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 2j3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTATNKQVIL KDYVSGFPTE SDFDFTTTTV ELRVPEGTNS VLVKNLYLSC DATA SEQUENCE DPYMRIRMGK XXXXXXXXXQ AYTPGQPIQG YGVSRIIESG HPDYKKGDLL DATA SEQUENCE WGIVAWEEYS VITPMTHAHF KIQHTDVPLS YYTGLLGMPG MTAYAGFYEV DATA SEQUENCE CSPKEGETVY VSAASGAVGQ LVGQLAKMMG CYVVGSAGSK EKVDLLKTKF DATA SEQUENCE GFDDAFNYKE ESDLTAALKR CFPNGIDIYF ENVGGKMLDA VLVNMNMHGR DATA SEQUENCE IAVCGMISQY NLENQEGVHN LSNIIYKRNR IQGFVVSDFY DKYSKFLEFV DATA SEQUENCE LPHIREGKIT YVEDVADGLE KAPEALVGLF HGKNVGKQVV VVARE 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 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 2 T N 2.194 116.699 114.554 -0.081 0.000 3.296 2 T HA 0.580 4.930 4.350 -0.000 0.000 0.333 2 T C -0.543 174.117 174.700 -0.066 0.000 1.280 2 T CA -0.359 61.694 62.100 -0.079 0.000 1.558 2 T CB 0.699 69.539 68.868 -0.047 0.000 0.929 2 T HN 0.658 nan 8.240 nan 0.000 0.596 3 A N 2.165 124.918 122.820 -0.111 0.000 2.279 3 A HA 0.783 5.103 4.320 -0.000 0.000 0.303 3 A C 0.874 178.470 177.584 0.020 0.000 1.108 3 A CA -0.689 51.317 52.037 -0.052 0.000 0.830 3 A CB 0.235 19.176 19.000 -0.098 0.000 1.106 3 A HN 0.633 nan 8.150 nan 0.000 0.493 4 T N -0.143 114.468 114.554 0.095 0.000 2.913 4 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 4 T C -0.097 174.733 174.700 0.216 0.000 1.029 4 T CA -0.592 61.579 62.100 0.117 0.000 1.104 4 T CB 0.429 69.345 68.868 0.080 0.000 0.964 4 T HN 0.610 nan 8.240 nan 0.000 0.532 5 N N 2.125 120.931 118.700 0.175 0.000 2.569 5 N HA 0.162 4.902 4.740 -0.000 0.000 0.254 5 N C -0.728 174.842 175.510 0.100 0.000 1.004 5 N CA -0.732 52.429 53.050 0.185 0.000 0.904 5 N CB 0.858 39.480 38.487 0.225 0.000 1.165 5 N HN 0.666 nan 8.380 nan 0.000 0.513 6 K N 2.440 122.873 120.400 0.056 0.000 2.322 6 K HA 0.194 4.514 4.320 -0.000 0.000 0.283 6 K C -0.416 176.239 176.600 0.091 0.000 1.042 6 K CA -0.201 56.125 56.287 0.065 0.000 0.958 6 K CB 1.012 33.525 32.500 0.021 0.000 0.984 6 K HN 0.451 nan 8.250 nan 0.000 0.473 7 Q N 1.247 121.135 119.800 0.147 0.000 2.413 7 Q HA 0.454 4.793 4.340 -0.000 0.000 0.276 7 Q C -1.114 175.030 176.000 0.240 0.000 1.099 7 Q CA -1.270 54.634 55.803 0.169 0.000 0.814 7 Q CB 2.685 31.498 28.738 0.124 0.000 1.379 7 Q HN 0.344 nan 8.270 nan 0.000 0.436 8 V N 2.640 122.708 119.914 0.257 0.000 2.313 8 V HA 0.295 4.415 4.120 -0.000 0.000 0.278 8 V C -0.317 175.841 176.094 0.106 0.000 1.017 8 V CA -0.412 62.033 62.300 0.241 0.000 0.823 8 V CB 0.705 32.815 31.823 0.479 0.000 1.010 8 V HN 0.611 nan 8.190 nan 0.000 0.443 9 I N 4.338 124.907 120.570 -0.001 0.000 3.021 9 I HA 0.360 4.530 4.170 -0.000 0.000 0.303 9 I C -0.176 175.838 176.117 -0.170 0.000 1.044 9 I CA -0.151 61.097 61.300 -0.087 0.000 1.266 9 I CB 1.358 39.320 38.000 -0.063 0.000 1.447 9 I HN 0.489 nan 8.210 nan 0.000 0.593 10 L N 4.298 125.367 121.223 -0.257 0.000 2.333 10 L HA 0.388 4.728 4.340 -0.000 0.000 0.280 10 L C 0.729 177.451 176.870 -0.247 0.000 1.004 10 L CA -0.138 54.499 54.840 -0.338 0.000 0.820 10 L CB 0.957 42.758 42.059 -0.429 0.000 1.247 10 L HN 0.466 nan 8.230 nan 0.000 0.416 11 K N 2.095 122.373 120.400 -0.203 0.000 1.973 11 K HA -0.019 4.301 4.320 -0.000 0.000 0.210 11 K C -0.234 176.254 176.600 -0.187 0.000 1.045 11 K CA 1.376 57.572 56.287 -0.152 0.000 0.937 11 K CB 0.145 32.585 32.500 -0.100 0.000 0.721 11 K HN 0.874 nan 8.250 nan 0.000 0.438 12 D N -2.923 117.355 120.400 -0.203 0.000 2.602 12 D HA 0.208 4.848 4.640 -0.000 0.000 0.236 12 D C -1.211 174.971 176.300 -0.196 0.000 1.209 12 D CA -0.586 53.278 54.000 -0.227 0.000 0.831 12 D CB 0.873 41.614 40.800 -0.098 0.000 1.478 12 D HN -0.047 nan 8.370 nan 0.000 0.438 13 Y N 0.018 120.278 120.300 -0.066 0.000 2.652 13 Y HA 0.291 4.841 4.550 -0.000 0.000 0.344 13 Y C 0.405 176.261 175.900 -0.074 0.000 1.254 13 Y CA -0.327 57.730 58.100 -0.071 0.000 1.480 13 Y CB 0.513 38.940 38.460 -0.054 0.000 1.345 13 Y HN 0.005 nan 8.280 nan 0.000 0.617 14 V N 1.724 121.700 119.914 0.103 0.000 2.472 14 V HA 0.134 4.253 4.120 -0.000 0.000 0.290 14 V C 0.366 176.456 176.094 -0.006 0.000 1.037 14 V CA -0.128 62.185 62.300 0.020 0.000 0.908 14 V CB 1.513 33.317 31.823 -0.032 0.000 0.985 14 V HN 0.960 nan 8.190 nan 0.000 0.454 15 S N 1.911 117.611 115.700 0.001 0.000 2.506 15 S HA 0.363 4.833 4.470 -0.000 0.000 0.219 15 S C 0.815 175.407 174.600 -0.014 0.000 1.031 15 S CA 0.332 58.525 58.200 -0.011 0.000 0.911 15 S CB 0.649 63.855 63.200 0.011 0.000 0.812 15 S HN 0.967 nan 8.310 nan 0.000 0.497 16 G N 0.563 109.368 108.800 0.008 0.000 3.340 16 G HA2 0.594 4.554 3.960 -0.000 0.000 0.176 16 G HA3 0.594 4.554 3.960 -0.000 0.000 0.176 16 G C -1.197 173.696 174.900 -0.012 0.000 1.103 16 G CA -0.946 44.178 45.100 0.040 0.000 0.779 16 G HN 0.219 nan 8.290 nan 0.000 0.673 17 F N 3.052 122.989 119.950 -0.022 0.000 2.456 17 F HA 0.351 4.878 4.527 -0.000 0.000 0.358 17 F C -1.301 174.520 175.800 0.035 0.000 1.095 17 F CA -1.273 56.711 58.000 -0.026 0.000 1.216 17 F CB 1.186 40.236 39.000 0.082 0.000 1.125 17 F HN 0.016 nan 8.300 nan 0.000 0.549 18 P HA 0.066 nan 4.420 nan 0.000 0.276 18 P C -0.383 177.152 177.300 0.391 0.000 1.243 18 P CA -0.250 63.017 63.100 0.279 0.000 0.768 18 P CB 1.281 33.150 31.700 0.280 0.000 0.856 19 T N 0.975 115.727 114.554 0.330 0.000 2.929 19 T HA 0.150 4.500 4.350 -0.000 0.000 0.284 19 T C 1.257 176.152 174.700 0.325 0.000 1.014 19 T CA -0.481 61.779 62.100 0.268 0.000 1.051 19 T CB 0.640 69.615 68.868 0.178 0.000 1.028 19 T HN 0.335 nan 8.240 nan 0.000 0.485 20 E N 1.145 121.439 120.200 0.157 0.000 2.331 20 E HA -0.082 4.267 4.350 -0.000 0.000 0.199 20 E C 1.521 178.193 176.600 0.120 0.000 1.008 20 E CA 1.158 57.564 56.400 0.009 0.000 0.843 20 E CB 0.043 29.727 29.700 -0.027 0.000 0.761 20 E HN 0.676 nan 8.360 nan 0.000 0.507 21 S N -0.129 115.672 115.700 0.168 0.000 2.660 21 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 21 S C 0.672 175.353 174.600 0.136 0.000 0.948 21 S CA -0.148 58.129 58.200 0.128 0.000 0.948 21 S CB 0.364 63.616 63.200 0.087 0.000 0.779 21 S HN 0.064 nan 8.310 nan 0.000 0.487 22 D N 0.592 121.135 120.400 0.239 0.000 2.433 22 D HA 0.306 4.945 4.640 -0.000 0.000 0.211 22 D C -0.644 175.632 176.300 -0.040 0.000 1.114 22 D CA 0.131 54.171 54.000 0.066 0.000 0.837 22 D CB 0.450 41.240 40.800 -0.017 0.000 0.984 22 D HN 0.469 nan 8.370 nan 0.000 0.505 23 F N 0.386 120.264 119.950 -0.121 0.000 2.551 23 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 23 F C -0.097 175.504 175.800 -0.331 0.000 1.089 23 F CA -1.240 56.636 58.000 -0.208 0.000 0.915 23 F CB 2.310 41.195 39.000 -0.192 0.000 1.186 23 F HN -0.389 nan 8.300 nan 0.000 0.456 24 D N 0.813 121.077 120.400 -0.227 0.000 2.602 24 D HA 0.506 5.146 4.640 -0.000 0.000 0.236 24 D C -1.484 174.545 176.300 -0.451 0.000 1.209 24 D CA -0.461 53.277 54.000 -0.436 0.000 0.831 24 D CB 1.971 42.681 40.800 -0.150 0.000 1.478 24 D HN 0.211 nan 8.370 nan 0.000 0.438 25 F N 0.614 120.610 119.950 0.076 0.000 2.404 25 F HA 0.594 5.121 4.527 -0.000 0.000 0.339 25 F C 0.739 176.566 175.800 0.045 0.000 1.105 25 F CA -0.272 57.766 58.000 0.063 0.000 1.087 25 F CB 1.771 40.799 39.000 0.048 0.000 1.143 25 F HN -0.017 nan 8.300 nan 0.000 0.491 26 T N 0.109 114.784 114.554 0.202 0.000 2.883 26 T HA 0.638 4.987 4.350 -0.000 0.000 0.296 26 T C -0.828 173.945 174.700 0.122 0.000 1.117 26 T CA -0.943 61.233 62.100 0.127 0.000 1.006 26 T CB 2.033 70.945 68.868 0.073 0.000 1.191 26 T HN 0.457 nan 8.240 nan 0.000 0.508 27 T N 2.197 116.804 114.554 0.088 0.000 2.881 27 T HA 0.704 5.054 4.350 -0.000 0.000 0.290 27 T C -0.089 174.649 174.700 0.064 0.000 1.000 27 T CA -0.746 61.401 62.100 0.078 0.000 0.978 27 T CB 1.578 70.486 68.868 0.067 0.000 0.997 27 T HN 0.892 nan 8.240 nan 0.000 0.443 28 T N -0.101 114.494 114.554 0.069 0.000 2.938 28 T HA 0.761 5.111 4.350 -0.000 0.000 0.285 28 T C -0.429 174.309 174.700 0.062 0.000 1.028 28 T CA -0.830 61.305 62.100 0.059 0.000 1.005 28 T CB 1.504 70.407 68.868 0.058 0.000 1.157 28 T HN 0.392 nan 8.240 nan 0.000 0.550 29 T N 1.678 116.258 114.554 0.044 0.000 2.809 29 T HA 0.585 4.935 4.350 -0.000 0.000 0.284 29 T C -0.226 174.482 174.700 0.014 0.000 0.992 29 T CA -0.747 61.372 62.100 0.032 0.000 0.957 29 T CB 0.967 69.845 68.868 0.017 0.000 0.942 29 T HN 0.859 nan 8.240 nan 0.000 0.439 30 V N 1.114 121.028 119.914 -0.001 0.000 2.417 30 V HA 0.614 4.734 4.120 -0.000 0.000 0.291 30 V C -0.084 175.943 176.094 -0.111 0.000 1.024 30 V CA -1.062 61.211 62.300 -0.045 0.000 0.861 30 V CB 1.490 33.291 31.823 -0.037 0.000 0.985 30 V HN 0.817 nan 8.190 nan 0.000 0.436 31 E N 3.859 124.010 120.200 -0.081 0.000 2.180 31 E HA 0.370 4.720 4.350 -0.000 0.000 0.283 31 E C -0.284 176.253 176.600 -0.105 0.000 1.061 31 E CA -0.268 56.083 56.400 -0.082 0.000 0.861 31 E CB 0.944 30.616 29.700 -0.048 0.000 1.056 31 E HN 0.776 nan 8.360 nan 0.000 0.407 32 L N 5.415 126.555 121.223 -0.138 0.000 2.480 32 L HA 0.268 4.608 4.340 -0.000 0.000 0.243 32 L C 0.627 177.448 176.870 -0.082 0.000 1.315 32 L CA -0.002 54.751 54.840 -0.145 0.000 1.231 32 L CB -0.444 41.489 42.059 -0.210 0.000 1.444 32 L HN 0.327 nan 8.230 nan 0.000 0.409 33 R N 0.067 120.529 120.500 -0.063 0.000 2.549 33 R HA 0.476 4.816 4.340 -0.000 0.000 0.267 33 R C -0.400 175.884 176.300 -0.026 0.000 1.045 33 R CA -0.720 55.357 56.100 -0.038 0.000 1.115 33 R CB 2.036 32.316 30.300 -0.032 0.000 1.121 33 R HN 0.076 nan 8.270 nan 0.000 0.543 34 V N 4.190 124.095 119.914 -0.015 0.000 2.322 34 V HA 0.157 4.277 4.120 -0.000 0.000 0.258 34 V C -1.305 174.787 176.094 -0.003 0.000 1.074 34 V CA -1.027 61.270 62.300 -0.005 0.000 0.909 34 V CB -0.123 31.700 31.823 -0.001 0.000 1.090 34 V HN 0.772 nan 8.190 nan 0.000 0.486 35 P HA 0.236 nan 4.420 nan 0.000 0.343 35 P C 1.107 178.406 177.300 -0.002 0.000 1.358 35 P CA -0.273 62.824 63.100 -0.005 0.000 0.802 35 P CB 1.105 32.800 31.700 -0.008 0.000 1.886 36 E N -0.006 120.192 120.200 -0.002 0.000 2.037 36 E HA -0.121 4.229 4.350 -0.000 0.000 0.214 36 E C 0.577 177.179 176.600 0.003 0.000 1.041 36 E CA 1.986 58.387 56.400 0.001 0.000 0.872 36 E CB -0.861 28.840 29.700 0.002 0.000 0.785 36 E HN 0.712 nan 8.360 nan 0.000 0.476 37 G N -3.128 105.675 108.800 0.006 0.000 2.340 37 G HA2 0.307 4.267 3.960 -0.000 0.000 0.300 37 G HA3 0.307 4.267 3.960 -0.000 0.000 0.300 37 G C -0.391 174.516 174.900 0.011 0.000 1.488 37 G CA -0.160 44.944 45.100 0.008 0.000 0.878 37 G HN 0.317 nan 8.290 nan 0.000 0.618 38 T N -0.253 114.309 114.554 0.013 0.000 14.223 38 T HA -0.256 4.094 4.350 -0.000 0.000 0.419 38 T C 0.475 175.193 174.700 0.030 0.000 1.441 38 T CA 0.768 62.879 62.100 0.018 0.000 2.330 38 T CB -1.184 67.696 68.868 0.020 0.000 2.755 38 T HN 1.089 nan 8.240 nan 0.000 0.202 39 N N 2.093 120.830 118.700 0.060 0.000 2.920 39 N HA 0.406 5.146 4.740 -0.000 0.000 0.310 39 N C -0.675 174.954 175.510 0.198 0.000 1.384 39 N CA -0.029 53.100 53.050 0.132 0.000 1.083 39 N CB 0.638 39.227 38.487 0.170 0.000 1.389 39 N HN 0.387 nan 8.380 nan 0.000 0.521 40 S N 0.683 116.436 115.700 0.087 0.000 2.576 40 S HA 0.345 4.815 4.470 -0.000 0.000 0.276 40 S C 0.600 175.213 174.600 0.022 0.000 1.339 40 S CA -0.561 57.656 58.200 0.027 0.000 1.039 40 S CB 1.174 64.379 63.200 0.008 0.000 0.902 40 S HN 0.248 nan 8.310 nan 0.000 0.516 41 V N 1.389 121.265 119.914 -0.063 0.000 2.823 41 V HA 0.695 4.814 4.120 -0.000 0.000 0.312 41 V C -0.900 175.153 176.094 -0.069 0.000 1.072 41 V CA -1.130 61.126 62.300 -0.074 0.000 0.937 41 V CB 1.606 33.314 31.823 -0.190 0.000 1.013 41 V HN 0.584 nan 8.190 nan 0.000 0.430 42 L N 3.449 124.651 121.223 -0.036 0.000 2.309 42 L HA 0.815 5.155 4.340 -0.000 0.000 0.282 42 L C -0.244 176.619 176.870 -0.011 0.000 1.036 42 L CA -0.266 54.563 54.840 -0.018 0.000 0.806 42 L CB 1.451 43.501 42.059 -0.014 0.000 1.220 42 L HN 0.755 nan 8.230 nan 0.000 0.429 43 V N 4.923 124.847 119.914 0.018 0.000 3.001 43 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 43 V C -0.767 175.407 176.094 0.133 0.000 1.099 43 V CA -0.931 61.391 62.300 0.038 0.000 0.989 43 V CB 2.602 34.410 31.823 -0.026 0.000 1.040 43 V HN 0.828 nan 8.190 nan 0.000 0.434 44 K N 3.195 123.670 120.400 0.125 0.000 2.502 44 K HA 0.440 4.759 4.320 -0.000 0.000 0.254 44 K C -0.934 175.676 176.600 0.016 0.000 0.947 44 K CA -0.617 55.740 56.287 0.118 0.000 0.834 44 K CB 0.923 33.517 32.500 0.158 0.000 1.112 44 K HN 0.690 nan 8.250 nan 0.000 0.427 45 N N 5.814 124.489 118.700 -0.042 0.000 2.420 45 N HA 0.075 4.815 4.740 -0.000 0.000 0.262 45 N C 0.808 176.247 175.510 -0.118 0.000 1.144 45 N CA 0.090 53.114 53.050 -0.043 0.000 0.952 45 N CB 0.887 39.343 38.487 -0.051 0.000 1.081 45 N HN 0.565 nan 8.380 nan 0.000 0.480 46 L N 1.473 122.651 121.223 -0.075 0.000 2.200 46 L HA 0.190 4.530 4.340 -0.000 0.000 0.200 46 L C -0.169 176.447 176.870 -0.423 0.000 1.072 46 L CA 0.770 55.471 54.840 -0.232 0.000 0.787 46 L CB -0.104 41.867 42.059 -0.148 0.000 0.957 46 L HN 0.390 nan 8.230 nan 0.000 0.459 47 Y N -0.517 119.788 120.300 0.008 0.000 2.492 47 Y HA 0.630 5.180 4.550 -0.000 0.000 0.346 47 Y C -0.647 175.263 175.900 0.015 0.000 0.997 47 Y CA -0.967 57.141 58.100 0.013 0.000 1.025 47 Y CB 1.878 40.381 38.460 0.071 0.000 1.263 47 Y HN -0.244 nan 8.280 nan 0.000 0.454 48 L N 1.302 122.597 121.223 0.119 0.000 2.341 48 L HA 0.661 5.001 4.340 -0.000 0.000 0.267 48 L C -0.333 176.624 176.870 0.146 0.000 1.009 48 L CA -0.546 54.312 54.840 0.030 0.000 0.819 48 L CB 2.320 44.152 42.059 -0.379 0.000 1.323 48 L HN 0.611 nan 8.230 nan 0.000 0.425 49 S N 0.464 116.340 115.700 0.295 0.000 2.473 49 S HA 0.567 5.037 4.470 -0.000 0.000 0.307 49 S C -1.092 173.789 174.600 0.467 0.000 1.094 49 S CA -0.424 57.981 58.200 0.341 0.000 1.070 49 S CB 0.615 64.037 63.200 0.370 0.000 1.019 49 S HN 0.642 nan 8.310 nan 0.000 0.480 50 C N 4.740 124.250 119.300 0.351 0.000 2.250 50 C HA 0.534 4.993 4.460 -0.000 0.000 0.319 50 C C -0.426 174.674 174.990 0.184 0.000 1.124 50 C CA -1.256 57.967 59.018 0.341 0.000 1.527 50 C CB -0.839 27.077 27.740 0.294 0.000 2.001 50 C HN 0.745 nan 8.230 nan 0.000 0.435 51 D N 3.862 124.374 120.400 0.187 0.000 2.168 51 D HA 0.276 4.916 4.640 -0.000 0.000 0.246 51 D C -1.885 174.472 176.300 0.096 0.000 1.050 51 D CA -1.295 52.801 54.000 0.159 0.000 0.857 51 D CB 1.988 42.962 40.800 0.289 0.000 1.169 51 D HN 0.180 nan 8.370 nan 0.000 0.453 52 P HA -0.030 nan 4.420 nan 0.000 0.245 52 P C 1.100 178.600 177.300 0.334 0.000 1.212 52 P CA 0.427 63.695 63.100 0.280 0.000 0.774 52 P CB -0.171 31.697 31.700 0.280 0.000 0.999 53 Y N -1.813 118.546 120.300 0.098 0.000 2.403 53 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 53 Y C 1.827 177.659 175.900 -0.113 0.000 1.143 53 Y CA 0.773 58.810 58.100 -0.105 0.000 1.257 53 Y CB -1.416 37.015 38.460 -0.049 0.000 0.984 53 Y HN -0.179 nan 8.280 nan 0.000 0.550 54 M N -0.028 119.402 119.600 -0.283 0.000 2.446 54 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 54 M C 2.198 178.430 176.300 -0.113 0.000 1.066 54 M CA 1.135 56.261 55.300 -0.289 0.000 1.087 54 M CB -0.196 32.264 32.600 -0.233 0.000 1.406 54 M HN 0.163 nan 8.290 nan 0.000 0.459 55 R N 0.684 121.138 120.500 -0.075 0.000 2.115 55 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 55 R C 1.802 177.965 176.300 -0.229 0.000 1.100 55 R CA 1.090 57.078 56.100 -0.188 0.000 0.980 55 R CB -0.276 29.807 30.300 -0.361 0.000 0.875 55 R HN 0.338 nan 8.270 nan 0.000 0.445 56 I N 0.361 120.763 120.570 -0.280 0.000 2.439 56 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 56 I C 2.028 177.996 176.117 -0.248 0.000 1.139 56 I CA 1.069 62.205 61.300 -0.273 0.000 1.438 56 I CB -0.660 37.137 38.000 -0.338 0.000 1.085 56 I HN 0.095 nan 8.210 nan 0.000 0.427 57 R N -0.104 120.212 120.500 -0.307 0.000 2.236 57 R HA 0.062 4.402 4.340 -0.000 0.000 0.208 57 R C 1.754 177.796 176.300 -0.430 0.000 1.036 57 R CA 0.503 56.296 56.100 -0.512 0.000 1.001 57 R CB -0.048 29.686 30.300 -0.945 0.000 0.896 57 R HN 0.298 nan 8.270 nan 0.000 0.464 58 M N 0.349 119.852 119.600 -0.161 0.000 2.633 58 M HA 0.083 4.563 4.480 -0.000 0.000 0.226 58 M C 0.730 177.059 176.300 0.049 0.000 1.137 58 M CA -0.055 55.289 55.300 0.073 0.000 1.020 58 M CB 0.816 33.418 32.600 0.003 0.000 1.675 58 M HN 0.036 nan 8.290 nan 0.000 0.500 59 G N 0.327 109.048 108.800 -0.132 0.000 2.437 59 G HA2 0.291 4.251 3.960 -0.000 0.000 0.319 59 G HA3 0.291 4.251 3.960 -0.000 0.000 0.319 59 G C -0.474 174.045 174.900 -0.635 0.000 1.158 59 G CA -0.600 44.322 45.100 -0.297 0.000 0.899 59 G HN 0.087 nan 8.290 nan 0.000 0.502 71 A N 1.084 123.823 122.820 -0.136 0.000 1.513 71 A HA -0.216 4.103 4.320 -0.000 0.000 0.299 71 A C -0.839 176.723 177.584 -0.036 0.000 0.928 71 A CA 0.799 52.760 52.037 -0.126 0.000 0.924 71 A CB -1.763 17.202 19.000 -0.058 0.000 1.511 71 A HN 0.321 nan 8.150 nan 0.000 0.218 72 Y N 1.001 121.350 120.300 0.081 0.000 2.411 72 Y HA 0.359 4.909 4.550 -0.000 0.000 0.333 72 Y C 1.704 177.641 175.900 0.061 0.000 1.186 72 Y CA 0.556 58.681 58.100 0.041 0.000 1.381 72 Y CB 0.975 39.410 38.460 -0.042 0.000 1.273 72 Y HN 0.838 nan 8.280 nan 0.000 0.546 73 T N 2.386 117.050 114.554 0.183 0.000 2.762 73 T HA 0.280 4.629 4.350 -0.000 0.000 0.303 73 T C -2.746 171.908 174.700 -0.077 0.000 0.977 73 T CA -2.221 59.907 62.100 0.045 0.000 0.961 73 T CB 0.683 69.582 68.868 0.052 0.000 0.944 73 T HN 0.299 nan 8.240 nan 0.000 0.481 74 P HA 0.493 nan 4.420 nan 0.000 0.292 74 P C 0.778 177.957 177.300 -0.202 0.000 1.326 74 P CA -0.074 62.848 63.100 -0.297 0.000 0.787 74 P CB 0.907 32.267 31.700 -0.566 0.000 0.903 75 G N 2.248 110.952 108.800 -0.161 0.000 2.672 75 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.197 75 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.197 75 G C -0.020 174.832 174.900 -0.080 0.000 0.995 75 G CA -0.413 44.622 45.100 -0.107 0.000 0.754 75 G HN 0.486 nan 8.290 nan 0.000 0.505 76 Q N 0.664 120.411 119.800 -0.088 0.000 2.193 76 Q HA 0.546 4.885 4.340 -0.000 0.000 0.246 76 Q C -2.494 173.445 176.000 -0.102 0.000 0.959 76 Q CA -1.956 53.808 55.803 -0.064 0.000 0.904 76 Q CB 0.836 29.551 28.738 -0.039 0.000 1.238 76 Q HN 0.127 nan 8.270 nan 0.000 0.469 77 P HA 0.024 nan 4.420 nan 0.000 0.267 77 P C -0.236 176.896 177.300 -0.280 0.000 1.201 77 P CA 0.277 63.319 63.100 -0.096 0.000 0.775 77 P CB 0.421 32.136 31.700 0.025 0.000 0.854 78 I N 2.725 123.040 120.570 -0.424 0.000 2.496 78 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 78 I C 0.829 176.653 176.117 -0.488 0.000 1.080 78 I CA -0.010 60.749 61.300 -0.902 0.000 1.404 78 I CB 0.400 37.807 38.000 -0.989 0.000 1.403 78 I HN 0.200 nan 8.210 nan 0.000 0.539 79 Q N 5.153 124.791 119.800 -0.270 0.000 2.230 79 Q HA 0.701 5.041 4.340 -0.000 0.000 0.253 79 Q C -0.022 176.048 176.000 0.116 0.000 0.919 79 Q CA -0.501 55.359 55.803 0.095 0.000 0.908 79 Q CB 2.341 31.224 28.738 0.240 0.000 1.245 79 Q HN 0.879 nan 8.270 nan 0.000 0.437 80 G N 0.454 109.407 108.800 0.255 0.000 2.550 80 G HA2 0.402 4.362 3.960 -0.000 0.000 0.293 80 G HA3 0.402 4.362 3.960 -0.000 0.000 0.293 80 G C -1.793 173.342 174.900 0.392 0.000 1.402 80 G CA -0.676 44.654 45.100 0.383 0.000 0.784 80 G HN 0.343 nan 8.290 nan 0.000 0.482 81 Y N -0.191 120.397 120.300 0.480 0.000 2.326 81 Y HA 0.537 5.087 4.550 -0.000 0.000 0.333 81 Y C 1.125 177.257 175.900 0.387 0.000 1.240 81 Y CA 1.347 59.708 58.100 0.435 0.000 1.365 81 Y CB 1.739 40.461 38.460 0.437 0.000 1.289 81 Y HN 0.950 nan 8.280 nan 0.000 0.548 82 G N -0.021 109.084 108.800 0.508 0.000 2.355 82 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 82 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 82 G C -2.286 172.851 174.900 0.395 0.000 1.507 82 G CA -0.992 44.343 45.100 0.392 0.000 0.823 82 G HN 0.450 nan 8.290 nan 0.000 0.569 83 V N 0.901 121.030 119.914 0.360 0.000 2.465 83 V HA 0.728 4.848 4.120 -0.000 0.000 0.279 83 V C 0.240 176.495 176.094 0.267 0.000 1.045 83 V CA -0.245 62.263 62.300 0.347 0.000 0.938 83 V CB 1.082 33.132 31.823 0.379 0.000 0.986 83 V HN 0.815 nan 8.190 nan 0.000 0.467 84 S N 3.712 119.537 115.700 0.210 0.000 2.546 84 S HA 0.617 5.087 4.470 -0.000 0.000 0.274 84 S C -0.624 174.033 174.600 0.096 0.000 1.121 84 S CA -0.855 57.421 58.200 0.128 0.000 0.887 84 S CB 2.121 65.379 63.200 0.097 0.000 1.094 84 S HN 0.783 nan 8.310 nan 0.000 0.474 85 R N 1.451 121.996 120.500 0.075 0.000 2.368 85 R HA 0.587 4.927 4.340 -0.000 0.000 0.302 85 R C -1.168 175.160 176.300 0.047 0.000 1.002 85 R CA -0.535 55.604 56.100 0.066 0.000 0.929 85 R CB 0.358 30.699 30.300 0.068 0.000 1.073 85 R HN 0.548 nan 8.270 nan 0.000 0.464 86 I N 5.711 126.305 120.570 0.039 0.000 2.441 86 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 86 I C 0.856 176.999 176.117 0.042 0.000 1.049 86 I CA 0.108 61.422 61.300 0.024 0.000 1.381 86 I CB 1.100 39.121 38.000 0.034 0.000 1.409 86 I HN 0.704 nan 8.210 nan 0.000 0.523 87 I N 3.538 124.128 120.570 0.034 0.000 2.834 87 I HA 0.188 4.357 4.170 -0.000 0.000 0.239 87 I C 0.440 176.566 176.117 0.015 0.000 1.073 87 I CA 1.008 62.324 61.300 0.027 0.000 1.459 87 I CB -0.326 37.688 38.000 0.025 0.000 1.288 87 I HN 0.437 nan 8.210 nan 0.000 0.455 88 E N 0.445 120.649 120.200 0.007 0.000 2.290 88 E HA 0.347 4.697 4.350 -0.000 0.000 0.274 88 E C -1.203 175.408 176.600 0.018 0.000 0.889 88 E CA -0.216 56.191 56.400 0.011 0.000 0.760 88 E CB 2.739 32.437 29.700 -0.002 0.000 1.206 88 E HN -0.082 nan 8.360 nan 0.000 0.419 89 S N 0.343 116.067 115.700 0.041 0.000 2.549 89 S HA 0.735 5.205 4.470 -0.000 0.000 0.297 89 S C 0.446 175.083 174.600 0.062 0.000 1.115 89 S CA -0.055 58.185 58.200 0.067 0.000 1.059 89 S CB 1.010 64.282 63.200 0.121 0.000 1.046 89 S HN 0.577 nan 8.310 nan 0.000 0.506 90 G N 1.519 110.367 108.800 0.080 0.000 4.008 90 G HA2 0.187 4.147 3.960 -0.000 0.000 0.278 90 G HA3 0.187 4.147 3.960 -0.000 0.000 0.278 90 G C -0.428 174.528 174.900 0.093 0.000 1.021 90 G CA -0.209 44.930 45.100 0.064 0.000 0.833 90 G HN 0.713 nan 8.290 nan 0.000 0.454 91 H N 0.794 119.899 119.070 0.059 0.000 2.458 91 H HA 0.462 5.018 4.556 -0.000 0.000 0.330 91 H C -1.620 173.747 175.328 0.064 0.000 1.111 91 H CA -1.493 54.605 56.048 0.083 0.000 1.245 91 H CB 2.651 32.529 29.762 0.192 0.000 1.456 91 H HN -0.113 nan 8.280 nan 0.000 0.488 92 P HA -0.085 nan 4.420 nan 0.000 0.226 92 P C 0.345 177.618 177.300 -0.045 0.000 1.153 92 P CA 0.926 63.977 63.100 -0.083 0.000 0.777 92 P CB 0.508 32.125 31.700 -0.139 0.000 0.794 93 D N -1.744 118.647 120.400 -0.015 0.000 2.197 93 D HA -0.022 4.618 4.640 -0.000 0.000 0.212 93 D C 0.479 176.624 176.300 -0.259 0.000 0.963 93 D CA 0.933 54.825 54.000 -0.181 0.000 0.864 93 D CB -0.430 40.158 40.800 -0.353 0.000 1.009 93 D HN 0.201 nan 8.370 nan 0.000 0.479 94 Y N 1.548 121.905 120.300 0.095 0.000 2.301 94 Y HA 0.229 4.779 4.550 -0.000 0.000 0.325 94 Y C 1.194 177.117 175.900 0.040 0.000 1.203 94 Y CA -0.455 57.674 58.100 0.048 0.000 1.255 94 Y CB 0.883 39.356 38.460 0.022 0.000 1.232 94 Y HN -0.204 nan 8.280 nan 0.000 0.501 95 K N 1.070 121.573 120.400 0.172 0.000 2.378 95 K HA 0.472 4.792 4.320 -0.000 0.000 0.244 95 K C -1.197 175.466 176.600 0.104 0.000 1.039 95 K CA -1.348 55.002 56.287 0.105 0.000 0.863 95 K CB 1.724 34.260 32.500 0.060 0.000 1.326 95 K HN 0.547 nan 8.250 nan 0.000 0.460 96 K N -0.138 120.303 120.400 0.068 0.000 2.451 96 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 96 K C 0.568 177.203 176.600 0.057 0.000 1.020 96 K CA 1.547 57.867 56.287 0.056 0.000 1.008 96 K CB -0.290 32.232 32.500 0.037 0.000 0.917 96 K HN 0.877 nan 8.250 nan 0.000 0.478 97 G N 3.114 111.950 108.800 0.060 0.000 2.194 97 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 97 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 97 G C -0.412 174.530 174.900 0.069 0.000 0.987 97 G CA 0.316 45.451 45.100 0.058 0.000 0.635 97 G HN 0.849 nan 8.290 nan 0.000 0.520 98 D N 0.158 120.614 120.400 0.093 0.000 2.388 98 D HA 0.625 5.264 4.640 -0.000 0.000 0.254 98 D C 0.118 176.496 176.300 0.130 0.000 1.111 98 D CA -0.954 53.114 54.000 0.112 0.000 0.993 98 D CB 0.834 41.715 40.800 0.135 0.000 1.118 98 D HN 0.028 nan 8.370 nan 0.000 0.502 99 L N 0.714 122.015 121.223 0.130 0.000 2.296 99 L HA 0.461 4.801 4.340 -0.000 0.000 0.286 99 L C -0.464 176.501 176.870 0.158 0.000 1.023 99 L CA -0.711 54.200 54.840 0.118 0.000 0.812 99 L CB 0.653 42.755 42.059 0.071 0.000 1.223 99 L HN 0.606 nan 8.230 nan 0.000 0.421 100 L N 4.690 125.992 121.223 0.133 0.000 2.330 100 L HA 0.710 5.050 4.340 -0.000 0.000 0.271 100 L C -1.236 175.801 176.870 0.278 0.000 1.013 100 L CA -0.484 54.444 54.840 0.147 0.000 0.816 100 L CB 1.851 43.861 42.059 -0.082 0.000 1.287 100 L HN 0.747 nan 8.230 nan 0.000 0.435 101 W N 4.907 126.327 121.300 0.200 0.000 2.883 101 W HA 0.791 5.451 4.660 -0.000 0.000 0.335 101 W C -0.740 175.961 176.519 0.302 0.000 1.083 101 W CA -0.301 57.196 57.345 0.254 0.000 1.233 101 W CB 1.118 30.740 29.460 0.270 0.000 1.412 101 W HN 0.891 nan 8.180 nan 0.000 0.490 102 G N 1.935 111.040 108.800 0.508 0.000 2.351 102 G HA2 0.196 4.156 3.960 -0.000 0.000 0.279 102 G HA3 0.196 4.156 3.960 -0.000 0.000 0.279 102 G C -1.866 172.962 174.900 -0.119 0.000 1.297 102 G CA -1.209 43.931 45.100 0.068 0.000 0.886 102 G HN 0.606 nan 8.290 nan 0.000 0.493 103 I N 2.057 122.310 120.570 -0.528 0.000 2.329 103 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 103 I C 1.013 177.228 176.117 0.162 0.000 1.109 103 I CA -0.466 60.685 61.300 -0.249 0.000 1.297 103 I CB 0.372 38.194 38.000 -0.297 0.000 1.433 103 I HN 0.521 nan 8.210 nan 0.000 0.509 104 V N 3.456 123.473 119.914 0.171 0.000 3.096 104 V HA 0.894 5.014 4.120 -0.000 0.000 0.319 104 V C 0.362 176.593 176.094 0.228 0.000 1.082 104 V CA -0.758 61.662 62.300 0.200 0.000 1.022 104 V CB 1.578 33.517 31.823 0.194 0.000 1.103 104 V HN 0.650 nan 8.190 nan 0.000 0.455 105 A N 0.585 123.530 122.820 0.208 0.000 2.282 105 A HA 0.670 4.990 4.320 -0.000 0.000 0.319 105 A C -0.938 176.849 177.584 0.339 0.000 1.121 105 A CA -0.590 51.593 52.037 0.243 0.000 0.836 105 A CB 0.669 19.761 19.000 0.153 0.000 1.146 105 A HN 0.887 nan 8.150 nan 0.000 0.494 106 W N 2.011 123.332 121.300 0.036 0.000 1.864 106 W HA 0.396 5.055 4.660 -0.000 0.000 0.425 106 W C 0.467 177.013 176.519 0.045 0.000 0.791 106 W CA -0.225 57.149 57.345 0.048 0.000 1.650 106 W CB -0.273 29.217 29.460 0.051 0.000 1.791 106 W HN 0.766 nan 8.180 nan 0.000 0.266 107 E N -1.135 119.144 120.200 0.132 0.000 2.460 107 E HA 0.332 4.682 4.350 -0.000 0.000 0.277 107 E C 0.100 176.671 176.600 -0.048 0.000 1.010 107 E CA -0.780 55.655 56.400 0.059 0.000 0.838 107 E CB 1.491 31.245 29.700 0.090 0.000 1.448 107 E HN 0.076 nan 8.360 nan 0.000 0.462 108 E N -0.434 119.690 120.200 -0.126 0.000 2.112 108 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 108 E C -0.414 175.904 176.600 -0.470 0.000 0.979 108 E CA 1.007 57.185 56.400 -0.370 0.000 0.814 108 E CB 0.172 29.509 29.700 -0.605 0.000 0.762 108 E HN 0.324 nan 8.360 nan 0.000 0.460 109 Y N -0.623 119.681 120.300 0.007 0.000 2.354 109 Y HA 0.339 4.888 4.550 -0.000 0.000 0.330 109 Y C -0.301 175.608 175.900 0.015 0.000 1.011 109 Y CA -0.754 57.349 58.100 0.005 0.000 1.099 109 Y CB 2.204 40.665 38.460 0.001 0.000 1.179 109 Y HN -0.248 nan 8.280 nan 0.000 0.442 110 S N 1.671 117.459 115.700 0.147 0.000 2.568 110 S HA 0.706 5.176 4.470 -0.000 0.000 0.293 110 S C -1.027 173.601 174.600 0.047 0.000 1.089 110 S CA -0.730 57.526 58.200 0.092 0.000 0.945 110 S CB 1.324 64.573 63.200 0.081 0.000 1.077 110 S HN 0.417 nan 8.310 nan 0.000 0.485 111 V N 3.448 123.379 119.914 0.028 0.000 2.204 111 V HA 0.468 4.588 4.120 -0.000 0.000 0.264 111 V C -0.355 175.723 176.094 -0.027 0.000 1.106 111 V CA -0.748 61.549 62.300 -0.006 0.000 0.947 111 V CB -0.837 30.987 31.823 0.002 0.000 1.164 111 V HN 0.655 nan 8.190 nan 0.000 0.461 112 I N -0.052 120.473 120.570 -0.074 0.000 2.428 112 I HA 0.679 4.848 4.170 -0.000 0.000 0.296 112 I C 0.458 176.450 176.117 -0.208 0.000 0.985 112 I CA -0.268 60.952 61.300 -0.133 0.000 1.260 112 I CB 1.584 39.466 38.000 -0.197 0.000 1.389 112 I HN 0.286 nan 8.210 nan 0.000 0.484 113 T N 5.675 120.130 114.554 -0.164 0.000 2.738 113 T HA 0.498 4.848 4.350 -0.000 0.000 0.298 113 T C -2.435 172.123 174.700 -0.236 0.000 0.962 113 T CA -1.749 60.268 62.100 -0.137 0.000 0.972 113 T CB 0.213 69.063 68.868 -0.030 0.000 0.928 113 T HN 0.487 nan 8.240 nan 0.000 0.474 114 P HA 0.207 nan 4.420 nan 0.000 0.271 114 P C -0.496 176.752 177.300 -0.086 0.000 1.233 114 P CA -0.150 62.735 63.100 -0.359 0.000 0.764 114 P CB 0.328 31.687 31.700 -0.569 0.000 0.825 115 M N 2.470 122.083 119.600 0.023 0.000 2.149 115 M HA 0.149 4.629 4.480 -0.000 0.000 0.342 115 M C 1.618 177.875 176.300 -0.072 0.000 1.068 115 M CA -0.312 54.999 55.300 0.018 0.000 0.991 115 M CB 1.119 33.748 32.600 0.048 0.000 1.596 115 M HN 0.341 nan 8.290 nan 0.000 0.439 116 T N -1.321 113.150 114.554 -0.139 0.000 2.760 116 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 116 T C 1.052 175.424 174.700 -0.547 0.000 1.047 116 T CA 1.707 63.625 62.100 -0.303 0.000 1.139 116 T CB -0.269 68.409 68.868 -0.317 0.000 0.855 116 T HN 0.634 nan 8.240 nan 0.000 0.471 117 H N -0.188 118.625 119.070 -0.429 0.000 2.528 117 H HA 0.753 5.309 4.556 -0.000 0.000 0.282 117 H C 1.629 176.812 175.328 -0.242 0.000 1.097 117 H CA -0.459 55.318 56.048 -0.450 0.000 1.121 117 H CB 0.218 29.996 29.762 0.026 0.000 1.590 117 H HN 0.545 nan 8.280 nan 0.000 0.553 118 A N -0.630 122.036 122.820 -0.257 0.000 1.969 118 A HA 0.137 4.457 4.320 -0.000 0.000 0.205 118 A C -0.054 177.164 177.584 -0.609 0.000 1.364 118 A CA 0.254 52.139 52.037 -0.254 0.000 0.756 118 A CB 0.123 18.994 19.000 -0.215 0.000 0.988 118 A HN 0.326 nan 8.150 nan 0.000 0.490 119 H N -1.547 117.242 119.070 -0.467 0.000 2.466 119 H HA 0.629 5.184 4.556 -0.000 0.000 0.338 119 H C -1.577 173.326 175.328 -0.708 0.000 1.091 119 H CA -0.398 55.375 56.048 -0.458 0.000 1.207 119 H CB 0.978 30.566 29.762 -0.291 0.000 1.466 119 H HN 0.286 nan 8.280 nan 0.000 0.493 120 F N 0.980 120.670 119.950 -0.433 0.000 2.529 120 F HA 0.339 4.866 4.527 -0.000 0.000 0.320 120 F C 0.233 175.972 175.800 -0.103 0.000 1.118 120 F CA -1.074 56.679 58.000 -0.412 0.000 0.915 120 F CB 1.660 40.037 39.000 -1.038 0.000 1.161 120 F HN 0.309 nan 8.300 nan 0.000 0.445 121 K N 3.644 124.218 120.400 0.289 0.000 2.258 121 K HA 0.545 4.865 4.320 -0.000 0.000 0.284 121 K C -0.762 175.993 176.600 0.259 0.000 1.051 121 K CA -0.303 56.165 56.287 0.303 0.000 0.923 121 K CB 0.605 33.227 32.500 0.203 0.000 1.046 121 K HN 0.636 nan 8.250 nan 0.000 0.474 122 I N 4.644 125.307 120.570 0.156 0.000 2.371 122 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 122 I C 0.817 176.958 176.117 0.040 0.000 1.028 122 I CA -0.109 61.179 61.300 -0.021 0.000 1.345 122 I CB 1.595 39.400 38.000 -0.325 0.000 1.407 122 I HN 0.727 nan 8.210 nan 0.000 0.501 123 Q N 2.964 122.817 119.800 0.089 0.000 2.481 123 Q HA 0.185 4.525 4.340 -0.000 0.000 0.219 123 Q C 0.050 176.043 176.000 -0.012 0.000 0.920 123 Q CA 0.645 56.478 55.803 0.050 0.000 0.915 123 Q CB 0.572 29.364 28.738 0.089 0.000 1.057 123 Q HN 0.510 nan 8.270 nan 0.000 0.581 124 H N 0.582 119.705 119.070 0.088 0.000 2.820 124 H HA 0.185 4.741 4.556 -0.000 0.000 0.278 124 H C -0.130 175.281 175.328 0.139 0.000 1.142 124 H CA 0.260 56.373 56.048 0.109 0.000 1.346 124 H CB 1.002 30.841 29.762 0.129 0.000 1.438 124 H HN 0.175 nan 8.280 nan 0.000 0.473 125 T N 0.434 115.070 114.554 0.136 0.000 3.122 125 T HA -0.086 4.264 4.350 -0.000 0.000 0.250 125 T C 1.123 175.874 174.700 0.084 0.000 1.067 125 T CA -0.191 61.970 62.100 0.101 0.000 0.966 125 T CB -0.005 68.892 68.868 0.049 0.000 1.002 125 T HN 0.592 nan 8.240 nan 0.000 0.542 126 D N 1.717 122.174 120.400 0.095 0.000 2.370 126 D HA 0.099 4.739 4.640 -0.000 0.000 0.230 126 D C 0.183 176.492 176.300 0.015 0.000 1.143 126 D CA -0.239 53.791 54.000 0.050 0.000 0.834 126 D CB -0.378 40.457 40.800 0.058 0.000 0.944 126 D HN 0.304 nan 8.370 nan 0.000 0.504 127 V N -3.015 116.907 119.914 0.015 0.000 2.760 127 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 127 V C -2.156 173.839 176.094 -0.165 0.000 1.077 127 V CA -1.928 60.317 62.300 -0.091 0.000 0.910 127 V CB 1.705 33.510 31.823 -0.031 0.000 1.008 127 V HN -0.342 nan 8.190 nan 0.000 0.424 128 P HA -0.103 nan 4.420 nan 0.000 0.258 128 P C 1.268 178.416 177.300 -0.253 0.000 1.249 128 P CA 0.657 63.505 63.100 -0.420 0.000 0.751 128 P CB -0.235 31.010 31.700 -0.759 0.000 0.994 129 L N -1.398 119.783 121.223 -0.071 0.000 5.321 129 L HA -0.371 3.969 4.340 -0.000 0.000 0.455 129 L C 1.954 178.639 176.870 -0.309 0.000 1.009 129 L CA 2.276 57.109 54.840 -0.012 0.000 0.944 129 L CB -2.285 39.786 42.059 0.019 0.000 1.536 129 L HN 0.255 nan 8.230 nan 0.000 0.777 130 S N -2.910 112.464 115.700 -0.544 0.000 2.496 130 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 130 S C 1.736 176.341 174.600 0.008 0.000 0.996 130 S CA 0.759 58.662 58.200 -0.495 0.000 0.927 130 S CB -0.550 62.436 63.200 -0.357 0.000 0.774 130 S HN 0.624 nan 8.310 nan 0.000 0.524 131 Y N 0.073 120.266 120.300 -0.179 0.000 2.421 131 Y HA 0.012 4.561 4.550 -0.000 0.000 0.292 131 Y C 1.222 176.902 175.900 -0.368 0.000 1.136 131 Y CA 0.554 58.496 58.100 -0.264 0.000 1.255 131 Y CB -0.155 38.118 38.460 -0.312 0.000 0.991 131 Y HN 0.313 nan 8.280 nan 0.000 0.552 132 Y N -0.421 119.827 120.300 -0.086 0.000 2.470 132 Y HA -0.054 4.496 4.550 -0.000 0.000 0.302 132 Y C 1.992 177.725 175.900 -0.279 0.000 1.194 132 Y CA 0.630 58.590 58.100 -0.234 0.000 1.271 132 Y CB 0.015 38.424 38.460 -0.086 0.000 1.092 132 Y HN 0.112 nan 8.280 nan 0.000 0.513 133 T N -5.401 109.131 114.554 -0.036 0.000 2.990 133 T HA 0.339 4.689 4.350 -0.000 0.000 0.249 133 T C 1.454 176.128 174.700 -0.044 0.000 1.039 133 T CA 0.603 62.717 62.100 0.023 0.000 1.036 133 T CB 0.269 69.216 68.868 0.132 0.000 0.994 133 T HN 0.246 nan 8.240 nan 0.000 0.489 134 G N 0.930 109.671 108.800 -0.098 0.000 2.543 134 G HA2 0.387 4.346 3.960 -0.000 0.000 0.202 134 G HA3 0.387 4.346 3.960 -0.000 0.000 0.202 134 G C 0.891 175.583 174.900 -0.347 0.000 1.897 134 G CA -0.011 45.049 45.100 -0.066 0.000 0.726 134 G HN 0.261 nan 8.290 nan 0.000 0.804 135 L N 0.054 120.733 121.223 -0.906 0.000 2.081 135 L HA 0.118 4.458 4.340 -0.000 0.000 0.212 135 L C 1.970 178.625 176.870 -0.359 0.000 1.080 135 L CA 1.217 55.488 54.840 -0.949 0.000 0.754 135 L CB -0.057 41.122 42.059 -1.468 0.000 0.893 135 L HN 0.186 nan 8.230 nan 0.000 0.433 136 L N -1.364 119.583 121.223 -0.461 0.000 2.910 136 L HA 0.275 4.615 4.340 -0.000 0.000 0.252 136 L C 0.889 177.541 176.870 -0.364 0.000 1.195 136 L CA -0.245 54.353 54.840 -0.404 0.000 1.003 136 L CB 0.482 41.920 42.059 -1.034 0.000 1.328 136 L HN 0.151 nan 8.230 nan 0.000 0.540 137 G N -0.734 107.752 108.800 -0.524 0.000 3.039 137 G HA2 0.143 4.102 3.960 -0.000 0.000 0.159 137 G HA3 0.143 4.102 3.960 -0.000 0.000 0.159 137 G C 0.588 175.031 174.900 -0.762 0.000 1.284 137 G CA -0.353 44.084 45.100 -1.106 0.000 0.996 137 G HN -0.125 nan 8.290 nan 0.000 0.592 138 M N 0.270 119.483 119.600 -0.644 0.000 2.288 138 M HA 0.110 4.590 4.480 -0.000 0.000 0.266 138 M C -0.772 175.426 176.300 -0.170 0.000 1.072 138 M CA 0.896 56.037 55.300 -0.264 0.000 1.132 138 M CB -1.332 30.944 32.600 -0.540 0.000 1.386 138 M HN 0.095 nan 8.290 nan 0.000 0.432 139 P HA -0.017 nan 4.420 nan 0.000 0.222 139 P C 1.283 178.531 177.300 -0.087 0.000 1.147 139 P CA 1.593 64.656 63.100 -0.062 0.000 0.790 139 P CB -0.334 31.367 31.700 0.002 0.000 0.780 140 G N -1.106 107.602 108.800 -0.153 0.000 2.453 140 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.215 140 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.215 140 G C 1.404 175.975 174.900 -0.549 0.000 1.147 140 G CA 0.421 45.416 45.100 -0.176 0.000 0.802 140 G HN 0.149 nan 8.290 nan 0.000 0.535 141 M N 1.310 120.585 119.600 -0.542 0.000 2.349 141 M HA 0.107 4.587 4.480 -0.000 0.000 0.266 141 M C 2.413 178.566 176.300 -0.245 0.000 1.076 141 M CA 1.222 56.177 55.300 -0.574 0.000 1.126 141 M CB -0.640 31.912 32.600 -0.080 0.000 1.392 141 M HN 0.107 nan 8.290 nan 0.000 0.440 142 T N 0.196 114.695 114.554 -0.091 0.000 2.788 142 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 142 T C 1.731 176.490 174.700 0.098 0.000 1.044 142 T CA 1.501 63.665 62.100 0.106 0.000 1.139 142 T CB -0.525 68.442 68.868 0.166 0.000 0.867 142 T HN 0.503 nan 8.240 nan 0.000 0.454 143 A N -0.331 122.457 122.820 -0.054 0.000 2.119 143 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 143 A C 1.954 179.460 177.584 -0.130 0.000 1.152 143 A CA 0.653 52.591 52.037 -0.165 0.000 0.708 143 A CB -0.577 18.298 19.000 -0.209 0.000 0.805 143 A HN 0.558 nan 8.150 nan 0.000 0.460 144 Y N 0.147 120.296 120.300 -0.251 0.000 2.177 144 Y HA 0.165 4.715 4.550 -0.000 0.000 0.291 144 Y C 2.634 178.437 175.900 -0.162 0.000 1.117 144 Y CA 1.068 59.102 58.100 -0.111 0.000 1.114 144 Y CB -0.512 37.815 38.460 -0.223 0.000 1.017 144 Y HN 0.254 nan 8.280 nan 0.000 0.505 145 A N -0.091 122.557 122.820 -0.287 0.000 1.902 145 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 145 A C 2.358 179.326 177.584 -1.028 0.000 1.181 145 A CA 1.827 53.405 52.037 -0.765 0.000 0.623 145 A CB -1.608 16.670 19.000 -1.204 0.000 0.818 145 A HN 0.594 nan 8.150 nan 0.000 0.443 146 G N -2.281 105.981 108.800 -0.897 0.000 2.494 146 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.216 146 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.216 146 G C 1.412 176.181 174.900 -0.217 0.000 1.140 146 G CA 0.874 45.388 45.100 -0.976 0.000 0.801 146 G HN 0.490 nan 8.290 nan 0.000 0.536 147 F N -0.452 119.346 119.950 -0.253 0.000 2.220 147 F HA 0.214 4.741 4.527 -0.000 0.000 0.290 147 F C 2.347 177.861 175.800 -0.476 0.000 1.080 147 F CA 0.695 58.492 58.000 -0.340 0.000 1.318 147 F CB 0.317 38.980 39.000 -0.561 0.000 1.063 147 F HN 0.138 nan 8.300 nan 0.000 0.498 148 Y N -0.105 119.852 120.300 -0.572 0.000 2.337 148 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 148 Y C 2.062 177.675 175.900 -0.480 0.000 1.123 148 Y CA 0.794 58.515 58.100 -0.632 0.000 1.201 148 Y CB 0.030 38.058 38.460 -0.720 0.000 1.011 148 Y HN 0.060 nan 8.280 nan 0.000 0.545 149 E N -0.739 119.291 120.200 -0.283 0.000 2.083 149 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 149 E C 2.023 178.508 176.600 -0.192 0.000 0.950 149 E CA 0.694 56.984 56.400 -0.183 0.000 0.849 149 E CB -0.289 29.369 29.700 -0.070 0.000 0.827 149 E HN 0.015 nan 8.360 nan 0.000 0.465 150 V N -0.104 119.639 119.914 -0.286 0.000 3.406 150 V HA -0.090 4.029 4.120 -0.000 0.000 0.263 150 V C 1.516 177.486 176.094 -0.206 0.000 1.172 150 V CA 0.832 62.993 62.300 -0.231 0.000 1.140 150 V CB 0.070 31.672 31.823 -0.367 0.000 0.784 150 V HN 0.389 nan 8.190 nan 0.000 0.467 151 C N -1.005 118.145 119.300 -0.249 0.000 2.780 151 C HA 0.228 4.688 4.460 -0.000 0.000 0.267 151 C C 1.728 176.602 174.990 -0.193 0.000 1.266 151 C CA 0.134 59.046 59.018 -0.178 0.000 1.709 151 C CB -0.578 27.076 27.740 -0.143 0.000 1.975 151 C HN 0.627 nan 8.230 nan 0.000 0.582 152 S N 1.689 117.251 115.700 -0.230 0.000 3.356 152 S HA -0.138 4.332 4.470 -0.000 0.000 0.376 152 S C -2.162 172.324 174.600 -0.190 0.000 0.924 152 S CA -0.022 58.068 58.200 -0.184 0.000 1.316 152 S CB -0.377 62.764 63.200 -0.099 0.000 0.922 152 S HN 0.609 nan 8.310 nan 0.000 0.553 153 P HA 0.523 nan 4.420 nan 0.000 0.285 153 P C -0.327 176.921 177.300 -0.086 0.000 1.259 153 P CA -0.520 62.446 63.100 -0.223 0.000 0.794 153 P CB 1.085 32.501 31.700 -0.473 0.000 0.940 154 K N 1.091 121.479 120.400 -0.021 0.000 2.258 154 K HA 0.389 4.709 4.320 -0.000 0.000 0.236 154 K C 0.087 176.722 176.600 0.058 0.000 1.008 154 K CA -0.738 55.559 56.287 0.017 0.000 0.869 154 K CB 1.040 33.550 32.500 0.016 0.000 1.171 154 K HN 0.362 nan 8.250 nan 0.000 0.447 155 E N -0.044 120.193 120.200 0.063 0.000 2.354 155 E HA 0.280 4.629 4.350 -0.000 0.000 0.269 155 E C 0.536 177.184 176.600 0.081 0.000 1.036 155 E CA 0.500 56.948 56.400 0.080 0.000 0.876 155 E CB 0.774 30.515 29.700 0.067 0.000 1.009 155 E HN 0.749 nan 8.360 nan 0.000 0.416 156 G N 2.747 111.607 108.800 0.100 0.000 2.320 156 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.242 156 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.242 156 G C 0.200 175.177 174.900 0.128 0.000 1.033 156 G CA 0.087 45.249 45.100 0.104 0.000 0.620 156 G HN 0.585 nan 8.290 nan 0.000 0.517 157 E N 1.869 122.144 120.200 0.125 0.000 2.467 157 E HA 0.357 4.707 4.350 -0.000 0.000 0.264 157 E C 0.779 177.500 176.600 0.202 0.000 1.020 157 E CA 1.022 57.504 56.400 0.137 0.000 0.945 157 E CB 0.351 30.120 29.700 0.115 0.000 0.942 157 E HN 0.525 nan 8.360 nan 0.000 0.449 158 T N -1.264 113.425 114.554 0.224 0.000 2.794 158 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 158 T C -0.265 174.631 174.700 0.326 0.000 0.987 158 T CA -0.968 61.353 62.100 0.369 0.000 0.993 158 T CB 1.116 70.281 68.868 0.494 0.000 0.939 158 T HN 0.100 nan 8.240 nan 0.000 0.449 159 V N 4.104 124.255 119.914 0.396 0.000 2.459 159 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 159 V C -1.002 175.403 176.094 0.519 0.000 1.029 159 V CA -0.997 61.506 62.300 0.338 0.000 0.874 159 V CB 1.039 32.957 31.823 0.158 0.000 0.985 159 V HN 0.895 nan 8.190 nan 0.000 0.438 160 Y N 4.765 125.287 120.300 0.369 0.000 2.352 160 Y HA 0.708 5.258 4.550 -0.000 0.000 0.339 160 Y C -0.437 175.738 175.900 0.458 0.000 0.992 160 Y CA -1.350 57.029 58.100 0.465 0.000 1.100 160 Y CB 1.919 40.592 38.460 0.356 0.000 1.192 160 Y HN 0.394 nan 8.280 nan 0.000 0.458 161 V N 5.592 125.417 119.914 -0.149 0.000 2.409 161 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 161 V C -0.376 175.454 176.094 -0.441 0.000 1.020 161 V CA -0.893 61.312 62.300 -0.159 0.000 0.848 161 V CB 1.053 32.841 31.823 -0.058 0.000 0.990 161 V HN 0.830 nan 8.190 nan 0.000 0.430 162 S N 3.082 118.590 115.700 -0.321 0.000 2.585 162 S HA 0.715 5.185 4.470 -0.000 0.000 0.277 162 S C 0.692 175.208 174.600 -0.139 0.000 1.241 162 S CA -0.025 58.021 58.200 -0.255 0.000 1.041 162 S CB 1.544 64.698 63.200 -0.078 0.000 0.987 162 S HN 2.425 nan 8.310 nan 0.000 0.512 163 A N 0.361 123.105 122.820 -0.127 0.000 2.466 163 A HA -0.062 4.257 4.320 -0.000 0.000 0.295 163 A C 1.397 178.921 177.584 -0.100 0.000 1.465 163 A CA 0.618 52.605 52.037 -0.085 0.000 0.744 163 A CB -2.052 16.906 19.000 -0.069 0.000 1.098 163 A HN 1.957 nan 8.150 nan 0.000 0.402 164 A N 0.448 123.191 122.820 -0.128 0.000 2.014 164 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 164 A C 2.432 179.872 177.584 -0.240 0.000 1.163 164 A CA 1.871 53.815 52.037 -0.155 0.000 0.652 164 A CB -0.836 18.046 19.000 -0.198 0.000 0.808 164 A HN 2.066 nan 8.150 nan 0.000 0.449 165 S N -0.277 115.309 115.700 -0.189 0.000 2.359 165 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 165 S C 1.209 175.712 174.600 -0.163 0.000 1.035 165 S CA 0.829 58.946 58.200 -0.138 0.000 1.018 165 S CB -0.873 62.279 63.200 -0.081 0.000 0.876 165 S HN 0.817 nan 8.310 nan 0.000 0.448 166 G N -1.173 107.526 108.800 -0.167 0.000 2.454 166 G HA2 0.613 4.573 3.960 -0.000 0.000 0.329 166 G HA3 0.613 4.573 3.960 -0.000 0.000 0.329 166 G C 0.855 175.644 174.900 -0.185 0.000 1.177 166 G CA -0.385 44.609 45.100 -0.176 0.000 0.951 166 G HN 0.715 nan 8.290 nan 0.000 0.485 167 A N -0.009 122.699 122.820 -0.187 0.000 1.434 167 A HA -0.296 4.024 4.320 -0.000 0.000 0.361 167 A C 2.390 179.981 177.584 0.011 0.000 4.569 167 A CA 3.442 55.440 52.037 -0.065 0.000 0.985 167 A CB -1.478 17.523 19.000 0.002 0.000 0.666 167 A HN 1.210 nan 8.150 nan 0.000 0.527 168 V N -1.013 118.881 119.914 -0.034 0.000 2.283 168 V HA 0.054 4.174 4.120 -0.000 0.000 0.239 168 V C 2.896 178.867 176.094 -0.206 0.000 1.035 168 V CA 2.144 64.406 62.300 -0.063 0.000 1.018 168 V CB -1.677 30.171 31.823 0.042 0.000 0.658 168 V HN 0.905 nan 8.190 nan 0.000 0.459 169 G N 0.594 109.277 108.800 -0.194 0.000 2.517 169 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.222 169 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.222 169 G C 1.439 176.183 174.900 -0.260 0.000 1.109 169 G CA 1.327 46.280 45.100 -0.245 0.000 0.746 169 G HN 0.732 nan 8.290 nan 0.000 0.576 170 Q N -0.824 118.783 119.800 -0.322 0.000 2.302 170 Q HA 0.229 4.569 4.340 -0.000 0.000 0.202 170 Q C 2.319 178.048 176.000 -0.452 0.000 0.936 170 Q CA 0.527 56.011 55.803 -0.533 0.000 0.886 170 Q CB -0.286 27.891 28.738 -0.936 0.000 0.986 170 Q HN 0.385 nan 8.270 nan 0.000 0.487 171 L N 1.013 122.072 121.223 -0.274 0.000 2.209 171 L HA 0.014 4.353 4.340 -0.000 0.000 0.207 171 L C 2.043 178.709 176.870 -0.340 0.000 1.094 171 L CA 0.883 55.604 54.840 -0.199 0.000 0.790 171 L CB -0.125 41.886 42.059 -0.079 0.000 0.932 171 L HN 0.045 nan 8.230 nan 0.000 0.447 172 V N 0.139 119.737 119.914 -0.527 0.000 2.332 172 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 172 V C 2.452 177.995 176.094 -0.919 0.000 1.055 172 V CA 1.882 63.685 62.300 -0.828 0.000 1.038 172 V CB -1.567 29.598 31.823 -1.096 0.000 0.651 172 V HN 0.612 nan 8.190 nan 0.000 0.450 173 G N -1.992 106.349 108.800 -0.765 0.000 2.712 173 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.212 173 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.212 173 G C 1.445 175.869 174.900 -0.793 0.000 1.142 173 G CA 0.128 44.605 45.100 -1.037 0.000 0.789 173 G HN 0.516 nan 8.290 nan 0.000 0.535 174 Q N -0.565 118.953 119.800 -0.470 0.000 2.204 174 Q HA 0.239 4.579 4.340 -0.000 0.000 0.198 174 Q C 2.364 178.254 176.000 -0.184 0.000 0.946 174 Q CA 0.208 55.877 55.803 -0.224 0.000 0.859 174 Q CB 0.027 28.722 28.738 -0.072 0.000 0.946 174 Q HN 0.411 nan 8.270 nan 0.000 0.474 175 L N -0.043 121.028 121.223 -0.252 0.000 2.395 175 L HA -0.017 4.323 4.340 -0.000 0.000 0.218 175 L C 2.205 178.941 176.870 -0.223 0.000 1.130 175 L CA 0.546 55.309 54.840 -0.128 0.000 0.826 175 L CB -0.265 41.709 42.059 -0.142 0.000 0.941 175 L HN 0.156 nan 8.230 nan 0.000 0.451 176 A N -0.459 122.036 122.820 -0.541 0.000 1.935 176 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 176 A C 1.693 179.200 177.584 -0.128 0.000 1.178 176 A CA 0.687 52.502 52.037 -0.369 0.000 0.640 176 A CB -0.012 18.632 19.000 -0.595 0.000 0.825 176 A HN 0.159 nan 8.150 nan 0.000 0.447 177 K N -0.516 119.778 120.400 -0.176 0.000 2.778 177 K HA 0.542 4.862 4.320 -0.000 0.000 0.238 177 K C 0.027 176.598 176.600 -0.049 0.000 1.233 177 K CA -0.066 56.168 56.287 -0.090 0.000 1.195 177 K CB 0.051 32.475 32.500 -0.127 0.000 1.743 177 K HN 0.505 nan 8.250 nan 0.000 0.418 178 M N 0.324 119.924 119.600 0.001 0.000 1.676 178 M HA 0.046 4.526 4.480 -0.000 0.000 0.298 178 M C 1.001 177.362 176.300 0.102 0.000 0.889 178 M CA 0.208 55.530 55.300 0.036 0.000 1.064 178 M CB 0.232 32.865 32.600 0.056 0.000 2.082 178 M HN 0.381 nan 8.290 nan 0.000 0.762 179 M N 0.183 119.872 119.600 0.149 0.000 2.236 179 M HA 0.259 4.739 4.480 -0.000 0.000 0.266 179 M C 0.992 177.367 176.300 0.125 0.000 1.070 179 M CA 2.452 57.863 55.300 0.186 0.000 1.137 179 M CB 0.457 33.225 32.600 0.280 0.000 1.378 179 M HN 0.460 nan 8.290 nan 0.000 0.426 180 G N -0.048 108.811 108.800 0.098 0.000 2.145 180 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.145 180 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.145 180 G C -0.147 174.816 174.900 0.104 0.000 1.017 180 G CA -0.208 44.943 45.100 0.084 0.000 0.682 180 G HN 0.525 nan 8.290 nan 0.000 0.504 181 C N -0.411 118.955 119.300 0.111 0.000 2.480 181 C HA 0.654 5.114 4.460 -0.000 0.000 0.358 181 C C 0.528 175.612 174.990 0.157 0.000 1.309 181 C CA -0.602 58.505 59.018 0.148 0.000 2.465 181 C CB 0.559 28.391 27.740 0.153 0.000 2.379 181 C HN 0.483 nan 8.230 nan 0.000 0.642 182 Y N 0.924 121.272 120.300 0.080 0.000 2.335 182 Y HA 0.560 5.110 4.550 -0.000 0.000 0.339 182 Y C -0.404 175.556 175.900 0.100 0.000 0.987 182 Y CA -0.338 57.808 58.100 0.077 0.000 1.140 182 Y CB 0.546 39.070 38.460 0.107 0.000 1.173 182 Y HN 0.479 nan 8.280 nan 0.000 0.486 183 V N 6.542 126.283 119.914 -0.287 0.000 2.448 183 V HA 0.661 4.780 4.120 -0.000 0.000 0.295 183 V C -0.685 175.288 176.094 -0.202 0.000 1.025 183 V CA -0.999 61.158 62.300 -0.239 0.000 0.859 183 V CB 1.086 32.590 31.823 -0.533 0.000 0.988 183 V HN 0.563 nan 8.190 nan 0.000 0.431 184 V N 2.704 122.675 119.914 0.095 0.000 2.823 184 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 184 V C 0.496 176.894 176.094 0.507 0.000 1.072 184 V CA -0.080 62.383 62.300 0.271 0.000 0.937 184 V CB 2.096 33.989 31.823 0.118 0.000 1.013 184 V HN 1.160 nan 8.190 nan 0.000 0.430 185 G N 1.370 110.416 108.800 0.410 0.000 2.696 185 G HA2 0.692 4.652 3.960 -0.000 0.000 0.295 185 G HA3 0.692 4.652 3.960 -0.000 0.000 0.295 185 G C -0.937 173.875 174.900 -0.147 0.000 1.398 185 G CA -0.262 44.928 45.100 0.149 0.000 0.920 185 G HN 0.932 nan 8.290 nan 0.000 0.492 186 S N -0.767 114.783 115.700 -0.250 0.000 2.568 186 S HA 0.937 5.407 4.470 -0.000 0.000 0.302 186 S C -0.157 174.379 174.600 -0.105 0.000 1.082 186 S CA -0.116 57.874 58.200 -0.349 0.000 1.009 186 S CB 2.141 65.090 63.200 -0.419 0.000 1.069 186 S HN 2.097 nan 8.310 nan 0.000 0.500 187 A N 0.626 123.450 122.820 0.007 0.000 2.594 187 A HA 0.819 5.139 4.320 -0.000 0.000 0.291 187 A C 0.444 178.062 177.584 0.057 0.000 1.105 187 A CA -0.539 51.544 52.037 0.077 0.000 0.694 187 A CB 0.725 19.692 19.000 -0.054 0.000 1.291 187 A HN 1.387 nan 8.150 nan 0.000 0.410 188 G N -0.061 108.741 108.800 0.003 0.000 3.141 188 G HA2 0.441 4.401 3.960 -0.000 0.000 0.218 188 G HA3 0.441 4.401 3.960 -0.000 0.000 0.218 188 G C 0.320 175.124 174.900 -0.159 0.000 1.170 188 G CA 0.934 45.885 45.100 -0.249 0.000 0.769 188 G HN 1.653 nan 8.290 nan 0.000 0.546 189 S N -1.451 114.193 115.700 -0.093 0.000 2.565 189 S HA 0.522 4.992 4.470 -0.000 0.000 0.269 189 S C -1.095 173.472 174.600 -0.055 0.000 1.153 189 S CA -0.987 57.173 58.200 -0.067 0.000 0.835 189 S CB 2.091 65.265 63.200 -0.044 0.000 1.122 189 S HN -0.041 nan 8.310 nan 0.000 0.462 190 K N 1.005 121.378 120.400 -0.044 0.000 2.229 190 K HA 0.394 4.714 4.320 -0.000 0.000 0.247 190 K C 0.371 176.948 176.600 -0.038 0.000 1.117 190 K CA 0.031 56.295 56.287 -0.038 0.000 1.036 190 K CB -0.034 32.449 32.500 -0.029 0.000 1.654 190 K HN 0.816 nan 8.250 nan 0.000 0.405 191 E N 0.951 121.124 120.200 -0.045 0.000 2.186 191 E HA -0.034 4.316 4.350 -0.000 0.000 0.244 191 E C 0.459 177.025 176.600 -0.057 0.000 1.089 191 E CA 0.114 56.486 56.400 -0.047 0.000 1.667 191 E CB 0.091 29.768 29.700 -0.038 0.000 3.574 191 E HN 0.172 nan 8.360 nan 0.000 1.014 192 K N 0.748 121.115 120.400 -0.054 0.000 2.228 192 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 192 K C 1.864 178.410 176.600 -0.089 0.000 1.051 192 K CA 1.141 57.392 56.287 -0.059 0.000 0.960 192 K CB 0.527 32.998 32.500 -0.048 0.000 0.743 192 K HN -0.009 nan 8.250 nan 0.000 0.458 193 V N 1.490 121.352 119.914 -0.087 0.000 2.719 193 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 193 V C 0.948 176.981 176.094 -0.102 0.000 1.065 193 V CA 1.705 63.944 62.300 -0.102 0.000 1.086 193 V CB -0.279 31.509 31.823 -0.058 0.000 0.700 193 V HN 0.232 nan 8.190 nan 0.000 0.467 194 D N -0.283 120.067 120.400 -0.084 0.000 2.234 194 D HA -0.076 4.563 4.640 -0.000 0.000 0.205 194 D C 1.818 178.052 176.300 -0.110 0.000 0.962 194 D CA 0.415 54.367 54.000 -0.081 0.000 0.855 194 D CB 0.024 40.785 40.800 -0.066 0.000 0.951 194 D HN 0.209 nan 8.370 nan 0.000 0.500 195 L N 0.410 121.555 121.223 -0.130 0.000 2.141 195 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 195 L C 1.738 178.477 176.870 -0.219 0.000 1.094 195 L CA 1.223 55.946 54.840 -0.195 0.000 0.763 195 L CB -0.221 41.764 42.059 -0.124 0.000 0.908 195 L HN 0.139 nan 8.230 nan 0.000 0.437 196 L N -1.389 119.748 121.223 -0.143 0.000 2.093 196 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 196 L C 2.304 179.145 176.870 -0.048 0.000 1.085 196 L CA 1.197 55.896 54.840 -0.235 0.000 0.755 196 L CB -0.479 41.204 42.059 -0.626 0.000 0.904 196 L HN 0.172 nan 8.230 nan 0.000 0.435 197 K N -0.836 119.531 120.400 -0.056 0.000 2.166 197 K HA 0.006 4.325 4.320 -0.000 0.000 0.201 197 K C 2.049 178.631 176.600 -0.030 0.000 1.052 197 K CA 0.920 57.205 56.287 -0.002 0.000 0.969 197 K CB -0.219 32.272 32.500 -0.015 0.000 0.761 197 K HN 0.100 nan 8.250 nan 0.000 0.459 198 T N 0.868 115.367 114.554 -0.092 0.000 2.590 198 T HA -0.111 4.239 4.350 -0.000 0.000 0.257 198 T C 1.852 176.452 174.700 -0.168 0.000 1.080 198 T CA 1.459 63.488 62.100 -0.119 0.000 1.180 198 T CB -0.167 68.618 68.868 -0.138 0.000 0.865 198 T HN 0.018 nan 8.240 nan 0.000 0.403 199 K N 0.210 120.404 120.400 -0.342 0.000 2.044 199 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 199 K C 1.587 177.969 176.600 -0.363 0.000 1.049 199 K CA 1.267 57.259 56.287 -0.492 0.000 0.945 199 K CB -0.213 31.719 32.500 -0.947 0.000 0.724 199 K HN 0.298 nan 8.250 nan 0.000 0.440 200 F N -0.584 119.402 119.950 0.059 0.000 2.731 200 F HA 0.355 4.881 4.527 -0.000 0.000 0.298 200 F C 1.093 177.007 175.800 0.190 0.000 1.106 200 F CA 0.019 58.108 58.000 0.147 0.000 1.329 200 F CB -0.059 39.112 39.000 0.286 0.000 1.100 200 F HN 0.133 nan 8.300 nan 0.000 0.592 201 G N 1.393 110.362 108.800 0.283 0.000 2.338 201 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.296 201 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.296 201 G C -0.031 174.995 174.900 0.211 0.000 1.040 201 G CA -0.372 44.836 45.100 0.179 0.000 1.004 201 G HN 0.321 nan 8.290 nan 0.000 0.509 202 F N 0.139 120.083 119.950 -0.010 0.000 2.443 202 F HA 0.174 4.700 4.527 -0.000 0.000 0.353 202 F C 1.757 177.484 175.800 -0.122 0.000 1.101 202 F CA -0.560 57.394 58.000 -0.076 0.000 1.226 202 F CB 0.685 39.647 39.000 -0.062 0.000 1.140 202 F HN 0.148 nan 8.300 nan 0.000 0.557 203 D N 0.981 121.342 120.400 -0.065 0.000 2.123 203 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 203 D C 0.336 176.543 176.300 -0.155 0.000 0.992 203 D CA 1.644 55.514 54.000 -0.217 0.000 0.833 203 D CB 0.181 40.581 40.800 -0.668 0.000 0.954 203 D HN 0.474 nan 8.370 nan 0.000 0.455 204 D N -1.472 118.835 120.400 -0.155 0.000 2.596 204 D HA 0.605 5.245 4.640 -0.000 0.000 0.262 204 D C -1.601 174.727 176.300 0.047 0.000 1.210 204 D CA -0.564 53.414 54.000 -0.036 0.000 0.873 204 D CB 2.536 43.306 40.800 -0.050 0.000 1.408 204 D HN 0.009 nan 8.370 nan 0.000 0.441 205 A N 0.444 123.316 122.820 0.087 0.000 2.599 205 A HA 0.626 4.946 4.320 -0.000 0.000 0.294 205 A C -1.747 175.955 177.584 0.197 0.000 1.055 205 A CA -0.761 51.322 52.037 0.077 0.000 0.683 205 A CB 0.656 19.620 19.000 -0.059 0.000 1.278 205 A HN 0.476 nan 8.150 nan 0.000 0.412 206 F N -0.014 119.967 119.950 0.052 0.000 2.675 206 F HA 0.831 5.358 4.527 -0.000 0.000 0.324 206 F C -0.576 175.263 175.800 0.066 0.000 1.106 206 F CA -1.188 56.842 58.000 0.049 0.000 0.970 206 F CB 1.427 40.462 39.000 0.060 0.000 1.385 206 F HN 0.448 nan 8.300 nan 0.000 0.489 207 N N 0.906 119.784 118.700 0.296 0.000 2.444 207 N HA 0.136 4.876 4.740 -0.000 0.000 0.262 207 N C 0.058 175.715 175.510 0.245 0.000 0.974 207 N CA -0.734 52.385 53.050 0.115 0.000 0.933 207 N CB 0.864 39.366 38.487 0.026 0.000 1.137 207 N HN 0.843 nan 8.380 nan 0.000 0.498 208 Y N 3.101 123.540 120.300 0.232 0.000 2.509 208 Y HA 0.214 4.764 4.550 -0.000 0.000 0.293 208 Y C 1.299 177.313 175.900 0.191 0.000 1.133 208 Y CA 0.888 59.179 58.100 0.319 0.000 1.283 208 Y CB 0.051 38.662 38.460 0.252 0.000 1.001 208 Y HN 0.339 nan 8.280 nan 0.000 0.555 209 K N 0.709 120.839 120.400 -0.450 0.000 2.288 209 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 209 K C 1.061 177.611 176.600 -0.082 0.000 1.048 209 K CA 1.158 57.273 56.287 -0.287 0.000 0.956 209 K CB -0.025 32.248 32.500 -0.379 0.000 0.746 209 K HN 0.529 nan 8.250 nan 0.000 0.461 210 E N 0.809 120.990 120.200 -0.031 0.000 2.465 210 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 210 E C -0.575 176.045 176.600 0.034 0.000 1.053 210 E CA 0.200 56.605 56.400 0.009 0.000 0.869 210 E CB 0.484 30.194 29.700 0.016 0.000 0.977 210 E HN 0.138 nan 8.360 nan 0.000 0.483 211 E N 0.138 120.379 120.200 0.067 0.000 2.182 211 E HA 0.088 4.438 4.350 -0.000 0.000 0.258 211 E C -0.103 176.538 176.600 0.069 0.000 0.879 211 E CA -0.175 56.261 56.400 0.060 0.000 0.754 211 E CB 1.801 31.546 29.700 0.075 0.000 1.162 211 E HN -0.106 nan 8.360 nan 0.000 0.419 212 S N 2.257 117.978 115.700 0.034 0.000 2.470 212 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 212 S C 0.456 175.067 174.600 0.019 0.000 1.006 212 S CA 0.713 58.930 58.200 0.029 0.000 0.934 212 S CB 0.089 63.298 63.200 0.015 0.000 0.778 212 S HN 0.480 nan 8.310 nan 0.000 0.517 213 D N 0.985 121.386 120.400 0.002 0.000 3.088 213 D HA 0.244 4.884 4.640 -0.000 0.000 0.310 213 D C 0.702 176.974 176.300 -0.046 0.000 1.351 213 D CA -0.366 53.620 54.000 -0.023 0.000 0.921 213 D CB 0.340 41.119 40.800 -0.035 0.000 1.045 213 D HN 0.153 nan 8.370 nan 0.000 0.504 214 L N 0.117 121.332 121.223 -0.012 0.000 2.201 214 L HA -0.023 4.316 4.340 -0.000 0.000 0.212 214 L C 1.876 178.707 176.870 -0.065 0.000 1.105 214 L CA 1.639 56.472 54.840 -0.011 0.000 0.775 214 L CB -0.348 41.761 42.059 0.083 0.000 0.913 214 L HN 0.240 nan 8.230 nan 0.000 0.440 215 T N -1.131 113.389 114.554 -0.058 0.000 2.942 215 T HA 0.005 4.354 4.350 -0.000 0.000 0.265 215 T C 1.846 176.495 174.700 -0.085 0.000 1.062 215 T CA 0.923 62.984 62.100 -0.065 0.000 1.139 215 T CB -0.159 68.686 68.868 -0.039 0.000 0.883 215 T HN 0.417 nan 8.240 nan 0.000 0.468 216 A N 1.276 124.041 122.820 -0.091 0.000 2.014 216 A HA 0.369 4.689 4.320 -0.000 0.000 0.218 216 A C 2.548 180.035 177.584 -0.161 0.000 1.163 216 A CA 1.364 53.342 52.037 -0.099 0.000 0.652 216 A CB -0.784 18.168 19.000 -0.081 0.000 0.808 216 A HN 0.468 nan 8.150 nan 0.000 0.449 217 A N -0.667 121.997 122.820 -0.260 0.000 1.930 217 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 217 A C 1.913 179.146 177.584 -0.586 0.000 1.175 217 A CA 1.404 53.132 52.037 -0.515 0.000 0.627 217 A CB -0.306 18.226 19.000 -0.780 0.000 0.815 217 A HN 0.367 nan 8.150 nan 0.000 0.443 218 L N -0.518 120.497 121.223 -0.346 0.000 2.209 218 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 218 L C 2.194 179.084 176.870 0.033 0.000 1.094 218 L CA 1.513 56.282 54.840 -0.118 0.000 0.790 218 L CB -1.044 40.941 42.059 -0.122 0.000 0.932 218 L HN 0.397 nan 8.230 nan 0.000 0.447 219 K N -0.271 120.107 120.400 -0.035 0.000 2.097 219 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 219 K C 2.217 178.817 176.600 0.001 0.000 1.049 219 K CA 1.035 57.322 56.287 -0.000 0.000 0.933 219 K CB 0.159 32.642 32.500 -0.029 0.000 0.717 219 K HN 0.137 nan 8.250 nan 0.000 0.442 220 R N 0.158 120.623 120.500 -0.059 0.000 2.062 220 R HA -0.120 4.219 4.340 -0.000 0.000 0.231 220 R C 2.211 178.478 176.300 -0.055 0.000 1.136 220 R CA 1.884 57.942 56.100 -0.070 0.000 0.948 220 R CB -0.352 29.872 30.300 -0.127 0.000 0.845 220 R HN 0.245 nan 8.270 nan 0.000 0.430 221 C N -0.235 119.009 119.300 -0.094 0.000 2.448 221 C HA 0.090 4.549 4.460 -0.000 0.000 0.280 221 C C 0.573 175.385 174.990 -0.297 0.000 1.398 221 C CA 0.007 58.930 59.018 -0.159 0.000 1.774 221 C CB -0.685 26.951 27.740 -0.173 0.000 1.888 221 C HN 0.299 nan 8.230 nan 0.000 0.519 222 F N 1.593 121.594 119.950 0.084 0.000 2.453 222 F HA 0.290 4.817 4.527 -0.000 0.000 0.358 222 F C -1.166 174.629 175.800 -0.007 0.000 1.129 222 F CA -1.803 56.235 58.000 0.064 0.000 1.200 222 F CB 0.560 39.594 39.000 0.056 0.000 1.431 222 F HN 0.047 nan 8.300 nan 0.000 0.503 223 P HA -0.189 nan 4.420 nan 0.000 0.221 223 P C 0.526 177.847 177.300 0.036 0.000 1.145 223 P CA 1.514 64.635 63.100 0.036 0.000 0.795 223 P CB 0.192 31.883 31.700 -0.014 0.000 0.775 224 N N -0.710 118.024 118.700 0.057 0.000 2.409 224 N HA 0.193 4.933 4.740 -0.000 0.000 0.174 224 N C 1.035 176.587 175.510 0.069 0.000 1.037 224 N CA 0.805 53.884 53.050 0.047 0.000 0.898 224 N CB -0.640 37.853 38.487 0.009 0.000 1.010 224 N HN 0.228 nan 8.380 nan 0.000 0.445 225 G N -0.124 108.747 108.800 0.119 0.000 2.661 225 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.685 225 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.685 225 G C -1.112 173.671 174.900 -0.195 0.000 1.298 225 G CA -0.406 44.685 45.100 -0.014 0.000 0.855 225 G HN 0.258 nan 8.290 nan 0.000 0.560 226 I N 0.753 121.088 120.570 -0.393 0.000 2.339 226 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 226 I C 0.114 176.126 176.117 -0.175 0.000 0.994 226 I CA -0.850 60.133 61.300 -0.529 0.000 1.191 226 I CB 1.600 39.194 38.000 -0.677 0.000 1.343 226 I HN 0.451 nan 8.210 nan 0.000 0.458 227 D N 5.203 125.567 120.400 -0.061 0.000 2.262 227 D HA 0.262 4.902 4.640 -0.000 0.000 0.212 227 D C 0.448 176.783 176.300 0.059 0.000 0.964 227 D CA 1.343 55.357 54.000 0.023 0.000 0.875 227 D CB 0.719 41.557 40.800 0.063 0.000 0.996 227 D HN 0.360 nan 8.370 nan 0.000 0.497 228 I N 0.259 120.891 120.570 0.103 0.000 2.498 228 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 228 I C -1.255 175.021 176.117 0.264 0.000 1.032 228 I CA -1.029 60.373 61.300 0.171 0.000 1.073 228 I CB 2.442 40.573 38.000 0.219 0.000 1.251 228 I HN -0.197 nan 8.210 nan 0.000 0.426 229 Y N 6.613 126.977 120.300 0.106 0.000 2.446 229 Y HA 0.525 5.075 4.550 -0.000 0.000 0.345 229 Y C -1.781 174.197 175.900 0.131 0.000 0.984 229 Y CA -2.062 56.118 58.100 0.134 0.000 1.058 229 Y CB 1.724 40.250 38.460 0.110 0.000 1.220 229 Y HN 0.406 nan 8.280 nan 0.000 0.455 230 F N 5.359 125.238 119.950 -0.118 0.000 2.382 230 F HA 0.360 4.887 4.527 -0.000 0.000 0.361 230 F C -0.549 174.816 175.800 -0.725 0.000 1.109 230 F CA -0.719 57.106 58.000 -0.291 0.000 1.031 230 F CB 0.648 39.569 39.000 -0.131 0.000 1.234 230 F HN 0.554 nan 8.300 nan 0.000 0.445 231 E N 3.885 123.459 120.200 -1.045 0.000 2.105 231 E HA 0.229 4.579 4.350 -0.000 0.000 0.285 231 E C -0.350 175.973 176.600 -0.462 0.000 1.055 231 E CA 0.163 55.985 56.400 -0.963 0.000 0.843 231 E CB 0.329 29.541 29.700 -0.812 0.000 1.067 231 E HN 0.552 nan 8.360 nan 0.000 0.398 232 N N 3.213 121.753 118.700 -0.267 0.000 2.257 232 N HA 0.066 4.806 4.740 -0.000 0.000 0.200 232 N C 0.476 175.888 175.510 -0.163 0.000 1.163 232 N CA 0.259 53.227 53.050 -0.137 0.000 0.891 232 N CB 0.819 39.291 38.487 -0.024 0.000 1.067 232 N HN 0.293 nan 8.380 nan 0.000 0.497 233 V N -0.376 119.445 119.914 -0.155 0.000 2.735 233 V HA 0.463 4.583 4.120 -0.000 0.000 0.234 233 V C 1.053 177.065 176.094 -0.137 0.000 1.121 233 V CA 1.135 63.344 62.300 -0.151 0.000 1.160 233 V CB -0.126 31.622 31.823 -0.125 0.000 0.908 233 V HN 0.411 nan 8.190 nan 0.000 0.495 234 G N -1.291 107.480 108.800 -0.049 0.000 2.631 234 G HA2 0.368 4.328 3.960 -0.000 0.000 0.504 234 G HA3 0.368 4.328 3.960 -0.000 0.000 0.504 234 G C 0.605 175.496 174.900 -0.015 0.000 1.306 234 G CA -0.290 44.790 45.100 -0.034 0.000 0.897 234 G HN 1.671 nan 8.290 nan 0.000 0.520 235 G N -0.162 108.628 108.800 -0.017 0.000 2.620 235 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.315 235 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.315 235 G C 1.417 176.306 174.900 -0.018 0.000 1.179 235 G CA 1.632 46.720 45.100 -0.020 0.000 0.971 235 G HN 1.630 nan 8.290 nan 0.000 0.544 236 K N -0.218 120.171 120.400 -0.019 0.000 2.148 236 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 236 K C 2.697 179.303 176.600 0.011 0.000 1.050 236 K CA 1.882 58.157 56.287 -0.019 0.000 0.942 236 K CB -0.179 32.322 32.500 0.001 0.000 0.724 236 K HN 0.398 nan 8.250 nan 0.000 0.446 237 M N 0.584 120.205 119.600 0.036 0.000 2.200 237 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 237 M C 1.700 178.042 176.300 0.070 0.000 1.066 237 M CA 1.149 56.495 55.300 0.077 0.000 1.127 237 M CB -0.144 32.516 32.600 0.099 0.000 1.379 237 M HN 0.149 nan 8.290 nan 0.000 0.420 238 L N -0.059 121.225 121.223 0.102 0.000 2.141 238 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 238 L C 1.551 178.441 176.870 0.034 0.000 1.094 238 L CA 1.829 56.743 54.840 0.123 0.000 0.763 238 L CB -0.889 41.252 42.059 0.137 0.000 0.908 238 L HN 0.256 nan 8.230 nan 0.000 0.437 239 D N -0.778 119.625 120.400 0.004 0.000 2.178 239 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 239 D C 2.119 178.404 176.300 -0.025 0.000 0.974 239 D CA 1.184 55.173 54.000 -0.018 0.000 0.841 239 D CB 0.206 40.973 40.800 -0.055 0.000 0.953 239 D HN 0.437 nan 8.370 nan 0.000 0.478 240 A N -0.303 122.499 122.820 -0.032 0.000 1.975 240 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 240 A C 2.297 179.825 177.584 -0.093 0.000 1.170 240 A CA 0.612 52.620 52.037 -0.048 0.000 0.656 240 A CB -0.199 18.784 19.000 -0.029 0.000 0.821 240 A HN 0.140 nan 8.150 nan 0.000 0.449 241 V N -0.274 119.561 119.914 -0.133 0.000 2.788 241 V HA -0.088 4.032 4.120 -0.000 0.000 0.251 241 V C 2.262 178.274 176.094 -0.136 0.000 1.068 241 V CA 1.022 63.184 62.300 -0.229 0.000 1.090 241 V CB -0.386 31.138 31.823 -0.498 0.000 0.710 241 V HN 0.435 nan 8.190 nan 0.000 0.467 242 L N -0.045 121.137 121.223 -0.068 0.000 2.201 242 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 242 L C 2.297 179.145 176.870 -0.036 0.000 1.105 242 L CA 1.584 56.402 54.840 -0.038 0.000 0.775 242 L CB -0.676 41.372 42.059 -0.018 0.000 0.913 242 L HN 0.190 nan 8.230 nan 0.000 0.440 243 V N -0.797 119.095 119.914 -0.038 0.000 2.453 243 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 243 V C 1.740 177.813 176.094 -0.035 0.000 1.048 243 V CA 1.534 63.821 62.300 -0.022 0.000 1.049 243 V CB -0.664 31.147 31.823 -0.020 0.000 0.672 243 V HN 0.454 nan 8.190 nan 0.000 0.457 244 N N -1.089 117.569 118.700 -0.071 0.000 2.412 244 N HA 0.115 4.855 4.740 -0.000 0.000 0.184 244 N C 0.678 176.115 175.510 -0.123 0.000 1.101 244 N CA 0.059 53.051 53.050 -0.096 0.000 0.881 244 N CB 0.036 38.442 38.487 -0.134 0.000 0.969 244 N HN 0.269 nan 8.380 nan 0.000 0.459 245 M N 0.582 120.122 119.600 -0.100 0.000 2.219 245 M HA 0.052 4.531 4.480 -0.000 0.000 0.307 245 M C 0.336 176.602 176.300 -0.058 0.000 1.116 245 M CA 0.678 55.926 55.300 -0.088 0.000 1.181 245 M CB 0.276 32.844 32.600 -0.053 0.000 1.410 245 M HN 0.172 nan 8.290 nan 0.000 0.454 246 N N -0.116 118.556 118.700 -0.047 0.000 2.518 246 N HA 0.394 5.134 4.740 -0.000 0.000 0.284 246 N C -0.907 174.593 175.510 -0.015 0.000 1.230 246 N CA -0.831 52.208 53.050 -0.019 0.000 0.941 246 N CB 1.291 39.774 38.487 -0.007 0.000 1.219 246 N HN 0.454 nan 8.380 nan 0.000 0.560 247 M N 1.070 120.669 119.600 -0.002 0.000 2.238 247 M HA 0.021 4.501 4.480 -0.000 0.000 0.350 247 M C -0.508 175.809 176.300 0.029 0.000 1.321 247 M CA 0.837 56.117 55.300 -0.032 0.000 1.097 247 M CB -0.400 32.223 32.600 0.039 0.000 1.713 247 M HN 0.626 nan 8.290 nan 0.000 0.455 248 H N 0.507 119.584 119.070 0.013 0.000 2.770 248 H HA -0.124 4.432 4.556 -0.000 0.000 0.309 248 H C 0.261 175.593 175.328 0.007 0.000 1.206 248 H CA 0.653 56.706 56.048 0.009 0.000 1.147 248 H CB -1.855 27.911 29.762 0.007 0.000 1.422 248 H HN 0.858 nan 8.280 nan 0.000 0.420 249 G N 0.890 109.712 108.800 0.036 0.000 2.333 249 G HA2 0.498 4.458 3.960 -0.000 0.000 0.290 249 G HA3 0.498 4.458 3.960 -0.000 0.000 0.290 249 G C 0.012 174.931 174.900 0.030 0.000 1.150 249 G CA -0.851 44.267 45.100 0.031 0.000 0.895 249 G HN 0.202 nan 8.290 nan 0.000 0.444 250 R N 1.128 121.652 120.500 0.040 0.000 2.457 250 R HA 0.603 4.942 4.340 -0.000 0.000 0.284 250 R C -0.265 176.069 176.300 0.058 0.000 1.024 250 R CA -0.334 55.784 56.100 0.031 0.000 1.025 250 R CB 1.672 31.976 30.300 0.007 0.000 1.063 250 R HN 0.436 nan 8.270 nan 0.000 0.493 251 I N 1.391 121.985 120.570 0.041 0.000 2.478 251 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 251 I C -0.641 175.437 176.117 -0.066 0.000 1.042 251 I CA -0.706 60.619 61.300 0.041 0.000 1.067 251 I CB 2.208 40.270 38.000 0.104 0.000 1.233 251 I HN 0.646 nan 8.210 nan 0.000 0.431 252 A N 6.720 129.434 122.820 -0.176 0.000 2.253 252 A HA 0.616 4.936 4.320 -0.000 0.000 0.316 252 A C -0.422 176.956 177.584 -0.343 0.000 1.327 252 A CA -0.422 51.477 52.037 -0.232 0.000 0.917 252 A CB 0.563 19.352 19.000 -0.351 0.000 1.162 252 A HN 0.453 nan 8.150 nan 0.000 0.535 253 V N 3.561 123.371 119.914 -0.174 0.000 2.339 253 V HA 0.038 4.158 4.120 -0.000 0.000 0.261 253 V C 1.064 176.934 176.094 -0.373 0.000 1.058 253 V CA -0.088 62.055 62.300 -0.261 0.000 0.897 253 V CB 0.123 31.849 31.823 -0.162 0.000 1.052 253 V HN 1.140 nan 8.190 nan 0.000 0.480 254 C N 4.079 123.096 119.300 -0.472 0.000 2.668 254 C HA 0.564 5.024 4.460 -0.000 0.000 0.283 254 C C 1.255 176.038 174.990 -0.346 0.000 1.317 254 C CA 0.893 59.563 59.018 -0.580 0.000 1.696 254 C CB -0.361 27.168 27.740 -0.352 0.000 2.138 254 C HN 0.847 nan 8.230 nan 0.000 0.520 255 G N -0.852 107.827 108.800 -0.202 0.000 2.766 255 G HA2 0.599 4.559 3.960 -0.000 0.000 0.288 255 G HA3 0.599 4.559 3.960 -0.000 0.000 0.288 255 G C -1.066 173.735 174.900 -0.166 0.000 1.408 255 G CA -0.457 44.603 45.100 -0.067 0.000 0.852 255 G HN 0.266 nan 8.290 nan 0.000 0.487 256 M N 1.104 120.516 119.600 -0.314 0.000 3.287 256 M HA 0.275 4.755 4.480 -0.000 0.000 0.336 256 M C -0.977 174.768 176.300 -0.926 0.000 1.573 256 M CA -0.252 54.774 55.300 -0.458 0.000 0.609 256 M CB 0.578 33.056 32.600 -0.204 0.000 1.421 256 M HN 0.361 nan 8.290 nan 0.000 0.476 257 I N -0.679 119.418 120.570 -0.788 0.000 2.293 257 I HA 0.264 4.434 4.170 -0.000 0.000 0.299 257 I C 0.681 176.623 176.117 -0.292 0.000 1.153 257 I CA 0.550 61.496 61.300 -0.589 0.000 1.302 257 I CB -0.193 37.699 38.000 -0.181 0.000 1.460 257 I HN 0.310 nan 8.210 nan 0.000 0.552 258 S N 2.141 117.662 115.700 -0.298 0.000 1.766 258 S HA -0.020 4.449 4.470 -0.000 0.000 0.211 258 S C 1.367 175.876 174.600 -0.153 0.000 0.790 258 S CA -0.233 57.876 58.200 -0.152 0.000 1.562 258 S CB 0.018 63.150 63.200 -0.113 0.000 1.003 258 S HN 0.602 nan 8.310 nan 0.000 0.425 259 Q N 0.042 119.710 119.800 -0.219 0.000 2.391 259 Q HA 0.368 4.708 4.340 -0.000 0.000 0.243 259 Q C 1.148 177.127 176.000 -0.036 0.000 0.874 259 Q CA 0.433 56.166 55.803 -0.116 0.000 0.950 259 Q CB -0.127 28.562 28.738 -0.083 0.000 1.103 259 Q HN 0.678 nan 8.270 nan 0.000 0.544 260 Y N 2.030 122.230 120.300 -0.166 0.000 2.224 260 Y HA -0.223 4.326 4.550 -0.000 0.000 0.289 260 Y C 1.655 177.356 175.900 -0.332 0.000 1.146 260 Y CA 0.897 58.870 58.100 -0.212 0.000 1.182 260 Y CB -0.116 38.239 38.460 -0.175 0.000 0.983 260 Y HN 0.276 nan 8.280 nan 0.000 0.524 261 N N 0.407 118.926 118.700 -0.302 0.000 2.381 261 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 261 N C -0.361 174.913 175.510 -0.394 0.000 1.025 261 N CA 0.741 53.408 53.050 -0.639 0.000 0.888 261 N CB -0.284 37.486 38.487 -1.195 0.000 0.965 261 N HN 0.095 nan 8.380 nan 0.000 0.438 262 L N 0.921 122.021 121.223 -0.205 0.000 2.309 262 L HA 0.215 4.554 4.340 -0.000 0.000 0.282 262 L C 1.036 177.872 176.870 -0.057 0.000 1.036 262 L CA -0.432 54.354 54.840 -0.090 0.000 0.806 262 L CB 1.454 43.481 42.059 -0.052 0.000 1.220 262 L HN 0.267 nan 8.230 nan 0.000 0.429 263 E N -0.160 120.024 120.200 -0.027 0.000 2.465 263 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 263 E C -0.171 176.425 176.600 -0.006 0.000 1.028 263 E CA 0.075 56.463 56.400 -0.020 0.000 0.899 263 E CB 0.248 29.942 29.700 -0.010 0.000 1.032 263 E HN 0.591 nan 8.360 nan 0.000 0.468 264 N N 0.772 119.471 118.700 -0.001 0.000 2.638 264 N HA -0.025 4.715 4.740 -0.000 0.000 0.220 264 N C -0.359 175.153 175.510 0.003 0.000 1.031 264 N CA 0.079 53.134 53.050 0.008 0.000 1.062 264 N CB 0.014 38.514 38.487 0.022 0.000 1.406 264 N HN -0.050 nan 8.380 nan 0.000 0.495 265 Q N 1.310 121.109 119.800 -0.001 0.000 2.387 265 Q HA -0.136 4.204 4.340 -0.000 0.000 0.342 265 Q C -1.072 174.933 176.000 0.008 0.000 1.318 265 Q CA 0.437 56.239 55.803 -0.003 0.000 0.909 265 Q CB -0.914 27.820 28.738 -0.006 0.000 1.032 265 Q HN 0.519 nan 8.270 nan 0.000 0.308 266 E N -0.018 120.187 120.200 0.009 0.000 2.438 266 E HA 0.234 4.584 4.350 -0.000 0.000 0.261 266 E C 0.812 177.432 176.600 0.032 0.000 1.103 266 E CA 0.622 57.034 56.400 0.020 0.000 0.959 266 E CB 0.479 30.183 29.700 0.006 0.000 0.958 266 E HN 0.535 nan 8.360 nan 0.000 0.447 267 G N 0.421 109.261 108.800 0.066 0.000 2.372 267 G HA2 0.414 4.374 3.960 -0.000 0.000 0.323 267 G HA3 0.414 4.374 3.960 -0.000 0.000 0.323 267 G C -0.787 174.191 174.900 0.129 0.000 1.152 267 G CA -0.529 44.651 45.100 0.133 0.000 0.906 267 G HN 0.264 nan 8.290 nan 0.000 0.460 268 V N 3.586 123.582 119.914 0.136 0.000 2.333 268 V HA 0.184 4.304 4.120 -0.000 0.000 0.274 268 V C 0.380 176.602 176.094 0.213 0.000 1.028 268 V CA -0.532 61.824 62.300 0.094 0.000 0.851 268 V CB 0.868 32.716 31.823 0.042 0.000 1.000 268 V HN 0.828 nan 8.190 nan 0.000 0.456 269 H N 2.499 121.567 119.070 -0.004 0.000 2.525 269 H HA 0.130 4.686 4.556 -0.000 0.000 0.275 269 H C 1.165 176.484 175.328 -0.015 0.000 0.984 269 H CA 0.435 56.479 56.048 -0.006 0.000 1.264 269 H CB 0.035 29.798 29.762 0.001 0.000 1.432 269 H HN 0.478 nan 8.280 nan 0.000 0.549 270 N N 0.641 119.399 118.700 0.097 0.000 2.378 270 N HA 0.097 4.837 4.740 -0.000 0.000 0.243 270 N C 0.820 176.317 175.510 -0.022 0.000 1.137 270 N CA 0.030 53.098 53.050 0.030 0.000 0.862 270 N CB 0.029 38.529 38.487 0.022 0.000 1.116 270 N HN 0.273 nan 8.380 nan 0.000 0.499 271 L N -0.648 120.557 121.223 -0.029 0.000 2.599 271 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 271 L C 1.235 178.016 176.870 -0.149 0.000 1.141 271 L CA 0.396 55.195 54.840 -0.068 0.000 0.877 271 L CB -0.110 41.924 42.059 -0.042 0.000 1.009 271 L HN 0.146 nan 8.230 nan 0.000 0.447 272 S N -0.040 115.537 115.700 -0.205 0.000 2.453 272 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 272 S C 1.485 175.572 174.600 -0.855 0.000 1.005 272 S CA 0.800 58.752 58.200 -0.413 0.000 0.949 272 S CB -0.215 62.808 63.200 -0.295 0.000 0.774 272 S HN 0.512 nan 8.310 nan 0.000 0.510 273 N N 1.501 119.896 118.700 -0.509 0.000 2.453 273 N HA 0.129 4.869 4.740 -0.000 0.000 0.183 273 N C 1.312 176.658 175.510 -0.274 0.000 1.041 273 N CA 0.544 53.373 53.050 -0.369 0.000 0.900 273 N CB -0.294 38.126 38.487 -0.112 0.000 0.961 273 N HN 0.400 nan 8.380 nan 0.000 0.443 274 I N -0.083 120.332 120.570 -0.259 0.000 2.315 274 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 274 I C 1.470 177.498 176.117 -0.148 0.000 1.117 274 I CA 0.844 62.049 61.300 -0.157 0.000 1.404 274 I CB -0.112 37.816 38.000 -0.119 0.000 1.071 274 I HN 0.105 nan 8.210 nan 0.000 0.419 275 I N -0.123 120.321 120.570 -0.209 0.000 2.202 275 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 275 I C 2.355 178.514 176.117 0.071 0.000 1.091 275 I CA 1.769 63.030 61.300 -0.066 0.000 1.368 275 I CB -0.578 37.394 38.000 -0.046 0.000 1.058 275 I HN 0.130 nan 8.210 nan 0.000 0.410 276 Y N 0.709 120.983 120.300 -0.043 0.000 2.109 276 Y HA -0.122 4.428 4.550 -0.000 0.000 0.285 276 Y C 2.085 177.941 175.900 -0.073 0.000 1.131 276 Y CA 0.369 58.441 58.100 -0.046 0.000 1.121 276 Y CB -0.349 38.092 38.460 -0.033 0.000 0.987 276 Y HN -0.039 nan 8.280 nan 0.000 0.495 277 K N 0.893 121.336 120.400 0.071 0.000 2.458 277 K HA 0.048 4.367 4.320 -0.000 0.000 0.194 277 K C -0.108 176.411 176.600 -0.135 0.000 1.024 277 K CA 0.051 56.321 56.287 -0.027 0.000 1.108 277 K CB 0.004 32.498 32.500 -0.011 0.000 0.846 277 K HN 0.208 nan 8.250 nan 0.000 0.518 278 R N 1.147 121.553 120.500 -0.157 0.000 3.225 278 R HA -0.185 4.155 4.340 -0.000 0.000 0.245 278 R C -0.952 175.256 176.300 -0.153 0.000 0.928 278 R CA 0.318 56.286 56.100 -0.220 0.000 0.632 278 R CB -2.483 27.497 30.300 -0.533 0.000 1.038 278 R HN 0.435 nan 8.270 nan 0.000 0.461 279 N N 0.419 119.068 118.700 -0.086 0.000 2.529 279 N HA 0.204 4.944 4.740 -0.000 0.000 0.278 279 N C -0.269 175.229 175.510 -0.021 0.000 1.146 279 N CA -0.692 52.332 53.050 -0.043 0.000 0.980 279 N CB 0.757 39.223 38.487 -0.035 0.000 1.124 279 N HN 0.018 nan 8.380 nan 0.000 0.458 280 R N 3.023 123.521 120.500 -0.003 0.000 2.247 280 R HA 0.352 4.692 4.340 -0.000 0.000 0.329 280 R C -1.068 175.233 176.300 0.002 0.000 1.014 280 R CA -0.437 55.665 56.100 0.002 0.000 0.907 280 R CB 0.140 30.446 30.300 0.009 0.000 1.146 280 R HN 0.621 nan 8.270 nan 0.000 0.499 281 I N 3.707 124.275 120.570 -0.002 0.000 2.337 281 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 281 I C 0.135 176.248 176.117 -0.006 0.000 1.041 281 I CA -0.506 60.791 61.300 -0.005 0.000 1.199 281 I CB 1.377 39.375 38.000 -0.003 0.000 1.370 281 I HN 0.118 nan 8.210 nan 0.000 0.470 282 Q N 5.013 124.812 119.800 -0.002 0.000 2.341 282 Q HA 0.454 4.794 4.340 -0.000 0.000 0.268 282 Q C -0.364 175.670 176.000 0.058 0.000 1.013 282 Q CA -0.501 55.316 55.803 0.024 0.000 0.798 282 Q CB 2.248 31.003 28.738 0.030 0.000 1.253 282 Q HN 0.770 nan 8.270 nan 0.000 0.457 283 G N 3.651 112.478 108.800 0.045 0.000 2.353 283 G HA2 0.517 4.476 3.960 -0.000 0.000 0.284 283 G HA3 0.517 4.476 3.960 -0.000 0.000 0.284 283 G C -0.621 174.345 174.900 0.109 0.000 1.172 283 G CA -0.305 44.806 45.100 0.019 0.000 0.854 283 G HN 0.527 nan 8.290 nan 0.000 0.485 284 F N 1.105 121.033 119.950 -0.037 0.000 2.631 284 F HA 0.830 5.357 4.527 -0.000 0.000 0.328 284 F C -0.897 174.924 175.800 0.036 0.000 1.067 284 F CA -1.615 56.416 58.000 0.052 0.000 0.969 284 F CB 1.785 40.883 39.000 0.164 0.000 1.332 284 F HN 0.328 nan 8.300 nan 0.000 0.490 285 V N 2.481 122.454 119.914 0.099 0.000 2.540 285 V HA 0.192 4.312 4.120 -0.000 0.000 0.302 285 V C 0.690 176.944 176.094 0.266 0.000 1.035 285 V CA -0.591 61.697 62.300 -0.020 0.000 0.873 285 V CB 1.482 33.264 31.823 -0.068 0.000 0.992 285 V HN 0.974 nan 8.190 nan 0.000 0.428 286 V N 4.120 124.126 119.914 0.153 0.000 2.453 286 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 286 V C 2.211 178.149 176.094 -0.259 0.000 1.068 286 V CA 2.907 65.275 62.300 0.112 0.000 1.070 286 V CB 0.154 31.945 31.823 -0.052 0.000 0.664 286 V HN 1.038 nan 8.190 nan 0.000 0.461 287 S N -0.122 115.312 115.700 -0.443 0.000 2.440 287 S HA -0.190 4.280 4.470 -0.000 0.000 0.238 287 S C 1.539 175.964 174.600 -0.292 0.000 1.010 287 S CA 1.512 59.357 58.200 -0.591 0.000 0.972 287 S CB -0.409 62.663 63.200 -0.214 0.000 0.774 287 S HN 0.728 nan 8.310 nan 0.000 0.501 288 D N 0.063 120.350 120.400 -0.188 0.000 2.323 288 D HA 0.063 4.703 4.640 -0.000 0.000 0.209 288 D C 0.472 176.567 176.300 -0.342 0.000 0.973 288 D CA 0.717 54.555 54.000 -0.270 0.000 0.874 288 D CB 0.002 40.556 40.800 -0.411 0.000 0.930 288 D HN 0.447 nan 8.370 nan 0.000 0.521 289 F N -0.768 119.143 119.950 -0.065 0.000 2.654 289 F HA 0.126 4.653 4.527 -0.000 0.000 0.303 289 F C 1.093 176.979 175.800 0.144 0.000 1.099 289 F CA -0.470 57.552 58.000 0.038 0.000 1.270 289 F CB 0.184 39.206 39.000 0.037 0.000 1.024 289 F HN -0.154 nan 8.300 nan 0.000 0.548 290 Y N 1.268 121.656 120.300 0.147 0.000 2.571 290 Y HA -0.151 4.399 4.550 -0.000 0.000 0.294 290 Y C 2.205 178.139 175.900 0.057 0.000 1.141 290 Y CA 0.243 58.358 58.100 0.026 0.000 1.308 290 Y CB -0.943 37.381 38.460 -0.228 0.000 1.002 290 Y HN 0.295 nan 8.280 nan 0.000 0.551 291 D N -0.271 120.309 120.400 0.299 0.000 2.219 291 D HA -0.168 4.472 4.640 -0.000 0.000 0.205 291 D C 1.022 177.522 176.300 0.334 0.000 0.970 291 D CA 0.964 55.183 54.000 0.364 0.000 0.851 291 D CB -0.160 40.809 40.800 0.282 0.000 0.943 291 D HN 0.290 nan 8.370 nan 0.000 0.488 292 K N -0.763 119.845 120.400 0.347 0.000 2.387 292 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 292 K C 1.301 178.098 176.600 0.328 0.000 1.022 292 K CA -0.379 56.102 56.287 0.323 0.000 1.128 292 K CB 0.070 32.786 32.500 0.361 0.000 0.853 292 K HN 0.166 nan 8.250 nan 0.000 0.523 293 Y N 0.994 121.461 120.300 0.277 0.000 2.145 293 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 293 Y C 2.066 178.103 175.900 0.228 0.000 1.145 293 Y CA 1.513 59.787 58.100 0.290 0.000 1.148 293 Y CB 0.176 38.775 38.460 0.230 0.000 0.981 293 Y HN -0.033 nan 8.280 nan 0.000 0.507 294 S N 0.203 115.962 115.700 0.099 0.000 2.469 294 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 294 S C 1.827 176.383 174.600 -0.072 0.000 0.998 294 S CA 1.345 59.525 58.200 -0.033 0.000 0.957 294 S CB -0.254 63.017 63.200 0.117 0.000 0.764 294 S HN 0.432 nan 8.310 nan 0.000 0.514 295 K N 0.157 120.543 120.400 -0.022 0.000 2.166 295 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 295 K C 1.890 178.393 176.600 -0.161 0.000 1.052 295 K CA 0.580 56.849 56.287 -0.030 0.000 0.969 295 K CB -0.176 32.364 32.500 0.067 0.000 0.761 295 K HN 0.349 nan 8.250 nan 0.000 0.459 296 F N 1.838 121.479 119.950 -0.515 0.000 2.084 296 F HA -0.157 4.370 4.527 -0.000 0.000 0.296 296 F C 1.767 177.289 175.800 -0.464 0.000 1.111 296 F CA 0.970 58.427 58.000 -0.904 0.000 1.224 296 F CB -0.703 37.713 39.000 -0.974 0.000 0.991 296 F HN -0.002 nan 8.300 nan 0.000 0.471 297 L N 0.945 121.625 121.223 -0.905 0.000 2.042 297 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 297 L C 2.133 178.646 176.870 -0.595 0.000 1.076 297 L CA 2.072 56.358 54.840 -0.923 0.000 0.749 297 L CB -0.960 40.606 42.059 -0.822 0.000 0.893 297 L HN 0.205 nan 8.230 nan 0.000 0.432 298 E N -2.069 117.900 120.200 -0.385 0.000 2.358 298 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 298 E C 1.661 178.137 176.600 -0.207 0.000 1.010 298 E CA 0.569 56.814 56.400 -0.259 0.000 0.856 298 E CB -0.092 29.525 29.700 -0.138 0.000 0.795 298 E HN 0.551 nan 8.360 nan 0.000 0.504 299 F N -0.153 119.582 119.950 -0.358 0.000 2.123 299 F HA -0.084 4.443 4.527 -0.000 0.000 0.289 299 F C 1.924 177.440 175.800 -0.474 0.000 1.099 299 F CA 1.168 58.988 58.000 -0.301 0.000 1.234 299 F CB -0.405 38.536 39.000 -0.098 0.000 1.034 299 F HN -0.032 nan 8.300 nan 0.000 0.479 300 V N -0.616 119.036 119.914 -0.437 0.000 2.548 300 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 300 V C 2.239 178.038 176.094 -0.491 0.000 1.055 300 V CA 1.710 63.713 62.300 -0.494 0.000 1.065 300 V CB -1.254 30.355 31.823 -0.357 0.000 0.681 300 V HN 0.463 nan 8.190 nan 0.000 0.462 301 L N 0.356 121.288 121.223 -0.484 0.000 2.093 301 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 301 L C 0.308 176.996 176.870 -0.303 0.000 1.085 301 L CA 1.565 56.182 54.840 -0.371 0.000 0.755 301 L CB -1.464 40.343 42.059 -0.419 0.000 0.904 301 L HN 0.315 nan 8.230 nan 0.000 0.435 302 P HA -0.227 nan 4.420 nan 0.000 0.218 302 P C 0.922 178.133 177.300 -0.149 0.000 1.154 302 P CA 1.794 64.733 63.100 -0.267 0.000 0.872 302 P CB -0.223 31.276 31.700 -0.334 0.000 0.790 303 H N -1.283 117.663 119.070 -0.206 0.000 2.415 303 H HA 0.125 4.681 4.556 -0.000 0.000 0.297 303 H C 2.324 177.585 175.328 -0.112 0.000 1.048 303 H CA 0.426 56.369 56.048 -0.175 0.000 1.365 303 H CB -1.080 28.528 29.762 -0.257 0.000 1.421 303 H HN 0.159 nan 8.280 nan 0.000 0.533 304 I N 0.674 121.228 120.570 -0.027 0.000 2.179 304 I HA -0.242 3.927 4.170 -0.000 0.000 0.242 304 I C 2.590 178.718 176.117 0.019 0.000 1.088 304 I CA 1.156 62.461 61.300 0.007 0.000 1.357 304 I CB -0.224 37.768 38.000 -0.013 0.000 1.051 304 I HN 0.076 nan 8.210 nan 0.000 0.409 305 R N 0.535 121.023 120.500 -0.019 0.000 2.127 305 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 305 R C 2.044 178.344 176.300 0.000 0.000 1.134 305 R CA 1.495 57.587 56.100 -0.014 0.000 0.975 305 R CB -0.254 30.028 30.300 -0.029 0.000 0.865 305 R HN 0.457 nan 8.270 nan 0.000 0.447 306 E N -1.317 118.888 120.200 0.008 0.000 2.371 306 E HA -0.012 4.337 4.350 -0.000 0.000 0.194 306 E C 0.933 177.543 176.600 0.016 0.000 1.012 306 E CA 0.501 56.910 56.400 0.014 0.000 0.860 306 E CB 0.428 30.143 29.700 0.026 0.000 0.811 306 E HN 0.552 nan 8.360 nan 0.000 0.502 307 G N 1.064 109.880 108.800 0.026 0.000 2.175 307 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 307 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 307 G C 0.988 175.909 174.900 0.036 0.000 0.982 307 G CA 0.480 45.600 45.100 0.034 0.000 0.641 307 G HN 0.154 nan 8.290 nan 0.000 0.527 308 K N -0.442 119.974 120.400 0.026 0.000 2.148 308 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 308 K C 0.903 177.525 176.600 0.036 0.000 1.050 308 K CA 0.793 57.084 56.287 0.008 0.000 0.942 308 K CB 0.103 32.574 32.500 -0.049 0.000 0.724 308 K HN 0.501 nan 8.250 nan 0.000 0.446 309 I N 1.709 122.316 120.570 0.062 0.000 2.389 309 I HA 0.044 4.213 4.170 -0.000 0.000 0.288 309 I C 0.257 176.444 176.117 0.116 0.000 0.999 309 I CA -0.522 60.827 61.300 0.083 0.000 1.129 309 I CB 1.881 39.911 38.000 0.050 0.000 1.288 309 I HN 0.043 nan 8.210 nan 0.000 0.444 310 T N 2.438 117.105 114.554 0.190 0.000 2.922 310 T HA 0.624 4.973 4.350 -0.000 0.000 0.281 310 T C -0.923 174.001 174.700 0.374 0.000 1.005 310 T CA -0.747 61.506 62.100 0.255 0.000 0.982 310 T CB 2.076 71.070 68.868 0.209 0.000 1.158 310 T HN 0.466 nan 8.240 nan 0.000 0.566 311 Y N -0.935 119.451 120.300 0.143 0.000 2.474 311 Y HA 0.479 5.029 4.550 -0.000 0.000 0.326 311 Y C -1.634 174.343 175.900 0.128 0.000 1.160 311 Y CA -1.174 56.959 58.100 0.055 0.000 1.056 311 Y CB 1.960 40.137 38.460 -0.472 0.000 1.330 311 Y HN 0.667 nan 8.280 nan 0.000 0.447 312 V N 5.130 125.043 119.914 -0.001 0.000 2.384 312 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 312 V C -0.782 175.163 176.094 -0.250 0.000 1.020 312 V CA -0.461 61.811 62.300 -0.047 0.000 0.850 312 V CB 1.651 33.502 31.823 0.046 0.000 0.987 312 V HN 0.705 nan 8.190 nan 0.000 0.436 313 E N 2.584 122.734 120.200 -0.084 0.000 2.277 313 E HA 0.436 4.786 4.350 -0.000 0.000 0.266 313 E C -1.240 175.360 176.600 -0.001 0.000 0.901 313 E CA -0.728 55.645 56.400 -0.046 0.000 0.782 313 E CB 2.254 32.001 29.700 0.079 0.000 1.228 313 E HN 0.565 nan 8.360 nan 0.000 0.424 314 D N 1.997 122.397 120.400 0.001 0.000 2.381 314 D HA 0.277 4.917 4.640 -0.000 0.000 0.235 314 D C -1.229 175.096 176.300 0.041 0.000 1.068 314 D CA -0.424 53.585 54.000 0.016 0.000 0.832 314 D CB 1.459 42.261 40.800 0.004 0.000 1.101 314 D HN 0.095 nan 8.370 nan 0.000 0.515 315 V N 2.074 122.019 119.914 0.052 0.000 2.435 315 V HA 0.704 4.824 4.120 -0.000 0.000 0.290 315 V C 0.471 176.591 176.094 0.043 0.000 1.030 315 V CA -0.994 61.347 62.300 0.069 0.000 0.881 315 V CB 1.242 33.125 31.823 0.101 0.000 0.983 315 V HN 0.641 nan 8.190 nan 0.000 0.445 316 A N 2.795 125.636 122.820 0.035 0.000 2.317 316 A HA 0.708 5.028 4.320 -0.000 0.000 0.327 316 A C -0.636 176.941 177.584 -0.012 0.000 1.178 316 A CA -0.558 51.484 52.037 0.009 0.000 0.817 316 A CB 0.610 19.614 19.000 0.007 0.000 1.189 316 A HN 0.858 nan 8.150 nan 0.000 0.489 317 D N 1.233 121.617 120.400 -0.027 0.000 2.443 317 D HA 0.522 5.162 4.640 -0.000 0.000 0.221 317 D C 0.560 176.813 176.300 -0.078 0.000 1.097 317 D CA 1.597 55.567 54.000 -0.051 0.000 0.865 317 D CB 0.806 41.581 40.800 -0.041 0.000 1.034 317 D HN 1.142 nan 8.370 nan 0.000 0.511 318 G N 0.750 109.488 108.800 -0.104 0.000 2.661 318 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.685 318 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.685 318 G C 0.542 175.363 174.900 -0.132 0.000 1.298 318 G CA -0.911 44.110 45.100 -0.131 0.000 0.855 318 G HN 0.448 nan 8.290 nan 0.000 0.560 319 L N 0.266 121.407 121.223 -0.136 0.000 2.450 319 L HA -0.011 4.328 4.340 -0.000 0.000 0.224 319 L C 2.652 179.539 176.870 0.028 0.000 1.149 319 L CA 1.614 56.415 54.840 -0.066 0.000 0.816 319 L CB -0.302 41.748 42.059 -0.016 0.000 0.932 319 L HN 0.689 nan 8.230 nan 0.000 0.449 320 E N 0.260 120.370 120.200 -0.150 0.000 2.017 320 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 320 E C 1.493 178.083 176.600 -0.017 0.000 0.997 320 E CA 1.098 57.338 56.400 -0.267 0.000 0.804 320 E CB 0.065 29.609 29.700 -0.260 0.000 0.757 320 E HN 0.059 nan 8.360 nan 0.000 0.448 321 K N -0.131 120.257 120.400 -0.020 0.000 2.446 321 K HA 0.311 4.631 4.320 -0.000 0.000 0.203 321 K C 0.847 177.463 176.600 0.028 0.000 1.027 321 K CA 0.291 56.585 56.287 0.011 0.000 1.166 321 K CB 0.837 33.328 32.500 -0.015 0.000 0.869 321 K HN 0.081 nan 8.250 nan 0.000 0.504 322 A N 1.303 124.157 122.820 0.056 0.000 2.030 322 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 322 A C -0.783 176.922 177.584 0.202 0.000 1.164 322 A CA 0.361 52.445 52.037 0.079 0.000 0.697 322 A CB -0.543 18.408 19.000 -0.081 0.000 0.827 322 A HN 0.109 nan 8.150 nan 0.000 0.457 323 P HA -0.169 nan 4.420 nan 0.000 0.215 323 P C 1.388 178.511 177.300 -0.295 0.000 1.157 323 P CA 1.551 64.315 63.100 -0.560 0.000 0.863 323 P CB 0.052 31.293 31.700 -0.765 0.000 0.787 324 E N -0.297 119.848 120.200 -0.092 0.000 2.171 324 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 324 E C 1.849 178.473 176.600 0.041 0.000 0.997 324 E CA 1.568 57.963 56.400 -0.009 0.000 0.810 324 E CB -0.696 29.012 29.700 0.013 0.000 0.738 324 E HN 0.097 nan 8.360 nan 0.000 0.467 325 A N 0.268 123.124 122.820 0.059 0.000 1.897 325 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 325 A C 2.192 179.856 177.584 0.134 0.000 1.181 325 A CA 0.909 53.002 52.037 0.095 0.000 0.620 325 A CB -0.481 18.583 19.000 0.107 0.000 0.821 325 A HN 0.379 nan 8.150 nan 0.000 0.443 326 L N -0.467 120.876 121.223 0.199 0.000 2.240 326 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 326 L C 2.340 179.401 176.870 0.319 0.000 1.106 326 L CA 0.497 55.494 54.840 0.260 0.000 0.793 326 L CB -0.010 42.288 42.059 0.397 0.000 0.927 326 L HN 0.252 nan 8.230 nan 0.000 0.446 327 V N -0.220 119.870 119.914 0.294 0.000 2.270 327 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 327 V C 2.531 178.911 176.094 0.476 0.000 1.043 327 V CA 1.934 64.488 62.300 0.424 0.000 1.014 327 V CB -1.053 30.913 31.823 0.239 0.000 0.645 327 V HN 0.578 nan 8.190 nan 0.000 0.447 328 G N -0.515 108.462 108.800 0.295 0.000 2.527 328 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 328 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 328 G C 1.493 176.484 174.900 0.151 0.000 1.117 328 G CA 0.790 46.044 45.100 0.256 0.000 0.759 328 G HN 0.436 nan 8.290 nan 0.000 0.556 329 L N -0.790 120.415 121.223 -0.029 0.000 2.217 329 L HA 0.299 4.638 4.340 -0.000 0.000 0.211 329 L C 1.712 178.323 176.870 -0.432 0.000 1.107 329 L CA 1.122 55.775 54.840 -0.313 0.000 0.783 329 L CB -0.229 41.496 42.059 -0.556 0.000 0.919 329 L HN 0.192 nan 8.230 nan 0.000 0.442 330 F N -2.264 117.727 119.950 0.068 0.000 2.765 330 F HA 0.133 4.659 4.527 -0.000 0.000 0.302 330 F C 1.779 177.512 175.800 -0.112 0.000 1.111 330 F CA 0.364 58.347 58.000 -0.027 0.000 1.359 330 F CB -0.326 38.641 39.000 -0.055 0.000 1.097 330 F HN 0.196 nan 8.300 nan 0.000 0.577 331 H N -1.224 118.061 119.070 0.357 0.000 2.430 331 H HA 0.457 5.013 4.556 -0.000 0.000 0.297 331 H C 1.466 176.887 175.328 0.154 0.000 1.016 331 H CA 0.566 56.759 56.048 0.242 0.000 1.294 331 H CB 0.285 30.143 29.762 0.159 0.000 1.465 331 H HN -0.021 nan 8.280 nan 0.000 0.547 332 G N 1.075 109.987 108.800 0.187 0.000 2.953 332 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.203 332 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.203 332 G C 0.441 175.390 174.900 0.081 0.000 1.094 332 G CA -0.203 44.956 45.100 0.099 0.000 1.016 332 G HN 0.098 nan 8.290 nan 0.000 0.535 333 K N 0.497 120.946 120.400 0.081 0.000 2.356 333 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 333 K C 1.290 177.906 176.600 0.027 0.000 1.037 333 K CA 0.306 56.626 56.287 0.055 0.000 1.014 333 K CB -0.035 32.506 32.500 0.068 0.000 0.815 333 K HN 0.843 nan 8.250 nan 0.000 0.507 334 N N 1.462 120.172 118.700 0.016 0.000 2.452 334 N HA -0.009 4.731 4.740 -0.000 0.000 0.266 334 N C -0.537 174.963 175.510 -0.017 0.000 1.175 334 N CA -0.006 53.041 53.050 -0.005 0.000 0.945 334 N CB 1.341 39.815 38.487 -0.023 0.000 1.063 334 N HN -0.327 nan 8.380 nan 0.000 0.472 335 V N 2.837 122.738 119.914 -0.022 0.000 2.247 335 V HA 0.443 4.563 4.120 -0.000 0.000 0.262 335 V C 1.112 177.175 176.094 -0.052 0.000 1.096 335 V CA 0.587 62.868 62.300 -0.031 0.000 0.895 335 V CB -0.487 31.322 31.823 -0.024 0.000 1.141 335 V HN 1.128 nan 8.190 nan 0.000 0.478 336 G N 4.157 112.911 108.800 -0.076 0.000 2.601 336 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.224 336 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.224 336 G C -0.147 174.658 174.900 -0.157 0.000 1.171 336 G CA -0.457 44.554 45.100 -0.148 0.000 1.009 336 G HN 0.544 nan 8.290 nan 0.000 0.589 337 K N 1.334 121.599 120.400 -0.224 0.000 2.276 337 K HA 0.460 4.779 4.320 -0.000 0.000 0.285 337 K C -0.168 176.417 176.600 -0.026 0.000 1.062 337 K CA -0.313 55.898 56.287 -0.127 0.000 0.918 337 K CB 1.281 33.692 32.500 -0.148 0.000 1.055 337 K HN 0.500 nan 8.250 nan 0.000 0.477 338 Q N 3.801 123.606 119.800 0.008 0.000 2.472 338 Q HA 0.153 4.493 4.340 -0.000 0.000 0.227 338 Q C -0.978 175.080 176.000 0.097 0.000 1.156 338 Q CA -0.179 55.651 55.803 0.046 0.000 0.924 338 Q CB 0.439 29.198 28.738 0.034 0.000 1.354 338 Q HN 0.383 nan 8.270 nan 0.000 0.525 339 V N 4.298 124.270 119.914 0.098 0.000 2.612 339 V HA 0.701 4.821 4.120 -0.000 0.000 0.301 339 V C -0.873 175.279 176.094 0.096 0.000 1.046 339 V CA -0.616 61.759 62.300 0.126 0.000 0.946 339 V CB 1.823 33.734 31.823 0.147 0.000 1.003 339 V HN 0.467 nan 8.190 nan 0.000 0.459 340 V N 6.233 126.188 119.914 0.069 0.000 2.495 340 V HA 0.459 4.578 4.120 -0.000 0.000 0.298 340 V C -0.097 176.013 176.094 0.025 0.000 1.031 340 V CA -0.676 61.617 62.300 -0.012 0.000 0.871 340 V CB 1.523 33.238 31.823 -0.180 0.000 0.988 340 V HN 0.759 nan 8.190 nan 0.000 0.432 341 V N 6.042 125.957 119.914 0.002 0.000 2.407 341 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 341 V C 0.599 176.577 176.094 -0.195 0.000 1.037 341 V CA 0.376 62.608 62.300 -0.114 0.000 0.900 341 V CB 1.707 33.474 31.823 -0.093 0.000 0.983 341 V HN 0.709 nan 8.190 nan 0.000 0.459 342 V N 6.170 125.925 119.914 -0.265 0.000 2.672 342 V HA 0.478 4.598 4.120 -0.000 0.000 0.242 342 V C 0.843 176.786 176.094 -0.251 0.000 1.059 342 V CA 0.985 63.139 62.300 -0.243 0.000 1.081 342 V CB -0.008 31.667 31.823 -0.246 0.000 0.752 342 V HN 0.979 nan 8.190 nan 0.000 0.472 343 A N 0.085 122.716 122.820 -0.314 0.000 2.408 343 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 343 A C -0.669 176.722 177.584 -0.322 0.000 1.040 343 A CA -0.655 51.218 52.037 -0.273 0.000 0.707 343 A CB 1.191 20.054 19.000 -0.228 0.000 1.235 343 A HN 0.190 nan 8.150 nan 0.000 0.418 344 R N 2.043 122.421 120.500 -0.203 0.000 2.248 344 R HA 0.425 4.765 4.340 -0.000 0.000 0.337 344 R C 0.241 176.493 176.300 -0.081 0.000 1.085 344 R CA 0.472 56.489 56.100 -0.138 0.000 0.934 344 R CB -0.560 29.690 30.300 -0.083 0.000 1.034 344 R HN 0.963 nan 8.270 nan 0.000 0.465 345 E N 0.000 120.166 120.200 -0.056 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.403 56.400 0.004 0.000 0.976 345 E CB 0.000 29.715 29.700 0.025 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440