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 1wq7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGXXXXX DATA SEQUENCE XXXESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 L N 2.091 123.305 121.223 -0.016 0.000 2.395 2 L HA 0.319 4.658 4.340 -0.002 0.000 0.218 2 L C 1.439 178.335 176.870 0.043 0.000 1.130 2 L CA 1.181 56.026 54.840 0.009 0.000 0.826 2 L CB -0.538 41.541 42.059 0.032 0.000 0.941 2 L HN 0.802 nan 8.230 nan 0.000 0.451 3 G N 1.450 110.269 108.800 0.031 0.000 2.305 3 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.287 3 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.287 3 G C 0.201 175.128 174.900 0.044 0.000 1.036 3 G CA -0.049 45.070 45.100 0.032 0.000 0.887 3 G HN 0.252 nan 8.290 nan 0.000 0.505 4 L N -0.260 120.999 121.223 0.060 0.000 2.410 4 L HA 0.290 4.628 4.340 -0.002 0.000 0.273 4 L C 1.215 178.106 176.870 0.034 0.000 1.152 4 L CA 0.177 55.051 54.840 0.056 0.000 0.855 4 L CB 0.727 42.830 42.059 0.075 0.000 1.129 4 L HN 0.432 nan 8.230 nan 0.000 0.463 5 K N 1.411 121.825 120.400 0.023 0.000 2.526 5 K HA 0.334 4.653 4.320 -0.002 0.000 0.214 5 K C -0.497 176.112 176.600 0.015 0.000 1.088 5 K CA -0.548 55.750 56.287 0.018 0.000 1.058 5 K CB 0.384 32.893 32.500 0.014 0.000 1.653 5 K HN 0.585 nan 8.250 nan 0.000 0.521 6 T N -2.598 111.967 114.554 0.018 0.000 2.916 6 T HA 0.309 4.658 4.350 -0.002 0.000 0.292 6 T C 0.624 175.342 174.700 0.030 0.000 1.055 6 T CA -0.792 61.319 62.100 0.019 0.000 1.009 6 T CB 1.850 70.722 68.868 0.007 0.000 1.118 6 T HN 0.084 nan 8.240 nan 0.000 0.497 7 S N 0.132 115.856 115.700 0.040 0.000 2.371 7 S HA 0.231 4.699 4.470 -0.002 0.000 0.219 7 S C 1.526 176.164 174.600 0.063 0.000 1.040 7 S CA 0.323 58.553 58.200 0.049 0.000 0.958 7 S CB -0.331 62.901 63.200 0.053 0.000 0.860 7 S HN 0.699 nan 8.310 nan 0.000 0.487 8 I N 0.281 120.902 120.570 0.086 0.000 3.393 8 I HA 0.252 4.421 4.170 -0.002 0.000 0.250 8 I C -0.076 176.070 176.117 0.049 0.000 1.122 8 I CA 0.087 61.446 61.300 0.098 0.000 1.484 8 I CB 0.056 38.176 38.000 0.200 0.000 1.468 8 I HN 0.050 nan 8.210 nan 0.000 0.461 9 I N 2.612 123.197 120.570 0.025 0.000 2.581 9 I HA 0.125 4.294 4.170 -0.002 0.000 0.285 9 I C 1.048 177.149 176.117 -0.027 0.000 1.129 9 I CA 0.756 62.029 61.300 -0.045 0.000 1.397 9 I CB 0.188 38.127 38.000 -0.101 0.000 1.399 9 I HN 0.594 nan 8.210 nan 0.000 0.537 10 G N 5.165 113.960 108.800 -0.008 0.000 2.179 10 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.220 10 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.220 10 G C 1.090 176.019 174.900 0.048 0.000 0.990 10 G CA 0.261 45.378 45.100 0.029 0.000 0.646 10 G HN 0.703 nan 8.290 nan 0.000 0.517 11 R N 0.363 120.885 120.500 0.038 0.000 2.148 11 R HA 0.124 4.462 4.340 -0.002 0.000 0.227 11 R C 1.204 177.531 176.300 0.045 0.000 1.103 11 R CA 1.434 57.559 56.100 0.042 0.000 0.983 11 R CB 0.035 30.359 30.300 0.041 0.000 0.874 11 R HN 0.410 nan 8.270 nan 0.000 0.451 12 R N 0.013 120.542 120.500 0.048 0.000 2.574 12 R HA 0.391 4.730 4.340 -0.002 0.000 0.288 12 R C -1.904 174.434 176.300 0.064 0.000 1.004 12 R CA -0.685 55.444 56.100 0.049 0.000 0.895 12 R CB 2.217 32.544 30.300 0.044 0.000 1.191 12 R HN 0.014 nan 8.270 nan 0.000 0.444 13 V N 6.088 126.037 119.914 0.059 0.000 2.638 13 V HA 0.510 4.629 4.120 -0.002 0.000 0.306 13 V C -0.437 175.660 176.094 0.005 0.000 1.052 13 V CA -0.679 61.665 62.300 0.073 0.000 0.885 13 V CB 2.058 33.946 31.823 0.108 0.000 0.999 13 V HN 0.663 nan 8.190 nan 0.000 0.424 14 I N 4.945 125.504 120.570 -0.019 0.000 2.418 14 I HA 0.444 4.613 4.170 -0.002 0.000 0.287 14 I C -1.179 174.781 176.117 -0.262 0.000 1.008 14 I CA -0.732 60.467 61.300 -0.168 0.000 1.104 14 I CB 1.658 39.552 38.000 -0.177 0.000 1.264 14 I HN 0.694 nan 8.210 nan 0.000 0.438 15 Y N 7.357 127.370 120.300 -0.479 0.000 2.387 15 Y HA 0.689 5.239 4.550 -0.000 0.000 0.336 15 Y C -1.718 173.799 175.900 -0.639 0.000 1.067 15 Y CA -0.803 57.045 58.100 -0.421 0.000 1.114 15 Y CB 1.250 39.548 38.460 -0.270 0.000 1.208 15 Y HN 0.322 nan 8.280 nan 0.000 0.458 16 F N 3.785 123.157 119.950 -0.962 0.000 2.565 16 F HA 0.359 4.886 4.527 -0.001 0.000 0.313 16 F C 0.903 176.035 175.800 -1.114 0.000 1.091 16 F CA -0.754 56.728 58.000 -0.864 0.000 0.915 16 F CB 2.448 41.142 39.000 -0.511 0.000 1.208 16 F HN 0.602 nan 8.300 nan 0.000 0.453 17 Q N 0.597 120.074 119.800 -0.538 0.000 2.079 17 Q HA -0.075 4.264 4.340 -0.002 0.000 0.200 17 Q C -0.006 175.912 176.000 -0.136 0.000 0.974 17 Q CA 1.353 56.992 55.803 -0.273 0.000 0.840 17 Q CB 0.397 29.105 28.738 -0.049 0.000 0.898 17 Q HN 0.659 nan 8.270 nan 0.000 0.430 18 E N -0.461 119.668 120.200 -0.117 0.000 2.372 18 E HA 0.437 4.786 4.350 -0.002 0.000 0.279 18 E C -1.802 174.694 176.600 -0.173 0.000 0.946 18 E CA -0.650 55.685 56.400 -0.107 0.000 0.769 18 E CB 1.532 31.183 29.700 -0.081 0.000 1.230 18 E HN 0.084 nan 8.360 nan 0.000 0.442 19 I N -0.566 119.891 120.570 -0.188 0.000 3.066 19 I HA 0.376 4.545 4.170 -0.002 0.000 0.307 19 I C 1.007 177.016 176.117 -0.180 0.000 1.366 19 I CA -0.577 60.565 61.300 -0.264 0.000 0.972 19 I CB 0.918 38.671 38.000 -0.412 0.000 1.307 19 I HN 0.572 nan 8.210 nan 0.000 0.470 20 T N -0.614 113.844 114.554 -0.160 0.000 2.622 20 T HA 0.071 4.420 4.350 -0.002 0.000 0.266 20 T C 0.733 175.368 174.700 -0.109 0.000 1.047 20 T CA 1.551 63.581 62.100 -0.117 0.000 1.159 20 T CB -0.683 68.133 68.868 -0.088 0.000 0.863 20 T HN 1.547 nan 8.240 nan 0.000 0.422 21 S N -0.366 115.285 115.700 -0.082 0.000 2.556 21 S HA 0.438 4.906 4.470 -0.002 0.000 0.280 21 S C 0.722 175.329 174.600 0.012 0.000 1.141 21 S CA -0.054 58.115 58.200 -0.052 0.000 0.883 21 S CB 1.232 64.405 63.200 -0.045 0.000 1.103 21 S HN 0.496 nan 8.310 nan 0.000 0.453 22 T N 1.118 115.704 114.554 0.054 0.000 2.788 22 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 22 T C 1.382 176.168 174.700 0.143 0.000 1.044 22 T CA 1.760 63.938 62.100 0.130 0.000 1.139 22 T CB -0.808 68.155 68.868 0.159 0.000 0.867 22 T HN 0.548 nan 8.240 nan 0.000 0.454 23 N N 1.430 120.180 118.700 0.083 0.000 2.142 23 N HA -0.032 4.707 4.740 -0.002 0.000 0.186 23 N C 1.861 177.397 175.510 0.043 0.000 1.023 23 N CA 1.420 54.503 53.050 0.055 0.000 0.852 23 N CB -0.463 38.040 38.487 0.026 0.000 0.998 23 N HN 0.640 nan 8.380 nan 0.000 0.424 24 E N -0.077 120.145 120.200 0.037 0.000 2.038 24 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 24 E C 1.743 178.363 176.600 0.033 0.000 1.000 24 E CA 1.105 57.515 56.400 0.017 0.000 0.803 24 E CB -0.451 29.251 29.700 0.004 0.000 0.750 24 E HN 0.364 nan 8.360 nan 0.000 0.448 25 F N 0.595 120.511 119.950 -0.057 0.000 2.134 25 F HA -0.119 4.407 4.527 -0.002 0.000 0.299 25 F C 2.062 177.858 175.800 -0.006 0.000 1.097 25 F CA 1.757 59.727 58.000 -0.049 0.000 1.264 25 F CB -0.690 38.272 39.000 -0.063 0.000 1.001 25 F HN 0.137 nan 8.300 nan 0.000 0.479 26 A N 0.037 122.892 122.820 0.058 0.000 1.933 26 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 26 A C 2.222 179.730 177.584 -0.126 0.000 1.175 26 A CA 1.808 53.823 52.037 -0.036 0.000 0.628 26 A CB -0.614 18.419 19.000 0.055 0.000 0.814 26 A HN 0.481 nan 8.150 nan 0.000 0.444 27 K N -0.742 119.602 120.400 -0.092 0.000 2.167 27 K HA -0.051 4.268 4.320 -0.002 0.000 0.203 27 K C 1.705 178.238 176.600 -0.111 0.000 1.052 27 K CA 1.505 57.741 56.287 -0.085 0.000 0.956 27 K CB -0.105 32.364 32.500 -0.051 0.000 0.735 27 K HN 0.676 nan 8.250 nan 0.000 0.451 28 T N -2.098 112.359 114.554 -0.162 0.000 3.086 28 T HA 0.165 4.514 4.350 -0.002 0.000 0.250 28 T C 0.461 175.029 174.700 -0.220 0.000 1.074 28 T CA -0.458 61.546 62.100 -0.159 0.000 0.988 28 T CB 0.311 69.100 68.868 -0.132 0.000 0.988 28 T HN -0.189 nan 8.240 nan 0.000 0.530 29 S N 0.392 115.895 115.700 -0.328 0.000 2.548 29 S HA 0.514 4.983 4.470 -0.002 0.000 0.286 29 S C -1.528 172.958 174.600 -0.191 0.000 1.098 29 S CA -0.944 57.064 58.200 -0.319 0.000 0.930 29 S CB 1.409 64.191 63.200 -0.696 0.000 1.070 29 S HN 0.400 nan 8.310 nan 0.000 0.480 30 Y N 2.978 123.205 120.300 -0.122 0.000 2.377 30 Y HA 0.605 5.153 4.550 -0.002 0.000 0.330 30 Y C -1.011 174.869 175.900 -0.034 0.000 1.108 30 Y CA -0.027 58.036 58.100 -0.061 0.000 1.308 30 Y CB 0.169 38.610 38.460 -0.031 0.000 1.216 30 Y HN 0.513 nan 8.280 nan 0.000 0.518 31 L N 6.224 126.816 121.223 -1.052 0.000 2.445 31 L HA 0.333 4.672 4.340 -0.002 0.000 0.262 31 L C -0.676 175.732 176.870 -0.770 0.000 0.974 31 L CA -1.227 53.244 54.840 -0.615 0.000 0.822 31 L CB 2.308 44.218 42.059 -0.249 0.000 1.339 31 L HN 0.678 nan 8.230 nan 0.000 0.409 32 E N 1.448 121.457 120.200 -0.319 0.000 2.404 32 E HA 0.070 4.419 4.350 -0.002 0.000 0.261 32 E C -0.289 176.256 176.600 -0.092 0.000 1.074 32 E CA -0.615 55.724 56.400 -0.102 0.000 0.917 32 E CB 1.070 30.810 29.700 0.067 0.000 0.965 32 E HN 0.573 nan 8.360 nan 0.000 0.433 33 E N 0.958 121.144 120.200 -0.023 0.000 2.452 33 E HA 0.037 4.386 4.350 -0.002 0.000 0.261 33 E C 0.643 177.234 176.600 -0.015 0.000 0.987 33 E CA 1.005 57.396 56.400 -0.014 0.000 0.926 33 E CB -0.061 29.672 29.700 0.055 0.000 0.934 33 E HN 0.829 nan 8.360 nan 0.000 0.452 34 G N 3.197 111.958 108.800 -0.065 0.000 2.195 34 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.246 34 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.246 34 G C 0.348 175.223 174.900 -0.041 0.000 0.984 34 G CA 0.223 45.283 45.100 -0.065 0.000 0.633 34 G HN 0.649 nan 8.290 nan 0.000 0.525 35 T N 1.230 115.764 114.554 -0.033 0.000 2.902 35 T HA 0.432 4.781 4.350 -0.002 0.000 0.301 35 T C 0.423 175.136 174.700 0.022 0.000 1.012 35 T CA 0.426 62.529 62.100 0.004 0.000 1.151 35 T CB 1.995 70.861 68.868 -0.002 0.000 0.946 35 T HN 0.563 nan 8.240 nan 0.000 0.542 36 V N 5.362 125.317 119.914 0.069 0.000 2.417 36 V HA 0.406 4.525 4.120 -0.002 0.000 0.291 36 V C -0.105 176.077 176.094 0.147 0.000 1.024 36 V CA -0.951 61.416 62.300 0.112 0.000 0.861 36 V CB 1.487 33.416 31.823 0.176 0.000 0.985 36 V HN 0.689 nan 8.190 nan 0.000 0.436 37 I N 5.344 126.011 120.570 0.163 0.000 2.354 37 I HA 0.564 4.733 4.170 -0.002 0.000 0.292 37 I C -0.139 176.085 176.117 0.178 0.000 0.989 37 I CA -0.387 61.019 61.300 0.176 0.000 1.188 37 I CB 1.523 39.686 38.000 0.272 0.000 1.342 37 I HN 0.400 nan 8.210 nan 0.000 0.457 38 V N 5.715 125.711 119.914 0.136 0.000 2.925 38 V HA 0.948 5.067 4.120 -0.002 0.000 0.311 38 V C -0.994 175.169 176.094 0.115 0.000 1.104 38 V CA -0.314 62.080 62.300 0.156 0.000 0.954 38 V CB 2.127 34.017 31.823 0.112 0.000 1.022 38 V HN 0.943 nan 8.190 nan 0.000 0.427 39 A N 3.441 126.358 122.820 0.161 0.000 2.549 39 A HA 0.628 4.947 4.320 -0.002 0.000 0.297 39 A C 0.112 177.826 177.584 0.218 0.000 1.061 39 A CA -0.350 51.732 52.037 0.076 0.000 0.690 39 A CB 1.611 20.650 19.000 0.064 0.000 1.287 39 A HN 0.787 nan 8.150 nan 0.000 0.402 40 D N 0.435 120.925 120.400 0.150 0.000 2.144 40 D HA -0.004 4.635 4.640 -0.002 0.000 0.199 40 D C 0.085 176.577 176.300 0.320 0.000 0.984 40 D CA 1.643 55.788 54.000 0.242 0.000 0.834 40 D CB 0.184 41.094 40.800 0.184 0.000 0.955 40 D HN 0.553 nan 8.370 nan 0.000 0.465 41 K N -0.406 120.091 120.400 0.161 0.000 2.532 41 K HA 0.370 4.689 4.320 -0.002 0.000 0.265 41 K C -0.814 175.702 176.600 -0.140 0.000 0.948 41 K CA -0.590 55.699 56.287 0.004 0.000 0.842 41 K CB 2.518 35.010 32.500 -0.013 0.000 1.392 41 K HN -0.219 nan 8.250 nan 0.000 0.436 42 Q N 0.668 120.267 119.800 -0.335 0.000 2.331 42 Q HA 0.268 4.607 4.340 -0.002 0.000 0.267 42 Q C -0.112 175.741 176.000 -0.244 0.000 1.006 42 Q CA -0.489 55.143 55.803 -0.286 0.000 0.818 42 Q CB 1.978 30.491 28.738 -0.375 0.000 1.276 42 Q HN 0.625 nan 8.270 nan 0.000 0.450 43 T N 1.529 115.980 114.554 -0.172 0.000 2.896 43 T HA -0.024 4.324 4.350 -0.002 0.000 0.263 43 T C 0.944 175.565 174.700 -0.132 0.000 1.050 43 T CA 1.077 63.094 62.100 -0.138 0.000 1.140 43 T CB 0.148 68.950 68.868 -0.110 0.000 0.877 43 T HN 0.463 nan 8.240 nan 0.000 0.457 44 M N 1.704 121.226 119.600 -0.131 0.000 3.101 44 M HA 0.433 4.912 4.480 -0.002 0.000 0.307 44 M C 0.384 176.612 176.300 -0.120 0.000 1.315 44 M CA -0.481 54.752 55.300 -0.111 0.000 0.734 44 M CB 0.276 32.825 32.600 -0.085 0.000 1.392 44 M HN 0.174 nan 8.290 nan 0.000 0.496 55 S N 2.857 118.238 115.700 -0.531 0.000 2.416 55 S HA 0.337 4.806 4.470 -0.002 0.000 0.287 55 S C -2.128 172.146 174.600 -0.543 0.000 1.139 55 S CA -0.917 56.692 58.200 -0.985 0.000 1.058 55 S CB 0.331 62.268 63.200 -2.105 0.000 0.967 55 S HN 0.282 nan 8.310 nan 0.000 0.495 56 P HA 0.108 nan 4.420 nan 0.000 0.272 56 P C 0.024 177.529 177.300 0.341 0.000 1.230 56 P CA -0.527 62.645 63.100 0.120 0.000 0.788 56 P CB 0.460 32.238 31.700 0.130 0.000 0.949 57 E N 0.655 120.983 120.200 0.214 0.000 2.413 57 E HA 0.247 4.596 4.350 -0.002 0.000 0.263 57 E C 0.960 177.670 176.600 0.183 0.000 1.015 57 E CA 0.788 57.317 56.400 0.216 0.000 0.916 57 E CB -0.394 29.379 29.700 0.121 0.000 0.947 57 E HN 0.718 nan 8.360 nan 0.000 0.440 58 G N 2.523 111.399 108.800 0.127 0.000 2.307 58 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.210 58 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.210 58 G C 0.396 175.250 174.900 -0.077 0.000 1.005 58 G CA -0.191 44.930 45.100 0.034 0.000 0.634 58 G HN 0.877 nan 8.290 nan 0.000 0.496 59 G N -0.474 108.252 108.800 -0.124 0.000 2.522 59 G HA2 0.661 4.620 3.960 -0.002 0.000 0.304 59 G HA3 0.661 4.620 3.960 -0.002 0.000 0.304 59 G C -0.730 173.521 174.900 -1.080 0.000 1.210 59 G CA -0.456 44.225 45.100 -0.699 0.000 0.960 59 G HN 0.909 nan 8.290 nan 0.000 0.497 60 L N 0.513 121.046 121.223 -1.149 0.000 2.277 60 L HA 0.569 4.908 4.340 -0.002 0.000 0.284 60 L C -1.379 175.054 176.870 -0.728 0.000 1.028 60 L CA -1.102 53.317 54.840 -0.702 0.000 0.835 60 L CB 0.334 42.194 42.059 -0.331 0.000 1.215 60 L HN 0.505 nan 8.230 nan 0.000 0.425 61 W N 7.601 128.935 121.300 0.055 0.000 2.318 61 W HA 0.621 5.280 4.660 -0.001 0.000 0.315 61 W C -0.811 175.751 176.519 0.072 0.000 1.033 61 W CA -0.908 56.465 57.345 0.046 0.000 1.275 61 W CB 0.917 30.393 29.460 0.026 0.000 1.250 61 W HN 0.377 nan 8.180 nan 0.000 0.421 62 L N 0.577 121.947 121.223 0.245 0.000 2.491 62 L HA 0.948 5.287 4.340 -0.002 0.000 0.254 62 L C -0.386 176.569 176.870 0.141 0.000 1.048 62 L CA -1.059 53.899 54.840 0.197 0.000 0.855 62 L CB 1.981 44.163 42.059 0.205 0.000 1.466 62 L HN 0.041 nan 8.230 nan 0.000 0.409 63 S N 0.625 116.400 115.700 0.125 0.000 2.546 63 S HA 0.847 5.316 4.470 -0.002 0.000 0.274 63 S C -0.876 173.754 174.600 0.050 0.000 1.121 63 S CA -0.427 57.819 58.200 0.077 0.000 0.887 63 S CB 1.574 64.830 63.200 0.093 0.000 1.094 63 S HN 0.586 nan 8.310 nan 0.000 0.474 64 I N 2.109 122.672 120.570 -0.012 0.000 2.498 64 I HA 0.433 4.602 4.170 -0.002 0.000 0.290 64 I C -0.461 175.602 176.117 -0.091 0.000 1.032 64 I CA -1.223 60.042 61.300 -0.059 0.000 1.073 64 I CB 1.998 39.925 38.000 -0.122 0.000 1.251 64 I HN 0.459 nan 8.210 nan 0.000 0.426 65 V N 5.499 125.357 119.914 -0.093 0.000 2.432 65 V HA 0.640 4.759 4.120 -0.002 0.000 0.275 65 V C -0.481 175.523 176.094 -0.150 0.000 1.043 65 V CA -0.346 61.888 62.300 -0.109 0.000 0.925 65 V CB 0.929 32.684 31.823 -0.113 0.000 0.985 65 V HN 0.544 nan 8.190 nan 0.000 0.466 66 L N 3.899 125.038 121.223 -0.140 0.000 2.388 66 L HA 0.711 5.050 4.340 -0.002 0.000 0.264 66 L C 0.130 177.001 176.870 0.003 0.000 0.998 66 L CA -0.475 54.282 54.840 -0.139 0.000 0.817 66 L CB 2.371 44.262 42.059 -0.280 0.000 1.338 66 L HN 0.688 nan 8.230 nan 0.000 0.414 67 S N 2.138 117.901 115.700 0.106 0.000 2.359 67 S HA 0.345 4.814 4.470 -0.002 0.000 0.148 67 S C -2.503 172.213 174.600 0.194 0.000 1.610 67 S CA -0.876 57.398 58.200 0.123 0.000 1.274 67 S CB 0.340 63.594 63.200 0.090 0.000 1.380 67 S HN 0.420 nan 8.310 nan 0.000 0.380 68 P HA 0.191 nan 4.420 nan 0.000 0.271 68 P C -0.847 176.542 177.300 0.148 0.000 1.220 68 P CA -0.253 63.005 63.100 0.262 0.000 0.768 68 P CB 0.487 32.436 31.700 0.415 0.000 0.848 69 K N 2.541 122.991 120.400 0.083 0.000 2.502 69 K HA 0.274 4.593 4.320 -0.002 0.000 0.244 69 K C 0.318 176.928 176.600 0.015 0.000 1.249 69 K CA -0.351 55.964 56.287 0.047 0.000 1.193 69 K CB -0.105 32.412 32.500 0.028 0.000 1.674 69 K HN 0.365 nan 8.250 nan 0.000 0.302 70 V N -1.626 118.309 119.914 0.035 0.000 3.102 70 V HA 0.557 4.676 4.120 -0.002 0.000 0.312 70 V C -2.745 173.370 176.094 0.034 0.000 1.135 70 V CA -3.049 59.248 62.300 -0.006 0.000 1.022 70 V CB 1.435 33.218 31.823 -0.067 0.000 1.056 70 V HN 0.187 nan 8.190 nan 0.000 0.436 71 P HA 0.072 nan 4.420 nan 0.000 0.266 71 P C 0.594 177.947 177.300 0.089 0.000 1.186 71 P CA 0.166 63.296 63.100 0.051 0.000 0.767 71 P CB 0.383 32.109 31.700 0.043 0.000 0.820 72 Q N 2.283 122.139 119.800 0.094 0.000 2.234 72 Q HA -0.218 4.121 4.340 -0.002 0.000 0.206 72 Q C 1.700 177.807 176.000 0.178 0.000 0.980 72 Q CA 1.533 57.407 55.803 0.118 0.000 0.869 72 Q CB -0.270 28.528 28.738 0.100 0.000 0.912 72 Q HN 0.566 nan 8.270 nan 0.000 0.436 73 K N 0.519 121.043 120.400 0.206 0.000 2.305 73 K HA -0.083 4.236 4.320 -0.002 0.000 0.199 73 K C 0.689 177.453 176.600 0.273 0.000 1.047 73 K CA 0.694 57.196 56.287 0.358 0.000 0.976 73 K CB 0.339 33.028 32.500 0.315 0.000 0.765 73 K HN 0.007 nan 8.250 nan 0.000 0.474 74 D N 0.807 121.313 120.400 0.177 0.000 2.347 74 D HA -0.062 4.577 4.640 -0.002 0.000 0.213 74 D C 1.656 178.076 176.300 0.200 0.000 0.985 74 D CA 0.334 54.436 54.000 0.170 0.000 0.879 74 D CB 0.251 41.124 40.800 0.122 0.000 0.919 74 D HN 0.128 nan 8.370 nan 0.000 0.526 75 L N 0.961 122.264 121.223 0.134 0.000 2.013 75 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 75 L C -0.568 176.251 176.870 -0.086 0.000 1.073 75 L CA 1.802 56.686 54.840 0.073 0.000 0.753 75 L CB -1.935 40.164 42.059 0.067 0.000 0.890 75 L HN 0.035 nan 8.230 nan 0.000 0.432 76 P HA -0.185 nan 4.420 nan 0.000 0.222 76 P C 1.141 178.119 177.300 -0.536 0.000 1.142 76 P CA 1.252 64.096 63.100 -0.426 0.000 0.788 76 P CB -0.084 31.120 31.700 -0.827 0.000 0.767 77 K N -1.049 119.153 120.400 -0.330 0.000 2.439 77 K HA 0.006 4.325 4.320 -0.002 0.000 0.197 77 K C 1.642 178.006 176.600 -0.393 0.000 1.041 77 K CA 0.510 56.628 56.287 -0.282 0.000 0.970 77 K CB -0.275 32.330 32.500 0.174 0.000 0.773 77 K HN 0.134 nan 8.250 nan 0.000 0.479 78 I N 0.847 121.161 120.570 -0.427 0.000 2.286 78 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 78 I C 2.122 178.023 176.117 -0.360 0.000 1.115 78 I CA 1.294 62.340 61.300 -0.423 0.000 1.392 78 I CB -0.906 36.909 38.000 -0.308 0.000 1.065 78 I HN -0.079 nan 8.210 nan 0.000 0.418 79 V N 0.716 120.339 119.914 -0.484 0.000 2.407 79 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 79 V C 2.379 178.315 176.094 -0.263 0.000 1.055 79 V CA 1.617 63.629 62.300 -0.479 0.000 1.049 79 V CB -0.816 30.480 31.823 -0.879 0.000 0.662 79 V HN 0.151 nan 8.190 nan 0.000 0.455 80 F N -0.800 119.001 119.950 -0.248 0.000 2.234 80 F HA -0.039 4.487 4.527 -0.002 0.000 0.299 80 F C 2.018 177.740 175.800 -0.131 0.000 1.087 80 F CA 0.403 58.307 58.000 -0.161 0.000 1.340 80 F CB -1.095 37.846 39.000 -0.098 0.000 1.031 80 F HN 0.113 nan 8.300 nan 0.000 0.500 81 L N 0.276 121.499 121.223 -0.001 0.000 2.046 81 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 81 L C 2.642 179.483 176.870 -0.048 0.000 1.077 81 L CA 1.998 56.807 54.840 -0.050 0.000 0.747 81 L CB -1.503 40.450 42.059 -0.176 0.000 0.896 81 L HN 0.171 nan 8.230 nan 0.000 0.432 82 G N -1.628 107.124 108.800 -0.081 0.000 2.402 82 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.216 82 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.216 82 G C 1.646 176.522 174.900 -0.041 0.000 1.162 82 G CA 0.783 45.839 45.100 -0.073 0.000 0.777 82 G HN 0.543 nan 8.290 nan 0.000 0.539 83 A N 0.172 122.982 122.820 -0.017 0.000 1.877 83 A HA 0.064 4.383 4.320 -0.002 0.000 0.216 83 A C 2.601 180.184 177.584 -0.002 0.000 1.186 83 A CA 1.869 53.905 52.037 -0.001 0.000 0.620 83 A CB -0.703 18.317 19.000 0.033 0.000 0.822 83 A HN 0.256 nan 8.150 nan 0.000 0.443 84 V N -0.005 119.913 119.914 0.008 0.000 2.407 84 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 84 V C 2.807 178.899 176.094 -0.004 0.000 1.055 84 V CA 1.866 64.167 62.300 0.002 0.000 1.049 84 V CB -1.444 30.386 31.823 0.013 0.000 0.662 84 V HN 0.625 nan 8.190 nan 0.000 0.455 85 G N -0.190 108.603 108.800 -0.011 0.000 2.440 85 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 85 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 85 G C 1.667 176.552 174.900 -0.024 0.000 1.154 85 G CA 1.289 46.377 45.100 -0.021 0.000 0.767 85 G HN 0.391 nan 8.290 nan 0.000 0.552 86 V N 0.415 120.311 119.914 -0.030 0.000 2.358 86 V HA -0.161 3.958 4.120 -0.002 0.000 0.246 86 V C 3.033 179.116 176.094 -0.018 0.000 1.047 86 V CA 1.438 63.717 62.300 -0.034 0.000 1.035 86 V CB -0.354 31.446 31.823 -0.038 0.000 0.658 86 V HN 0.249 nan 8.190 nan 0.000 0.452 87 V N 0.117 120.024 119.914 -0.011 0.000 2.332 87 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 87 V C 2.439 178.538 176.094 0.009 0.000 1.055 87 V CA 2.214 64.512 62.300 -0.004 0.000 1.038 87 V CB -0.699 31.120 31.823 -0.008 0.000 0.651 87 V HN 0.650 nan 8.190 nan 0.000 0.450 88 E N -0.274 119.932 120.200 0.010 0.000 2.077 88 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 88 E C 2.289 178.917 176.600 0.047 0.000 0.989 88 E CA 1.768 58.180 56.400 0.020 0.000 0.800 88 E CB -0.365 29.343 29.700 0.013 0.000 0.746 88 E HN 0.559 nan 8.360 nan 0.000 0.452 89 T N 1.863 116.447 114.554 0.050 0.000 2.746 89 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 89 T C 1.997 176.813 174.700 0.193 0.000 1.039 89 T CA 0.738 62.907 62.100 0.114 0.000 1.142 89 T CB -0.177 68.721 68.868 0.050 0.000 0.866 89 T HN 0.075 nan 8.240 nan 0.000 0.444 90 L N 0.695 121.971 121.223 0.089 0.000 2.042 90 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 90 L C 2.857 179.812 176.870 0.142 0.000 1.076 90 L CA 1.106 56.001 54.840 0.091 0.000 0.749 90 L CB -0.479 41.592 42.059 0.021 0.000 0.893 90 L HN 0.095 nan 8.230 nan 0.000 0.432 91 K N 0.859 121.313 120.400 0.090 0.000 2.063 91 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 91 K C 1.828 178.466 176.600 0.063 0.000 1.048 91 K CA 1.665 57.988 56.287 0.060 0.000 0.928 91 K CB -0.151 32.368 32.500 0.031 0.000 0.713 91 K HN 0.422 nan 8.250 nan 0.000 0.442 92 E N -1.098 119.151 120.200 0.081 0.000 2.204 92 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 92 E C 0.952 177.462 176.600 -0.151 0.000 0.990 92 E CA 0.832 57.214 56.400 -0.031 0.000 0.821 92 E CB -0.096 29.581 29.700 -0.038 0.000 0.750 92 E HN 0.224 nan 8.360 nan 0.000 0.477 93 F N 0.426 120.366 119.950 -0.016 0.000 2.668 93 F HA 0.092 4.618 4.527 -0.002 0.000 0.297 93 F C 0.706 176.499 175.800 -0.012 0.000 1.124 93 F CA 0.304 58.295 58.000 -0.014 0.000 1.353 93 F CB 0.091 39.081 39.000 -0.016 0.000 0.992 93 F HN -0.136 nan 8.300 nan 0.000 0.524 94 S N -0.520 115.235 115.700 0.092 0.000 3.635 94 S HA -0.265 4.204 4.470 -0.002 0.000 0.328 94 S C -0.171 174.467 174.600 0.062 0.000 1.135 94 S CA 0.422 58.655 58.200 0.054 0.000 0.942 94 S CB -2.826 60.394 63.200 0.034 0.000 0.930 94 S HN 0.358 nan 8.310 nan 0.000 0.512 95 I N 1.057 121.673 120.570 0.077 0.000 2.474 95 I HA 0.483 4.651 4.170 -0.002 0.000 0.294 95 I C -0.068 176.067 176.117 0.029 0.000 1.005 95 I CA -0.713 60.616 61.300 0.049 0.000 1.113 95 I CB 1.668 39.697 38.000 0.047 0.000 1.289 95 I HN 0.274 nan 8.210 nan 0.000 0.436 96 D N 5.153 125.560 120.400 0.011 0.000 2.428 96 D HA 0.440 5.079 4.640 -0.002 0.000 0.221 96 D C -0.018 176.271 176.300 -0.019 0.000 1.123 96 D CA -0.101 53.897 54.000 -0.005 0.000 0.869 96 D CB 1.043 41.836 40.800 -0.011 0.000 1.032 96 D HN 0.636 nan 8.370 nan 0.000 0.506 97 G N 3.349 112.138 108.800 -0.019 0.000 2.389 97 G HA2 0.606 4.564 3.960 -0.002 0.000 0.328 97 G HA3 0.606 4.564 3.960 -0.002 0.000 0.328 97 G C -0.515 174.362 174.900 -0.039 0.000 1.133 97 G CA -0.820 44.264 45.100 -0.028 0.000 0.891 97 G HN 0.366 nan 8.290 nan 0.000 0.485 98 R N 0.940 121.409 120.500 -0.051 0.000 2.686 98 R HA 0.367 4.706 4.340 -0.002 0.000 0.286 98 R C -0.633 175.661 176.300 -0.009 0.000 0.969 98 R CA -0.828 55.241 56.100 -0.051 0.000 0.898 98 R CB 2.305 32.537 30.300 -0.115 0.000 1.183 98 R HN 0.475 nan 8.270 nan 0.000 0.456 99 I N 2.123 122.701 120.570 0.013 0.000 2.371 99 I HA 0.197 4.366 4.170 -0.002 0.000 0.290 99 I C 0.652 176.849 176.117 0.134 0.000 1.028 99 I CA -0.183 61.147 61.300 0.049 0.000 1.345 99 I CB 0.817 38.828 38.000 0.018 0.000 1.407 99 I HN 0.206 nan 8.210 nan 0.000 0.501 100 K N 7.148 127.642 120.400 0.157 0.000 2.316 100 K HA 0.149 4.468 4.320 -0.002 0.000 0.267 100 K C -0.736 175.975 176.600 0.184 0.000 1.025 100 K CA -0.656 55.769 56.287 0.231 0.000 0.896 100 K CB 0.800 33.395 32.500 0.158 0.000 1.124 100 K HN 0.521 nan 8.250 nan 0.000 0.451 101 W N 8.042 129.384 121.300 0.068 0.000 2.314 101 W HA -0.013 4.646 4.660 -0.002 0.000 0.339 101 W C -1.826 174.739 176.519 0.078 0.000 1.293 101 W CA -0.940 56.458 57.345 0.088 0.000 1.288 101 W CB 0.900 30.419 29.460 0.098 0.000 1.186 101 W HN 0.547 nan 8.180 nan 0.000 0.566 102 P HA 0.006 nan 4.420 nan 0.000 0.268 102 P C 0.052 177.111 177.300 -0.402 0.000 1.248 102 P CA 0.838 63.311 63.100 -1.045 0.000 0.851 102 P CB 0.602 31.203 31.700 -1.832 0.000 1.238 103 N N -1.134 117.414 118.700 -0.255 0.000 2.143 103 N HA 0.084 4.823 4.740 -0.002 0.000 0.229 103 N C -0.577 174.900 175.510 -0.055 0.000 1.294 103 N CA -0.106 52.850 53.050 -0.157 0.000 0.883 103 N CB 0.014 38.405 38.487 -0.160 0.000 1.148 103 N HN -0.140 nan 8.380 nan 0.000 0.511 104 D N 0.629 121.016 120.400 -0.021 0.000 2.217 104 D HA 0.408 5.047 4.640 -0.002 0.000 0.248 104 D C -0.449 175.867 176.300 0.027 0.000 1.008 104 D CA -0.407 53.600 54.000 0.011 0.000 0.914 104 D CB 3.011 43.825 40.800 0.023 0.000 1.182 104 D HN -0.199 nan 8.370 nan 0.000 0.451 105 V N 2.291 122.219 119.914 0.024 0.000 2.409 105 V HA 0.390 4.509 4.120 -0.002 0.000 0.291 105 V C 0.021 176.128 176.094 0.022 0.000 1.020 105 V CA -0.697 61.614 62.300 0.018 0.000 0.848 105 V CB 1.327 33.150 31.823 0.000 0.000 0.990 105 V HN 0.293 nan 8.190 nan 0.000 0.430 106 L N 4.802 126.036 121.223 0.017 0.000 2.330 106 L HA 0.779 5.118 4.340 -0.002 0.000 0.271 106 L C -0.769 176.080 176.870 -0.036 0.000 1.013 106 L CA -1.029 53.816 54.840 0.007 0.000 0.816 106 L CB 2.197 44.267 42.059 0.019 0.000 1.287 106 L HN 0.307 nan 8.230 nan 0.000 0.435 107 V N 1.449 121.350 119.914 -0.021 0.000 2.443 107 V HA 0.233 4.352 4.120 -0.002 0.000 0.293 107 V C 0.113 176.204 176.094 -0.006 0.000 1.021 107 V CA -0.555 61.730 62.300 -0.025 0.000 0.848 107 V CB 1.201 33.023 31.823 -0.002 0.000 0.998 107 V HN 0.920 nan 8.190 nan 0.000 0.424 108 N N 4.240 122.917 118.700 -0.038 0.000 2.727 108 N HA -0.282 4.457 4.740 -0.002 0.000 0.249 108 N C -0.004 175.632 175.510 0.210 0.000 1.048 108 N CA 1.332 54.423 53.050 0.068 0.000 0.714 108 N CB -1.227 37.317 38.487 0.096 0.000 0.959 108 N HN 0.875 nan 8.380 nan 0.000 0.544 109 Y N -4.074 116.253 120.300 0.045 0.000 4.881 109 Y HA -0.352 4.197 4.550 -0.002 0.000 0.241 109 Y C 0.439 176.396 175.900 0.095 0.000 0.985 109 Y CA 1.464 59.615 58.100 0.084 0.000 1.976 109 Y CB -1.469 37.032 38.460 0.069 0.000 1.528 109 Y HN 0.311 nan 8.280 nan 0.000 0.581 110 K N 1.255 121.749 120.400 0.156 0.000 2.206 110 K HA 0.361 4.680 4.320 -0.002 0.000 0.264 110 K C 0.056 176.707 176.600 0.084 0.000 0.967 110 K CA -1.096 55.263 56.287 0.119 0.000 0.844 110 K CB 1.760 34.315 32.500 0.092 0.000 1.099 110 K HN 0.015 nan 8.250 nan 0.000 0.441 111 K N 3.580 124.030 120.400 0.083 0.000 2.412 111 K HA 0.050 4.369 4.320 -0.002 0.000 0.284 111 K C 0.376 177.006 176.600 0.049 0.000 1.046 111 K CA 0.185 56.511 56.287 0.065 0.000 0.999 111 K CB 0.377 32.916 32.500 0.066 0.000 0.941 111 K HN 0.635 nan 8.250 nan 0.000 0.474 112 I N 2.614 123.203 120.570 0.032 0.000 4.187 112 I HA 0.239 4.408 4.170 -0.002 0.000 0.326 112 I C -0.467 175.653 176.117 0.005 0.000 1.302 112 I CA 0.023 61.331 61.300 0.013 0.000 1.196 112 I CB 0.662 38.658 38.000 -0.008 0.000 1.095 112 I HN 0.707 nan 8.210 nan 0.000 0.411 113 A N -0.404 122.427 122.820 0.018 0.000 2.605 113 A HA 0.733 5.051 4.320 -0.002 0.000 0.294 113 A C -0.823 176.781 177.584 0.033 0.000 1.062 113 A CA -0.107 51.941 52.037 0.019 0.000 0.682 113 A CB 0.947 19.936 19.000 -0.018 0.000 1.278 113 A HN 0.159 nan 8.150 nan 0.000 0.410 114 G N -0.475 108.354 108.800 0.049 0.000 2.620 114 G HA2 0.645 4.604 3.960 -0.002 0.000 0.301 114 G HA3 0.645 4.604 3.960 -0.002 0.000 0.301 114 G C -1.521 173.397 174.900 0.030 0.000 1.347 114 G CA -0.517 44.606 45.100 0.039 0.000 0.971 114 G HN 1.198 nan 8.290 nan 0.000 0.488 115 V N 1.432 121.345 119.914 -0.000 0.000 2.555 115 V HA 0.674 4.793 4.120 -0.002 0.000 0.302 115 V C -0.803 175.288 176.094 -0.004 0.000 1.038 115 V CA -0.833 61.455 62.300 -0.019 0.000 0.887 115 V CB 1.653 33.434 31.823 -0.070 0.000 0.991 115 V HN 0.692 nan 8.190 nan 0.000 0.434 116 L N 5.973 127.204 121.223 0.012 0.000 2.406 116 L HA 0.704 5.043 4.340 -0.002 0.000 0.270 116 L C -0.832 176.057 176.870 0.032 0.000 0.982 116 L CA -0.045 54.823 54.840 0.047 0.000 0.843 116 L CB 1.771 43.851 42.059 0.035 0.000 1.225 116 L HN 0.434 nan 8.230 nan 0.000 0.412 117 V N 4.610 124.567 119.914 0.073 0.000 2.435 117 V HA 0.603 4.722 4.120 -0.002 0.000 0.290 117 V C -0.259 175.861 176.094 0.043 0.000 1.030 117 V CA -0.529 61.789 62.300 0.030 0.000 0.881 117 V CB 1.756 33.569 31.823 -0.016 0.000 0.983 117 V HN 0.774 nan 8.190 nan 0.000 0.445 118 E N 2.065 122.267 120.200 0.004 0.000 2.314 118 E HA 0.628 4.977 4.350 -0.002 0.000 0.272 118 E C -0.303 176.291 176.600 -0.010 0.000 0.884 118 E CA -0.674 55.722 56.400 -0.007 0.000 0.753 118 E CB 2.541 32.232 29.700 -0.015 0.000 1.213 118 E HN 0.823 nan 8.360 nan 0.000 0.432 119 G N 1.436 110.232 108.800 -0.006 0.000 2.388 119 G HA2 0.519 4.478 3.960 -0.002 0.000 0.330 119 G HA3 0.519 4.478 3.960 -0.002 0.000 0.330 119 G C -0.836 174.062 174.900 -0.004 0.000 1.142 119 G CA -0.363 44.737 45.100 -0.001 0.000 0.908 119 G HN 0.227 nan 8.290 nan 0.000 0.473 120 K N 1.635 122.033 120.400 -0.003 0.000 2.740 120 K HA 0.553 4.872 4.320 -0.002 0.000 0.246 120 K C 0.618 177.222 176.600 0.006 0.000 1.021 120 K CA 0.613 56.897 56.287 -0.005 0.000 1.021 120 K CB 0.612 33.101 32.500 -0.018 0.000 1.233 120 K HN 1.524 nan 8.250 nan 0.000 0.497 121 G N 3.149 111.957 108.800 0.014 0.000 2.550 121 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.277 121 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.277 121 G C -0.016 174.902 174.900 0.031 0.000 1.190 121 G CA 0.305 45.418 45.100 0.023 0.000 0.971 121 G HN 0.605 nan 8.290 nan 0.000 0.559 122 D N 1.748 122.171 120.400 0.040 0.000 2.352 122 D HA 0.361 5.000 4.640 -0.002 0.000 0.236 122 D C 0.882 177.211 176.300 0.047 0.000 1.148 122 D CA 0.989 55.018 54.000 0.048 0.000 0.844 122 D CB 0.054 40.888 40.800 0.056 0.000 0.933 122 D HN 0.710 nan 8.370 nan 0.000 0.507 123 K N -0.337 120.081 120.400 0.029 0.000 2.426 123 K HA 0.570 4.889 4.320 -0.002 0.000 0.251 123 K C -1.163 175.437 176.600 -0.001 0.000 0.941 123 K CA -0.783 55.511 56.287 0.012 0.000 0.808 123 K CB 1.912 34.403 32.500 -0.015 0.000 1.265 123 K HN -0.159 nan 8.250 nan 0.000 0.432 124 I N 2.252 122.815 120.570 -0.011 0.000 2.441 124 I HA 0.314 4.483 4.170 -0.002 0.000 0.295 124 I C -0.829 175.257 176.117 -0.052 0.000 0.994 124 I CA -1.481 59.804 61.300 -0.025 0.000 1.144 124 I CB 2.203 40.188 38.000 -0.024 0.000 1.314 124 I HN 0.341 nan 8.210 nan 0.000 0.445 125 V N 6.506 126.392 119.914 -0.046 0.000 2.357 125 V HA 0.268 4.386 4.120 -0.002 0.000 0.284 125 V C -0.371 175.694 176.094 -0.050 0.000 1.018 125 V CA -0.602 61.670 62.300 -0.047 0.000 0.841 125 V CB 1.634 33.441 31.823 -0.027 0.000 0.991 125 V HN 0.396 nan 8.190 nan 0.000 0.437 126 L N 6.007 127.188 121.223 -0.071 0.000 2.259 126 L HA 0.789 5.128 4.340 -0.002 0.000 0.288 126 L C 0.551 177.397 176.870 -0.039 0.000 1.051 126 L CA 0.249 55.042 54.840 -0.078 0.000 0.824 126 L CB 0.644 42.625 42.059 -0.129 0.000 1.206 126 L HN 0.623 nan 8.230 nan 0.000 0.429 127 G N 6.094 114.885 108.800 -0.014 0.000 2.348 127 G HA2 0.642 4.601 3.960 -0.002 0.000 0.312 127 G HA3 0.642 4.601 3.960 -0.002 0.000 0.312 127 G C -0.858 174.058 174.900 0.027 0.000 1.126 127 G CA -0.461 44.653 45.100 0.024 0.000 0.865 127 G HN 0.604 nan 8.290 nan 0.000 0.474 128 I N 1.214 121.818 120.570 0.055 0.000 2.569 128 I HA 0.488 4.657 4.170 -0.002 0.000 0.290 128 I C 0.209 176.397 176.117 0.118 0.000 1.088 128 I CA -0.874 60.456 61.300 0.051 0.000 1.047 128 I CB 2.714 40.714 38.000 -0.001 0.000 1.237 128 I HN 0.595 nan 8.210 nan 0.000 0.421 129 G N 6.225 115.114 108.800 0.148 0.000 2.574 129 G HA2 0.630 4.589 3.960 -0.002 0.000 0.306 129 G HA3 0.630 4.589 3.960 -0.002 0.000 0.306 129 G C -1.656 173.278 174.900 0.055 0.000 1.334 129 G CA -0.348 44.921 45.100 0.282 0.000 0.954 129 G HN 0.371 nan 8.290 nan 0.000 0.500 130 L N 2.280 123.369 121.223 -0.223 0.000 2.356 130 L HA 0.538 4.877 4.340 -0.002 0.000 0.277 130 L C -0.857 175.790 176.870 -0.373 0.000 0.996 130 L CA -1.122 53.579 54.840 -0.232 0.000 0.822 130 L CB 1.611 43.542 42.059 -0.213 0.000 1.256 130 L HN 0.325 nan 8.230 nan 0.000 0.413 131 N N 4.114 122.703 118.700 -0.186 0.000 2.420 131 N HA 0.220 4.959 4.740 -0.002 0.000 0.262 131 N C 0.391 175.802 175.510 -0.166 0.000 1.144 131 N CA -0.043 52.921 53.050 -0.143 0.000 0.952 131 N CB 1.798 40.280 38.487 -0.009 0.000 1.081 131 N HN 0.565 nan 8.380 nan 0.000 0.480 132 V N 2.385 122.179 119.914 -0.200 0.000 3.204 132 V HA 0.116 4.235 4.120 -0.002 0.000 0.218 132 V C 1.195 177.226 176.094 -0.105 0.000 1.159 132 V CA 0.425 62.618 62.300 -0.179 0.000 1.282 132 V CB 0.033 31.719 31.823 -0.228 0.000 1.225 132 V HN 0.558 nan 8.190 nan 0.000 0.509 133 N N 0.907 119.557 118.700 -0.083 0.000 2.184 133 N HA 0.098 4.837 4.740 -0.002 0.000 0.206 133 N C 0.171 175.683 175.510 0.003 0.000 1.151 133 N CA -0.075 52.955 53.050 -0.034 0.000 0.878 133 N CB 0.107 38.576 38.487 -0.029 0.000 1.014 133 N HN 0.644 nan 8.380 nan 0.000 0.512 134 N N 1.224 119.936 118.700 0.020 0.000 2.399 134 N HA 0.045 4.784 4.740 -0.002 0.000 0.250 134 N C -0.108 175.447 175.510 0.076 0.000 1.272 134 N CA 0.132 53.233 53.050 0.084 0.000 0.928 134 N CB 1.306 39.908 38.487 0.192 0.000 1.158 134 N HN -0.123 nan 8.380 nan 0.000 0.463 135 K N -0.215 120.234 120.400 0.081 0.000 2.295 135 K HA 0.287 4.606 4.320 -0.002 0.000 0.270 135 K C -0.058 176.589 176.600 0.079 0.000 1.011 135 K CA -0.599 55.725 56.287 0.063 0.000 0.953 135 K CB 0.936 33.466 32.500 0.050 0.000 0.956 135 K HN 0.563 nan 8.250 nan 0.000 0.477 136 V N -0.648 119.304 119.914 0.063 0.000 3.040 136 V HA 0.586 4.705 4.120 -0.002 0.000 0.312 136 V C -2.358 173.766 176.094 0.050 0.000 1.115 136 V CA -2.039 60.302 62.300 0.068 0.000 0.998 136 V CB 1.340 33.204 31.823 0.068 0.000 1.042 136 V HN 0.743 nan 8.190 nan 0.000 0.433 137 P HA 0.234 nan 4.420 nan 0.000 0.274 137 P C -0.481 176.842 177.300 0.037 0.000 1.237 137 P CA -0.250 62.871 63.100 0.036 0.000 0.793 137 P CB 0.481 32.200 31.700 0.031 0.000 0.977 138 N N -0.478 118.241 118.700 0.032 0.000 2.407 138 N HA 0.229 4.968 4.740 -0.002 0.000 0.250 138 N C 1.402 176.936 175.510 0.040 0.000 1.236 138 N CA 1.860 54.930 53.050 0.033 0.000 0.879 138 N CB -0.137 38.366 38.487 0.028 0.000 1.088 138 N HN 0.773 nan 8.380 nan 0.000 0.450 139 G N 0.602 109.429 108.800 0.046 0.000 2.284 139 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.230 139 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.230 139 G C 0.206 175.146 174.900 0.066 0.000 1.021 139 G CA 0.348 45.483 45.100 0.058 0.000 0.619 139 G HN 0.963 nan 8.290 nan 0.000 0.510 140 A N -0.818 122.037 122.820 0.058 0.000 2.248 140 A HA 0.946 5.265 4.320 -0.002 0.000 0.316 140 A C 0.323 177.939 177.584 0.053 0.000 1.101 140 A CA 0.948 53.021 52.037 0.060 0.000 0.875 140 A CB 1.518 20.554 19.000 0.060 0.000 1.207 140 A HN 1.352 nan 8.150 nan 0.000 0.504 141 T N -1.450 113.133 114.554 0.047 0.000 2.778 141 T HA 0.704 5.053 4.350 -0.002 0.000 0.293 141 T C -0.702 174.011 174.700 0.022 0.000 1.144 141 T CA 0.235 62.356 62.100 0.035 0.000 1.010 141 T CB 1.232 70.121 68.868 0.034 0.000 1.325 141 T HN 1.864 nan 8.240 nan 0.000 0.515 142 S N 0.371 116.076 115.700 0.007 0.000 2.607 142 S HA 0.454 4.923 4.470 -0.002 0.000 0.273 142 S C 1.130 175.711 174.600 -0.031 0.000 1.148 142 S CA -0.889 57.301 58.200 -0.017 0.000 0.833 142 S CB 1.177 64.370 63.200 -0.012 0.000 1.130 142 S HN 0.730 nan 8.310 nan 0.000 0.470 143 M N 1.162 120.721 119.600 -0.068 0.000 2.159 143 M HA -0.074 4.404 4.480 -0.002 0.000 0.263 143 M C 2.270 178.547 176.300 -0.038 0.000 1.063 143 M CA 1.698 56.953 55.300 -0.075 0.000 1.110 143 M CB -0.533 31.971 32.600 -0.161 0.000 1.374 143 M HN 0.877 nan 8.290 nan 0.000 0.411 144 K N 1.193 121.571 120.400 -0.036 0.000 2.026 144 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 144 K C 1.765 178.366 176.600 0.002 0.000 1.048 144 K CA 1.304 57.583 56.287 -0.013 0.000 0.929 144 K CB -0.109 32.384 32.500 -0.012 0.000 0.713 144 K HN 0.307 nan 8.250 nan 0.000 0.439 145 L N 0.801 122.026 121.223 0.003 0.000 2.093 145 L HA -0.130 4.208 4.340 -0.002 0.000 0.208 145 L C 2.377 179.256 176.870 0.015 0.000 1.085 145 L CA 0.878 55.725 54.840 0.012 0.000 0.755 145 L CB -0.289 41.779 42.059 0.016 0.000 0.904 145 L HN 0.214 nan 8.230 nan 0.000 0.435 146 E N 0.098 120.305 120.200 0.012 0.000 2.152 146 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 146 E C 2.141 178.755 176.600 0.024 0.000 0.983 146 E CA 1.008 57.418 56.400 0.017 0.000 0.818 146 E CB 0.104 29.812 29.700 0.013 0.000 0.758 146 E HN 0.497 nan 8.360 nan 0.000 0.467 147 L N -0.906 120.332 121.223 0.025 0.000 2.590 147 L HA 0.233 4.572 4.340 -0.002 0.000 0.227 147 L C 1.213 178.100 176.870 0.029 0.000 1.099 147 L CA 0.328 55.189 54.840 0.035 0.000 0.872 147 L CB 0.213 42.304 42.059 0.055 0.000 1.088 147 L HN 0.152 nan 8.230 nan 0.000 0.479 148 G N 0.769 109.582 108.800 0.022 0.000 2.198 148 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.260 148 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.260 148 G C 0.155 175.066 174.900 0.019 0.000 1.025 148 G CA 0.588 45.699 45.100 0.019 0.000 0.769 148 G HN 0.409 nan 8.290 nan 0.000 0.507 149 S N -1.269 114.444 115.700 0.021 0.000 2.543 149 S HA 0.508 4.977 4.470 -0.002 0.000 0.274 149 S C -0.448 174.163 174.600 0.018 0.000 1.149 149 S CA -0.368 57.845 58.200 0.021 0.000 0.866 149 S CB 1.307 64.523 63.200 0.028 0.000 1.111 149 S HN 0.351 nan 8.310 nan 0.000 0.457 150 E N 1.151 121.360 120.200 0.014 0.000 2.398 150 E HA 0.330 4.679 4.350 -0.002 0.000 0.263 150 E C -0.657 175.953 176.600 0.016 0.000 1.046 150 E CA -0.166 56.238 56.400 0.007 0.000 0.908 150 E CB 1.467 31.170 29.700 0.005 0.000 0.963 150 E HN 0.402 nan 8.360 nan 0.000 0.431 151 V N 4.085 123.999 119.914 -0.000 0.000 2.604 151 V HA 0.358 4.477 4.120 -0.002 0.000 0.305 151 V C -2.407 173.688 176.094 0.001 0.000 1.043 151 V CA -2.387 59.925 62.300 0.021 0.000 0.888 151 V CB 2.086 33.896 31.823 -0.021 0.000 0.995 151 V HN 0.524 nan 8.190 nan 0.000 0.429 152 P HA 0.131 nan 4.420 nan 0.000 0.266 152 P C 1.039 178.342 177.300 0.005 0.000 1.215 152 P CA 0.122 63.236 63.100 0.024 0.000 0.763 152 P CB 1.050 32.781 31.700 0.051 0.000 0.806 153 L N 3.112 124.316 121.223 -0.031 0.000 2.042 153 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 153 L C 2.417 179.294 176.870 0.011 0.000 1.076 153 L CA 1.194 56.006 54.840 -0.047 0.000 0.749 153 L CB -0.664 41.351 42.059 -0.073 0.000 0.893 153 L HN 0.344 nan 8.230 nan 0.000 0.432 154 L N -0.686 120.541 121.223 0.006 0.000 2.079 154 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 154 L C 2.561 179.515 176.870 0.140 0.000 1.081 154 L CA 1.802 56.669 54.840 0.045 0.000 0.752 154 L CB -0.479 41.577 42.059 -0.006 0.000 0.896 154 L HN 0.096 nan 8.230 nan 0.000 0.433 155 S N -1.121 114.657 115.700 0.130 0.000 2.356 155 S HA -0.151 4.318 4.470 -0.002 0.000 0.223 155 S C 1.934 176.696 174.600 0.269 0.000 1.032 155 S CA 1.460 59.785 58.200 0.208 0.000 1.005 155 S CB -0.457 62.904 63.200 0.269 0.000 0.867 155 S HN 0.366 nan 8.310 nan 0.000 0.449 156 V N 1.285 121.280 119.914 0.135 0.000 2.358 156 V HA -0.142 3.976 4.120 -0.002 0.000 0.246 156 V C 1.860 177.985 176.094 0.052 0.000 1.047 156 V CA 1.717 63.996 62.300 -0.035 0.000 1.035 156 V CB -0.782 30.871 31.823 -0.282 0.000 0.658 156 V HN 0.476 nan 8.190 nan 0.000 0.452 157 F N 1.342 121.263 119.950 -0.049 0.000 2.075 157 F HA -0.181 4.344 4.527 -0.002 0.000 0.297 157 F C 2.648 178.445 175.800 -0.005 0.000 1.113 157 F CA 1.827 59.804 58.000 -0.039 0.000 1.218 157 F CB -0.268 38.708 39.000 -0.041 0.000 0.984 157 F HN -0.069 nan 8.300 nan 0.000 0.472 158 R N -0.416 120.192 120.500 0.180 0.000 2.091 158 R HA -0.183 4.156 4.340 -0.002 0.000 0.238 158 R C 2.619 178.905 176.300 -0.023 0.000 1.136 158 R CA 1.529 57.667 56.100 0.064 0.000 0.959 158 R CB -0.931 29.447 30.300 0.131 0.000 0.856 158 R HN 0.355 nan 8.270 nan 0.000 0.437 159 S N 0.900 116.628 115.700 0.047 0.000 2.348 159 S HA -0.135 4.334 4.470 -0.002 0.000 0.221 159 S C 1.922 176.509 174.600 -0.022 0.000 1.033 159 S CA 1.108 59.343 58.200 0.058 0.000 1.010 159 S CB -0.199 63.131 63.200 0.217 0.000 0.891 159 S HN 0.221 nan 8.310 nan 0.000 0.442 160 L N 1.796 122.974 121.223 -0.075 0.000 2.017 160 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 160 L C 2.092 178.846 176.870 -0.194 0.000 1.073 160 L CA 1.722 56.485 54.840 -0.128 0.000 0.745 160 L CB -0.737 41.229 42.059 -0.156 0.000 0.894 160 L HN 0.338 nan 8.230 nan 0.000 0.432 161 I N -0.665 119.698 120.570 -0.344 0.000 2.286 161 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 161 I C 2.319 178.329 176.117 -0.179 0.000 1.115 161 I CA 1.536 62.626 61.300 -0.350 0.000 1.392 161 I CB -1.872 35.766 38.000 -0.604 0.000 1.065 161 I HN 0.303 nan 8.210 nan 0.000 0.418 162 T N 1.239 115.714 114.554 -0.132 0.000 2.777 162 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 162 T C 1.763 176.442 174.700 -0.035 0.000 1.040 162 T CA 1.133 63.197 62.100 -0.060 0.000 1.141 162 T CB -0.170 68.678 68.868 -0.034 0.000 0.868 162 T HN 0.276 nan 8.240 nan 0.000 0.444 163 N N 1.270 119.946 118.700 -0.039 0.000 2.142 163 N HA 0.062 4.800 4.740 -0.002 0.000 0.186 163 N C 1.907 177.409 175.510 -0.012 0.000 1.023 163 N CA 0.804 53.844 53.050 -0.017 0.000 0.852 163 N CB -0.444 38.034 38.487 -0.014 0.000 0.998 163 N HN 0.338 nan 8.380 nan 0.000 0.424 164 L N 0.661 121.859 121.223 -0.041 0.000 2.083 164 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 164 L C 2.063 178.945 176.870 0.019 0.000 1.083 164 L CA 1.196 56.016 54.840 -0.033 0.000 0.752 164 L CB -0.417 41.587 42.059 -0.091 0.000 0.899 164 L HN 0.104 nan 8.230 nan 0.000 0.433 165 D N 0.122 120.527 120.400 0.009 0.000 2.117 165 D HA -0.243 4.396 4.640 -0.002 0.000 0.197 165 D C 2.316 178.679 176.300 0.106 0.000 0.987 165 D CA 1.230 55.270 54.000 0.067 0.000 0.829 165 D CB 0.079 40.897 40.800 0.030 0.000 0.961 165 D HN 0.068 nan 8.370 nan 0.000 0.460 166 R N -0.188 120.349 120.500 0.061 0.000 2.081 166 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 166 R C 2.388 178.735 176.300 0.078 0.000 1.131 166 R CA 1.133 57.267 56.100 0.058 0.000 0.960 166 R CB -0.353 29.967 30.300 0.033 0.000 0.856 166 R HN 0.262 nan 8.270 nan 0.000 0.436 167 L N -0.316 120.958 121.223 0.085 0.000 2.083 167 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 167 L C 2.418 179.394 176.870 0.177 0.000 1.083 167 L CA 1.176 56.080 54.840 0.106 0.000 0.752 167 L CB -0.581 41.523 42.059 0.074 0.000 0.899 167 L HN 0.264 nan 8.230 nan 0.000 0.433 168 Y N 0.517 120.843 120.300 0.043 0.000 2.200 168 Y HA -0.191 4.358 4.550 -0.002 0.000 0.290 168 Y C 2.296 178.282 175.900 0.143 0.000 1.137 168 Y CA 1.279 59.425 58.100 0.077 0.000 1.163 168 Y CB -0.191 38.279 38.460 0.017 0.000 0.988 168 Y HN -0.015 nan 8.280 nan 0.000 0.518 169 L N 0.066 121.316 121.223 0.045 0.000 2.046 169 L HA -0.273 4.066 4.340 -0.002 0.000 0.208 169 L C 2.095 178.936 176.870 -0.048 0.000 1.077 169 L CA 1.435 56.242 54.840 -0.054 0.000 0.747 169 L CB -0.582 41.487 42.059 0.017 0.000 0.896 169 L HN 0.261 nan 8.230 nan 0.000 0.432 170 N N -0.243 118.470 118.700 0.021 0.000 2.188 170 N HA -0.210 4.529 4.740 -0.002 0.000 0.184 170 N C 1.711 177.237 175.510 0.027 0.000 1.018 170 N CA 1.222 54.286 53.050 0.023 0.000 0.858 170 N CB -0.380 38.138 38.487 0.052 0.000 0.989 170 N HN 0.263 nan 8.380 nan 0.000 0.426 171 F N 1.815 121.715 119.950 -0.083 0.000 2.171 171 F HA -0.026 4.500 4.527 -0.002 0.000 0.300 171 F C 2.007 177.726 175.800 -0.135 0.000 1.090 171 F CA 0.947 58.900 58.000 -0.078 0.000 1.293 171 F CB -0.151 38.827 39.000 -0.036 0.000 1.013 171 F HN -0.080 nan 8.300 nan 0.000 0.486 172 L N -0.014 121.084 121.223 -0.208 0.000 2.191 172 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 172 L C 2.289 179.016 176.870 -0.238 0.000 1.103 172 L CA 1.272 55.939 54.840 -0.287 0.000 0.769 172 L CB -0.579 41.304 42.059 -0.294 0.000 0.908 172 L HN 0.096 nan 8.230 nan 0.000 0.438 173 K N 0.793 121.086 120.400 -0.179 0.000 2.128 173 K HA 0.030 4.349 4.320 -0.002 0.000 0.202 173 K C -0.135 176.378 176.600 -0.144 0.000 1.050 173 K CA 0.949 57.158 56.287 -0.130 0.000 0.966 173 K CB 0.269 32.720 32.500 -0.080 0.000 0.759 173 K HN 0.254 nan 8.250 nan 0.000 0.454 174 N N -0.150 118.450 118.700 -0.166 0.000 2.675 174 N HA 0.199 4.938 4.740 -0.002 0.000 0.254 174 N C -2.551 172.830 175.510 -0.214 0.000 1.224 174 N CA -1.098 51.862 53.050 -0.151 0.000 0.777 174 N CB 2.060 40.503 38.487 -0.074 0.000 1.256 174 N HN -0.123 nan 8.380 nan 0.000 0.531 175 P HA -0.169 nan 4.420 nan 0.000 0.217 175 P C 1.250 178.485 177.300 -0.108 0.000 1.148 175 P CA 1.066 63.816 63.100 -0.584 0.000 0.828 175 P CB 0.240 31.553 31.700 -0.645 0.000 0.783 176 M N -0.994 118.574 119.600 -0.053 0.000 2.319 176 M HA -0.104 4.375 4.480 -0.002 0.000 0.265 176 M C 1.110 177.446 176.300 0.060 0.000 1.068 176 M CA 1.457 56.775 55.300 0.031 0.000 1.118 176 M CB -1.226 31.383 32.600 0.015 0.000 1.395 176 M HN -0.028 nan 8.290 nan 0.000 0.435 177 D N 0.515 120.941 120.400 0.043 0.000 2.182 177 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 177 D C 1.815 178.168 176.300 0.089 0.000 0.986 177 D CA 0.948 54.980 54.000 0.055 0.000 0.847 177 D CB -0.326 40.497 40.800 0.039 0.000 0.942 177 D HN 0.301 nan 8.370 nan 0.000 0.467 178 I N 0.901 121.563 120.570 0.154 0.000 2.361 178 I HA -0.218 3.950 4.170 -0.002 0.000 0.251 178 I C 2.100 178.288 176.117 0.119 0.000 1.133 178 I CA 0.876 62.278 61.300 0.170 0.000 1.413 178 I CB -0.202 37.967 38.000 0.281 0.000 1.073 178 I HN -0.051 nan 8.210 nan 0.000 0.424 179 L N 0.338 121.639 121.223 0.129 0.000 1.990 179 L HA -0.302 4.037 4.340 -0.002 0.000 0.213 179 L C 2.317 179.189 176.870 0.005 0.000 1.072 179 L CA 1.819 56.704 54.840 0.076 0.000 0.755 179 L CB -1.074 41.046 42.059 0.102 0.000 0.889 179 L HN 0.314 nan 8.230 nan 0.000 0.432 180 N N -0.137 118.574 118.700 0.019 0.000 2.223 180 N HA -0.164 4.575 4.740 -0.002 0.000 0.185 180 N C 1.752 177.254 175.510 -0.013 0.000 1.016 180 N CA 1.037 54.086 53.050 -0.000 0.000 0.863 180 N CB -0.287 38.205 38.487 0.009 0.000 0.983 180 N HN 0.172 nan 8.380 nan 0.000 0.429 181 L N 0.728 121.950 121.223 -0.002 0.000 2.056 181 L HA -0.009 4.330 4.340 -0.002 0.000 0.207 181 L C 2.133 178.980 176.870 -0.040 0.000 1.078 181 L CA 1.258 56.094 54.840 -0.007 0.000 0.749 181 L CB -0.864 41.205 42.059 0.017 0.000 0.901 181 L HN -0.055 nan 8.230 nan 0.000 0.433 182 V N -0.154 119.713 119.914 -0.078 0.000 2.515 182 V HA -0.236 3.882 4.120 -0.002 0.000 0.250 182 V C 2.771 178.766 176.094 -0.165 0.000 1.058 182 V CA 1.656 63.854 62.300 -0.170 0.000 1.064 182 V CB -0.381 31.201 31.823 -0.403 0.000 0.675 182 V HN 0.539 nan 8.190 nan 0.000 0.461 183 R N -0.088 120.334 120.500 -0.131 0.000 2.073 183 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 183 R C 1.939 178.205 176.300 -0.057 0.000 1.134 183 R CA 1.822 57.868 56.100 -0.090 0.000 0.952 183 R CB -0.553 29.712 30.300 -0.058 0.000 0.850 183 R HN 0.544 nan 8.270 nan 0.000 0.433 184 D N 0.127 120.501 120.400 -0.044 0.000 2.351 184 D HA -0.084 4.554 4.640 -0.002 0.000 0.216 184 D C 0.757 177.037 176.300 -0.033 0.000 0.968 184 D CA 0.913 54.894 54.000 -0.031 0.000 0.899 184 D CB -0.087 40.700 40.800 -0.022 0.000 0.907 184 D HN 0.229 nan 8.370 nan 0.000 0.514 185 N N -0.298 118.376 118.700 -0.043 0.000 2.177 185 N HA 0.092 4.830 4.740 -0.002 0.000 0.218 185 N C -0.019 175.470 175.510 -0.036 0.000 1.182 185 N CA -0.095 52.932 53.050 -0.038 0.000 0.882 185 N CB 1.375 39.841 38.487 -0.035 0.000 1.052 185 N HN 0.220 nan 8.380 nan 0.000 0.519 186 M N 1.082 120.660 119.600 -0.036 0.000 2.404 186 M HA 0.425 4.904 4.480 -0.002 0.000 0.338 186 M C -0.798 175.515 176.300 0.022 0.000 1.150 186 M CA -0.563 54.736 55.300 -0.002 0.000 1.016 186 M CB 1.789 34.376 32.600 -0.022 0.000 1.672 186 M HN -0.168 nan 8.290 nan 0.000 0.448 187 I N 6.086 126.702 120.570 0.077 0.000 2.406 187 I HA 0.162 4.331 4.170 -0.002 0.000 0.293 187 I C -0.738 175.448 176.117 0.115 0.000 1.101 187 I CA 0.076 61.409 61.300 0.055 0.000 1.334 187 I CB -0.130 37.893 38.000 0.038 0.000 1.421 187 I HN 0.606 nan 8.210 nan 0.000 0.513 188 L N 4.390 125.642 121.223 0.048 0.000 2.257 188 L HA 0.652 4.991 4.340 -0.002 0.000 0.257 188 L C 0.991 177.878 176.870 0.029 0.000 1.033 188 L CA -0.819 54.051 54.840 0.050 0.000 0.835 188 L CB 1.755 43.824 42.059 0.017 0.000 1.398 188 L HN 0.710 nan 8.230 nan 0.000 0.429 189 G N 0.765 109.582 108.800 0.028 0.000 2.176 189 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.252 189 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.252 189 G C -0.360 174.558 174.900 0.029 0.000 1.024 189 G CA 0.310 45.421 45.100 0.018 0.000 0.755 189 G HN 0.737 nan 8.290 nan 0.000 0.507 190 V N -3.766 116.186 119.914 0.062 0.000 3.102 190 V HA 0.945 5.064 4.120 -0.002 0.000 0.312 190 V C 0.295 176.466 176.094 0.129 0.000 1.135 190 V CA -1.572 60.775 62.300 0.079 0.000 1.022 190 V CB 1.789 33.643 31.823 0.052 0.000 1.056 190 V HN 0.547 nan 8.190 nan 0.000 0.436 191 R N 1.629 122.206 120.500 0.127 0.000 2.442 191 R HA 0.670 5.009 4.340 -0.002 0.000 0.291 191 R C -0.485 175.941 176.300 0.209 0.000 1.069 191 R CA 0.585 56.765 56.100 0.132 0.000 1.022 191 R CB 0.619 30.977 30.300 0.097 0.000 0.976 191 R HN 1.553 nan 8.270 nan 0.000 0.443 192 V N 0.543 120.554 119.914 0.161 0.000 3.130 192 V HA 0.722 4.841 4.120 -0.002 0.000 0.310 192 V C -1.372 174.781 176.094 0.097 0.000 1.158 192 V CA -1.177 61.209 62.300 0.144 0.000 1.029 192 V CB 2.123 34.015 31.823 0.115 0.000 1.057 192 V HN 0.706 nan 8.190 nan 0.000 0.436 193 K N 2.331 122.773 120.400 0.069 0.000 2.413 193 K HA 0.690 5.009 4.320 -0.002 0.000 0.257 193 K C -1.160 175.477 176.600 0.062 0.000 0.946 193 K CA -0.623 55.704 56.287 0.066 0.000 0.823 193 K CB 1.225 33.754 32.500 0.049 0.000 1.109 193 K HN 0.821 nan 8.250 nan 0.000 0.427 194 I N 5.096 125.718 120.570 0.087 0.000 2.395 194 I HA 0.219 4.388 4.170 -0.002 0.000 0.289 194 I C -0.396 175.747 176.117 0.043 0.000 1.023 194 I CA -0.904 60.458 61.300 0.102 0.000 1.350 194 I CB 0.784 38.876 38.000 0.154 0.000 1.409 194 I HN 0.295 nan 8.210 nan 0.000 0.507 195 L N 6.127 127.380 121.223 0.050 0.000 2.262 195 L HA 0.688 5.027 4.340 -0.002 0.000 0.288 195 L C 0.540 177.417 176.870 0.011 0.000 1.035 195 L CA 0.052 54.900 54.840 0.014 0.000 0.820 195 L CB -0.148 41.918 42.059 0.012 0.000 1.204 195 L HN 0.949 nan 8.230 nan 0.000 0.424 196 G N 2.626 111.411 108.800 -0.025 0.000 2.592 196 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.684 196 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.684 196 G C -0.265 174.604 174.900 -0.050 0.000 1.291 196 G CA -0.224 44.859 45.100 -0.029 0.000 0.891 196 G HN 0.662 nan 8.290 nan 0.000 0.544 197 D N -1.837 118.538 120.400 -0.042 0.000 3.685 197 D HA -0.224 4.415 4.640 -0.002 0.000 0.152 197 D C 1.751 177.926 176.300 -0.209 0.000 0.966 197 D CA 3.100 57.070 54.000 -0.051 0.000 1.085 197 D CB -1.282 39.546 40.800 0.047 0.000 0.521 197 D HN 1.772 nan 8.370 nan 0.000 0.543 198 G N -0.621 107.887 108.800 -0.487 0.000 3.141 198 G HA2 0.280 4.239 3.960 -0.002 0.000 0.218 198 G HA3 0.280 4.239 3.960 -0.002 0.000 0.218 198 G C 0.369 174.630 174.900 -1.065 0.000 1.170 198 G CA 1.230 45.709 45.100 -1.036 0.000 0.769 198 G HN 0.558 nan 8.290 nan 0.000 0.546 199 S N -0.525 114.826 115.700 -0.581 0.000 3.581 199 S HA -0.180 4.289 4.470 -0.002 0.000 0.354 199 S C 0.313 174.767 174.600 -0.243 0.000 1.059 199 S CA 0.299 58.319 58.200 -0.299 0.000 1.060 199 S CB -1.868 61.215 63.200 -0.195 0.000 0.908 199 S HN 0.361 nan 8.310 nan 0.000 0.475 200 F N 1.854 121.822 119.950 0.029 0.000 2.496 200 F HA 0.419 4.945 4.527 -0.002 0.000 0.344 200 F C 1.204 177.018 175.800 0.022 0.000 1.155 200 F CA -0.424 57.589 58.000 0.021 0.000 1.302 200 F CB 0.434 39.443 39.000 0.015 0.000 1.159 200 F HN 0.125 nan 8.300 nan 0.000 0.595 201 E N 0.398 120.739 120.200 0.234 0.000 2.248 201 E HA 0.683 5.032 4.350 -0.002 0.000 0.267 201 E C -0.012 176.653 176.600 0.108 0.000 0.877 201 E CA -0.725 55.756 56.400 0.135 0.000 0.759 201 E CB 2.311 32.069 29.700 0.096 0.000 1.182 201 E HN 0.816 nan 8.360 nan 0.000 0.418 202 G N 1.759 110.608 108.800 0.082 0.000 2.336 202 G HA2 0.177 4.136 3.960 -0.002 0.000 0.286 202 G HA3 0.177 4.136 3.960 -0.002 0.000 0.286 202 G C -1.556 173.372 174.900 0.047 0.000 1.269 202 G CA -0.875 44.255 45.100 0.050 0.000 0.873 202 G HN 0.300 nan 8.290 nan 0.000 0.494 203 I N 1.928 122.512 120.570 0.024 0.000 2.304 203 I HA 0.517 4.686 4.170 -0.002 0.000 0.291 203 I C 0.971 177.092 176.117 0.007 0.000 1.018 203 I CA -0.658 60.657 61.300 0.026 0.000 1.260 203 I CB 0.605 38.613 38.000 0.014 0.000 1.390 203 I HN 0.717 nan 8.210 nan 0.000 0.475 204 A N 6.086 128.922 122.820 0.026 0.000 2.410 204 A HA 0.314 4.633 4.320 -0.002 0.000 0.292 204 A C 0.912 178.487 177.584 -0.015 0.000 1.232 204 A CA -0.248 51.781 52.037 -0.014 0.000 0.893 204 A CB -0.035 18.983 19.000 0.029 0.000 1.131 204 A HN 0.800 nan 8.150 nan 0.000 0.530 205 E N 1.269 121.442 120.200 -0.045 0.000 2.251 205 E HA 0.143 4.492 4.350 -0.002 0.000 0.194 205 E C 0.081 176.658 176.600 -0.039 0.000 0.964 205 E CA 0.462 56.842 56.400 -0.032 0.000 0.868 205 E CB 0.436 30.117 29.700 -0.032 0.000 0.828 205 E HN 0.745 nan 8.360 nan 0.000 0.481 206 D N -0.961 119.399 120.400 -0.066 0.000 2.809 206 D HA 0.226 4.864 4.640 -0.002 0.000 0.336 206 D C -1.690 174.559 176.300 -0.085 0.000 1.367 206 D CA -0.687 53.279 54.000 -0.056 0.000 0.815 206 D CB 0.999 41.780 40.800 -0.031 0.000 1.381 206 D HN 0.011 nan 8.370 nan 0.000 0.471 207 I N -0.995 119.553 120.570 -0.037 0.000 2.689 207 I HA 0.697 4.866 4.170 -0.002 0.000 0.299 207 I C -0.556 175.607 176.117 0.077 0.000 1.059 207 I CA -0.874 60.437 61.300 0.018 0.000 1.055 207 I CB 2.036 40.089 38.000 0.088 0.000 1.243 207 I HN 0.239 nan 8.210 nan 0.000 0.425 208 D N 2.476 122.957 120.400 0.135 0.000 2.529 208 D HA 0.191 4.830 4.640 -0.002 0.000 0.273 208 D C 0.453 176.876 176.300 0.205 0.000 1.197 208 D CA -0.389 53.698 54.000 0.145 0.000 1.070 208 D CB 0.467 41.350 40.800 0.138 0.000 1.134 208 D HN 0.577 nan 8.370 nan 0.000 0.590 209 D N -0.807 119.706 120.400 0.188 0.000 2.228 209 D HA -0.190 4.449 4.640 -0.002 0.000 0.203 209 D C 1.287 177.756 176.300 0.281 0.000 0.988 209 D CA 0.985 55.106 54.000 0.203 0.000 0.864 209 D CB -0.299 40.600 40.800 0.165 0.000 0.928 209 D HN 0.339 nan 8.370 nan 0.000 0.469 210 F N 0.093 120.132 119.950 0.148 0.000 2.743 210 F HA 0.275 4.801 4.527 -0.002 0.000 0.297 210 F C 1.635 177.559 175.800 0.206 0.000 1.131 210 F CA 0.916 59.008 58.000 0.154 0.000 1.426 210 F CB 0.567 39.644 39.000 0.128 0.000 1.116 210 F HN 0.098 nan 8.300 nan 0.000 0.583 211 G N 1.323 110.314 108.800 0.317 0.000 2.159 211 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.227 211 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.227 211 G C 0.383 175.640 174.900 0.595 0.000 0.986 211 G CA -0.220 45.153 45.100 0.455 0.000 0.651 211 G HN 0.363 nan 8.290 nan 0.000 0.523 212 R N -0.475 120.315 120.500 0.484 0.000 2.539 212 R HA 0.511 4.850 4.340 -0.002 0.000 0.275 212 R C 0.150 176.515 176.300 0.109 0.000 1.077 212 R CA -0.597 55.758 56.100 0.425 0.000 1.097 212 R CB 0.969 31.473 30.300 0.340 0.000 1.018 212 R HN 0.217 nan 8.270 nan 0.000 0.483 213 L N 3.725 124.758 121.223 -0.317 0.000 2.290 213 L HA 0.281 4.620 4.340 -0.002 0.000 0.284 213 L C -0.490 176.183 176.870 -0.329 0.000 1.078 213 L CA 0.194 54.603 54.840 -0.718 0.000 0.815 213 L CB 0.735 41.837 42.059 -1.596 0.000 1.162 213 L HN 0.466 nan 8.230 nan 0.000 0.435 214 I N 6.847 127.284 120.570 -0.222 0.000 2.301 214 I HA 0.267 4.436 4.170 -0.002 0.000 0.292 214 I C -0.519 175.514 176.117 -0.140 0.000 1.046 214 I CA -0.530 60.690 61.300 -0.133 0.000 1.282 214 I CB 0.633 38.586 38.000 -0.078 0.000 1.409 214 I HN 0.523 nan 8.210 nan 0.000 0.484 215 I N 3.897 124.386 120.570 -0.134 0.000 2.545 215 I HA 0.545 4.714 4.170 -0.002 0.000 0.292 215 I C -0.299 175.755 176.117 -0.104 0.000 1.040 215 I CA -0.918 60.317 61.300 -0.109 0.000 1.068 215 I CB 1.625 39.566 38.000 -0.099 0.000 1.251 215 I HN 0.456 nan 8.210 nan 0.000 0.424 216 R N 5.953 126.412 120.500 -0.069 0.000 2.215 216 R HA 0.630 4.969 4.340 -0.002 0.000 0.336 216 R C -0.959 175.311 176.300 -0.050 0.000 0.996 216 R CA -0.562 55.500 56.100 -0.063 0.000 0.847 216 R CB 0.611 30.887 30.300 -0.040 0.000 1.127 216 R HN 0.818 nan 8.270 nan 0.000 0.465 217 L N 3.004 124.183 121.223 -0.072 0.000 2.472 217 L HA 0.068 4.407 4.340 -0.002 0.000 0.260 217 L C 1.088 177.949 176.870 -0.015 0.000 1.209 217 L CA -0.473 54.344 54.840 -0.039 0.000 0.817 217 L CB 0.603 42.621 42.059 -0.068 0.000 1.106 217 L HN 0.649 nan 8.230 nan 0.000 0.479 218 D N -0.067 120.338 120.400 0.009 0.000 2.263 218 D HA -0.119 4.519 4.640 -0.002 0.000 0.208 218 D C 2.003 178.305 176.300 0.004 0.000 0.971 218 D CA 1.488 55.495 54.000 0.011 0.000 0.867 218 D CB 0.183 40.997 40.800 0.023 0.000 0.929 218 D HN 0.663 nan 8.370 nan 0.000 0.492 219 S N -0.747 114.954 115.700 0.001 0.000 2.481 219 S HA 0.122 4.591 4.470 -0.002 0.000 0.231 219 S C 1.820 176.412 174.600 -0.013 0.000 0.996 219 S CA 1.014 59.213 58.200 -0.003 0.000 0.942 219 S CB 0.350 63.549 63.200 -0.002 0.000 0.768 219 S HN 0.311 nan 8.310 nan 0.000 0.520 220 G N 0.639 109.426 108.800 -0.022 0.000 2.213 220 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.226 220 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.226 220 G C -0.151 174.724 174.900 -0.042 0.000 0.992 220 G CA 0.108 45.192 45.100 -0.026 0.000 0.632 220 G HN 0.686 nan 8.290 nan 0.000 0.511 221 E N 0.471 120.638 120.200 -0.056 0.000 2.373 221 E HA 0.465 4.814 4.350 -0.002 0.000 0.267 221 E C -0.186 176.349 176.600 -0.108 0.000 1.032 221 E CA -0.351 56.001 56.400 -0.080 0.000 0.889 221 E CB 0.965 30.607 29.700 -0.097 0.000 0.984 221 E HN 0.129 nan 8.360 nan 0.000 0.425 222 V N 5.243 125.095 119.914 -0.104 0.000 2.384 222 V HA 0.324 4.443 4.120 -0.002 0.000 0.287 222 V C -0.156 175.852 176.094 -0.144 0.000 1.020 222 V CA -0.541 61.691 62.300 -0.113 0.000 0.850 222 V CB 1.396 33.175 31.823 -0.075 0.000 0.987 222 V HN 0.639 nan 8.190 nan 0.000 0.436 223 K N 3.563 123.844 120.400 -0.198 0.000 2.350 223 K HA 0.672 4.991 4.320 -0.002 0.000 0.241 223 K C -0.984 175.533 176.600 -0.139 0.000 0.994 223 K CA -1.065 55.093 56.287 -0.215 0.000 0.839 223 K CB 2.629 34.864 32.500 -0.442 0.000 1.244 223 K HN 0.437 nan 8.250 nan 0.000 0.443 224 K N 1.587 121.942 120.400 -0.075 0.000 2.394 224 K HA 0.323 4.642 4.320 -0.002 0.000 0.260 224 K C -1.012 175.617 176.600 0.049 0.000 0.967 224 K CA -0.633 55.643 56.287 -0.018 0.000 0.855 224 K CB 1.787 34.300 32.500 0.022 0.000 1.101 224 K HN 0.231 nan 8.250 nan 0.000 0.433 225 V N 5.049 124.988 119.914 0.043 0.000 2.407 225 V HA 0.273 4.392 4.120 -0.002 0.000 0.278 225 V C 0.146 176.454 176.094 0.356 0.000 1.037 225 V CA -0.906 61.501 62.300 0.179 0.000 0.900 225 V CB 0.826 32.728 31.823 0.132 0.000 0.983 225 V HN 0.552 nan 8.190 nan 0.000 0.459 226 I N 4.376 125.186 120.570 0.400 0.000 2.532 226 I HA 0.269 4.438 4.170 -0.002 0.000 0.292 226 I C -0.023 176.399 176.117 0.508 0.000 1.014 226 I CA -0.218 61.366 61.300 0.474 0.000 1.340 226 I CB 0.401 38.605 38.000 0.340 0.000 1.422 226 I HN 0.645 nan 8.210 nan 0.000 0.528 227 Y N 3.879 124.355 120.300 0.294 0.000 2.314 227 Y HA 0.531 5.080 4.550 -0.002 0.000 0.334 227 Y C 1.055 176.952 175.900 -0.006 0.000 1.266 227 Y CA 1.049 59.143 58.100 -0.011 0.000 1.391 227 Y CB 0.821 39.157 38.460 -0.206 0.000 1.306 227 Y HN 0.755 nan 8.280 nan 0.000 0.558 228 G N 3.193 111.353 108.800 -1.067 0.000 2.083 228 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.199 228 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.199 228 G C -0.222 174.408 174.900 -0.451 0.000 2.367 228 G CA 0.046 44.646 45.100 -0.833 0.000 1.555 228 G HN 0.819 nan 8.290 nan 0.000 0.490 229 D N 1.161 121.433 120.400 -0.213 0.000 2.706 229 D HA 0.462 5.101 4.640 -0.002 0.000 0.236 229 D C 0.547 176.814 176.300 -0.054 0.000 1.231 229 D CA 0.292 54.223 54.000 -0.116 0.000 0.828 229 D CB 0.700 41.461 40.800 -0.066 0.000 1.015 229 D HN 1.174 nan 8.370 nan 0.000 0.484 230 V N -4.032 115.848 119.914 -0.058 0.000 2.962 230 V HA 0.879 4.998 4.120 -0.002 0.000 0.313 230 V C -0.641 175.466 176.094 0.022 0.000 1.099 230 V CA -0.732 61.594 62.300 0.043 0.000 0.971 230 V CB 1.841 33.791 31.823 0.212 0.000 1.028 230 V HN 0.099 nan 8.190 nan 0.000 0.430 231 S N 2.450 118.194 115.700 0.072 0.000 2.607 231 S HA 0.864 5.333 4.470 -0.002 0.000 0.273 231 S C -1.495 173.162 174.600 0.096 0.000 1.148 231 S CA -0.731 57.498 58.200 0.048 0.000 0.833 231 S CB 1.785 64.992 63.200 0.011 0.000 1.130 231 S HN 0.953 nan 8.310 nan 0.000 0.470 232 L N 1.953 123.201 121.223 0.043 0.000 2.354 232 L HA 0.707 5.046 4.340 -0.002 0.000 0.264 232 L C -0.423 176.356 176.870 -0.152 0.000 1.008 232 L CA -0.818 54.011 54.840 -0.018 0.000 0.819 232 L CB 2.280 44.323 42.059 -0.028 0.000 1.339 232 L HN 0.726 nan 8.230 nan 0.000 0.420 233 R N 1.474 121.881 120.500 -0.155 0.000 2.502 233 R HA 0.476 4.815 4.340 -0.002 0.000 0.300 233 R C -1.570 174.666 176.300 -0.106 0.000 0.984 233 R CA -0.557 55.465 56.100 -0.130 0.000 0.882 233 R CB 1.179 31.470 30.300 -0.015 0.000 1.180 233 R HN 0.255 nan 8.270 nan 0.000 0.444 234 F N 4.286 124.304 119.950 0.114 0.000 2.471 234 F HA 0.266 4.792 4.527 -0.002 0.000 0.353 234 F C 0.581 176.420 175.800 0.066 0.000 1.113 234 F CA -0.055 58.009 58.000 0.107 0.000 1.262 234 F CB 0.566 39.659 39.000 0.154 0.000 1.146 234 F HN 0.281 nan 8.300 nan 0.000 0.578 235 L N 0.000 121.377 121.223 0.256 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 235 L CA 0.000 54.923 54.840 0.139 0.000 0.813 235 L CB 0.000 42.123 42.059 0.106 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502