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 3mm6_1_E DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.604 176.600 0.007 0.000 1.382 4 E CA 0.000 56.402 56.400 0.003 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 G N 1.115 109.920 108.800 0.008 0.000 2.574 5 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.301 5 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.301 5 G C -0.105 174.804 174.900 0.015 0.000 1.166 5 G CA 0.712 45.820 45.100 0.013 0.000 0.971 5 G HN 0.889 nan 8.290 nan 0.000 0.542 6 V N 0.809 120.737 119.914 0.025 0.000 2.851 6 V HA 0.483 4.602 4.120 -0.001 0.000 0.307 6 V C -0.030 176.097 176.094 0.056 0.000 1.129 6 V CA -0.839 61.481 62.300 0.033 0.000 0.932 6 V CB 1.962 33.811 31.823 0.045 0.000 1.024 6 V HN 0.761 nan 8.190 nan 0.000 0.426 7 K N 2.822 123.248 120.400 0.043 0.000 2.453 7 K HA 0.361 4.681 4.320 -0.001 0.000 0.280 7 K C 0.362 177.135 176.600 0.289 0.000 1.045 7 K CA 0.383 56.719 56.287 0.082 0.000 1.059 7 K CB 0.343 32.766 32.500 -0.129 0.000 0.901 7 K HN 0.948 nan 8.250 nan 0.000 0.475 8 T N -1.502 113.238 114.554 0.310 0.000 2.804 8 T HA 0.232 4.581 4.350 -0.001 0.000 0.290 8 T C -0.461 174.382 174.700 0.237 0.000 1.099 8 T CA -0.977 61.289 62.100 0.276 0.000 1.011 8 T CB 1.193 70.129 68.868 0.113 0.000 1.291 8 T HN 0.673 nan 8.240 nan 0.000 0.523 9 D N 0.063 120.476 120.400 0.021 0.000 2.792 9 D HA -0.168 4.472 4.640 -0.001 0.000 0.231 9 D C 0.439 176.766 176.300 0.045 0.000 1.160 9 D CA 1.224 55.216 54.000 -0.014 0.000 0.697 9 D CB -1.241 39.575 40.800 0.027 0.000 1.070 9 D HN 0.678 nan 8.370 nan 0.000 0.426 10 F N -1.010 118.948 119.950 0.013 0.000 2.714 10 F HA 0.397 4.924 4.527 -0.001 0.000 0.294 10 F C 1.469 177.283 175.800 0.023 0.000 1.120 10 F CA 0.478 58.486 58.000 0.013 0.000 1.398 10 F CB 0.059 39.066 39.000 0.011 0.000 1.120 10 F HN 0.156 nan 8.300 nan 0.000 0.589 11 G N 1.703 110.339 108.800 -0.272 0.000 2.855 11 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.352 11 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.352 11 G C -2.493 172.397 174.900 -0.016 0.000 1.415 11 G CA -0.740 44.282 45.100 -0.130 0.000 0.871 11 G HN 0.397 nan 8.290 nan 0.000 0.543 12 P HA 0.325 nan 4.420 nan 0.000 0.269 12 P C -1.924 175.489 177.300 0.189 0.000 1.215 12 P CA -0.698 62.469 63.100 0.112 0.000 0.780 12 P CB -0.296 31.470 31.700 0.110 0.000 0.898 13 P HA 0.013 nan 4.420 nan 0.000 0.270 13 P C -0.608 176.848 177.300 0.259 0.000 1.223 13 P CA -0.034 63.191 63.100 0.209 0.000 0.785 13 P CB 0.224 32.026 31.700 0.170 0.000 0.923 14 Y N 2.516 122.859 120.300 0.071 0.000 2.465 14 Y HA 0.046 4.596 4.550 -0.001 0.000 0.331 14 Y C 1.532 177.429 175.900 -0.006 0.000 1.102 14 Y CA -0.956 57.147 58.100 0.003 0.000 1.358 14 Y CB -0.125 38.273 38.460 -0.104 0.000 1.213 14 Y HN 0.376 nan 8.280 nan 0.000 0.525 15 F N 3.248 123.085 119.950 -0.188 0.000 2.126 15 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 15 F C 1.964 177.597 175.800 -0.278 0.000 1.096 15 F CA 1.423 59.321 58.000 -0.170 0.000 1.255 15 F CB -0.526 38.411 39.000 -0.105 0.000 0.997 15 F HN 0.416 nan 8.300 nan 0.000 0.479 16 R N 0.745 120.338 120.500 -1.511 0.000 2.103 16 R HA -0.171 4.168 4.340 -0.001 0.000 0.242 16 R C 1.604 177.672 176.300 -0.386 0.000 1.142 16 R CA 1.879 57.395 56.100 -0.973 0.000 0.960 16 R CB -0.685 28.887 30.300 -1.213 0.000 0.858 16 R HN 0.387 nan 8.270 nan 0.000 0.439 17 D N 0.081 120.327 120.400 -0.257 0.000 2.371 17 D HA -0.079 4.560 4.640 -0.001 0.000 0.221 17 D C 0.974 177.335 176.300 0.101 0.000 0.986 17 D CA 0.899 54.884 54.000 -0.024 0.000 0.899 17 D CB 0.158 40.988 40.800 0.050 0.000 0.902 17 D HN 0.277 nan 8.370 nan 0.000 0.530 18 L N 0.387 121.685 121.223 0.125 0.000 2.965 18 L HA 0.240 4.580 4.340 -0.001 0.000 0.254 18 L C 0.199 177.288 176.870 0.364 0.000 1.220 18 L CA -0.105 54.930 54.840 0.325 0.000 1.023 18 L CB 0.320 42.541 42.059 0.271 0.000 1.355 18 L HN -0.206 nan 8.230 nan 0.000 0.545 19 L N -0.748 120.510 121.223 0.058 0.000 2.343 19 L HA 0.343 4.683 4.340 -0.001 0.000 0.275 19 L C 0.509 176.891 176.870 -0.813 0.000 1.056 19 L CA -0.741 53.998 54.840 -0.169 0.000 0.804 19 L CB 1.050 43.071 42.059 -0.064 0.000 1.203 19 L HN 0.097 nan 8.230 nan 0.000 0.440 20 H N 4.481 123.002 119.070 -0.915 0.000 2.964 20 H HA 0.018 4.573 4.556 -0.001 0.000 0.328 20 H C -1.708 173.346 175.328 -0.457 0.000 1.030 20 H CA -0.971 54.547 56.048 -0.882 0.000 1.445 20 H CB 1.592 31.129 29.762 -0.375 0.000 1.449 20 H HN 0.352 nan 8.280 nan 0.000 0.581 21 P HA -0.248 nan 4.420 nan 0.000 0.219 21 P C 1.734 178.964 177.300 -0.118 0.000 1.158 21 P CA 1.120 64.045 63.100 -0.291 0.000 0.895 21 P CB 0.174 31.692 31.700 -0.303 0.000 0.792 22 V N -0.735 119.196 119.914 0.028 0.000 2.515 22 V HA -0.187 3.933 4.120 -0.001 0.000 0.250 22 V C 2.530 178.675 176.094 0.084 0.000 1.058 22 V CA 1.417 63.789 62.300 0.120 0.000 1.064 22 V CB -0.933 31.043 31.823 0.256 0.000 0.675 22 V HN 0.049 nan 8.190 nan 0.000 0.461 23 I N 0.210 120.849 120.570 0.115 0.000 2.353 23 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 23 I C 2.654 178.846 176.117 0.125 0.000 1.119 23 I CA 1.194 62.579 61.300 0.141 0.000 1.417 23 I CB -0.572 37.397 38.000 -0.051 0.000 1.078 23 I HN 0.272 nan 8.210 nan 0.000 0.421 24 A N 1.056 123.886 122.820 0.017 0.000 1.877 24 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 24 A C 2.413 179.983 177.584 -0.024 0.000 1.186 24 A CA 1.848 53.877 52.037 -0.013 0.000 0.620 24 A CB -0.561 18.378 19.000 -0.102 0.000 0.822 24 A HN 0.305 nan 8.150 nan 0.000 0.443 25 K N -0.441 119.921 120.400 -0.064 0.000 2.032 25 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 25 K C 0.844 177.353 176.600 -0.150 0.000 1.048 25 K CA 1.743 57.973 56.287 -0.095 0.000 0.927 25 K CB -0.185 32.258 32.500 -0.095 0.000 0.712 25 K HN 0.478 nan 8.250 nan 0.000 0.441 26 N N -0.117 118.428 118.700 -0.259 0.000 2.280 26 N HA -0.070 4.670 4.740 -0.001 0.000 0.192 26 N C -0.432 174.709 175.510 -0.616 0.000 1.109 26 N CA -0.075 52.636 53.050 -0.564 0.000 0.855 26 N CB 0.053 37.970 38.487 -0.950 0.000 0.974 26 N HN 0.179 nan 8.380 nan 0.000 0.482 27 Y N 2.030 122.146 120.300 -0.306 0.000 2.944 27 Y HA -0.025 4.525 4.550 -0.001 0.000 0.340 27 Y C 1.595 177.433 175.900 -0.104 0.000 1.275 27 Y CA 1.180 59.233 58.100 -0.077 0.000 1.590 27 Y CB 0.030 38.493 38.460 0.005 0.000 1.218 27 Y HN 0.417 nan 8.280 nan 0.000 0.576 28 G N 4.422 113.074 108.800 -0.246 0.000 2.168 28 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.257 28 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.257 28 G C 0.300 175.135 174.900 -0.107 0.000 0.997 28 G CA 0.592 45.616 45.100 -0.126 0.000 0.708 28 G HN 0.657 nan 8.290 nan 0.000 0.520 29 K N -0.948 119.259 120.400 -0.322 0.000 3.320 29 K HA 0.310 4.629 4.320 -0.001 0.000 0.194 29 K C -0.403 175.936 176.600 -0.434 0.000 1.085 29 K CA -0.688 55.414 56.287 -0.308 0.000 0.901 29 K CB 0.517 32.851 32.500 -0.276 0.000 0.765 29 K HN 0.349 nan 8.250 nan 0.000 0.480 30 W N 0.519 121.767 121.300 -0.086 0.000 2.436 30 W HA 0.397 5.056 4.660 -0.001 0.000 0.347 30 W C 1.287 177.759 176.519 -0.079 0.000 1.136 30 W CA -0.676 56.605 57.345 -0.106 0.000 1.286 30 W CB 0.889 30.276 29.460 -0.123 0.000 1.253 30 W HN -0.031 nan 8.180 nan 0.000 0.617 31 K N 0.172 120.650 120.400 0.130 0.000 2.216 31 K HA 0.092 4.412 4.320 -0.001 0.000 0.207 31 K C -0.734 175.977 176.600 0.184 0.000 1.041 31 K CA 0.635 56.985 56.287 0.106 0.000 0.966 31 K CB 0.408 32.953 32.500 0.074 0.000 0.955 31 K HN 0.516 nan 8.250 nan 0.000 0.468 32 Y N -0.869 119.471 120.300 0.067 0.000 2.592 32 Y HA 0.348 4.898 4.550 -0.001 0.000 0.334 32 Y C -0.776 175.120 175.900 -0.007 0.000 1.136 32 Y CA -1.525 56.568 58.100 -0.010 0.000 1.042 32 Y CB 0.506 38.918 38.460 -0.079 0.000 1.325 32 Y HN 0.039 nan 8.280 nan 0.000 0.457 33 H N 0.541 119.652 119.070 0.069 0.000 2.649 33 H HA 0.808 5.364 4.556 -0.001 0.000 0.337 33 H C -1.416 173.983 175.328 0.118 0.000 1.282 33 H CA -0.909 55.119 56.048 -0.034 0.000 1.333 33 H CB 2.600 32.270 29.762 -0.153 0.000 1.787 33 H HN 0.924 nan 8.280 nan 0.000 0.632 34 E N 1.219 121.450 120.200 0.052 0.000 2.531 34 E HA 0.199 4.548 4.350 -0.001 0.000 0.323 34 E C -1.663 174.987 176.600 0.083 0.000 0.908 34 E CA -0.452 55.959 56.400 0.019 0.000 0.792 34 E CB 2.172 31.945 29.700 0.122 0.000 1.360 34 E HN 0.460 nan 8.360 nan 0.000 0.394 35 V N 4.998 124.948 119.914 0.059 0.000 2.421 35 V HA 0.011 4.130 4.120 -0.001 0.000 0.271 35 V C 1.392 177.509 176.094 0.039 0.000 1.031 35 V CA 0.049 62.368 62.300 0.032 0.000 1.032 35 V CB 0.528 32.332 31.823 -0.032 0.000 1.009 35 V HN 0.582 nan 8.190 nan 0.000 0.477 36 V N 4.209 124.152 119.914 0.050 0.000 2.256 36 V HA 0.007 4.126 4.120 -0.001 0.000 0.240 36 V C 0.817 176.916 176.094 0.007 0.000 1.036 36 V CA 1.604 63.929 62.300 0.041 0.000 1.008 36 V CB -0.507 31.352 31.823 0.060 0.000 0.648 36 V HN 1.021 nan 8.190 nan 0.000 0.453 37 K N -0.058 120.329 120.400 -0.022 0.000 2.495 37 K HA 0.471 4.790 4.320 -0.001 0.000 0.268 37 K C -3.326 173.198 176.600 -0.126 0.000 1.008 37 K CA -2.053 54.189 56.287 -0.075 0.000 0.882 37 K CB 1.890 34.330 32.500 -0.101 0.000 1.443 37 K HN -0.078 nan 8.250 nan 0.000 0.447 38 P HA 0.038 nan 4.420 nan 0.000 0.264 38 P C 0.445 177.591 177.300 -0.256 0.000 1.193 38 P CA 1.518 64.346 63.100 -0.453 0.000 0.763 38 P CB 0.546 31.795 31.700 -0.752 0.000 0.810 39 G N 1.551 110.235 108.800 -0.194 0.000 2.217 39 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.246 39 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.246 39 G C -0.119 174.651 174.900 -0.216 0.000 0.990 39 G CA -0.078 44.865 45.100 -0.261 0.000 0.627 39 G HN 0.534 nan 8.290 nan 0.000 0.522 40 V N 2.285 122.120 119.914 -0.131 0.000 2.350 40 V HA 0.600 4.720 4.120 -0.001 0.000 0.285 40 V C 0.206 176.298 176.094 -0.002 0.000 1.014 40 V CA -0.687 61.577 62.300 -0.060 0.000 0.831 40 V CB 1.318 33.108 31.823 -0.053 0.000 1.000 40 V HN 0.381 nan 8.190 nan 0.000 0.433 41 I N 3.773 124.342 120.570 -0.002 0.000 2.321 41 I HA 0.483 4.652 4.170 -0.001 0.000 0.291 41 I C 0.188 176.330 176.117 0.042 0.000 0.998 41 I CA -0.480 60.815 61.300 -0.008 0.000 1.227 41 I CB 1.064 38.989 38.000 -0.125 0.000 1.368 41 I HN 0.456 nan 8.210 nan 0.000 0.466 42 K N 6.867 127.303 120.400 0.060 0.000 2.249 42 K HA 0.465 4.784 4.320 -0.001 0.000 0.280 42 K C -0.658 175.848 176.600 -0.158 0.000 1.033 42 K CA -0.539 55.693 56.287 -0.091 0.000 0.946 42 K CB 0.796 33.292 32.500 -0.006 0.000 1.005 42 K HN 0.622 nan 8.250 nan 0.000 0.469 43 R N 2.917 123.242 120.500 -0.291 0.000 2.502 43 R HA 0.338 4.678 4.340 -0.001 0.000 0.300 43 R C -1.313 174.873 176.300 -0.190 0.000 0.984 43 R CA -0.881 55.058 56.100 -0.269 0.000 0.882 43 R CB 1.976 32.003 30.300 -0.455 0.000 1.180 43 R HN 0.273 nan 8.270 nan 0.000 0.444 44 V N 2.563 122.321 119.914 -0.260 0.000 2.384 44 V HA 0.450 4.569 4.120 -0.001 0.000 0.287 44 V C 0.526 176.588 176.094 -0.052 0.000 1.020 44 V CA -0.870 61.256 62.300 -0.290 0.000 0.850 44 V CB 1.440 32.808 31.823 -0.758 0.000 0.987 44 V HN 0.922 nan 8.190 nan 0.000 0.436 45 A N 3.289 126.103 122.820 -0.009 0.000 2.386 45 A HA 0.331 4.651 4.320 -0.001 0.000 0.246 45 A C 1.100 178.592 177.584 -0.153 0.000 1.089 45 A CA -0.079 51.848 52.037 -0.183 0.000 0.790 45 A CB 0.139 18.924 19.000 -0.358 0.000 1.042 45 A HN 0.942 nan 8.150 nan 0.000 0.497 46 E N 0.259 120.352 120.200 -0.177 0.000 2.153 46 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 46 E C 1.845 178.384 176.600 -0.102 0.000 0.988 46 E CA 1.442 57.779 56.400 -0.105 0.000 0.811 46 E CB -0.063 29.578 29.700 -0.098 0.000 0.746 46 E HN 0.784 nan 8.360 nan 0.000 0.466 47 S N -0.456 115.156 115.700 -0.147 0.000 2.727 47 S HA 0.065 4.534 4.470 -0.001 0.000 0.226 47 S C 1.591 176.139 174.600 -0.086 0.000 0.963 47 S CA 0.512 58.643 58.200 -0.115 0.000 0.950 47 S CB -0.229 62.884 63.200 -0.145 0.000 0.779 47 S HN 0.401 nan 8.310 nan 0.000 0.532 48 G N 0.731 109.483 108.800 -0.080 0.000 2.196 48 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.268 48 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.268 48 G C -0.218 174.647 174.900 -0.057 0.000 0.975 48 G CA 0.343 45.411 45.100 -0.054 0.000 0.648 48 G HN 0.605 nan 8.290 nan 0.000 0.538 49 D N -0.152 120.201 120.400 -0.077 0.000 2.423 49 D HA 0.428 5.067 4.640 -0.001 0.000 0.238 49 D C 0.475 176.744 176.300 -0.052 0.000 1.142 49 D CA 0.130 54.096 54.000 -0.056 0.000 0.884 49 D CB 1.711 42.469 40.800 -0.070 0.000 1.199 49 D HN 0.102 nan 8.370 nan 0.000 0.438 50 V N 3.017 122.904 119.914 -0.046 0.000 2.513 50 V HA 0.451 4.571 4.120 -0.001 0.000 0.299 50 V C -0.201 175.806 176.094 -0.145 0.000 1.035 50 V CA -0.653 61.571 62.300 -0.128 0.000 0.889 50 V CB 1.890 33.622 31.823 -0.151 0.000 0.988 50 V HN 0.341 nan 8.190 nan 0.000 0.440 51 I N 4.415 124.838 120.570 -0.245 0.000 2.686 51 I HA 0.483 4.653 4.170 -0.001 0.000 0.295 51 I C -1.465 174.419 176.117 -0.388 0.000 1.114 51 I CA -0.658 60.511 61.300 -0.219 0.000 1.038 51 I CB 2.193 40.177 38.000 -0.026 0.000 1.238 51 I HN 0.531 nan 8.210 nan 0.000 0.420 52 Y N 6.092 126.411 120.300 0.031 0.000 2.478 52 Y HA 0.499 5.049 4.550 -0.001 0.000 0.329 52 Y C -0.154 175.783 175.900 0.062 0.000 0.967 52 Y CA -0.960 57.155 58.100 0.025 0.000 1.255 52 Y CB 1.431 39.908 38.460 0.029 0.000 1.103 52 Y HN 0.172 nan 8.280 nan 0.000 0.497 53 V N 5.402 125.401 119.914 0.141 0.000 2.405 53 V HA 0.156 4.275 4.120 -0.001 0.000 0.264 53 V C -0.079 176.059 176.094 0.073 0.000 1.048 53 V CA -0.616 61.766 62.300 0.136 0.000 0.966 53 V CB 0.568 32.419 31.823 0.047 0.000 1.015 53 V HN 0.433 nan 8.190 nan 0.000 0.477 54 V N 6.284 126.257 119.914 0.099 0.000 2.311 54 V HA 0.424 4.543 4.120 -0.001 0.000 0.275 54 V C 0.346 176.412 176.094 -0.046 0.000 1.022 54 V CA -0.655 61.648 62.300 0.005 0.000 0.830 54 V CB 1.068 32.940 31.823 0.081 0.000 1.012 54 V HN 0.821 nan 8.190 nan 0.000 0.452 55 R N 3.646 123.983 120.500 -0.271 0.000 2.349 55 R HA 0.659 4.999 4.340 -0.001 0.000 0.299 55 R C -1.433 174.553 176.300 -0.523 0.000 1.027 55 R CA -0.272 55.711 56.100 -0.195 0.000 0.958 55 R CB 0.847 31.072 30.300 -0.125 0.000 1.047 55 R HN 0.536 nan 8.270 nan 0.000 0.468 56 F N 0.372 120.430 119.950 0.181 0.000 2.577 56 F HA 0.450 4.976 4.527 -0.001 0.000 0.318 56 F C 0.883 176.849 175.800 0.277 0.000 1.065 56 F CA -0.853 57.309 58.000 0.269 0.000 0.929 56 F CB 1.906 41.075 39.000 0.282 0.000 1.237 56 F HN 0.559 nan 8.300 nan 0.000 0.468 57 G N 0.235 109.284 108.800 0.415 0.000 2.444 57 G HA2 0.533 4.492 3.960 -0.001 0.000 0.268 57 G HA3 0.533 4.492 3.960 -0.001 0.000 0.268 57 G C -0.662 174.005 174.900 -0.389 0.000 1.203 57 G CA -0.307 44.776 45.100 -0.028 0.000 0.835 57 G HN 0.736 nan 8.290 nan 0.000 0.543 58 T N -0.909 113.394 114.554 -0.418 0.000 2.916 58 T HA 0.647 4.996 4.350 -0.001 0.000 0.292 58 T C -2.054 172.413 174.700 -0.389 0.000 1.055 58 T CA -1.616 60.024 62.100 -0.767 0.000 1.009 58 T CB 2.774 71.480 68.868 -0.270 0.000 1.118 58 T HN 0.224 nan 8.240 nan 0.000 0.497 59 P HA 0.119 nan 4.420 nan 0.000 0.249 59 P C 0.996 178.336 177.300 0.066 0.000 1.241 59 P CA 0.010 63.070 63.100 -0.068 0.000 0.781 59 P CB -0.009 31.694 31.700 0.004 0.000 1.088 60 R N -2.172 118.365 120.500 0.062 0.000 1.706 60 R HA -0.236 4.104 4.340 -0.001 0.000 0.091 60 R C 0.333 176.664 176.300 0.052 0.000 0.932 60 R CA 1.392 57.533 56.100 0.068 0.000 1.944 60 R CB -1.862 28.443 30.300 0.008 0.000 0.506 60 R HN 0.234 nan 8.270 nan 0.000 0.707 61 L N 2.823 124.091 121.223 0.075 0.000 2.462 61 L HA 0.391 4.730 4.340 -0.001 0.000 0.272 61 L C -0.640 176.295 176.870 0.108 0.000 1.166 61 L CA 0.906 55.788 54.840 0.069 0.000 0.880 61 L CB 0.633 42.740 42.059 0.080 0.000 1.142 61 L HN 0.257 nan 8.230 nan 0.000 0.473 62 L N 4.383 125.665 121.223 0.099 0.000 2.431 62 L HA 0.399 4.739 4.340 -0.001 0.000 0.266 62 L C 0.046 176.990 176.870 0.122 0.000 0.978 62 L CA -0.665 54.267 54.840 0.154 0.000 0.822 62 L CB 2.045 44.222 42.059 0.196 0.000 1.310 62 L HN 0.702 nan 8.230 nan 0.000 0.409 63 S N 1.888 117.682 115.700 0.157 0.000 2.572 63 S HA 0.179 4.649 4.470 -0.001 0.000 0.279 63 S C 1.341 176.017 174.600 0.127 0.000 1.341 63 S CA -0.448 57.855 58.200 0.171 0.000 1.043 63 S CB 0.541 63.887 63.200 0.243 0.000 0.887 63 S HN 0.544 nan 8.310 nan 0.000 0.516 64 I N 1.928 122.518 120.570 0.034 0.000 2.361 64 I HA -0.094 4.075 4.170 -0.001 0.000 0.251 64 I C 1.450 177.473 176.117 -0.157 0.000 1.133 64 I CA 1.310 62.536 61.300 -0.124 0.000 1.413 64 I CB -0.751 37.084 38.000 -0.274 0.000 1.073 64 I HN 0.699 nan 8.210 nan 0.000 0.424 65 Y N 1.736 122.059 120.300 0.038 0.000 2.421 65 Y HA -0.093 4.457 4.550 -0.001 0.000 0.292 65 Y C 2.765 178.681 175.900 0.027 0.000 1.136 65 Y CA 1.455 59.572 58.100 0.028 0.000 1.255 65 Y CB -1.089 37.383 38.460 0.020 0.000 0.991 65 Y HN 0.147 nan 8.280 nan 0.000 0.552 66 T N -0.673 113.989 114.554 0.180 0.000 2.770 66 T HA -0.120 4.230 4.350 -0.001 0.000 0.263 66 T C 2.160 176.925 174.700 0.107 0.000 1.039 66 T CA 1.375 63.541 62.100 0.111 0.000 1.142 66 T CB -0.627 68.325 68.868 0.140 0.000 0.868 66 T HN 0.100 nan 8.240 nan 0.000 0.435 67 V N 1.647 121.643 119.914 0.137 0.000 2.324 67 V HA -0.238 3.882 4.120 -0.001 0.000 0.250 67 V C 2.585 178.737 176.094 0.097 0.000 1.060 67 V CA 1.745 64.137 62.300 0.153 0.000 1.042 67 V CB -0.629 31.261 31.823 0.112 0.000 0.650 67 V HN 0.360 nan 8.190 nan 0.000 0.450 68 R N -0.432 120.096 120.500 0.046 0.000 2.075 68 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 68 R C 2.407 178.733 176.300 0.043 0.000 1.126 68 R CA 1.465 57.583 56.100 0.030 0.000 0.963 68 R CB -0.262 30.042 30.300 0.006 0.000 0.858 68 R HN 0.607 nan 8.270 nan 0.000 0.435 69 E N 0.578 120.806 120.200 0.046 0.000 2.077 69 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 69 E C 2.054 178.663 176.600 0.016 0.000 0.989 69 E CA 1.003 57.413 56.400 0.017 0.000 0.800 69 E CB -0.077 29.616 29.700 -0.011 0.000 0.746 69 E HN 0.302 nan 8.360 nan 0.000 0.452 70 L N 0.367 121.617 121.223 0.045 0.000 2.043 70 L HA -0.279 4.061 4.340 -0.001 0.000 0.212 70 L C 2.693 179.643 176.870 0.133 0.000 1.075 70 L CA 1.000 55.905 54.840 0.109 0.000 0.752 70 L CB -0.467 41.682 42.059 0.150 0.000 0.891 70 L HN 0.324 nan 8.230 nan 0.000 0.432 71 C N -0.130 119.221 119.300 0.085 0.000 2.425 71 C HA -0.160 4.300 4.460 -0.001 0.000 0.277 71 C C 2.405 177.422 174.990 0.045 0.000 1.280 71 C CA 0.599 59.652 59.018 0.058 0.000 1.744 71 C CB -0.869 26.894 27.740 0.038 0.000 1.989 71 C HN 0.571 nan 8.230 nan 0.000 0.491 72 D N 1.031 121.448 120.400 0.029 0.000 2.123 72 D HA -0.100 4.539 4.640 -0.001 0.000 0.196 72 D C 1.872 178.166 176.300 -0.009 0.000 0.992 72 D CA 1.213 55.211 54.000 -0.003 0.000 0.833 72 D CB -0.444 40.346 40.800 -0.016 0.000 0.954 72 D HN 0.466 nan 8.370 nan 0.000 0.455 73 I N 1.425 122.018 120.570 0.038 0.000 2.113 73 I HA -0.276 3.894 4.170 -0.001 0.000 0.238 73 I C 2.602 178.843 176.117 0.208 0.000 1.070 73 I CA 1.186 62.523 61.300 0.061 0.000 1.332 73 I CB -0.461 37.550 38.000 0.018 0.000 1.044 73 I HN -0.077 nan 8.210 nan 0.000 0.402 74 A N 0.644 123.711 122.820 0.411 0.000 1.940 74 A HA -0.324 3.996 4.320 -0.001 0.000 0.221 74 A C 1.896 179.588 177.584 0.180 0.000 1.190 74 A CA 2.620 54.860 52.037 0.337 0.000 0.647 74 A CB -0.809 18.246 19.000 0.091 0.000 0.821 74 A HN 0.438 nan 8.150 nan 0.000 0.457 75 D N -1.250 119.194 120.400 0.074 0.000 2.224 75 D HA -0.053 4.587 4.640 -0.001 0.000 0.205 75 D C 1.860 178.151 176.300 -0.016 0.000 0.965 75 D CA 1.075 55.090 54.000 0.025 0.000 0.852 75 D CB -0.134 40.659 40.800 -0.011 0.000 0.947 75 D HN 0.541 nan 8.370 nan 0.000 0.494 76 K N -0.849 119.477 120.400 -0.123 0.000 2.305 76 K HA -0.022 4.297 4.320 -0.001 0.000 0.199 76 K C 0.647 177.007 176.600 -0.400 0.000 1.047 76 K CA 0.599 56.672 56.287 -0.357 0.000 0.976 76 K CB 0.373 32.485 32.500 -0.647 0.000 0.765 76 K HN 0.263 nan 8.250 nan 0.000 0.474 77 Y N -2.563 117.805 120.300 0.113 0.000 2.437 77 Y HA 0.163 4.713 4.550 -0.001 0.000 0.266 77 Y C 1.253 177.287 175.900 0.223 0.000 1.077 77 Y CA -0.434 57.743 58.100 0.128 0.000 1.235 77 Y CB 1.406 39.896 38.460 0.051 0.000 1.303 77 Y HN -0.122 nan 8.280 nan 0.000 0.536 78 S N -0.257 115.693 115.700 0.417 0.000 3.031 78 S HA 0.133 4.602 4.470 -0.001 0.000 0.253 78 S C -0.396 174.534 174.600 0.550 0.000 0.996 78 S CA -0.105 58.371 58.200 0.460 0.000 1.098 78 S CB -0.115 63.351 63.200 0.443 0.000 1.042 78 S HN 0.361 nan 8.310 nan 0.000 0.593 79 D N 1.057 121.720 120.400 0.437 0.000 2.955 79 D HA -0.194 4.446 4.640 -0.001 0.000 0.226 79 D C 0.906 177.374 176.300 0.281 0.000 1.178 79 D CA 1.741 55.975 54.000 0.390 0.000 0.808 79 D CB -1.485 39.569 40.800 0.422 0.000 1.099 79 D HN 0.918 nan 8.370 nan 0.000 0.421 80 G N -1.583 107.287 108.800 0.116 0.000 2.141 80 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.231 80 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.231 80 G C -0.070 174.582 174.900 -0.414 0.000 0.984 80 G CA 0.321 45.302 45.100 -0.198 0.000 0.660 80 G HN 0.435 nan 8.290 nan 0.000 0.525 81 Y N -0.843 119.578 120.300 0.202 0.000 2.570 81 Y HA 0.801 5.351 4.550 -0.001 0.000 0.345 81 Y C 0.258 176.127 175.900 -0.053 0.000 1.014 81 Y CA -1.035 57.201 58.100 0.227 0.000 1.063 81 Y CB 1.953 40.719 38.460 0.510 0.000 1.272 81 Y HN 0.521 nan 8.280 nan 0.000 0.477 82 L N -0.557 120.685 121.223 0.031 0.000 3.079 82 L HA 0.746 5.086 4.340 -0.001 0.000 0.278 82 L C -1.175 175.615 176.870 -0.133 0.000 1.026 82 L CA -1.613 52.886 54.840 -0.569 0.000 0.963 82 L CB 1.535 43.050 42.059 -0.906 0.000 1.526 82 L HN 0.746 nan 8.230 nan 0.000 0.397 83 R N -1.364 118.983 120.500 -0.255 0.000 2.795 83 R HA 0.716 5.055 4.340 -0.001 0.000 0.268 83 R C -1.918 174.375 176.300 -0.012 0.000 1.041 83 R CA -0.895 55.264 56.100 0.098 0.000 0.927 83 R CB 1.658 32.113 30.300 0.258 0.000 1.235 83 R HN 0.641 nan 8.270 nan 0.000 0.463 84 W N 1.118 122.444 121.300 0.044 0.000 2.647 84 W HA 0.344 5.004 4.660 -0.001 0.000 0.353 84 W C 0.012 176.568 176.519 0.061 0.000 1.080 84 W CA -0.617 56.760 57.345 0.054 0.000 1.208 84 W CB 2.495 31.986 29.460 0.051 0.000 1.396 84 W HN 0.776 nan 8.180 nan 0.000 0.573 85 T N -1.617 113.098 114.554 0.268 0.000 2.881 85 T HA 0.116 4.466 4.350 -0.001 0.000 0.278 85 T C 1.144 175.953 174.700 0.182 0.000 0.982 85 T CA -0.267 61.944 62.100 0.185 0.000 0.989 85 T CB 1.393 70.352 68.868 0.152 0.000 1.058 85 T HN 0.360 nan 8.240 nan 0.000 0.529 86 S N -0.144 115.636 115.700 0.132 0.000 2.595 86 S HA 0.055 4.524 4.470 -0.001 0.000 0.235 86 S C 1.256 175.913 174.600 0.096 0.000 0.974 86 S CA -0.080 58.180 58.200 0.100 0.000 0.942 86 S CB -0.478 62.768 63.200 0.077 0.000 0.766 86 S HN 0.763 nan 8.310 nan 0.000 0.536 87 R N 0.949 121.527 120.500 0.129 0.000 2.596 87 R HA 0.274 4.613 4.340 -0.001 0.000 0.369 87 R C -0.395 175.996 176.300 0.151 0.000 1.042 87 R CA -0.109 56.063 56.100 0.120 0.000 1.120 87 R CB 0.136 30.511 30.300 0.125 0.000 1.353 87 R HN 0.334 nan 8.270 nan 0.000 0.564 88 N N 0.856 119.671 118.700 0.192 0.000 2.776 88 N HA -0.163 4.577 4.740 -0.001 0.000 0.250 88 N C -0.867 174.832 175.510 0.315 0.000 1.112 88 N CA 0.670 53.886 53.050 0.277 0.000 0.733 88 N CB -1.369 37.210 38.487 0.153 0.000 1.097 88 N HN 0.303 nan 8.380 nan 0.000 0.558 89 N N 0.526 119.381 118.700 0.259 0.000 2.445 89 N HA 0.427 5.167 4.740 -0.001 0.000 0.264 89 N C 0.048 175.582 175.510 0.039 0.000 1.227 89 N CA -0.241 52.930 53.050 0.202 0.000 0.963 89 N CB 1.739 40.363 38.487 0.229 0.000 1.188 89 N HN 0.071 nan 8.380 nan 0.000 0.491 90 V N -0.099 119.772 119.914 -0.072 0.000 2.715 90 V HA 0.394 4.513 4.120 -0.001 0.000 0.310 90 V C -0.706 175.334 176.094 -0.089 0.000 1.054 90 V CA -0.525 61.497 62.300 -0.463 0.000 0.928 90 V CB 1.687 33.045 31.823 -0.775 0.000 1.007 90 V HN 0.585 nan 8.190 nan 0.000 0.437 91 E N 4.118 124.138 120.200 -0.299 0.000 2.248 91 E HA 0.508 4.857 4.350 -0.001 0.000 0.267 91 E C -1.863 174.428 176.600 -0.514 0.000 0.877 91 E CA -0.385 55.922 56.400 -0.156 0.000 0.759 91 E CB 2.471 32.100 29.700 -0.119 0.000 1.182 91 E HN 0.576 nan 8.360 nan 0.000 0.418 92 F N 1.153 120.922 119.950 -0.301 0.000 2.556 92 F HA 0.488 5.014 4.527 -0.001 0.000 0.327 92 F C -0.438 175.140 175.800 -0.370 0.000 1.059 92 F CA -0.822 56.930 58.000 -0.414 0.000 0.953 92 F CB 1.010 39.967 39.000 -0.072 0.000 1.227 92 F HN 0.338 nan 8.300 nan 0.000 0.478 93 F N 2.039 122.096 119.950 0.178 0.000 2.359 93 F HA 0.476 5.003 4.527 -0.001 0.000 0.369 93 F C -0.465 175.346 175.800 0.018 0.000 1.084 93 F CA -1.326 56.664 58.000 -0.015 0.000 1.096 93 F CB 0.603 39.431 39.000 -0.288 0.000 1.335 93 F HN -0.071 nan 8.300 nan 0.000 0.457 94 V N 2.399 122.479 119.914 0.276 0.000 2.406 94 V HA 0.197 4.316 4.120 -0.001 0.000 0.272 94 V C 1.046 177.321 176.094 0.301 0.000 1.043 94 V CA -0.187 62.269 62.300 0.261 0.000 0.915 94 V CB 1.079 33.017 31.823 0.193 0.000 0.988 94 V HN 0.867 nan 8.190 nan 0.000 0.466 95 T N -0.161 114.549 114.554 0.261 0.000 2.978 95 T HA 0.007 4.356 4.350 -0.001 0.000 0.262 95 T C 0.532 175.399 174.700 0.280 0.000 1.063 95 T CA 0.415 62.670 62.100 0.259 0.000 1.140 95 T CB 0.121 69.140 68.868 0.252 0.000 0.886 95 T HN 0.540 nan 8.240 nan 0.000 0.470 96 D N 1.745 122.278 120.400 0.222 0.000 2.303 96 D HA 0.245 4.884 4.640 -0.001 0.000 0.236 96 D C 0.864 177.187 176.300 0.040 0.000 1.068 96 D CA -0.574 53.515 54.000 0.149 0.000 0.830 96 D CB 1.934 42.806 40.800 0.120 0.000 1.109 96 D HN 0.463 nan 8.370 nan 0.000 0.496 97 E N 1.220 121.395 120.200 -0.042 0.000 2.274 97 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 97 E C 1.505 177.979 176.600 -0.210 0.000 0.996 97 E CA 1.041 57.235 56.400 -0.344 0.000 0.840 97 E CB -0.118 29.298 29.700 -0.473 0.000 0.772 97 E HN 0.266 nan 8.360 nan 0.000 0.491 98 S N 0.354 116.000 115.700 -0.090 0.000 2.453 98 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 98 S C 1.696 176.263 174.600 -0.055 0.000 1.005 98 S CA 0.362 58.526 58.200 -0.060 0.000 0.949 98 S CB -0.089 63.101 63.200 -0.017 0.000 0.774 98 S HN 0.041 nan 8.310 nan 0.000 0.510 99 K N 0.795 121.170 120.400 -0.042 0.000 2.444 99 K HA 0.342 4.661 4.320 -0.001 0.000 0.193 99 K C 1.502 178.001 176.600 -0.170 0.000 1.024 99 K CA 0.024 56.286 56.287 -0.042 0.000 1.077 99 K CB -0.246 32.298 32.500 0.073 0.000 0.833 99 K HN 0.517 nan 8.250 nan 0.000 0.517 100 I N 0.887 121.353 120.570 -0.174 0.000 2.163 100 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 100 I C 1.692 177.690 176.117 -0.198 0.000 1.081 100 I CA 1.274 62.452 61.300 -0.205 0.000 1.353 100 I CB -0.085 37.772 38.000 -0.238 0.000 1.054 100 I HN 0.080 nan 8.210 nan 0.000 0.407 101 D N 0.678 120.984 120.400 -0.156 0.000 2.178 101 D HA -0.158 4.481 4.640 -0.001 0.000 0.202 101 D C 1.661 177.885 176.300 -0.127 0.000 0.974 101 D CA 1.102 55.031 54.000 -0.118 0.000 0.841 101 D CB -0.220 40.527 40.800 -0.088 0.000 0.953 101 D HN 0.293 nan 8.370 nan 0.000 0.478 102 D N 0.662 120.968 120.400 -0.157 0.000 2.104 102 D HA -0.136 4.503 4.640 -0.001 0.000 0.194 102 D C 2.209 178.318 176.300 -0.319 0.000 0.994 102 D CA 0.354 54.260 54.000 -0.157 0.000 0.830 102 D CB -0.359 40.391 40.800 -0.084 0.000 0.959 102 D HN 0.165 nan 8.370 nan 0.000 0.452 103 L N 0.990 121.801 121.223 -0.686 0.000 1.989 103 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 103 L C 2.147 178.792 176.870 -0.376 0.000 1.071 103 L CA 1.549 55.828 54.840 -0.935 0.000 0.749 103 L CB -0.700 40.758 42.059 -1.002 0.000 0.890 103 L HN 0.029 nan 8.230 nan 0.000 0.431 104 I N 0.097 120.584 120.570 -0.138 0.000 2.151 104 I HA -0.334 3.835 4.170 -0.001 0.000 0.243 104 I C 2.005 178.131 176.117 0.014 0.000 1.080 104 I CA 1.609 62.963 61.300 0.089 0.000 1.339 104 I CB -0.691 37.360 38.000 0.086 0.000 1.039 104 I HN 0.405 nan 8.210 nan 0.000 0.409 105 N N 0.445 119.120 118.700 -0.042 0.000 2.309 105 N HA -0.175 4.564 4.740 -0.001 0.000 0.182 105 N C 1.741 177.227 175.510 -0.039 0.000 1.018 105 N CA 0.957 53.993 53.050 -0.023 0.000 0.876 105 N CB -0.175 38.300 38.487 -0.020 0.000 0.972 105 N HN 0.433 nan 8.380 nan 0.000 0.434 106 E N 0.054 120.212 120.200 -0.070 0.000 2.158 106 E HA -0.021 4.328 4.350 -0.001 0.000 0.191 106 E C 1.623 178.145 176.600 -0.130 0.000 0.982 106 E CA 0.322 56.691 56.400 -0.051 0.000 0.823 106 E CB 0.263 30.001 29.700 0.064 0.000 0.766 106 E HN -0.017 nan 8.360 nan 0.000 0.468 107 V N 0.837 120.603 119.914 -0.248 0.000 2.295 107 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 107 V C 2.299 178.269 176.094 -0.206 0.000 1.049 107 V CA 1.954 64.021 62.300 -0.387 0.000 1.024 107 V CB -0.525 30.786 31.823 -0.853 0.000 0.648 107 V HN 0.249 nan 8.190 nan 0.000 0.447 108 Q N -0.151 119.607 119.800 -0.069 0.000 2.077 108 Q HA -0.245 4.095 4.340 -0.001 0.000 0.206 108 Q C 2.326 178.312 176.000 -0.023 0.000 0.989 108 Q CA 2.216 58.028 55.803 0.016 0.000 0.853 108 Q CB -0.315 28.464 28.738 0.070 0.000 0.907 108 Q HN 0.670 nan 8.270 nan 0.000 0.418 109 E N -0.495 119.681 120.200 -0.040 0.000 2.110 109 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 109 E C 1.786 178.353 176.600 -0.055 0.000 0.988 109 E CA 0.936 57.314 56.400 -0.036 0.000 0.804 109 E CB 0.197 29.879 29.700 -0.029 0.000 0.745 109 E HN 0.233 nan 8.360 nan 0.000 0.458 110 R N -0.679 119.765 120.500 -0.095 0.000 2.102 110 R HA 0.012 4.351 4.340 -0.001 0.000 0.208 110 R C 2.342 178.550 176.300 -0.153 0.000 1.131 110 R CA 1.044 57.080 56.100 -0.107 0.000 1.054 110 R CB 0.208 30.442 30.300 -0.110 0.000 0.954 110 R HN 0.137 nan 8.270 nan 0.000 0.465 111 V N -2.706 117.051 119.914 -0.260 0.000 3.643 111 V HA 0.443 4.562 4.120 -0.001 0.000 0.280 111 V C 0.937 176.786 176.094 -0.409 0.000 1.351 111 V CA 0.573 62.609 62.300 -0.439 0.000 1.073 111 V CB 0.414 31.770 31.823 -0.779 0.000 0.863 111 V HN 0.510 nan 8.190 nan 0.000 0.436 112 G N 0.451 109.155 108.800 -0.161 0.000 2.160 112 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.251 112 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.251 112 G C -0.402 174.697 174.900 0.330 0.000 1.008 112 G CA 0.386 45.525 45.100 0.064 0.000 0.724 112 G HN 0.485 nan 8.290 nan 0.000 0.514 113 F N 1.440 121.422 119.950 0.053 0.000 2.404 113 F HA 0.494 5.020 4.527 -0.001 0.000 0.339 113 F C -1.330 174.627 175.800 0.263 0.000 1.105 113 F CA -3.756 54.324 58.000 0.134 0.000 1.087 113 F CB 1.097 40.178 39.000 0.134 0.000 1.143 113 F HN -0.107 nan 8.300 nan 0.000 0.491 114 P HA 0.048 nan 4.420 nan 0.000 0.275 114 P C -0.459 177.164 177.300 0.539 0.000 1.228 114 P CA -0.261 63.119 63.100 0.467 0.000 0.786 114 P CB 1.276 33.202 31.700 0.376 0.000 0.927 115 C N 2.715 122.187 119.300 0.287 0.000 2.347 115 C HA 0.792 5.252 4.460 -0.001 0.000 0.353 115 C C 0.891 175.832 174.990 -0.081 0.000 1.273 115 C CA 1.311 60.236 59.018 -0.156 0.000 1.861 115 C CB -1.071 26.491 27.740 -0.297 0.000 2.420 115 C HN 0.878 nan 8.230 nan 0.000 0.542 116 G N 2.506 111.175 108.800 -0.219 0.000 2.513 116 G HA2 0.474 4.434 3.960 -0.001 0.000 0.182 116 G HA3 0.474 4.434 3.960 -0.001 0.000 0.182 116 G C 0.495 174.913 174.900 -0.803 0.000 1.190 116 G CA 0.509 45.305 45.100 -0.507 0.000 0.987 116 G HN 1.998 nan 8.290 nan 0.000 0.479 117 G N -1.299 106.712 108.800 -1.315 0.000 2.184 117 G HA2 0.069 4.029 3.960 -0.001 0.000 0.264 117 G HA3 0.069 4.029 3.960 -0.001 0.000 0.264 117 G C 0.855 175.728 174.900 -0.045 0.000 0.975 117 G CA 1.879 46.507 45.100 -0.786 0.000 0.642 117 G HN 2.356 nan 8.290 nan 0.000 0.536 118 T N -1.761 112.786 114.554 -0.013 0.000 2.902 118 T HA 0.675 5.024 4.350 -0.001 0.000 0.280 118 T C 0.035 174.892 174.700 0.262 0.000 0.992 118 T CA 0.070 62.226 62.100 0.093 0.000 1.015 118 T CB 1.796 70.649 68.868 -0.026 0.000 1.044 118 T HN 1.484 nan 8.240 nan 0.000 0.520 119 W N -0.074 121.065 121.300 -0.269 0.000 3.047 119 W HA 0.721 5.380 4.660 -0.001 0.000 0.341 119 W C -1.868 174.309 176.519 -0.570 0.000 1.225 119 W CA -0.946 56.062 57.345 -0.562 0.000 1.150 119 W CB 1.164 30.472 29.460 -0.252 0.000 1.470 119 W HN 0.639 nan 8.180 nan 0.000 0.578 120 D N 0.336 120.354 120.400 -0.637 0.000 2.386 120 D HA 0.350 4.989 4.640 -0.001 0.000 0.247 120 D C 0.473 176.506 176.300 -0.444 0.000 1.336 120 D CA -0.188 53.533 54.000 -0.465 0.000 0.976 120 D CB 1.622 42.204 40.800 -0.364 0.000 1.257 120 D HN 0.676 nan 8.370 nan 0.000 0.570 121 A N 2.686 125.385 122.820 -0.202 0.000 2.121 121 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 121 A C 1.877 179.528 177.584 0.111 0.000 1.154 121 A CA 1.065 53.136 52.037 0.058 0.000 0.679 121 A CB -0.070 19.047 19.000 0.195 0.000 0.795 121 A HN 0.443 nan 8.150 nan 0.000 0.458 122 V N 0.206 120.116 119.914 -0.008 0.000 2.221 122 V HA -0.252 3.868 4.120 -0.001 0.000 0.242 122 V C 2.361 178.466 176.094 0.019 0.000 1.041 122 V CA 2.309 64.605 62.300 -0.008 0.000 0.995 122 V CB -0.682 31.100 31.823 -0.067 0.000 0.635 122 V HN 0.536 nan 8.190 nan 0.000 0.448 123 K N 0.144 120.528 120.400 -0.026 0.000 2.209 123 K HA 0.005 4.325 4.320 -0.001 0.000 0.204 123 K C 1.341 177.939 176.600 -0.003 0.000 1.048 123 K CA 0.982 57.259 56.287 -0.017 0.000 0.940 123 K CB -0.355 32.126 32.500 -0.032 0.000 0.729 123 K HN 0.683 nan 8.250 nan 0.000 0.451 124 G N 1.836 110.630 108.800 -0.010 0.000 2.171 124 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.238 124 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.238 124 G C -0.736 174.158 174.900 -0.010 0.000 1.039 124 G CA -0.133 44.956 45.100 -0.018 0.000 0.759 124 G HN 0.349 nan 8.290 nan 0.000 0.501 125 E N -0.310 119.798 120.200 -0.152 0.000 2.185 125 E HA 0.562 4.911 4.350 -0.001 0.000 0.261 125 E C -0.847 175.627 176.600 -0.210 0.000 0.879 125 E CA -0.758 55.625 56.400 -0.028 0.000 0.756 125 E CB 1.013 30.725 29.700 0.020 0.000 1.152 125 E HN 0.323 nan 8.360 nan 0.000 0.416 126 Y N 0.671 120.980 120.300 0.015 0.000 2.360 126 Y HA 0.515 5.064 4.550 -0.001 0.000 0.337 126 Y C 0.958 176.948 175.900 0.151 0.000 1.039 126 Y CA -0.989 57.140 58.100 0.050 0.000 1.109 126 Y CB 1.625 40.122 38.460 0.061 0.000 1.201 126 Y HN 0.537 nan 8.280 nan 0.000 0.458 127 G N 1.670 110.685 108.800 0.359 0.000 2.616 127 G HA2 0.392 4.352 3.960 -0.001 0.000 0.268 127 G HA3 0.392 4.352 3.960 -0.001 0.000 0.268 127 G C -1.354 173.667 174.900 0.202 0.000 1.213 127 G CA -0.548 44.745 45.100 0.321 0.000 0.926 127 G HN 0.565 nan 8.290 nan 0.000 0.523 128 L N 0.367 121.687 121.223 0.161 0.000 2.295 128 L HA 0.618 4.958 4.340 -0.001 0.000 0.285 128 L C 0.531 177.485 176.870 0.140 0.000 1.035 128 L CA -0.256 54.667 54.840 0.138 0.000 0.806 128 L CB 1.617 43.791 42.059 0.192 0.000 1.214 128 L HN 0.488 nan 8.230 nan 0.000 0.426 129 S N 3.253 119.021 115.700 0.113 0.000 2.730 129 S HA 0.404 4.874 4.470 -0.001 0.000 0.284 129 S C 0.156 174.968 174.600 0.353 0.000 1.153 129 S CA -0.727 57.601 58.200 0.213 0.000 0.995 129 S CB 0.685 63.955 63.200 0.117 0.000 1.058 129 S HN 0.827 nan 8.310 nan 0.000 0.552 130 N N 0.905 119.873 118.700 0.446 0.000 2.265 130 N HA -0.006 4.733 4.740 -0.001 0.000 0.231 130 N C -0.650 174.944 175.510 0.140 0.000 1.266 130 N CA 0.718 53.915 53.050 0.246 0.000 0.862 130 N CB -0.099 38.514 38.487 0.210 0.000 1.100 130 N HN 0.511 nan 8.380 nan 0.000 0.439 131 I N 2.291 122.919 120.570 0.097 0.000 2.315 131 I HA 0.091 4.260 4.170 -0.001 0.000 0.291 131 I C 0.316 176.538 176.117 0.176 0.000 1.006 131 I CA -1.054 60.292 61.300 0.077 0.000 1.265 131 I CB 1.098 39.099 38.000 0.001 0.000 1.387 131 I HN 0.209 nan 8.210 nan 0.000 0.475 132 V N 5.241 125.219 119.914 0.105 0.000 2.572 132 V HA 0.361 4.481 4.120 -0.001 0.000 0.291 132 V C -0.072 176.088 176.094 0.110 0.000 1.039 132 V CA 0.221 62.565 62.300 0.074 0.000 1.055 132 V CB 0.243 32.074 31.823 0.014 0.000 0.969 132 V HN 0.906 nan 8.190 nan 0.000 0.482 133 H N 1.998 121.044 119.070 -0.039 0.000 2.981 133 H HA 0.700 5.255 4.556 -0.001 0.000 0.327 133 H C -0.413 174.887 175.328 -0.045 0.000 1.342 133 H CA -0.132 55.880 56.048 -0.060 0.000 1.123 133 H CB 1.332 31.037 29.762 -0.094 0.000 1.851 133 H HN 0.708 nan 8.280 nan 0.000 0.531 134 T N -1.639 112.926 114.554 0.019 0.000 2.765 134 T HA 0.184 4.533 4.350 -0.001 0.000 0.251 134 T C 1.014 175.732 174.700 0.031 0.000 1.027 134 T CA -0.640 61.447 62.100 -0.023 0.000 1.030 134 T CB 0.845 69.714 68.868 0.002 0.000 1.935 134 T HN 0.532 nan 8.240 nan 0.000 0.563 135 Q N 0.201 120.027 119.800 0.044 0.000 2.250 135 Q HA 0.230 4.569 4.340 -0.001 0.000 0.200 135 Q C 1.636 177.678 176.000 0.070 0.000 0.941 135 Q CA 0.954 56.807 55.803 0.084 0.000 0.872 135 Q CB -0.652 28.174 28.738 0.147 0.000 0.965 135 Q HN 1.000 nan 8.270 nan 0.000 0.480 136 G N 1.204 110.016 108.800 0.020 0.000 2.614 136 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.303 136 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.303 136 G C 0.247 175.213 174.900 0.110 0.000 1.270 136 G CA 0.373 45.427 45.100 -0.077 0.000 0.988 136 G HN 0.411 nan 8.290 nan 0.000 0.551 137 W N 0.330 121.671 121.300 0.068 0.000 3.047 137 W HA 0.340 4.999 4.660 -0.001 0.000 0.250 137 W C 2.502 179.069 176.519 0.081 0.000 1.314 137 W CA 0.226 57.609 57.345 0.064 0.000 1.540 137 W CB -1.120 28.382 29.460 0.070 0.000 1.127 137 W HN 0.381 nan 8.180 nan 0.000 0.679 138 I N -0.505 120.222 120.570 0.262 0.000 2.315 138 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 138 I C 2.016 178.301 176.117 0.280 0.000 1.117 138 I CA 1.813 63.247 61.300 0.223 0.000 1.404 138 I CB -0.187 37.908 38.000 0.158 0.000 1.071 138 I HN -0.003 nan 8.210 nan 0.000 0.419 139 H N -2.475 116.675 119.070 0.134 0.000 3.935 139 H HA 0.245 4.801 4.556 -0.001 0.000 0.261 139 H C 0.074 175.494 175.328 0.154 0.000 1.102 139 H CA -0.624 55.496 56.048 0.121 0.000 1.176 139 H CB 0.456 30.271 29.762 0.088 0.000 1.434 139 H HN 0.210 nan 8.280 nan 0.000 0.778 140 C N 2.204 121.605 119.300 0.168 0.000 2.398 140 C HA 0.255 4.715 4.460 -0.001 0.000 0.364 140 C C 1.730 176.844 174.990 0.207 0.000 1.219 140 C CA -0.100 59.024 59.018 0.177 0.000 2.312 140 C CB 0.406 28.242 27.740 0.160 0.000 2.428 140 C HN 0.751 nan 8.230 nan 0.000 0.564 141 H N 1.475 120.611 119.070 0.109 0.000 2.551 141 H HA 0.111 4.667 4.556 -0.001 0.000 0.271 141 H C 0.983 176.540 175.328 0.382 0.000 0.984 141 H CA 0.999 57.148 56.048 0.168 0.000 1.164 141 H CB -0.587 29.255 29.762 0.132 0.000 1.437 141 H HN 0.695 nan 8.280 nan 0.000 0.550 142 T N -1.465 113.095 114.554 0.010 0.000 3.252 142 T HA 0.279 4.629 4.350 -0.001 0.000 0.286 142 T C -2.591 172.335 174.700 0.378 0.000 1.013 142 T CA -1.224 61.053 62.100 0.295 0.000 0.914 142 T CB 0.358 69.274 68.868 0.079 0.000 1.131 142 T HN 0.126 nan 8.240 nan 0.000 0.529 143 P HA 0.415 nan 4.420 nan 0.000 0.276 143 P C 0.737 178.277 177.300 0.400 0.000 1.230 143 P CA -0.156 63.118 63.100 0.289 0.000 0.776 143 P CB 1.500 33.353 31.700 0.256 0.000 0.888 144 A N 4.613 127.560 122.820 0.211 0.000 2.021 144 A HA 0.142 4.462 4.320 -0.001 0.000 0.216 144 A C 1.297 179.039 177.584 0.263 0.000 1.163 144 A CA 0.719 52.824 52.037 0.113 0.000 0.676 144 A CB -0.554 18.289 19.000 -0.261 0.000 0.818 144 A HN 0.706 nan 8.150 nan 0.000 0.453 145 I N -4.426 116.207 120.570 0.105 0.000 3.145 145 I HA 0.602 4.772 4.170 -0.001 0.000 0.313 145 I C -1.300 174.390 176.117 -0.711 0.000 1.122 145 I CA -1.078 60.151 61.300 -0.118 0.000 0.987 145 I CB 1.505 39.397 38.000 -0.180 0.000 1.236 145 I HN -0.132 nan 8.210 nan 0.000 0.453 146 D N 1.279 120.891 120.400 -1.314 0.000 2.344 146 D HA 0.588 5.227 4.640 -0.001 0.000 0.244 146 D C 0.428 176.269 176.300 -0.764 0.000 1.134 146 D CA 0.397 53.630 54.000 -1.279 0.000 0.930 146 D CB 2.025 42.068 40.800 -1.263 0.000 1.175 146 D HN 0.717 nan 8.370 nan 0.000 0.437 147 A N 0.957 123.475 122.820 -0.504 0.000 1.963 147 A HA 0.044 4.363 4.320 -0.001 0.000 0.211 147 A C 2.057 179.383 177.584 -0.431 0.000 1.380 147 A CA 0.433 52.260 52.037 -0.350 0.000 0.690 147 A CB -0.604 18.351 19.000 -0.076 0.000 1.060 147 A HN 0.484 nan 8.150 nan 0.000 0.498 148 S N -0.059 115.466 115.700 -0.291 0.000 2.399 148 S HA -0.057 4.413 4.470 -0.001 0.000 0.231 148 S C 1.890 176.309 174.600 -0.301 0.000 1.022 148 S CA 1.352 59.380 58.200 -0.288 0.000 0.983 148 S CB -0.395 62.765 63.200 -0.067 0.000 0.803 148 S HN 0.729 nan 8.310 nan 0.000 0.480 149 G N 1.199 109.805 108.800 -0.323 0.000 2.394 149 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.215 149 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.215 149 G C 1.302 175.942 174.900 -0.434 0.000 1.165 149 G CA 0.426 45.375 45.100 -0.252 0.000 0.784 149 G HN 0.514 nan 8.290 nan 0.000 0.535 150 I N 0.527 120.606 120.570 -0.818 0.000 2.315 150 I HA -0.123 4.047 4.170 -0.001 0.000 0.248 150 I C 2.687 178.561 176.117 -0.405 0.000 1.117 150 I CA 0.311 61.171 61.300 -0.733 0.000 1.404 150 I CB -0.219 37.229 38.000 -0.920 0.000 1.071 150 I HN 0.006 nan 8.210 nan 0.000 0.419 151 V N 1.109 120.769 119.914 -0.425 0.000 2.307 151 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 151 V C 2.577 178.532 176.094 -0.232 0.000 1.045 151 V CA 1.891 63.977 62.300 -0.358 0.000 1.024 151 V CB -0.623 30.839 31.823 -0.602 0.000 0.651 151 V HN 0.346 nan 8.190 nan 0.000 0.449 152 K N 1.299 121.572 120.400 -0.211 0.000 1.987 152 K HA -0.198 4.122 4.320 -0.001 0.000 0.216 152 K C 2.071 178.634 176.600 -0.062 0.000 1.051 152 K CA 2.223 58.444 56.287 -0.111 0.000 0.942 152 K CB -1.212 31.246 32.500 -0.070 0.000 0.722 152 K HN 0.347 nan 8.250 nan 0.000 0.444 153 A N 0.311 123.106 122.820 -0.041 0.000 1.870 153 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 153 A C 2.408 179.990 177.584 -0.003 0.000 1.286 153 A CA 3.096 55.139 52.037 0.010 0.000 0.682 153 A CB -1.402 17.632 19.000 0.056 0.000 0.844 153 A HN 0.174 nan 8.150 nan 0.000 0.460 154 V N -0.165 119.724 119.914 -0.041 0.000 2.231 154 V HA -0.370 3.750 4.120 -0.001 0.000 0.250 154 V C 2.672 178.777 176.094 0.018 0.000 1.058 154 V CA 2.389 64.676 62.300 -0.021 0.000 1.022 154 V CB -0.801 30.986 31.823 -0.061 0.000 0.640 154 V HN 0.575 nan 8.190 nan 0.000 0.445 155 M N -0.533 119.068 119.600 0.002 0.000 2.358 155 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 155 M C 1.818 178.183 176.300 0.108 0.000 1.064 155 M CA 1.290 56.622 55.300 0.053 0.000 1.093 155 M CB -1.389 31.207 32.600 -0.008 0.000 1.401 155 M HN 0.379 nan 8.290 nan 0.000 0.440 156 D N 0.365 120.796 120.400 0.052 0.000 2.117 156 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 156 D C 2.068 178.425 176.300 0.095 0.000 0.982 156 D CA 0.927 54.953 54.000 0.044 0.000 0.828 156 D CB 0.027 40.827 40.800 0.000 0.000 0.967 156 D HN 0.218 nan 8.370 nan 0.000 0.464 157 E N 0.136 120.391 120.200 0.092 0.000 2.051 157 E HA -0.058 4.291 4.350 -0.001 0.000 0.192 157 E C 1.802 178.512 176.600 0.184 0.000 0.991 157 E CA 0.622 57.089 56.400 0.112 0.000 0.799 157 E CB -0.088 29.663 29.700 0.085 0.000 0.748 157 E HN 0.349 nan 8.360 nan 0.000 0.449 158 L N 0.245 121.596 121.223 0.213 0.000 2.741 158 L HA 0.115 4.455 4.340 -0.001 0.000 0.237 158 L C 1.705 178.801 176.870 0.377 0.000 1.178 158 L CA -0.309 54.737 54.840 0.344 0.000 0.973 158 L CB -0.301 41.892 42.059 0.224 0.000 1.255 158 L HN 0.017 nan 8.230 nan 0.000 0.498 159 Y N 2.690 123.084 120.300 0.157 0.000 2.062 159 Y HA -0.403 4.146 4.550 -0.001 0.000 0.276 159 Y C 2.290 178.290 175.900 0.167 0.000 1.189 159 Y CA 2.486 60.666 58.100 0.132 0.000 1.130 159 Y CB -0.138 38.363 38.460 0.069 0.000 0.959 159 Y HN 0.474 nan 8.280 nan 0.000 0.499 160 E N -1.829 118.415 120.200 0.073 0.000 2.209 160 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 160 E C 1.629 178.108 176.600 -0.202 0.000 0.993 160 E CA 1.807 58.127 56.400 -0.134 0.000 0.819 160 E CB -0.926 28.686 29.700 -0.147 0.000 0.745 160 E HN 0.674 nan 8.360 nan 0.000 0.477 161 Y N -0.908 119.405 120.300 0.022 0.000 2.516 161 Y HA 0.023 4.573 4.550 -0.001 0.000 0.291 161 Y C 1.705 177.640 175.900 0.058 0.000 1.131 161 Y CA 0.560 58.689 58.100 0.047 0.000 1.281 161 Y CB -0.021 38.489 38.460 0.083 0.000 1.013 161 Y HN 0.093 nan 8.280 nan 0.000 0.554 162 F N 0.602 120.559 119.950 0.011 0.000 2.179 162 F HA -0.125 4.401 4.527 -0.001 0.000 0.292 162 F C 2.484 178.221 175.800 -0.104 0.000 1.089 162 F CA 1.684 59.666 58.000 -0.030 0.000 1.295 162 F CB -0.423 38.530 39.000 -0.078 0.000 1.041 162 F HN -0.009 nan 8.300 nan 0.000 0.487 163 T N -2.638 111.862 114.554 -0.090 0.000 3.088 163 T HA 0.014 4.363 4.350 -0.001 0.000 0.259 163 T C 0.646 175.209 174.700 -0.228 0.000 1.122 163 T CA 0.332 62.328 62.100 -0.173 0.000 1.095 163 T CB -0.105 68.621 68.868 -0.238 0.000 0.930 163 T HN 0.160 nan 8.240 nan 0.000 0.508 164 D N 0.233 120.514 120.400 -0.198 0.000 2.553 164 D HA 0.250 4.889 4.640 -0.001 0.000 0.249 164 D C -1.072 175.157 176.300 -0.118 0.000 1.062 164 D CA -0.723 53.139 54.000 -0.231 0.000 1.085 164 D CB 1.658 42.356 40.800 -0.170 0.000 1.350 164 D HN 0.338 nan 8.370 nan 0.000 0.575 165 H N 1.067 120.117 119.070 -0.034 0.000 2.565 165 H HA 0.232 4.788 4.556 -0.001 0.000 0.231 165 H C 0.308 175.662 175.328 0.043 0.000 1.692 165 H CA -0.186 55.876 56.048 0.023 0.000 1.269 165 H CB 0.674 30.436 29.762 0.001 0.000 1.615 165 H HN -0.036 nan 8.280 nan 0.000 0.554 166 K N 1.686 122.196 120.400 0.183 0.000 2.417 166 K HA 0.187 4.506 4.320 -0.001 0.000 0.196 166 K C -0.286 176.420 176.600 0.176 0.000 1.023 166 K CA 0.178 56.535 56.287 0.116 0.000 1.122 166 K CB 0.600 33.079 32.500 -0.035 0.000 0.850 166 K HN 0.421 nan 8.250 nan 0.000 0.521 167 L N 1.061 122.407 121.223 0.205 0.000 2.342 167 L HA 0.319 4.659 4.340 -0.001 0.000 0.271 167 L C -1.786 175.125 176.870 0.068 0.000 1.008 167 L CA -1.942 52.967 54.840 0.115 0.000 0.818 167 L CB 1.844 44.028 42.059 0.209 0.000 1.296 167 L HN -0.183 nan 8.230 nan 0.000 0.427 168 P HA 0.091 nan 4.420 nan 0.000 0.240 168 P C -0.052 177.134 177.300 -0.189 0.000 1.190 168 P CA 0.464 63.476 63.100 -0.147 0.000 0.781 168 P CB 1.002 32.517 31.700 -0.308 0.000 0.931 169 A N -0.464 122.185 122.820 -0.284 0.000 2.567 169 A HA 0.658 4.978 4.320 -0.001 0.000 0.289 169 A C -0.695 176.436 177.584 -0.755 0.000 1.177 169 A CA -0.930 50.689 52.037 -0.697 0.000 0.694 169 A CB 0.753 19.658 19.000 -0.158 0.000 1.292 169 A HN 0.031 nan 8.150 nan 0.000 0.425 170 M N 0.862 119.891 119.600 -0.952 0.000 2.200 170 M HA 0.465 4.945 4.480 -0.001 0.000 0.355 170 M C -0.882 175.206 176.300 -0.354 0.000 1.283 170 M CA 0.023 55.001 55.300 -0.536 0.000 1.124 170 M CB 0.126 32.418 32.600 -0.513 0.000 1.625 170 M HN 0.813 nan 8.290 nan 0.000 0.463 171 C N 6.865 125.982 119.300 -0.304 0.000 2.397 171 C HA 0.661 5.120 4.460 -0.001 0.000 0.325 171 C C -0.804 174.018 174.990 -0.281 0.000 1.201 171 C CA -0.752 58.033 59.018 -0.387 0.000 1.377 171 C CB 1.212 28.678 27.740 -0.457 0.000 2.038 171 C HN 0.952 nan 8.230 nan 0.000 0.457 172 R N 5.217 125.555 120.500 -0.271 0.000 2.346 172 R HA 0.628 4.968 4.340 -0.001 0.000 0.311 172 R C -0.768 175.439 176.300 -0.155 0.000 0.983 172 R CA -0.461 55.523 56.100 -0.193 0.000 0.880 172 R CB 1.228 31.418 30.300 -0.182 0.000 1.100 172 R HN 0.772 nan 8.270 nan 0.000 0.453 173 I N 1.214 121.722 120.570 -0.103 0.000 2.377 173 I HA 0.318 4.487 4.170 -0.001 0.000 0.293 173 I C 0.022 176.106 176.117 -0.054 0.000 0.987 173 I CA -0.286 60.965 61.300 -0.083 0.000 1.185 173 I CB 1.885 39.842 38.000 -0.073 0.000 1.341 173 I HN 0.358 nan 8.210 nan 0.000 0.455 174 S N 6.398 122.065 115.700 -0.056 0.000 2.549 174 S HA 0.687 5.157 4.470 -0.001 0.000 0.280 174 S C -0.959 173.619 174.600 -0.037 0.000 1.109 174 S CA -0.636 57.545 58.200 -0.032 0.000 0.905 174 S CB 2.414 65.594 63.200 -0.035 0.000 1.081 174 S HN 0.500 nan 8.310 nan 0.000 0.477 175 L N 2.018 123.231 121.223 -0.016 0.000 2.408 175 L HA 0.911 5.250 4.340 -0.001 0.000 0.268 175 L C -1.185 175.673 176.870 -0.020 0.000 0.986 175 L CA -0.564 54.249 54.840 -0.044 0.000 0.820 175 L CB 1.551 43.552 42.059 -0.096 0.000 1.303 175 L HN 0.822 nan 8.230 nan 0.000 0.411 176 A N 2.686 125.483 122.820 -0.039 0.000 2.356 176 A HA 0.471 4.791 4.320 -0.001 0.000 0.310 176 A C 0.466 178.019 177.584 -0.052 0.000 1.075 176 A CA -0.580 51.441 52.037 -0.026 0.000 0.746 176 A CB 1.089 20.086 19.000 -0.006 0.000 1.221 176 A HN 0.991 nan 8.150 nan 0.000 0.443 177 C N 0.311 119.583 119.300 -0.047 0.000 2.500 177 C HA 0.388 4.848 4.460 -0.001 0.000 0.273 177 C C 1.112 176.104 174.990 0.003 0.000 1.428 177 C CA -0.246 58.738 59.018 -0.057 0.000 1.766 177 C CB -2.586 25.113 27.740 -0.068 0.000 1.817 177 C HN 1.151 nan 8.230 nan 0.000 0.543 178 C N -1.953 117.359 119.300 0.021 0.000 3.320 178 C HA 0.835 5.295 4.460 -0.001 0.000 0.335 178 C C 1.623 176.631 174.990 0.029 0.000 1.430 178 C CA -0.134 58.912 59.018 0.048 0.000 1.271 178 C CB 0.890 28.703 27.740 0.121 0.000 1.609 178 C HN 0.425 nan 8.230 nan 0.000 0.457 179 A N 0.480 123.325 122.820 0.042 0.000 2.131 179 A HA -0.114 4.206 4.320 -0.001 0.000 0.220 179 A C 1.654 179.225 177.584 -0.022 0.000 1.158 179 A CA 2.074 54.115 52.037 0.006 0.000 0.665 179 A CB -1.319 17.692 19.000 0.018 0.000 0.795 179 A HN 0.932 nan 8.150 nan 0.000 0.460 180 N N -1.383 117.317 118.700 -0.001 0.000 2.334 180 N HA -0.115 4.624 4.740 -0.001 0.000 0.187 180 N C 0.315 175.799 175.510 -0.043 0.000 1.016 180 N CA 0.683 53.722 53.050 -0.018 0.000 0.879 180 N CB -0.317 38.174 38.487 0.008 0.000 0.965 180 N HN 0.509 nan 8.380 nan 0.000 0.438 181 M N -0.076 119.507 119.600 -0.029 0.000 2.573 181 M HA -0.227 4.253 4.480 -0.001 0.000 0.184 181 M C -0.410 175.891 176.300 0.002 0.000 0.953 181 M CA -0.221 55.065 55.300 -0.024 0.000 0.592 181 M CB -1.156 31.401 32.600 -0.072 0.000 1.151 181 M HN 0.256 nan 8.290 nan 0.000 0.850 182 C N 0.776 120.084 119.300 0.014 0.000 2.460 182 C HA 0.386 4.845 4.460 -0.001 0.000 0.322 182 C C 1.573 176.582 174.990 0.031 0.000 1.333 182 C CA 0.569 59.599 59.018 0.019 0.000 1.631 182 C CB -2.084 25.666 27.740 0.016 0.000 1.672 182 C HN 0.882 nan 8.230 nan 0.000 0.596 183 G N -1.110 107.727 108.800 0.061 0.000 3.265 183 G HA2 0.508 4.467 3.960 -0.001 0.000 0.171 183 G HA3 0.508 4.467 3.960 -0.001 0.000 0.171 183 G C 0.341 175.309 174.900 0.113 0.000 1.110 183 G CA 0.556 45.692 45.100 0.060 0.000 0.855 183 G HN 0.213 nan 8.290 nan 0.000 0.658 184 A N -0.293 122.549 122.820 0.036 0.000 2.423 184 A HA 0.526 4.845 4.320 -0.001 0.000 0.246 184 A C 2.013 179.540 177.584 -0.096 0.000 1.278 184 A CA 0.618 52.612 52.037 -0.072 0.000 0.903 184 A CB -0.210 18.734 19.000 -0.094 0.000 0.997 184 A HN 0.574 nan 8.150 nan 0.000 0.510 185 V N 1.474 121.411 119.914 0.038 0.000 2.311 185 V HA -0.369 3.750 4.120 -0.001 0.000 0.256 185 V C 2.571 178.691 176.094 0.045 0.000 1.077 185 V CA 2.421 64.745 62.300 0.039 0.000 1.067 185 V CB -1.185 30.676 31.823 0.064 0.000 0.659 185 V HN 0.939 nan 8.190 nan 0.000 0.451 186 H N 0.252 119.301 119.070 -0.034 0.000 2.561 186 H HA 0.260 4.816 4.556 -0.001 0.000 0.278 186 H C 1.018 176.331 175.328 -0.026 0.000 1.014 186 H CA 1.077 57.105 56.048 -0.033 0.000 1.211 186 H CB -0.189 29.553 29.762 -0.033 0.000 1.365 186 H HN 0.489 nan 8.280 nan 0.000 0.594 187 A N 0.636 123.271 122.820 -0.309 0.000 3.253 187 A HA 0.423 4.742 4.320 -0.001 0.000 0.290 187 A C -0.178 177.308 177.584 -0.163 0.000 0.950 187 A CA -0.239 51.669 52.037 -0.215 0.000 0.986 187 A CB 0.253 19.098 19.000 -0.258 0.000 1.104 187 A HN 0.286 nan 8.150 nan 0.000 0.481 188 S N -0.732 114.893 115.700 -0.126 0.000 2.566 188 S HA 0.377 4.846 4.470 -0.001 0.000 0.298 188 S C 0.346 174.864 174.600 -0.136 0.000 1.083 188 S CA -0.473 57.650 58.200 -0.128 0.000 0.978 188 S CB 1.088 64.223 63.200 -0.108 0.000 1.073 188 S HN 0.440 nan 8.310 nan 0.000 0.491 189 D N 1.625 121.915 120.400 -0.183 0.000 2.104 189 D HA -0.018 4.621 4.640 -0.001 0.000 0.194 189 D C 0.239 176.421 176.300 -0.197 0.000 0.994 189 D CA 1.526 55.382 54.000 -0.240 0.000 0.830 189 D CB 0.092 40.667 40.800 -0.375 0.000 0.959 189 D HN 0.477 nan 8.370 nan 0.000 0.452 190 I N 0.172 120.641 120.570 -0.168 0.000 2.466 190 I HA 0.423 4.593 4.170 -0.001 0.000 0.289 190 I C -0.713 175.353 176.117 -0.084 0.000 1.026 190 I CA -0.726 60.509 61.300 -0.108 0.000 1.078 190 I CB 2.334 40.270 38.000 -0.107 0.000 1.249 190 I HN -0.183 nan 8.210 nan 0.000 0.429 191 A N 7.263 130.048 122.820 -0.058 0.000 2.371 191 A HA 0.859 5.178 4.320 -0.001 0.000 0.311 191 A C -0.886 176.668 177.584 -0.050 0.000 1.068 191 A CA -0.458 51.548 52.037 -0.051 0.000 0.744 191 A CB 1.083 20.061 19.000 -0.037 0.000 1.239 191 A HN 0.667 nan 8.150 nan 0.000 0.435 192 I N 2.654 123.186 120.570 -0.064 0.000 2.354 192 I HA 0.382 4.551 4.170 -0.001 0.000 0.286 192 I C -0.834 175.237 176.117 -0.077 0.000 1.007 192 I CA -0.696 60.555 61.300 -0.082 0.000 1.167 192 I CB 1.725 39.653 38.000 -0.120 0.000 1.320 192 I HN 0.287 nan 8.210 nan 0.000 0.458 193 V N 5.360 125.236 119.914 -0.062 0.000 2.378 193 V HA 0.423 4.542 4.120 -0.001 0.000 0.288 193 V C 0.846 176.912 176.094 -0.047 0.000 1.016 193 V CA -0.823 61.449 62.300 -0.047 0.000 0.840 193 V CB 1.340 33.147 31.823 -0.026 0.000 0.994 193 V HN 0.885 nan 8.190 nan 0.000 0.431 194 G N 5.693 114.461 108.800 -0.055 0.000 2.225 194 G HA2 0.369 4.328 3.960 -0.001 0.000 0.245 194 G HA3 0.369 4.328 3.960 -0.001 0.000 0.245 194 G C -0.292 174.588 174.900 -0.033 0.000 1.249 194 G CA 0.215 45.286 45.100 -0.047 0.000 0.919 194 G HN 0.939 nan 8.290 nan 0.000 0.486 195 I N -0.470 120.090 120.570 -0.018 0.000 2.934 195 I HA 0.585 4.755 4.170 -0.001 0.000 0.306 195 I C -0.497 175.570 176.117 -0.083 0.000 1.110 195 I CA -1.367 59.941 61.300 0.013 0.000 1.019 195 I CB 2.311 40.386 38.000 0.124 0.000 1.227 195 I HN 0.386 nan 8.210 nan 0.000 0.434 196 H N 2.897 122.056 119.070 0.147 0.000 2.544 196 H HA 0.550 5.105 4.556 -0.001 0.000 0.342 196 H C -0.410 174.899 175.328 -0.032 0.000 1.185 196 H CA -0.735 55.359 56.048 0.078 0.000 1.264 196 H CB 2.196 31.981 29.762 0.039 0.000 1.607 196 H HN 0.579 nan 8.280 nan 0.000 0.550 197 R N 0.088 120.466 120.500 -0.204 0.000 2.549 197 R HA 0.114 4.453 4.340 -0.001 0.000 0.344 197 R C -0.234 175.355 176.300 -1.186 0.000 0.979 197 R CA -0.008 55.585 56.100 -0.845 0.000 1.140 197 R CB 0.787 30.718 30.300 -0.615 0.000 1.377 197 R HN 0.583 nan 8.270 nan 0.000 0.541 198 T N -0.510 113.700 114.554 -0.574 0.000 2.841 198 T HA 0.496 4.846 4.350 -0.001 0.000 0.283 198 T C -2.753 171.971 174.700 0.040 0.000 1.000 198 T CA -2.443 59.492 62.100 -0.274 0.000 0.977 198 T CB 2.724 71.503 68.868 -0.147 0.000 0.979 198 T HN -0.222 nan 8.240 nan 0.000 0.446 199 P HA 0.333 nan 4.420 nan 0.000 0.274 199 P C -2.669 174.625 177.300 -0.010 0.000 1.256 199 P CA -1.718 61.467 63.100 0.141 0.000 0.795 199 P CB -0.607 31.165 31.700 0.120 0.000 1.038 200 P HA 0.296 nan 4.420 nan 0.000 0.280 200 P C -0.369 176.908 177.300 -0.038 0.000 1.244 200 P CA 0.053 63.107 63.100 -0.077 0.000 0.784 200 P CB 0.485 32.145 31.700 -0.066 0.000 0.913 201 I N 5.891 126.437 120.570 -0.040 0.000 2.291 201 I HA 0.198 4.368 4.170 -0.001 0.000 0.292 201 I C -1.930 174.184 176.117 -0.005 0.000 1.064 201 I CA -2.352 58.937 61.300 -0.018 0.000 1.269 201 I CB 0.783 38.773 38.000 -0.016 0.000 1.418 201 I HN 0.120 nan 8.210 nan 0.000 0.485 202 P HA -0.020 nan 4.420 nan 0.000 0.265 202 P C -0.588 176.723 177.300 0.018 0.000 1.193 202 P CA -0.092 63.016 63.100 0.013 0.000 0.765 202 P CB 0.387 32.092 31.700 0.008 0.000 0.823 203 N N 3.105 121.823 118.700 0.030 0.000 2.609 203 N HA 0.042 4.782 4.740 -0.001 0.000 0.234 203 N C 0.161 175.686 175.510 0.026 0.000 1.001 203 N CA -0.119 52.949 53.050 0.030 0.000 0.926 203 N CB 0.338 38.851 38.487 0.044 0.000 1.130 203 N HN 0.178 nan 8.380 nan 0.000 0.510 204 D N 2.053 122.464 120.400 0.018 0.000 2.123 204 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 204 D C 1.320 177.628 176.300 0.015 0.000 0.992 204 D CA 1.144 55.152 54.000 0.014 0.000 0.833 204 D CB 0.319 41.124 40.800 0.009 0.000 0.954 204 D HN 0.709 nan 8.370 nan 0.000 0.455 205 E N 0.471 120.680 120.200 0.016 0.000 2.033 205 E HA -0.209 4.141 4.350 -0.001 0.000 0.199 205 E C 1.977 178.587 176.600 0.018 0.000 1.011 205 E CA 1.294 57.703 56.400 0.015 0.000 0.815 205 E CB -0.063 29.646 29.700 0.016 0.000 0.755 205 E HN 0.175 nan 8.360 nan 0.000 0.451 206 A N 0.623 123.458 122.820 0.025 0.000 2.070 206 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 206 A C 2.085 179.683 177.584 0.024 0.000 1.159 206 A CA 1.064 53.118 52.037 0.029 0.000 0.656 206 A CB -0.514 18.513 19.000 0.045 0.000 0.800 206 A HN 0.326 nan 8.150 nan 0.000 0.453 207 I N -1.219 119.364 120.570 0.022 0.000 2.233 207 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 207 I C 2.736 178.859 176.117 0.009 0.000 1.093 207 I CA 1.127 62.437 61.300 0.016 0.000 1.380 207 I CB -0.386 37.623 38.000 0.016 0.000 1.067 207 I HN 0.260 nan 8.210 nan 0.000 0.413 208 R N 1.192 121.697 120.500 0.009 0.000 2.083 208 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 208 R C 2.327 178.630 176.300 0.005 0.000 1.137 208 R CA 1.488 57.591 56.100 0.006 0.000 0.951 208 R CB -0.260 30.044 30.300 0.006 0.000 0.851 208 R HN 0.375 nan 8.270 nan 0.000 0.434 209 K N -0.506 119.898 120.400 0.006 0.000 2.062 209 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 209 K C 1.743 178.345 176.600 0.003 0.000 1.051 209 K CA 1.727 58.017 56.287 0.005 0.000 0.941 209 K CB 0.047 32.551 32.500 0.007 0.000 0.719 209 K HN 0.299 nan 8.250 nan 0.000 0.440 210 T N -2.388 112.168 114.554 0.003 0.000 3.170 210 T HA 0.253 4.602 4.350 -0.001 0.000 0.288 210 T C 0.023 174.720 174.700 -0.006 0.000 0.992 210 T CA -0.720 61.379 62.100 -0.002 0.000 0.909 210 T CB -0.354 68.513 68.868 -0.002 0.000 1.133 210 T HN 0.019 nan 8.240 nan 0.000 0.530 211 c N 1.665 120.264 118.600 -0.003 0.000 2.563 211 c HA 0.675 5.244 4.570 -0.001 0.000 0.314 211 c C 0.005 174.093 174.090 -0.005 0.000 1.199 211 c CA -0.920 55.406 56.329 -0.005 0.000 1.564 211 c CB 1.758 44.268 42.510 -0.001 0.000 2.173 211 c HN 0.419 nan 8.230 nan 0.000 0.485 212 E N 2.060 122.256 120.200 -0.007 0.000 1.998 212 E HA 0.238 4.587 4.350 -0.001 0.000 0.257 212 E C 0.904 177.501 176.600 -0.005 0.000 1.038 212 E CA -0.018 56.379 56.400 -0.005 0.000 0.869 212 E CB 0.256 29.952 29.700 -0.006 0.000 1.135 212 E HN 0.629 nan 8.360 nan 0.000 0.430 213 I N 4.320 124.888 120.570 -0.003 0.000 2.103 213 I HA -0.321 3.848 4.170 -0.001 0.000 0.241 213 I C -0.778 175.337 176.117 -0.004 0.000 1.036 213 I CA 1.531 62.829 61.300 -0.003 0.000 1.300 213 I CB -1.178 36.821 38.000 -0.002 0.000 1.010 213 I HN 0.371 nan 8.210 nan 0.000 0.406 214 P HA -0.154 nan 4.420 nan 0.000 0.216 214 P C 1.748 179.045 177.300 -0.006 0.000 1.150 214 P CA 2.031 65.128 63.100 -0.005 0.000 0.837 214 P CB -0.118 31.580 31.700 -0.004 0.000 0.786 215 S N -2.084 113.613 115.700 -0.005 0.000 2.377 215 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 215 S C 1.936 176.533 174.600 -0.005 0.000 1.030 215 S CA 1.603 59.800 58.200 -0.005 0.000 0.970 215 S CB -1.921 61.276 63.200 -0.004 0.000 0.830 215 S HN 0.074 nan 8.310 nan 0.000 0.473 216 T N 2.957 117.508 114.554 -0.006 0.000 2.607 216 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 216 T C 1.935 176.631 174.700 -0.006 0.000 1.049 216 T CA 1.738 63.835 62.100 -0.005 0.000 1.162 216 T CB -0.881 67.985 68.868 -0.003 0.000 0.863 216 T HN 0.252 nan 8.240 nan 0.000 0.424 217 V N 1.750 121.660 119.914 -0.007 0.000 2.282 217 V HA -0.233 3.887 4.120 -0.001 0.000 0.249 217 V C 2.834 178.920 176.094 -0.013 0.000 1.057 217 V CA 1.894 64.188 62.300 -0.010 0.000 1.032 217 V CB -1.161 30.656 31.823 -0.010 0.000 0.645 217 V HN 0.594 nan 8.190 nan 0.000 0.447 218 A N -0.557 122.256 122.820 -0.011 0.000 2.119 218 A HA 0.125 4.444 4.320 -0.001 0.000 0.217 218 A C 2.293 179.870 177.584 -0.012 0.000 1.153 218 A CA 1.411 53.440 52.037 -0.013 0.000 0.692 218 A CB -0.484 18.510 19.000 -0.010 0.000 0.799 218 A HN 0.571 nan 8.150 nan 0.000 0.458 219 A N -1.142 121.673 122.820 -0.008 0.000 2.066 219 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 219 A C 1.399 178.981 177.584 -0.003 0.000 1.157 219 A CA 0.841 52.876 52.037 -0.003 0.000 0.670 219 A CB -1.114 17.886 19.000 0.000 0.000 0.804 219 A HN 0.709 nan 8.150 nan 0.000 0.453 220 C N 1.368 120.661 119.300 -0.011 0.000 2.627 220 C HA 0.412 4.872 4.460 -0.001 0.000 0.404 220 C C -0.846 174.127 174.990 -0.028 0.000 1.340 220 C CA -1.362 57.646 59.018 -0.016 0.000 1.758 220 C CB 0.031 27.756 27.740 -0.026 0.000 2.501 220 C HN 0.407 nan 8.230 nan 0.000 0.588 221 P HA -0.019 nan 4.420 nan 0.000 0.226 221 P C 1.175 178.401 177.300 -0.124 0.000 1.153 221 P CA 1.501 64.570 63.100 -0.051 0.000 0.777 221 P CB 0.029 31.756 31.700 0.045 0.000 0.794 222 T N -6.317 108.181 114.554 -0.094 0.000 3.085 222 T HA 0.405 4.754 4.350 -0.001 0.000 0.264 222 T C 1.383 176.031 174.700 -0.087 0.000 1.019 222 T CA 0.236 62.269 62.100 -0.112 0.000 0.910 222 T CB -0.526 68.280 68.868 -0.103 0.000 1.059 222 T HN 0.159 nan 8.240 nan 0.000 0.542 223 G N 1.331 110.089 108.800 -0.070 0.000 2.225 223 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.267 223 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.267 223 G C 1.023 175.893 174.900 -0.049 0.000 1.024 223 G CA 0.084 45.151 45.100 -0.054 0.000 0.784 223 G HN 1.099 nan 8.290 nan 0.000 0.507 224 A N -1.115 121.673 122.820 -0.053 0.000 2.172 224 A HA 0.500 4.819 4.320 -0.001 0.000 0.216 224 A C 1.265 178.827 177.584 -0.036 0.000 1.154 224 A CA 0.934 52.941 52.037 -0.050 0.000 0.701 224 A CB 0.055 19.018 19.000 -0.063 0.000 0.789 224 A HN 0.734 nan 8.150 nan 0.000 0.465 225 L N -0.181 121.023 121.223 -0.031 0.000 2.317 225 L HA 0.476 4.815 4.340 -0.001 0.000 0.281 225 L C -0.238 176.620 176.870 -0.020 0.000 1.024 225 L CA -0.447 54.380 54.840 -0.023 0.000 0.810 225 L CB 1.694 43.742 42.059 -0.018 0.000 1.240 225 L HN 0.058 nan 8.230 nan 0.000 0.427 226 K N 3.333 123.723 120.400 -0.016 0.000 2.501 226 K HA 0.434 4.753 4.320 -0.001 0.000 0.252 226 K C -2.683 173.911 176.600 -0.010 0.000 0.934 226 K CA -1.753 54.525 56.287 -0.014 0.000 0.797 226 K CB 2.766 35.257 32.500 -0.015 0.000 1.270 226 K HN 0.232 nan 8.250 nan 0.000 0.431 227 P HA 0.006 nan 4.420 nan 0.000 0.271 227 P C -0.995 176.301 177.300 -0.006 0.000 1.216 227 P CA 0.019 63.116 63.100 -0.006 0.000 0.771 227 P CB 0.588 32.285 31.700 -0.006 0.000 0.864 228 D N 3.104 123.501 120.400 -0.004 0.000 2.472 228 D HA 0.241 4.881 4.640 -0.001 0.000 0.234 228 D C 0.611 176.909 176.300 -0.003 0.000 1.088 228 D CA -0.419 53.578 54.000 -0.004 0.000 0.882 228 D CB 0.178 40.976 40.800 -0.004 0.000 1.037 228 D HN 0.109 nan 8.370 nan 0.000 0.520 229 M N 2.261 121.859 119.600 -0.003 0.000 2.691 229 M HA 0.045 4.525 4.480 -0.001 0.000 0.227 229 M C 1.831 178.130 176.300 -0.002 0.000 1.120 229 M CA 0.112 55.410 55.300 -0.002 0.000 1.034 229 M CB 0.259 32.858 32.600 -0.003 0.000 1.675 229 M HN 0.180 nan 8.290 nan 0.000 0.514 230 K N 0.901 121.300 120.400 -0.002 0.000 1.965 230 K HA -0.063 4.256 4.320 -0.001 0.000 0.214 230 K C 1.136 177.736 176.600 -0.001 0.000 1.042 230 K CA 1.349 57.635 56.287 -0.002 0.000 0.950 230 K CB -0.118 32.381 32.500 -0.002 0.000 0.733 230 K HN 0.267 nan 8.250 nan 0.000 0.441 231 N N -1.047 117.652 118.700 -0.000 0.000 1.675 231 N HA -0.201 4.539 4.740 -0.001 0.000 0.210 231 N C -0.754 174.756 175.510 0.001 0.000 1.267 231 N CA 1.862 54.912 53.050 0.000 0.000 4.051 231 N CB -0.769 37.718 38.487 -0.001 0.000 0.680 231 N HN 0.268 nan 8.380 nan 0.000 0.289 232 K N 0.122 120.522 120.400 0.000 0.000 3.071 232 K HA -0.212 4.107 4.320 -0.001 0.000 0.262 232 K C -0.161 176.440 176.600 0.002 0.000 0.977 232 K CA 1.483 57.771 56.287 0.001 0.000 0.721 232 K CB -1.427 31.073 32.500 0.001 0.000 1.293 232 K HN 0.600 nan 8.250 nan 0.000 0.475 233 T N -1.085 113.469 114.554 0.001 0.000 2.626 233 T HA 0.776 5.125 4.350 -0.001 0.000 0.279 233 T C -1.020 173.680 174.700 0.001 0.000 0.983 233 T CA -0.904 61.198 62.100 0.003 0.000 1.059 233 T CB 1.150 70.020 68.868 0.004 0.000 1.396 233 T HN 0.187 nan 8.240 nan 0.000 0.519 234 I N 1.595 122.166 120.570 0.002 0.000 2.474 234 I HA 0.499 4.669 4.170 -0.001 0.000 0.294 234 I C -0.212 175.903 176.117 -0.002 0.000 1.005 234 I CA -0.886 60.414 61.300 -0.001 0.000 1.113 234 I CB 2.016 40.016 38.000 0.001 0.000 1.289 234 I HN 0.398 nan 8.210 nan 0.000 0.436 235 K N 4.091 124.487 120.400 -0.005 0.000 2.138 235 K HA 0.629 4.949 4.320 -0.001 0.000 0.263 235 K C -1.173 175.420 176.600 -0.011 0.000 0.965 235 K CA -0.707 55.576 56.287 -0.007 0.000 0.868 235 K CB 2.708 35.203 32.500 -0.008 0.000 1.083 235 K HN 0.350 nan 8.250 nan 0.000 0.443 236 V N 3.170 123.078 119.914 -0.011 0.000 2.407 236 V HA 0.153 4.272 4.120 -0.001 0.000 0.291 236 V C -1.249 174.835 176.094 -0.017 0.000 1.018 236 V CA -0.703 61.587 62.300 -0.016 0.000 0.842 236 V CB 1.420 33.234 31.823 -0.015 0.000 0.996 236 V HN 0.725 nan 8.190 nan 0.000 0.426 237 D N 5.060 125.446 120.400 -0.022 0.000 2.359 237 D HA 0.082 4.722 4.640 -0.001 0.000 0.250 237 D C 1.253 177.537 176.300 -0.027 0.000 1.264 237 D CA 0.445 54.431 54.000 -0.024 0.000 0.911 237 D CB 1.615 42.398 40.800 -0.028 0.000 1.056 237 D HN 0.537 nan 8.370 nan 0.000 0.499 238 V N 1.745 121.650 119.914 -0.015 0.000 2.720 238 V HA -0.154 3.966 4.120 -0.001 0.000 0.256 238 V C 1.674 177.759 176.094 -0.016 0.000 1.082 238 V CA 1.275 63.573 62.300 -0.005 0.000 1.101 238 V CB -0.734 31.101 31.823 0.019 0.000 0.693 238 V HN 0.399 nan 8.190 nan 0.000 0.479 239 E N 0.449 120.635 120.200 -0.023 0.000 2.268 239 E HA -0.090 4.260 4.350 -0.001 0.000 0.195 239 E C 2.042 178.608 176.600 -0.058 0.000 0.995 239 E CA 0.993 57.375 56.400 -0.031 0.000 0.836 239 E CB -0.091 29.592 29.700 -0.027 0.000 0.763 239 E HN 0.653 nan 8.360 nan 0.000 0.491 240 K N -0.386 119.973 120.400 -0.068 0.000 2.361 240 K HA 0.100 4.419 4.320 -0.001 0.000 0.194 240 K C 0.377 176.899 176.600 -0.130 0.000 1.032 240 K CA -0.124 56.111 56.287 -0.087 0.000 1.048 240 K CB 0.505 32.963 32.500 -0.071 0.000 0.842 240 K HN 0.062 nan 8.250 nan 0.000 0.526 241 C N 2.223 121.428 119.300 -0.157 0.000 2.435 241 C HA 0.308 4.767 4.460 -0.001 0.000 0.375 241 C C 0.829 175.480 174.990 -0.565 0.000 1.281 241 C CA -0.641 58.233 59.018 -0.241 0.000 1.963 241 C CB -0.480 27.172 27.740 -0.148 0.000 2.490 241 C HN 0.400 nan 8.230 nan 0.000 0.557 242 M N 5.323 124.560 119.600 -0.605 0.000 2.778 242 M HA 0.425 4.904 4.480 -0.001 0.000 0.359 242 M C -0.056 175.772 176.300 -0.786 0.000 1.216 242 M CA -0.514 54.189 55.300 -0.995 0.000 0.935 242 M CB -0.946 31.425 32.600 -0.382 0.000 1.330 242 M HN 0.659 nan 8.290 nan 0.000 0.516 243 Y N -2.461 117.844 120.300 0.009 0.000 4.409 243 Y HA -0.368 4.181 4.550 -0.001 0.000 0.228 243 Y C 1.773 177.697 175.900 0.041 0.000 1.108 243 Y CA 0.107 58.209 58.100 0.003 0.000 1.955 243 Y CB -3.049 35.434 38.460 0.039 0.000 1.615 243 Y HN 0.784 nan 8.280 nan 0.000 0.665 244 C N -1.136 118.206 119.300 0.069 0.000 2.410 244 C HA 0.320 4.779 4.460 -0.001 0.000 0.281 244 C C 2.631 177.680 174.990 0.098 0.000 1.318 244 C CA 0.628 59.697 59.018 0.084 0.000 1.776 244 C CB -0.746 27.021 27.740 0.044 0.000 1.942 244 C HN 1.851 nan 8.230 nan 0.000 0.508 245 G N 1.067 109.884 108.800 0.028 0.000 2.225 245 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.254 245 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.254 245 G C 0.740 175.666 174.900 0.043 0.000 0.988 245 G CA 0.744 45.832 45.100 -0.020 0.000 0.625 245 G HN 0.546 nan 8.290 nan 0.000 0.527 246 N N 0.562 119.286 118.700 0.039 0.000 2.205 246 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 246 N C 2.496 178.025 175.510 0.033 0.000 1.015 246 N CA 2.579 55.652 53.050 0.038 0.000 0.862 246 N CB -0.675 37.830 38.487 0.030 0.000 0.986 246 N HN 1.057 nan 8.380 nan 0.000 0.429 247 C N -1.374 117.944 119.300 0.030 0.000 2.448 247 C HA 0.081 4.541 4.460 -0.001 0.000 0.280 247 C C 2.430 177.454 174.990 0.057 0.000 1.398 247 C CA -0.145 58.890 59.018 0.028 0.000 1.774 247 C CB -1.873 25.877 27.740 0.016 0.000 1.888 247 C HN 0.427 nan 8.230 nan 0.000 0.519 248 Y N 2.616 122.883 120.300 -0.055 0.000 2.337 248 Y HA 0.044 4.594 4.550 -0.001 0.000 0.293 248 Y C 2.463 178.383 175.900 0.034 0.000 1.123 248 Y CA 1.804 59.882 58.100 -0.037 0.000 1.201 248 Y CB -0.688 37.691 38.460 -0.134 0.000 1.011 248 Y HN 0.298 nan 8.280 nan 0.000 0.545 249 T N 0.629 115.163 114.554 -0.033 0.000 2.803 249 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 249 T C 1.697 176.360 174.700 -0.061 0.000 1.052 249 T CA 1.634 63.705 62.100 -0.049 0.000 1.136 249 T CB -0.149 68.728 68.868 0.014 0.000 0.864 249 T HN 0.249 nan 8.240 nan 0.000 0.467 250 M N -0.229 119.340 119.600 -0.052 0.000 2.514 250 M HA 0.258 4.737 4.480 -0.001 0.000 0.258 250 M C 0.776 177.040 176.300 -0.059 0.000 1.119 250 M CA 0.175 55.451 55.300 -0.039 0.000 1.111 250 M CB -0.606 31.984 32.600 -0.016 0.000 1.390 250 M HN 0.287 nan 8.290 nan 0.000 0.475 251 c N 0.939 119.478 118.600 -0.102 0.000 2.817 251 c HA 0.393 4.963 4.570 -0.001 0.000 0.385 251 c C -1.873 172.153 174.090 -0.106 0.000 1.050 251 c CA -0.931 55.356 56.329 -0.070 0.000 1.245 251 c CB 1.256 43.759 42.510 -0.012 0.000 1.706 251 c HN 0.137 nan 8.230 nan 0.000 0.488 252 P HA 0.068 nan 4.420 nan 0.000 0.226 252 P C 1.219 178.625 177.300 0.178 0.000 1.146 252 P CA 1.466 64.562 63.100 -0.008 0.000 0.773 252 P CB 0.130 31.838 31.700 0.014 0.000 0.772 253 G N -1.770 107.100 108.800 0.117 0.000 3.233 253 G HA2 0.059 4.019 3.960 -0.001 0.000 0.227 253 G HA3 0.059 4.019 3.960 -0.001 0.000 0.227 253 G C 0.692 175.669 174.900 0.127 0.000 1.175 253 G CA 0.063 45.232 45.100 0.115 0.000 0.781 253 G HN 0.102 nan 8.290 nan 0.000 0.542 254 M N 1.586 121.313 119.600 0.211 0.000 2.963 254 M HA 0.253 4.733 4.480 -0.001 0.000 0.350 254 M C -2.797 173.568 176.300 0.107 0.000 1.253 254 M CA -2.029 53.361 55.300 0.150 0.000 0.856 254 M CB 0.771 33.439 32.600 0.113 0.000 1.356 254 M HN -0.067 nan 8.290 nan 0.000 0.510 255 P HA 0.167 nan 4.420 nan 0.000 0.271 255 P C 0.313 177.317 177.300 -0.493 0.000 1.218 255 P CA -0.027 62.763 63.100 -0.517 0.000 0.780 255 P CB 0.924 32.494 31.700 -0.217 0.000 0.901 256 L N -1.520 119.174 121.223 -0.882 0.000 3.333 256 L HA 0.443 4.783 4.340 -0.001 0.000 0.299 256 L C -0.492 176.049 176.870 -0.550 0.000 1.256 256 L CA -0.581 53.899 54.840 -0.600 0.000 1.037 256 L CB -0.342 41.404 42.059 -0.521 0.000 1.423 256 L HN -0.118 nan 8.230 nan 0.000 0.605 257 F N 2.115 121.938 119.950 -0.211 0.000 2.519 257 F HA 0.282 4.809 4.527 -0.001 0.000 0.375 257 F C 0.634 176.435 175.800 0.002 0.000 1.084 257 F CA 0.029 58.016 58.000 -0.022 0.000 1.147 257 F CB 0.077 39.048 39.000 -0.048 0.000 1.088 257 F HN 0.107 nan 8.300 nan 0.000 0.555 258 D N 6.063 126.591 120.400 0.212 0.000 2.461 258 D HA 0.300 4.939 4.640 -0.001 0.000 0.240 258 D C -1.963 174.425 176.300 0.147 0.000 1.094 258 D CA -2.617 51.456 54.000 0.122 0.000 0.868 258 D CB 1.672 42.496 40.800 0.040 0.000 1.062 258 D HN 0.089 nan 8.370 nan 0.000 0.530 259 P HA -0.138 nan 4.420 nan 0.000 0.219 259 P C 0.643 178.020 177.300 0.128 0.000 1.144 259 P CA 1.039 64.198 63.100 0.098 0.000 0.806 259 P CB 0.436 32.145 31.700 0.015 0.000 0.771 260 E N -2.109 118.155 120.200 0.106 0.000 2.415 260 E HA 0.093 4.443 4.350 -0.001 0.000 0.197 260 E C 1.143 177.828 176.600 0.140 0.000 1.007 260 E CA 0.411 56.879 56.400 0.113 0.000 0.890 260 E CB -0.254 29.475 29.700 0.048 0.000 0.891 260 E HN 0.393 nan 8.360 nan 0.000 0.496 261 N N 0.778 119.534 118.700 0.093 0.000 2.257 261 N HA -0.000 4.739 4.740 -0.001 0.000 0.200 261 N C -0.265 175.334 175.510 0.148 0.000 1.163 261 N CA 0.003 53.024 53.050 -0.047 0.000 0.891 261 N CB 0.747 39.100 38.487 -0.223 0.000 1.067 261 N HN 0.024 nan 8.380 nan 0.000 0.497 262 D N 0.794 121.359 120.400 0.275 0.000 2.443 262 D HA 0.381 5.020 4.640 -0.001 0.000 0.239 262 D C 0.887 177.514 176.300 0.545 0.000 1.136 262 D CA 0.878 55.083 54.000 0.341 0.000 0.879 262 D CB 1.133 42.102 40.800 0.282 0.000 1.195 262 D HN 0.251 nan 8.370 nan 0.000 0.443 263 G N -0.736 108.335 108.800 0.452 0.000 2.494 263 G HA2 0.622 4.582 3.960 -0.001 0.000 0.308 263 G HA3 0.622 4.582 3.960 -0.001 0.000 0.308 263 G C -1.853 173.028 174.900 -0.033 0.000 1.263 263 G CA -0.141 45.020 45.100 0.101 0.000 0.840 263 G HN 0.583 nan 8.290 nan 0.000 0.479 264 A N -0.966 121.710 122.820 -0.240 0.000 2.350 264 A HA 0.940 5.259 4.320 -0.001 0.000 0.324 264 A C 0.242 177.739 177.584 -0.144 0.000 1.118 264 A CA 0.329 52.278 52.037 -0.147 0.000 0.783 264 A CB 1.254 20.159 19.000 -0.158 0.000 1.236 264 A HN 2.206 nan 8.150 nan 0.000 0.457 265 A N 1.757 124.547 122.820 -0.051 0.000 2.302 265 A HA 0.716 5.036 4.320 -0.001 0.000 0.285 265 A C -0.297 177.251 177.584 -0.060 0.000 1.105 265 A CA -0.359 51.653 52.037 -0.041 0.000 0.816 265 A CB 0.107 19.109 19.000 0.004 0.000 1.067 265 A HN 0.750 nan 8.150 nan 0.000 0.489 266 I N 1.922 122.458 120.570 -0.056 0.000 2.378 266 I HA 0.377 4.547 4.170 -0.001 0.000 0.291 266 I C -0.201 175.914 176.117 -0.003 0.000 0.992 266 I CA 0.058 61.339 61.300 -0.032 0.000 1.154 266 I CB 1.479 39.466 38.000 -0.022 0.000 1.315 266 I HN 0.600 nan 8.210 nan 0.000 0.448 267 M N 6.753 126.350 119.600 -0.005 0.000 2.602 267 M HA 0.743 5.222 4.480 -0.001 0.000 0.312 267 M C -0.619 175.680 176.300 -0.001 0.000 1.181 267 M CA -0.995 54.304 55.300 -0.003 0.000 0.910 267 M CB 2.719 35.310 32.600 -0.015 0.000 1.723 267 M HN 0.455 nan 8.290 nan 0.000 0.459 268 V N -2.083 117.833 119.914 0.003 0.000 3.160 268 V HA 1.002 5.121 4.120 -0.001 0.000 0.310 268 V C 0.283 176.368 176.094 -0.016 0.000 1.181 268 V CA -0.000 62.293 62.300 -0.011 0.000 1.047 268 V CB 1.335 33.174 31.823 0.027 0.000 1.068 268 V HN 1.131 nan 8.190 nan 0.000 0.441 269 G N -0.088 108.668 108.800 -0.073 0.000 2.147 269 G HA2 0.006 3.966 3.960 -0.001 0.000 0.244 269 G HA3 0.006 3.966 3.960 -0.001 0.000 0.244 269 G C 0.561 175.429 174.900 -0.053 0.000 1.005 269 G CA 0.271 45.330 45.100 -0.068 0.000 0.713 269 G HN 2.038 nan 8.290 nan 0.000 0.515 270 G N -0.595 108.161 108.800 -0.075 0.000 2.476 270 G HA2 0.618 4.578 3.960 -0.001 0.000 0.269 270 G HA3 0.618 4.578 3.960 -0.001 0.000 0.269 270 G C -0.238 174.599 174.900 -0.105 0.000 1.195 270 G CA 0.257 45.311 45.100 -0.077 0.000 0.843 270 G HN 0.759 nan 8.290 nan 0.000 0.545 271 K N 1.396 121.741 120.400 -0.092 0.000 2.557 271 K HA 0.344 4.663 4.320 -0.001 0.000 0.257 271 K C -0.198 176.354 176.600 -0.080 0.000 0.933 271 K CA -0.791 55.439 56.287 -0.096 0.000 0.820 271 K CB 1.572 34.022 32.500 -0.083 0.000 1.330 271 K HN 0.331 nan 8.250 nan 0.000 0.432 272 L N 1.317 122.491 121.223 -0.082 0.000 2.286 272 L HA 0.121 4.461 4.340 -0.001 0.000 0.203 272 L C 0.971 177.819 176.870 -0.038 0.000 1.068 272 L CA 0.092 54.895 54.840 -0.061 0.000 0.811 272 L CB 0.169 42.189 42.059 -0.065 0.000 0.989 272 L HN 0.734 nan 8.230 nan 0.000 0.467 273 S N -0.390 115.288 115.700 -0.036 0.000 2.589 273 S HA 0.051 4.520 4.470 -0.001 0.000 0.265 273 S C 0.871 175.458 174.600 -0.022 0.000 1.342 273 S CA -0.509 57.681 58.200 -0.017 0.000 1.005 273 S CB 0.832 64.029 63.200 -0.005 0.000 0.909 273 S HN 0.133 nan 8.310 nan 0.000 0.555 274 E N 0.600 120.788 120.200 -0.020 0.000 2.318 274 E HA 0.145 4.494 4.350 -0.001 0.000 0.193 274 E C 0.991 177.575 176.600 -0.028 0.000 0.998 274 E CA 0.567 56.949 56.400 -0.031 0.000 0.859 274 E CB -0.662 29.009 29.700 -0.049 0.000 0.812 274 E HN 0.841 nan 8.360 nan 0.000 0.492 275 A N 2.041 124.852 122.820 -0.015 0.000 2.572 275 A HA -0.113 4.206 4.320 -0.001 0.000 0.256 275 A C 0.606 178.182 177.584 -0.013 0.000 1.041 275 A CA 0.968 52.999 52.037 -0.010 0.000 0.790 275 A CB -0.580 18.427 19.000 0.012 0.000 0.947 275 A HN 0.408 nan 8.150 nan 0.000 0.518 276 R N -0.363 120.126 120.500 -0.018 0.000 3.872 276 R HA -0.236 4.104 4.340 -0.001 0.000 0.377 276 R C 0.705 176.998 176.300 -0.012 0.000 0.628 276 R CA 2.114 58.207 56.100 -0.012 0.000 1.612 276 R CB -0.981 29.320 30.300 0.003 0.000 2.008 276 R HN 0.929 nan 8.270 nan 0.000 0.414 277 R N 0.737 121.228 120.500 -0.016 0.000 2.604 277 R HA 0.403 4.743 4.340 -0.001 0.000 0.270 277 R C -0.728 175.558 176.300 -0.024 0.000 1.052 277 R CA -0.700 55.389 56.100 -0.018 0.000 0.902 277 R CB 1.293 31.585 30.300 -0.013 0.000 1.233 277 R HN -0.008 nan 8.270 nan 0.000 0.455 278 M N 4.059 123.645 119.600 -0.024 0.000 2.252 278 M HA 0.123 4.603 4.480 -0.001 0.000 0.329 278 M C -1.805 174.480 176.300 -0.024 0.000 1.101 278 M CA -0.962 54.324 55.300 -0.024 0.000 1.117 278 M CB 0.296 32.883 32.600 -0.022 0.000 1.563 278 M HN 0.413 nan 8.290 nan 0.000 0.445 279 P HA 0.015 nan 4.420 nan 0.000 0.266 279 P C -1.074 176.217 177.300 -0.016 0.000 1.193 279 P CA 0.399 63.486 63.100 -0.022 0.000 0.770 279 P CB 0.440 32.134 31.700 -0.010 0.000 0.836 280 E N 1.474 121.661 120.200 -0.022 0.000 2.308 280 E HA 0.427 4.777 4.350 -0.001 0.000 0.275 280 E C -1.266 175.329 176.600 -0.008 0.000 0.890 280 E CA -0.656 55.739 56.400 -0.009 0.000 0.754 280 E CB 0.886 30.579 29.700 -0.011 0.000 1.207 280 E HN 0.210 nan 8.360 nan 0.000 0.426 281 L N 2.597 123.833 121.223 0.022 0.000 2.397 281 L HA 0.336 4.676 4.340 -0.001 0.000 0.271 281 L C 0.266 177.146 176.870 0.016 0.000 1.148 281 L CA -0.298 54.559 54.840 0.029 0.000 0.825 281 L CB 1.130 43.237 42.059 0.081 0.000 1.117 281 L HN 0.557 nan 8.230 nan 0.000 0.456 282 S N 1.741 117.442 115.700 0.002 0.000 2.566 282 S HA 0.139 4.609 4.470 -0.001 0.000 0.280 282 S C -0.219 174.378 174.600 -0.005 0.000 1.343 282 S CA -0.175 58.023 58.200 -0.005 0.000 1.036 282 S CB 0.521 63.714 63.200 -0.012 0.000 0.866 282 S HN 0.359 nan 8.310 nan 0.000 0.526 283 K N 1.031 121.420 120.400 -0.018 0.000 2.378 283 K HA 0.481 4.801 4.320 -0.001 0.000 0.252 283 K C -1.201 175.362 176.600 -0.062 0.000 0.931 283 K CA -0.631 55.616 56.287 -0.067 0.000 0.794 283 K CB 1.631 34.038 32.500 -0.154 0.000 1.181 283 K HN 0.302 nan 8.250 nan 0.000 0.425 284 V N 3.426 123.306 119.914 -0.056 0.000 2.521 284 V HA 0.015 4.135 4.120 -0.001 0.000 0.286 284 V C 0.953 177.061 176.094 0.024 0.000 1.034 284 V CA 0.070 62.358 62.300 -0.019 0.000 1.045 284 V CB 0.752 32.565 31.823 -0.017 0.000 0.974 284 V HN 0.767 nan 8.190 nan 0.000 0.480 285 V N 2.721 122.683 119.914 0.080 0.000 3.562 285 V HA 0.391 4.511 4.120 -0.001 0.000 0.270 285 V C 0.201 176.416 176.094 0.202 0.000 1.418 285 V CA 0.048 62.482 62.300 0.222 0.000 1.033 285 V CB 0.875 32.836 31.823 0.230 0.000 0.820 285 V HN 0.452 nan 8.190 nan 0.000 0.441 286 V N 2.046 121.997 119.914 0.062 0.000 2.409 286 V HA 0.438 4.558 4.120 -0.001 0.000 0.290 286 V C -1.703 174.354 176.094 -0.061 0.000 1.017 286 V CA -1.037 61.238 62.300 -0.041 0.000 0.841 286 V CB 1.710 33.428 31.823 -0.176 0.000 1.003 286 V HN 0.118 nan 8.190 nan 0.000 0.426 287 P HA -0.090 nan 4.420 nan 0.000 0.216 287 P C -0.317 177.033 177.300 0.083 0.000 1.150 287 P CA 1.296 64.374 63.100 -0.037 0.000 0.837 287 P CB 0.242 31.819 31.700 -0.206 0.000 0.786 288 W N -0.447 120.748 121.300 -0.174 0.000 3.827 288 W HA 0.414 5.073 4.660 -0.001 0.000 0.307 288 W C -1.967 174.473 176.519 -0.131 0.000 1.204 288 W CA -0.838 56.429 57.345 -0.130 0.000 1.250 288 W CB 1.097 30.485 29.460 -0.119 0.000 1.281 288 W HN -0.265 nan 8.180 nan 0.000 0.494 289 V N 3.797 123.123 119.914 -0.980 0.000 2.962 289 V HA 0.819 4.939 4.120 -0.001 0.000 0.313 289 V C -2.609 172.594 176.094 -1.485 0.000 1.099 289 V CA -2.676 59.007 62.300 -1.029 0.000 0.971 289 V CB 1.922 33.474 31.823 -0.451 0.000 1.028 289 V HN 0.416 nan 8.190 nan 0.000 0.430 290 P HA 0.269 nan 4.420 nan 0.000 0.276 290 P C -0.803 176.400 177.300 -0.161 0.000 1.252 290 P CA -0.397 62.313 63.100 -0.650 0.000 0.802 290 P CB 0.617 32.166 31.700 -0.252 0.000 1.035 291 N N 1.441 120.172 118.700 0.051 0.000 2.497 291 N HA 0.080 4.820 4.740 -0.001 0.000 0.268 291 N C -0.057 175.316 175.510 -0.229 0.000 1.171 291 N CA 0.428 53.562 53.050 0.140 0.000 0.948 291 N CB 0.265 38.978 38.487 0.378 0.000 1.069 291 N HN 0.431 nan 8.380 nan 0.000 0.460 292 E N 1.689 121.410 120.200 -0.798 0.000 3.909 292 E HA 0.229 4.579 4.350 -0.001 0.000 0.236 292 E C -2.497 173.442 176.600 -1.103 0.000 1.222 292 E CA -1.397 54.605 56.400 -0.663 0.000 1.205 292 E CB 1.095 30.588 29.700 -0.345 0.000 1.249 292 E HN 0.343 nan 8.360 nan 0.000 0.411 293 P HA -0.034 nan 4.420 nan 0.000 0.266 293 P C -1.855 175.159 177.300 -0.476 0.000 1.193 293 P CA -0.721 61.698 63.100 -1.134 0.000 0.770 293 P CB 0.370 31.795 31.700 -0.459 0.000 0.836 294 P HA 0.125 nan 4.420 nan 0.000 0.245 294 P C 0.831 178.211 177.300 0.132 0.000 1.203 294 P CA 0.947 63.994 63.100 -0.089 0.000 0.792 294 P CB 0.535 32.254 31.700 0.032 0.000 0.997 295 R N -2.413 118.120 120.500 0.055 0.000 2.419 295 R HA 0.113 4.453 4.340 -0.001 0.000 0.235 295 R C 0.061 176.572 176.300 0.351 0.000 0.899 295 R CA -0.126 56.112 56.100 0.229 0.000 1.048 295 R CB -0.095 30.261 30.300 0.094 0.000 1.182 295 R HN 0.179 nan 8.270 nan 0.000 0.544 296 W N 0.978 122.266 121.300 -0.020 0.000 6.199 296 W HA -0.113 4.547 4.660 -0.001 0.000 0.416 296 W C -1.837 174.665 176.519 -0.029 0.000 1.636 296 W CA -0.244 57.080 57.345 -0.035 0.000 1.040 296 W CB -1.205 28.217 29.460 -0.064 0.000 2.854 296 W HN 0.076 nan 8.180 nan 0.000 1.467 297 P HA -0.213 nan 4.420 nan 0.000 0.215 297 P C 1.726 179.071 177.300 0.075 0.000 1.157 297 P CA 3.062 66.204 63.100 0.070 0.000 0.874 297 P CB 0.022 31.737 31.700 0.024 0.000 0.790 298 T N -0.422 114.182 114.554 0.083 0.000 2.777 298 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 298 T C 1.750 176.574 174.700 0.207 0.000 1.040 298 T CA 0.760 62.936 62.100 0.127 0.000 1.141 298 T CB -0.884 68.053 68.868 0.114 0.000 0.868 298 T HN 0.058 nan 8.240 nan 0.000 0.444 299 L N 1.273 122.586 121.223 0.150 0.000 1.994 299 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 299 L C 2.429 179.369 176.870 0.116 0.000 1.071 299 L CA 1.383 56.293 54.840 0.117 0.000 0.745 299 L CB -0.462 41.640 42.059 0.072 0.000 0.892 299 L HN 0.060 nan 8.230 nan 0.000 0.431 300 V N 0.535 120.507 119.914 0.096 0.000 2.380 300 V HA -0.363 3.756 4.120 -0.001 0.000 0.251 300 V C 2.616 178.739 176.094 0.047 0.000 1.063 300 V CA 2.356 64.693 62.300 0.061 0.000 1.055 300 V CB -0.849 31.014 31.823 0.065 0.000 0.657 300 V HN 0.554 nan 8.190 nan 0.000 0.455 301 K N -0.689 119.731 120.400 0.033 0.000 2.026 301 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 301 K C 2.174 178.716 176.600 -0.096 0.000 1.048 301 K CA 2.032 58.283 56.287 -0.060 0.000 0.929 301 K CB -0.374 32.040 32.500 -0.142 0.000 0.713 301 K HN 0.491 nan 8.250 nan 0.000 0.439 302 Y N 0.446 120.748 120.300 0.004 0.000 2.263 302 Y HA -0.159 4.390 4.550 -0.001 0.000 0.292 302 Y C 2.287 178.190 175.900 0.004 0.000 1.130 302 Y CA 0.867 58.971 58.100 0.006 0.000 1.179 302 Y CB -0.089 38.372 38.460 0.001 0.000 0.998 302 Y HN -0.138 nan 8.280 nan 0.000 0.532 303 V N 0.470 120.469 119.914 0.142 0.000 2.233 303 V HA -0.385 3.735 4.120 -0.001 0.000 0.247 303 V C 2.359 178.473 176.094 0.033 0.000 1.050 303 V CA 2.383 64.721 62.300 0.063 0.000 1.010 303 V CB -0.614 31.220 31.823 0.019 0.000 0.637 303 V HN 0.309 nan 8.190 nan 0.000 0.444 304 K N -0.397 120.014 120.400 0.019 0.000 2.063 304 K HA -0.297 4.023 4.320 -0.001 0.000 0.208 304 K C 2.322 178.927 176.600 0.008 0.000 1.048 304 K CA 2.148 58.439 56.287 0.006 0.000 0.928 304 K CB -0.264 32.247 32.500 0.018 0.000 0.713 304 K HN 0.524 nan 8.250 nan 0.000 0.442 305 Q N 0.331 120.131 119.800 0.000 0.000 2.112 305 Q HA -0.197 4.143 4.340 -0.001 0.000 0.206 305 Q C 1.944 177.962 176.000 0.030 0.000 0.987 305 Q CA 2.067 57.866 55.803 -0.006 0.000 0.858 305 Q CB -0.070 28.639 28.738 -0.049 0.000 0.905 305 Q HN 0.440 nan 8.270 nan 0.000 0.420 306 I N -0.118 120.490 120.570 0.064 0.000 2.277 306 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 306 I C 2.280 178.472 176.117 0.126 0.000 1.094 306 I CA 0.373 61.734 61.300 0.102 0.000 1.393 306 I CB -0.173 37.913 38.000 0.142 0.000 1.078 306 I HN 0.287 nan 8.210 nan 0.000 0.417 307 L N 1.028 122.294 121.223 0.072 0.000 1.955 307 L HA -0.264 4.076 4.340 -0.001 0.000 0.213 307 L C 2.497 179.442 176.870 0.125 0.000 1.072 307 L CA 1.988 56.885 54.840 0.096 0.000 0.755 307 L CB -0.465 41.554 42.059 -0.067 0.000 0.888 307 L HN 0.172 nan 8.230 nan 0.000 0.432 308 E N -0.271 119.941 120.200 0.020 0.000 2.086 308 E HA -0.322 4.028 4.350 -0.001 0.000 0.200 308 E C 2.128 178.700 176.600 -0.047 0.000 1.012 308 E CA 1.371 57.770 56.400 -0.003 0.000 0.812 308 E CB -0.408 29.304 29.700 0.019 0.000 0.743 308 E HN 0.719 nan 8.360 nan 0.000 0.453 309 A N 1.001 123.814 122.820 -0.012 0.000 1.883 309 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 309 A C 1.914 179.374 177.584 -0.207 0.000 1.186 309 A CA 1.618 53.637 52.037 -0.031 0.000 0.624 309 A CB -1.154 17.873 19.000 0.046 0.000 0.822 309 A HN 0.593 nan 8.150 nan 0.000 0.444 310 W N 0.793 121.825 121.300 -0.447 0.000 2.358 310 W HA -0.091 4.569 4.660 -0.000 0.000 0.303 310 W C 2.239 178.296 176.519 -0.770 0.000 1.208 310 W CA 2.109 58.844 57.345 -1.017 0.000 1.274 310 W CB -0.292 28.858 29.460 -0.517 0.000 1.138 310 W HN 0.332 nan 8.180 nan 0.000 0.515 311 A N 0.883 123.220 122.820 -0.804 0.000 1.972 311 A HA -0.010 4.309 4.320 -0.001 0.000 0.219 311 A C 2.106 179.266 177.584 -0.707 0.000 1.169 311 A CA 2.267 53.693 52.037 -1.019 0.000 0.635 311 A CB -1.405 17.327 19.000 -0.446 0.000 0.810 311 A HN 0.499 nan 8.150 nan 0.000 0.446 312 A N -0.204 122.318 122.820 -0.497 0.000 1.968 312 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 312 A C 1.787 179.158 177.584 -0.354 0.000 1.169 312 A CA 1.414 53.257 52.037 -0.323 0.000 0.638 312 A CB -0.286 18.603 19.000 -0.186 0.000 0.812 312 A HN 0.586 nan 8.150 nan 0.000 0.446 313 N N -0.539 117.844 118.700 -0.528 0.000 2.250 313 N HA 0.201 4.940 4.740 -0.001 0.000 0.190 313 N C 0.446 175.659 175.510 -0.496 0.000 1.116 313 N CA 0.619 53.445 53.050 -0.372 0.000 0.881 313 N CB 0.250 38.689 38.487 -0.080 0.000 1.006 313 N HN 0.372 nan 8.380 nan 0.000 0.491 314 A N 1.571 123.863 122.820 -0.881 0.000 2.401 314 A HA 0.254 4.574 4.320 -0.001 0.000 0.259 314 A C 0.458 177.808 177.584 -0.390 0.000 1.103 314 A CA -0.344 51.252 52.037 -0.735 0.000 0.789 314 A CB 0.329 18.634 19.000 -1.159 0.000 1.035 314 A HN 0.101 nan 8.150 nan 0.000 0.491 315 N N 1.343 119.936 118.700 -0.178 0.000 2.399 315 N HA 0.076 4.816 4.740 -0.001 0.000 0.250 315 N C 0.127 175.552 175.510 -0.140 0.000 1.272 315 N CA -0.143 52.835 53.050 -0.119 0.000 0.928 315 N CB 0.504 38.973 38.487 -0.030 0.000 1.158 315 N HN 0.721 nan 8.380 nan 0.000 0.463 316 K N 0.770 121.083 120.400 -0.145 0.000 2.530 316 K HA -0.169 4.150 4.320 -0.001 0.000 0.280 316 K C -0.065 176.397 176.600 -0.231 0.000 1.004 316 K CA 0.506 56.643 56.287 -0.250 0.000 1.071 316 K CB 0.019 32.356 32.500 -0.271 0.000 0.876 316 K HN 0.603 nan 8.250 nan 0.000 0.487 317 H N -0.026 119.067 119.070 0.038 0.000 4.158 317 H HA -0.205 4.350 4.556 -0.001 0.000 0.150 317 H C -0.391 174.923 175.328 -0.023 0.000 0.823 317 H CA 1.390 57.441 56.048 0.005 0.000 1.252 317 H CB -0.904 28.906 29.762 0.080 0.000 0.889 317 H HN 0.769 nan 8.280 nan 0.000 0.437 318 E N 2.412 122.654 120.200 0.070 0.000 2.081 318 E HA 0.170 4.520 4.350 -0.001 0.000 0.270 318 E C 0.360 177.117 176.600 0.262 0.000 1.180 318 E CA -0.046 56.430 56.400 0.126 0.000 0.926 318 E CB 0.415 30.175 29.700 0.099 0.000 1.035 318 E HN 0.231 nan 8.360 nan 0.000 0.418 319 R N 2.848 123.464 120.500 0.194 0.000 2.543 319 R HA 0.156 4.495 4.340 -0.001 0.000 0.268 319 R C 1.525 177.905 176.300 0.134 0.000 1.067 319 R CA -0.470 55.708 56.100 0.130 0.000 1.142 319 R CB 0.678 30.933 30.300 -0.075 0.000 1.110 319 R HN 0.602 nan 8.270 nan 0.000 0.549 320 L N 1.424 122.459 121.223 -0.314 0.000 2.021 320 L HA -0.268 4.072 4.340 -0.001 0.000 0.215 320 L C 2.090 178.956 176.870 -0.007 0.000 1.074 320 L CA 1.656 56.329 54.840 -0.278 0.000 0.760 320 L CB -0.234 41.459 42.059 -0.611 0.000 0.889 320 L HN 0.667 nan 8.230 nan 0.000 0.433 321 I N -0.126 120.383 120.570 -0.101 0.000 2.493 321 I HA -0.267 3.903 4.170 -0.001 0.000 0.254 321 I C 2.204 178.276 176.117 -0.074 0.000 1.160 321 I CA 1.528 62.758 61.300 -0.117 0.000 1.445 321 I CB -0.232 37.716 38.000 -0.086 0.000 1.086 321 I HN 0.349 nan 8.210 nan 0.000 0.433 322 E N -0.877 119.335 120.200 0.020 0.000 2.072 322 E HA -0.247 4.103 4.350 -0.001 0.000 0.190 322 E C 1.811 178.489 176.600 0.131 0.000 0.982 322 E CA 1.238 57.672 56.400 0.057 0.000 0.803 322 E CB -0.503 29.247 29.700 0.083 0.000 0.755 322 E HN 0.604 nan 8.360 nan 0.000 0.453 323 W N 1.915 123.231 121.300 0.027 0.000 2.301 323 W HA -0.283 4.377 4.660 -0.001 0.000 0.325 323 W C 2.079 178.555 176.519 -0.071 0.000 1.250 323 W CA 1.485 58.861 57.345 0.051 0.000 1.261 323 W CB -0.762 28.850 29.460 0.252 0.000 1.157 323 W HN -0.166 nan 8.180 nan 0.000 0.473 324 V N 1.044 120.805 119.914 -0.255 0.000 2.407 324 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 324 V C 2.130 177.920 176.094 -0.506 0.000 1.055 324 V CA 2.339 64.231 62.300 -0.679 0.000 1.049 324 V CB -1.045 30.086 31.823 -1.152 0.000 0.662 324 V HN 0.049 nan 8.190 nan 0.000 0.455 325 D N -0.213 120.012 120.400 -0.290 0.000 2.158 325 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 325 D C 2.256 178.470 176.300 -0.142 0.000 0.995 325 D CA 1.557 55.449 54.000 -0.179 0.000 0.846 325 D CB -0.166 40.582 40.800 -0.086 0.000 0.941 325 D HN 0.436 nan 8.370 nan 0.000 0.456 326 R N 0.584 121.013 120.500 -0.119 0.000 2.055 326 R HA -0.010 4.329 4.340 -0.001 0.000 0.226 326 R C 2.523 178.749 176.300 -0.124 0.000 1.135 326 R CA 1.020 57.077 56.100 -0.072 0.000 0.959 326 R CB -0.176 30.134 30.300 0.016 0.000 0.854 326 R HN 0.302 nan 8.270 nan 0.000 0.431 327 I N -2.018 118.412 120.570 -0.234 0.000 2.852 327 I HA 0.339 4.509 4.170 -0.001 0.000 0.264 327 I C 0.689 176.667 176.117 -0.233 0.000 1.179 327 I CA 0.571 61.722 61.300 -0.247 0.000 1.480 327 I CB 0.028 37.795 38.000 -0.388 0.000 1.111 327 I HN 0.351 nan 8.210 nan 0.000 0.441 328 G N 0.439 109.050 108.800 -0.314 0.000 2.699 328 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.686 328 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.686 328 G C -0.489 174.254 174.900 -0.262 0.000 1.301 328 G CA -0.140 44.810 45.100 -0.251 0.000 0.816 328 G HN 0.437 nan 8.290 nan 0.000 0.595 329 W N 0.132 121.427 121.300 -0.009 0.000 2.418 329 W HA 0.156 4.816 4.660 -0.001 0.000 0.292 329 W C 2.544 179.200 176.519 0.228 0.000 1.213 329 W CA 1.246 58.662 57.345 0.120 0.000 1.283 329 W CB -0.090 29.453 29.460 0.138 0.000 1.119 329 W HN 0.823 nan 8.180 nan 0.000 0.542 330 E N 0.469 120.835 120.200 0.275 0.000 2.065 330 E HA -0.241 4.109 4.350 -0.001 0.000 0.201 330 E C 2.074 178.785 176.600 0.185 0.000 1.016 330 E CA 1.524 58.032 56.400 0.181 0.000 0.818 330 E CB -0.399 29.342 29.700 0.069 0.000 0.749 330 E HN 0.055 nan 8.360 nan 0.000 0.453 331 R N -0.249 120.301 120.500 0.084 0.000 2.148 331 R HA -0.024 4.315 4.340 -0.001 0.000 0.223 331 R C 2.230 178.513 176.300 -0.029 0.000 1.088 331 R CA 0.724 56.828 56.100 0.008 0.000 0.985 331 R CB -0.735 29.522 30.300 -0.071 0.000 0.880 331 R HN 0.280 nan 8.270 nan 0.000 0.451 332 F N 0.673 120.512 119.950 -0.186 0.000 2.134 332 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 332 F C 1.795 177.537 175.800 -0.098 0.000 1.097 332 F CA 1.350 59.166 58.000 -0.306 0.000 1.264 332 F CB -0.305 38.478 39.000 -0.361 0.000 1.001 332 F HN -0.156 nan 8.300 nan 0.000 0.479 333 F N 0.983 121.045 119.950 0.187 0.000 2.146 333 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 333 F C 2.354 178.169 175.800 0.025 0.000 1.096 333 F CA 1.707 59.789 58.000 0.136 0.000 1.275 333 F CB -0.682 38.481 39.000 0.271 0.000 1.008 333 F HN -0.004 nan 8.300 nan 0.000 0.480 334 E N 0.327 120.638 120.200 0.184 0.000 2.051 334 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 334 E C 2.167 178.791 176.600 0.040 0.000 0.991 334 E CA 1.474 57.937 56.400 0.106 0.000 0.799 334 E CB -0.420 29.331 29.700 0.085 0.000 0.748 334 E HN 0.382 nan 8.360 nan 0.000 0.449 335 L N 0.630 121.846 121.223 -0.012 0.000 2.217 335 L HA -0.075 4.264 4.340 -0.001 0.000 0.211 335 L C 2.445 179.305 176.870 -0.017 0.000 1.107 335 L CA 1.285 56.136 54.840 0.019 0.000 0.783 335 L CB -0.280 41.847 42.059 0.114 0.000 0.919 335 L HN 0.260 nan 8.230 nan 0.000 0.442 336 T N -4.075 110.381 114.554 -0.164 0.000 3.107 336 T HA 0.221 4.571 4.350 -0.001 0.000 0.249 336 T C 1.460 176.128 174.700 -0.053 0.000 1.096 336 T CA 0.334 62.325 62.100 -0.182 0.000 1.012 336 T CB 0.333 68.874 68.868 -0.544 0.000 0.977 336 T HN 0.382 nan 8.240 nan 0.000 0.527 337 G N 1.486 110.288 108.800 0.004 0.000 2.179 337 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.257 337 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.257 337 G C -0.119 174.874 174.900 0.156 0.000 1.010 337 G CA 0.440 45.586 45.100 0.076 0.000 0.736 337 G HN 0.658 nan 8.290 nan 0.000 0.513 338 L N -0.730 120.620 121.223 0.211 0.000 2.334 338 L HA 0.680 5.019 4.340 -0.001 0.000 0.270 338 L C 0.576 177.739 176.870 0.487 0.000 1.018 338 L CA -1.038 54.008 54.840 0.343 0.000 0.811 338 L CB 1.565 43.826 42.059 0.337 0.000 1.271 338 L HN 0.213 nan 8.230 nan 0.000 0.443 339 E N 1.023 121.445 120.200 0.371 0.000 2.249 339 E HA 0.243 4.593 4.350 -0.001 0.000 0.280 339 E C -1.545 175.152 176.600 0.161 0.000 1.016 339 E CA -0.685 55.862 56.400 0.245 0.000 0.830 339 E CB 1.277 31.066 29.700 0.148 0.000 1.081 339 E HN 0.364 nan 8.360 nan 0.000 0.395 340 F N 3.550 123.370 119.950 -0.216 0.000 2.396 340 F HA 0.280 4.806 4.527 -0.001 0.000 0.343 340 F C -0.007 175.710 175.800 -0.137 0.000 1.104 340 F CA 0.043 57.788 58.000 -0.424 0.000 1.161 340 F CB 1.024 39.631 39.000 -0.654 0.000 1.146 340 F HN 0.411 nan 8.300 nan 0.000 0.522 341 T N 1.491 115.670 114.554 -0.624 0.000 2.901 341 T HA 0.277 4.626 4.350 -0.001 0.000 0.293 341 T C 0.382 174.819 174.700 -0.438 0.000 1.084 341 T CA -0.463 61.471 62.100 -0.278 0.000 1.008 341 T CB 1.609 70.502 68.868 0.042 0.000 1.170 341 T HN 0.566 nan 8.240 nan 0.000 0.509 342 Q N 0.407 120.086 119.800 -0.201 0.000 2.234 342 Q HA -0.190 4.150 4.340 -0.001 0.000 0.206 342 Q C 1.347 177.199 176.000 -0.247 0.000 0.980 342 Q CA 2.217 57.892 55.803 -0.214 0.000 0.869 342 Q CB -1.253 27.384 28.738 -0.169 0.000 0.912 342 Q HN 0.906 nan 8.270 nan 0.000 0.436 343 H N 0.486 119.431 119.070 -0.209 0.000 2.390 343 H HA -0.077 4.478 4.556 -0.001 0.000 0.298 343 H C 1.369 176.587 175.328 -0.184 0.000 1.106 343 H CA 1.721 57.679 56.048 -0.150 0.000 1.297 343 H CB -0.129 29.563 29.762 -0.116 0.000 1.375 343 H HN 0.231 nan 8.280 nan 0.000 0.509 344 L N 0.398 121.490 121.223 -0.218 0.000 2.554 344 L HA 0.106 4.445 4.340 -0.001 0.000 0.226 344 L C 0.190 176.966 176.870 -0.157 0.000 1.137 344 L CA -0.041 54.642 54.840 -0.261 0.000 0.863 344 L CB -0.010 41.749 42.059 -0.500 0.000 0.985 344 L HN 0.173 nan 8.230 nan 0.000 0.451 345 I N 0.628 121.127 120.570 -0.119 0.000 2.396 345 I HA 0.021 4.191 4.170 -0.001 0.000 0.289 345 I C 0.272 176.385 176.117 -0.006 0.000 1.056 345 I CA -0.293 61.012 61.300 0.008 0.000 1.365 345 I CB 0.599 38.620 38.000 0.035 0.000 1.407 345 I HN -0.056 nan 8.210 nan 0.000 0.509 346 D N 6.171 126.577 120.400 0.010 0.000 2.425 346 D HA -0.002 4.638 4.640 -0.001 0.000 0.247 346 D C 0.096 176.413 176.300 0.029 0.000 1.147 346 D CA 0.145 54.156 54.000 0.018 0.000 0.879 346 D CB 0.812 41.626 40.800 0.023 0.000 1.179 346 D HN 0.597 nan 8.370 nan 0.000 0.456 347 D N 2.113 122.541 120.400 0.046 0.000 2.594 347 D HA -0.058 4.581 4.640 -0.001 0.000 0.256 347 D C -0.297 176.049 176.300 0.076 0.000 1.393 347 D CA -0.524 53.499 54.000 0.038 0.000 0.797 347 D CB -1.201 39.603 40.800 0.007 0.000 1.110 347 D HN 0.233 nan 8.370 nan 0.000 0.495 348 Y N 2.135 122.410 120.300 -0.042 0.000 2.680 348 Y HA 0.220 4.770 4.550 -0.001 0.000 0.356 348 Y C 1.573 177.443 175.900 -0.050 0.000 1.122 348 Y CA -0.432 57.638 58.100 -0.049 0.000 1.509 348 Y CB 0.714 39.146 38.460 -0.047 0.000 1.245 348 Y HN -0.181 nan 8.280 nan 0.000 0.513 349 R N 3.973 124.300 120.500 -0.289 0.000 2.148 349 R HA -0.086 4.254 4.340 -0.001 0.000 0.223 349 R C 1.767 177.921 176.300 -0.245 0.000 1.088 349 R CA 1.528 57.504 56.100 -0.207 0.000 0.985 349 R CB -0.550 29.641 30.300 -0.182 0.000 0.880 349 R HN 0.885 nan 8.270 nan 0.000 0.451 350 I N 0.151 120.467 120.570 -0.424 0.000 2.439 350 I HA -0.086 4.083 4.170 -0.001 0.000 0.251 350 I C -0.268 175.723 176.117 -0.209 0.000 1.139 350 I CA 0.706 61.814 61.300 -0.320 0.000 1.438 350 I CB -0.021 37.745 38.000 -0.391 0.000 1.085 350 I HN 0.049 nan 8.210 nan 0.000 0.427 351 T N 4.975 119.437 114.554 -0.154 0.000 2.867 351 T HA 0.135 4.484 4.350 -0.001 0.000 0.297 351 T C -2.121 172.473 174.700 -0.177 0.000 0.989 351 T CA -0.790 61.247 62.100 -0.105 0.000 1.159 351 T CB 0.278 69.158 68.868 0.020 0.000 0.928 351 T HN 0.273 nan 8.240 nan 0.000 0.538 352 P HA 0.126 nan 4.420 nan 0.000 0.280 352 P C 0.298 177.348 177.300 -0.416 0.000 1.244 352 P CA -0.628 62.152 63.100 -0.533 0.000 0.784 352 P CB 0.822 31.745 31.700 -1.294 0.000 0.913 353 Y N 3.935 124.041 120.300 -0.323 0.000 2.151 353 Y HA -0.309 4.240 4.550 -0.001 0.000 0.284 353 Y C 2.103 177.904 175.900 -0.164 0.000 1.166 353 Y CA 2.021 60.018 58.100 -0.172 0.000 1.163 353 Y CB -0.782 37.629 38.460 -0.081 0.000 0.974 353 Y HN 0.318 nan 8.280 nan 0.000 0.511 354 F N -1.510 118.465 119.950 0.041 0.000 2.287 354 F HA -0.252 4.274 4.527 -0.001 0.000 0.301 354 F C 1.994 177.455 175.800 -0.565 0.000 1.069 354 F CA 1.096 59.002 58.000 -0.157 0.000 1.372 354 F CB -2.057 36.890 39.000 -0.087 0.000 1.056 354 F HN 0.178 nan 8.300 nan 0.000 0.523 355 Y N 2.683 122.633 120.300 -0.585 0.000 2.207 355 Y HA -0.224 4.326 4.550 -0.001 0.000 0.287 355 Y C 2.720 178.426 175.900 -0.324 0.000 1.156 355 Y CA 1.580 59.347 58.100 -0.555 0.000 1.182 355 Y CB -1.024 37.217 38.460 -0.365 0.000 0.979 355 Y HN 0.287 nan 8.280 nan 0.000 0.521 356 S N -0.694 114.715 115.700 -0.485 0.000 2.469 356 S HA -0.166 4.304 4.470 -0.001 0.000 0.238 356 S C 1.381 175.789 174.600 -0.320 0.000 0.998 356 S CA 1.382 59.285 58.200 -0.495 0.000 0.957 356 S CB -0.464 62.372 63.200 -0.606 0.000 0.764 356 S HN 0.699 nan 8.310 nan 0.000 0.514 357 E N -0.205 119.883 120.200 -0.186 0.000 2.474 357 E HA 0.266 4.616 4.350 -0.001 0.000 0.195 357 E C -0.732 176.017 176.600 0.248 0.000 1.039 357 E CA -0.347 56.078 56.400 0.042 0.000 0.881 357 E CB 0.226 30.020 29.700 0.156 0.000 0.970 357 E HN 0.415 nan 8.360 nan 0.000 0.486 358 F N 1.056 120.951 119.950 -0.091 0.000 2.399 358 F HA 0.332 4.858 4.527 -0.001 0.000 0.328 358 F C 0.833 176.579 175.800 -0.090 0.000 1.084 358 F CA -1.566 56.410 58.000 -0.040 0.000 1.053 358 F CB 0.735 39.772 39.000 0.062 0.000 1.209 358 F HN -0.244 nan 8.300 nan 0.000 0.502 359 R N 1.839 122.409 120.500 0.115 0.000 2.308 359 R HA 0.500 4.840 4.340 -0.001 0.000 0.325 359 R C -0.539 175.810 176.300 0.082 0.000 1.161 359 R CA -0.196 55.941 56.100 0.061 0.000 1.022 359 R CB -0.023 30.306 30.300 0.049 0.000 1.091 359 R HN 0.661 nan 8.270 nan 0.000 0.497 360 A N 3.456 126.303 122.820 0.046 0.000 3.168 360 A HA 0.253 4.573 4.320 -0.001 0.000 0.260 360 A C -0.382 177.241 177.584 0.064 0.000 1.598 360 A CA -0.083 52.004 52.037 0.084 0.000 1.285 360 A CB 0.147 19.186 19.000 0.066 0.000 1.149 360 A HN 0.574 nan 8.150 nan 0.000 0.630 361 S N -0.990 114.752 115.700 0.070 0.000 2.586 361 S HA 0.358 4.827 4.470 -0.001 0.000 0.277 361 S C 0.676 175.311 174.600 0.059 0.000 1.131 361 S CA 0.295 58.520 58.200 0.042 0.000 0.848 361 S CB 0.572 63.784 63.200 0.019 0.000 1.091 361 S HN 0.927 nan 8.310 nan 0.000 0.453 362 T N 0.506 115.056 114.554 -0.007 0.000 3.129 362 T HA 0.236 4.585 4.350 -0.001 0.000 0.251 362 T C 0.378 174.861 174.700 -0.361 0.000 1.117 362 T CA 0.198 62.243 62.100 -0.093 0.000 1.034 362 T CB -0.320 68.483 68.868 -0.110 0.000 0.968 362 T HN 0.589 nan 8.240 nan 0.000 0.526 363 Q N 1.852 121.521 119.800 -0.218 0.000 2.324 363 Q HA 0.501 4.840 4.340 -0.001 0.000 0.257 363 Q C -0.899 174.979 176.000 -0.203 0.000 1.080 363 Q CA -0.308 55.329 55.803 -0.275 0.000 0.907 363 Q CB -0.071 28.590 28.738 -0.129 0.000 1.274 363 Q HN 0.751 nan 8.270 nan 0.000 0.434 364 F N -1.140 118.669 119.950 -0.235 0.000 2.711 364 F HA 0.581 5.107 4.527 -0.001 0.000 0.313 364 F C -0.959 174.621 175.800 -0.367 0.000 1.141 364 F CA -1.610 56.233 58.000 -0.261 0.000 0.941 364 F CB 1.219 40.057 39.000 -0.270 0.000 1.349 364 F HN -0.054 nan 8.300 nan 0.000 0.464 365 K N 0.922 121.334 120.400 0.021 0.000 2.118 365 K HA 0.286 4.605 4.320 -0.001 0.000 0.267 365 K C -1.092 175.515 176.600 0.011 0.000 0.991 365 K CA -0.515 55.744 56.287 -0.045 0.000 0.916 365 K CB 1.302 33.818 32.500 0.026 0.000 1.041 365 K HN 0.648 nan 8.250 nan 0.000 0.455 366 W N 0.000 121.406 121.300 0.177 0.000 2.388 366 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 366 W CA 0.000 57.440 57.345 0.158 0.000 1.226 366 W CB 0.000 29.526 29.460 0.111 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535