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 1ryp_1_N DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADNLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYDNP LADAEEALEP SYIFEYLATV DATA SEQUENCE MYQRRSKMNP LWNAIIVAGV QSNGDQFLRY VNLLGVTYSS PTLATGFGAH DATA SEQUENCE MANPLLRKVV DRESDIPKTT VQVAEEAIVN AMRVLYYRDA RSSRNFSLAI DATA SEQUENCE IDKNTGLTFK KNLQVENMKW DFAKDIKGYG TQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.757 174.700 0.096 0.000 1.109 -8 T CA 0.000 62.155 62.100 0.092 0.000 1.349 -8 T CB 0.000 68.898 68.868 0.049 0.000 0.612 -7 Q N 1.555 121.455 119.800 0.168 0.000 2.857 -7 Q HA 0.806 5.146 4.340 -0.000 0.000 0.319 -7 Q C -1.601 174.297 176.000 -0.169 0.000 0.963 -7 Q CA -1.406 54.429 55.803 0.052 0.000 0.770 -7 Q CB 1.838 30.626 28.738 0.084 0.000 1.492 -7 Q HN 0.499 nan 8.270 nan 0.000 0.493 -6 Q N -0.737 118.836 119.800 -0.378 0.000 2.309 -6 Q HA 0.612 4.952 4.340 -0.000 0.000 0.273 -6 Q C -2.826 172.783 176.000 -0.652 0.000 1.040 -6 Q CA -2.102 53.285 55.803 -0.695 0.000 0.834 -6 Q CB 2.239 30.751 28.738 -0.376 0.000 1.345 -6 Q HN 0.442 nan 8.270 nan 0.000 0.414 -5 P HA 0.120 nan 4.420 nan 0.000 0.271 -5 P C -0.308 176.823 177.300 -0.282 0.000 1.218 -5 P CA -0.260 62.520 63.100 -0.533 0.000 0.780 -5 P CB 1.282 32.611 31.700 -0.618 0.000 0.901 -4 I N 1.122 121.613 120.570 -0.131 0.000 4.049 -4 I HA 0.083 4.253 4.170 -0.000 0.000 0.237 -4 I C 0.729 176.876 176.117 0.050 0.000 1.076 -4 I CA 0.356 61.619 61.300 -0.061 0.000 1.610 -4 I CB -0.533 37.487 38.000 0.033 0.000 1.544 -4 I HN 0.023 nan 8.210 nan 0.000 0.458 -3 V N 3.409 123.417 119.914 0.156 0.000 2.432 -3 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 -3 V C 0.152 176.334 176.094 0.147 0.000 1.043 -3 V CA -0.133 62.307 62.300 0.233 0.000 0.925 -3 V CB 0.803 32.795 31.823 0.282 0.000 0.985 -3 V HN 0.623 nan 8.190 nan 0.000 0.466 -2 T N 1.883 116.522 114.554 0.142 0.000 2.916 -2 T HA 0.834 5.184 4.350 -0.000 0.000 0.292 -2 T C 0.011 174.792 174.700 0.134 0.000 1.055 -2 T CA -0.336 61.837 62.100 0.122 0.000 1.009 -2 T CB 2.042 70.967 68.868 0.096 0.000 1.118 -2 T HN 0.826 nan 8.240 nan 0.000 0.497 2 S N 0.343 116.140 115.700 0.161 0.000 2.558 2 S HA 0.315 4.785 4.470 -0.000 0.000 0.297 2 S C -0.325 174.352 174.600 0.129 0.000 1.283 2 S CA -0.127 58.168 58.200 0.159 0.000 1.044 2 S CB 0.128 63.427 63.200 0.165 0.000 0.789 2 S HN 0.613 nan 8.310 nan 0.000 0.500 3 V N 4.353 124.347 119.914 0.133 0.000 2.525 3 V HA 0.533 4.653 4.120 -0.000 0.000 0.299 3 V C -0.018 176.146 176.094 0.117 0.000 1.034 3 V CA -0.664 61.711 62.300 0.123 0.000 0.863 3 V CB 1.228 33.131 31.823 0.134 0.000 0.999 3 V HN 0.796 nan 8.190 nan 0.000 0.423 4 I N 2.836 123.463 120.570 0.095 0.000 2.740 4 I HA 1.047 5.217 4.170 -0.000 0.000 0.303 4 I C -0.271 175.896 176.117 0.082 0.000 1.044 4 I CA -0.415 60.934 61.300 0.081 0.000 1.064 4 I CB 2.588 40.620 38.000 0.054 0.000 1.249 4 I HN 0.672 nan 8.210 nan 0.000 0.433 5 S N 4.972 120.718 115.700 0.077 0.000 2.595 5 S HA 0.796 5.266 4.470 -0.000 0.000 0.270 5 S C -0.816 173.824 174.600 0.067 0.000 1.145 5 S CA -0.904 57.345 58.200 0.081 0.000 0.825 5 S CB 1.767 65.021 63.200 0.090 0.000 1.107 5 S HN 1.155 nan 8.310 nan 0.000 0.461 6 M N -0.134 119.514 119.600 0.079 0.000 2.643 6 M HA 0.633 5.113 4.480 -0.000 0.000 0.276 6 M C -2.103 174.255 176.300 0.097 0.000 1.200 6 M CA -0.876 54.466 55.300 0.070 0.000 0.863 6 M CB 2.062 34.704 32.600 0.071 0.000 1.711 6 M HN 0.797 nan 8.290 nan 0.000 0.492 7 K N 0.956 121.393 120.400 0.061 0.000 2.156 7 K HA 0.763 5.083 4.320 -0.000 0.000 0.250 7 K C -1.554 175.107 176.600 0.103 0.000 0.955 7 K CA -0.632 55.674 56.287 0.031 0.000 0.855 7 K CB 1.417 33.884 32.500 -0.056 0.000 1.101 7 K HN 0.761 nan 8.250 nan 0.000 0.434 8 Y N -1.376 118.927 120.300 0.004 0.000 2.773 8 Y HA 0.302 4.852 4.550 -0.000 0.000 0.323 8 Y C 0.879 176.781 175.900 0.004 0.000 1.183 8 Y CA -1.027 57.076 58.100 0.004 0.000 1.144 8 Y CB 0.029 38.494 38.460 0.008 0.000 1.340 8 Y HN 0.705 nan 8.280 nan 0.000 0.531 9 D N -0.098 120.411 120.400 0.181 0.000 2.158 9 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 9 D C 0.207 176.484 176.300 -0.038 0.000 0.995 9 D CA 2.253 56.292 54.000 0.065 0.000 0.846 9 D CB -0.619 40.248 40.800 0.112 0.000 0.941 9 D HN 0.782 nan 8.370 nan 0.000 0.456 10 N N -0.974 117.671 118.700 -0.092 0.000 2.177 10 N HA 0.422 5.162 4.740 -0.000 0.000 0.218 10 N C 0.521 175.787 175.510 -0.406 0.000 1.182 10 N CA 0.115 53.083 53.050 -0.136 0.000 0.882 10 N CB 1.573 40.111 38.487 0.085 0.000 1.052 10 N HN 0.336 nan 8.380 nan 0.000 0.519 11 G N 0.216 108.424 108.800 -0.987 0.000 2.441 11 G HA2 0.350 4.310 3.960 -0.000 0.000 0.225 11 G HA3 0.350 4.310 3.960 -0.000 0.000 0.225 11 G C -1.878 172.501 174.900 -0.868 0.000 1.200 11 G CA -0.119 44.487 45.100 -0.824 0.000 0.947 11 G HN 0.121 nan 8.290 nan 0.000 0.484 12 V N -1.982 117.722 119.914 -0.351 0.000 3.114 12 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 12 V C -0.852 175.397 176.094 0.258 0.000 1.168 12 V CA -1.117 61.183 62.300 0.000 0.000 1.015 12 V CB 1.820 33.650 31.823 0.011 0.000 1.050 12 V HN 0.925 nan 8.190 nan 0.000 0.433 13 I N 2.896 123.615 120.570 0.248 0.000 2.647 13 I HA 0.666 4.836 4.170 -0.000 0.000 0.295 13 I C -1.004 175.191 176.117 0.131 0.000 1.078 13 I CA -0.629 60.786 61.300 0.192 0.000 1.048 13 I CB 2.260 40.356 38.000 0.159 0.000 1.239 13 I HN 0.764 nan 8.210 nan 0.000 0.421 14 I N 4.081 124.717 120.570 0.110 0.000 2.802 14 I HA 0.833 5.003 4.170 -0.000 0.000 0.298 14 I C -1.402 174.769 176.117 0.090 0.000 1.176 14 I CA -0.215 61.148 61.300 0.104 0.000 1.025 14 I CB 2.072 40.144 38.000 0.120 0.000 1.243 14 I HN 0.764 nan 8.210 nan 0.000 0.424 15 A N 5.010 127.889 122.820 0.098 0.000 2.606 15 A HA 1.009 5.329 4.320 -0.000 0.000 0.293 15 A C -1.733 175.923 177.584 0.119 0.000 1.082 15 A CA -0.111 51.998 52.037 0.120 0.000 0.685 15 A CB 1.867 20.964 19.000 0.162 0.000 1.284 15 A HN 1.361 nan 8.150 nan 0.000 0.408 16 A N 1.200 124.111 122.820 0.152 0.000 2.577 16 A HA 0.641 4.961 4.320 -0.000 0.000 0.297 16 A C -0.993 176.694 177.584 0.171 0.000 1.060 16 A CA -0.115 52.001 52.037 0.132 0.000 0.697 16 A CB 0.779 19.858 19.000 0.130 0.000 1.281 16 A HN 1.424 nan 8.150 nan 0.000 0.402 17 D N 0.687 121.168 120.400 0.135 0.000 2.384 17 D HA 0.150 4.790 4.640 -0.000 0.000 0.244 17 D C -0.134 176.253 176.300 0.144 0.000 1.251 17 D CA -0.311 53.785 54.000 0.161 0.000 0.961 17 D CB 0.417 41.275 40.800 0.096 0.000 1.116 17 D HN 0.231 nan 8.370 nan 0.000 0.484 18 N N -0.580 118.199 118.700 0.131 0.000 2.453 18 N HA 0.201 4.941 4.740 -0.000 0.000 0.270 18 N C -0.837 174.742 175.510 0.116 0.000 1.195 18 N CA -0.370 52.749 53.050 0.115 0.000 0.902 18 N CB -0.102 38.442 38.487 0.094 0.000 1.186 18 N HN 0.359 nan 8.380 nan 0.000 0.510 19 L N -0.340 120.956 121.223 0.122 0.000 2.334 19 L HA 0.810 5.150 4.340 -0.000 0.000 0.273 19 L C 0.088 177.052 176.870 0.157 0.000 1.013 19 L CA -0.668 54.253 54.840 0.135 0.000 0.816 19 L CB 1.811 43.940 42.059 0.117 0.000 1.278 19 L HN 0.063 nan 8.230 nan 0.000 0.431 20 G N 2.285 111.209 108.800 0.207 0.000 2.814 20 G HA2 0.531 4.491 3.960 -0.000 0.000 0.300 20 G HA3 0.531 4.491 3.960 -0.000 0.000 0.300 20 G C -1.039 174.009 174.900 0.247 0.000 1.406 20 G CA -0.321 44.931 45.100 0.253 0.000 1.041 20 G HN 0.638 nan 8.290 nan 0.000 0.532 21 S N 0.619 116.426 115.700 0.178 0.000 2.632 21 S HA 0.390 4.860 4.470 -0.000 0.000 0.271 21 S C -0.960 173.758 174.600 0.198 0.000 1.260 21 S CA -0.321 57.963 58.200 0.141 0.000 1.010 21 S CB 1.354 64.612 63.200 0.096 0.000 0.965 21 S HN 0.575 nan 8.310 nan 0.000 0.534 22 Y N 1.568 121.871 120.300 0.004 0.000 2.748 22 Y HA 0.486 5.036 4.550 -0.000 0.000 0.359 22 Y C 0.687 176.580 175.900 -0.013 0.000 1.030 22 Y CA 0.464 58.564 58.100 0.000 0.000 1.169 22 Y CB -0.352 38.088 38.460 -0.034 0.000 1.127 22 Y HN 0.992 nan 8.280 nan 0.000 0.644 23 G N 1.885 110.626 108.800 -0.099 0.000 2.536 23 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.277 23 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.277 23 G C 1.020 175.907 174.900 -0.022 0.000 1.155 23 G CA 0.461 45.495 45.100 -0.110 0.000 0.960 23 G HN 1.090 nan 8.290 nan 0.000 0.544 24 S N -0.146 115.547 115.700 -0.012 0.000 2.575 24 S HA 0.509 4.979 4.470 -0.000 0.000 0.215 24 S C 0.825 175.438 174.600 0.022 0.000 0.966 24 S CA 1.042 59.246 58.200 0.007 0.000 0.911 24 S CB 0.471 63.671 63.200 -0.001 0.000 0.780 24 S HN 1.467 nan 8.310 nan 0.000 0.514 25 L N 2.703 123.953 121.223 0.045 0.000 2.281 25 L HA 0.425 4.765 4.340 -0.000 0.000 0.285 25 L C -0.118 176.766 176.870 0.024 0.000 1.074 25 L CA -0.412 54.451 54.840 0.038 0.000 0.817 25 L CB 0.306 42.409 42.059 0.072 0.000 1.168 25 L HN 0.242 nan 8.230 nan 0.000 0.434 26 L N 6.520 127.745 121.223 0.002 0.000 2.533 26 L HA 0.208 4.548 4.340 -0.000 0.000 0.239 26 L C 1.727 178.564 176.870 -0.056 0.000 1.376 26 L CA -0.055 54.789 54.840 0.007 0.000 1.240 26 L CB -0.788 41.287 42.059 0.027 0.000 1.487 26 L HN 0.818 nan 8.230 nan 0.000 0.419 27 R N 1.453 121.871 120.500 -0.137 0.000 2.097 27 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 27 R C -0.085 175.887 176.300 -0.546 0.000 1.135 27 R CA 1.665 57.503 56.100 -0.436 0.000 0.934 27 R CB 0.117 29.989 30.300 -0.714 0.000 0.846 27 R HN 0.208 nan 8.270 nan 0.000 0.431 28 F N -0.259 119.710 119.950 0.032 0.000 2.426 28 F HA 0.287 4.814 4.527 -0.000 0.000 0.348 28 F C 0.358 176.180 175.800 0.036 0.000 1.124 28 F CA -0.750 57.266 58.000 0.026 0.000 1.008 28 F CB 1.727 40.742 39.000 0.025 0.000 1.139 28 F HN -0.046 nan 8.300 nan 0.000 0.452 29 N N 1.068 119.880 118.700 0.187 0.000 2.270 29 N HA 0.157 4.896 4.740 -0.000 0.000 0.198 29 N C 1.096 176.672 175.510 0.110 0.000 1.117 29 N CA 0.047 53.171 53.050 0.123 0.000 0.845 29 N CB 0.576 39.109 38.487 0.077 0.000 0.980 29 N HN 0.785 nan 8.380 nan 0.000 0.486 30 G N 0.139 109.014 108.800 0.125 0.000 4.547 30 G HA2 0.259 4.219 3.960 -0.000 0.000 0.301 30 G HA3 0.259 4.219 3.960 -0.000 0.000 0.301 30 G C -0.561 174.384 174.900 0.076 0.000 1.240 30 G CA -0.154 44.997 45.100 0.085 0.000 0.970 30 G HN -0.020 nan 8.290 nan 0.000 0.574 31 V N 0.925 120.895 119.914 0.094 0.000 2.385 31 V HA 0.309 4.429 4.120 -0.000 0.000 0.269 31 V C -0.121 176.027 176.094 0.091 0.000 1.043 31 V CA -0.775 61.572 62.300 0.078 0.000 0.906 31 V CB 1.374 33.254 31.823 0.096 0.000 0.995 31 V HN 0.393 nan 8.190 nan 0.000 0.467 32 E N 4.687 124.938 120.200 0.085 0.000 2.167 32 E HA 0.322 4.671 4.350 -0.000 0.000 0.284 32 E C 0.601 177.273 176.600 0.120 0.000 1.016 32 E CA -0.113 56.359 56.400 0.120 0.000 0.817 32 E CB 0.755 30.531 29.700 0.126 0.000 1.080 32 E HN 0.508 nan 8.360 nan 0.000 0.397 33 R N 3.854 124.438 120.500 0.140 0.000 2.432 33 R HA 0.292 4.632 4.340 -0.000 0.000 0.260 33 R C -0.086 176.306 176.300 0.152 0.000 0.935 33 R CA -0.171 56.007 56.100 0.130 0.000 1.080 33 R CB 0.340 30.713 30.300 0.123 0.000 1.155 33 R HN 0.377 nan 8.270 nan 0.000 0.531 34 L N 2.055 123.407 121.223 0.214 0.000 2.265 34 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 34 L C -0.402 176.610 176.870 0.237 0.000 1.033 34 L CA -0.563 54.442 54.840 0.274 0.000 0.814 34 L CB 1.563 43.861 42.059 0.398 0.000 1.203 34 L HN -0.021 nan 8.230 nan 0.000 0.423 35 I N 5.731 126.387 120.570 0.142 0.000 2.359 35 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 35 I C -2.230 173.902 176.117 0.025 0.000 1.018 35 I CA -1.857 59.471 61.300 0.048 0.000 1.173 35 I CB 1.545 39.569 38.000 0.041 0.000 1.326 35 I HN 0.303 nan 8.210 nan 0.000 0.462 36 P HA 0.195 nan 4.420 nan 0.000 0.279 36 P C -0.813 176.457 177.300 -0.050 0.000 1.239 36 P CA -0.278 62.787 63.100 -0.058 0.000 0.789 36 P CB 1.119 32.706 31.700 -0.189 0.000 0.933 37 V N 3.223 123.123 119.914 -0.024 0.000 2.357 37 V HA 0.637 4.757 4.120 -0.000 0.000 0.281 37 V C 0.712 176.785 176.094 -0.034 0.000 1.015 37 V CA 0.256 62.539 62.300 -0.030 0.000 0.827 37 V CB 0.312 32.127 31.823 -0.013 0.000 1.018 37 V HN 1.021 nan 8.190 nan 0.000 0.432 38 G N 5.179 113.953 108.800 -0.043 0.000 2.593 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.237 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.237 38 G C 0.054 174.936 174.900 -0.031 0.000 1.312 38 G CA 0.317 45.394 45.100 -0.039 0.000 0.896 38 G HN 1.000 nan 8.290 nan 0.000 0.574 39 D N -0.337 120.048 120.400 -0.024 0.000 2.424 39 D HA 0.145 4.785 4.640 -0.000 0.000 0.220 39 D C 0.986 177.285 176.300 -0.002 0.000 1.150 39 D CA 0.662 54.656 54.000 -0.010 0.000 0.831 39 D CB -0.920 39.875 40.800 -0.008 0.000 0.981 39 D HN 0.896 nan 8.370 nan 0.000 0.500 40 N N -1.539 117.154 118.700 -0.012 0.000 2.116 40 N HA 0.061 4.801 4.740 -0.000 0.000 0.230 40 N C -0.741 174.765 175.510 -0.007 0.000 1.326 40 N CA -0.494 52.549 53.050 -0.013 0.000 0.867 40 N CB 0.856 39.318 38.487 -0.041 0.000 1.174 40 N HN -0.160 nan 8.380 nan 0.000 0.506 41 T N 0.715 115.273 114.554 0.007 0.000 2.956 41 T HA 0.420 4.770 4.350 -0.000 0.000 0.312 41 T C -1.314 173.423 174.700 0.062 0.000 1.151 41 T CA -0.448 61.668 62.100 0.027 0.000 1.024 41 T CB 2.892 71.755 68.868 -0.009 0.000 1.140 41 T HN -0.084 nan 8.240 nan 0.000 0.473 42 V N 2.578 122.554 119.914 0.102 0.000 2.623 42 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 42 V C -0.639 175.539 176.094 0.139 0.000 1.054 42 V CA -0.764 61.617 62.300 0.135 0.000 0.882 42 V CB 2.088 34.029 31.823 0.197 0.000 1.002 42 V HN 0.754 nan 8.190 nan 0.000 0.424 43 V N 3.993 123.982 119.914 0.124 0.000 2.347 43 V HA 0.646 4.766 4.120 -0.000 0.000 0.280 43 V C 0.810 176.979 176.094 0.124 0.000 1.021 43 V CA -0.252 62.122 62.300 0.123 0.000 0.847 43 V CB 1.570 33.450 31.823 0.095 0.000 0.990 43 V HN 0.949 nan 8.190 nan 0.000 0.444 44 G N 5.631 114.509 108.800 0.129 0.000 2.322 44 G HA2 0.701 4.661 3.960 -0.000 0.000 0.309 44 G HA3 0.701 4.661 3.960 -0.000 0.000 0.309 44 G C -0.729 174.232 174.900 0.101 0.000 1.121 44 G CA -0.379 44.796 45.100 0.126 0.000 0.886 44 G HN 0.620 nan 8.290 nan 0.000 0.447 45 I N 1.882 122.511 120.570 0.097 0.000 2.465 45 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 45 I C 0.198 176.372 176.117 0.096 0.000 1.014 45 I CA -0.705 60.642 61.300 0.079 0.000 1.093 45 I CB 2.354 40.396 38.000 0.070 0.000 1.267 45 I HN 0.580 nan 8.210 nan 0.000 0.431 46 S N 3.615 119.373 115.700 0.096 0.000 2.638 46 S HA 1.014 5.484 4.470 -0.000 0.000 0.302 46 S C -0.090 174.590 174.600 0.134 0.000 1.096 46 S CA -0.121 58.152 58.200 0.122 0.000 0.953 46 S CB 2.309 65.593 63.200 0.140 0.000 1.107 46 S HN 1.301 nan 8.310 nan 0.000 0.503 47 G N 0.813 109.711 108.800 0.164 0.000 2.428 47 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.202 47 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.202 47 G C -1.025 173.983 174.900 0.180 0.000 1.247 47 G CA -0.311 44.919 45.100 0.217 0.000 1.020 47 G HN 1.031 nan 8.290 nan 0.000 0.529 48 D N 0.728 121.250 120.400 0.203 0.000 2.487 48 D HA 0.113 4.753 4.640 -0.000 0.000 0.243 48 D C 1.631 177.999 176.300 0.112 0.000 1.154 48 D CA -0.278 53.800 54.000 0.129 0.000 0.876 48 D CB 0.346 41.221 40.800 0.125 0.000 1.161 48 D HN 0.264 nan 8.370 nan 0.000 0.478 49 I N 3.163 123.791 120.570 0.096 0.000 2.500 49 I HA -0.219 3.951 4.170 -0.000 0.000 0.252 49 I C 2.570 178.724 176.117 0.062 0.000 1.142 49 I CA 0.702 62.050 61.300 0.080 0.000 1.451 49 I CB -1.376 36.670 38.000 0.075 0.000 1.093 49 I HN 0.427 nan 8.210 nan 0.000 0.430 50 S N 0.590 116.324 115.700 0.058 0.000 2.382 50 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 50 S C 1.562 176.203 174.600 0.070 0.000 1.027 50 S CA 1.182 59.411 58.200 0.049 0.000 0.991 50 S CB -0.365 62.858 63.200 0.038 0.000 0.823 50 S HN 0.341 nan 8.310 nan 0.000 0.469 51 D N 1.142 121.588 120.400 0.076 0.000 2.183 51 D HA 0.020 4.660 4.640 -0.000 0.000 0.203 51 D C 1.829 178.203 176.300 0.123 0.000 0.969 51 D CA 0.950 55.002 54.000 0.087 0.000 0.842 51 D CB -0.362 40.488 40.800 0.084 0.000 0.957 51 D HN 0.469 nan 8.370 nan 0.000 0.484 52 M N 0.337 119.997 119.600 0.099 0.000 2.117 52 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 52 M C 1.865 178.213 176.300 0.080 0.000 1.065 52 M CA 1.441 56.793 55.300 0.086 0.000 1.114 52 M CB 0.053 32.699 32.600 0.078 0.000 1.361 52 M HN -0.107 nan 8.290 nan 0.000 0.408 53 Q N -1.253 118.592 119.800 0.075 0.000 2.170 53 Q HA -0.260 4.080 4.340 -0.000 0.000 0.203 53 Q C 1.864 177.912 176.000 0.080 0.000 0.976 53 Q CA 1.928 57.765 55.803 0.057 0.000 0.858 53 Q CB -0.353 28.406 28.738 0.036 0.000 0.907 53 Q HN 0.720 nan 8.270 nan 0.000 0.433 54 H N 0.463 119.541 119.070 0.013 0.000 2.333 54 H HA -0.026 4.530 4.556 -0.000 0.000 0.302 54 H C 1.796 177.133 175.328 0.015 0.000 1.075 54 H CA 1.472 57.528 56.048 0.013 0.000 1.348 54 H CB -0.010 29.761 29.762 0.014 0.000 1.393 54 H HN 0.118 nan 8.280 nan 0.000 0.509 55 I N 0.572 121.197 120.570 0.092 0.000 2.361 55 I HA -0.211 3.958 4.170 -0.000 0.000 0.251 55 I C 2.212 178.318 176.117 -0.017 0.000 1.133 55 I CA 1.339 62.650 61.300 0.019 0.000 1.413 55 I CB -0.264 37.771 38.000 0.057 0.000 1.073 55 I HN 0.471 nan 8.210 nan 0.000 0.424 56 E N 0.542 120.740 120.200 -0.003 0.000 2.051 56 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 56 E C 2.310 178.884 176.600 -0.042 0.000 0.991 56 E CA 0.999 57.392 56.400 -0.012 0.000 0.799 56 E CB -0.113 29.586 29.700 -0.003 0.000 0.748 56 E HN 0.351 nan 8.360 nan 0.000 0.449 57 R N 0.774 121.232 120.500 -0.070 0.000 2.091 57 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 57 R C 2.445 178.681 176.300 -0.107 0.000 1.136 57 R CA 1.054 57.100 56.100 -0.090 0.000 0.959 57 R CB -0.198 30.038 30.300 -0.108 0.000 0.856 57 R HN 0.159 nan 8.270 nan 0.000 0.437 58 L N 0.501 121.633 121.223 -0.150 0.000 2.083 58 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 58 L C 2.419 179.292 176.870 0.005 0.000 1.083 58 L CA 1.134 55.932 54.840 -0.070 0.000 0.752 58 L CB -0.396 41.638 42.059 -0.041 0.000 0.899 58 L HN 0.302 nan 8.230 nan 0.000 0.433 59 L N -0.356 120.871 121.223 0.006 0.000 2.056 59 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 59 L C 2.593 179.436 176.870 -0.043 0.000 1.078 59 L CA 1.371 56.216 54.840 0.007 0.000 0.749 59 L CB -0.399 41.668 42.059 0.014 0.000 0.901 59 L HN 0.217 nan 8.230 nan 0.000 0.433 60 K N -0.127 120.241 120.400 -0.053 0.000 2.148 60 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 60 K C 1.560 178.104 176.600 -0.093 0.000 1.050 60 K CA 1.519 57.764 56.287 -0.069 0.000 0.942 60 K CB -0.107 32.357 32.500 -0.060 0.000 0.724 60 K HN 0.249 nan 8.250 nan 0.000 0.446 61 D N 0.817 121.161 120.400 -0.095 0.000 2.149 61 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 61 D C 1.725 177.921 176.300 -0.174 0.000 0.972 61 D CA 0.591 54.518 54.000 -0.121 0.000 0.835 61 D CB 0.118 40.862 40.800 -0.093 0.000 0.966 61 D HN 0.010 nan 8.370 nan 0.000 0.476 62 L N 0.179 121.295 121.223 -0.179 0.000 2.013 62 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 62 L C 2.176 178.923 176.870 -0.204 0.000 1.073 62 L CA 1.003 55.698 54.840 -0.240 0.000 0.753 62 L CB -0.249 41.664 42.059 -0.244 0.000 0.890 62 L HN 0.074 nan 8.230 nan 0.000 0.432 63 V N -0.917 118.900 119.914 -0.161 0.000 2.358 63 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 63 V C 2.489 178.461 176.094 -0.204 0.000 1.047 63 V CA 2.213 64.425 62.300 -0.146 0.000 1.035 63 V CB -0.657 31.103 31.823 -0.105 0.000 0.658 63 V HN 0.485 nan 8.190 nan 0.000 0.452 64 T N -0.464 113.938 114.554 -0.252 0.000 2.674 64 T HA -0.226 4.124 4.350 -0.000 0.000 0.265 64 T C 1.923 176.163 174.700 -0.767 0.000 1.039 64 T CA 1.872 63.740 62.100 -0.388 0.000 1.150 64 T CB -0.200 68.480 68.868 -0.312 0.000 0.864 64 T HN 0.497 nan 8.240 nan 0.000 0.427 65 E N 0.935 120.735 120.200 -0.666 0.000 2.268 65 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 65 E C 1.929 178.300 176.600 -0.382 0.000 0.995 65 E CA 0.828 56.821 56.400 -0.679 0.000 0.836 65 E CB -0.155 29.366 29.700 -0.299 0.000 0.763 65 E HN 0.453 nan 8.360 nan 0.000 0.491 66 N N -0.698 117.832 118.700 -0.283 0.000 2.354 66 N HA -0.029 4.711 4.740 -0.000 0.000 0.179 66 N C 1.401 176.850 175.510 -0.102 0.000 1.021 66 N CA 1.039 53.999 53.050 -0.151 0.000 0.887 66 N CB -0.041 38.376 38.487 -0.117 0.000 0.974 66 N HN 0.171 nan 8.380 nan 0.000 0.437 67 A N -0.705 122.026 122.820 -0.149 0.000 2.067 67 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 67 A C -0.157 177.473 177.584 0.076 0.000 1.156 67 A CA 0.161 52.168 52.037 -0.049 0.000 0.683 67 A CB -0.574 18.389 19.000 -0.062 0.000 0.808 67 A HN 0.304 nan 8.150 nan 0.000 0.455 68 Y N 1.716 121.998 120.300 -0.030 0.000 2.632 68 Y HA 0.118 4.668 4.550 -0.000 0.000 0.329 68 Y C 0.418 176.302 175.900 -0.026 0.000 1.174 68 Y CA -0.099 57.984 58.100 -0.028 0.000 1.469 68 Y CB -0.257 38.184 38.460 -0.031 0.000 1.242 68 Y HN 0.392 nan 8.280 nan 0.000 0.540 69 D N 1.236 121.716 120.400 0.134 0.000 2.737 69 D HA -0.268 4.372 4.640 -0.000 0.000 0.233 69 D C -0.522 175.806 176.300 0.047 0.000 1.155 69 D CA 0.768 54.801 54.000 0.056 0.000 0.667 69 D CB -1.096 39.723 40.800 0.031 0.000 1.060 69 D HN 0.436 nan 8.370 nan 0.000 0.427 70 N N 0.345 119.076 118.700 0.052 0.000 2.623 70 N HA 0.203 4.943 4.740 -0.000 0.000 0.256 70 N C -1.623 173.901 175.510 0.023 0.000 1.045 70 N CA -1.737 51.331 53.050 0.030 0.000 0.863 70 N CB 1.451 39.952 38.487 0.023 0.000 1.182 70 N HN -0.160 nan 8.380 nan 0.000 0.523 71 P HA -0.002 nan 4.420 nan 0.000 0.226 71 P C 0.453 177.759 177.300 0.010 0.000 1.153 71 P CA 0.717 63.825 63.100 0.013 0.000 0.777 71 P CB 0.647 32.352 31.700 0.009 0.000 0.794 72 L N -1.045 120.184 121.223 0.010 0.000 2.928 72 L HA 0.366 4.706 4.340 -0.000 0.000 0.246 72 L C 2.046 178.922 176.870 0.009 0.000 1.239 72 L CA -0.241 54.605 54.840 0.009 0.000 1.035 72 L CB -0.248 41.817 42.059 0.011 0.000 1.360 72 L HN -0.162 nan 8.230 nan 0.000 0.529 73 A N 0.753 123.577 122.820 0.006 0.000 2.019 73 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 73 A C 1.353 178.934 177.584 -0.004 0.000 1.164 73 A CA 1.833 53.870 52.037 -0.000 0.000 0.644 73 A CB -0.363 18.634 19.000 -0.006 0.000 0.805 73 A HN 0.615 nan 8.150 nan 0.000 0.449 74 D N -2.087 118.311 120.400 -0.003 0.000 2.463 74 D HA 0.582 5.221 4.640 -0.000 0.000 0.224 74 D C 0.409 176.707 176.300 -0.004 0.000 1.174 74 D CA 0.528 54.525 54.000 -0.006 0.000 0.829 74 D CB 0.400 41.196 40.800 -0.006 0.000 0.993 74 D HN 0.373 nan 8.370 nan 0.000 0.497 75 A N 0.442 123.262 122.820 0.000 0.000 2.686 75 A HA 0.352 4.672 4.320 -0.000 0.000 0.178 75 A C 0.774 178.362 177.584 0.006 0.000 1.076 75 A CA -0.336 51.702 52.037 0.002 0.000 1.681 75 A CB -0.211 18.791 19.000 0.003 0.000 2.250 75 A HN -0.037 nan 8.150 nan 0.000 0.846 76 E N 0.751 120.958 120.200 0.011 0.000 2.267 76 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 76 E C 0.021 176.642 176.600 0.036 0.000 0.998 76 E CA 1.286 57.698 56.400 0.019 0.000 0.830 76 E CB 0.137 29.848 29.700 0.018 0.000 0.751 76 E HN 0.419 nan 8.360 nan 0.000 0.491 77 E N -0.223 119.998 120.200 0.035 0.000 3.167 77 E HA 0.293 4.643 4.350 -0.000 0.000 0.210 77 E C -0.717 175.918 176.600 0.057 0.000 1.004 77 E CA -0.160 56.273 56.400 0.055 0.000 1.256 77 E CB 0.903 30.621 29.700 0.031 0.000 1.193 77 E HN 0.113 nan 8.360 nan 0.000 0.448 78 A N 0.710 123.559 122.820 0.048 0.000 2.271 78 A HA 0.533 4.853 4.320 -0.000 0.000 0.288 78 A C 0.318 177.939 177.584 0.061 0.000 1.094 78 A CA -0.509 51.544 52.037 0.027 0.000 0.828 78 A CB 0.523 19.520 19.000 -0.005 0.000 1.091 78 A HN 0.326 nan 8.150 nan 0.000 0.493 79 L N 1.542 122.789 121.223 0.039 0.000 2.453 79 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 79 L C 0.510 177.301 176.870 -0.132 0.000 1.182 79 L CA 0.117 54.997 54.840 0.066 0.000 0.858 79 L CB 0.248 42.322 42.059 0.025 0.000 1.120 79 L HN 0.658 nan 8.230 nan 0.000 0.474 80 E N 3.986 123.917 120.200 -0.449 0.000 2.212 80 E HA 0.241 4.591 4.350 -0.000 0.000 0.270 80 E C -1.784 174.509 176.600 -0.512 0.000 0.956 80 E CA -1.817 54.185 56.400 -0.662 0.000 0.825 80 E CB 1.688 30.614 29.700 -1.290 0.000 1.167 80 E HN 0.275 nan 8.360 nan 0.000 0.400 81 P HA -0.195 nan 4.420 nan 0.000 0.216 81 P C 1.382 178.201 177.300 -0.802 0.000 1.153 81 P CA 1.826 64.615 63.100 -0.519 0.000 0.858 81 P CB 0.202 31.591 31.700 -0.520 0.000 0.789 82 S N -2.494 112.655 115.700 -0.919 0.000 2.423 82 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 82 S C 1.745 176.332 174.600 -0.022 0.000 1.014 82 S CA 1.038 58.883 58.200 -0.593 0.000 0.965 82 S CB -1.514 61.526 63.200 -0.266 0.000 0.785 82 S HN 0.062 nan 8.310 nan 0.000 0.495 83 Y N 1.606 121.834 120.300 -0.119 0.000 2.243 83 Y HA 0.287 4.837 4.550 -0.000 0.000 0.293 83 Y C 2.289 178.195 175.900 0.010 0.000 1.124 83 Y CA -0.698 57.380 58.100 -0.036 0.000 1.159 83 Y CB -1.074 37.350 38.460 -0.061 0.000 1.008 83 Y HN 0.247 nan 8.280 nan 0.000 0.527 84 I N -1.092 119.560 120.570 0.136 0.000 2.226 84 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 84 I C 2.309 178.516 176.117 0.149 0.000 1.100 84 I CA 1.420 62.799 61.300 0.133 0.000 1.374 84 I CB -0.478 37.557 38.000 0.059 0.000 1.057 84 I HN 0.056 nan 8.210 nan 0.000 0.413 85 F N 2.019 121.974 119.950 0.008 0.000 2.031 85 F HA -0.255 4.272 4.527 -0.000 0.000 0.295 85 F C 2.530 178.391 175.800 0.101 0.000 1.133 85 F CA 2.062 60.106 58.000 0.074 0.000 1.188 85 F CB -0.345 38.748 39.000 0.157 0.000 0.974 85 F HN -0.063 nan 8.300 nan 0.000 0.473 86 E N -0.634 119.648 120.200 0.136 0.000 2.147 86 E HA -0.321 4.029 4.350 -0.000 0.000 0.199 86 E C 2.069 178.657 176.600 -0.021 0.000 1.005 86 E CA 1.915 58.351 56.400 0.061 0.000 0.810 86 E CB -0.785 29.028 29.700 0.188 0.000 0.736 86 E HN 0.628 nan 8.360 nan 0.000 0.460 87 Y N 0.402 120.656 120.300 -0.077 0.000 2.133 87 Y HA -0.140 4.410 4.550 -0.000 0.000 0.287 87 Y C 1.848 177.674 175.900 -0.123 0.000 1.134 87 Y CA 1.764 59.819 58.100 -0.075 0.000 1.133 87 Y CB -0.472 37.962 38.460 -0.043 0.000 0.987 87 Y HN 0.038 nan 8.280 nan 0.000 0.502 88 L N -0.134 120.879 121.223 -0.349 0.000 2.042 88 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 88 L C 2.789 179.399 176.870 -0.434 0.000 1.076 88 L CA 1.286 55.859 54.840 -0.445 0.000 0.749 88 L CB -1.137 40.751 42.059 -0.284 0.000 0.893 88 L HN 0.366 nan 8.230 nan 0.000 0.432 89 A N -0.399 122.104 122.820 -0.528 0.000 1.908 89 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 89 A C 2.356 179.810 177.584 -0.217 0.000 1.181 89 A CA 2.391 54.162 52.037 -0.442 0.000 0.627 89 A CB -0.905 17.743 19.000 -0.588 0.000 0.818 89 A HN 0.393 nan 8.150 nan 0.000 0.445 90 T N -0.343 114.096 114.554 -0.193 0.000 2.746 90 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 90 T C 1.892 176.529 174.700 -0.105 0.000 1.039 90 T CA 1.605 63.653 62.100 -0.086 0.000 1.142 90 T CB -0.428 68.413 68.868 -0.046 0.000 0.866 90 T HN 0.171 nan 8.240 nan 0.000 0.444 91 V N 1.815 121.579 119.914 -0.250 0.000 2.295 91 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 91 V C 2.612 178.620 176.094 -0.143 0.000 1.049 91 V CA 1.365 63.527 62.300 -0.230 0.000 1.024 91 V CB -0.578 31.019 31.823 -0.377 0.000 0.648 91 V HN 0.427 nan 8.190 nan 0.000 0.447 92 M N -1.042 118.467 119.600 -0.151 0.000 2.108 92 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 92 M C 2.257 178.528 176.300 -0.048 0.000 1.066 92 M CA 1.960 57.194 55.300 -0.110 0.000 1.107 92 M CB -1.316 31.201 32.600 -0.139 0.000 1.356 92 M HN 0.486 nan 8.290 nan 0.000 0.406 93 Y N 1.169 121.394 120.300 -0.125 0.000 2.263 93 Y HA -0.167 4.383 4.550 -0.000 0.000 0.292 93 Y C 2.430 178.289 175.900 -0.069 0.000 1.130 93 Y CA 1.644 59.692 58.100 -0.086 0.000 1.179 93 Y CB -0.254 38.166 38.460 -0.068 0.000 0.998 93 Y HN 0.335 nan 8.280 nan 0.000 0.532 94 Q N -0.613 119.129 119.800 -0.096 0.000 2.079 94 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 94 Q C 2.265 178.168 176.000 -0.162 0.000 0.974 94 Q CA 1.115 56.834 55.803 -0.139 0.000 0.840 94 Q CB -0.063 28.642 28.738 -0.054 0.000 0.898 94 Q HN 0.290 nan 8.270 nan 0.000 0.430 95 R N 0.728 121.150 120.500 -0.130 0.000 2.096 95 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 95 R C 2.258 178.474 176.300 -0.140 0.000 1.127 95 R CA 1.636 57.668 56.100 -0.114 0.000 0.968 95 R CB -0.416 29.828 30.300 -0.093 0.000 0.861 95 R HN 0.270 nan 8.270 nan 0.000 0.440 96 R N 0.416 120.804 120.500 -0.186 0.000 2.092 96 R HA 0.049 4.389 4.340 -0.000 0.000 0.231 96 R C 1.818 177.980 176.300 -0.230 0.000 1.119 96 R CA 1.993 57.975 56.100 -0.198 0.000 0.970 96 R CB -0.723 29.461 30.300 -0.193 0.000 0.864 96 R HN -0.075 nan 8.270 nan 0.000 0.440 97 S N 0.349 115.847 115.700 -0.336 0.000 2.481 97 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 97 S C 0.999 175.500 174.600 -0.164 0.000 0.996 97 S CA 1.078 59.099 58.200 -0.297 0.000 0.942 97 S CB -0.023 62.928 63.200 -0.416 0.000 0.768 97 S HN 0.429 nan 8.310 nan 0.000 0.520 98 K N 0.731 121.052 120.400 -0.133 0.000 2.387 98 K HA 0.284 4.604 4.320 -0.000 0.000 0.198 98 K C -0.139 176.425 176.600 -0.061 0.000 1.022 98 K CA -0.113 56.125 56.287 -0.081 0.000 1.128 98 K CB 0.170 32.630 32.500 -0.067 0.000 0.853 98 K HN 0.069 nan 8.250 nan 0.000 0.523 99 M N 0.417 119.975 119.600 -0.071 0.000 2.653 99 M HA -0.243 4.237 4.480 -0.000 0.000 0.203 99 M C -0.515 175.774 176.300 -0.018 0.000 0.502 99 M CA 0.941 56.216 55.300 -0.042 0.000 0.601 99 M CB -2.614 29.971 32.600 -0.024 0.000 2.228 99 M HN 0.436 nan 8.290 nan 0.000 0.711 100 N N 0.797 119.479 118.700 -0.031 0.000 2.726 100 N HA 0.291 5.031 4.740 -0.000 0.000 0.253 100 N C -2.698 172.800 175.510 -0.020 0.000 1.530 100 N CA -1.005 52.042 53.050 -0.005 0.000 0.772 100 N CB 1.885 40.362 38.487 -0.016 0.000 1.220 100 N HN 0.035 nan 8.380 nan 0.000 0.508 101 P HA 0.114 nan 4.420 nan 0.000 0.274 101 P C -0.525 176.783 177.300 0.013 0.000 1.246 101 P CA -0.295 62.775 63.100 -0.049 0.000 0.795 101 P CB 1.661 33.271 31.700 -0.150 0.000 1.006 102 L N 1.859 123.066 121.223 -0.027 0.000 2.259 102 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 102 L C 0.886 177.789 176.870 0.055 0.000 1.051 102 L CA -0.537 54.314 54.840 0.018 0.000 0.824 102 L CB 0.347 42.395 42.059 -0.018 0.000 1.206 102 L HN 0.477 nan 8.230 nan 0.000 0.429 103 W N 5.711 126.996 121.300 -0.025 0.000 1.319 103 W HA 0.071 4.731 4.660 -0.000 0.000 0.506 103 W C -0.457 176.064 176.519 0.003 0.000 0.626 103 W CA 0.054 57.396 57.345 -0.006 0.000 2.268 103 W CB -0.154 29.308 29.460 0.004 0.000 1.536 103 W HN 0.666 nan 8.180 nan 0.000 0.199 104 N N 0.960 119.688 118.700 0.045 0.000 2.831 104 N HA 0.730 5.470 4.740 -0.000 0.000 0.276 104 N C -1.394 174.083 175.510 -0.056 0.000 1.416 104 N CA -0.792 52.284 53.050 0.043 0.000 0.799 104 N CB 1.597 40.099 38.487 0.024 0.000 1.554 104 N HN -0.017 nan 8.380 nan 0.000 0.541 105 A N 0.648 123.437 122.820 -0.052 0.000 2.402 105 A HA 0.722 5.042 4.320 -0.000 0.000 0.291 105 A C -1.363 176.123 177.584 -0.162 0.000 1.051 105 A CA -0.350 51.582 52.037 -0.176 0.000 0.716 105 A CB 0.263 19.279 19.000 0.027 0.000 1.223 105 A HN 0.568 nan 8.150 nan 0.000 0.425 106 I N 2.113 122.495 120.570 -0.313 0.000 2.646 106 I HA 0.563 4.733 4.170 -0.000 0.000 0.299 106 I C -0.732 175.334 176.117 -0.085 0.000 1.036 106 I CA -0.678 60.543 61.300 -0.131 0.000 1.074 106 I CB 2.308 40.249 38.000 -0.098 0.000 1.258 106 I HN 0.520 nan 8.210 nan 0.000 0.430 107 I N 5.136 125.749 120.570 0.071 0.000 2.478 107 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 107 I C -0.927 175.302 176.117 0.187 0.000 1.042 107 I CA -0.801 60.590 61.300 0.152 0.000 1.067 107 I CB 2.153 40.253 38.000 0.166 0.000 1.233 107 I HN 0.134 nan 8.210 nan 0.000 0.431 108 V N 5.809 125.887 119.914 0.273 0.000 2.350 108 V HA 0.630 4.750 4.120 -0.000 0.000 0.276 108 V C 0.312 176.590 176.094 0.307 0.000 1.028 108 V CA -0.385 62.107 62.300 0.320 0.000 0.860 108 V CB 1.245 33.378 31.823 0.516 0.000 0.990 108 V HN 0.792 nan 8.190 nan 0.000 0.453 109 A N 4.046 127.002 122.820 0.228 0.000 2.331 109 A HA 1.005 5.325 4.320 -0.000 0.000 0.320 109 A C 0.213 177.900 177.584 0.172 0.000 1.138 109 A CA 0.131 52.284 52.037 0.193 0.000 0.790 109 A CB 1.567 20.651 19.000 0.139 0.000 1.206 109 A HN 1.209 nan 8.150 nan 0.000 0.470 110 G N -0.489 108.415 108.800 0.174 0.000 2.488 110 G HA2 0.548 4.508 3.960 -0.000 0.000 0.301 110 G HA3 0.548 4.508 3.960 -0.000 0.000 0.301 110 G C -1.883 173.059 174.900 0.069 0.000 1.339 110 G CA -0.305 44.851 45.100 0.093 0.000 0.803 110 G HN 1.134 nan 8.290 nan 0.000 0.482 111 V N 1.500 121.421 119.914 0.012 0.000 2.487 111 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 111 V C -0.141 175.928 176.094 -0.041 0.000 1.028 111 V CA -0.914 61.381 62.300 -0.009 0.000 0.860 111 V CB 1.468 33.275 31.823 -0.026 0.000 0.991 111 V HN 0.714 nan 8.190 nan 0.000 0.427 112 Q N 1.794 121.571 119.800 -0.038 0.000 2.500 112 Q HA 0.165 4.505 4.340 -0.000 0.000 0.215 112 Q C 1.643 177.601 176.000 -0.070 0.000 1.062 112 Q CA 0.476 56.228 55.803 -0.084 0.000 0.996 112 Q CB 0.630 29.335 28.738 -0.055 0.000 1.239 112 Q HN 0.937 nan 8.270 nan 0.000 0.578 113 S N 0.359 116.010 115.700 -0.081 0.000 2.402 113 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 113 S C 1.018 175.601 174.600 -0.030 0.000 1.021 113 S CA 1.317 59.486 58.200 -0.052 0.000 0.974 113 S CB -0.222 62.949 63.200 -0.049 0.000 0.800 113 S HN 0.694 nan 8.310 nan 0.000 0.484 114 N N 1.355 120.040 118.700 -0.025 0.000 2.383 114 N HA 0.220 4.960 4.740 -0.000 0.000 0.192 114 N C 1.233 176.735 175.510 -0.015 0.000 1.141 114 N CA 0.716 53.758 53.050 -0.014 0.000 0.851 114 N CB -0.380 38.103 38.487 -0.006 0.000 0.976 114 N HN 0.641 nan 8.380 nan 0.000 0.465 115 G N -0.289 108.499 108.800 -0.021 0.000 2.217 115 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 115 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 115 G C -0.548 174.334 174.900 -0.029 0.000 0.990 115 G CA 0.106 45.192 45.100 -0.024 0.000 0.627 115 G HN 0.457 nan 8.290 nan 0.000 0.522 116 D N 1.744 122.134 120.400 -0.018 0.000 2.455 116 D HA 0.441 5.081 4.640 -0.000 0.000 0.241 116 D C 0.954 177.252 176.300 -0.004 0.000 1.138 116 D CA 0.459 54.452 54.000 -0.012 0.000 0.877 116 D CB 0.580 41.385 40.800 0.008 0.000 1.187 116 D HN 0.498 nan 8.370 nan 0.000 0.451 117 Q N 1.109 120.890 119.800 -0.032 0.000 2.314 117 Q HA 0.415 4.755 4.340 -0.000 0.000 0.258 117 Q C -0.695 175.319 176.000 0.022 0.000 0.954 117 Q CA -0.042 55.739 55.803 -0.037 0.000 0.890 117 Q CB 0.712 29.386 28.738 -0.108 0.000 1.210 117 Q HN 0.406 nan 8.270 nan 0.000 0.410 118 F N 2.802 122.698 119.950 -0.089 0.000 2.507 118 F HA 0.662 5.189 4.527 -0.000 0.000 0.325 118 F C -1.710 174.037 175.800 -0.088 0.000 1.116 118 F CA -1.241 56.702 58.000 -0.095 0.000 0.930 118 F CB 1.142 40.087 39.000 -0.092 0.000 1.146 118 F HN 0.461 nan 8.300 nan 0.000 0.447 119 L N 6.837 127.675 121.223 -0.643 0.000 2.661 119 L HA 0.572 4.912 4.340 -0.000 0.000 0.263 119 L C -1.450 175.067 176.870 -0.588 0.000 0.956 119 L CA -0.190 54.437 54.840 -0.355 0.000 0.918 119 L CB 1.548 43.505 42.059 -0.171 0.000 1.280 119 L HN 0.789 nan 8.230 nan 0.000 0.416 120 R N 2.816 123.027 120.500 -0.481 0.000 2.680 120 R HA 0.511 4.851 4.340 -0.000 0.000 0.269 120 R C -2.089 174.141 176.300 -0.116 0.000 1.026 120 R CA -0.694 55.077 56.100 -0.548 0.000 0.889 120 R CB 1.822 31.347 30.300 -1.292 0.000 1.241 120 R HN 0.554 nan 8.270 nan 0.000 0.463 121 Y N 2.704 122.889 120.300 -0.192 0.000 2.487 121 Y HA 0.718 5.268 4.550 -0.000 0.000 0.337 121 Y C -1.571 174.347 175.900 0.030 0.000 1.076 121 Y CA -0.600 57.441 58.100 -0.099 0.000 1.115 121 Y CB 1.882 40.085 38.460 -0.428 0.000 1.235 121 Y HN 0.321 nan 8.280 nan 0.000 0.468 122 V N 6.273 125.937 119.914 -0.416 0.000 2.851 122 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 122 V C -1.788 173.880 176.094 -0.709 0.000 1.129 122 V CA -0.430 61.655 62.300 -0.358 0.000 0.932 122 V CB 1.814 33.495 31.823 -0.235 0.000 1.024 122 V HN 1.084 nan 8.190 nan 0.000 0.426 123 N N 4.406 122.840 118.700 -0.444 0.000 2.966 123 N HA 0.401 5.141 4.740 -0.000 0.000 0.314 123 N C 0.894 176.291 175.510 -0.188 0.000 1.397 123 N CA -0.338 52.507 53.050 -0.341 0.000 0.776 123 N CB 0.864 39.247 38.487 -0.175 0.000 1.576 123 N HN 0.799 nan 8.380 nan 0.000 0.592 124 L N -2.326 118.777 121.223 -0.200 0.000 2.351 124 L HA 0.040 4.380 4.340 -0.000 0.000 0.220 124 L C 0.631 177.388 176.870 -0.190 0.000 1.127 124 L CA 1.460 56.155 54.840 -0.241 0.000 0.786 124 L CB -0.509 41.279 42.059 -0.453 0.000 0.914 124 L HN 0.451 nan 8.230 nan 0.000 0.443 125 L N 0.177 121.334 121.223 -0.109 0.000 2.616 125 L HA 0.364 4.704 4.340 -0.000 0.000 0.229 125 L C 1.607 178.526 176.870 0.082 0.000 1.110 125 L CA 0.475 55.294 54.840 -0.035 0.000 0.884 125 L CB 0.035 42.094 42.059 -0.001 0.000 1.115 125 L HN 0.561 nan 8.230 nan 0.000 0.481 126 G N 0.271 109.107 108.800 0.060 0.000 2.176 126 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 126 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 126 G C 0.278 175.229 174.900 0.084 0.000 0.979 126 G CA 0.019 45.201 45.100 0.136 0.000 0.641 126 G HN 0.079 nan 8.290 nan 0.000 0.530 127 V N 2.156 122.129 119.914 0.099 0.000 2.572 127 V HA 0.558 4.678 4.120 -0.000 0.000 0.291 127 V C 0.983 177.165 176.094 0.147 0.000 1.039 127 V CA 0.898 63.287 62.300 0.149 0.000 1.055 127 V CB 1.149 33.113 31.823 0.236 0.000 0.969 127 V HN 0.890 nan 8.190 nan 0.000 0.482 128 T N 2.858 117.511 114.554 0.165 0.000 2.876 128 T HA 0.832 5.182 4.350 -0.000 0.000 0.289 128 T C -1.059 173.747 174.700 0.176 0.000 1.014 128 T CA -0.681 61.526 62.100 0.178 0.000 0.986 128 T CB 1.831 70.891 68.868 0.320 0.000 1.021 128 T HN 0.714 nan 8.240 nan 0.000 0.458 129 Y N -1.331 119.070 120.300 0.167 0.000 2.592 129 Y HA 0.816 5.365 4.550 -0.000 0.000 0.334 129 Y C -0.670 175.187 175.900 -0.072 0.000 1.136 129 Y CA -1.272 56.831 58.100 0.005 0.000 1.042 129 Y CB 1.138 39.567 38.460 -0.052 0.000 1.325 129 Y HN 0.791 nan 8.280 nan 0.000 0.457 130 S N 1.147 116.893 115.700 0.077 0.000 2.568 130 S HA 0.891 5.361 4.470 -0.000 0.000 0.293 130 S C -1.172 173.409 174.600 -0.031 0.000 1.089 130 S CA -0.147 58.009 58.200 -0.073 0.000 0.945 130 S CB 1.686 64.757 63.200 -0.217 0.000 1.077 130 S HN 1.034 nan 8.310 nan 0.000 0.485 131 S N 1.961 117.626 115.700 -0.058 0.000 2.595 131 S HA 0.514 4.984 4.470 -0.000 0.000 0.270 131 S C -2.556 172.010 174.600 -0.056 0.000 1.145 131 S CA -0.858 57.311 58.200 -0.051 0.000 0.825 131 S CB 1.196 64.375 63.200 -0.035 0.000 1.107 131 S HN 0.442 nan 8.310 nan 0.000 0.461 132 P HA 0.047 nan 4.420 nan 0.000 0.222 132 P C 0.172 177.463 177.300 -0.015 0.000 1.147 132 P CA 1.185 64.265 63.100 -0.034 0.000 0.790 132 P CB -0.005 31.681 31.700 -0.025 0.000 0.780 133 T N -3.094 111.452 114.554 -0.013 0.000 2.912 133 T HA 0.681 5.031 4.350 -0.000 0.000 0.299 133 T C -1.034 173.670 174.700 0.008 0.000 1.052 133 T CA -0.828 61.274 62.100 0.004 0.000 0.996 133 T CB 1.272 70.142 68.868 0.003 0.000 1.070 133 T HN -0.220 nan 8.240 nan 0.000 0.465 134 L N 1.566 122.809 121.223 0.032 0.000 2.445 134 L HA 0.885 5.225 4.340 -0.000 0.000 0.262 134 L C -0.570 176.345 176.870 0.075 0.000 0.974 134 L CA -1.155 53.721 54.840 0.059 0.000 0.822 134 L CB 2.237 44.351 42.059 0.092 0.000 1.339 134 L HN 1.123 nan 8.230 nan 0.000 0.409 135 A N 0.790 123.653 122.820 0.072 0.000 2.574 135 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 135 A C -0.604 177.045 177.584 0.108 0.000 1.062 135 A CA -0.443 51.645 52.037 0.085 0.000 0.686 135 A CB 2.047 21.072 19.000 0.042 0.000 1.285 135 A HN 0.627 nan 8.150 nan 0.000 0.403 136 T N -0.754 113.898 114.554 0.162 0.000 2.945 136 T HA 0.721 5.071 4.350 -0.000 0.000 0.286 136 T C 1.094 175.889 174.700 0.158 0.000 1.025 136 T CA 0.652 62.879 62.100 0.211 0.000 1.039 136 T CB 1.153 70.186 68.868 0.275 0.000 1.068 136 T HN 2.641 nan 8.240 nan 0.000 0.497 137 G N 1.539 110.435 108.800 0.161 0.000 2.685 137 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.329 137 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.329 137 G C 0.557 175.554 174.900 0.163 0.000 1.271 137 G CA 0.958 46.166 45.100 0.180 0.000 1.003 137 G HN 0.905 nan 8.290 nan 0.000 0.549 138 F N 2.633 122.670 119.950 0.145 0.000 2.126 138 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 138 F C 2.885 178.762 175.800 0.129 0.000 1.096 138 F CA 2.788 60.903 58.000 0.192 0.000 1.255 138 F CB -0.582 38.507 39.000 0.149 0.000 0.997 138 F HN 0.478 nan 8.300 nan 0.000 0.479 139 G N -0.880 108.079 108.800 0.265 0.000 2.498 139 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 139 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 139 G C 1.743 176.653 174.900 0.017 0.000 1.119 139 G CA 0.644 45.834 45.100 0.151 0.000 0.766 139 G HN 0.542 nan 8.290 nan 0.000 0.552 140 A N 0.400 123.162 122.820 -0.097 0.000 1.969 140 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 140 A C 2.015 179.436 177.584 -0.271 0.000 1.169 140 A CA 1.660 53.565 52.037 -0.221 0.000 0.635 140 A CB -0.479 18.311 19.000 -0.349 0.000 0.810 140 A HN 0.529 nan 8.150 nan 0.000 0.445 141 H N -1.565 117.423 119.070 -0.137 0.000 2.415 141 H HA 0.187 4.743 4.556 -0.000 0.000 0.297 141 H C 1.951 177.200 175.328 -0.132 0.000 1.048 141 H CA 1.603 57.538 56.048 -0.188 0.000 1.365 141 H CB 0.020 29.562 29.762 -0.366 0.000 1.421 141 H HN 0.402 nan 8.280 nan 0.000 0.533 142 M N -1.010 118.609 119.600 0.031 0.000 2.571 142 M HA 0.254 4.734 4.480 -0.000 0.000 0.259 142 M C 2.175 178.513 176.300 0.064 0.000 1.205 142 M CA 0.499 55.840 55.300 0.069 0.000 1.138 142 M CB 0.686 33.382 32.600 0.160 0.000 1.329 142 M HN 0.269 nan 8.290 nan 0.000 0.503 143 A N 0.862 123.716 122.820 0.058 0.000 1.903 143 A HA -0.034 4.286 4.320 -0.000 0.000 0.213 143 A C 1.809 179.403 177.584 0.016 0.000 1.185 143 A CA 1.125 53.186 52.037 0.040 0.000 0.628 143 A CB -0.528 18.499 19.000 0.045 0.000 0.830 143 A HN 0.351 nan 8.150 nan 0.000 0.446 144 N N 0.418 119.116 118.700 -0.003 0.000 2.061 144 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 144 N C -0.790 174.711 175.510 -0.015 0.000 1.030 144 N CA 1.935 54.974 53.050 -0.018 0.000 0.856 144 N CB -1.583 36.874 38.487 -0.050 0.000 1.023 144 N HN 0.264 nan 8.380 nan 0.000 0.424 145 P HA -0.093 nan 4.420 nan 0.000 0.216 145 P C 1.600 178.899 177.300 -0.003 0.000 1.150 145 P CA 0.950 64.044 63.100 -0.009 0.000 0.843 145 P CB 0.035 31.733 31.700 -0.002 0.000 0.787 146 L N -1.873 119.353 121.223 0.006 0.000 2.068 146 L HA -0.079 4.261 4.340 -0.000 0.000 0.204 146 L C 2.387 179.261 176.870 0.006 0.000 1.076 146 L CA 1.100 55.945 54.840 0.008 0.000 0.753 146 L CB -0.937 41.131 42.059 0.015 0.000 0.910 146 L HN -0.076 nan 8.230 nan 0.000 0.439 147 L N -0.478 120.749 121.223 0.007 0.000 2.191 147 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 147 L C 2.579 179.452 176.870 0.004 0.000 1.103 147 L CA 1.036 55.882 54.840 0.009 0.000 0.769 147 L CB -0.487 41.580 42.059 0.014 0.000 0.908 147 L HN 0.219 nan 8.230 nan 0.000 0.438 148 R N 0.163 120.661 120.500 -0.004 0.000 2.280 148 R HA -0.087 4.253 4.340 -0.000 0.000 0.207 148 R C 1.916 178.211 176.300 -0.007 0.000 1.043 148 R CA 0.625 56.719 56.100 -0.009 0.000 1.006 148 R CB -0.023 30.265 30.300 -0.019 0.000 0.885 148 R HN 0.318 nan 8.270 nan 0.000 0.467 149 K N -0.169 120.229 120.400 -0.004 0.000 2.418 149 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 149 K C 1.486 178.085 176.600 -0.000 0.000 1.035 149 K CA 0.426 56.711 56.287 -0.003 0.000 1.003 149 K CB 0.531 33.029 32.500 -0.003 0.000 0.793 149 K HN -0.004 nan 8.250 nan 0.000 0.494 150 V N 0.345 120.261 119.914 0.004 0.000 2.521 150 V HA -0.033 4.087 4.120 -0.000 0.000 0.239 150 V C 0.760 176.861 176.094 0.010 0.000 1.053 150 V CA 0.500 62.805 62.300 0.008 0.000 1.073 150 V CB 0.816 32.646 31.823 0.012 0.000 0.746 150 V HN 0.068 nan 8.190 nan 0.000 0.476 151 V N -1.365 118.555 119.914 0.010 0.000 2.276 151 V HA 0.520 4.640 4.120 -0.000 0.000 0.268 151 V C 0.315 176.407 176.094 -0.004 0.000 1.032 151 V CA -0.283 62.022 62.300 0.008 0.000 0.810 151 V CB 0.785 32.618 31.823 0.017 0.000 1.060 151 V HN 0.241 nan 8.190 nan 0.000 0.446 152 D N 3.183 123.579 120.400 -0.007 0.000 2.289 152 D HA 0.051 4.691 4.640 -0.000 0.000 0.207 152 D C 1.029 177.318 176.300 -0.019 0.000 0.966 152 D CA 0.922 54.913 54.000 -0.015 0.000 0.868 152 D CB 0.540 41.332 40.800 -0.014 0.000 0.943 152 D HN 0.793 nan 8.370 nan 0.000 0.514 153 R N -1.014 119.476 120.500 -0.016 0.000 2.766 153 R HA 0.278 4.618 4.340 -0.000 0.000 0.270 153 R C 0.577 176.866 176.300 -0.018 0.000 1.035 153 R CA -0.533 55.555 56.100 -0.020 0.000 0.911 153 R CB 0.389 30.678 30.300 -0.019 0.000 1.243 153 R HN -0.317 nan 8.270 nan 0.000 0.460 154 E N 0.888 121.074 120.200 -0.022 0.000 2.070 154 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 154 E C 1.589 178.180 176.600 -0.015 0.000 1.004 154 E CA 3.036 59.423 56.400 -0.022 0.000 0.805 154 E CB -0.118 29.566 29.700 -0.026 0.000 0.744 154 E HN 0.696 nan 8.360 nan 0.000 0.451 155 S N 0.052 115.745 115.700 -0.012 0.000 2.440 155 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 155 S C 1.261 175.861 174.600 -0.002 0.000 1.010 155 S CA 1.361 59.557 58.200 -0.007 0.000 0.972 155 S CB -0.210 62.986 63.200 -0.007 0.000 0.774 155 S HN 0.192 nan 8.310 nan 0.000 0.501 156 D N 1.294 121.694 120.400 -0.001 0.000 2.347 156 D HA 0.210 4.850 4.640 -0.000 0.000 0.213 156 D C 1.688 177.998 176.300 0.016 0.000 0.985 156 D CA 0.325 54.329 54.000 0.007 0.000 0.879 156 D CB -0.217 40.587 40.800 0.005 0.000 0.919 156 D HN 0.477 nan 8.370 nan 0.000 0.526 157 I N 1.933 122.510 120.570 0.011 0.000 2.142 157 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 157 I C -0.615 175.521 176.117 0.030 0.000 1.078 157 I CA 1.109 62.420 61.300 0.019 0.000 1.343 157 I CB -1.481 36.516 38.000 -0.004 0.000 1.046 157 I HN -0.015 nan 8.210 nan 0.000 0.405 158 P HA -0.127 nan 4.420 nan 0.000 0.234 158 P C 0.802 178.121 177.300 0.032 0.000 1.167 158 P CA 1.338 64.452 63.100 0.023 0.000 0.763 158 P CB -0.121 31.585 31.700 0.011 0.000 0.835 159 K N -0.976 119.443 120.400 0.031 0.000 2.374 159 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 159 K C 0.265 176.888 176.600 0.037 0.000 1.023 159 K CA 0.311 56.615 56.287 0.029 0.000 1.103 159 K CB 0.316 32.827 32.500 0.019 0.000 0.848 159 K HN 0.052 nan 8.250 nan 0.000 0.528 160 T N 1.929 116.519 114.554 0.059 0.000 2.771 160 T HA 0.167 4.517 4.350 -0.000 0.000 0.281 160 T C 0.140 174.897 174.700 0.095 0.000 0.982 160 T CA -0.669 61.471 62.100 0.068 0.000 0.978 160 T CB 1.612 70.530 68.868 0.084 0.000 0.930 160 T HN 0.178 nan 8.240 nan 0.000 0.447 161 T N -0.457 114.116 114.554 0.031 0.000 2.912 161 T HA 0.402 4.752 4.350 -0.000 0.000 0.280 161 T C 1.662 176.248 174.700 -0.190 0.000 0.989 161 T CA -0.885 61.210 62.100 -0.008 0.000 0.995 161 T CB 0.771 69.629 68.868 -0.018 0.000 1.077 161 T HN 0.169 nan 8.240 nan 0.000 0.531 162 V N 1.407 121.113 119.914 -0.346 0.000 2.287 162 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 162 V C 2.915 178.808 176.094 -0.334 0.000 1.053 162 V CA 1.931 63.843 62.300 -0.646 0.000 1.027 162 V CB -1.352 30.220 31.823 -0.419 0.000 0.646 162 V HN 0.812 nan 8.190 nan 0.000 0.447 163 Q N 0.071 119.764 119.800 -0.180 0.000 2.045 163 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 163 Q C 2.278 178.223 176.000 -0.093 0.000 0.991 163 Q CA 2.178 57.917 55.803 -0.107 0.000 0.851 163 Q CB -0.855 27.845 28.738 -0.064 0.000 0.911 163 Q HN 0.532 nan 8.270 nan 0.000 0.418 164 V N 0.472 120.336 119.914 -0.084 0.000 2.295 164 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 164 V C 2.130 178.189 176.094 -0.058 0.000 1.049 164 V CA 1.789 64.057 62.300 -0.053 0.000 1.024 164 V CB -1.147 30.658 31.823 -0.030 0.000 0.648 164 V HN 0.459 nan 8.190 nan 0.000 0.447 165 A N -0.562 122.200 122.820 -0.098 0.000 1.933 165 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 165 A C 2.275 179.819 177.584 -0.067 0.000 1.175 165 A CA 2.004 53.998 52.037 -0.071 0.000 0.628 165 A CB -0.498 18.445 19.000 -0.094 0.000 0.814 165 A HN 0.627 nan 8.150 nan 0.000 0.444 166 E N -0.341 119.793 120.200 -0.110 0.000 2.077 166 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 166 E C 2.020 178.609 176.600 -0.018 0.000 0.989 166 E CA 1.287 57.652 56.400 -0.059 0.000 0.800 166 E CB -0.157 29.497 29.700 -0.077 0.000 0.746 166 E HN 0.757 nan 8.360 nan 0.000 0.452 167 E N 0.038 120.223 120.200 -0.026 0.000 2.058 167 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 167 E C 1.933 178.532 176.600 -0.000 0.000 0.997 167 E CA 1.271 57.667 56.400 -0.007 0.000 0.801 167 E CB -0.199 29.494 29.700 -0.012 0.000 0.746 167 E HN 0.326 nan 8.360 nan 0.000 0.450 168 A N 1.392 124.209 122.820 -0.005 0.000 1.865 168 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 168 A C 2.208 179.793 177.584 0.001 0.000 1.191 168 A CA 1.573 53.610 52.037 0.001 0.000 0.623 168 A CB -0.648 18.355 19.000 0.004 0.000 0.826 168 A HN 0.367 nan 8.150 nan 0.000 0.444 169 I N -0.007 120.568 120.570 0.008 0.000 2.163 169 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 169 I C 2.548 178.657 176.117 -0.014 0.000 1.085 169 I CA 1.408 62.715 61.300 0.011 0.000 1.347 169 I CB -1.280 36.743 38.000 0.039 0.000 1.044 169 I HN 0.156 nan 8.210 nan 0.000 0.408 170 V N 1.379 121.305 119.914 0.019 0.000 2.332 170 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 170 V C 2.387 178.450 176.094 -0.051 0.000 1.055 170 V CA 2.213 64.528 62.300 0.025 0.000 1.038 170 V CB -0.973 30.908 31.823 0.098 0.000 0.651 170 V HN 0.546 nan 8.190 nan 0.000 0.450 171 N N 0.424 119.107 118.700 -0.029 0.000 2.188 171 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 171 N C 1.900 177.373 175.510 -0.061 0.000 1.018 171 N CA 1.465 54.492 53.050 -0.037 0.000 0.858 171 N CB -0.020 38.463 38.487 -0.006 0.000 0.989 171 N HN 0.453 nan 8.380 nan 0.000 0.426 172 A N 1.472 124.261 122.820 -0.051 0.000 1.908 172 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 172 A C 2.235 179.763 177.584 -0.092 0.000 1.181 172 A CA 1.190 53.203 52.037 -0.040 0.000 0.627 172 A CB -0.409 18.579 19.000 -0.020 0.000 0.818 172 A HN 0.306 nan 8.150 nan 0.000 0.445 173 M N -0.887 118.595 119.600 -0.197 0.000 2.159 173 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 173 M C 2.162 178.291 176.300 -0.285 0.000 1.063 173 M CA 1.725 56.814 55.300 -0.352 0.000 1.110 173 M CB -1.196 30.904 32.600 -0.833 0.000 1.374 173 M HN 0.614 nan 8.290 nan 0.000 0.411 174 R N 0.134 120.483 120.500 -0.251 0.000 2.066 174 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 174 R C 2.054 178.114 176.300 -0.401 0.000 1.131 174 R CA 1.352 57.266 56.100 -0.310 0.000 0.955 174 R CB -0.162 29.959 30.300 -0.298 0.000 0.851 174 R HN 0.172 nan 8.270 nan 0.000 0.432 175 V N 1.703 121.503 119.914 -0.190 0.000 2.332 175 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 175 V C 2.365 178.510 176.094 0.086 0.000 1.055 175 V CA 1.780 64.099 62.300 0.032 0.000 1.038 175 V CB -0.443 31.442 31.823 0.103 0.000 0.651 175 V HN 0.360 nan 8.190 nan 0.000 0.450 176 L N -1.556 119.692 121.223 0.042 0.000 2.141 176 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 176 L C 2.486 179.388 176.870 0.053 0.000 1.094 176 L CA 1.618 56.501 54.840 0.072 0.000 0.763 176 L CB -0.648 41.444 42.059 0.056 0.000 0.908 176 L HN 0.369 nan 8.230 nan 0.000 0.437 177 Y N -0.619 119.618 120.300 -0.106 0.000 2.314 177 Y HA -0.238 4.312 4.550 -0.000 0.000 0.293 177 Y C 2.397 178.350 175.900 0.087 0.000 1.129 177 Y CA 0.944 59.013 58.100 -0.053 0.000 1.201 177 Y CB -0.254 38.149 38.460 -0.094 0.000 0.999 177 Y HN 0.047 nan 8.280 nan 0.000 0.541 178 Y N 0.443 120.738 120.300 -0.008 0.000 2.109 178 Y HA -0.151 4.399 4.550 -0.000 0.000 0.285 178 Y C 2.229 178.079 175.900 -0.083 0.000 1.131 178 Y CA 1.754 59.809 58.100 -0.076 0.000 1.121 178 Y CB -0.380 38.040 38.460 -0.067 0.000 0.987 178 Y HN 0.018 nan 8.280 nan 0.000 0.495 179 R N -0.212 120.375 120.500 0.145 0.000 2.397 179 R HA 0.117 4.456 4.340 -0.000 0.000 0.241 179 R C -0.423 175.773 176.300 -0.173 0.000 0.914 179 R CA 0.128 56.262 56.100 0.058 0.000 1.071 179 R CB -0.252 30.157 30.300 0.181 0.000 1.116 179 R HN 0.181 nan 8.270 nan 0.000 0.524 180 D N 0.773 120.962 120.400 -0.351 0.000 2.359 180 D HA 0.278 4.918 4.640 -0.000 0.000 0.230 180 D C 0.635 176.738 176.300 -0.327 0.000 1.118 180 D CA -0.334 53.227 54.000 -0.733 0.000 0.844 180 D CB 1.599 41.943 40.800 -0.760 0.000 1.059 180 D HN 0.061 nan 8.370 nan 0.000 0.493 181 A N 4.830 127.495 122.820 -0.259 0.000 2.248 181 A HA -0.063 4.257 4.320 -0.000 0.000 0.210 181 A C 1.395 178.938 177.584 -0.068 0.000 1.174 181 A CA 0.621 52.589 52.037 -0.115 0.000 0.750 181 A CB -0.024 18.935 19.000 -0.067 0.000 0.780 181 A HN 0.410 nan 8.150 nan 0.000 0.478 182 R N 0.284 120.732 120.500 -0.087 0.000 2.546 182 R HA 0.150 4.490 4.340 -0.000 0.000 0.320 182 R C 0.170 176.486 176.300 0.026 0.000 1.021 182 R CA 0.531 56.624 56.100 -0.012 0.000 1.088 182 R CB -0.515 29.787 30.300 0.003 0.000 1.278 182 R HN 0.558 nan 8.270 nan 0.000 0.557 183 S N -0.893 114.830 115.700 0.039 0.000 2.687 183 S HA 0.573 5.043 4.470 -0.000 0.000 0.283 183 S C 0.174 174.921 174.600 0.245 0.000 1.170 183 S CA -0.540 57.737 58.200 0.128 0.000 1.008 183 S CB 2.470 65.760 63.200 0.150 0.000 1.026 183 S HN 0.046 nan 8.310 nan 0.000 0.541 184 S N -0.524 115.286 115.700 0.183 0.000 2.648 184 S HA 0.466 4.936 4.470 -0.000 0.000 0.305 184 S C 0.690 175.165 174.600 -0.208 0.000 1.094 184 S CA -0.931 57.330 58.200 0.101 0.000 0.983 184 S CB 1.623 64.863 63.200 0.066 0.000 1.101 184 S HN 0.853 nan 8.310 nan 0.000 0.514 185 R N 1.254 121.446 120.500 -0.514 0.000 2.200 185 R HA 0.167 4.507 4.340 -0.000 0.000 0.208 185 R C -0.392 175.786 176.300 -0.203 0.000 1.033 185 R CA 0.509 56.108 56.100 -0.836 0.000 1.000 185 R CB -0.164 29.678 30.300 -0.763 0.000 0.906 185 R HN 0.667 nan 8.270 nan 0.000 0.462 186 N N 0.398 119.067 118.700 -0.052 0.000 2.455 186 N HA 0.243 4.983 4.740 -0.000 0.000 0.280 186 N C -1.064 174.564 175.510 0.197 0.000 1.055 186 N CA -0.476 52.611 53.050 0.063 0.000 0.961 186 N CB 1.079 39.573 38.487 0.011 0.000 1.121 186 N HN 0.049 nan 8.380 nan 0.000 0.476 187 F N -1.391 118.515 119.950 -0.072 0.000 2.726 187 F HA 0.787 5.314 4.527 -0.000 0.000 0.324 187 F C -0.900 174.860 175.800 -0.067 0.000 1.140 187 F CA -1.164 56.804 58.000 -0.054 0.000 0.964 187 F CB 1.008 39.975 39.000 -0.055 0.000 1.399 187 F HN 0.173 nan 8.300 nan 0.000 0.491 188 S N 1.289 116.995 115.700 0.010 0.000 2.542 188 S HA 0.810 5.280 4.470 -0.000 0.000 0.293 188 S C -1.519 172.991 174.600 -0.149 0.000 1.089 188 S CA -0.670 57.397 58.200 -0.222 0.000 0.961 188 S CB 1.886 64.993 63.200 -0.156 0.000 1.062 188 S HN 0.903 nan 8.310 nan 0.000 0.483 189 L N 1.793 122.814 121.223 -0.337 0.000 2.409 189 L HA 0.935 5.275 4.340 -0.000 0.000 0.262 189 L C -1.351 175.316 176.870 -0.338 0.000 0.992 189 L CA -0.479 54.254 54.840 -0.179 0.000 0.817 189 L CB 1.679 43.715 42.059 -0.038 0.000 1.350 189 L HN 0.816 nan 8.230 nan 0.000 0.411 190 A N 5.168 127.892 122.820 -0.160 0.000 2.422 190 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 190 A C -1.319 176.301 177.584 0.058 0.000 1.041 190 A CA -0.496 51.498 52.037 -0.071 0.000 0.708 190 A CB 1.311 20.360 19.000 0.083 0.000 1.257 190 A HN 0.630 nan 8.150 nan 0.000 0.414 191 I N 2.047 122.671 120.570 0.090 0.000 2.433 191 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 191 I C -1.185 175.029 176.117 0.161 0.000 1.001 191 I CA -0.556 60.835 61.300 0.152 0.000 1.119 191 I CB 1.892 39.967 38.000 0.126 0.000 1.289 191 I HN 0.460 nan 8.210 nan 0.000 0.438 192 I N 5.010 125.680 120.570 0.167 0.000 2.390 192 I HA 0.278 4.448 4.170 -0.000 0.000 0.283 192 I C -0.565 175.599 176.117 0.079 0.000 1.016 192 I CA -0.045 61.319 61.300 0.107 0.000 1.151 192 I CB 1.344 39.391 38.000 0.079 0.000 1.293 192 I HN 0.488 nan 8.210 nan 0.000 0.458 193 D N 3.690 124.146 120.400 0.093 0.000 2.252 193 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 193 D C 1.093 177.411 176.300 0.029 0.000 1.009 193 D CA -0.708 53.340 54.000 0.079 0.000 0.870 193 D CB 1.470 42.366 40.800 0.160 0.000 1.251 193 D HN 0.524 nan 8.370 nan 0.000 0.460 194 K N 1.863 122.263 120.400 -0.000 0.000 2.362 194 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 194 K C 0.460 177.068 176.600 0.012 0.000 1.046 194 K CA 0.866 57.151 56.287 -0.004 0.000 0.952 194 K CB 0.106 32.594 32.500 -0.020 0.000 0.753 194 K HN 0.238 nan 8.250 nan 0.000 0.466 195 N N 0.944 119.661 118.700 0.029 0.000 2.622 195 N HA -0.064 4.676 4.740 -0.000 0.000 0.213 195 N C 1.686 177.216 175.510 0.034 0.000 1.037 195 N CA 1.802 54.870 53.050 0.029 0.000 0.999 195 N CB -0.312 38.196 38.487 0.035 0.000 1.342 195 N HN 0.361 nan 8.380 nan 0.000 0.465 196 T N -1.255 113.327 114.554 0.047 0.000 3.163 196 T HA 0.303 4.653 4.350 -0.000 0.000 0.260 196 T C 1.222 175.950 174.700 0.046 0.000 1.156 196 T CA 0.603 62.731 62.100 0.046 0.000 1.072 196 T CB -0.241 68.659 68.868 0.054 0.000 0.937 196 T HN 0.438 nan 8.240 nan 0.000 0.528 197 G N 1.520 110.347 108.800 0.045 0.000 2.528 197 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.262 197 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.262 197 G C -0.481 174.455 174.900 0.061 0.000 1.200 197 G CA -0.133 44.992 45.100 0.042 0.000 0.951 197 G HN 0.822 nan 8.290 nan 0.000 0.566 198 L N 1.069 122.329 121.223 0.061 0.000 2.272 198 L HA 0.674 5.014 4.340 -0.000 0.000 0.289 198 L C -0.093 176.839 176.870 0.103 0.000 1.032 198 L CA -0.378 54.515 54.840 0.089 0.000 0.810 198 L CB 1.466 43.575 42.059 0.084 0.000 1.205 198 L HN 0.652 nan 8.230 nan 0.000 0.422 199 T N 5.329 119.955 114.554 0.120 0.000 2.791 199 T HA 0.346 4.696 4.350 -0.000 0.000 0.288 199 T C -0.931 173.861 174.700 0.153 0.000 0.999 199 T CA -0.062 62.104 62.100 0.110 0.000 0.952 199 T CB 0.550 69.457 68.868 0.066 0.000 0.938 199 T HN 0.332 nan 8.240 nan 0.000 0.444 200 F N 4.286 124.242 119.950 0.011 0.000 2.382 200 F HA 0.433 4.960 4.527 -0.000 0.000 0.361 200 F C 0.070 175.862 175.800 -0.013 0.000 1.109 200 F CA -0.951 57.053 58.000 0.006 0.000 1.031 200 F CB 0.727 39.731 39.000 0.008 0.000 1.234 200 F HN 0.278 nan 8.300 nan 0.000 0.445 201 K N 6.424 126.643 120.400 -0.302 0.000 2.234 201 K HA 0.364 4.684 4.320 -0.000 0.000 0.277 201 K C -0.518 175.882 176.600 -0.334 0.000 1.038 201 K CA -0.716 55.433 56.287 -0.231 0.000 0.888 201 K CB 1.779 34.147 32.500 -0.219 0.000 1.091 201 K HN 0.562 nan 8.250 nan 0.000 0.467 202 K N 1.433 121.749 120.400 -0.141 0.000 2.185 202 K HA 0.218 4.538 4.320 -0.000 0.000 0.240 202 K C -0.373 176.142 176.600 -0.142 0.000 0.983 202 K CA -0.819 55.408 56.287 -0.100 0.000 0.873 202 K CB 0.972 33.517 32.500 0.075 0.000 1.118 202 K HN 0.558 nan 8.250 nan 0.000 0.441 203 N N 0.435 119.055 118.700 -0.133 0.000 2.714 203 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 203 N C -1.475 173.901 175.510 -0.224 0.000 1.024 203 N CA 0.050 53.018 53.050 -0.137 0.000 0.726 203 N CB -0.818 37.625 38.487 -0.074 0.000 0.908 203 N HN 0.182 nan 8.380 nan 0.000 0.542 204 L N 0.521 121.491 121.223 -0.421 0.000 2.379 204 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 204 L C 0.460 177.087 176.870 -0.406 0.000 1.084 204 L CA 0.128 54.611 54.840 -0.595 0.000 0.802 204 L CB 1.443 42.749 42.059 -1.255 0.000 1.175 204 L HN 0.202 nan 8.230 nan 0.000 0.448 205 Q N 0.663 120.368 119.800 -0.159 0.000 2.372 205 Q HA 0.462 4.802 4.340 -0.000 0.000 0.273 205 Q C -1.352 174.758 176.000 0.183 0.000 1.078 205 Q CA -0.917 54.912 55.803 0.043 0.000 0.806 205 Q CB 2.818 31.551 28.738 -0.009 0.000 1.332 205 Q HN 0.308 nan 8.270 nan 0.000 0.435 206 V N 3.349 123.355 119.914 0.154 0.000 2.529 206 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 206 V C 0.260 176.401 176.094 0.078 0.000 1.028 206 V CA 0.551 62.907 62.300 0.093 0.000 1.074 206 V CB 0.604 32.390 31.823 -0.061 0.000 0.958 206 V HN 0.642 nan 8.190 nan 0.000 0.481 207 E N 3.172 123.424 120.200 0.086 0.000 2.404 207 E HA 0.429 4.779 4.350 -0.000 0.000 0.264 207 E C -0.152 176.505 176.600 0.095 0.000 0.946 207 E CA -1.037 55.416 56.400 0.088 0.000 0.806 207 E CB 0.965 30.706 29.700 0.068 0.000 1.334 207 E HN 0.591 nan 8.360 nan 0.000 0.429 208 N N 0.123 118.887 118.700 0.107 0.000 2.740 208 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 208 N C -0.525 175.078 175.510 0.154 0.000 1.062 208 N CA 0.817 53.934 53.050 0.113 0.000 0.704 208 N CB -1.286 37.250 38.487 0.082 0.000 0.968 208 N HN 0.444 nan 8.380 nan 0.000 0.547 209 M N 0.227 119.961 119.600 0.222 0.000 2.255 209 M HA 0.184 4.664 4.480 -0.000 0.000 0.336 209 M C 0.756 177.238 176.300 0.303 0.000 1.135 209 M CA 0.211 55.706 55.300 0.325 0.000 1.145 209 M CB 1.092 34.005 32.600 0.522 0.000 1.473 209 M HN -0.142 nan 8.290 nan 0.000 0.462 210 K N 1.511 122.043 120.400 0.221 0.000 2.293 210 K HA 0.230 4.550 4.320 -0.000 0.000 0.267 210 K C -0.855 175.704 176.600 -0.067 0.000 1.010 210 K CA -0.007 56.369 56.287 0.148 0.000 0.875 210 K CB 1.316 33.910 32.500 0.155 0.000 1.106 210 K HN 0.732 nan 8.250 nan 0.000 0.450 211 W N 0.490 121.803 121.300 0.021 0.000 2.199 211 W HA 0.036 4.696 4.660 -0.000 0.000 0.264 211 W C 1.268 177.529 176.519 -0.429 0.000 0.923 211 W CA -0.250 56.921 57.345 -0.290 0.000 1.221 211 W CB 0.527 29.902 29.460 -0.141 0.000 0.974 211 W HN 0.669 nan 8.180 nan 0.000 0.562 212 D N 1.210 121.631 120.400 0.034 0.000 2.133 212 D HA -0.263 4.377 4.640 -0.000 0.000 0.195 212 D C 1.956 178.231 176.300 -0.043 0.000 0.997 212 D CA 2.183 56.197 54.000 0.023 0.000 0.840 212 D CB -0.268 40.590 40.800 0.097 0.000 0.947 212 D HN 0.168 nan 8.370 nan 0.000 0.452 213 F N -0.361 119.618 119.950 0.048 0.000 2.346 213 F HA 0.008 4.535 4.527 -0.000 0.000 0.301 213 F C 1.898 177.719 175.800 0.035 0.000 1.070 213 F CA 0.720 58.733 58.000 0.021 0.000 1.407 213 F CB -1.015 37.973 39.000 -0.020 0.000 1.072 213 F HN -0.016 nan 8.300 nan 0.000 0.543 214 A N 1.752 124.246 122.820 -0.544 0.000 2.172 214 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 214 A C 2.342 179.884 177.584 -0.071 0.000 1.154 214 A CA 1.181 53.052 52.037 -0.277 0.000 0.701 214 A CB -0.783 18.054 19.000 -0.273 0.000 0.789 214 A HN 0.670 nan 8.150 nan 0.000 0.465 215 K N -0.656 119.718 120.400 -0.043 0.000 2.288 215 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 215 K C 0.087 176.696 176.600 0.015 0.000 1.048 215 K CA 1.354 57.636 56.287 -0.008 0.000 0.956 215 K CB -0.120 32.380 32.500 -0.000 0.000 0.746 215 K HN 0.223 nan 8.250 nan 0.000 0.461 216 D N 0.962 121.386 120.400 0.039 0.000 2.339 216 D HA 0.139 4.779 4.640 -0.000 0.000 0.217 216 D C 0.322 176.652 176.300 0.049 0.000 1.050 216 D CA 0.263 54.292 54.000 0.048 0.000 0.856 216 D CB 0.297 41.140 40.800 0.071 0.000 0.922 216 D HN 0.254 nan 8.370 nan 0.000 0.518 217 I N 2.526 123.128 120.570 0.052 0.000 2.315 217 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 217 I C 0.252 176.386 176.117 0.029 0.000 1.006 217 I CA -0.456 60.876 61.300 0.053 0.000 1.265 217 I CB 0.829 38.879 38.000 0.083 0.000 1.387 217 I HN -0.264 nan 8.210 nan 0.000 0.475 218 K N 5.213 125.622 120.400 0.014 0.000 2.498 218 K HA 0.746 5.066 4.320 -0.000 0.000 0.254 218 K C -0.115 176.462 176.600 -0.038 0.000 0.933 218 K CA -0.448 55.834 56.287 -0.008 0.000 0.806 218 K CB 2.017 34.505 32.500 -0.019 0.000 1.301 218 K HN 0.729 nan 8.250 nan 0.000 0.432 219 G N 2.053 110.813 108.800 -0.067 0.000 2.692 219 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 219 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 219 G C -0.319 174.528 174.900 -0.088 0.000 1.340 219 G CA 0.529 45.510 45.100 -0.198 0.000 0.896 219 G HN 1.096 nan 8.290 nan 0.000 0.570 220 Y N -1.941 118.366 120.300 0.011 0.000 2.768 220 Y HA 0.622 5.172 4.550 -0.000 0.000 0.249 220 Y C 1.260 177.166 175.900 0.009 0.000 1.146 220 Y CA 0.156 58.263 58.100 0.012 0.000 1.171 220 Y CB -0.072 38.395 38.460 0.010 0.000 1.249 220 Y HN 1.702 nan 8.280 nan 0.000 0.567 221 G N 0.610 109.383 108.800 -0.045 0.000 4.314 221 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.131 221 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.131 221 G C 0.984 175.849 174.900 -0.058 0.000 1.870 221 G CA 0.313 45.412 45.100 -0.002 0.000 0.933 221 G HN 0.334 nan 8.290 nan 0.000 0.294 222 T N -0.726 113.762 114.554 -0.111 0.000 3.040 222 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 222 T C 1.118 175.752 174.700 -0.110 0.000 1.064 222 T CA 1.056 63.102 62.100 -0.089 0.000 1.110 222 T CB 0.198 69.027 68.868 -0.065 0.000 0.921 222 T HN 0.421 nan 8.240 nan 0.000 0.480 223 Q N 1.364 121.057 119.800 -0.179 0.000 2.315 223 Q HA 0.079 4.419 4.340 -0.000 0.000 0.289 223 Q C 0.538 176.482 176.000 -0.092 0.000 1.044 223 Q CA 0.414 56.129 55.803 -0.147 0.000 0.920 223 Q CB 0.573 29.189 28.738 -0.204 0.000 1.214 223 Q HN 0.407 nan 8.270 nan 0.000 0.392 224 K N 3.612 123.974 120.400 -0.063 0.000 2.348 224 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 224 K C 0.611 177.192 176.600 -0.032 0.000 1.052 224 K CA 0.230 56.492 56.287 -0.041 0.000 1.004 224 K CB 0.346 32.828 32.500 -0.031 0.000 0.873 224 K HN 0.623 nan 8.250 nan 0.000 0.523 225 I N 0.000 120.548 120.570 -0.036 0.000 2.984 225 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 225 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 225 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494