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 3q4g_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXEHKIRE EXRVLPSIDP QFEIERRVAF IKRKLTEARY KSLVLGISGG DATA SEQUENCE VDSTTCGRLA QLAVEELNQQ HNTTEYQFIA VRLPYGEQKD EDEAQLALSF DATA SEQUENCE IRPTHSVSVN IKAGVDGLHA ASHHALANTG LIPSDPAKVD FIKGNVKARA DATA SEQUENCE RXVAQYEIAG YVGGLVLGTD HSAENITGFY TKFGDGACDL APLFGLNKRQ DATA SEQUENCE VRLLAKTLGA PEQLVYKTPT ADLXXXXXXX XXXXXXNLTY EQIDDFLEGK DATA SEQUENCE AVPAEVSQRL VAIYHATQHK RQPIPTIYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.646 174.600 0.077 0.000 1.055 -2 S CA 0.000 58.240 58.200 0.067 0.000 1.107 -2 S CB 0.000 63.240 63.200 0.067 0.000 0.593 -1 N N 0.210 118.947 118.700 0.063 0.000 2.463 -1 N HA 0.258 4.998 4.740 -0.001 0.000 0.183 -1 N C 0.631 176.181 175.510 0.067 0.000 1.064 -1 N CA 0.705 53.791 53.050 0.060 0.000 0.879 -1 N CB 0.383 38.890 38.487 0.032 0.000 1.148 -1 N HN 0.692 nan 8.380 nan 0.000 0.451 3 H N 2.674 121.711 119.070 -0.055 0.000 2.357 3 H HA 0.101 4.657 4.556 -0.001 0.000 0.301 3 H C 1.975 177.255 175.328 -0.080 0.000 1.082 3 H CA 2.175 58.171 56.048 -0.087 0.000 1.342 3 H CB 0.297 30.025 29.762 -0.056 0.000 1.389 3 H HN 0.001 nan 8.280 nan 0.000 0.511 4 K N 0.229 120.558 120.400 -0.119 0.000 2.032 4 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 4 K C 2.164 178.634 176.600 -0.216 0.000 1.048 4 K CA 1.917 58.106 56.287 -0.164 0.000 0.927 4 K CB -0.191 32.278 32.500 -0.050 0.000 0.712 4 K HN 0.352 nan 8.250 nan 0.000 0.441 5 I N 0.575 120.991 120.570 -0.256 0.000 2.127 5 I HA -0.308 3.861 4.170 -0.001 0.000 0.241 5 I C 2.815 178.808 176.117 -0.206 0.000 1.075 5 I CA 1.373 62.448 61.300 -0.375 0.000 1.334 5 I CB -0.380 37.344 38.000 -0.459 0.000 1.040 5 I HN 0.277 nan 8.210 nan 0.000 0.405 6 R N 0.884 121.257 120.500 -0.211 0.000 2.091 6 R HA -0.194 4.146 4.340 -0.001 0.000 0.238 6 R C 2.233 178.409 176.300 -0.207 0.000 1.136 6 R CA 1.487 57.445 56.100 -0.237 0.000 0.959 6 R CB -0.039 30.051 30.300 -0.350 0.000 0.856 6 R HN 0.307 nan 8.270 nan 0.000 0.437 7 E N 0.914 120.952 120.200 -0.270 0.000 2.051 7 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 7 E C 0.681 177.222 176.600 -0.100 0.000 0.991 7 E CA 0.748 57.016 56.400 -0.220 0.000 0.799 7 E CB -0.244 29.269 29.700 -0.310 0.000 0.748 7 E HN 0.500 nan 8.360 nan 0.000 0.449 11 V N 3.435 123.240 119.914 -0.181 0.000 2.637 11 V HA 0.204 4.324 4.120 -0.001 0.000 0.296 11 V C 1.063 177.095 176.094 -0.104 0.000 1.046 11 V CA 0.084 62.295 62.300 -0.148 0.000 1.066 11 V CB 0.995 32.741 31.823 -0.128 0.000 0.968 11 V HN 0.050 nan 8.190 nan 0.000 0.483 12 L N 7.048 128.223 121.223 -0.080 0.000 2.379 12 L HA 0.356 4.695 4.340 -0.001 0.000 0.269 12 L C -1.069 175.770 176.870 -0.052 0.000 1.084 12 L CA -1.604 53.204 54.840 -0.054 0.000 0.802 12 L CB 1.142 43.184 42.059 -0.029 0.000 1.175 12 L HN 0.442 nan 8.230 nan 0.000 0.448 13 P HA -0.084 nan 4.420 nan 0.000 0.225 13 P C 0.237 177.519 177.300 -0.030 0.000 1.148 13 P CA 0.786 63.861 63.100 -0.041 0.000 0.779 13 P CB 0.503 32.181 31.700 -0.038 0.000 0.780 14 S N -0.676 115.008 115.700 -0.026 0.000 2.537 14 S HA 0.605 5.075 4.470 -0.001 0.000 0.271 14 S C -1.118 173.478 174.600 -0.007 0.000 1.148 14 S CA -0.893 57.297 58.200 -0.017 0.000 0.868 14 S CB 0.634 63.824 63.200 -0.016 0.000 1.115 14 S HN 0.038 nan 8.310 nan 0.000 0.461 15 I N 0.670 121.242 120.570 0.003 0.000 2.740 15 I HA 0.667 4.837 4.170 -0.001 0.000 0.303 15 I C -1.014 175.130 176.117 0.045 0.000 1.044 15 I CA -0.737 60.583 61.300 0.033 0.000 1.064 15 I CB 1.977 39.993 38.000 0.028 0.000 1.249 15 I HN 0.521 nan 8.210 nan 0.000 0.433 16 D N 6.891 127.347 120.400 0.092 0.000 2.380 16 D HA 0.289 4.929 4.640 -0.001 0.000 0.230 16 D C -1.721 174.660 176.300 0.135 0.000 1.154 16 D CA -2.350 51.710 54.000 0.100 0.000 0.859 16 D CB 1.630 42.487 40.800 0.094 0.000 1.045 16 D HN 0.374 nan 8.370 nan 0.000 0.495 17 P HA -0.160 nan 4.420 nan 0.000 0.217 17 P C 1.018 178.344 177.300 0.044 0.000 1.150 17 P CA 1.072 64.196 63.100 0.041 0.000 0.832 17 P CB 0.605 32.315 31.700 0.017 0.000 0.787 18 Q N -1.106 118.734 119.800 0.066 0.000 2.124 18 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 18 Q C 2.014 178.065 176.000 0.085 0.000 0.977 18 Q CA 1.202 57.042 55.803 0.062 0.000 0.850 18 Q CB -1.146 27.630 28.738 0.064 0.000 0.901 18 Q HN 0.259 nan 8.270 nan 0.000 0.429 19 F N 1.355 121.299 119.950 -0.010 0.000 2.146 19 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 19 F C 1.785 177.579 175.800 -0.010 0.000 1.096 19 F CA 1.226 59.220 58.000 -0.010 0.000 1.275 19 F CB 0.028 39.020 39.000 -0.013 0.000 1.008 19 F HN -0.040 nan 8.300 nan 0.000 0.480 20 E N 0.963 121.027 120.200 -0.227 0.000 2.077 20 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 20 E C 2.483 178.936 176.600 -0.246 0.000 0.989 20 E CA 1.662 57.870 56.400 -0.320 0.000 0.800 20 E CB -0.621 29.015 29.700 -0.107 0.000 0.746 20 E HN 0.527 nan 8.360 nan 0.000 0.452 21 I N 1.287 121.776 120.570 -0.134 0.000 2.127 21 I HA -0.299 3.871 4.170 -0.001 0.000 0.241 21 I C 2.368 178.416 176.117 -0.114 0.000 1.075 21 I CA 1.375 62.621 61.300 -0.091 0.000 1.334 21 I CB -0.303 37.673 38.000 -0.040 0.000 1.040 21 I HN 0.109 nan 8.210 nan 0.000 0.405 22 E N 0.731 120.853 120.200 -0.131 0.000 2.038 22 E HA -0.274 4.076 4.350 -0.001 0.000 0.195 22 E C 2.260 178.764 176.600 -0.160 0.000 1.000 22 E CA 1.529 57.861 56.400 -0.114 0.000 0.803 22 E CB -0.303 29.362 29.700 -0.058 0.000 0.750 22 E HN 0.530 nan 8.360 nan 0.000 0.448 23 R N 1.190 121.489 120.500 -0.336 0.000 2.152 23 R HA -0.092 4.248 4.340 -0.001 0.000 0.232 23 R C 1.966 178.186 176.300 -0.134 0.000 1.117 23 R CA 1.308 57.225 56.100 -0.305 0.000 0.981 23 R CB -0.179 29.745 30.300 -0.627 0.000 0.870 23 R HN 0.061 nan 8.270 nan 0.000 0.451 24 R N 0.486 120.911 120.500 -0.125 0.000 2.112 24 R HA 0.093 4.433 4.340 -0.001 0.000 0.216 24 R C 2.351 178.689 176.300 0.063 0.000 1.080 24 R CA 0.785 56.886 56.100 0.002 0.000 0.996 24 R CB -0.103 30.174 30.300 -0.038 0.000 0.902 24 R HN -0.006 nan 8.270 nan 0.000 0.449 25 V N 1.424 121.330 119.914 -0.014 0.000 2.343 25 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 25 V C 2.423 178.506 176.094 -0.019 0.000 1.051 25 V CA 2.112 64.394 62.300 -0.030 0.000 1.036 25 V CB -0.615 31.175 31.823 -0.056 0.000 0.654 25 V HN 0.401 nan 8.190 nan 0.000 0.451 26 A N -0.546 122.271 122.820 -0.005 0.000 1.933 26 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 26 A C 2.094 179.710 177.584 0.053 0.000 1.175 26 A CA 1.952 53.993 52.037 0.007 0.000 0.628 26 A CB -0.684 18.320 19.000 0.007 0.000 0.814 26 A HN 0.551 nan 8.150 nan 0.000 0.444 27 F N 0.899 120.817 119.950 -0.053 0.000 2.102 27 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 27 F C 1.911 177.697 175.800 -0.023 0.000 1.105 27 F CA 1.637 59.618 58.000 -0.032 0.000 1.239 27 F CB -0.369 38.612 39.000 -0.031 0.000 0.991 27 F HN 0.193 nan 8.300 nan 0.000 0.474 28 I N 0.561 121.020 120.570 -0.184 0.000 2.127 28 I HA -0.352 3.818 4.170 -0.001 0.000 0.241 28 I C 2.434 178.421 176.117 -0.217 0.000 1.075 28 I CA 1.715 62.850 61.300 -0.274 0.000 1.334 28 I CB -0.622 37.305 38.000 -0.123 0.000 1.040 28 I HN 0.111 nan 8.210 nan 0.000 0.405 29 K N 0.350 120.669 120.400 -0.135 0.000 2.063 29 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 29 K C 2.284 178.826 176.600 -0.096 0.000 1.048 29 K CA 1.461 57.683 56.287 -0.109 0.000 0.928 29 K CB -0.305 32.138 32.500 -0.094 0.000 0.713 29 K HN 0.268 nan 8.250 nan 0.000 0.442 30 R N 1.260 121.696 120.500 -0.106 0.000 2.092 30 R HA -0.100 4.240 4.340 -0.001 0.000 0.231 30 R C 1.879 178.107 176.300 -0.120 0.000 1.119 30 R CA 1.250 57.302 56.100 -0.079 0.000 0.970 30 R CB 0.169 30.449 30.300 -0.033 0.000 0.864 30 R HN -0.053 nan 8.270 nan 0.000 0.440 31 K N 0.673 120.927 120.400 -0.244 0.000 2.148 31 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 31 K C 2.087 178.620 176.600 -0.112 0.000 1.050 31 K CA 0.924 57.070 56.287 -0.235 0.000 0.942 31 K CB -0.293 31.950 32.500 -0.429 0.000 0.724 31 K HN 0.294 nan 8.250 nan 0.000 0.446 32 L N 0.658 121.841 121.223 -0.068 0.000 2.005 32 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 32 L C 2.372 179.272 176.870 0.050 0.000 1.072 32 L CA 1.437 56.306 54.840 0.048 0.000 0.744 32 L CB -0.719 41.410 42.059 0.117 0.000 0.895 32 L HN 0.161 nan 8.230 nan 0.000 0.433 33 T N -0.582 113.991 114.554 0.032 0.000 2.635 33 T HA -0.257 4.093 4.350 -0.001 0.000 0.267 33 T C 1.684 176.371 174.700 -0.021 0.000 1.040 33 T CA 1.758 63.874 62.100 0.027 0.000 1.156 33 T CB -0.270 68.612 68.868 0.023 0.000 0.863 33 T HN 0.384 nan 8.240 nan 0.000 0.430 34 E N 0.889 121.063 120.200 -0.043 0.000 2.118 34 E HA -0.072 4.278 4.350 -0.001 0.000 0.195 34 E C 2.298 178.832 176.600 -0.109 0.000 0.992 34 E CA 1.044 57.408 56.400 -0.060 0.000 0.804 34 E CB -0.165 29.504 29.700 -0.052 0.000 0.741 34 E HN 0.485 nan 8.360 nan 0.000 0.458 35 A N 0.549 123.276 122.820 -0.154 0.000 2.208 35 A HA -0.002 4.317 4.320 -0.001 0.000 0.209 35 A C 0.634 177.958 177.584 -0.434 0.000 1.161 35 A CA 0.146 51.988 52.037 -0.326 0.000 0.782 35 A CB -0.188 18.590 19.000 -0.371 0.000 0.816 35 A HN 0.183 nan 8.150 nan 0.000 0.477 36 R N -2.437 117.940 120.500 -0.204 0.000 3.641 36 R HA -0.194 4.146 4.340 -0.001 0.000 0.286 36 R C -1.111 175.146 176.300 -0.072 0.000 1.153 36 R CA 0.800 56.823 56.100 -0.129 0.000 0.775 36 R CB -2.444 27.777 30.300 -0.132 0.000 1.215 36 R HN 0.512 nan 8.270 nan 0.000 0.474 37 Y N -0.023 120.266 120.300 -0.017 0.000 2.519 37 Y HA 0.352 4.902 4.550 -0.001 0.000 0.324 37 Y C 1.516 177.382 175.900 -0.057 0.000 1.214 37 Y CA -1.498 56.580 58.100 -0.037 0.000 1.260 37 Y CB 0.768 39.220 38.460 -0.014 0.000 1.311 37 Y HN -0.201 nan 8.280 nan 0.000 0.505 38 K N -0.300 120.133 120.400 0.056 0.000 2.481 38 K HA 0.287 4.606 4.320 -0.001 0.000 0.210 38 K C -0.447 176.163 176.600 0.016 0.000 1.161 38 K CA 0.165 56.334 56.287 -0.196 0.000 1.023 38 K CB 0.865 33.109 32.500 -0.427 0.000 0.971 38 K HN 0.390 nan 8.250 nan 0.000 0.577 39 S N 1.068 116.795 115.700 0.044 0.000 2.513 39 S HA 0.617 5.087 4.470 -0.001 0.000 0.299 39 S C -0.453 174.198 174.600 0.084 0.000 1.087 39 S CA -0.678 57.555 58.200 0.055 0.000 1.012 39 S CB 1.917 65.100 63.200 -0.029 0.000 1.044 39 S HN 0.031 nan 8.310 nan 0.000 0.485 40 L N 2.220 123.541 121.223 0.163 0.000 2.362 40 L HA 0.770 5.110 4.340 -0.001 0.000 0.271 40 L C -1.108 175.921 176.870 0.264 0.000 1.002 40 L CA -0.888 54.071 54.840 0.198 0.000 0.818 40 L CB 1.904 44.097 42.059 0.223 0.000 1.298 40 L HN 0.334 nan 8.230 nan 0.000 0.420 41 V N 3.475 123.490 119.914 0.168 0.000 2.709 41 V HA 0.634 4.753 4.120 -0.001 0.000 0.308 41 V C -0.990 175.206 176.094 0.170 0.000 1.062 41 V CA -0.583 61.786 62.300 0.114 0.000 0.901 41 V CB 2.434 34.238 31.823 -0.030 0.000 1.003 41 V HN 0.497 nan 8.190 nan 0.000 0.425 42 L N 3.507 124.855 121.223 0.209 0.000 2.549 42 L HA 0.843 5.183 4.340 -0.001 0.000 0.259 42 L C 0.067 177.012 176.870 0.125 0.000 0.934 42 L CA 0.061 55.025 54.840 0.207 0.000 0.865 42 L CB 2.068 44.343 42.059 0.360 0.000 1.352 42 L HN 0.737 nan 8.230 nan 0.000 0.410 43 G N 5.167 114.022 108.800 0.092 0.000 2.358 43 G HA2 0.494 4.454 3.960 -0.001 0.000 0.273 43 G HA3 0.494 4.454 3.960 -0.001 0.000 0.273 43 G C -0.516 174.438 174.900 0.090 0.000 1.215 43 G CA -0.320 44.823 45.100 0.072 0.000 0.910 43 G HN 0.417 nan 8.290 nan 0.000 0.467 44 I N 3.272 123.888 120.570 0.076 0.000 2.307 44 I HA 0.145 4.314 4.170 -0.001 0.000 0.289 44 I C 1.290 177.448 176.117 0.069 0.000 1.021 44 I CA -0.549 60.804 61.300 0.088 0.000 1.224 44 I CB 1.022 39.073 38.000 0.085 0.000 1.376 44 I HN 0.584 nan 8.210 nan 0.000 0.470 45 S N 3.240 118.983 115.700 0.071 0.000 2.502 45 S HA 0.237 4.707 4.470 -0.001 0.000 0.215 45 S C 1.341 175.975 174.600 0.057 0.000 1.009 45 S CA 0.435 58.671 58.200 0.061 0.000 0.908 45 S CB 0.678 63.914 63.200 0.060 0.000 0.801 45 S HN 0.952 nan 8.310 nan 0.000 0.505 46 G N 0.560 109.398 108.800 0.064 0.000 2.195 46 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.224 46 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.224 46 G C 0.425 175.354 174.900 0.048 0.000 0.990 46 G CA -0.235 44.900 45.100 0.057 0.000 0.639 46 G HN 1.042 nan 8.290 nan 0.000 0.514 47 G N -0.716 108.114 108.800 0.050 0.000 2.539 47 G HA2 0.538 4.498 3.960 -0.001 0.000 0.258 47 G HA3 0.538 4.498 3.960 -0.001 0.000 0.258 47 G C 1.226 176.149 174.900 0.037 0.000 1.202 47 G CA 0.544 45.669 45.100 0.041 0.000 0.851 47 G HN 0.983 nan 8.290 nan 0.000 0.556 48 V N 0.389 120.313 119.914 0.016 0.000 2.515 48 V HA -0.106 4.013 4.120 -0.001 0.000 0.250 48 V C 2.156 178.270 176.094 0.033 0.000 1.058 48 V CA 2.600 64.898 62.300 -0.002 0.000 1.064 48 V CB -0.462 31.331 31.823 -0.050 0.000 0.675 48 V HN 0.685 nan 8.190 nan 0.000 0.461 49 D N 0.434 120.871 120.400 0.062 0.000 2.097 49 D HA -0.127 4.512 4.640 -0.001 0.000 0.195 49 D C 2.431 178.779 176.300 0.079 0.000 0.989 49 D CA 1.948 56.002 54.000 0.090 0.000 0.827 49 D CB -0.396 40.464 40.800 0.100 0.000 0.966 49 D HN 0.680 nan 8.370 nan 0.000 0.456 50 S N -0.486 115.261 115.700 0.079 0.000 2.436 50 S HA -0.056 4.413 4.470 -0.001 0.000 0.228 50 S C 2.014 176.680 174.600 0.111 0.000 1.014 50 S CA 0.973 59.229 58.200 0.093 0.000 0.950 50 S CB -0.466 62.792 63.200 0.097 0.000 0.784 50 S HN 0.069 nan 8.310 nan 0.000 0.504 51 T N 2.654 117.273 114.554 0.109 0.000 2.684 51 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 51 T C 1.945 176.744 174.700 0.165 0.000 1.036 51 T CA 2.121 64.312 62.100 0.151 0.000 1.148 51 T CB -0.923 68.014 68.868 0.116 0.000 0.863 51 T HN 0.574 nan 8.240 nan 0.000 0.436 52 T N 0.781 115.398 114.554 0.105 0.000 2.732 52 T HA -0.110 4.240 4.350 -0.001 0.000 0.261 52 T C 2.252 176.981 174.700 0.048 0.000 1.040 52 T CA 1.165 63.317 62.100 0.086 0.000 1.145 52 T CB -0.834 68.061 68.868 0.044 0.000 0.866 52 T HN 0.467 nan 8.240 nan 0.000 0.427 53 C N 1.551 120.873 119.300 0.037 0.000 2.413 53 C HA 0.020 4.479 4.460 -0.001 0.000 0.276 53 C C 3.078 178.017 174.990 -0.085 0.000 1.248 53 C CA 0.993 60.008 59.018 -0.005 0.000 1.742 53 C CB -1.522 26.233 27.740 0.025 0.000 2.017 53 C HN 0.700 nan 8.230 nan 0.000 0.481 54 G N 0.049 108.834 108.800 -0.026 0.000 2.446 54 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 54 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 54 G C 1.716 176.491 174.900 -0.207 0.000 1.168 54 G CA 1.144 46.200 45.100 -0.074 0.000 0.771 54 G HN 0.551 nan 8.290 nan 0.000 0.551 55 R N 0.510 120.969 120.500 -0.069 0.000 2.081 55 R HA 0.108 4.447 4.340 -0.001 0.000 0.235 55 R C 2.573 178.775 176.300 -0.163 0.000 1.131 55 R CA 1.066 57.089 56.100 -0.129 0.000 0.960 55 R CB -0.832 29.443 30.300 -0.041 0.000 0.856 55 R HN 0.417 nan 8.270 nan 0.000 0.436 56 L N -0.209 120.935 121.223 -0.132 0.000 2.083 56 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 56 L C 2.484 179.223 176.870 -0.217 0.000 1.083 56 L CA 1.392 56.153 54.840 -0.132 0.000 0.752 56 L CB -0.732 41.278 42.059 -0.082 0.000 0.899 56 L HN 0.313 nan 8.230 nan 0.000 0.433 57 A N -0.320 122.271 122.820 -0.383 0.000 1.883 57 A HA -0.297 4.022 4.320 -0.001 0.000 0.217 57 A C 2.230 179.534 177.584 -0.467 0.000 1.186 57 A CA 1.963 53.653 52.037 -0.579 0.000 0.624 57 A CB -0.566 17.682 19.000 -1.253 0.000 0.822 57 A HN 0.383 nan 8.150 nan 0.000 0.444 58 Q N -0.019 119.524 119.800 -0.428 0.000 2.084 58 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 58 Q C 1.849 177.789 176.000 -0.100 0.000 0.978 58 Q CA 1.676 57.403 55.803 -0.127 0.000 0.844 58 Q CB -0.540 28.176 28.738 -0.036 0.000 0.898 58 Q HN 0.677 nan 8.270 nan 0.000 0.426 59 L N -0.501 120.645 121.223 -0.128 0.000 2.083 59 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 59 L C 2.353 179.169 176.870 -0.091 0.000 1.083 59 L CA 0.953 55.736 54.840 -0.095 0.000 0.752 59 L CB -0.793 41.213 42.059 -0.088 0.000 0.899 59 L HN 0.280 nan 8.230 nan 0.000 0.433 60 A N 0.314 123.068 122.820 -0.110 0.000 1.883 60 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 60 A C 2.341 179.861 177.584 -0.106 0.000 1.186 60 A CA 2.251 54.223 52.037 -0.109 0.000 0.624 60 A CB -0.946 17.983 19.000 -0.118 0.000 0.822 60 A HN 0.321 nan 8.150 nan 0.000 0.444 61 V N -2.260 117.621 119.914 -0.056 0.000 2.379 61 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 61 V C 1.930 178.020 176.094 -0.006 0.000 1.044 61 V CA 2.126 64.429 62.300 0.006 0.000 1.036 61 V CB -1.170 30.736 31.823 0.137 0.000 0.664 61 V HN 0.584 nan 8.190 nan 0.000 0.453 62 E N 0.615 120.807 120.200 -0.013 0.000 2.085 62 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 62 E C 2.293 178.869 176.600 -0.039 0.000 0.994 62 E CA 1.988 58.378 56.400 -0.016 0.000 0.801 62 E CB -0.193 29.491 29.700 -0.027 0.000 0.743 62 E HN 0.768 nan 8.360 nan 0.000 0.453 63 E N 0.492 120.651 120.200 -0.070 0.000 2.072 63 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 63 E C 2.252 178.779 176.600 -0.122 0.000 0.985 63 E CA 0.611 56.959 56.400 -0.087 0.000 0.801 63 E CB -0.028 29.618 29.700 -0.091 0.000 0.750 63 E HN 0.218 nan 8.360 nan 0.000 0.452 64 L N 1.284 122.395 121.223 -0.188 0.000 2.046 64 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 64 L C 2.156 178.973 176.870 -0.087 0.000 1.077 64 L CA 0.794 55.463 54.840 -0.285 0.000 0.747 64 L CB -0.423 41.113 42.059 -0.872 0.000 0.896 64 L HN 0.128 nan 8.230 nan 0.000 0.432 65 N N -0.259 118.438 118.700 -0.006 0.000 2.149 65 N HA -0.242 4.497 4.740 -0.001 0.000 0.188 65 N C 1.840 177.396 175.510 0.076 0.000 1.019 65 N CA 1.275 54.409 53.050 0.140 0.000 0.857 65 N CB -0.205 38.361 38.487 0.132 0.000 0.997 65 N HN 0.340 nan 8.380 nan 0.000 0.426 66 Q N 1.191 120.995 119.800 0.006 0.000 2.049 66 Q HA -0.043 4.297 4.340 -0.001 0.000 0.198 66 Q C 1.825 177.794 176.000 -0.051 0.000 0.971 66 Q CA 1.528 57.321 55.803 -0.017 0.000 0.833 66 Q CB -0.240 28.477 28.738 -0.034 0.000 0.896 66 Q HN 0.398 nan 8.270 nan 0.000 0.434 67 Q N -0.825 118.899 119.800 -0.126 0.000 2.084 67 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 67 Q C 1.477 177.309 176.000 -0.281 0.000 0.978 67 Q CA 1.434 57.085 55.803 -0.254 0.000 0.844 67 Q CB -0.104 28.378 28.738 -0.426 0.000 0.898 67 Q HN 0.601 nan 8.270 nan 0.000 0.426 68 H N 0.128 119.202 119.070 0.006 0.000 2.524 68 H HA 0.150 4.706 4.556 -0.001 0.000 0.280 68 H C -0.276 175.087 175.328 0.058 0.000 1.018 68 H CA 0.045 56.123 56.048 0.050 0.000 1.165 68 H CB -0.044 29.788 29.762 0.117 0.000 1.411 68 H HN 0.307 nan 8.280 nan 0.000 0.569 69 N N 1.277 120.043 118.700 0.109 0.000 2.686 69 N HA -0.193 4.546 4.740 -0.001 0.000 0.261 69 N C -0.156 175.419 175.510 0.107 0.000 1.001 69 N CA 1.159 54.259 53.050 0.083 0.000 0.764 69 N CB -0.626 37.895 38.487 0.057 0.000 0.898 69 N HN 0.372 nan 8.380 nan 0.000 0.544 70 T N -2.450 112.188 114.554 0.140 0.000 2.804 70 T HA 0.703 5.053 4.350 -0.001 0.000 0.290 70 T C 0.582 175.358 174.700 0.127 0.000 1.099 70 T CA 0.088 62.269 62.100 0.135 0.000 1.011 70 T CB 1.460 70.435 68.868 0.178 0.000 1.291 70 T HN 0.210 nan 8.240 nan 0.000 0.523 71 T N -1.462 113.152 114.554 0.099 0.000 3.209 71 T HA 0.321 4.671 4.350 -0.001 0.000 0.295 71 T C 1.077 175.825 174.700 0.079 0.000 0.977 71 T CA -0.071 62.081 62.100 0.088 0.000 0.922 71 T CB 0.167 69.068 68.868 0.055 0.000 1.152 71 T HN 0.626 nan 8.240 nan 0.000 0.527 72 E N 0.680 120.911 120.200 0.052 0.000 2.072 72 E HA 0.012 4.361 4.350 -0.001 0.000 0.190 72 E C -0.453 176.100 176.600 -0.080 0.000 0.982 72 E CA 0.468 56.833 56.400 -0.058 0.000 0.803 72 E CB -0.063 29.527 29.700 -0.183 0.000 0.755 72 E HN 0.640 nan 8.360 nan 0.000 0.453 73 Y N 1.410 121.738 120.300 0.046 0.000 2.597 73 Y HA 0.012 4.561 4.550 -0.001 0.000 0.336 73 Y C 0.205 176.147 175.900 0.071 0.000 1.216 73 Y CA 0.579 58.712 58.100 0.055 0.000 1.463 73 Y CB 0.524 39.016 38.460 0.053 0.000 1.303 73 Y HN 0.108 nan 8.280 nan 0.000 0.576 74 Q N 2.481 122.422 119.800 0.234 0.000 2.438 74 Q HA 0.423 4.763 4.340 -0.001 0.000 0.272 74 Q C -2.194 173.963 176.000 0.261 0.000 0.994 74 Q CA -0.978 54.949 55.803 0.207 0.000 0.887 74 Q CB 1.573 30.441 28.738 0.216 0.000 1.432 74 Q HN 0.526 nan 8.270 nan 0.000 0.392 75 F N 3.087 123.075 119.950 0.063 0.000 2.426 75 F HA 0.614 5.140 4.527 -0.001 0.000 0.348 75 F C -1.677 174.159 175.800 0.059 0.000 1.124 75 F CA -1.554 56.471 58.000 0.042 0.000 1.008 75 F CB 1.041 40.045 39.000 0.008 0.000 1.139 75 F HN 0.582 nan 8.300 nan 0.000 0.452 76 I N 6.414 126.785 120.570 -0.331 0.000 2.307 76 I HA 0.484 4.654 4.170 -0.001 0.000 0.289 76 I C 0.091 175.761 176.117 -0.745 0.000 1.021 76 I CA -0.251 60.805 61.300 -0.406 0.000 1.224 76 I CB 1.119 39.031 38.000 -0.147 0.000 1.376 76 I HN 0.747 nan 8.210 nan 0.000 0.470 77 A N 6.498 128.841 122.820 -0.795 0.000 2.301 77 A HA 0.754 5.073 4.320 -0.001 0.000 0.298 77 A C -0.407 177.040 177.584 -0.228 0.000 1.185 77 A CA -0.441 51.254 52.037 -0.569 0.000 0.830 77 A CB 0.615 19.340 19.000 -0.459 0.000 1.112 77 A HN 0.454 nan 8.150 nan 0.000 0.508 78 V N 4.492 124.337 119.914 -0.115 0.000 2.407 78 V HA 0.325 4.444 4.120 -0.001 0.000 0.291 78 V C 0.283 176.369 176.094 -0.013 0.000 1.018 78 V CA -0.764 61.504 62.300 -0.054 0.000 0.842 78 V CB 1.185 32.989 31.823 -0.032 0.000 0.996 78 V HN 0.942 nan 8.190 nan 0.000 0.426 79 R N 4.099 124.593 120.500 -0.010 0.000 2.543 79 R HA 0.502 4.841 4.340 -0.001 0.000 0.277 79 R C -0.755 175.557 176.300 0.020 0.000 1.074 79 R CA -0.215 55.892 56.100 0.012 0.000 1.076 79 R CB 0.910 31.215 30.300 0.009 0.000 0.993 79 R HN 0.593 nan 8.270 nan 0.000 0.459 80 L N 4.924 126.169 121.223 0.037 0.000 2.551 80 L HA 0.260 4.600 4.340 -0.001 0.000 0.248 80 L C -2.110 174.798 176.870 0.064 0.000 1.509 80 L CA -1.592 53.277 54.840 0.047 0.000 0.842 80 L CB 1.524 43.617 42.059 0.056 0.000 1.087 80 L HN 0.330 nan 8.230 nan 0.000 0.512 81 P HA -0.061 nan 4.420 nan 0.000 0.271 81 P C -1.180 176.182 177.300 0.103 0.000 1.218 81 P CA -0.035 63.107 63.100 0.070 0.000 0.780 81 P CB 0.815 32.535 31.700 0.034 0.000 0.901 82 Y N 2.826 123.131 120.300 0.008 0.000 2.518 82 Y HA 0.441 4.990 4.550 -0.001 0.000 0.344 82 Y C 1.124 177.027 175.900 0.005 0.000 0.982 82 Y CA 1.022 59.125 58.100 0.005 0.000 1.234 82 Y CB -0.106 38.354 38.460 0.000 0.000 1.114 82 Y HN 0.913 nan 8.280 nan 0.000 0.515 83 G N 4.825 113.397 108.800 -0.379 0.000 2.591 83 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.298 83 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.298 83 G C -0.531 174.299 174.900 -0.117 0.000 1.195 83 G CA 0.305 45.221 45.100 -0.306 0.000 0.989 83 G HN 0.570 nan 8.290 nan 0.000 0.551 84 E N 2.045 122.201 120.200 -0.073 0.000 2.081 84 E HA 0.527 4.876 4.350 -0.001 0.000 0.281 84 E C 0.239 176.850 176.600 0.018 0.000 0.986 84 E CA 0.032 56.420 56.400 -0.020 0.000 0.796 84 E CB 1.286 30.977 29.700 -0.015 0.000 1.085 84 E HN 0.512 nan 8.360 nan 0.000 0.398 85 Q N 1.755 121.575 119.800 0.034 0.000 2.375 85 Q HA 0.326 4.665 4.340 -0.001 0.000 0.271 85 Q C -0.469 175.557 176.000 0.044 0.000 1.074 85 Q CA -0.922 54.917 55.803 0.059 0.000 0.808 85 Q CB 2.411 31.204 28.738 0.092 0.000 1.327 85 Q HN 0.092 nan 8.270 nan 0.000 0.441 86 K N 0.545 120.972 120.400 0.044 0.000 2.155 86 K HA 0.127 4.446 4.320 -0.001 0.000 0.237 86 K C -0.513 176.109 176.600 0.038 0.000 1.040 86 K CA 0.409 56.718 56.287 0.037 0.000 0.912 86 K CB 0.400 32.921 32.500 0.034 0.000 1.137 86 K HN 0.621 nan 8.250 nan 0.000 0.498 87 D N -0.534 119.886 120.400 0.034 0.000 3.059 87 D HA -0.155 4.484 4.640 -0.001 0.000 0.208 87 D C 0.663 176.984 176.300 0.035 0.000 1.079 87 D CA 0.970 54.991 54.000 0.035 0.000 0.986 87 D CB -0.787 40.036 40.800 0.039 0.000 1.090 87 D HN 0.686 nan 8.370 nan 0.000 0.428 88 E N 0.665 120.884 120.200 0.032 0.000 2.077 88 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 88 E C 1.159 177.776 176.600 0.029 0.000 0.989 88 E CA 1.461 57.878 56.400 0.029 0.000 0.800 88 E CB 0.106 29.821 29.700 0.024 0.000 0.746 88 E HN 0.357 nan 8.360 nan 0.000 0.452 89 D N 0.678 121.094 120.400 0.027 0.000 2.123 89 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 89 D C 1.870 178.189 176.300 0.032 0.000 0.992 89 D CA 1.129 55.145 54.000 0.027 0.000 0.833 89 D CB -0.298 40.517 40.800 0.025 0.000 0.954 89 D HN 0.399 nan 8.370 nan 0.000 0.455 90 E N 0.721 120.941 120.200 0.033 0.000 2.106 90 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 90 E C 2.114 178.741 176.600 0.045 0.000 0.984 90 E CA 0.968 57.390 56.400 0.036 0.000 0.806 90 E CB -0.055 29.665 29.700 0.034 0.000 0.750 90 E HN 0.206 nan 8.360 nan 0.000 0.458 91 A N 1.274 124.121 122.820 0.044 0.000 1.898 91 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 91 A C 2.147 179.762 177.584 0.051 0.000 1.181 91 A CA 1.073 53.140 52.037 0.050 0.000 0.620 91 A CB -0.225 18.801 19.000 0.043 0.000 0.819 91 A HN 0.075 nan 8.150 nan 0.000 0.442 92 Q N -0.886 118.940 119.800 0.042 0.000 2.119 92 Q HA -0.135 4.205 4.340 -0.001 0.000 0.201 92 Q C 2.086 178.119 176.000 0.055 0.000 0.972 92 Q CA 1.317 57.144 55.803 0.041 0.000 0.847 92 Q CB -0.614 28.142 28.738 0.031 0.000 0.903 92 Q HN 0.583 nan 8.270 nan 0.000 0.433 93 L N 0.647 121.905 121.223 0.057 0.000 2.083 93 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 93 L C 2.075 179.012 176.870 0.111 0.000 1.083 93 L CA 1.999 56.881 54.840 0.070 0.000 0.752 93 L CB -0.770 41.318 42.059 0.048 0.000 0.899 93 L HN 0.122 nan 8.230 nan 0.000 0.433 94 A N -0.633 122.254 122.820 0.111 0.000 1.898 94 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 94 A C 2.241 179.932 177.584 0.179 0.000 1.181 94 A CA 1.817 53.954 52.037 0.167 0.000 0.620 94 A CB -0.827 18.252 19.000 0.131 0.000 0.819 94 A HN 0.477 nan 8.150 nan 0.000 0.442 95 L N 0.533 121.822 121.223 0.110 0.000 2.046 95 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 95 L C 3.035 179.944 176.870 0.065 0.000 1.077 95 L CA 1.674 56.558 54.840 0.073 0.000 0.747 95 L CB -0.581 41.500 42.059 0.037 0.000 0.896 95 L HN 0.624 nan 8.230 nan 0.000 0.432 96 S N -0.263 115.488 115.700 0.085 0.000 2.402 96 S HA -0.221 4.248 4.470 -0.001 0.000 0.229 96 S C 1.891 176.558 174.600 0.112 0.000 1.021 96 S CA 0.995 59.242 58.200 0.078 0.000 0.974 96 S CB -0.725 62.523 63.200 0.079 0.000 0.800 96 S HN 0.433 nan 8.310 nan 0.000 0.484 97 F N 2.215 122.178 119.950 0.023 0.000 2.149 97 F HA 0.300 4.826 4.527 -0.001 0.000 0.294 97 F C 1.860 177.679 175.800 0.031 0.000 1.095 97 F CA 0.437 58.449 58.000 0.021 0.000 1.276 97 F CB -0.416 38.594 39.000 0.016 0.000 1.023 97 F HN 0.121 nan 8.300 nan 0.000 0.480 98 I N 0.480 120.907 120.570 -0.238 0.000 2.286 98 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 98 I C 0.760 176.762 176.117 -0.193 0.000 1.115 98 I CA 1.263 62.392 61.300 -0.285 0.000 1.392 98 I CB -0.450 37.576 38.000 0.043 0.000 1.065 98 I HN 0.093 nan 8.210 nan 0.000 0.418 99 R N -0.304 120.139 120.500 -0.096 0.000 3.205 99 R HA -0.137 4.202 4.340 -0.001 0.000 0.249 99 R C -2.327 173.957 176.300 -0.026 0.000 0.937 99 R CA -0.262 55.801 56.100 -0.063 0.000 0.641 99 R CB -1.799 28.447 30.300 -0.089 0.000 1.114 99 R HN 0.329 nan 8.270 nan 0.000 0.451 100 P HA -0.009 nan 4.420 nan 0.000 0.272 100 P C 0.669 177.919 177.300 -0.083 0.000 1.223 100 P CA -0.026 63.091 63.100 0.028 0.000 0.784 100 P CB 0.742 32.341 31.700 -0.168 0.000 0.923 101 T N 0.468 114.970 114.554 -0.086 0.000 2.665 101 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 101 T C 0.748 175.094 174.700 -0.590 0.000 1.035 101 T CA 1.565 63.488 62.100 -0.296 0.000 1.151 101 T CB -0.512 68.225 68.868 -0.219 0.000 0.862 101 T HN 0.554 nan 8.240 nan 0.000 0.438 102 H N -0.451 118.548 119.070 -0.118 0.000 2.928 102 H HA 0.601 5.156 4.556 -0.001 0.000 0.371 102 H C -0.732 174.477 175.328 -0.198 0.000 1.186 102 H CA -0.824 55.145 56.048 -0.131 0.000 1.134 102 H CB 2.039 31.732 29.762 -0.116 0.000 1.824 102 H HN 0.279 nan 8.280 nan 0.000 0.554 103 S N 0.616 116.305 115.700 -0.018 0.000 2.572 103 S HA 0.582 5.052 4.470 -0.001 0.000 0.274 103 S C -0.506 174.064 174.600 -0.051 0.000 1.150 103 S CA -0.697 57.454 58.200 -0.082 0.000 0.944 103 S CB 1.128 64.279 63.200 -0.082 0.000 1.071 103 S HN 0.573 nan 8.310 nan 0.000 0.479 104 V N -0.233 119.642 119.914 -0.066 0.000 3.113 104 V HA 0.967 5.087 4.120 -0.001 0.000 0.316 104 V C -0.188 175.881 176.094 -0.041 0.000 1.125 104 V CA -0.758 61.511 62.300 -0.053 0.000 1.026 104 V CB 1.553 33.338 31.823 -0.065 0.000 1.080 104 V HN 1.014 nan 8.190 nan 0.000 0.444 105 S N 0.662 116.343 115.700 -0.031 0.000 2.519 105 S HA 0.770 5.239 4.470 -0.001 0.000 0.309 105 S C -1.085 173.505 174.600 -0.017 0.000 1.100 105 S CA -0.431 57.757 58.200 -0.019 0.000 1.059 105 S CB 1.311 64.502 63.200 -0.015 0.000 1.008 105 S HN 0.975 nan 8.310 nan 0.000 0.478 106 V N 6.182 126.093 119.914 -0.005 0.000 2.380 106 V HA 0.407 4.527 4.120 -0.001 0.000 0.286 106 V C -0.101 176.000 176.094 0.011 0.000 1.015 106 V CA -1.055 61.245 62.300 0.001 0.000 0.834 106 V CB 1.406 33.235 31.823 0.010 0.000 1.009 106 V HN 0.875 nan 8.190 nan 0.000 0.428 107 N N 4.579 123.279 118.700 -0.001 0.000 2.411 107 N HA 0.214 4.954 4.740 -0.001 0.000 0.259 107 N C 0.951 176.465 175.510 0.006 0.000 1.103 107 N CA -0.245 52.801 53.050 -0.007 0.000 0.954 107 N CB 1.353 39.817 38.487 -0.038 0.000 1.085 107 N HN 0.795 nan 8.380 nan 0.000 0.485 108 I N 1.106 121.703 120.570 0.044 0.000 3.684 108 I HA 0.058 4.228 4.170 -0.001 0.000 0.304 108 I C 1.828 178.005 176.117 0.100 0.000 1.278 108 I CA 0.054 61.405 61.300 0.086 0.000 1.272 108 I CB 0.099 38.179 38.000 0.134 0.000 1.029 108 I HN 0.375 nan 8.210 nan 0.000 0.458 109 K N 2.345 122.726 120.400 -0.032 0.000 2.032 109 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 109 K C 2.239 178.829 176.600 -0.017 0.000 1.048 109 K CA 1.795 57.971 56.287 -0.184 0.000 0.927 109 K CB -0.143 32.030 32.500 -0.545 0.000 0.712 109 K HN 0.474 nan 8.250 nan 0.000 0.441 110 A N 0.698 123.504 122.820 -0.023 0.000 1.877 110 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 110 A C 2.395 180.005 177.584 0.043 0.000 1.186 110 A CA 1.990 54.030 52.037 0.005 0.000 0.620 110 A CB -1.304 17.693 19.000 -0.006 0.000 0.822 110 A HN 0.567 nan 8.150 nan 0.000 0.443 111 G N -0.820 108.012 108.800 0.053 0.000 2.402 111 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.216 111 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.216 111 G C 1.511 176.466 174.900 0.092 0.000 1.162 111 G CA 1.174 46.313 45.100 0.065 0.000 0.777 111 G HN 0.310 nan 8.290 nan 0.000 0.539 112 V N 1.388 121.380 119.914 0.130 0.000 2.307 112 V HA -0.139 3.981 4.120 -0.001 0.000 0.245 112 V C 2.586 178.789 176.094 0.181 0.000 1.045 112 V CA 2.189 64.583 62.300 0.156 0.000 1.024 112 V CB -0.383 31.576 31.823 0.226 0.000 0.651 112 V HN 0.266 nan 8.190 nan 0.000 0.449 113 D N 0.570 121.088 120.400 0.197 0.000 2.117 113 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 113 D C 2.181 178.558 176.300 0.129 0.000 0.987 113 D CA 1.571 55.681 54.000 0.183 0.000 0.829 113 D CB -0.684 40.196 40.800 0.134 0.000 0.961 113 D HN 0.457 nan 8.370 nan 0.000 0.460 114 G N 0.958 109.813 108.800 0.092 0.000 2.459 114 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 114 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 114 G C 1.782 176.724 174.900 0.071 0.000 1.183 114 G CA 0.483 45.621 45.100 0.062 0.000 0.776 114 G HN 0.251 nan 8.290 nan 0.000 0.552 115 L N -0.534 120.743 121.223 0.090 0.000 2.017 115 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 115 L C 2.682 179.631 176.870 0.132 0.000 1.073 115 L CA 1.523 56.419 54.840 0.094 0.000 0.745 115 L CB -0.621 41.491 42.059 0.087 0.000 0.894 115 L HN 0.284 nan 8.230 nan 0.000 0.432 116 H N 0.316 119.416 119.070 0.049 0.000 2.321 116 H HA -0.144 4.411 4.556 -0.001 0.000 0.300 116 H C 2.097 177.475 175.328 0.083 0.000 1.087 116 H CA 1.587 57.667 56.048 0.054 0.000 1.319 116 H CB -0.041 29.740 29.762 0.032 0.000 1.379 116 H HN 0.273 nan 8.280 nan 0.000 0.501 117 A N 0.817 123.613 122.820 -0.040 0.000 1.902 117 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 117 A C 2.671 180.260 177.584 0.009 0.000 1.181 117 A CA 1.996 53.987 52.037 -0.078 0.000 0.623 117 A CB -1.372 17.613 19.000 -0.025 0.000 0.818 117 A HN 0.618 nan 8.150 nan 0.000 0.443 118 A N -0.719 122.121 122.820 0.033 0.000 1.902 118 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 118 A C 2.471 180.104 177.584 0.083 0.000 1.181 118 A CA 2.127 54.201 52.037 0.060 0.000 0.623 118 A CB -0.865 18.163 19.000 0.046 0.000 0.818 118 A HN 0.450 nan 8.150 nan 0.000 0.443 119 S N -1.497 114.244 115.700 0.067 0.000 2.355 119 S HA -0.152 4.318 4.470 -0.001 0.000 0.222 119 S C 1.996 176.626 174.600 0.051 0.000 1.031 119 S CA 1.067 59.305 58.200 0.063 0.000 0.993 119 S CB -0.563 62.689 63.200 0.086 0.000 0.859 119 S HN 0.763 nan 8.310 nan 0.000 0.453 120 H N 0.287 119.320 119.070 -0.061 0.000 2.387 120 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 120 H C 2.242 177.555 175.328 -0.025 0.000 1.090 120 H CA 2.045 58.045 56.048 -0.080 0.000 1.332 120 H CB -0.267 29.355 29.762 -0.232 0.000 1.386 120 H HN 0.533 nan 8.280 nan 0.000 0.516 121 H N 0.400 119.465 119.070 -0.008 0.000 2.353 121 H HA -0.018 4.537 4.556 -0.001 0.000 0.300 121 H C 2.250 177.534 175.328 -0.073 0.000 1.090 121 H CA 2.038 58.068 56.048 -0.030 0.000 1.327 121 H CB -0.283 29.482 29.762 0.005 0.000 1.383 121 H HN 0.394 nan 8.280 nan 0.000 0.508 122 A N 0.605 123.379 122.820 -0.076 0.000 1.933 122 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 122 A C 2.479 179.960 177.584 -0.171 0.000 1.175 122 A CA 1.503 53.467 52.037 -0.122 0.000 0.628 122 A CB -0.791 18.195 19.000 -0.023 0.000 0.814 122 A HN 0.498 nan 8.150 nan 0.000 0.444 123 L N -1.053 120.063 121.223 -0.178 0.000 2.156 123 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 123 L C 3.060 179.790 176.870 -0.233 0.000 1.095 123 L CA 0.828 55.556 54.840 -0.187 0.000 0.770 123 L CB -0.562 41.391 42.059 -0.178 0.000 0.914 123 L HN 0.445 nan 8.230 nan 0.000 0.439 124 A N 0.786 123.412 122.820 -0.324 0.000 1.902 124 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 124 A C 2.026 179.489 177.584 -0.202 0.000 1.181 124 A CA 1.816 53.686 52.037 -0.280 0.000 0.623 124 A CB -0.518 18.312 19.000 -0.282 0.000 0.818 124 A HN 0.475 nan 8.150 nan 0.000 0.443 125 N N 0.315 118.872 118.700 -0.239 0.000 2.120 125 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 125 N C 1.924 177.365 175.510 -0.115 0.000 1.024 125 N CA 2.177 55.125 53.050 -0.170 0.000 0.852 125 N CB -1.228 37.144 38.487 -0.192 0.000 1.003 125 N HN 0.708 nan 8.380 nan 0.000 0.424 126 T N -2.188 112.295 114.554 -0.118 0.000 2.833 126 T HA 0.014 4.364 4.350 -0.001 0.000 0.269 126 T C 1.598 176.257 174.700 -0.068 0.000 1.054 126 T CA 1.681 63.730 62.100 -0.084 0.000 1.135 126 T CB -0.534 68.284 68.868 -0.084 0.000 0.869 126 T HN 0.408 nan 8.240 nan 0.000 0.466 127 G N 0.797 109.551 108.800 -0.077 0.000 2.159 127 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.256 127 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.256 127 G C 0.734 175.604 174.900 -0.050 0.000 0.977 127 G CA 0.444 45.510 45.100 -0.057 0.000 0.652 127 G HN 0.561 nan 8.290 nan 0.000 0.531 128 L N 0.038 121.226 121.223 -0.059 0.000 2.093 128 L HA 0.171 4.511 4.340 -0.001 0.000 0.208 128 L C 1.911 178.758 176.870 -0.039 0.000 1.085 128 L CA 0.748 55.560 54.840 -0.047 0.000 0.755 128 L CB -0.243 41.786 42.059 -0.049 0.000 0.904 128 L HN 0.346 nan 8.230 nan 0.000 0.435 129 I N 0.895 121.433 120.570 -0.054 0.000 2.683 129 I HA -0.001 4.169 4.170 -0.001 0.000 0.286 129 I C -1.813 174.295 176.117 -0.015 0.000 1.175 129 I CA -1.490 59.790 61.300 -0.034 0.000 1.429 129 I CB -0.115 37.852 38.000 -0.056 0.000 1.371 129 I HN -0.097 nan 8.210 nan 0.000 0.569 130 P HA 0.063 nan 4.420 nan 0.000 0.271 130 P C 0.645 177.951 177.300 0.010 0.000 1.218 130 P CA -0.337 62.766 63.100 0.005 0.000 0.780 130 P CB 0.916 32.623 31.700 0.010 0.000 0.901 131 S N 0.408 116.112 115.700 0.007 0.000 2.368 131 S HA -0.156 4.314 4.470 -0.001 0.000 0.225 131 S C 0.692 175.301 174.600 0.016 0.000 1.030 131 S CA 0.896 59.102 58.200 0.010 0.000 0.999 131 S CB -0.807 62.397 63.200 0.006 0.000 0.844 131 S HN 0.486 nan 8.310 nan 0.000 0.459 132 D N 4.371 124.779 120.400 0.013 0.000 2.371 132 D HA 0.338 4.977 4.640 -0.001 0.000 0.256 132 D C -2.440 173.875 176.300 0.024 0.000 1.193 132 D CA -1.685 52.324 54.000 0.015 0.000 0.881 132 D CB 0.834 41.639 40.800 0.009 0.000 1.143 132 D HN 0.242 nan 8.370 nan 0.000 0.473 133 P HA 0.114 nan 4.420 nan 0.000 0.267 133 P C -0.946 176.380 177.300 0.045 0.000 1.205 133 P CA -0.438 62.688 63.100 0.045 0.000 0.765 133 P CB 1.027 32.754 31.700 0.044 0.000 0.828 134 A N 3.752 126.609 122.820 0.062 0.000 3.202 134 A HA 0.171 4.491 4.320 -0.001 0.000 0.258 134 A C 0.673 178.317 177.584 0.101 0.000 1.572 134 A CA -0.591 51.488 52.037 0.070 0.000 1.241 134 A CB -1.097 17.951 19.000 0.080 0.000 1.127 134 A HN 0.609 nan 8.150 nan 0.000 0.648 135 K N -0.070 120.376 120.400 0.076 0.000 3.689 135 K HA -0.152 4.168 4.320 -0.001 0.000 0.276 135 K C 0.678 177.368 176.600 0.149 0.000 0.932 135 K CA 0.515 56.861 56.287 0.100 0.000 0.758 135 K CB -1.370 31.177 32.500 0.078 0.000 1.500 135 K HN 0.720 nan 8.250 nan 0.000 0.448 136 V N 0.818 120.794 119.914 0.104 0.000 2.392 136 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 136 V C 1.419 177.538 176.094 0.041 0.000 1.059 136 V CA 2.608 64.963 62.300 0.091 0.000 1.051 136 V CB -0.106 31.768 31.823 0.086 0.000 0.658 136 V HN 0.683 nan 8.190 nan 0.000 0.455 137 D N -0.290 120.137 120.400 0.045 0.000 2.144 137 D HA -0.203 4.436 4.640 -0.001 0.000 0.199 137 D C 1.796 178.115 176.300 0.031 0.000 0.984 137 D CA 1.724 55.728 54.000 0.007 0.000 0.834 137 D CB -0.416 40.396 40.800 0.020 0.000 0.955 137 D HN 0.604 nan 8.370 nan 0.000 0.465 138 F N 1.049 120.963 119.950 -0.059 0.000 2.134 138 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 138 F C 1.864 177.628 175.800 -0.060 0.000 1.097 138 F CA 1.024 58.988 58.000 -0.060 0.000 1.264 138 F CB -0.279 38.695 39.000 -0.044 0.000 1.001 138 F HN -0.092 nan 8.300 nan 0.000 0.479 139 I N 0.252 120.730 120.570 -0.153 0.000 2.226 139 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 139 I C 2.566 178.521 176.117 -0.270 0.000 1.100 139 I CA 1.601 62.760 61.300 -0.235 0.000 1.374 139 I CB -0.499 37.482 38.000 -0.032 0.000 1.057 139 I HN 0.092 nan 8.210 nan 0.000 0.413 140 K N 0.877 121.106 120.400 -0.283 0.000 2.097 140 K HA -0.132 4.188 4.320 -0.001 0.000 0.205 140 K C 2.119 178.527 176.600 -0.320 0.000 1.050 140 K CA 1.409 57.457 56.287 -0.399 0.000 0.938 140 K CB -0.316 31.898 32.500 -0.477 0.000 0.718 140 K HN 0.381 nan 8.250 nan 0.000 0.442 141 G N 0.757 109.395 108.800 -0.270 0.000 2.418 141 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 141 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 141 G C 1.080 175.844 174.900 -0.226 0.000 1.158 141 G CA 1.157 46.122 45.100 -0.226 0.000 0.771 141 G HN 0.425 nan 8.290 nan 0.000 0.545 142 N N -0.106 118.406 118.700 -0.314 0.000 2.166 142 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 142 N C 2.212 177.635 175.510 -0.145 0.000 1.019 142 N CA 0.880 53.777 53.050 -0.255 0.000 0.856 142 N CB -0.072 38.196 38.487 -0.364 0.000 0.993 142 N HN 0.173 nan 8.380 nan 0.000 0.426 143 V N 1.798 121.619 119.914 -0.154 0.000 2.287 143 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 143 V C 2.070 178.126 176.094 -0.064 0.000 1.053 143 V CA 1.707 63.953 62.300 -0.089 0.000 1.027 143 V CB -0.462 31.300 31.823 -0.102 0.000 0.646 143 V HN 0.300 nan 8.190 nan 0.000 0.447 144 K N 0.311 120.644 120.400 -0.112 0.000 2.009 144 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 144 K C 2.347 178.938 176.600 -0.016 0.000 1.049 144 K CA 1.660 57.903 56.287 -0.074 0.000 0.929 144 K CB -0.545 31.862 32.500 -0.155 0.000 0.714 144 K HN 0.475 nan 8.250 nan 0.000 0.440 145 A N 1.724 124.529 122.820 -0.026 0.000 1.908 145 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 145 A C 2.080 179.695 177.584 0.051 0.000 1.181 145 A CA 1.511 53.560 52.037 0.019 0.000 0.627 145 A CB -0.447 18.562 19.000 0.016 0.000 0.818 145 A HN 0.240 nan 8.150 nan 0.000 0.445 146 R N -0.605 119.918 120.500 0.039 0.000 2.115 146 R HA 0.010 4.349 4.340 -0.001 0.000 0.230 146 R C 2.392 178.732 176.300 0.067 0.000 1.111 146 R CA 0.993 57.133 56.100 0.066 0.000 0.976 146 R CB -0.405 29.929 30.300 0.057 0.000 0.870 146 R HN 0.511 nan 8.270 nan 0.000 0.445 147 A N 1.503 124.355 122.820 0.053 0.000 1.930 147 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 147 A C 1.170 178.802 177.584 0.080 0.000 1.175 147 A CA 0.667 52.742 52.037 0.064 0.000 0.627 147 A CB -0.185 18.853 19.000 0.064 0.000 0.815 147 A HN 0.151 nan 8.150 nan 0.000 0.443 151 A N 0.023 122.911 122.820 0.114 0.000 1.908 151 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 151 A C 1.905 179.543 177.584 0.090 0.000 1.181 151 A CA 2.635 54.728 52.037 0.094 0.000 0.627 151 A CB -0.479 18.565 19.000 0.074 0.000 0.818 151 A HN 0.685 nan 8.150 nan 0.000 0.445 152 Q N -1.962 117.892 119.800 0.091 0.000 2.084 152 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 152 Q C 1.898 177.883 176.000 -0.024 0.000 0.978 152 Q CA 1.804 57.621 55.803 0.023 0.000 0.844 152 Q CB -0.290 28.450 28.738 0.003 0.000 0.898 152 Q HN 0.831 nan 8.270 nan 0.000 0.426 153 Y N 0.637 120.953 120.300 0.027 0.000 2.352 153 Y HA -0.188 4.362 4.550 -0.001 0.000 0.292 153 Y C 2.291 178.185 175.900 -0.010 0.000 1.136 153 Y CA 1.319 59.424 58.100 0.008 0.000 1.227 153 Y CB 0.121 38.586 38.460 0.008 0.000 0.991 153 Y HN 0.205 nan 8.280 nan 0.000 0.545 154 E N 0.501 120.783 120.200 0.136 0.000 2.047 154 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 154 E C 2.029 178.696 176.600 0.112 0.000 0.987 154 E CA 1.391 57.837 56.400 0.078 0.000 0.799 154 E CB -0.269 29.496 29.700 0.108 0.000 0.752 154 E HN 0.451 nan 8.360 nan 0.000 0.449 155 I N 1.168 121.812 120.570 0.124 0.000 2.208 155 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 155 I C 2.590 178.732 176.117 0.042 0.000 1.097 155 I CA 1.121 62.490 61.300 0.115 0.000 1.363 155 I CB -0.398 37.620 38.000 0.030 0.000 1.051 155 I HN 0.220 nan 8.210 nan 0.000 0.413 156 A N 0.918 123.713 122.820 -0.041 0.000 1.933 156 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 156 A C 2.439 179.946 177.584 -0.129 0.000 1.175 156 A CA 1.763 53.726 52.037 -0.122 0.000 0.628 156 A CB -1.332 17.540 19.000 -0.214 0.000 0.814 156 A HN 0.464 nan 8.150 nan 0.000 0.444 157 G N -1.409 107.340 108.800 -0.084 0.000 2.446 157 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 157 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 157 G C 1.457 176.264 174.900 -0.155 0.000 1.168 157 G CA 1.249 46.268 45.100 -0.136 0.000 0.771 157 G HN 0.503 nan 8.290 nan 0.000 0.551 158 Y N 0.615 120.871 120.300 -0.072 0.000 2.165 158 Y HA -0.107 4.442 4.550 -0.001 0.000 0.286 158 Y C 2.990 178.829 175.900 -0.101 0.000 1.155 158 Y CA 1.538 59.593 58.100 -0.075 0.000 1.164 158 Y CB -0.366 38.053 38.460 -0.068 0.000 0.978 158 Y HN 0.175 nan 8.280 nan 0.000 0.513 159 V N -3.035 116.897 119.914 0.030 0.000 3.647 159 V HA 0.469 4.589 4.120 -0.001 0.000 0.279 159 V C 1.110 177.115 176.094 -0.148 0.000 1.314 159 V CA 0.234 62.502 62.300 -0.053 0.000 1.125 159 V CB -0.457 31.326 31.823 -0.066 0.000 0.907 159 V HN 0.426 nan 8.190 nan 0.000 0.434 160 G N -0.023 108.635 108.800 -0.238 0.000 2.374 160 G HA2 0.157 4.116 3.960 -0.001 0.000 0.289 160 G HA3 0.157 4.116 3.960 -0.001 0.000 0.289 160 G C 0.248 174.685 174.900 -0.773 0.000 1.004 160 G CA 0.333 45.121 45.100 -0.519 0.000 1.292 160 G HN 1.524 nan 8.290 nan 0.000 0.502 161 G N -0.836 107.568 108.800 -0.660 0.000 2.798 161 G HA2 0.782 4.742 3.960 -0.001 0.000 0.286 161 G HA3 0.782 4.742 3.960 -0.001 0.000 0.286 161 G C -0.496 174.242 174.900 -0.270 0.000 1.389 161 G CA -1.268 43.590 45.100 -0.404 0.000 0.894 161 G HN 0.703 nan 8.290 nan 0.000 0.488 162 L N 0.375 121.563 121.223 -0.058 0.000 2.309 162 L HA 0.496 4.835 4.340 -0.001 0.000 0.282 162 L C -0.211 176.603 176.870 -0.093 0.000 1.036 162 L CA -1.076 53.755 54.840 -0.015 0.000 0.806 162 L CB 1.981 44.079 42.059 0.065 0.000 1.220 162 L HN 0.124 nan 8.230 nan 0.000 0.429 163 V N 4.377 124.169 119.914 -0.203 0.000 2.432 163 V HA 0.266 4.386 4.120 -0.001 0.000 0.275 163 V C 0.303 176.353 176.094 -0.072 0.000 1.043 163 V CA -0.380 61.775 62.300 -0.241 0.000 0.925 163 V CB 1.372 32.810 31.823 -0.642 0.000 0.985 163 V HN 0.477 nan 8.190 nan 0.000 0.466 164 L N 4.213 125.431 121.223 -0.009 0.000 2.350 164 L HA 0.668 5.008 4.340 -0.001 0.000 0.275 164 L C 0.910 177.809 176.870 0.048 0.000 1.099 164 L CA 0.143 55.001 54.840 0.030 0.000 0.808 164 L CB 1.058 43.135 42.059 0.030 0.000 1.149 164 L HN 0.754 nan 8.230 nan 0.000 0.442 165 G N -0.655 108.181 108.800 0.060 0.000 2.389 165 G HA2 0.462 4.422 3.960 -0.001 0.000 0.328 165 G HA3 0.462 4.422 3.960 -0.001 0.000 0.328 165 G C 0.451 175.380 174.900 0.047 0.000 1.133 165 G CA -0.040 45.090 45.100 0.050 0.000 0.891 165 G HN 0.664 nan 8.290 nan 0.000 0.485 166 T N -1.661 112.912 114.554 0.031 0.000 3.054 166 T HA 0.174 4.524 4.350 -0.001 0.000 0.255 166 T C 0.086 174.791 174.700 0.009 0.000 1.035 166 T CA -0.244 61.879 62.100 0.039 0.000 0.941 166 T CB 0.227 69.124 68.868 0.049 0.000 1.026 166 T HN 0.284 nan 8.240 nan 0.000 0.533 167 D N 3.002 123.373 120.400 -0.048 0.000 2.382 167 D HA 0.323 4.962 4.640 -0.001 0.000 0.245 167 D C 0.287 176.565 176.300 -0.037 0.000 1.120 167 D CA 0.139 54.051 54.000 -0.147 0.000 0.890 167 D CB 0.966 41.620 40.800 -0.243 0.000 1.201 167 D HN 0.709 nan 8.370 nan 0.000 0.433 168 H N -2.348 116.762 119.070 0.066 0.000 2.858 168 H HA 0.485 5.041 4.556 -0.001 0.000 0.318 168 H C 0.833 176.203 175.328 0.071 0.000 1.419 168 H CA -0.885 55.195 56.048 0.054 0.000 1.373 168 H CB 0.302 30.064 29.762 0.000 0.000 1.915 168 H HN 0.050 nan 8.280 nan 0.000 0.704 169 S N -0.685 115.134 115.700 0.199 0.000 2.423 169 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 169 S C 2.062 176.787 174.600 0.208 0.000 1.014 169 S CA 0.876 59.129 58.200 0.088 0.000 0.965 169 S CB -0.501 62.580 63.200 -0.199 0.000 0.785 169 S HN 0.726 nan 8.310 nan 0.000 0.495 170 A N 1.453 124.510 122.820 0.394 0.000 1.968 170 A HA -0.022 4.298 4.320 -0.001 0.000 0.217 170 A C 1.960 179.674 177.584 0.217 0.000 1.169 170 A CA 1.029 53.249 52.037 0.305 0.000 0.638 170 A CB -0.312 18.891 19.000 0.338 0.000 0.812 170 A HN 0.475 nan 8.150 nan 0.000 0.446 171 E N -0.244 120.031 120.200 0.125 0.000 2.112 171 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 171 E C 2.000 178.696 176.600 0.160 0.000 0.979 171 E CA 0.728 57.167 56.400 0.065 0.000 0.814 171 E CB -0.118 29.496 29.700 -0.144 0.000 0.762 171 E HN 0.612 nan 8.360 nan 0.000 0.460 172 N N 1.565 120.354 118.700 0.149 0.000 2.058 172 N HA -0.182 4.558 4.740 -0.001 0.000 0.191 172 N C 1.837 177.472 175.510 0.210 0.000 1.037 172 N CA 1.134 54.319 53.050 0.225 0.000 0.848 172 N CB -0.200 38.457 38.487 0.284 0.000 1.021 172 N HN 0.204 nan 8.380 nan 0.000 0.422 173 I N 0.797 121.471 120.570 0.173 0.000 2.361 173 I HA -0.227 3.943 4.170 -0.001 0.000 0.251 173 I C 1.464 177.591 176.117 0.017 0.000 1.133 173 I CA 1.699 63.094 61.300 0.158 0.000 1.413 173 I CB -0.284 37.803 38.000 0.145 0.000 1.073 173 I HN 0.354 nan 8.210 nan 0.000 0.424 174 T N -2.547 111.938 114.554 -0.115 0.000 3.081 174 T HA 0.204 4.554 4.350 -0.001 0.000 0.250 174 T C 1.482 176.011 174.700 -0.285 0.000 1.100 174 T CA 0.402 62.257 62.100 -0.408 0.000 1.038 174 T CB 0.090 68.351 68.868 -1.012 0.000 0.962 174 T HN 0.533 nan 8.240 nan 0.000 0.516 175 G N 1.617 110.389 108.800 -0.046 0.000 2.225 175 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.267 175 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.267 175 G C -0.090 174.848 174.900 0.063 0.000 1.024 175 G CA -0.148 44.910 45.100 -0.071 0.000 0.784 175 G HN 0.500 nan 8.290 nan 0.000 0.507 176 F N 1.117 121.105 119.950 0.064 0.000 2.661 176 F HA 0.515 5.042 4.527 -0.001 0.000 0.356 176 F C 0.792 176.711 175.800 0.198 0.000 1.244 176 F CA -0.963 57.089 58.000 0.086 0.000 1.290 176 F CB -1.501 37.573 39.000 0.123 0.000 1.677 176 F HN 0.477 nan 8.300 nan 0.000 0.649 177 Y N -2.707 117.703 120.300 0.184 0.000 2.814 177 Y HA 0.477 5.027 4.550 -0.001 0.000 0.348 177 Y C -1.054 174.878 175.900 0.053 0.000 1.245 177 Y CA -1.675 56.477 58.100 0.087 0.000 1.086 177 Y CB 0.426 38.917 38.460 0.050 0.000 1.373 177 Y HN -0.176 nan 8.280 nan 0.000 0.451 178 T N 2.299 116.959 114.554 0.176 0.000 2.744 178 T HA 0.254 4.604 4.350 -0.001 0.000 0.291 178 T C -0.481 174.266 174.700 0.077 0.000 0.957 178 T CA -0.773 61.350 62.100 0.039 0.000 1.002 178 T CB 0.672 69.558 68.868 0.030 0.000 0.919 178 T HN 0.629 nan 8.240 nan 0.000 0.468 179 K N 3.036 123.375 120.400 -0.102 0.000 2.430 179 K HA 0.012 4.332 4.320 -0.001 0.000 0.280 179 K C -0.326 176.189 176.600 -0.143 0.000 1.063 179 K CA 0.147 56.286 56.287 -0.246 0.000 1.071 179 K CB -0.263 32.028 32.500 -0.348 0.000 0.899 179 K HN 0.564 nan 8.250 nan 0.000 0.473 180 F N 0.874 120.892 119.950 0.112 0.000 2.953 180 F HA -0.244 4.283 4.527 -0.001 0.000 0.292 180 F C 0.832 176.667 175.800 0.059 0.000 0.747 180 F CA 0.963 59.000 58.000 0.062 0.000 1.222 180 F CB -2.001 37.015 39.000 0.027 0.000 1.457 180 F HN 0.748 nan 8.300 nan 0.000 0.383 181 G N 0.479 109.404 108.800 0.208 0.000 3.157 181 G HA2 0.259 4.219 3.960 -0.001 0.000 0.206 181 G HA3 0.259 4.219 3.960 -0.001 0.000 0.206 181 G C 0.935 175.930 174.900 0.159 0.000 1.903 181 G CA 0.371 45.566 45.100 0.158 0.000 0.771 181 G HN 0.245 nan 8.290 nan 0.000 0.750 182 D N 0.667 121.153 120.400 0.142 0.000 2.218 182 D HA -0.006 4.633 4.640 -0.001 0.000 0.204 182 D C 2.102 178.446 176.300 0.074 0.000 0.976 182 D CA 1.171 55.240 54.000 0.116 0.000 0.853 182 D CB -0.940 39.922 40.800 0.104 0.000 0.939 182 D HN 0.404 nan 8.370 nan 0.000 0.481 183 G N -0.102 108.755 108.800 0.094 0.000 2.848 183 G HA2 0.254 4.213 3.960 -0.001 0.000 0.208 183 G HA3 0.254 4.213 3.960 -0.001 0.000 0.208 183 G C 0.547 175.446 174.900 -0.003 0.000 1.152 183 G CA 0.301 45.333 45.100 -0.115 0.000 0.789 183 G HN 0.569 nan 8.290 nan 0.000 0.531 184 A N -0.293 122.599 122.820 0.120 0.000 2.292 184 A HA 0.716 5.035 4.320 -0.001 0.000 0.319 184 A C 0.046 177.774 177.584 0.240 0.000 1.206 184 A CA -0.064 52.086 52.037 0.188 0.000 0.835 184 A CB 0.430 19.575 19.000 0.242 0.000 1.164 184 A HN 1.062 nan 8.150 nan 0.000 0.505 185 C N -0.093 119.355 119.300 0.248 0.000 3.211 185 C HA 0.589 5.048 4.460 -0.001 0.000 0.350 185 C C -0.056 175.079 174.990 0.243 0.000 1.413 185 C CA -0.524 58.651 59.018 0.261 0.000 1.203 185 C CB 0.586 28.403 27.740 0.128 0.000 1.506 185 C HN 0.683 nan 8.230 nan 0.000 0.448 186 D N 0.746 121.249 120.400 0.171 0.000 2.346 186 D HA 0.276 4.916 4.640 -0.001 0.000 0.206 186 D C 0.351 176.716 176.300 0.108 0.000 1.001 186 D CA 1.195 55.282 54.000 0.146 0.000 0.871 186 D CB 0.465 41.332 40.800 0.111 0.000 0.943 186 D HN 0.768 nan 8.370 nan 0.000 0.518 187 L N -3.228 118.061 121.223 0.110 0.000 2.643 187 L HA 0.700 5.040 4.340 -0.001 0.000 0.257 187 L C -1.880 175.106 176.870 0.194 0.000 0.922 187 L CA -1.162 53.781 54.840 0.172 0.000 0.909 187 L CB 1.993 44.094 42.059 0.071 0.000 1.424 187 L HN -0.292 nan 8.230 nan 0.000 0.422 188 A N 3.122 126.089 122.820 0.244 0.000 2.644 188 A HA 0.789 5.108 4.320 -0.001 0.000 0.343 188 A C -2.142 175.565 177.584 0.205 0.000 1.324 188 A CA -1.355 50.783 52.037 0.168 0.000 0.846 188 A CB 0.370 19.415 19.000 0.074 0.000 1.128 188 A HN 0.696 nan 8.150 nan 0.000 0.484 189 P HA -0.042 nan 4.420 nan 0.000 0.226 189 P C 0.921 178.270 177.300 0.083 0.000 1.153 189 P CA 0.718 63.942 63.100 0.207 0.000 0.777 189 P CB 0.218 32.045 31.700 0.212 0.000 0.794 190 L N -2.931 118.353 121.223 0.102 0.000 2.585 190 L HA 0.184 4.523 4.340 -0.001 0.000 0.226 190 L C 0.924 177.860 176.870 0.109 0.000 1.113 190 L CA -0.468 54.425 54.840 0.089 0.000 0.876 190 L CB -0.383 41.748 42.059 0.121 0.000 1.072 190 L HN -0.047 nan 8.230 nan 0.000 0.468 191 F N 1.337 121.282 119.950 -0.010 0.000 2.572 191 F HA 0.367 4.894 4.527 -0.001 0.000 0.370 191 F C 1.269 177.046 175.800 -0.038 0.000 1.103 191 F CA 1.017 59.007 58.000 -0.016 0.000 1.286 191 F CB 0.742 39.713 39.000 -0.048 0.000 1.105 191 F HN 0.126 nan 8.300 nan 0.000 0.583 192 G N 4.728 112.958 108.800 -0.950 0.000 2.213 192 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.226 192 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.226 192 G C -0.348 174.354 174.900 -0.331 0.000 0.992 192 G CA -0.017 44.686 45.100 -0.663 0.000 0.632 192 G HN 0.720 nan 8.290 nan 0.000 0.511 193 L N 1.749 122.836 121.223 -0.226 0.000 2.334 193 L HA 0.555 4.895 4.340 -0.001 0.000 0.275 193 L C 0.678 177.445 176.870 -0.172 0.000 1.036 193 L CA -1.046 53.699 54.840 -0.159 0.000 0.807 193 L CB 1.326 43.315 42.059 -0.117 0.000 1.231 193 L HN 0.431 nan 8.230 nan 0.000 0.438 194 N N 1.288 119.878 118.700 -0.184 0.000 2.495 194 N HA 0.151 4.891 4.740 -0.001 0.000 0.294 194 N C 0.455 175.697 175.510 -0.446 0.000 1.276 194 N CA -0.631 52.286 53.050 -0.221 0.000 0.973 194 N CB 0.578 39.008 38.487 -0.096 0.000 1.143 194 N HN 0.507 nan 8.380 nan 0.000 0.589 195 K N -0.167 119.987 120.400 -0.411 0.000 2.001 195 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 195 K C 2.020 178.475 176.600 -0.241 0.000 1.048 195 K CA 1.402 57.431 56.287 -0.430 0.000 0.932 195 K CB -0.164 32.243 32.500 -0.156 0.000 0.715 195 K HN 0.654 nan 8.250 nan 0.000 0.437 196 R N 0.426 120.847 120.500 -0.130 0.000 2.120 196 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 196 R C 2.056 178.298 176.300 -0.095 0.000 1.123 196 R CA 1.640 57.691 56.100 -0.082 0.000 0.975 196 R CB -0.429 29.854 30.300 -0.029 0.000 0.866 196 R HN 0.320 nan 8.270 nan 0.000 0.446 197 Q N 0.849 120.578 119.800 -0.117 0.000 2.119 197 Q HA -0.053 4.287 4.340 -0.001 0.000 0.201 197 Q C 2.267 178.199 176.000 -0.113 0.000 0.972 197 Q CA 1.523 57.265 55.803 -0.102 0.000 0.847 197 Q CB 0.058 28.735 28.738 -0.101 0.000 0.903 197 Q HN 0.195 nan 8.270 nan 0.000 0.433 198 V N 0.871 120.686 119.914 -0.165 0.000 2.343 198 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 198 V C 2.323 178.353 176.094 -0.107 0.000 1.051 198 V CA 1.921 64.145 62.300 -0.127 0.000 1.036 198 V CB -0.492 31.243 31.823 -0.147 0.000 0.654 198 V HN 0.303 nan 8.190 nan 0.000 0.451 199 R N -0.442 119.980 120.500 -0.130 0.000 2.081 199 R HA -0.187 4.152 4.340 -0.001 0.000 0.235 199 R C 2.263 178.479 176.300 -0.139 0.000 1.131 199 R CA 1.782 57.792 56.100 -0.150 0.000 0.960 199 R CB -0.373 29.836 30.300 -0.152 0.000 0.856 199 R HN 0.430 nan 8.270 nan 0.000 0.436 200 L N 0.800 121.966 121.223 -0.095 0.000 2.046 200 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 200 L C 1.921 178.756 176.870 -0.059 0.000 1.077 200 L CA 1.559 56.358 54.840 -0.067 0.000 0.747 200 L CB -0.555 41.479 42.059 -0.042 0.000 0.896 200 L HN 0.203 nan 8.230 nan 0.000 0.432 201 L N -0.292 120.898 121.223 -0.056 0.000 2.042 201 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 201 L C 2.627 179.478 176.870 -0.032 0.000 1.076 201 L CA 1.986 56.804 54.840 -0.036 0.000 0.749 201 L CB -1.173 40.866 42.059 -0.034 0.000 0.893 201 L HN 0.359 nan 8.230 nan 0.000 0.432 202 A N -1.143 121.639 122.820 -0.063 0.000 1.902 202 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 202 A C 2.379 179.885 177.584 -0.129 0.000 1.181 202 A CA 1.746 53.730 52.037 -0.088 0.000 0.623 202 A CB -0.423 18.491 19.000 -0.144 0.000 0.818 202 A HN 0.352 nan 8.150 nan 0.000 0.443 203 K N -0.901 119.416 120.400 -0.137 0.000 2.009 203 K HA -0.127 4.193 4.320 -0.001 0.000 0.210 203 K C 2.138 178.704 176.600 -0.057 0.000 1.049 203 K CA 1.908 58.124 56.287 -0.118 0.000 0.929 203 K CB -0.518 31.926 32.500 -0.093 0.000 0.714 203 K HN 0.535 nan 8.250 nan 0.000 0.440 204 T N 2.106 116.643 114.554 -0.029 0.000 2.759 204 T HA -0.111 4.239 4.350 -0.001 0.000 0.269 204 T C 1.789 176.507 174.700 0.031 0.000 1.042 204 T CA 0.998 63.099 62.100 0.002 0.000 1.140 204 T CB -0.137 68.734 68.868 0.005 0.000 0.864 204 T HN 0.135 nan 8.240 nan 0.000 0.455 205 L N 0.434 121.688 121.223 0.053 0.000 2.465 205 L HA 0.163 4.503 4.340 -0.001 0.000 0.224 205 L C 1.958 178.969 176.870 0.235 0.000 1.145 205 L CA 0.621 55.554 54.840 0.154 0.000 0.834 205 L CB -0.561 41.641 42.059 0.238 0.000 0.944 205 L HN 0.532 nan 8.230 nan 0.000 0.451 206 G N -0.314 108.529 108.800 0.072 0.000 2.132 206 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.234 206 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.234 206 G C 0.348 175.107 174.900 -0.235 0.000 0.989 206 G CA -0.104 45.017 45.100 0.034 0.000 0.676 206 G HN 0.503 nan 8.290 nan 0.000 0.522 207 A N 0.442 122.875 122.820 -0.644 0.000 2.498 207 A HA 0.625 4.945 4.320 -0.001 0.000 0.239 207 A C -1.122 176.106 177.584 -0.592 0.000 1.068 207 A CA -0.463 50.801 52.037 -1.288 0.000 0.766 207 A CB 0.073 18.464 19.000 -1.016 0.000 1.003 207 A HN 0.219 nan 8.150 nan 0.000 0.497 208 P HA 0.033 nan 4.420 nan 0.000 0.265 208 P C 0.451 177.651 177.300 -0.167 0.000 1.187 208 P CA 0.163 63.137 63.100 -0.210 0.000 0.766 208 P CB 0.427 32.048 31.700 -0.132 0.000 0.820 209 E N 1.272 121.435 120.200 -0.063 0.000 2.204 209 E HA -0.264 4.086 4.350 -0.001 0.000 0.195 209 E C 1.707 178.348 176.600 0.067 0.000 0.990 209 E CA 0.895 57.312 56.400 0.027 0.000 0.821 209 E CB 0.015 29.819 29.700 0.173 0.000 0.750 209 E HN 0.563 nan 8.360 nan 0.000 0.477 210 Q N 0.413 120.230 119.800 0.027 0.000 2.170 210 Q HA -0.151 4.189 4.340 -0.001 0.000 0.203 210 Q C 2.021 178.020 176.000 -0.003 0.000 0.976 210 Q CA 0.936 56.761 55.803 0.037 0.000 0.858 210 Q CB 0.134 28.885 28.738 0.021 0.000 0.907 210 Q HN 0.304 nan 8.270 nan 0.000 0.433 211 L N -0.834 120.347 121.223 -0.070 0.000 2.095 211 L HA -0.094 4.245 4.340 -0.001 0.000 0.204 211 L C 2.294 179.068 176.870 -0.160 0.000 1.080 211 L CA 0.381 55.163 54.840 -0.097 0.000 0.759 211 L CB -0.300 41.678 42.059 -0.134 0.000 0.914 211 L HN 0.093 nan 8.230 nan 0.000 0.439 212 V N -0.907 118.843 119.914 -0.274 0.000 2.392 212 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 212 V C 1.518 177.260 176.094 -0.587 0.000 1.059 212 V CA 1.803 63.805 62.300 -0.497 0.000 1.051 212 V CB -0.619 30.759 31.823 -0.740 0.000 0.658 212 V HN 0.390 nan 8.190 nan 0.000 0.455 213 Y N -0.723 119.548 120.300 -0.049 0.000 2.555 213 Y HA 0.387 4.937 4.550 -0.001 0.000 0.259 213 Y C 0.973 176.857 175.900 -0.028 0.000 1.179 213 Y CA -1.334 56.744 58.100 -0.037 0.000 1.230 213 Y CB -0.215 38.228 38.460 -0.029 0.000 1.146 213 Y HN 0.063 nan 8.280 nan 0.000 0.526 214 K N 1.472 121.897 120.400 0.042 0.000 2.491 214 K HA -0.025 4.294 4.320 -0.001 0.000 0.279 214 K C 0.236 176.853 176.600 0.028 0.000 1.026 214 K CA 0.455 56.762 56.287 0.033 0.000 1.070 214 K CB 0.243 32.746 32.500 0.006 0.000 0.887 214 K HN 0.063 nan 8.250 nan 0.000 0.481 215 T N 6.008 120.587 114.554 0.043 0.000 2.856 215 T HA 0.378 4.727 4.350 -0.001 0.000 0.292 215 T C -2.263 172.459 174.700 0.038 0.000 0.980 215 T CA -1.991 60.133 62.100 0.039 0.000 1.091 215 T CB 0.542 69.448 68.868 0.064 0.000 0.936 215 T HN 0.495 nan 8.240 nan 0.000 0.503 216 P HA 0.239 nan 4.420 nan 0.000 0.267 216 P C 0.393 177.744 177.300 0.087 0.000 1.201 216 P CA 0.185 63.321 63.100 0.060 0.000 0.775 216 P CB 0.348 32.103 31.700 0.092 0.000 0.854 217 T N -0.970 113.629 114.554 0.075 0.000 3.145 217 T HA 0.507 4.857 4.350 -0.001 0.000 0.255 217 T C 0.579 175.309 174.700 0.050 0.000 1.039 217 T CA -0.044 62.091 62.100 0.058 0.000 0.928 217 T CB -0.075 68.819 68.868 0.045 0.000 1.029 217 T HN 0.526 nan 8.240 nan 0.000 0.554 218 A N 0.801 123.664 122.820 0.072 0.000 2.317 218 A HA 0.571 4.890 4.320 -0.001 0.000 0.327 218 A C 1.022 178.619 177.584 0.022 0.000 1.178 218 A CA -0.183 51.865 52.037 0.019 0.000 0.817 218 A CB 0.695 19.697 19.000 0.004 0.000 1.189 218 A HN 0.233 nan 8.150 nan 0.000 0.489 219 D N 2.032 122.400 120.400 -0.053 0.000 2.088 219 D HA -0.066 4.574 4.640 -0.001 0.000 0.191 219 D C 0.842 177.116 176.300 -0.044 0.000 0.992 219 D CA 1.902 55.877 54.000 -0.042 0.000 0.831 219 D CB -0.164 40.594 40.800 -0.070 0.000 0.973 219 D HN 0.821 nan 8.370 nan 0.000 0.447 235 L N 2.356 123.550 121.223 -0.047 0.000 2.514 235 L HA 0.094 4.433 4.340 -0.001 0.000 0.280 235 L C 1.125 177.926 176.870 -0.114 0.000 1.223 235 L CA 0.692 55.490 54.840 -0.071 0.000 0.864 235 L CB 0.518 42.526 42.059 -0.084 0.000 1.118 235 L HN 0.177 nan 8.230 nan 0.000 0.494 236 T N -1.292 113.198 114.554 -0.107 0.000 2.950 236 T HA 0.317 4.666 4.350 -0.001 0.000 0.288 236 T C 0.977 175.605 174.700 -0.120 0.000 1.035 236 T CA -0.618 61.386 62.100 -0.159 0.000 1.028 236 T CB 0.864 69.702 68.868 -0.050 0.000 1.109 236 T HN 0.347 nan 8.240 nan 0.000 0.514 237 Y N 0.569 120.909 120.300 0.066 0.000 2.207 237 Y HA -0.033 4.516 4.550 -0.001 0.000 0.287 237 Y C 2.568 178.497 175.900 0.050 0.000 1.156 237 Y CA 1.627 59.768 58.100 0.067 0.000 1.182 237 Y CB -0.818 37.688 38.460 0.077 0.000 0.979 237 Y HN 0.705 nan 8.280 nan 0.000 0.521 238 E N -0.097 120.214 120.200 0.186 0.000 2.110 238 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 238 E C 2.126 178.780 176.600 0.090 0.000 0.988 238 E CA 1.394 57.865 56.400 0.119 0.000 0.804 238 E CB -0.270 29.485 29.700 0.092 0.000 0.745 238 E HN 0.555 nan 8.360 nan 0.000 0.458 239 Q N -0.082 119.760 119.800 0.069 0.000 2.079 239 Q HA -0.074 4.266 4.340 -0.001 0.000 0.200 239 Q C 2.239 178.290 176.000 0.085 0.000 0.974 239 Q CA 1.054 56.892 55.803 0.059 0.000 0.840 239 Q CB -0.102 28.648 28.738 0.019 0.000 0.898 239 Q HN 0.322 nan 8.270 nan 0.000 0.430 240 I N 1.000 121.612 120.570 0.070 0.000 2.226 240 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 240 I C 1.605 177.812 176.117 0.149 0.000 1.100 240 I CA 1.033 62.385 61.300 0.087 0.000 1.374 240 I CB -0.213 37.828 38.000 0.067 0.000 1.057 240 I HN 0.146 nan 8.210 nan 0.000 0.413 241 D N 0.785 121.259 120.400 0.123 0.000 2.117 241 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 241 D C 1.806 178.151 176.300 0.076 0.000 0.987 241 D CA 1.226 55.278 54.000 0.087 0.000 0.829 241 D CB -0.312 40.526 40.800 0.064 0.000 0.961 241 D HN 0.265 nan 8.370 nan 0.000 0.460 242 D N -0.314 120.139 120.400 0.089 0.000 2.117 242 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 242 D C 1.845 178.192 176.300 0.079 0.000 0.987 242 D CA 0.375 54.416 54.000 0.068 0.000 0.829 242 D CB -0.508 40.334 40.800 0.070 0.000 0.961 242 D HN 0.202 nan 8.370 nan 0.000 0.460 243 F N 1.299 121.245 119.950 -0.007 0.000 2.126 243 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 243 F C 2.059 177.845 175.800 -0.023 0.000 1.096 243 F CA 1.182 59.174 58.000 -0.013 0.000 1.255 243 F CB -0.230 38.761 39.000 -0.015 0.000 0.997 243 F HN -0.109 nan 8.300 nan 0.000 0.479 244 L N -0.012 121.259 121.223 0.079 0.000 2.131 244 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 244 L C 2.175 178.969 176.870 -0.127 0.000 1.092 244 L CA 1.511 56.327 54.840 -0.040 0.000 0.759 244 L CB -0.637 41.450 42.059 0.046 0.000 0.903 244 L HN 0.194 nan 8.230 nan 0.000 0.435 245 E N -0.522 119.625 120.200 -0.088 0.000 2.371 245 E HA -0.006 4.344 4.350 -0.001 0.000 0.194 245 E C 1.434 177.968 176.600 -0.109 0.000 1.012 245 E CA 0.545 56.894 56.400 -0.084 0.000 0.860 245 E CB 0.199 29.872 29.700 -0.045 0.000 0.811 245 E HN 0.537 nan 8.360 nan 0.000 0.502 246 G N 1.760 110.462 108.800 -0.164 0.000 2.157 246 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.239 246 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.239 246 G C 0.063 174.905 174.900 -0.096 0.000 0.982 246 G CA -0.047 44.954 45.100 -0.165 0.000 0.650 246 G HN 0.111 nan 8.290 nan 0.000 0.527 247 K N 0.580 120.944 120.400 -0.059 0.000 2.168 247 K HA 0.633 4.953 4.320 -0.001 0.000 0.258 247 K C 0.910 177.511 176.600 0.002 0.000 1.010 247 K CA 0.036 56.311 56.287 -0.021 0.000 0.929 247 K CB 0.973 33.471 32.500 -0.004 0.000 0.998 247 K HN 0.548 nan 8.250 nan 0.000 0.479 248 A N 1.527 124.353 122.820 0.011 0.000 2.520 248 A HA 0.288 4.608 4.320 -0.001 0.000 0.245 248 A C -0.039 177.576 177.584 0.051 0.000 1.072 248 A CA -0.358 51.695 52.037 0.027 0.000 0.761 248 A CB -0.222 18.789 19.000 0.018 0.000 1.004 248 A HN 0.520 nan 8.150 nan 0.000 0.499 249 V N 0.438 120.398 119.914 0.076 0.000 2.925 249 V HA 0.740 4.860 4.120 -0.001 0.000 0.311 249 V C -2.897 173.237 176.094 0.066 0.000 1.104 249 V CA -2.413 59.936 62.300 0.082 0.000 0.954 249 V CB 1.185 33.085 31.823 0.129 0.000 1.022 249 V HN 0.718 nan 8.190 nan 0.000 0.427 250 P HA 0.271 nan 4.420 nan 0.000 0.266 250 P C 1.014 178.334 177.300 0.033 0.000 1.193 250 P CA 0.602 63.720 63.100 0.031 0.000 0.770 250 P CB 0.827 32.538 31.700 0.019 0.000 0.836 251 A N 2.872 125.710 122.820 0.029 0.000 1.917 251 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 251 A C 1.926 179.519 177.584 0.015 0.000 1.182 251 A CA 2.034 54.089 52.037 0.029 0.000 0.633 251 A CB -1.058 17.956 19.000 0.023 0.000 0.819 251 A HN 0.640 nan 8.150 nan 0.000 0.448 252 E N -0.445 119.758 120.200 0.006 0.000 2.049 252 E HA -0.157 4.193 4.350 -0.001 0.000 0.198 252 E C 1.964 178.551 176.600 -0.022 0.000 1.007 252 E CA 1.543 57.940 56.400 -0.006 0.000 0.809 252 E CB -0.507 29.189 29.700 -0.006 0.000 0.749 252 E HN 0.364 nan 8.360 nan 0.000 0.450 253 V N 0.424 120.325 119.914 -0.021 0.000 2.343 253 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 253 V C 2.357 178.389 176.094 -0.104 0.000 1.051 253 V CA 1.908 64.177 62.300 -0.051 0.000 1.036 253 V CB -0.623 31.186 31.823 -0.023 0.000 0.654 253 V HN 0.297 nan 8.190 nan 0.000 0.451 254 S N 0.220 115.894 115.700 -0.044 0.000 2.356 254 S HA -0.286 4.184 4.470 -0.001 0.000 0.223 254 S C 2.139 176.683 174.600 -0.094 0.000 1.032 254 S CA 2.160 60.332 58.200 -0.046 0.000 1.005 254 S CB -0.257 63.015 63.200 0.121 0.000 0.867 254 S HN 0.851 nan 8.310 nan 0.000 0.449 255 Q N 0.211 119.991 119.800 -0.034 0.000 2.172 255 Q HA -0.032 4.308 4.340 -0.001 0.000 0.200 255 Q C 2.320 178.295 176.000 -0.042 0.000 0.964 255 Q CA 1.012 56.805 55.803 -0.016 0.000 0.855 255 Q CB -0.464 28.276 28.738 0.005 0.000 0.918 255 Q HN 0.446 nan 8.270 nan 0.000 0.444 256 R N 0.712 121.171 120.500 -0.069 0.000 2.083 256 R HA -0.076 4.263 4.340 -0.001 0.000 0.237 256 R C 2.265 178.497 176.300 -0.113 0.000 1.137 256 R CA 1.518 57.574 56.100 -0.073 0.000 0.951 256 R CB -0.206 30.048 30.300 -0.076 0.000 0.851 256 R HN 0.341 nan 8.270 nan 0.000 0.434 257 L N -0.225 120.861 121.223 -0.229 0.000 2.093 257 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 257 L C 2.265 179.015 176.870 -0.201 0.000 1.085 257 L CA 0.730 55.374 54.840 -0.326 0.000 0.755 257 L CB -0.155 41.462 42.059 -0.736 0.000 0.904 257 L HN 0.093 nan 8.230 nan 0.000 0.435 258 V N -0.130 119.698 119.914 -0.143 0.000 2.407 258 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 258 V C 2.664 178.886 176.094 0.213 0.000 1.055 258 V CA 1.762 64.087 62.300 0.042 0.000 1.049 258 V CB -0.840 31.044 31.823 0.101 0.000 0.662 258 V HN 0.488 nan 8.190 nan 0.000 0.455 259 A N -0.092 122.803 122.820 0.126 0.000 1.929 259 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 259 A C 2.151 179.806 177.584 0.119 0.000 1.176 259 A CA 1.521 53.644 52.037 0.144 0.000 0.628 259 A CB -0.441 18.596 19.000 0.060 0.000 0.816 259 A HN 0.507 nan 8.150 nan 0.000 0.444 260 I N -1.856 118.744 120.570 0.049 0.000 2.315 260 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 260 I C 2.445 178.578 176.117 0.027 0.000 1.117 260 I CA 1.519 62.827 61.300 0.013 0.000 1.404 260 I CB -0.423 37.542 38.000 -0.059 0.000 1.071 260 I HN 0.555 nan 8.210 nan 0.000 0.419 261 Y N 1.569 121.819 120.300 -0.082 0.000 2.145 261 Y HA -0.315 4.234 4.550 -0.001 0.000 0.286 261 Y C 2.600 178.429 175.900 -0.118 0.000 1.145 261 Y CA 1.962 59.990 58.100 -0.121 0.000 1.148 261 Y CB -0.475 37.880 38.460 -0.175 0.000 0.981 261 Y HN 0.157 nan 8.280 nan 0.000 0.507 262 H N -0.635 118.487 119.070 0.087 0.000 2.387 262 H HA -0.033 4.522 4.556 -0.001 0.000 0.299 262 H C 2.233 177.537 175.328 -0.042 0.000 1.090 262 H CA 1.261 57.310 56.048 0.002 0.000 1.332 262 H CB -0.241 29.577 29.762 0.094 0.000 1.386 262 H HN 0.462 nan 8.280 nan 0.000 0.516 263 A N 0.179 123.059 122.820 0.100 0.000 2.121 263 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 263 A C 1.938 179.565 177.584 0.071 0.000 1.154 263 A CA 1.605 53.690 52.037 0.079 0.000 0.679 263 A CB -0.449 18.590 19.000 0.064 0.000 0.795 263 A HN 0.542 nan 8.150 nan 0.000 0.458 264 T N -4.365 110.151 114.554 -0.063 0.000 3.129 264 T HA 0.149 4.498 4.350 -0.001 0.000 0.267 264 T C 1.231 175.727 174.700 -0.339 0.000 1.018 264 T CA -0.112 61.866 62.100 -0.204 0.000 0.903 264 T CB 0.194 68.937 68.868 -0.209 0.000 1.067 264 T HN 0.274 nan 8.240 nan 0.000 0.549 265 Q N 1.879 121.521 119.800 -0.263 0.000 2.234 265 Q HA -0.169 4.171 4.340 -0.001 0.000 0.206 265 Q C 1.986 177.889 176.000 -0.162 0.000 0.980 265 Q CA 2.152 57.792 55.803 -0.273 0.000 0.869 265 Q CB -0.374 28.250 28.738 -0.189 0.000 0.912 265 Q HN 1.036 nan 8.270 nan 0.000 0.436 266 H N -0.654 118.357 119.070 -0.097 0.000 2.421 266 H HA 0.007 4.562 4.556 -0.001 0.000 0.298 266 H C 1.635 176.907 175.328 -0.093 0.000 1.087 266 H CA 1.451 57.457 56.048 -0.069 0.000 1.330 266 H CB -0.033 29.699 29.762 -0.051 0.000 1.388 266 H HN 0.067 nan 8.280 nan 0.000 0.526 267 K N -0.025 119.928 120.400 -0.744 0.000 2.167 267 K HA 0.005 4.325 4.320 -0.001 0.000 0.203 267 K C 2.354 178.837 176.600 -0.195 0.000 1.052 267 K CA 0.897 56.892 56.287 -0.486 0.000 0.956 267 K CB 0.115 32.263 32.500 -0.587 0.000 0.735 267 K HN 0.271 nan 8.250 nan 0.000 0.451 268 R N 1.168 121.561 120.500 -0.178 0.000 2.090 268 R HA 0.021 4.360 4.340 -0.001 0.000 0.219 268 R C 0.533 176.789 176.300 -0.073 0.000 1.100 268 R CA 0.485 56.531 56.100 -0.091 0.000 0.991 268 R CB 0.367 30.590 30.300 -0.128 0.000 0.893 268 R HN 0.126 nan 8.270 nan 0.000 0.443 269 Q N 0.906 120.662 119.800 -0.073 0.000 2.382 269 Q HA 0.210 4.549 4.340 -0.001 0.000 0.229 269 Q C -2.195 173.808 176.000 0.005 0.000 1.006 269 Q CA -1.946 53.843 55.803 -0.024 0.000 0.916 269 Q CB 0.450 29.182 28.738 -0.010 0.000 1.235 269 Q HN 0.149 nan 8.270 nan 0.000 0.512 270 P HA 0.010 nan 4.420 nan 0.000 0.271 270 P C -0.587 176.758 177.300 0.076 0.000 1.233 270 P CA -0.042 63.091 63.100 0.055 0.000 0.789 270 P CB 0.376 32.107 31.700 0.052 0.000 0.951 271 I N 2.344 122.978 120.570 0.105 0.000 2.742 271 I HA -0.024 4.146 4.170 -0.001 0.000 0.287 271 I C -1.702 174.469 176.117 0.090 0.000 1.186 271 I CA -1.176 60.194 61.300 0.117 0.000 1.417 271 I CB -0.493 37.585 38.000 0.129 0.000 1.377 271 I HN 0.217 nan 8.210 nan 0.000 0.556 272 P HA 0.093 nan 4.420 nan 0.000 0.268 272 P C -0.261 177.071 177.300 0.054 0.000 1.204 272 P CA -0.098 63.039 63.100 0.063 0.000 0.768 272 P CB 0.659 32.389 31.700 0.051 0.000 0.842 273 T N -1.342 113.244 114.554 0.053 0.000 2.831 273 T HA 0.422 4.772 4.350 -0.001 0.000 0.287 273 T C 1.174 175.828 174.700 -0.076 0.000 1.070 273 T CA -0.897 61.220 62.100 0.027 0.000 1.010 273 T CB 0.698 69.659 68.868 0.154 0.000 1.264 273 T HN 0.343 nan 8.240 nan 0.000 0.532 274 I N -1.444 118.956 120.570 -0.283 0.000 3.083 274 I HA 0.082 4.251 4.170 -0.001 0.000 0.273 274 I C 0.923 176.789 176.117 -0.417 0.000 1.297 274 I CA 0.713 61.777 61.300 -0.393 0.000 1.452 274 I CB -0.600 37.097 38.000 -0.506 0.000 1.078 274 I HN 0.556 nan 8.210 nan 0.000 0.484 275 Y N 1.009 121.320 120.300 0.018 0.000 2.478 275 Y HA 0.250 4.799 4.550 -0.001 0.000 0.261 275 Y C 1.078 176.991 175.900 0.021 0.000 1.127 275 Y CA -0.690 57.421 58.100 0.018 0.000 1.288 275 Y CB -0.515 37.955 38.460 0.017 0.000 1.084 275 Y HN 0.173 nan 8.280 nan 0.000 0.530 276 D N 0.000 120.473 120.400 0.121 0.000 6.856 276 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 276 D CA 0.000 54.054 54.000 0.090 0.000 0.868 276 D CB 0.000 40.843 40.800 0.072 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683