.000 1.042 187 S HN 0.165 nan 8.310 nan 0.000 0.494 188 E N 1.775 122.010 120.200 0.059 0.000 2.482 188 E HA 0.002 4.351 4.350 -0.002 0.000 0.196 188 E C 0.997 177.690 176.600 0.156 0.000 1.047 188 E CA 0.611 57.070 56.400 0.099 0.000 0.869 188 E CB 0.178 29.926 29.700 0.081 0.000 0.836 188 E HN 0.587 nan 8.360 nan 0.000 0.520 189 V N -3.935 116.071 119.914 0.152 0.000 3.253 189 V HA 0.249 4.367 4.120 -0.002 0.000 0.320 189 V C 0.378 176.624 176.094 0.254 0.000 1.442 189 V CA -0.494 61.970 62.300 0.274 0.000 1.097 189 V CB 0.420 32.404 31.823 0.269 0.000 1.008 189 V HN 0.012 nan 8.190 nan 0.000 0.463 190 S N 1.414 117.213 115.700 0.166 0.000 3.682 190 S HA -0.159 4.310 4.470 -0.002 0.000 0.354 190 S C 0.154 174.848 174.600 0.158 0.000 1.034 190 S CA 1.183 59.467 58.200 0.140 0.000 1.084 190 S CB -1.900 61.372 63.200 0.120 0.000 0.903 190 S HN 1.075 nan 8.310 nan 0.000 0.470 191 I N -2.415 118.245 120.570 0.149 0.000 2.525 191 I HA 0.639 4.808 4.170 -0.002 0.000 0.301 191 I C 1.418 177.608 176.117 0.122 0.000 0.992 191 I CA -1.177 60.217 61.300 0.156 0.000 1.162 191 I CB 1.632 39.719 38.000 0.145 0.000 1.332 191 I HN -0.017 nan 8.210 nan 0.000 0.458 192 V N 0.443 120.438 119.914 0.136 0.000 3.306 192 V HA 0.115 4.234 4.120 -0.002 0.000 0.264 192 V C 0.634 176.755 176.094 0.046 0.000 1.149 192 V CA 0.669 63.006 62.300 0.062 0.000 1.143 192 V CB -1.030 30.797 31.823 0.006 0.000 0.767 192 V HN 0.908 nan 8.190 nan 0.000 0.476 193 N N 1.095 119.830 118.700 0.059 0.000 2.479 193 N HA 0.270 5.009 4.740 -0.002 0.000 0.261 193 N C 0.371 175.900 175.510 0.032 0.000 0.979 193 N CA -0.257 52.816 53.050 0.038 0.000 0.930 193 N CB 1.644 40.156 38.487 0.041 0.000 1.172 193 N HN 0.406 nan 8.380 nan 0.000 0.499 194 Q N 1.630 121.441 119.800 0.018 0.000 2.415 194 Q HA 0.059 4.398 4.340 -0.002 0.000 0.206 194 Q C 0.350 176.349 176.000 -0.003 0.000 0.946 194 Q CA 0.326 56.134 55.803 0.009 0.000 0.951 194 Q CB 0.409 29.149 28.738 0.002 0.000 1.026 194 Q HN 0.698 nan 8.270 nan 0.000 0.510 195 E N 0.684 120.885 120.200 0.001 0.000 2.268 195 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 195 E C 1.138 177.729 176.600 -0.015 0.000 0.995 195 E CA 0.641 57.037 56.400 -0.007 0.000 0.836 195 E CB 0.193 29.890 29.700 -0.004 0.000 0.763 195 E HN 0.246 nan 8.360 nan 0.000 0.491 196 R N 0.427 120.921 120.500 -0.010 0.000 2.468 196 R HA 0.069 4.408 4.340 -0.002 0.000 0.280 196 R C 1.358 177.635 176.300 -0.037 0.000 0.963 196 R CA 0.024 56.110 56.100 -0.023 0.000 1.083 196 R CB 0.336 30.628 30.300 -0.013 0.000 1.200 196 R HN 0.102 nan 8.270 nan 0.000 0.541 197 E N 1.881 122.059 120.200 -0.036 0.000 2.058 197 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 197 E C 1.937 178.470 176.600 -0.112 0.000 0.997 197 E CA 1.625 57.987 56.400 -0.062 0.000 0.801 197 E CB 0.184 29.854 29.700 -0.051 0.000 0.746 197 E HN 0.102 nan 8.360 nan 0.000 0.450 198 Q N 0.563 120.306 119.800 -0.095 0.000 2.123 198 Q HA -0.146 4.193 4.340 -0.002 0.000 0.199 198 Q C 1.972 177.906 176.000 -0.109 0.000 0.966 198 Q CA 1.966 57.700 55.803 -0.115 0.000 0.845 198 Q CB -0.192 28.497 28.738 -0.082 0.000 0.907 198 Q HN 0.471 nan 8.270 nan 0.000 0.439 199 E N -0.416 119.735 120.200 -0.081 0.000 2.051 199 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 199 E C 1.664 178.226 176.600 -0.064 0.000 0.991 199 E CA 1.381 57.740 56.400 -0.068 0.000 0.799 199 E CB -0.082 29.577 29.700 -0.068 0.000 0.748 199 E HN 0.384 nan 8.360 nan 0.000 0.449 200 I N 1.593 122.106 120.570 -0.095 0.000 2.163 200 I HA -0.269 3.900 4.170 -0.002 0.000 0.243 200 I C 2.327 178.327 176.117 -0.195 0.000 1.085 200 I CA 1.462 62.675 61.300 -0.145 0.000 1.347 200 I CB -1.108 36.752 38.000 -0.233 0.000 1.044 200 I HN 0.149 nan 8.210 nan 0.000 0.408 201 K N 0.585 120.831 120.400 -0.257 0.000 2.063 201 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 201 K C 1.685 178.204 176.600 -0.136 0.000 1.048 201 K CA 1.672 57.727 56.287 -0.387 0.000 0.928 201 K CB -0.175 31.917 32.500 -0.680 0.000 0.713 201 K HN 0.311 nan 8.250 nan 0.000 0.442 202 D N -0.122 120.229 120.400 -0.082 0.000 2.178 202 D HA -0.159 4.480 4.640 -0.002 0.000 0.202 202 D C 1.607 177.952 176.300 0.074 0.000 0.974 202 D CA 0.877 54.878 54.000 0.002 0.000 0.841 202 D CB -0.291 40.505 40.800 -0.006 0.000 0.953 202 D HN 0.298 nan 8.370 nan 0.000 0.478 203 Y N 1.131 121.375 120.300 -0.093 0.000 2.181 203 Y HA -0.187 4.362 4.550 -0.002 0.000 0.288 203 Y C 2.227 178.087 175.900 -0.066 0.000 1.146 203 Y CA 0.906 58.956 58.100 -0.083 0.000 1.164 203 Y CB -0.037 38.350 38.460 -0.121 0.000 0.982 203 Y HN -0.135 nan 8.280 nan 0.000 0.515 204 I N 0.432 120.922 120.570 -0.133 0.000 2.163 204 I HA -0.366 3.803 4.170 -0.002 0.000 0.243 204 I C 1.902 177.976 176.117 -0.070 0.000 1.085 204 I CA 1.624 62.825 61.300 -0.164 0.000 1.347 204 I CB -0.528 37.468 38.000 -0.007 0.000 1.044 204 I HN 0.282 nan 8.210 nan 0.000 0.408 205 D N 0.270 120.697 120.400 0.045 0.000 2.123 205 D HA -0.247 4.392 4.640 -0.002 0.000 0.196 205 D C 2.075 178.372 176.300 -0.006 0.000 0.992 205 D CA 1.287 55.309 54.000 0.036 0.000 0.833 205 D CB -0.305 40.543 40.800 0.079 0.000 0.954 205 D HN 0.291 nan 8.370 nan 0.000 0.455 206 Q N 0.219 120.023 119.800 0.006 0.000 2.030 206 Q HA -0.116 4.222 4.340 -0.002 0.000 0.204 206 Q C 2.136 178.120 176.000 -0.027 0.000 0.986 206 Q CA 0.936 56.748 55.803 0.015 0.000 0.843 206 Q CB -0.296 28.494 28.738 0.087 0.000 0.904 206 Q HN 0.180 nan 8.270 nan 0.000 0.420 207 I N 0.867 121.375 120.570 -0.103 0.000 2.151 207 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 207 I C 2.276 178.333 176.117 -0.101 0.000 1.080 207 I CA 1.856 63.071 61.300 -0.143 0.000 1.339 207 I CB -1.165 36.666 38.000 -0.283 0.000 1.039 207 I HN 0.397 nan 8.210 nan 0.000 0.409 208 K N 1.275 121.611 120.400 -0.108 0.000 2.026 208 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 208 K C 2.377 178.933 176.600 -0.072 0.000 1.048 208 K CA 1.347 57.565 56.287 -0.116 0.000 0.929 208 K CB -0.052 32.371 32.500 -0.129 0.000 0.713 208 K HN 0.338 nan 8.250 nan 0.000 0.439 209 R N 0.517 120.991 120.500 -0.042 0.000 2.070 209 R HA -0.135 4.204 4.340 -0.002 0.000 0.232 209 R C 1.425 177.720 176.300 -0.008 0.000 1.138 209 R CA 1.748 57.838 56.100 -0.017 0.000 0.936 209 R CB -1.183 29.116 30.300 -0.002 0.000 0.839 209 R HN 0.153 nan 8.270 nan 0.000 0.429 210 D N 0.669 121.065 120.400 -0.007 0.000 2.397 210 D HA -0.089 4.550 4.640 -0.002 0.000 0.219 210 D C 1.114 177.417 176.300 0.005 0.000 0.975 210 D CA 1.753 55.755 54.000 0.003 0.000 0.940 210 D CB -0.427 40.377 40.800 0.006 0.000 0.884 210 D HN 0.720 nan 8.370 nan 0.000 0.505 211 G N 0.685 109.482 108.800 -0.005 0.000 2.160 211 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.251 211 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.251 211 G C 0.142 175.050 174.900 0.014 0.000 1.008 211 G CA 0.509 45.617 45.100 0.014 0.000 0.724 211 G HN 0.379 nan 8.290 nan 0.000 0.514 212 D N -0.523 119.867 120.400 -0.017 0.000 2.627 212 D HA 0.812 5.451 4.640 -0.002 0.000 0.259 212 D C 0.876 177.152 176.300 -0.040 0.000 1.164 212 D CA 0.759 54.752 54.000 -0.012 0.000 1.087 212 D CB 1.645 42.438 40.800 -0.011 0.000 1.217 212 D HN 0.538 nan 8.370 nan 0.000 0.630 213 T N -2.040 112.495 114.554 -0.032 0.000 2.841 213 T HA 0.715 5.064 4.350 -0.002 0.000 0.296 213 T C -0.300 174.375 174.700 -0.041 0.000 1.166 213 T CA -0.807 61.268 62.100 -0.041 0.000 1.007 213 T CB 1.180 70.041 68.868 -0.011 0.000 1.253 213 T HN 0.436 nan 8.240 nan 0.000 0.511 214 I N -1.873 118.678 120.570 -0.031 0.000 2.894 214 I HA 0.896 5.065 4.170 -0.002 0.000 0.302 214 I C 0.163 176.288 176.117 0.014 0.000 1.188 214 I CA -1.225 60.074 61.300 -0.003 0.000 1.014 214 I CB 1.824 39.814 38.000 -0.016 0.000 1.242 214 I HN 0.933 nan 8.210 nan 0.000 0.430 215 G N 1.660 110.449 108.800 -0.019 0.000 3.194 215 G HA2 0.924 4.883 3.960 -0.002 0.000 0.160 215 G HA3 0.924 4.883 3.960 -0.002 0.000 0.160 215 G C -0.275 174.529 174.900 -0.161 0.000 1.267 215 G CA -0.577 44.454 45.100 -0.114 0.000 0.962 215 G HN 1.326 nan 8.290 nan 0.000 0.612 216 G N -2.679 105.981 108.800 -0.233 0.000 2.344 216 G HA2 0.474 4.433 3.960 -0.002 0.000 0.282 216 G HA3 0.474 4.433 3.960 -0.002 0.000 0.282 216 G C -2.114 172.618 174.900 -0.281 0.000 1.281 216 G CA 0.137 45.092 45.100 -0.243 0.000 0.877 216 G HN 1.211 nan 8.290 nan 0.000 0.494 217 V N 0.762 120.529 119.914 -0.246 0.000 2.525 217 V HA 0.667 4.786 4.120 -0.002 0.000 0.299 217 V C 0.239 176.207 176.094 -0.211 0.000 1.034 217 V CA -0.515 61.654 62.300 -0.217 0.000 0.863 217 V CB 1.184 32.919 31.823 -0.148 0.000 0.999 217 V HN 1.421 nan 8.190 nan 0.000 0.423 218 V N 1.648 121.457 119.914 -0.174 0.000 2.667 218 V HA 0.793 4.912 4.120 -0.002 0.000 0.308 218 V C -0.462 175.577 176.094 -0.091 0.000 1.048 218 V CA -0.637 61.587 62.300 -0.127 0.000 0.928 218 V CB 1.877 33.677 31.823 -0.040 0.000 1.004 218 V HN 0.960 nan 8.190 nan 0.000 0.444 219 E N 1.769 121.880 120.200 -0.149 0.000 2.210 219 E HA 0.617 4.966 4.350 -0.002 0.000 0.266 219 E C -1.000 175.628 176.600 0.047 0.000 0.883 219 E CA -0.527 55.820 56.400 -0.088 0.000 0.761 219 E CB 2.103 31.676 29.700 -0.212 0.000 1.156 219 E HN 0.885 nan 8.360 nan 0.000 0.412 220 T N 2.811 117.409 114.554 0.073 0.000 2.823 220 T HA 0.453 4.802 4.350 -0.002 0.000 0.279 220 T C -0.932 173.839 174.700 0.119 0.000 0.998 220 T CA -0.549 61.614 62.100 0.105 0.000 0.994 220 T CB 1.341 70.254 68.868 0.076 0.000 0.960 220 T HN 0.244 nan 8.240 nan 0.000 0.448 221 V N 3.427 123.412 119.914 0.119 0.000 2.540 221 V HA 0.610 4.729 4.120 -0.002 0.000 0.302 221 V C -0.472 175.668 176.094 0.076 0.000 1.035 221 V CA -0.794 61.566 62.300 0.101 0.000 0.873 221 V CB 1.943 33.817 31.823 0.085 0.000 0.992 221 V HN 0.702 nan 8.190 nan 0.000 0.428 222 V N 3.076 123.033 119.914 0.071 0.000 2.540 222 V HA 0.877 4.996 4.120 -0.002 0.000 0.302 222 V C 0.560 176.674 176.094 0.033 0.000 1.035 222 V CA -0.240 62.092 62.300 0.053 0.000 0.873 222 V CB 1.723 33.585 31.823 0.065 0.000 0.992 222 V HN 0.994 nan 8.190 nan 0.000 0.428 223 G N 1.512 110.326 108.800 0.023 0.000 2.511 223 G HA2 0.597 4.556 3.960 -0.002 0.000 0.318 223 G HA3 0.597 4.556 3.960 -0.002 0.000 0.318 223 G C 0.632 175.539 174.900 0.011 0.000 1.210 223 G CA -0.272 44.836 45.100 0.013 0.000 0.969 223 G HN 1.706 nan 8.290 nan 0.000 0.484 224 G N -1.419 107.385 108.800 0.007 0.000 2.198 224 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.260 224 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.260 224 G C 0.265 175.174 174.900 0.016 0.000 1.025 224 G CA 0.211 45.316 45.100 0.008 0.000 0.769 224 G HN 1.173 nan 8.290 nan 0.000 0.507 225 V N 1.484 121.407 119.914 0.013 0.000 2.521 225 V HA 0.295 4.414 4.120 -0.002 0.000 0.286 225 V C -0.923 175.200 176.094 0.048 0.000 1.034 225 V CA -0.954 61.359 62.300 0.022 0.000 1.045 225 V CB 1.138 32.951 31.823 -0.016 0.000 0.974 225 V HN 0.222 nan 8.190 nan 0.000 0.480 226 P HA 0.117 nan 4.420 nan 0.000 0.269 226 P C -0.538 176.866 177.300 0.173 0.000 1.215 226 P CA -0.097 63.111 63.100 0.180 0.000 0.780 226 P CB 0.444 32.300 31.700 0.260 0.000 0.898 227 V N 1.780 121.828 119.914 0.224 0.000 2.607 227 V HA 0.482 4.601 4.120 -0.002 0.000 0.289 227 V C 1.327 177.556 176.094 0.226 0.000 1.053 227 V CA 1.013 63.410 62.300 0.163 0.000 0.996 227 V CB 0.312 32.200 31.823 0.108 0.000 0.995 227 V HN 0.975 nan 8.190 nan 0.000 0.476 228 G N 3.865 112.729 108.800 0.107 0.000 2.132 228 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.234 228 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.234 228 G C -0.215 174.687 174.900 0.005 0.000 0.989 228 G CA -0.151 44.996 45.100 0.078 0.000 0.676 228 G HN 0.549 nan 8.290 nan 0.000 0.522 229 L N 0.578 121.812 121.223 0.020 0.000 2.331 229 L HA 0.609 4.948 4.340 -0.002 0.000 0.278 229 L C 1.199 178.087 176.870 0.030 0.000 1.106 229 L CA 0.677 55.510 54.840 -0.011 0.000 0.824 229 L CB 1.195 43.279 42.059 0.042 0.000 1.142 229 L HN 1.176 nan 8.230 nan 0.000 0.443 230 G N 2.092 110.880 108.800 -0.020 0.000 2.663 230 G HA2 0.016 3.975 3.960 -0.002 0.000 0.686 230 G HA3 0.016 3.975 3.960 -0.002 0.000 0.686 230 G C -0.931 173.934 174.900 -0.059 0.000 1.288 230 G CA -0.260 44.833 45.100 -0.011 0.000 0.836 230 G HN 0.768 nan 8.290 nan 0.000 0.584 231 S N -1.375 114.267 115.700 -0.097 0.000 2.579 231 S HA 0.684 5.153 4.470 -0.002 0.000 0.272 231 S C 0.454 174.954 174.600 -0.167 0.000 1.141 231 S CA 0.343 58.431 58.200 -0.187 0.000 0.843 231 S CB 1.197 64.216 63.200 -0.301 0.000 1.122 231 S HN 1.884 nan 8.310 nan 0.000 0.468 232 Y N 2.032 122.314 120.300 -0.030 0.000 2.482 232 Y HA 0.277 4.827 4.550 -0.001 0.000 0.270 232 Y C 1.697 177.588 175.900 -0.014 0.000 1.152 232 Y CA 0.533 58.623 58.100 -0.017 0.000 1.292 232 Y CB -1.041 37.414 38.460 -0.008 0.000 1.070 232 Y HN 0.361 nan 8.280 nan 0.000 0.528 233 V N -1.384 118.227 119.914 -0.506 0.000 2.759 233 V HA -0.065 4.054 4.120 -0.002 0.000 0.256 233 V C 0.463 176.508 176.094 -0.081 0.000 1.080 233 V CA 1.336 63.481 62.300 -0.258 0.000 1.101 233 V CB -0.612 31.009 31.823 -0.337 0.000 0.698 233 V HN 0.448 nan 8.190 nan 0.000 0.477 234 Q N -0.517 119.224 119.800 -0.098 0.000 2.377 234 Q HA 0.311 4.650 4.340 -0.002 0.000 0.279 234 Q C 0.144 176.094 176.000 -0.082 0.000 1.049 234 Q CA -0.383 55.383 55.803 -0.061 0.000 0.825 234 Q CB 1.247 29.902 28.738 -0.139 0.000 1.401 234 Q HN 0.448 nan 8.270 nan 0.000 0.404 235 W N 2.672 123.955 121.300 -0.028 0.000 2.338 235 W HA -0.117 4.541 4.660 -0.004 0.000 0.304 235 W C 0.284 176.778 176.519 -0.043 0.000 1.212 235 W CA 1.934 59.261 57.345 -0.030 0.000 1.264 235 W CB -0.600 28.845 29.460 -0.024 0.000 1.142 235 W HN 0.792 nan 8.180 nan 0.000 0.512 236 D N 0.281 119.866 120.400 -1.358 0.000 2.338 236 D HA -0.059 4.580 4.640 -0.002 0.000 0.239 236 D C 1.590 177.546 176.300 -0.572 0.000 1.095 236 D CA 0.281 53.526 54.000 -1.258 0.000 0.888 236 D CB -0.700 39.093 40.800 -1.678 0.000 0.899 236 D HN 0.269 nan 8.370 nan 0.000 0.525 237 R N -0.124 120.145 120.500 -0.386 0.000 2.362 237 R HA 0.160 4.499 4.340 -0.002 0.000 0.227 237 R C 0.199 176.396 176.300 -0.171 0.000 0.905 237 R CA -0.299 55.650 56.100 -0.252 0.000 1.067 237 R CB 0.623 30.784 30.300 -0.232 0.000 1.078 237 R HN 0.067 nan 8.270 nan 0.000 0.516 238 K N 1.442 121.754 120.400 -0.147 0.000 2.379 238 K HA -0.006 4.313 4.320 -0.002 0.000 0.284 238 K C 0.804 177.320 176.600 -0.140 0.000 1.044 238 K CA -0.210 56.014 56.287 -0.106 0.000 0.974 238 K CB 1.038 33.493 32.500 -0.076 0.000 0.962 238 K HN -0.085 nan 8.250 nan 0.000 0.474 239 L N 4.106 125.258 121.223 -0.117 0.000 2.179 239 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 239 L C 1.496 178.137 176.870 -0.382 0.000 1.096 239 L CA 1.776 56.554 54.840 -0.104 0.000 0.779 239 L CB -0.381 41.769 42.059 0.153 0.000 0.922 239 L HN 0.749 nan 8.230 nan 0.000 0.443 240 D N -0.088 119.766 120.400 -0.911 0.000 2.117 240 D HA -0.206 4.433 4.640 -0.002 0.000 0.197 240 D C 1.968 177.903 176.300 -0.609 0.000 0.987 240 D CA 1.464 54.607 54.000 -1.429 0.000 0.829 240 D CB -0.707 38.912 40.800 -1.968 0.000 0.961 240 D HN 0.368 nan 8.370 nan 0.000 0.460 241 A N 0.718 123.319 122.820 -0.364 0.000 1.930 241 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 241 A C 2.341 179.911 177.584 -0.024 0.000 1.175 241 A CA 1.312 53.284 52.037 -0.109 0.000 0.627 241 A CB -0.528 18.455 19.000 -0.028 0.000 0.815 241 A HN 0.138 nan 8.150 nan 0.000 0.443 242 R N -0.564 119.899 120.500 -0.061 0.000 2.081 242 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 242 R C 2.002 178.326 176.300 0.039 0.000 1.131 242 R CA 1.481 57.572 56.100 -0.015 0.000 0.960 242 R CB -0.529 29.751 30.300 -0.034 0.000 0.856 242 R HN 0.492 nan 8.270 nan 0.000 0.436 243 L N 0.162 121.424 121.223 0.065 0.000 2.083 243 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 243 L C 2.668 179.647 176.870 0.182 0.000 1.083 243 L CA 1.190 56.124 54.840 0.156 0.000 0.752 243 L CB -0.558 41.677 42.059 0.293 0.000 0.899 243 L HN 0.260 nan 8.230 nan 0.000 0.433 244 A N -0.349 122.618 122.820 0.245 0.000 1.883 244 A HA -0.317 4.002 4.320 -0.002 0.000 0.217 244 A C 2.285 179.940 177.584 0.119 0.000 1.186 244 A CA 2.096 54.266 52.037 0.221 0.000 0.624 244 A CB -0.670 18.491 19.000 0.268 0.000 0.822 244 A HN 0.519 nan 8.150 nan 0.000 0.444 245 Q N -0.528 119.329 119.800 0.095 0.000 2.030 245 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 245 Q C 2.197 178.222 176.000 0.041 0.000 0.986 245 Q CA 1.921 57.764 55.803 0.068 0.000 0.843 245 Q CB -0.407 28.367 28.738 0.061 0.000 0.904 245 Q HN 0.574 nan 8.270 nan 0.000 0.420 246 A N 0.080 122.923 122.820 0.039 0.000 1.940 246 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 246 A C 2.216 179.771 177.584 -0.049 0.000 1.176 246 A CA 1.688 53.732 52.037 0.012 0.000 0.631 246 A CB -0.742 18.280 19.000 0.036 0.000 0.814 246 A HN 0.333 nan 8.150 nan 0.000 0.446 247 V N -0.616 119.271 119.914 -0.044 0.000 2.307 247 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 247 V C 2.495 178.497 176.094 -0.152 0.000 1.045 247 V CA 1.881 64.097 62.300 -0.141 0.000 1.024 247 V CB -0.628 31.160 31.823 -0.058 0.000 0.651 247 V HN 0.358 nan 8.190 nan 0.000 0.449 248 V N 1.062 120.974 119.914 -0.003 0.000 2.759 248 V HA -0.164 3.955 4.120 -0.002 0.000 0.256 248 V C 2.605 178.708 176.094 0.015 0.000 1.080 248 V CA 1.823 64.158 62.300 0.058 0.000 1.101 248 V CB -0.582 31.294 31.823 0.088 0.000 0.698 248 V HN 0.765 nan 8.190 nan 0.000 0.477 249 S N -0.320 115.364 115.700 -0.026 0.000 2.507 249 S HA 0.024 4.492 4.470 -0.002 0.000 0.235 249 S C 0.759 175.317 174.600 -0.070 0.000 0.988 249 S CA 0.281 58.465 58.200 -0.027 0.000 0.944 249 S CB -0.735 62.455 63.200 -0.018 0.000 0.762 249 S HN 0.515 nan 8.310 nan 0.000 0.526 250 I N 2.910 123.363 120.570 -0.194 0.000 2.556 250 I HA 0.086 4.255 4.170 -0.002 0.000 0.284 250 I C 0.033 176.131 176.117 -0.032 0.000 1.114 250 I CA -0.551 60.593 61.300 -0.261 0.000 1.418 250 I CB 0.037 37.558 38.000 -0.798 0.000 1.394 250 I HN 0.084 nan 8.210 nan 0.000 0.552 251 N N 5.419 124.131 118.700 0.020 0.000 2.217 251 N HA 0.102 4.841 4.740 -0.002 0.000 0.268 251 N C 0.782 176.399 175.510 0.178 0.000 1.290 251 N CA 1.236 54.325 53.050 0.066 0.000 0.831 251 N CB 0.350 38.858 38.487 0.036 0.000 1.057 251 N HN 0.849 nan 8.380 nan 0.000 0.481 252 A N 0.825 123.713 122.820 0.113 0.000 3.384 252 A HA -0.233 4.086 4.320 -0.002 0.000 0.260 252 A C -0.080 177.577 177.584 0.121 0.000 1.168 252 A CA 0.356 52.441 52.037 0.080 0.000 1.253 252 A CB -2.385 16.630 19.000 0.025 0.000 1.122 252 A HN 0.436 nan 8.150 nan 0.000 0.934 253 F N 0.410 120.337 119.950 -0.039 0.000 2.427 253 F HA 0.544 5.070 4.527 -0.001 0.000 0.352 253 F C 1.433 177.218 175.800 -0.025 0.000 1.100 253 F CA -0.017 57.962 58.000 -0.034 0.000 1.191 253 F CB 1.018 40.000 39.000 -0.029 0.000 1.128 253 F HN -0.006 nan 8.300 nan 0.000 0.533 254 K N 1.811 122.253 120.400 0.071 0.000 2.413 254 K HA 0.408 4.727 4.320 -0.002 0.000 0.204 254 K C 0.319 176.944 176.600 0.041 0.000 1.041 254 K CA 0.022 56.331 56.287 0.037 0.000 1.082 254 K CB 1.012 33.499 32.500 -0.023 0.000 0.871 254 K HN 0.791 nan 8.250 nan 0.000 0.535 255 G N -0.132 108.715 108.800 0.079 0.000 2.489 255 G HA2 0.426 4.384 3.960 -0.002 0.000 0.291 255 G HA3 0.426 4.384 3.960 -0.002 0.000 0.291 255 G C -1.958 173.016 174.900 0.124 0.000 1.487 255 G CA -0.451 44.703 45.100 0.091 0.000 0.795 255 G HN -0.085 nan 8.290 nan 0.000 0.513 256 V N -0.016 119.982 119.914 0.141 0.000 3.048 256 V HA 0.911 5.030 4.120 -0.002 0.000 0.303 256 V C -1.291 174.828 176.094 0.041 0.000 1.214 256 V CA -0.326 62.003 62.300 0.049 0.000 0.984 256 V CB 2.011 33.842 31.823 0.012 0.000 1.054 256 V HN 1.315 nan 8.190 nan 0.000 0.430 257 E N 4.447 124.554 120.200 -0.155 0.000 2.413 257 E HA 0.612 4.961 4.350 -0.002 0.000 0.277 257 E C -2.108 174.262 176.600 -0.383 0.000 0.958 257 E CA -0.810 55.544 56.400 -0.076 0.000 0.779 257 E CB 2.329 32.132 29.700 0.172 0.000 1.278 257 E HN 0.398 nan 8.360 nan 0.000 0.456 258 F N 0.695 120.693 119.950 0.080 0.000 2.507 258 F HA 0.595 5.120 4.527 -0.002 0.000 0.325 258 F C 1.152 177.018 175.800 0.110 0.000 1.116 258 F CA 0.529 58.596 58.000 0.112 0.000 0.930 258 F CB 1.994 41.060 39.000 0.110 0.000 1.146 258 F HN 0.948 nan 8.300 nan 0.000 0.447 259 G N 2.525 111.486 108.800 0.268 0.000 2.591 259 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.298 259 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.298 259 G C 1.015 175.997 174.900 0.138 0.000 1.195 259 G CA 0.369 45.583 45.100 0.189 0.000 0.989 259 G HN 0.667 nan 8.290 nan 0.000 0.551 260 L N 2.185 123.481 121.223 0.122 0.000 2.127 260 L HA 0.191 4.530 4.340 -0.002 0.000 0.211 260 L C 2.512 179.451 176.870 0.115 0.000 1.089 260 L CA 1.923 56.825 54.840 0.103 0.000 0.757 260 L CB -1.197 40.918 42.059 0.093 0.000 0.899 260 L HN 1.978 nan 8.230 nan 0.000 0.434 261 G N -0.501 108.371 108.800 0.121 0.000 2.547 261 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.271 261 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.271 261 G C 0.391 175.330 174.900 0.065 0.000 1.209 261 G CA 0.425 45.592 45.100 0.111 0.000 0.959 261 G HN 0.134 nan 8.290 nan 0.000 0.563 262 F N 1.358 121.369 119.950 0.102 0.000 2.202 262 F HA -0.000 4.525 4.527 -0.002 0.000 0.301 262 F C 2.660 178.585 175.800 0.207 0.000 1.082 262 F CA 2.233 60.321 58.000 0.145 0.000 1.313 262 F CB -0.075 39.000 39.000 0.124 0.000 1.024 262 F HN 0.640 nan 8.300 nan 0.000 0.495 263 E N 0.405 120.755 120.200 0.250 0.000 2.333 263 E HA -0.195 4.154 4.350 -0.002 0.000 0.198 263 E C 2.170 178.907 176.600 0.229 0.000 1.007 263 E CA 0.721 57.227 56.400 0.176 0.000 0.845 263 E CB -0.096 29.636 29.700 0.055 0.000 0.766 263 E HN 0.372 nan 8.360 nan 0.000 0.507 264 A N 0.472 123.391 122.820 0.165 0.000 2.067 264 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 264 A C 2.209 179.865 177.584 0.120 0.000 1.158 264 A CA 1.152 53.259 52.037 0.117 0.000 0.661 264 A CB -0.616 18.422 19.000 0.063 0.000 0.801 264 A HN 0.383 nan 8.150 nan 0.000 0.452 265 G N -2.755 106.145 108.800 0.168 0.000 2.848 265 G HA2 0.094 4.053 3.960 -0.002 0.000 0.208 265 G HA3 0.094 4.053 3.960 -0.002 0.000 0.208 265 G C 0.703 175.587 174.900 -0.027 0.000 1.152 265 G CA 0.532 45.660 45.100 0.047 0.000 0.789 265 G HN 0.558 nan 8.290 nan 0.000 0.531 266 Y N -0.332 119.996 120.300 0.047 0.000 2.557 266 Y HA 0.432 4.981 4.550 -0.002 0.000 0.247 266 Y C 1.315 177.235 175.900 0.035 0.000 1.164 266 Y CA -0.639 57.487 58.100 0.044 0.000 1.218 266 Y CB 0.536 39.028 38.460 0.053 0.000 1.210 266 Y HN -0.041 nan 8.280 nan 0.000 0.529 267 R N -0.084 120.507 120.500 0.151 0.000 2.930 267 R HA 0.531 4.870 4.340 -0.002 0.000 0.257 267 R C -0.623 175.713 176.300 0.060 0.000 1.107 267 R CA -1.208 54.953 56.100 0.100 0.000 0.999 267 R CB 1.823 32.179 30.300 0.094 0.000 1.209 267 R HN -0.036 nan 8.270 nan 0.000 0.486 268 K N -0.472 119.957 120.400 0.049 0.000 2.087 268 K HA 0.263 4.582 4.320 -0.002 0.000 0.255 268 K C 1.311 177.930 176.600 0.031 0.000 0.988 268 K CA -0.243 56.064 56.287 0.033 0.000 0.915 268 K CB 0.999 33.517 32.500 0.029 0.000 1.043 268 K HN 0.741 nan 8.250 nan 0.000 0.457 269 G N 0.577 109.391 108.800 0.023 0.000 2.513 269 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.219 269 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.219 269 G C 1.453 176.369 174.900 0.026 0.000 1.160 269 G CA 1.525 46.638 45.100 0.022 0.000 0.767 269 G HN 0.670 nan 8.290 nan 0.000 0.571 270 S N -0.073 115.642 115.700 0.025 0.000 2.465 270 S HA -0.104 4.365 4.470 -0.002 0.000 0.241 270 S C 1.924 176.543 174.600 0.031 0.000 1.000 270 S CA 1.558 59.773 58.200 0.026 0.000 0.964 270 S CB -0.186 63.028 63.200 0.023 0.000 0.763 270 S HN 0.595 nan 8.310 nan 0.000 0.512 271 Q N 0.273 120.094 119.800 0.035 0.000 2.247 271 Q HA 0.412 4.751 4.340 -0.002 0.000 0.204 271 Q C -0.227 175.800 176.000 0.045 0.000 0.872 271 Q CA -0.172 55.654 55.803 0.039 0.000 0.951 271 Q CB 0.830 29.593 28.738 0.043 0.000 1.099 271 Q HN 0.405 nan 8.270 nan 0.000 0.501 275 E N 1.042 121.273 120.200 0.052 0.000 2.422 275 E HA 0.266 4.615 4.350 -0.002 0.000 0.260 275 E C 0.241 176.888 176.600 0.079 0.000 1.108 275 E CA -0.011 56.424 56.400 0.059 0.000 0.943 275 E CB 1.347 31.080 29.700 0.055 0.000 0.961 275 E HN 0.342 nan 8.360 nan 0.000 0.443 276 I N 3.088 123.717 120.570 0.098 0.000 2.321 276 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 276 I C -0.226 176.001 176.117 0.184 0.000 0.998 276 I CA -0.222 61.169 61.300 0.152 0.000 1.227 276 I CB 0.435 38.532 38.000 0.162 0.000 1.368 276 I HN 0.195 nan 8.210 nan 0.000 0.466 277 L N 5.301 126.643 121.223 0.199 0.000 2.303 277 L HA 0.628 4.967 4.340 -0.002 0.000 0.266 277 L C -1.236 175.763 176.870 0.215 0.000 1.011 277 L CA -0.740 54.204 54.840 0.173 0.000 0.818 277 L CB 2.330 44.445 42.059 0.092 0.000 1.326 277 L HN 0.596 nan 8.230 nan 0.000 0.435 278 W N 0.761 122.012 121.300 -0.081 0.000 3.296 278 W HA 0.599 5.258 4.660 -0.002 0.000 0.314 278 W C -1.183 175.234 176.519 -0.170 0.000 1.238 278 W CA -0.331 56.862 57.345 -0.253 0.000 1.193 278 W CB 1.965 31.141 29.460 -0.473 0.000 1.383 278 W HN 0.537 nan 8.180 nan 0.000 0.545 279 S N 2.939 117.925 115.700 -1.190 0.000 2.556 279 S HA 0.333 4.802 4.470 -0.002 0.000 0.271 279 S C 0.201 173.801 174.600 -1.666 0.000 1.135 279 S CA -0.605 56.993 58.200 -1.004 0.000 0.858 279 S CB 2.050 64.961 63.200 -0.481 0.000 1.114 279 S HN 0.702 nan 8.310 nan 0.000 0.468 280 K N 1.067 120.808 120.400 -1.098 0.000 2.148 280 K HA -0.013 4.306 4.320 -0.002 0.000 0.204 280 K C 1.062 177.391 176.600 -0.451 0.000 1.050 280 K CA 1.633 57.501 56.287 -0.697 0.000 0.942 280 K CB -0.335 32.053 32.500 -0.187 0.000 0.724 280 K HN 0.578 nan 8.250 nan 0.000 0.446 281 E N 1.142 121.112 120.200 -0.383 0.000 2.107 281 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 281 E C 0.947 177.397 176.600 -0.250 0.000 0.982 281 E CA 1.322 57.575 56.400 -0.244 0.000 0.809 281 E CB 0.109 29.702 29.700 -0.179 0.000 0.756 281 E HN 0.398 nan 8.360 nan 0.000 0.459 282 D N -1.165 119.032 120.400 -0.338 0.000 2.500 282 D HA 0.219 4.858 4.640 -0.002 0.000 0.217 282 D C 0.909 177.031 176.300 -0.297 0.000 1.159 282 D CA 0.724 54.571 54.000 -0.255 0.000 0.828 282 D CB 0.926 41.610 40.800 -0.194 0.000 1.039 282 D HN 0.164 nan 8.370 nan 0.000 0.512 283 G N 0.950 109.415 108.800 -0.558 0.000 2.553 283 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.242 283 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.242 283 G C -0.663 173.976 174.900 -0.435 0.000 1.277 283 G CA -0.709 44.107 45.100 -0.473 0.000 0.910 283 G HN 0.173 nan 8.290 nan 0.000 0.576 284 Y N 1.876 122.221 120.300 0.075 0.000 2.359 284 Y HA 0.503 5.052 4.550 -0.001 0.000 0.330 284 Y C 1.508 177.434 175.900 0.044 0.000 1.143 284 Y CA 0.771 58.960 58.100 0.148 0.000 1.318 284 Y CB 1.427 40.014 38.460 0.211 0.000 1.234 284 Y HN 0.988 nan 8.280 nan 0.000 0.522 285 T N 0.441 115.111 114.554 0.194 0.000 2.654 285 T HA 0.720 5.069 4.350 -0.002 0.000 0.289 285 T C -0.882 173.890 174.700 0.119 0.000 1.062 285 T CA -1.379 60.785 62.100 0.107 0.000 1.041 285 T CB 1.916 70.802 68.868 0.031 0.000 1.417 285 T HN 0.344 nan 8.240 nan 0.000 0.510 286 R N 0.092 120.637 120.500 0.076 0.000 2.686 286 R HA 0.509 4.848 4.340 -0.002 0.000 0.283 286 R C 0.968 177.300 176.300 0.053 0.000 0.978 286 R CA -0.904 55.238 56.100 0.071 0.000 0.897 286 R CB 1.868 32.203 30.300 0.057 0.000 1.192 286 R HN 0.821 nan 8.270 nan 0.000 0.457 287 R N 0.342 120.874 120.500 0.054 0.000 2.092 287 R HA -0.044 4.295 4.340 -0.002 0.000 0.231 287 R C 0.208 176.530 176.300 0.037 0.000 1.119 287 R CA 1.699 57.824 56.100 0.042 0.000 0.970 287 R CB 0.317 30.643 30.300 0.043 0.000 0.864 287 R HN 0.764 nan 8.270 nan 0.000 0.440 288 T N -3.342 111.237 114.554 0.041 0.000 2.864 288 T HA 0.257 4.606 4.350 -0.002 0.000 0.289 288 T C -0.432 174.295 174.700 0.045 0.000 1.082 288 T CA -0.928 61.197 62.100 0.041 0.000 1.009 288 T CB 1.538 70.432 68.868 0.042 0.000 1.234 288 T HN -0.046 nan 8.240 nan 0.000 0.526 289 N N -0.282 118.448 118.700 0.049 0.000 2.571 289 N HA 0.237 4.976 4.740 -0.002 0.000 0.298 289 N C 0.557 176.110 175.510 0.072 0.000 1.671 289 N CA -0.462 52.622 53.050 0.056 0.000 0.900 289 N CB -0.315 38.202 38.487 0.050 0.000 1.365 289 N HN 0.494 nan 8.380 nan 0.000 0.493 290 N N 0.095 118.837 118.700 0.070 0.000 2.205 290 N HA -0.089 4.650 4.740 -0.002 0.000 0.186 290 N C 1.060 176.631 175.510 0.102 0.000 1.015 290 N CA 0.953 54.051 53.050 0.080 0.000 0.862 290 N CB 0.210 38.738 38.487 0.068 0.000 0.986 290 N HN 0.489 nan 8.380 nan 0.000 0.429 291 L N -0.074 121.211 121.223 0.102 0.000 2.599 291 L HA 0.160 4.499 4.340 -0.002 0.000 0.230 291 L C 1.031 178.019 176.870 0.196 0.000 1.141 291 L CA 0.007 54.926 54.840 0.133 0.000 0.877 291 L CB -0.485 41.638 42.059 0.106 0.000 1.009 291 L HN 0.108 nan 8.230 nan 0.000 0.447 292 G N 0.631 109.533 108.800 0.171 0.000 2.305 292 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.287 292 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.287 292 G C 0.965 175.973 174.900 0.181 0.000 1.036 292 G CA 0.439 45.669 45.100 0.216 0.000 0.887 292 G HN 0.688 nan 8.290 nan 0.000 0.505 293 G N -2.545 106.268 108.800 0.021 0.000 2.176 293 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.253 293 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.253 293 G C 0.177 174.776 174.900 -0.503 0.000 0.979 293 G CA 0.431 45.395 45.100 -0.227 0.000 0.641 293 G HN 1.335 nan 8.290 nan 0.000 0.530 294 F N 0.703 120.672 119.950 0.031 0.000 2.529 294 F HA 0.641 5.167 4.527 -0.002 0.000 0.320 294 F C 0.096 175.885 175.800 -0.019 0.000 1.118 294 F CA -0.788 57.201 58.000 -0.018 0.000 0.915 294 F CB 2.087 41.022 39.000 -0.109 0.000 1.161 294 F HN 0.010 nan 8.300 nan 0.000 0.445 295 E N 1.055 121.351 120.200 0.161 0.000 2.241 295 E HA 0.490 4.839 4.350 -0.002 0.000 0.263 295 E C 0.254 176.913 176.600 0.099 0.000 0.882 295 E CA -0.552 55.903 56.400 0.091 0.000 0.769 295 E CB 1.950 31.674 29.700 0.040 0.000 1.185 295 E HN 0.878 nan 8.360 nan 0.000 0.415 296 G N 2.688 111.528 108.800 0.066 0.000 2.203 296 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.263 296 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.263 296 G C 0.663 175.648 174.900 0.142 0.000 1.012 296 G CA 0.487 45.638 45.100 0.085 0.000 0.749 296 G HN 1.242 nan 8.290 nan 0.000 0.512 300 N N 1.054 119.666 118.700 -0.148 0.000 2.280 300 N HA 0.358 5.097 4.740 -0.002 0.000 0.192 300 N C 1.659 177.151 175.510 -0.030 0.000 1.109 300 N CA 0.688 53.705 53.050 -0.055 0.000 0.855 300 N CB 0.157 38.623 38.487 -0.035 0.000 0.974 300 N HN 1.710 nan 8.380 nan 0.000 0.482 301 G N -1.031 107.741 108.800 -0.048 0.000 2.234 301 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.235 301 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.235 301 G C -0.094 174.795 174.900 -0.018 0.000 0.997 301 G CA -0.052 45.043 45.100 -0.008 0.000 0.623 301 G HN 0.372 nan 8.290 nan 0.000 0.514 302 Q N 0.929 120.708 119.800 -0.035 0.000 2.318 302 Q HA 0.422 4.761 4.340 -0.002 0.000 0.222 302 Q C -2.345 173.633 176.000 -0.038 0.000 1.003 302 Q CA -1.562 54.228 55.803 -0.021 0.000 0.936 302 Q CB 0.216 28.948 28.738 -0.010 0.000 1.204 302 Q HN 0.214 nan 8.270 nan 0.000 0.524 303 P HA 0.060 nan 4.420 nan 0.000 0.265 303 P C -0.404 176.896 177.300 -0.000 0.000 1.193 303 P CA 0.349 63.450 63.100 0.001 0.000 0.765 303 P CB 0.359 32.073 31.700 0.024 0.000 0.823 304 I N 2.884 123.457 120.570 0.005 0.000 2.441 304 I HA 0.122 4.291 4.170 -0.002 0.000 0.287 304 I C -0.080 176.124 176.117 0.145 0.000 1.049 304 I CA -0.040 61.292 61.300 0.055 0.000 1.381 304 I CB 0.734 38.791 38.000 0.095 0.000 1.409 304 I HN -0.010 nan 8.210 nan 0.000 0.523 305 V N 7.766 127.807 119.914 0.211 0.000 2.409 305 V HA 0.387 4.506 4.120 -0.002 0.000 0.290 305 V C -0.436 175.761 176.094 0.172 0.000 1.017 305 V CA -0.585 61.818 62.300 0.172 0.000 0.841 305 V CB 1.910 33.819 31.823 0.145 0.000 1.003 305 V HN 0.471 nan 8.190 nan 0.000 0.426 306 V N 6.965 126.926 119.914 0.079 0.000 2.789 306 V HA 0.735 4.854 4.120 -0.002 0.000 0.311 306 V C -0.669 175.359 176.094 -0.109 0.000 1.073 306 V CA -0.532 61.695 62.300 -0.121 0.000 0.921 306 V CB 2.312 34.017 31.823 -0.197 0.000 1.009 306 V HN 0.909 nan 8.190 nan 0.000 0.426 307 R N 3.766 124.165 120.500 -0.168 0.000 2.750 307 R HA 0.799 5.138 4.340 -0.002 0.000 0.281 307 R C -0.363 175.907 176.300 -0.049 0.000 0.972 307 R CA -0.516 55.538 56.100 -0.076 0.000 0.912 307 R CB 2.318 32.585 30.300 -0.056 0.000 1.187 307 R HN 0.934 nan 8.270 nan 0.000 0.464 308 G N 0.617 109.443 108.800 0.044 0.000 2.524 308 G HA2 0.533 4.492 3.960 -0.002 0.000 0.310 308 G HA3 0.533 4.492 3.960 -0.002 0.000 0.310 308 G C -1.402 173.442 174.900 -0.092 0.000 1.279 308 G CA -0.445 44.750 45.100 0.159 0.000 0.974 308 G HN 0.359 nan 8.290 nan 0.000 0.484 312 P HA 0.173 nan 4.420 nan 0.000 0.269 312 P C -0.256 177.032 177.300 -0.020 0.000 1.209 312 P CA -0.224 62.853 63.100 -0.037 0.000 0.776 312 P CB 0.314 32.004 31.700 -0.018 0.000 0.876 313 I N 4.885 125.452 120.570 -0.005 0.000 2.752 313 I HA -0.080 4.089 4.170 -0.002 0.000 0.289 313 I C -1.112 175.035 176.117 0.049 0.000 1.197 313 I CA -0.887 60.427 61.300 0.023 0.000 1.432 313 I CB 0.616 38.639 38.000 0.038 0.000 1.359 313 I HN 0.388 nan 8.210 nan 0.000 0.571 314 P HA -0.059 nan 4.420 nan 0.000 0.219 314 P C 0.236 177.619 177.300 0.138 0.000 1.150 314 P CA 0.921 64.079 63.100 0.097 0.000 0.814 314 P CB 0.034 31.807 31.700 0.121 0.000 0.787 315 T N 1.917 116.577 114.554 0.175 0.000 2.743 315 T HA 0.200 4.549 4.350 -0.002 0.000 0.290 315 T C 0.039 174.857 174.700 0.198 0.000 0.908 315 T CA 0.062 62.274 62.100 0.186 0.000 1.092 315 T CB -0.282 68.710 68.868 0.208 0.000 0.882 315 T HN -0.246 nan 8.240 nan 0.000 0.531 316 L N 3.815 125.144 121.223 0.175 0.000 2.289 316 L HA 0.342 4.681 4.340 -0.002 0.000 0.285 316 L C 0.725 177.756 176.870 0.269 0.000 1.049 316 L CA -0.483 54.467 54.840 0.183 0.000 0.804 316 L CB 0.703 42.829 42.059 0.111 0.000 1.195 316 L HN 0.564 nan 8.230 nan 0.000 0.428 317 Y N 1.307 121.620 120.300 0.022 0.000 2.571 317 Y HA 0.021 4.570 4.550 -0.002 0.000 0.294 317 Y C 0.647 176.556 175.900 0.014 0.000 1.141 317 Y CA 0.431 58.542 58.100 0.018 0.000 1.308 317 Y CB -0.135 38.332 38.460 0.012 0.000 1.002 317 Y HN 0.368 nan 8.280 nan 0.000 0.551 318 K N 1.882 122.377 120.400 0.158 0.000 2.432 318 K HA 0.258 4.577 4.320 -0.002 0.000 0.226 318 K C -2.823 173.818 176.600 0.067 0.000 1.057 318 K CA -1.751 54.586 56.287 0.084 0.000 1.034 318 K CB 0.751 33.293 32.500 0.070 0.000 1.561 318 K HN -0.049 nan 8.250 nan 0.000 0.492 319 P HA 0.004 nan 4.420 nan 0.000 0.266 319 P C 0.057 177.384 177.300 0.044 0.000 1.195 319 P CA 0.076 63.207 63.100 0.051 0.000 0.768 319 P CB 0.785 32.507 31.700 0.036 0.000 0.838 323 V N 2.395 122.416 119.914 0.177 0.000 2.760 323 V HA 0.468 4.587 4.120 -0.002 0.000 0.309 323 V C -1.164 175.042 176.094 0.187 0.000 1.077 323 V CA -0.799 61.614 62.300 0.187 0.000 0.910 323 V CB 1.840 33.756 31.823 0.155 0.000 1.008 323 V HN 0.861 nan 8.190 nan 0.000 0.424 324 D N 3.557 124.063 120.400 0.177 0.000 2.339 324 D HA 0.181 4.820 4.640 -0.002 0.000 0.256 324 D C 1.235 177.486 176.300 -0.081 0.000 1.214 324 D CA -0.244 53.755 54.000 -0.002 0.000 0.877 324 D CB 1.381 42.179 40.800 -0.003 0.000 1.111 324 D HN 0.631 nan 8.370 nan 0.000 0.478 325 I N 0.857 121.334 120.570 -0.156 0.000 2.830 325 I HA -0.070 4.099 4.170 -0.002 0.000 0.263 325 I C 1.184 177.149 176.117 -0.253 0.000 1.230 325 I CA 0.625 61.843 61.300 -0.135 0.000 1.480 325 I CB -0.020 37.929 38.000 -0.084 0.000 1.095 325 I HN 0.240 nan 8.210 nan 0.000 0.455 326 E N 1.316 121.374 120.200 -0.236 0.000 2.250 326 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 326 E C 1.875 178.341 176.600 -0.223 0.000 0.986 326 E CA 1.478 57.748 56.400 -0.217 0.000 0.849 326 E CB 0.165 29.769 29.700 -0.160 0.000 0.797 326 E HN 0.726 nan 8.360 nan 0.000 0.482 327 T N -3.981 110.469 114.554 -0.173 0.000 2.985 327 T HA 0.081 4.430 4.350 -0.002 0.000 0.254 327 T C 0.354 175.057 174.700 0.005 0.000 1.021 327 T CA 0.005 62.058 62.100 -0.080 0.000 0.957 327 T CB -0.092 68.781 68.868 0.008 0.000 1.047 327 T HN 0.246 nan 8.240 nan 0.000 0.511 328 H N 0.687 119.771 119.070 0.024 0.000 3.080 328 H HA -0.115 4.440 4.556 -0.002 0.000 0.254 328 H C -0.251 175.112 175.328 0.059 0.000 1.179 328 H CA 0.639 56.709 56.048 0.036 0.000 1.144 328 H CB -1.523 28.255 29.762 0.027 0.000 1.261 328 H HN 0.568 nan 8.280 nan 0.000 0.333 329 E N 1.402 121.712 120.200 0.183 0.000 2.277 329 E HA 0.223 4.572 4.350 -0.002 0.000 0.274 329 E C -2.277 174.447 176.600 0.205 0.000 1.022 329 E CA -2.060 54.446 56.400 0.175 0.000 0.853 329 E CB 0.942 30.748 29.700 0.178 0.000 1.086 329 E HN 0.064 nan 8.360 nan 0.000 0.397 330 P HA 0.048 nan 4.420 nan 0.000 0.269 330 P C -1.427 176.014 177.300 0.236 0.000 1.209 330 P CA 0.320 63.518 63.100 0.162 0.000 0.776 330 P CB 0.298 32.053 31.700 0.092 0.000 0.876 331 Y N -0.373 119.949 120.300 0.037 0.000 2.638 331 Y HA 0.210 4.760 4.550 -0.001 0.000 0.334 331 Y C -0.313 175.566 175.900 -0.034 0.000 1.182 331 Y CA -0.993 57.096 58.100 -0.019 0.000 1.102 331 Y CB 1.675 40.110 38.460 -0.042 0.000 1.343 331 Y HN 0.169 nan 8.280 nan 0.000 0.463 332 K N 2.385 122.823 120.400 0.064 0.000 2.319 332 K HA 0.578 4.897 4.320 -0.002 0.000 0.265 332 K C -0.054 176.616 176.600 0.117 0.000 1.000 332 K CA 0.053 56.374 56.287 0.057 0.000 0.943 332 K CB 0.649 33.137 32.500 -0.021 0.000 0.950 332 K HN 0.637 nan 8.250 nan 0.000 0.485 333 A N 1.543 124.421 122.820 0.097 0.000 2.366 333 A HA 0.043 4.362 4.320 -0.002 0.000 0.250 333 A C 0.409 178.045 177.584 0.087 0.000 1.099 333 A CA -0.008 52.096 52.037 0.111 0.000 0.794 333 A CB 0.273 19.332 19.000 0.099 0.000 1.056 333 A HN 0.690 nan 8.150 nan 0.000 0.499 334 T N -0.275 114.341 114.554 0.103 0.000 2.918 334 T HA 0.403 4.752 4.350 -0.002 0.000 0.302 334 T C -0.378 174.339 174.700 0.028 0.000 1.045 334 T CA -0.206 61.936 62.100 0.070 0.000 1.114 334 T CB -0.037 68.882 68.868 0.085 0.000 0.965 334 T HN 0.549 nan 8.240 nan 0.000 0.540 335 V N 6.456 126.359 119.914 -0.019 0.000 2.313 335 V HA 0.399 4.518 4.120 -0.002 0.000 0.278 335 V C 0.047 176.078 176.094 -0.104 0.000 1.017 335 V CA -0.700 61.548 62.300 -0.087 0.000 0.823 335 V CB 1.078 32.791 31.823 -0.183 0.000 1.010 335 V HN 0.839 nan 8.190 nan 0.000 0.443 336 E N 3.067 123.241 120.200 -0.043 0.000 2.227 336 E HA 0.420 4.769 4.350 -0.002 0.000 0.268 336 E C 0.003 176.623 176.600 0.033 0.000 0.990 336 E CA -1.062 55.337 56.400 -0.000 0.000 0.856 336 E CB 1.665 31.390 29.700 0.042 0.000 1.159 336 E HN 0.471 nan 8.360 nan 0.000 0.401 337 R N 0.662 121.212 120.500 0.084 0.000 2.537 337 R HA 0.091 4.430 4.340 -0.002 0.000 0.281 337 R C -0.558 175.884 176.300 0.236 0.000 0.988 337 R CA 0.827 57.032 56.100 0.175 0.000 1.077 337 R CB 0.223 30.627 30.300 0.172 0.000 0.932 337 R HN 0.454 nan 8.270 nan 0.000 0.409 338 S N 1.960 117.865 115.700 0.341 0.000 2.655 338 S HA 0.313 4.782 4.470 -0.002 0.000 0.266 338 S C -1.881 172.776 174.600 0.094 0.000 1.149 338 S CA -1.028 57.313 58.200 0.235 0.000 0.818 338 S CB 1.573 64.937 63.200 0.273 0.000 1.130 338 S HN 0.623 nan 8.310 nan 0.000 0.476 339 D N 1.080 121.477 120.400 -0.004 0.000 2.423 339 D HA 0.433 5.072 4.640 -0.002 0.000 0.235 339 D C -1.775 174.442 176.300 -0.138 0.000 1.011 339 D CA -1.494 52.440 54.000 -0.110 0.000 0.963 339 D CB 1.043 41.814 40.800 -0.048 0.000 1.349 339 D HN 0.162 nan 8.370 nan 0.000 0.508 340 P HA -0.065 nan 4.420 nan 0.000 0.225 340 P C 0.328 177.595 177.300 -0.056 0.000 1.148 340 P CA 1.059 64.080 63.100 -0.132 0.000 0.779 340 P CB 0.644 32.253 31.700 -0.151 0.000 0.780 341 T N -2.190 112.353 114.554 -0.018 0.000 2.886 341 T HA 0.584 4.933 4.350 -0.002 0.000 0.330 341 T C -1.386 173.345 174.700 0.052 0.000 1.488 341 T CA -0.076 62.054 62.100 0.049 0.000 1.054 341 T CB 0.993 69.971 68.868 0.182 0.000 1.348 341 T HN -0.135 nan 8.240 nan 0.000 0.489 342 A N 3.190 126.031 122.820 0.035 0.000 2.594 342 A HA 0.439 4.758 4.320 -0.002 0.000 0.292 342 A C 1.337 178.923 177.584 0.004 0.000 1.026 342 A CA -0.158 51.899 52.037 0.034 0.000 0.983 342 A CB -0.187 18.834 19.000 0.034 0.000 1.233 342 A HN 0.726 nan 8.150 nan 0.000 0.519 343 L N 0.822 122.007 121.223 -0.064 0.000 2.012 343 L HA -0.013 4.326 4.340 -0.002 0.000 0.210 343 L C -0.861 175.928 176.870 -0.134 0.000 1.073 343 L CA 2.715 57.422 54.840 -0.222 0.000 0.748 343 L CB -0.816 40.864 42.059 -0.631 0.000 0.891 343 L HN 0.203 nan 8.230 nan 0.000 0.431 344 P HA -0.180 nan 4.420 nan 0.000 0.216 344 P C 1.467 178.790 177.300 0.040 0.000 1.153 344 P CA 2.088 65.206 63.100 0.030 0.000 0.858 344 P CB -0.191 31.583 31.700 0.124 0.000 0.789 345 A N -0.225 122.623 122.820 0.045 0.000 1.929 345 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 345 A C 2.312 179.931 177.584 0.058 0.000 1.176 345 A CA 1.794 53.859 52.037 0.048 0.000 0.628 345 A CB -1.555 17.471 19.000 0.044 0.000 0.816 345 A HN 0.176 nan 8.150 nan 0.000 0.444 346 A N 0.137 123.002 122.820 0.075 0.000 1.908 346 A HA 0.241 4.560 4.320 -0.002 0.000 0.218 346 A C 1.809 179.496 177.584 0.171 0.000 1.181 346 A CA 1.376 53.514 52.037 0.168 0.000 0.627 346 A CB -1.555 17.595 19.000 0.250 0.000 0.818 346 A HN 0.872 nan 8.150 nan 0.000 0.445 352 A N 1.296 124.109 122.820 -0.013 0.000 1.898 352 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 352 A C 2.165 179.728 177.584 -0.036 0.000 1.181 352 A CA 1.638 53.658 52.037 -0.027 0.000 0.620 352 A CB -0.538 18.439 19.000 -0.039 0.000 0.819 352 A HN 0.161 nan 8.150 nan 0.000 0.442 353 V N -0.497 119.393 119.914 -0.040 0.000 2.358 353 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 353 V C 2.572 178.668 176.094 0.004 0.000 1.047 353 V CA 1.918 64.200 62.300 -0.029 0.000 1.035 353 V CB -0.606 31.178 31.823 -0.064 0.000 0.658 353 V HN 0.369 nan 8.190 nan 0.000 0.452 354 V N 0.209 120.130 119.914 0.012 0.000 2.307 354 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 354 V C 2.715 178.845 176.094 0.059 0.000 1.045 354 V CA 1.994 64.326 62.300 0.055 0.000 1.024 354 V CB -1.059 30.805 31.823 0.069 0.000 0.651 354 V HN 0.559 nan 8.190 nan 0.000 0.449 355 A N -0.444 122.398 122.820 0.036 0.000 1.908 355 A HA -0.265 4.053 4.320 -0.002 0.000 0.218 355 A C 2.390 179.984 177.584 0.018 0.000 1.181 355 A CA 2.675 54.729 52.037 0.029 0.000 0.627 355 A CB -1.040 17.966 19.000 0.010 0.000 0.818 355 A HN 0.510 nan 8.150 nan 0.000 0.445 356 T N -0.367 114.184 114.554 -0.006 0.000 2.652 356 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 356 T C 1.903 176.625 174.700 0.037 0.000 1.039 356 T CA 1.711 63.795 62.100 -0.027 0.000 1.153 356 T CB -0.523 68.291 68.868 -0.090 0.000 0.863 356 T HN 0.162 nan 8.240 nan 0.000 0.428 357 V N 1.777 121.729 119.914 0.065 0.000 2.287 357 V HA -0.134 3.985 4.120 -0.002 0.000 0.248 357 V C 2.585 178.727 176.094 0.079 0.000 1.053 357 V CA 1.301 63.651 62.300 0.084 0.000 1.027 357 V CB -0.663 31.213 31.823 0.088 0.000 0.646 357 V HN 0.394 nan 8.190 nan 0.000 0.447 358 L N 0.000 121.275 121.223 0.086 0.000 2.012 358 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 358 L C 2.675 179.590 176.870 0.075 0.000 1.073 358 L CA 2.619 57.514 54.840 0.092 0.000 0.748 358 L CB -1.448 40.667 42.059 0.095 0.000 0.891 358 L HN 0.420 nan 8.230 nan 0.000 0.431 359 A N -1.079 121.776 122.820 0.057 0.000 1.933 359 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 359 A C 2.137 179.754 177.584 0.055 0.000 1.175 359 A CA 1.398 53.465 52.037 0.050 0.000 0.628 359 A CB -0.399 18.617 19.000 0.026 0.000 0.814 359 A HN 0.533 nan 8.150 nan 0.000 0.444 360 Q N -1.151 118.683 119.800 0.057 0.000 2.084 360 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 360 Q C 2.120 178.143 176.000 0.037 0.000 0.978 360 Q CA 1.698 57.534 55.803 0.056 0.000 0.844 360 Q CB -0.128 28.654 28.738 0.074 0.000 0.898 360 Q HN 0.737 nan 8.270 nan 0.000 0.426 361 E N 0.852 121.076 120.200 0.040 0.000 2.072 361 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 361 E C 1.667 178.278 176.600 0.018 0.000 0.985 361 E CA 0.903 57.313 56.400 0.017 0.000 0.801 361 E CB -0.117 29.605 29.700 0.037 0.000 0.750 361 E HN 0.301 nan 8.360 nan 0.000 0.452 362 I N 0.119 120.740 120.570 0.086 0.000 2.226 362 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 362 I C 2.108 178.334 176.117 0.181 0.000 1.100 362 I CA 0.925 62.342 61.300 0.195 0.000 1.374 362 I CB -0.170 37.945 38.000 0.193 0.000 1.057 362 I HN 0.169 nan 8.210 nan 0.000 0.413 363 L N 0.059 121.341 121.223 0.099 0.000 2.191 363 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 363 L C 2.494 179.377 176.870 0.023 0.000 1.103 363 L CA 1.206 56.088 54.840 0.070 0.000 0.769 363 L CB -0.561 41.527 42.059 0.047 0.000 0.908 363 L HN 0.340 nan 8.230 nan 0.000 0.438 364 E N 0.740 120.929 120.200 -0.018 0.000 2.072 364 E HA -0.249 4.100 4.350 -0.002 0.000 0.190 364 E C 2.199 178.716 176.600 -0.138 0.000 0.982 364 E CA 0.986 57.345 56.400 -0.068 0.000 0.803 364 E CB 0.208 29.860 29.700 -0.079 0.000 0.755 364 E HN 0.330 nan 8.360 nan 0.000 0.453 365 K N -0.728 119.533 120.400 -0.233 0.000 2.116 365 K HA -0.013 4.306 4.320 -0.002 0.000 0.203 365 K C -0.107 176.123 176.600 -0.618 0.000 1.052 365 K CA 0.522 56.503 56.287 -0.511 0.000 0.952 365 K CB 0.138 32.169 32.500 -0.782 0.000 0.729 365 K HN -0.072 nan 8.250 nan 0.000 0.446 366 F N 0.856 120.756 119.950 -0.084 0.000 2.507 366 F HA 0.298 4.824 4.527 -0.002 0.000 0.327 366 F C 0.230 176.003 175.800 -0.046 0.000 1.068 366 F CA -1.332 56.625 58.000 -0.072 0.000 0.965 366 F CB 1.755 40.714 39.000 -0.069 0.000 1.192 366 F HN -0.266 nan 8.300 nan 0.000 0.476 367 S N 1.079 116.872 115.700 0.156 0.000 2.629 367 S HA 0.128 4.597 4.470 -0.002 0.000 0.302 367 S C 0.318 174.966 174.600 0.080 0.000 1.244 367 S CA 0.056 58.304 58.200 0.080 0.000 1.098 367 S CB -0.256 62.983 63.200 0.065 0.000 0.858 367 S HN 0.691 nan 8.310 nan 0.000 0.502 368 S N 0.984 116.716 115.700 0.054 0.000 2.949 368 S HA 0.201 4.670 4.470 -0.002 0.000 0.246 368 S C -0.016 174.598 174.600 0.022 0.000 0.899 368 S CA -0.694 57.533 58.200 0.044 0.000 1.091 368 S CB 0.250 63.488 63.200 0.064 0.000 1.199 368 S HN 0.441 nan 8.310 nan 0.000 0.507 369 D N 3.106 123.515 120.400 0.015 0.000 2.178 369 D HA 0.022 4.661 4.640 -0.002 0.000 0.201 369 D C 0.584 176.885 176.300 0.002 0.000 0.980 369 D CA 1.432 55.435 54.000 0.006 0.000 0.842 369 D CB -0.038 40.764 40.800 0.003 0.000 0.948 369 D HN 0.867 nan 8.370 nan 0.000 0.472 370 N N -1.435 117.267 118.700 0.003 0.000 2.357 370 N HA 0.197 4.936 4.740 -0.002 0.000 0.284 370 N C 0.143 175.651 175.510 -0.004 0.000 1.236 370 N CA -0.738 52.310 53.050 -0.003 0.000 0.774 370 N CB 1.414 39.898 38.487 -0.005 0.000 1.534 370 N HN -0.227 nan 8.380 nan 0.000 0.478 371 L N 0.201 121.418 121.223 -0.010 0.000 2.093 371 L HA 0.047 4.386 4.340 -0.002 0.000 0.208 371 L C 2.049 178.909 176.870 -0.017 0.000 1.085 371 L CA 1.793 56.625 54.840 -0.014 0.000 0.755 371 L CB -0.794 41.255 42.059 -0.017 0.000 0.904 371 L HN 0.914 nan 8.230 nan 0.000 0.435 372 E N -0.210 119.983 120.200 -0.012 0.000 2.023 372 E HA -0.299 4.050 4.350 -0.002 0.000 0.196 372 E C 2.017 178.610 176.600 -0.011 0.000 1.003 372 E CA 1.689 58.082 56.400 -0.012 0.000 0.809 372 E CB -0.216 29.480 29.700 -0.007 0.000 0.755 372 E HN 0.768 nan 8.360 nan 0.000 0.449 373 E N 0.535 120.733 120.200 -0.004 0.000 2.110 373 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 373 E C 2.292 178.891 176.600 -0.002 0.000 0.988 373 E CA 1.074 57.475 56.400 0.003 0.000 0.804 373 E CB -0.393 29.314 29.700 0.012 0.000 0.745 373 E HN 0.281 nan 8.360 nan 0.000 0.458 374 L N 1.466 122.684 121.223 -0.009 0.000 2.017 374 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 374 L C 2.176 178.990 176.870 -0.093 0.000 1.073 374 L CA 1.962 56.785 54.840 -0.029 0.000 0.745 374 L CB -0.410 41.638 42.059 -0.019 0.000 0.894 374 L HN -0.042 nan 8.230 nan 0.000 0.432 375 K N -0.490 119.868 120.400 -0.070 0.000 2.097 375 K HA -0.196 4.123 4.320 -0.002 0.000 0.206 375 K C 1.987 178.539 176.600 -0.081 0.000 1.049 375 K CA 1.889 58.126 56.287 -0.084 0.000 0.933 375 K CB -0.130 32.340 32.500 -0.051 0.000 0.717 375 K HN 0.466 nan 8.250 nan 0.000 0.442 376 E N 0.259 120.430 120.200 -0.048 0.000 2.072 376 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 376 E C 1.981 178.565 176.600 -0.027 0.000 0.985 376 E CA 0.997 57.381 56.400 -0.026 0.000 0.801 376 E CB -0.051 29.646 29.700 -0.005 0.000 0.750 376 E HN 0.325 nan 8.360 nan 0.000 0.452 377 A N 0.717 123.514 122.820 -0.037 0.000 1.902 377 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 377 A C 2.454 179.952 177.584 -0.144 0.000 1.181 377 A CA 1.185 53.221 52.037 -0.001 0.000 0.623 377 A CB -0.582 18.470 19.000 0.087 0.000 0.818 377 A HN 0.126 nan 8.150 nan 0.000 0.443 378 V N -0.252 119.425 119.914 -0.395 0.000 2.358 378 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 378 V C 3.051 179.050 176.094 -0.158 0.000 1.047 378 V CA 1.790 63.765 62.300 -0.542 0.000 1.035 378 V CB -1.225 30.239 31.823 -0.599 0.000 0.658 378 V HN 0.611 nan 8.190 nan 0.000 0.452 379 A N 0.162 122.928 122.820 -0.089 0.000 1.883 379 A HA -0.299 4.020 4.320 -0.002 0.000 0.217 379 A C 2.336 179.940 177.584 0.033 0.000 1.186 379 A CA 2.387 54.412 52.037 -0.020 0.000 0.624 379 A CB -0.558 18.431 19.000 -0.019 0.000 0.822 379 A HN 0.538 nan 8.150 nan 0.000 0.444 380 K N -1.275 119.155 120.400 0.051 0.000 2.063 380 K HA -0.287 4.032 4.320 -0.002 0.000 0.208 380 K C 2.031 178.734 176.600 0.171 0.000 1.048 380 K CA 2.044 58.392 56.287 0.102 0.000 0.928 380 K CB -0.360 32.200 32.500 0.100 0.000 0.713 380 K HN 0.673 nan 8.250 nan 0.000 0.442 381 H N 0.354 119.487 119.070 0.105 0.000 2.357 381 H HA 0.008 4.563 4.556 -0.001 0.000 0.301 381 H C 1.935 177.377 175.328 0.189 0.000 1.082 381 H CA 1.851 58.015 56.048 0.193 0.000 1.342 381 H CB 0.175 30.116 29.762 0.298 0.000 1.389 381 H HN 0.162 nan 8.280 nan 0.000 0.511 382 R N -0.267 120.298 120.500 0.109 0.000 2.105 382 R HA -0.137 4.202 4.340 -0.002 0.000 0.239 382 R C 1.932 178.251 176.300 0.031 0.000 1.135 382 R CA 1.649 57.775 56.100 0.042 0.000 0.967 382 R CB -0.251 30.076 30.300 0.045 0.000 0.861 382 R HN 0.467 nan 8.270 nan 0.000 0.442 383 D N -0.345 120.092 120.400 0.061 0.000 2.097 383 D HA -0.203 4.436 4.640 -0.002 0.000 0.197 383 D C 1.720 178.064 176.300 0.074 0.000 0.984 383 D CA 0.953 54.990 54.000 0.061 0.000 0.826 383 D CB -0.071 40.773 40.800 0.072 0.000 0.973 383 D HN 0.195 nan 8.370 nan 0.000 0.460 384 Y N 0.730 121.031 120.300 0.003 0.000 2.097 384 Y HA -0.245 4.305 4.550 -0.001 0.000 0.282 384 Y C 2.372 178.297 175.900 0.041 0.000 1.152 384 Y CA 2.263 60.379 58.100 0.026 0.000 1.136 384 Y CB -0.712 37.756 38.460 0.012 0.000 0.975 384 Y HN -0.044 nan 8.280 nan 0.000 0.498 385 T N 0.320 114.904 114.554 0.051 0.000 2.652 385 T HA -0.286 4.063 4.350 -0.002 0.000 0.267 385 T C 1.785 176.536 174.700 0.085 0.000 1.039 385 T CA 2.078 64.190 62.100 0.021 0.000 1.153 385 T CB -0.398 68.433 68.868 -0.062 0.000 0.863 385 T HN 0.269 nan 8.240 nan 0.000 0.428 386 K N 1.465 121.896 120.400 0.051 0.000 2.152 386 K HA -0.043 4.276 4.320 -0.002 0.000 0.206 386 K C 1.692 178.344 176.600 0.086 0.000 1.048 386 K CA 1.379 57.700 56.287 0.056 0.000 0.933 386 K CB -0.088 32.420 32.500 0.014 0.000 0.721 386 K HN 0.219 nan 8.250 nan 0.000 0.447 387 N N -0.280 118.441 118.700 0.036 0.000 2.280 387 N HA -0.043 4.696 4.740 -0.002 0.000 0.192 387 N C -0.208 175.308 175.510 0.010 0.000 1.109 387 N CA -0.084 52.983 53.050 0.028 0.000 0.855 387 N CB 0.097 38.568 38.487 -0.027 0.000 0.974 387 N HN 0.175 nan 8.380 nan 0.000 0.482 388 Y N 0.000 120.243 120.300 -0.096 0.000 2.660 388 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 388 Y CA 0.000 58.045 58.100 -0.091 0.000 1.940 388 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 388 Y HN 0.000 nan 8.280 nan 0.000 0.758