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 1wze_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKAPVRVAVT GAAGQIGYSL LFRIAAGEML GKDQPVILQL LGSERSFQAL DATA SEQUENCE EGVVMELEDC AFPLLAGLEA TDDPKVAFKD ADYALLVGAA PRKAGMERRD DATA SEQUENCE LLQVNGKIFT EQGRALAEVA KKDVKVLVVG NPANTNALIA YKNAPGLNPR DATA SEQUENCE NFTAMTRLDH NRAKAQLAKK TGTGVDRIRR MTVWGNHSST MFPDLFHAEV DATA SEQUENCE DXXXXGRPAL ELVXDMEWYE KVFIPTVAQR GAAIIQARGA SSAASAANAA DATA SEQUENCE IEHIRDWALG TPEGDWVSMA VPSQGEXYGI PEGIVYSFPV TAKDGAYRVV DATA SEQUENCE EGLEINEFAR KRMEITAQEL LDEMEQVKAL GLI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.000 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 K N 0.967 121.367 120.400 -0.000 0.000 2.219 1 K HA 0.661 4.982 4.320 0.001 0.000 0.258 1 K C 0.414 177.015 176.600 0.001 0.000 1.008 1 K CA -0.346 55.941 56.287 0.000 0.000 0.928 1 K CB 0.664 33.165 32.500 0.001 0.000 0.983 1 K HN 0.750 nan 8.250 nan 0.000 0.484 2 A N 3.210 126.031 122.820 0.002 0.000 2.498 2 A HA 0.175 4.496 4.320 0.001 0.000 0.239 2 A C -2.150 175.437 177.584 0.005 0.000 1.068 2 A CA -1.054 50.984 52.037 0.002 0.000 0.766 2 A CB -0.520 18.479 19.000 -0.001 0.000 1.003 2 A HN 0.395 nan 8.150 nan 0.000 0.497 3 P HA 0.217 nan 4.420 nan 0.000 0.266 3 P C -0.426 176.884 177.300 0.016 0.000 1.195 3 P CA 0.105 63.210 63.100 0.009 0.000 0.768 3 P CB 0.525 32.229 31.700 0.007 0.000 0.838 4 V N 1.085 121.018 119.914 0.030 0.000 2.667 4 V HA 0.586 4.707 4.120 0.001 0.000 0.308 4 V C -0.045 176.084 176.094 0.059 0.000 1.048 4 V CA -1.097 61.237 62.300 0.058 0.000 0.928 4 V CB 2.089 33.997 31.823 0.141 0.000 1.004 4 V HN 0.290 nan 8.190 nan 0.000 0.444 5 R N 2.109 122.643 120.500 0.056 0.000 2.207 5 R HA 0.697 5.038 4.340 0.001 0.000 0.334 5 R C -1.239 175.119 176.300 0.097 0.000 1.013 5 R CA -0.481 55.652 56.100 0.055 0.000 0.858 5 R CB 1.791 32.112 30.300 0.035 0.000 1.094 5 R HN 0.689 nan 8.270 nan 0.000 0.457 6 V N 3.023 122.991 119.914 0.089 0.000 2.334 6 V HA 0.440 4.561 4.120 0.001 0.000 0.281 6 V C 0.078 176.225 176.094 0.089 0.000 1.016 6 V CA -0.827 61.538 62.300 0.108 0.000 0.832 6 V CB 1.425 33.276 31.823 0.046 0.000 0.999 6 V HN 0.874 nan 8.190 nan 0.000 0.439 7 A N 5.075 127.975 122.820 0.134 0.000 2.309 7 A HA 0.851 5.171 4.320 0.001 0.000 0.298 7 A C -0.584 177.096 177.584 0.160 0.000 1.165 7 A CA -0.443 51.700 52.037 0.176 0.000 0.821 7 A CB 1.154 20.377 19.000 0.372 0.000 1.102 7 A HN 0.738 nan 8.150 nan 0.000 0.500 8 V N 2.608 122.594 119.914 0.120 0.000 2.524 8 V HA 0.457 4.578 4.120 0.001 0.000 0.297 8 V C 0.453 176.600 176.094 0.088 0.000 1.035 8 V CA -0.191 62.167 62.300 0.096 0.000 0.867 8 V CB 1.525 33.371 31.823 0.038 0.000 1.004 8 V HN 1.160 nan 8.190 nan 0.000 0.426 9 T N 0.542 115.168 114.554 0.119 0.000 2.824 9 T HA 0.574 4.925 4.350 0.001 0.000 0.277 9 T C 1.202 175.939 174.700 0.061 0.000 0.975 9 T CA 0.310 62.458 62.100 0.080 0.000 0.966 9 T CB 1.359 70.291 68.868 0.108 0.000 1.054 9 T HN 2.084 nan 8.240 nan 0.000 0.533 10 G N -0.051 108.774 108.800 0.043 0.000 2.361 10 G HA2 -0.139 3.822 3.960 0.001 0.000 0.294 10 G HA3 -0.139 3.822 3.960 0.001 0.000 0.294 10 G C 1.025 175.955 174.900 0.049 0.000 1.004 10 G CA 0.404 45.532 45.100 0.047 0.000 0.870 10 G HN 1.508 nan 8.290 nan 0.000 0.510 11 A N -0.827 122.015 122.820 0.036 0.000 2.125 11 A HA 0.352 4.673 4.320 0.001 0.000 0.219 11 A C 2.547 180.159 177.584 0.048 0.000 1.156 11 A CA 1.996 54.052 52.037 0.031 0.000 0.671 11 A CB -0.232 18.768 19.000 -0.000 0.000 0.794 11 A HN 1.757 nan 8.150 nan 0.000 0.459 12 A N -0.726 122.117 122.820 0.038 0.000 2.308 12 A HA 0.502 4.823 4.320 0.001 0.000 0.217 12 A C 1.369 178.983 177.584 0.050 0.000 1.216 12 A CA 0.642 52.703 52.037 0.040 0.000 0.864 12 A CB -0.590 18.411 19.000 0.003 0.000 0.902 12 A HN 0.631 nan 8.150 nan 0.000 0.499 13 G N -1.850 106.988 108.800 0.063 0.000 2.588 13 G HA2 0.314 4.275 3.960 0.001 0.000 0.278 13 G HA3 0.314 4.275 3.960 0.001 0.000 0.278 13 G C 0.596 175.555 174.900 0.099 0.000 1.307 13 G CA -0.224 44.913 45.100 0.062 0.000 1.016 13 G HN 0.114 nan 8.290 nan 0.000 0.503 14 Q N -0.843 119.009 119.800 0.086 0.000 2.046 14 Q HA -0.043 4.298 4.340 0.001 0.000 0.200 14 Q C 2.766 178.862 176.000 0.160 0.000 0.975 14 Q CA 1.046 56.921 55.803 0.121 0.000 0.836 14 Q CB -0.267 28.519 28.738 0.080 0.000 0.896 14 Q HN 0.656 nan 8.270 nan 0.000 0.428 15 I N 0.066 120.705 120.570 0.116 0.000 2.226 15 I HA -0.215 3.956 4.170 0.001 0.000 0.245 15 I C 2.277 178.465 176.117 0.119 0.000 1.100 15 I CA 1.240 62.602 61.300 0.103 0.000 1.374 15 I CB -0.647 37.398 38.000 0.075 0.000 1.057 15 I HN 0.227 nan 8.210 nan 0.000 0.413 16 G N -0.206 108.668 108.800 0.124 0.000 2.442 16 G HA2 -0.327 3.634 3.960 0.001 0.000 0.219 16 G HA3 -0.327 3.634 3.960 0.001 0.000 0.219 16 G C 1.621 176.634 174.900 0.188 0.000 1.141 16 G CA 0.561 45.732 45.100 0.117 0.000 0.763 16 G HN 0.337 nan 8.290 nan 0.000 0.554 17 Y N 1.656 122.028 120.300 0.121 0.000 2.352 17 Y HA 0.009 4.560 4.550 0.001 0.000 0.292 17 Y C 2.700 178.766 175.900 0.277 0.000 1.136 17 Y CA 1.400 59.635 58.100 0.225 0.000 1.227 17 Y CB 0.190 38.742 38.460 0.153 0.000 0.991 17 Y HN 0.204 nan 8.280 nan 0.000 0.545 18 S N -0.686 115.129 115.700 0.192 0.000 2.548 18 S HA 0.057 4.527 4.470 0.001 0.000 0.215 18 S C 1.482 176.138 174.600 0.094 0.000 0.976 18 S CA 0.429 58.691 58.200 0.103 0.000 0.908 18 S CB 0.095 63.355 63.200 0.100 0.000 0.781 18 S HN 0.406 nan 8.310 nan 0.000 0.519 19 L N 1.036 122.313 121.223 0.090 0.000 2.349 19 L HA 0.375 4.716 4.340 0.001 0.000 0.200 19 L C 1.654 178.512 176.870 -0.020 0.000 1.064 19 L CA 1.188 56.049 54.840 0.034 0.000 0.821 19 L CB -0.500 41.573 42.059 0.024 0.000 1.027 19 L HN 0.170 nan 8.230 nan 0.000 0.476 20 L N -0.814 120.362 121.223 -0.077 0.000 2.043 20 L HA -0.236 4.105 4.340 0.001 0.000 0.212 20 L C 2.489 179.137 176.870 -0.370 0.000 1.075 20 L CA 1.626 56.311 54.840 -0.258 0.000 0.752 20 L CB -0.845 40.981 42.059 -0.389 0.000 0.891 20 L HN 0.228 nan 8.230 nan 0.000 0.432 21 F N 0.007 119.904 119.950 -0.089 0.000 2.146 21 F HA -0.117 4.411 4.527 0.002 0.000 0.298 21 F C 2.743 178.393 175.800 -0.250 0.000 1.096 21 F CA 1.065 59.027 58.000 -0.064 0.000 1.275 21 F CB -0.482 38.554 39.000 0.059 0.000 1.008 21 F HN -0.107 nan 8.300 nan 0.000 0.480 22 R N -0.276 120.221 120.500 -0.004 0.000 2.115 22 R HA -0.096 4.245 4.340 0.001 0.000 0.230 22 R C 1.965 178.153 176.300 -0.187 0.000 1.111 22 R CA 1.004 57.054 56.100 -0.084 0.000 0.976 22 R CB -0.456 29.831 30.300 -0.021 0.000 0.870 22 R HN 0.238 nan 8.270 nan 0.000 0.445 23 I N 0.763 121.214 120.570 -0.199 0.000 2.286 23 I HA -0.158 4.013 4.170 0.001 0.000 0.245 23 I C 2.416 178.348 176.117 -0.308 0.000 1.104 23 I CA 1.221 62.394 61.300 -0.212 0.000 1.397 23 I CB -0.658 37.237 38.000 -0.175 0.000 1.072 23 I HN 0.085 nan 8.210 nan 0.000 0.417 24 A N 0.191 122.740 122.820 -0.453 0.000 2.019 24 A HA -0.060 4.260 4.320 0.001 0.000 0.219 24 A C 2.374 179.419 177.584 -0.898 0.000 1.164 24 A CA 1.616 53.270 52.037 -0.639 0.000 0.644 24 A CB -0.903 17.643 19.000 -0.756 0.000 0.805 24 A HN 0.382 nan 8.150 nan 0.000 0.449 25 A N -1.880 120.379 122.820 -0.936 0.000 2.206 25 A HA 0.392 4.713 4.320 0.001 0.000 0.211 25 A C 1.801 179.244 177.584 -0.236 0.000 1.158 25 A CA 1.267 52.960 52.037 -0.573 0.000 0.761 25 A CB -0.839 17.988 19.000 -0.288 0.000 0.801 25 A HN 1.866 nan 8.150 nan 0.000 0.473 26 G N -0.931 107.731 108.800 -0.231 0.000 2.141 26 G HA2 -0.213 3.747 3.960 0.001 0.000 0.231 26 G HA3 -0.213 3.747 3.960 0.001 0.000 0.231 26 G C 0.553 175.389 174.900 -0.107 0.000 0.984 26 G CA 0.463 45.480 45.100 -0.138 0.000 0.660 26 G HN 0.412 nan 8.290 nan 0.000 0.525 27 E N -0.707 119.426 120.200 -0.112 0.000 2.274 27 E HA 0.068 4.419 4.350 0.001 0.000 0.194 27 E C 2.285 178.839 176.600 -0.076 0.000 0.996 27 E CA 1.095 57.450 56.400 -0.076 0.000 0.840 27 E CB -0.024 29.639 29.700 -0.062 0.000 0.772 27 E HN 0.739 nan 8.360 nan 0.000 0.491 28 M N -0.494 119.041 119.600 -0.107 0.000 2.447 28 M HA 0.054 4.535 4.480 0.001 0.000 0.266 28 M C 1.241 177.455 176.300 -0.143 0.000 1.120 28 M CA 0.917 56.146 55.300 -0.118 0.000 1.166 28 M CB 0.486 32.996 32.600 -0.149 0.000 1.349 28 M HN -0.030 nan 8.290 nan 0.000 0.463 29 L N 0.205 121.335 121.223 -0.155 0.000 2.906 29 L HA 0.470 4.811 4.340 0.001 0.000 0.255 29 L C 0.190 177.007 176.870 -0.088 0.000 1.166 29 L CA -0.154 54.595 54.840 -0.151 0.000 0.977 29 L CB 0.704 42.638 42.059 -0.208 0.000 1.313 29 L HN 0.473 nan 8.230 nan 0.000 0.549 30 G N 0.298 109.054 108.800 -0.074 0.000 2.617 30 G HA2 -0.167 3.794 3.960 0.001 0.000 0.686 30 G HA3 -0.167 3.794 3.960 0.001 0.000 0.686 30 G C -0.198 174.675 174.900 -0.045 0.000 1.214 30 G CA -0.793 44.279 45.100 -0.048 0.000 0.796 30 G HN -0.060 nan 8.290 nan 0.000 0.654 31 K N 0.185 120.567 120.400 -0.030 0.000 2.442 31 K HA 0.072 4.393 4.320 0.001 0.000 0.198 31 K C 1.726 178.317 176.600 -0.015 0.000 1.042 31 K CA 1.709 57.983 56.287 -0.022 0.000 0.958 31 K CB 0.093 32.587 32.500 -0.010 0.000 0.766 31 K HN 0.685 nan 8.250 nan 0.000 0.474 32 D N -1.438 118.953 120.400 -0.016 0.000 2.462 32 D HA 0.011 4.652 4.640 0.001 0.000 0.221 32 D C -0.276 176.016 176.300 -0.013 0.000 1.173 32 D CA -0.233 53.761 54.000 -0.010 0.000 0.831 32 D CB 0.058 40.854 40.800 -0.006 0.000 1.001 32 D HN -0.143 nan 8.370 nan 0.000 0.499 33 Q N 1.423 121.209 119.800 -0.023 0.000 2.456 33 Q HA 0.415 4.756 4.340 0.001 0.000 0.252 33 Q C -2.824 173.158 176.000 -0.030 0.000 1.042 33 Q CA -2.071 53.717 55.803 -0.025 0.000 0.766 33 Q CB 1.789 30.506 28.738 -0.035 0.000 1.196 33 Q HN -0.103 nan 8.270 nan 0.000 0.504 34 P HA 0.076 nan 4.420 nan 0.000 0.269 34 P C -1.200 176.088 177.300 -0.019 0.000 1.209 34 P CA -0.231 62.859 63.100 -0.016 0.000 0.776 34 P CB 0.871 32.569 31.700 -0.003 0.000 0.876 35 V N 0.816 120.712 119.914 -0.030 0.000 2.876 35 V HA 0.609 4.730 4.120 0.001 0.000 0.312 35 V C -0.701 175.381 176.094 -0.020 0.000 1.085 35 V CA -0.857 61.425 62.300 -0.029 0.000 0.945 35 V CB 2.144 33.928 31.823 -0.065 0.000 1.017 35 V HN 0.276 nan 8.190 nan 0.000 0.428 36 I N 4.300 124.867 120.570 -0.005 0.000 2.354 36 I HA 0.408 4.579 4.170 0.001 0.000 0.286 36 I C -0.496 175.619 176.117 -0.003 0.000 1.007 36 I CA -0.438 60.862 61.300 -0.001 0.000 1.167 36 I CB 1.644 39.651 38.000 0.010 0.000 1.320 36 I HN 0.486 nan 8.210 nan 0.000 0.458 37 L N 7.237 128.448 121.223 -0.019 0.000 2.278 37 L HA 0.327 4.668 4.340 0.001 0.000 0.287 37 L C -0.126 176.738 176.870 -0.011 0.000 1.072 37 L CA -0.231 54.593 54.840 -0.026 0.000 0.819 37 L CB 0.553 42.573 42.059 -0.064 0.000 1.176 37 L HN 0.546 nan 8.230 nan 0.000 0.435 38 Q N 5.687 125.492 119.800 0.008 0.000 2.413 38 Q HA 0.481 4.822 4.340 0.001 0.000 0.258 38 Q C -1.152 174.852 176.000 0.007 0.000 1.037 38 Q CA -0.383 55.428 55.803 0.013 0.000 0.764 38 Q CB 1.936 30.695 28.738 0.035 0.000 1.217 38 Q HN 0.561 nan 8.270 nan 0.000 0.490 39 L N 3.127 124.343 121.223 -0.012 0.000 2.289 39 L HA 0.512 4.853 4.340 0.001 0.000 0.285 39 L C -0.606 176.253 176.870 -0.019 0.000 1.049 39 L CA -0.982 53.847 54.840 -0.019 0.000 0.804 39 L CB 0.749 42.782 42.059 -0.042 0.000 1.195 39 L HN 0.363 nan 8.230 nan 0.000 0.428 40 L N 2.616 123.824 121.223 -0.025 0.000 2.313 40 L HA 0.889 5.230 4.340 0.001 0.000 0.283 40 L C -0.079 176.795 176.870 0.006 0.000 1.013 40 L CA 0.208 55.026 54.840 -0.038 0.000 0.816 40 L CB 1.579 43.557 42.059 -0.134 0.000 1.236 40 L HN 0.594 nan 8.230 nan 0.000 0.419 41 G N 2.222 111.057 108.800 0.058 0.000 2.659 41 G HA2 0.537 4.497 3.960 0.001 0.000 0.296 41 G HA3 0.537 4.497 3.960 0.001 0.000 0.296 41 G C -1.018 173.948 174.900 0.109 0.000 1.369 41 G CA -0.183 44.962 45.100 0.075 0.000 0.937 41 G HN 0.849 nan 8.290 nan 0.000 0.485 42 S N 0.247 115.991 115.700 0.072 0.000 2.580 42 S HA 0.134 4.605 4.470 0.001 0.000 0.266 42 S C 1.099 175.757 174.600 0.097 0.000 1.354 42 S CA 0.017 58.251 58.200 0.057 0.000 1.008 42 S CB 1.688 64.908 63.200 0.034 0.000 0.898 42 S HN 0.667 nan 8.310 nan 0.000 0.555 43 E N 1.386 121.613 120.200 0.045 0.000 2.204 43 E HA -0.191 4.160 4.350 0.001 0.000 0.195 43 E C 2.095 178.737 176.600 0.070 0.000 0.990 43 E CA 1.171 57.590 56.400 0.031 0.000 0.821 43 E CB -0.130 29.555 29.700 -0.026 0.000 0.750 43 E HN 0.843 nan 8.360 nan 0.000 0.477 44 R N 0.017 120.551 120.500 0.058 0.000 2.240 44 R HA 0.047 4.387 4.340 0.001 0.000 0.203 44 R C 1.854 178.194 176.300 0.066 0.000 1.011 44 R CA 1.269 57.401 56.100 0.052 0.000 1.007 44 R CB -0.189 30.130 30.300 0.032 0.000 0.911 44 R HN 0.049 nan 8.270 nan 0.000 0.468 45 S N -0.921 114.830 115.700 0.085 0.000 2.578 45 S HA 0.085 4.556 4.470 0.001 0.000 0.231 45 S C 1.161 175.812 174.600 0.084 0.000 0.994 45 S CA -0.798 57.442 58.200 0.066 0.000 0.956 45 S CB -0.284 62.941 63.200 0.043 0.000 0.870 45 S HN 0.321 nan 8.310 nan 0.000 0.494 46 F N 2.541 122.488 119.950 -0.005 0.000 2.216 46 F HA -0.024 4.504 4.527 0.002 0.000 0.300 46 F C 2.579 178.380 175.800 0.001 0.000 1.085 46 F CA 1.804 59.801 58.000 -0.005 0.000 1.326 46 F CB -0.093 38.900 39.000 -0.011 0.000 1.027 46 F HN 0.326 nan 8.300 nan 0.000 0.497 47 Q N -0.036 119.830 119.800 0.111 0.000 2.079 47 Q HA -0.168 4.173 4.340 0.001 0.000 0.200 47 Q C 2.297 178.269 176.000 -0.046 0.000 0.974 47 Q CA 1.429 57.255 55.803 0.039 0.000 0.840 47 Q CB -0.280 28.497 28.738 0.065 0.000 0.898 47 Q HN 0.457 nan 8.270 nan 0.000 0.430 48 A N 0.596 123.394 122.820 -0.037 0.000 1.930 48 A HA -0.149 4.172 4.320 0.001 0.000 0.217 48 A C 1.941 179.479 177.584 -0.077 0.000 1.175 48 A CA 1.114 53.124 52.037 -0.045 0.000 0.627 48 A CB -0.630 18.351 19.000 -0.031 0.000 0.815 48 A HN 0.480 nan 8.150 nan 0.000 0.443 49 L N -0.061 121.074 121.223 -0.147 0.000 2.083 49 L HA -0.118 4.223 4.340 0.001 0.000 0.209 49 L C 2.060 178.780 176.870 -0.249 0.000 1.083 49 L CA 2.093 56.811 54.840 -0.203 0.000 0.752 49 L CB -0.614 41.258 42.059 -0.312 0.000 0.899 49 L HN 0.344 nan 8.230 nan 0.000 0.433 50 E N -0.155 119.844 120.200 -0.334 0.000 2.110 50 E HA -0.134 4.217 4.350 0.001 0.000 0.193 50 E C 2.104 178.646 176.600 -0.096 0.000 0.988 50 E CA 1.158 57.410 56.400 -0.246 0.000 0.804 50 E CB -0.609 28.972 29.700 -0.198 0.000 0.745 50 E HN 0.639 nan 8.360 nan 0.000 0.458 51 G N 0.852 109.617 108.800 -0.057 0.000 2.408 51 G HA2 -0.170 3.791 3.960 0.001 0.000 0.217 51 G HA3 -0.170 3.791 3.960 0.001 0.000 0.217 51 G C 1.834 176.775 174.900 0.068 0.000 1.150 51 G CA 0.683 45.788 45.100 0.008 0.000 0.776 51 G HN 0.180 nan 8.290 nan 0.000 0.542 52 V N 0.576 120.535 119.914 0.075 0.000 2.407 52 V HA -0.153 3.968 4.120 0.001 0.000 0.248 52 V C 2.994 179.145 176.094 0.095 0.000 1.055 52 V CA 1.275 63.683 62.300 0.180 0.000 1.049 52 V CB -0.280 31.638 31.823 0.158 0.000 0.662 52 V HN 0.233 nan 8.190 nan 0.000 0.455 53 V N -0.400 119.514 119.914 -0.001 0.000 2.332 53 V HA -0.345 3.776 4.120 0.001 0.000 0.248 53 V C 2.375 178.482 176.094 0.021 0.000 1.055 53 V CA 2.416 64.701 62.300 -0.025 0.000 1.038 53 V CB -0.526 31.259 31.823 -0.064 0.000 0.651 53 V HN 0.474 nan 8.190 nan 0.000 0.450 54 M N -0.984 118.638 119.600 0.037 0.000 2.132 54 M HA -0.175 4.305 4.480 0.001 0.000 0.263 54 M C 2.227 178.581 176.300 0.090 0.000 1.065 54 M CA 1.751 57.080 55.300 0.048 0.000 1.122 54 M CB -0.539 32.083 32.600 0.038 0.000 1.365 54 M HN 0.371 nan 8.290 nan 0.000 0.411 55 E N 0.540 120.838 120.200 0.162 0.000 2.110 55 E HA -0.173 4.178 4.350 0.001 0.000 0.193 55 E C 2.074 178.879 176.600 0.341 0.000 0.988 55 E CA 1.105 57.655 56.400 0.251 0.000 0.804 55 E CB -0.210 29.724 29.700 0.389 0.000 0.745 55 E HN 0.515 nan 8.360 nan 0.000 0.458 56 L N 0.966 122.354 121.223 0.274 0.000 2.017 56 L HA -0.216 4.125 4.340 0.001 0.000 0.208 56 L C 2.350 179.291 176.870 0.119 0.000 1.073 56 L CA 1.344 56.286 54.840 0.170 0.000 0.745 56 L CB -0.364 41.657 42.059 -0.064 0.000 0.894 56 L HN 0.115 nan 8.230 nan 0.000 0.432 57 E N -0.099 120.141 120.200 0.067 0.000 2.118 57 E HA -0.229 4.122 4.350 0.001 0.000 0.195 57 E C 1.372 177.966 176.600 -0.011 0.000 0.992 57 E CA 1.250 57.668 56.400 0.029 0.000 0.804 57 E CB -0.149 29.564 29.700 0.022 0.000 0.741 57 E HN 0.471 nan 8.360 nan 0.000 0.458 58 D N -0.208 120.193 120.400 0.000 0.000 2.392 58 D HA -0.060 4.581 4.640 0.001 0.000 0.228 58 D C 1.086 177.314 176.300 -0.120 0.000 1.003 58 D CA 0.452 54.429 54.000 -0.038 0.000 0.917 58 D CB -0.113 40.683 40.800 -0.007 0.000 0.890 58 D HN 0.218 nan 8.370 nan 0.000 0.532 59 C N 0.060 119.227 119.300 -0.223 0.000 2.673 59 C HA 0.450 4.911 4.460 0.001 0.000 0.264 59 C C 1.352 176.000 174.990 -0.571 0.000 1.304 59 C CA -0.025 58.672 59.018 -0.537 0.000 1.727 59 C CB -0.889 26.189 27.740 -1.104 0.000 1.932 59 C HN 0.445 nan 8.230 nan 0.000 0.563 60 A N 0.419 123.053 122.820 -0.311 0.000 2.519 60 A HA -0.227 4.094 4.320 0.001 0.000 0.297 60 A C -0.126 177.385 177.584 -0.122 0.000 1.472 60 A CA 0.399 52.342 52.037 -0.157 0.000 0.739 60 A CB -2.302 16.632 19.000 -0.110 0.000 1.096 60 A HN 0.479 nan 8.150 nan 0.000 0.414 61 F N 0.827 120.788 119.950 0.018 0.000 2.471 61 F HA 0.309 4.836 4.527 0.001 0.000 0.365 61 F C 0.058 175.860 175.800 0.002 0.000 1.095 61 F CA -0.935 57.071 58.000 0.011 0.000 1.174 61 F CB 0.522 39.526 39.000 0.006 0.000 1.105 61 F HN 0.257 nan 8.300 nan 0.000 0.535 62 P HA -0.148 nan 4.420 nan 0.000 0.220 62 P C 1.307 178.656 177.300 0.082 0.000 1.148 62 P CA 1.364 64.528 63.100 0.106 0.000 0.803 62 P CB 0.384 32.132 31.700 0.080 0.000 0.782 63 L N -1.513 119.758 121.223 0.080 0.000 2.509 63 L HA 0.085 4.426 4.340 0.001 0.000 0.222 63 L C 1.243 178.118 176.870 0.009 0.000 1.123 63 L CA -0.281 54.571 54.840 0.020 0.000 0.856 63 L CB -0.358 41.685 42.059 -0.027 0.000 0.985 63 L HN -0.036 nan 8.230 nan 0.000 0.456 64 L N 1.017 122.269 121.223 0.049 0.000 2.462 64 L HA 0.180 4.521 4.340 0.001 0.000 0.283 64 L C 1.270 178.160 176.870 0.033 0.000 1.166 64 L CA 0.164 55.024 54.840 0.033 0.000 0.964 64 L CB 0.648 42.761 42.059 0.091 0.000 1.294 64 L HN -0.004 nan 8.230 nan 0.000 0.449 65 A N 3.394 126.223 122.820 0.014 0.000 2.169 65 A HA 0.546 4.867 4.320 0.001 0.000 0.212 65 A C 0.987 178.579 177.584 0.013 0.000 1.153 65 A CA 0.770 52.816 52.037 0.015 0.000 0.756 65 A CB -0.373 18.633 19.000 0.010 0.000 0.813 65 A HN 0.726 nan 8.150 nan 0.000 0.471 66 G N -1.541 107.264 108.800 0.010 0.000 2.703 66 G HA2 0.523 4.484 3.960 0.001 0.000 0.294 66 G HA3 0.523 4.484 3.960 0.001 0.000 0.294 66 G C -1.993 172.909 174.900 0.002 0.000 1.451 66 G CA -0.402 44.703 45.100 0.008 0.000 0.869 66 G HN 0.639 nan 8.290 nan 0.000 0.516 67 L N 0.476 121.700 121.223 0.002 0.000 2.580 67 L HA 0.776 5.117 4.340 0.001 0.000 0.266 67 L C -0.946 175.922 176.870 -0.004 0.000 0.955 67 L CA -0.545 54.291 54.840 -0.007 0.000 0.886 67 L CB 2.034 44.088 42.059 -0.009 0.000 1.263 67 L HN 0.741 nan 8.230 nan 0.000 0.406 68 E N 4.160 124.357 120.200 -0.005 0.000 2.278 68 E HA 0.800 5.151 4.350 0.001 0.000 0.272 68 E C -1.714 174.890 176.600 0.006 0.000 0.890 68 E CA -0.702 55.702 56.400 0.008 0.000 0.770 68 E CB 1.913 31.623 29.700 0.017 0.000 1.212 68 E HN 0.812 nan 8.360 nan 0.000 0.415 69 A N 3.171 125.999 122.820 0.014 0.000 2.312 69 A HA 0.749 5.070 4.320 0.001 0.000 0.326 69 A C -0.335 177.368 177.584 0.199 0.000 1.172 69 A CA -0.268 51.778 52.037 0.015 0.000 0.821 69 A CB 1.907 20.802 19.000 -0.176 0.000 1.166 69 A HN 0.542 nan 8.150 nan 0.000 0.493 70 T N -0.645 114.063 114.554 0.257 0.000 2.792 70 T HA 0.464 4.814 4.350 0.001 0.000 0.303 70 T C -1.111 173.728 174.700 0.232 0.000 1.310 70 T CA 0.163 62.423 62.100 0.267 0.000 1.007 70 T CB 1.551 70.454 68.868 0.059 0.000 1.335 70 T HN 0.741 nan 8.240 nan 0.000 0.504 71 D N 0.611 121.038 120.400 0.045 0.000 2.513 71 D HA 0.167 4.807 4.640 0.001 0.000 0.222 71 D C -0.344 175.911 176.300 -0.075 0.000 1.210 71 D CA -0.199 53.796 54.000 -0.008 0.000 0.825 71 D CB 0.437 41.171 40.800 -0.110 0.000 1.037 71 D HN 0.376 nan 8.370 nan 0.000 0.506 72 D N 1.198 121.544 120.400 -0.090 0.000 2.381 72 D HA 0.249 4.890 4.640 0.001 0.000 0.235 72 D C -1.827 174.361 176.300 -0.186 0.000 1.068 72 D CA -2.180 51.752 54.000 -0.113 0.000 0.832 72 D CB 2.591 43.339 40.800 -0.086 0.000 1.101 72 D HN -0.211 nan 8.370 nan 0.000 0.515 73 P HA -0.113 nan 4.420 nan 0.000 0.216 73 P C 0.876 177.945 177.300 -0.384 0.000 1.150 73 P CA 1.265 64.074 63.100 -0.486 0.000 0.837 73 P CB 0.346 31.877 31.700 -0.281 0.000 0.786 74 K N -0.919 119.404 120.400 -0.128 0.000 2.362 74 K HA -0.026 4.295 4.320 0.001 0.000 0.200 74 K C 1.704 178.286 176.600 -0.030 0.000 1.046 74 K CA 0.822 57.098 56.287 -0.018 0.000 0.952 74 K CB -0.359 32.146 32.500 0.008 0.000 0.753 74 K HN 0.101 nan 8.250 nan 0.000 0.466 75 V N 0.765 120.629 119.914 -0.084 0.000 2.426 75 V HA -0.083 4.038 4.120 0.001 0.000 0.242 75 V C 2.270 178.324 176.094 -0.067 0.000 1.036 75 V CA 1.651 63.919 62.300 -0.054 0.000 1.044 75 V CB -0.304 31.490 31.823 -0.049 0.000 0.688 75 V HN 0.261 nan 8.190 nan 0.000 0.462 76 A N 0.093 122.808 122.820 -0.175 0.000 1.908 76 A HA -0.176 4.145 4.320 0.001 0.000 0.218 76 A C 1.832 179.397 177.584 -0.032 0.000 1.181 76 A CA 1.885 53.809 52.037 -0.189 0.000 0.627 76 A CB -0.640 18.120 19.000 -0.400 0.000 0.818 76 A HN 0.503 nan 8.150 nan 0.000 0.445 77 F N -0.198 119.760 119.950 0.014 0.000 2.797 77 F HA 0.248 4.775 4.527 0.001 0.000 0.302 77 F C 0.851 176.653 175.800 0.003 0.000 1.130 77 F CA -0.478 57.527 58.000 0.009 0.000 1.387 77 F CB -0.679 38.331 39.000 0.017 0.000 1.107 77 F HN -0.001 nan 8.300 nan 0.000 0.577 78 K N 1.984 122.476 120.400 0.153 0.000 2.437 78 K HA -0.101 4.220 4.320 0.001 0.000 0.277 78 K C 0.343 176.984 176.600 0.068 0.000 1.073 78 K CA 0.526 56.867 56.287 0.089 0.000 1.105 78 K CB -0.658 31.872 32.500 0.049 0.000 0.881 78 K HN 0.169 nan 8.250 nan 0.000 0.475 79 D N 1.440 121.870 120.400 0.050 0.000 2.955 79 D HA -0.242 4.399 4.640 0.001 0.000 0.226 79 D C -0.598 175.705 176.300 0.005 0.000 1.178 79 D CA 1.365 55.376 54.000 0.018 0.000 0.808 79 D CB -1.418 39.389 40.800 0.011 0.000 1.099 79 D HN 0.700 nan 8.370 nan 0.000 0.421 80 A N 0.357 123.193 122.820 0.026 0.000 2.511 80 A HA 0.117 4.438 4.320 0.001 0.000 0.242 80 A C 1.240 178.764 177.584 -0.100 0.000 1.069 80 A CA 0.358 52.399 52.037 0.007 0.000 0.763 80 A CB 0.492 19.531 19.000 0.065 0.000 1.001 80 A HN 0.064 nan 8.150 nan 0.000 0.498 81 D N 0.015 120.329 120.400 -0.144 0.000 2.324 81 D HA 0.102 4.742 4.640 0.001 0.000 0.212 81 D C -0.628 175.226 176.300 -0.743 0.000 0.984 81 D CA 1.439 55.200 54.000 -0.397 0.000 0.885 81 D CB 0.222 40.822 40.800 -0.333 0.000 0.996 81 D HN 0.647 nan 8.370 nan 0.000 0.505 82 Y N -0.335 119.893 120.300 -0.119 0.000 2.524 82 Y HA 0.544 5.095 4.550 0.002 0.000 0.347 82 Y C -0.477 175.366 175.900 -0.095 0.000 1.005 82 Y CA -1.198 56.816 58.100 -0.142 0.000 1.025 82 Y CB 2.326 40.711 38.460 -0.125 0.000 1.275 82 Y HN -0.240 nan 8.280 nan 0.000 0.460 83 A N 3.020 125.853 122.820 0.021 0.000 2.385 83 A HA 0.735 5.056 4.320 0.001 0.000 0.290 83 A C -1.976 175.629 177.584 0.035 0.000 1.094 83 A CA -0.542 51.489 52.037 -0.010 0.000 0.729 83 A CB 0.439 19.288 19.000 -0.251 0.000 1.194 83 A HN 0.591 nan 8.150 nan 0.000 0.442 84 L N 3.364 124.641 121.223 0.089 0.000 2.272 84 L HA 0.363 4.704 4.340 0.001 0.000 0.284 84 L C -0.253 176.689 176.870 0.119 0.000 1.045 84 L CA 0.266 55.155 54.840 0.082 0.000 0.842 84 L CB 0.972 43.067 42.059 0.060 0.000 1.224 84 L HN 0.634 nan 8.230 nan 0.000 0.430 85 L N 4.319 125.625 121.223 0.138 0.000 2.356 85 L HA 0.204 4.545 4.340 0.001 0.000 0.282 85 L C 0.959 177.950 176.870 0.201 0.000 1.132 85 L CA -0.250 54.717 54.840 0.212 0.000 0.923 85 L CB 0.392 42.647 42.059 0.327 0.000 1.278 85 L HN 0.460 nan 8.230 nan 0.000 0.436 86 V N 1.372 121.375 119.914 0.148 0.000 2.685 86 V HA 0.070 4.191 4.120 0.001 0.000 0.244 86 V C 1.565 177.740 176.094 0.136 0.000 1.054 86 V CA 0.651 63.025 62.300 0.124 0.000 1.076 86 V CB 0.044 31.919 31.823 0.086 0.000 0.725 86 V HN 0.800 nan 8.190 nan 0.000 0.467 87 G N 0.249 109.114 108.800 0.107 0.000 2.343 87 G HA2 0.519 4.480 3.960 0.001 0.000 0.254 87 G HA3 0.519 4.480 3.960 0.001 0.000 0.254 87 G C -0.260 174.694 174.900 0.090 0.000 1.277 87 G CA 0.863 46.008 45.100 0.075 0.000 0.909 87 G HN 0.603 nan 8.290 nan 0.000 0.502 88 A N 1.834 124.730 122.820 0.126 0.000 2.507 88 A HA 0.930 5.251 4.320 0.001 0.000 0.284 88 A C 0.271 177.931 177.584 0.126 0.000 1.281 88 A CA -0.150 52.008 52.037 0.201 0.000 0.744 88 A CB 0.593 19.782 19.000 0.314 0.000 1.332 88 A HN 1.935 nan 8.150 nan 0.000 0.454 89 A N 1.555 124.466 122.820 0.152 0.000 2.492 89 A HA 0.566 4.887 4.320 0.001 0.000 0.254 89 A C -2.177 175.454 177.584 0.077 0.000 1.091 89 A CA -0.917 51.179 52.037 0.098 0.000 0.768 89 A CB -0.704 18.358 19.000 0.104 0.000 1.028 89 A HN 0.479 nan 8.150 nan 0.000 0.498 90 P HA 0.199 nan 4.420 nan 0.000 0.280 90 P C -0.611 176.712 177.300 0.040 0.000 1.300 90 P CA -0.331 62.797 63.100 0.046 0.000 0.785 90 P CB 0.574 32.296 31.700 0.036 0.000 0.874 91 R N 4.352 124.876 120.500 0.039 0.000 2.272 91 R HA 0.143 4.484 4.340 0.001 0.000 0.334 91 R C 0.782 177.097 176.300 0.024 0.000 1.117 91 R CA -0.257 55.862 56.100 0.032 0.000 0.966 91 R CB 0.291 30.610 30.300 0.031 0.000 1.049 91 R HN 0.495 nan 8.270 nan 0.000 0.477 92 K N 2.815 123.228 120.400 0.021 0.000 2.415 92 K HA 0.638 4.959 4.320 0.001 0.000 0.275 92 K C -0.645 175.963 176.600 0.014 0.000 1.019 92 K CA -0.913 55.385 56.287 0.017 0.000 1.173 92 K CB 0.396 32.906 32.500 0.016 0.000 1.602 92 K HN 0.321 nan 8.250 nan 0.000 0.717 93 A N -0.659 122.168 122.820 0.011 0.000 2.304 93 A HA 0.552 4.873 4.320 0.001 0.000 0.301 93 A C 0.897 178.487 177.584 0.009 0.000 1.132 93 A CA 0.198 52.240 52.037 0.009 0.000 0.819 93 A CB -0.153 18.852 19.000 0.008 0.000 1.094 93 A HN 1.028 nan 8.150 nan 0.000 0.492 94 G N 0.968 109.773 108.800 0.008 0.000 3.909 94 G HA2 -0.301 3.660 3.960 0.001 0.000 0.218 94 G HA3 -0.301 3.660 3.960 0.001 0.000 0.218 94 G C 0.783 175.688 174.900 0.010 0.000 1.404 94 G CA 0.462 45.567 45.100 0.008 0.000 0.905 94 G HN 1.430 nan 8.290 nan 0.000 0.589 95 M N 2.847 122.454 119.600 0.012 0.000 2.504 95 M HA 0.298 4.778 4.480 0.001 0.000 0.378 95 M C 0.547 176.856 176.300 0.014 0.000 1.706 95 M CA 0.801 56.110 55.300 0.015 0.000 1.036 95 M CB 0.011 32.622 32.600 0.018 0.000 2.129 95 M HN 0.556 nan 8.290 nan 0.000 0.474 96 E N 2.733 122.941 120.200 0.013 0.000 2.700 96 E HA 0.215 4.566 4.350 0.001 0.000 0.253 96 E C 0.560 177.168 176.600 0.014 0.000 1.175 96 E CA -0.809 55.598 56.400 0.011 0.000 1.010 96 E CB 0.687 30.392 29.700 0.008 0.000 1.284 96 E HN 0.659 nan 8.360 nan 0.000 0.557 97 R N 0.787 121.293 120.500 0.011 0.000 2.196 97 R HA -0.239 4.102 4.340 0.001 0.000 0.227 97 R C 1.972 178.281 176.300 0.015 0.000 1.108 97 R CA 2.107 58.214 56.100 0.011 0.000 0.884 97 R CB -0.442 29.862 30.300 0.006 0.000 0.839 97 R HN 0.284 nan 8.270 nan 0.000 0.431 98 R N 0.875 121.382 120.500 0.012 0.000 2.154 98 R HA -0.145 4.196 4.340 0.001 0.000 0.248 98 R C 2.083 178.394 176.300 0.018 0.000 1.155 98 R CA 1.827 57.935 56.100 0.014 0.000 0.979 98 R CB -0.894 29.412 30.300 0.010 0.000 0.869 98 R HN 0.561 nan 8.270 nan 0.000 0.452 99 D N -0.428 119.983 120.400 0.018 0.000 2.103 99 D HA -0.110 4.531 4.640 0.001 0.000 0.199 99 D C 1.674 177.992 176.300 0.029 0.000 0.978 99 D CA 0.791 54.804 54.000 0.021 0.000 0.829 99 D CB 0.094 40.905 40.800 0.018 0.000 0.981 99 D HN 0.099 nan 8.370 nan 0.000 0.464 100 L N 0.752 121.994 121.223 0.031 0.000 2.131 100 L HA -0.099 4.242 4.340 0.001 0.000 0.210 100 L C 2.271 179.172 176.870 0.053 0.000 1.092 100 L CA 0.931 55.796 54.840 0.042 0.000 0.759 100 L CB -0.558 41.525 42.059 0.039 0.000 0.903 100 L HN 0.059 nan 8.230 nan 0.000 0.435 101 L N -1.087 120.161 121.223 0.042 0.000 2.141 101 L HA -0.158 4.183 4.340 0.001 0.000 0.209 101 L C 2.469 179.371 176.870 0.055 0.000 1.094 101 L CA 1.529 56.396 54.840 0.045 0.000 0.763 101 L CB -0.616 41.460 42.059 0.028 0.000 0.908 101 L HN 0.342 nan 8.230 nan 0.000 0.437 102 Q N -1.074 118.753 119.800 0.045 0.000 2.016 102 Q HA -0.177 4.163 4.340 0.001 0.000 0.200 102 Q C 2.366 178.400 176.000 0.056 0.000 0.978 102 Q CA 1.897 57.726 55.803 0.044 0.000 0.833 102 Q CB -1.071 27.686 28.738 0.031 0.000 0.895 102 Q HN 0.483 nan 8.270 nan 0.000 0.427 103 V N 1.565 121.513 119.914 0.056 0.000 2.295 103 V HA -0.307 3.814 4.120 0.001 0.000 0.246 103 V C 1.657 177.807 176.094 0.092 0.000 1.049 103 V CA 2.296 64.632 62.300 0.059 0.000 1.024 103 V CB -0.548 31.305 31.823 0.051 0.000 0.648 103 V HN 0.412 nan 8.190 nan 0.000 0.447 104 N N -0.075 118.708 118.700 0.138 0.000 2.166 104 N HA -0.112 4.629 4.740 0.001 0.000 0.186 104 N C 1.834 177.527 175.510 0.305 0.000 1.019 104 N CA 1.189 54.400 53.050 0.267 0.000 0.856 104 N CB -0.497 38.141 38.487 0.251 0.000 0.993 104 N HN 0.626 nan 8.380 nan 0.000 0.426 105 G N 1.613 110.518 108.800 0.174 0.000 2.418 105 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 105 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 105 G C 1.547 176.523 174.900 0.126 0.000 1.158 105 G CA 0.713 45.899 45.100 0.143 0.000 0.771 105 G HN 0.147 nan 8.290 nan 0.000 0.545 106 K N 0.319 120.770 120.400 0.085 0.000 2.097 106 K HA 0.040 4.361 4.320 0.001 0.000 0.205 106 K C 2.444 179.060 176.600 0.027 0.000 1.050 106 K CA 0.365 56.682 56.287 0.050 0.000 0.938 106 K CB -0.467 32.051 32.500 0.030 0.000 0.718 106 K HN 0.258 nan 8.250 nan 0.000 0.442 107 I N 0.620 121.188 120.570 -0.004 0.000 2.076 107 I HA -0.248 3.923 4.170 0.001 0.000 0.237 107 I C 2.293 178.267 176.117 -0.239 0.000 1.059 107 I CA 1.614 62.807 61.300 -0.178 0.000 1.317 107 I CB -1.275 36.506 38.000 -0.365 0.000 1.037 107 I HN -0.028 nan 8.210 nan 0.000 0.398 108 F N 1.231 121.233 119.950 0.085 0.000 2.502 108 F HA -0.126 4.401 4.527 0.001 0.000 0.298 108 F C 2.683 178.533 175.800 0.084 0.000 1.111 108 F CA 1.341 59.401 58.000 0.099 0.000 1.445 108 F CB -1.077 37.974 39.000 0.084 0.000 1.081 108 F HN 0.199 nan 8.300 nan 0.000 0.558 109 T N -2.473 112.186 114.554 0.175 0.000 2.851 109 T HA -0.158 4.193 4.350 0.001 0.000 0.262 109 T C 1.814 176.575 174.700 0.101 0.000 1.043 109 T CA 1.214 63.383 62.100 0.115 0.000 1.140 109 T CB -0.424 68.490 68.868 0.076 0.000 0.872 109 T HN 0.383 nan 8.240 nan 0.000 0.446 110 E N 1.112 121.360 120.200 0.079 0.000 2.072 110 E HA -0.160 4.191 4.350 0.001 0.000 0.191 110 E C 2.471 179.153 176.600 0.137 0.000 0.985 110 E CA 0.873 57.319 56.400 0.077 0.000 0.801 110 E CB -0.091 29.632 29.700 0.037 0.000 0.750 110 E HN 0.638 nan 8.360 nan 0.000 0.452 111 Q N -0.531 119.364 119.800 0.157 0.000 2.119 111 Q HA -0.068 4.273 4.340 0.001 0.000 0.201 111 Q C 2.181 178.347 176.000 0.276 0.000 0.972 111 Q CA 1.061 57.060 55.803 0.327 0.000 0.847 111 Q CB -0.065 28.837 28.738 0.274 0.000 0.903 111 Q HN 0.349 nan 8.270 nan 0.000 0.433 112 G N 1.089 110.028 108.800 0.232 0.000 2.402 112 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 112 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 112 G C 1.436 176.445 174.900 0.182 0.000 1.162 112 G CA 0.294 45.535 45.100 0.235 0.000 0.777 112 G HN 0.159 nan 8.290 nan 0.000 0.539 113 R N 0.394 120.984 120.500 0.149 0.000 2.081 113 R HA 0.018 4.358 4.340 0.001 0.000 0.235 113 R C 3.026 179.415 176.300 0.148 0.000 1.131 113 R CA 1.099 57.272 56.100 0.122 0.000 0.960 113 R CB -0.358 29.998 30.300 0.094 0.000 0.856 113 R HN 0.359 nan 8.270 nan 0.000 0.436 114 A N 1.311 124.255 122.820 0.208 0.000 1.902 114 A HA -0.130 4.191 4.320 0.001 0.000 0.217 114 A C 2.205 179.956 177.584 0.278 0.000 1.181 114 A CA 1.098 53.298 52.037 0.272 0.000 0.623 114 A CB -0.533 18.712 19.000 0.409 0.000 0.818 114 A HN 0.161 nan 8.150 nan 0.000 0.443 115 L N -0.696 120.644 121.223 0.195 0.000 2.012 115 L HA -0.231 4.110 4.340 0.001 0.000 0.210 115 L C 3.091 180.012 176.870 0.085 0.000 1.073 115 L CA 1.271 56.119 54.840 0.013 0.000 0.748 115 L CB -0.565 41.410 42.059 -0.139 0.000 0.891 115 L HN 0.431 nan 8.230 nan 0.000 0.431 116 A N -0.489 122.407 122.820 0.128 0.000 1.972 116 A HA -0.251 4.070 4.320 0.001 0.000 0.219 116 A C 2.278 179.913 177.584 0.086 0.000 1.169 116 A CA 1.936 54.041 52.037 0.113 0.000 0.635 116 A CB -0.447 18.620 19.000 0.112 0.000 0.810 116 A HN 0.553 nan 8.150 nan 0.000 0.446 117 E N -0.224 120.032 120.200 0.094 0.000 2.086 117 E HA -0.067 4.284 4.350 0.001 0.000 0.190 117 E C 1.603 178.247 176.600 0.073 0.000 0.975 117 E CA 1.555 58.002 56.400 0.078 0.000 0.813 117 E CB 0.051 29.799 29.700 0.079 0.000 0.768 117 E HN 0.524 nan 8.360 nan 0.000 0.457 118 V N -2.490 117.482 119.914 0.096 0.000 3.612 118 V HA 0.523 4.644 4.120 0.001 0.000 0.268 118 V C 0.885 177.026 176.094 0.078 0.000 1.365 118 V CA 0.024 62.377 62.300 0.087 0.000 1.044 118 V CB 0.173 32.058 31.823 0.105 0.000 0.820 118 V HN 0.241 nan 8.190 nan 0.000 0.444 119 A N 1.298 124.163 122.820 0.075 0.000 2.280 119 A HA 0.522 4.843 4.320 0.001 0.000 0.268 119 A C 0.437 178.016 177.584 -0.008 0.000 1.111 119 A CA -0.435 51.619 52.037 0.028 0.000 0.814 119 A CB 0.169 19.150 19.000 -0.032 0.000 1.093 119 A HN 0.329 nan 8.150 nan 0.000 0.498 120 K N 0.518 120.890 120.400 -0.046 0.000 2.355 120 K HA 0.061 4.382 4.320 0.001 0.000 0.270 120 K C 0.800 177.365 176.600 -0.059 0.000 1.003 120 K CA -0.321 55.929 56.287 -0.061 0.000 0.957 120 K CB 0.568 33.005 32.500 -0.105 0.000 0.939 120 K HN 0.540 nan 8.250 nan 0.000 0.482 121 K N 1.216 121.592 120.400 -0.039 0.000 2.147 121 K HA -0.173 4.148 4.320 0.001 0.000 0.205 121 K C 0.877 177.454 176.600 -0.038 0.000 1.049 121 K CA 1.366 57.641 56.287 -0.020 0.000 0.936 121 K CB -0.014 32.480 32.500 -0.010 0.000 0.722 121 K HN 0.556 nan 8.250 nan 0.000 0.446 122 D N 0.757 121.107 120.400 -0.082 0.000 2.460 122 D HA -0.010 4.631 4.640 0.001 0.000 0.229 122 D C -0.608 175.568 176.300 -0.205 0.000 1.170 122 D CA -0.183 53.748 54.000 -0.115 0.000 0.827 122 D CB 0.185 40.912 40.800 -0.121 0.000 0.973 122 D HN -0.235 nan 8.370 nan 0.000 0.496 123 V N 1.361 121.151 119.914 -0.206 0.000 2.694 123 V HA 0.044 4.165 4.120 0.001 0.000 0.306 123 V C -0.239 175.648 176.094 -0.345 0.000 1.054 123 V CA 0.086 62.202 62.300 -0.307 0.000 1.161 123 V CB 0.517 32.186 31.823 -0.256 0.000 0.916 123 V HN 0.022 nan 8.190 nan 0.000 0.490 124 K N 6.325 126.438 120.400 -0.478 0.000 2.253 124 K HA 0.474 4.795 4.320 0.001 0.000 0.277 124 K C -0.828 175.643 176.600 -0.215 0.000 1.053 124 K CA -0.298 55.714 56.287 -0.459 0.000 0.892 124 K CB 1.516 33.448 32.500 -0.947 0.000 1.102 124 K HN 0.525 nan 8.250 nan 0.000 0.469 125 V N 4.105 123.974 119.914 -0.074 0.000 2.435 125 V HA 0.414 4.535 4.120 0.001 0.000 0.290 125 V C -0.507 175.697 176.094 0.183 0.000 1.030 125 V CA -1.107 61.130 62.300 -0.106 0.000 0.881 125 V CB 1.608 33.069 31.823 -0.604 0.000 0.983 125 V HN 0.542 nan 8.190 nan 0.000 0.445 126 L N 6.112 127.410 121.223 0.126 0.000 2.376 126 L HA 0.688 5.029 4.340 0.001 0.000 0.275 126 L C -0.654 176.224 176.870 0.014 0.000 0.987 126 L CA -0.089 54.778 54.840 0.046 0.000 0.828 126 L CB 1.889 43.917 42.059 -0.051 0.000 1.249 126 L HN 0.428 nan 8.230 nan 0.000 0.409 127 V N 6.493 126.413 119.914 0.011 0.000 2.383 127 V HA 0.316 4.437 4.120 0.001 0.000 0.275 127 V C 0.713 176.794 176.094 -0.021 0.000 1.036 127 V CA -0.252 62.082 62.300 0.057 0.000 0.889 127 V CB 1.268 33.126 31.823 0.059 0.000 0.985 127 V HN 0.757 nan 8.190 nan 0.000 0.459 128 V N 3.614 123.540 119.914 0.021 0.000 2.908 128 V HA 0.244 4.364 4.120 0.001 0.000 0.240 128 V C 1.585 177.696 176.094 0.029 0.000 1.117 128 V CA 0.921 63.208 62.300 -0.023 0.000 1.133 128 V CB -0.003 31.815 31.823 -0.010 0.000 0.857 128 V HN 0.925 nan 8.190 nan 0.000 0.478 129 G N 2.094 110.966 108.800 0.120 0.000 2.305 129 G HA2 0.041 4.002 3.960 0.001 0.000 0.243 129 G HA3 0.041 4.002 3.960 0.001 0.000 0.243 129 G C -0.137 174.831 174.900 0.114 0.000 1.288 129 G CA -0.023 45.177 45.100 0.167 0.000 0.901 129 G HN 0.313 nan 8.290 nan 0.000 0.516 130 N N 2.225 120.991 118.700 0.110 0.000 2.513 130 N HA 0.274 5.015 4.740 0.001 0.000 0.274 130 N C -2.287 173.258 175.510 0.059 0.000 1.189 130 N CA -1.122 51.978 53.050 0.082 0.000 0.975 130 N CB 1.645 40.196 38.487 0.107 0.000 1.157 130 N HN 0.298 nan 8.380 nan 0.000 0.465 131 P HA 0.106 nan 4.420 nan 0.000 0.279 131 P C 0.171 177.438 177.300 -0.054 0.000 1.318 131 P CA -0.104 62.995 63.100 -0.002 0.000 0.819 131 P CB 0.515 32.205 31.700 -0.017 0.000 0.927 132 A N 5.837 128.658 122.820 0.001 0.000 1.881 132 A HA -0.326 3.995 4.320 0.001 0.000 0.219 132 A C 1.949 179.490 177.584 -0.072 0.000 1.215 132 A CA 2.578 54.587 52.037 -0.048 0.000 0.648 132 A CB -1.602 17.383 19.000 -0.025 0.000 0.832 132 A HN 0.457 nan 8.150 nan 0.000 0.455 133 N N -0.716 117.972 118.700 -0.020 0.000 2.069 133 N HA -0.096 4.645 4.740 0.001 0.000 0.191 133 N C 1.664 177.158 175.510 -0.027 0.000 1.031 133 N CA 2.076 55.123 53.050 -0.005 0.000 0.852 133 N CB -0.755 37.739 38.487 0.012 0.000 1.018 133 N HN 0.516 nan 8.380 nan 0.000 0.423 134 T N 0.643 115.161 114.554 -0.061 0.000 2.904 134 T HA 0.020 4.371 4.350 0.001 0.000 0.267 134 T C 1.352 175.944 174.700 -0.180 0.000 1.059 134 T CA 0.679 62.728 62.100 -0.085 0.000 1.137 134 T CB -0.187 68.643 68.868 -0.063 0.000 0.879 134 T HN 0.235 nan 8.240 nan 0.000 0.467 135 N N 1.538 120.041 118.700 -0.330 0.000 2.244 135 N HA 0.054 4.795 4.740 0.001 0.000 0.183 135 N C 2.062 177.272 175.510 -0.500 0.000 1.016 135 N CA 1.063 53.664 53.050 -0.749 0.000 0.866 135 N CB -0.418 37.150 38.487 -1.532 0.000 0.980 135 N HN 0.411 nan 8.380 nan 0.000 0.430 136 A N 0.999 123.691 122.820 -0.212 0.000 1.898 136 A HA -0.077 4.244 4.320 0.001 0.000 0.216 136 A C 2.216 179.858 177.584 0.096 0.000 1.181 136 A CA 0.875 52.950 52.037 0.062 0.000 0.620 136 A CB -0.672 18.410 19.000 0.137 0.000 0.819 136 A HN 0.231 nan 8.150 nan 0.000 0.442 137 L N 0.138 121.344 121.223 -0.029 0.000 2.017 137 L HA -0.135 4.206 4.340 0.001 0.000 0.208 137 L C 2.238 178.858 176.870 -0.417 0.000 1.073 137 L CA 1.884 56.573 54.840 -0.251 0.000 0.745 137 L CB -0.484 41.485 42.059 -0.150 0.000 0.894 137 L HN 0.437 nan 8.230 nan 0.000 0.432 138 I N -0.380 120.065 120.570 -0.209 0.000 2.208 138 I HA -0.335 3.836 4.170 0.001 0.000 0.245 138 I C 2.600 178.672 176.117 -0.076 0.000 1.097 138 I CA 1.254 62.479 61.300 -0.125 0.000 1.363 138 I CB -0.706 37.289 38.000 -0.007 0.000 1.051 138 I HN 0.410 nan 8.210 nan 0.000 0.413 139 A N 1.062 123.901 122.820 0.031 0.000 1.845 139 A HA -0.274 4.047 4.320 0.001 0.000 0.215 139 A C 2.299 179.798 177.584 -0.141 0.000 1.195 139 A CA 2.119 54.249 52.037 0.156 0.000 0.616 139 A CB -1.230 18.046 19.000 0.459 0.000 0.832 139 A HN 0.621 nan 8.150 nan 0.000 0.443 140 Y N -0.375 119.599 120.300 -0.543 0.000 2.373 140 Y HA 0.077 4.628 4.550 0.002 0.000 0.293 140 Y C 1.824 177.457 175.900 -0.445 0.000 1.129 140 Y CA 1.566 59.030 58.100 -1.061 0.000 1.226 140 Y CB -0.500 37.302 38.460 -1.097 0.000 1.000 140 Y HN 0.120 nan 8.280 nan 0.000 0.549 141 K N 0.914 120.956 120.400 -0.598 0.000 2.148 141 K HA -0.052 4.269 4.320 0.001 0.000 0.204 141 K C 1.105 177.609 176.600 -0.161 0.000 1.050 141 K CA 1.253 57.303 56.287 -0.395 0.000 0.942 141 K CB -0.219 32.029 32.500 -0.420 0.000 0.724 141 K HN 0.398 nan 8.250 nan 0.000 0.446 142 N N -0.311 118.313 118.700 -0.126 0.000 2.313 142 N HA 0.090 4.831 4.740 0.001 0.000 0.207 142 N C -0.673 174.836 175.510 -0.002 0.000 1.141 142 N CA 0.319 53.348 53.050 -0.034 0.000 0.830 142 N CB 1.073 39.566 38.487 0.011 0.000 1.008 142 N HN 0.025 nan 8.380 nan 0.000 0.481 143 A N 1.404 124.199 122.820 -0.041 0.000 3.129 143 A HA 0.276 4.597 4.320 0.001 0.000 0.282 143 A C -2.417 175.177 177.584 0.016 0.000 0.948 143 A CA -0.975 51.071 52.037 0.014 0.000 1.027 143 A CB 0.418 19.448 19.000 0.049 0.000 1.123 143 A HN -0.064 nan 8.150 nan 0.000 0.485 144 P HA 0.283 nan 4.420 nan 0.000 0.268 144 P C 1.084 178.411 177.300 0.046 0.000 1.208 144 P CA 1.904 65.024 63.100 0.034 0.000 0.777 144 P CB 1.180 32.896 31.700 0.027 0.000 0.875 145 G N 1.413 110.241 108.800 0.046 0.000 3.079 145 G HA2 -0.223 3.738 3.960 0.001 0.000 0.214 145 G HA3 -0.223 3.738 3.960 0.001 0.000 0.214 145 G C 0.015 174.954 174.900 0.064 0.000 1.335 145 G CA -0.105 45.023 45.100 0.048 0.000 0.822 145 G HN 0.529 nan 8.290 nan 0.000 0.545 146 L N 1.953 123.235 121.223 0.098 0.000 2.453 146 L HA 0.266 4.607 4.340 0.001 0.000 0.272 146 L C 0.825 177.785 176.870 0.150 0.000 1.182 146 L CA -0.384 54.549 54.840 0.155 0.000 0.858 146 L CB 0.667 42.901 42.059 0.293 0.000 1.120 146 L HN 0.502 nan 8.230 nan 0.000 0.474 147 N N 6.058 124.838 118.700 0.133 0.000 2.414 147 N HA 0.002 4.743 4.740 0.001 0.000 0.268 147 N C -1.399 174.195 175.510 0.139 0.000 1.286 147 N CA -1.093 52.013 53.050 0.094 0.000 0.896 147 N CB 0.745 39.271 38.487 0.065 0.000 1.093 147 N HN 0.308 nan 8.380 nan 0.000 0.480 148 P HA -0.195 nan 4.420 nan 0.000 0.218 148 P C 0.768 178.010 177.300 -0.096 0.000 1.146 148 P CA 1.070 63.995 63.100 -0.291 0.000 0.813 148 P CB 0.256 31.549 31.700 -0.677 0.000 0.778 149 R N -0.452 120.054 120.500 0.010 0.000 2.285 149 R HA 0.012 4.353 4.340 0.001 0.000 0.213 149 R C 1.234 177.720 176.300 0.310 0.000 1.068 149 R CA 0.518 56.693 56.100 0.125 0.000 1.004 149 R CB -0.745 29.560 30.300 0.009 0.000 0.873 149 R HN 0.262 nan 8.270 nan 0.000 0.467 150 N N -0.331 118.580 118.700 0.352 0.000 2.398 150 N HA 0.007 4.748 4.740 0.001 0.000 0.188 150 N C -0.645 175.110 175.510 0.407 0.000 1.122 150 N CA 0.319 53.629 53.050 0.433 0.000 0.866 150 N CB 0.219 38.836 38.487 0.217 0.000 0.970 150 N HN -0.028 nan 8.380 nan 0.000 0.462 151 F N 0.614 120.699 119.950 0.226 0.000 2.411 151 F HA 0.344 4.872 4.527 0.002 0.000 0.352 151 F C 0.925 176.816 175.800 0.151 0.000 1.123 151 F CA -0.809 57.315 58.000 0.207 0.000 1.044 151 F CB 1.385 40.499 39.000 0.190 0.000 1.135 151 F HN -0.233 nan 8.300 nan 0.000 0.461 152 T N 0.202 114.907 114.554 0.251 0.000 2.883 152 T HA 0.942 5.292 4.350 0.001 0.000 0.296 152 T C -0.859 173.877 174.700 0.060 0.000 1.117 152 T CA -0.981 61.173 62.100 0.090 0.000 1.006 152 T CB 1.922 70.739 68.868 -0.084 0.000 1.191 152 T HN 0.722 nan 8.240 nan 0.000 0.508 153 A N 1.521 124.344 122.820 0.005 0.000 2.384 153 A HA 0.802 5.123 4.320 0.001 0.000 0.312 153 A C -0.495 177.021 177.584 -0.114 0.000 1.113 153 A CA -1.092 50.915 52.037 -0.050 0.000 0.779 153 A CB 1.640 20.629 19.000 -0.018 0.000 1.307 153 A HN 1.030 nan 8.150 nan 0.000 0.436 154 M N 2.244 121.731 119.600 -0.188 0.000 2.113 154 M HA 0.335 4.815 4.480 0.001 0.000 0.352 154 M C 0.446 176.613 176.300 -0.221 0.000 1.170 154 M CA 0.134 55.310 55.300 -0.207 0.000 1.053 154 M CB 0.822 33.264 32.600 -0.263 0.000 1.601 154 M HN 0.805 nan 8.290 nan 0.000 0.459 155 T N -0.198 114.300 114.554 -0.094 0.000 3.091 155 T HA 0.191 4.542 4.350 0.001 0.000 0.277 155 T C 1.221 175.928 174.700 0.012 0.000 0.996 155 T CA -0.427 61.645 62.100 -0.047 0.000 0.897 155 T CB -0.013 68.847 68.868 -0.014 0.000 1.109 155 T HN 0.701 nan 8.240 nan 0.000 0.534 156 R N 1.216 121.721 120.500 0.008 0.000 2.152 156 R HA 0.147 4.488 4.340 0.001 0.000 0.232 156 R C 1.903 178.256 176.300 0.089 0.000 1.117 156 R CA 0.867 56.992 56.100 0.042 0.000 0.981 156 R CB -1.184 29.145 30.300 0.048 0.000 0.870 156 R HN 0.426 nan 8.270 nan 0.000 0.451 157 L N 0.438 121.682 121.223 0.035 0.000 2.056 157 L HA -0.084 4.257 4.340 0.001 0.000 0.207 157 L C 1.190 178.110 176.870 0.083 0.000 1.078 157 L CA 1.974 56.845 54.840 0.052 0.000 0.749 157 L CB -0.583 41.490 42.059 0.023 0.000 0.901 157 L HN 0.169 nan 8.230 nan 0.000 0.433 158 D N -1.483 118.980 120.400 0.104 0.000 2.117 158 D HA -0.264 4.377 4.640 0.001 0.000 0.197 158 D C 1.958 178.307 176.300 0.081 0.000 0.987 158 D CA 1.743 55.797 54.000 0.091 0.000 0.829 158 D CB -0.210 40.661 40.800 0.118 0.000 0.961 158 D HN 0.579 nan 8.370 nan 0.000 0.460 159 H N 1.254 120.334 119.070 0.016 0.000 2.290 159 H HA -0.098 4.459 4.556 0.002 0.000 0.298 159 H C 1.767 177.113 175.328 0.031 0.000 1.087 159 H CA 2.043 58.104 56.048 0.022 0.000 1.291 159 H CB 0.100 29.870 29.762 0.015 0.000 1.369 159 H HN -0.058 nan 8.280 nan 0.000 0.492 160 N N 0.237 119.032 118.700 0.158 0.000 2.166 160 N HA -0.100 4.641 4.740 0.001 0.000 0.186 160 N C 1.978 177.503 175.510 0.025 0.000 1.019 160 N CA 1.091 54.192 53.050 0.086 0.000 0.856 160 N CB -0.247 38.303 38.487 0.105 0.000 0.993 160 N HN 0.394 nan 8.380 nan 0.000 0.426 161 R N 0.460 120.972 120.500 0.020 0.000 2.096 161 R HA 0.026 4.367 4.340 0.001 0.000 0.235 161 R C 2.108 178.393 176.300 -0.026 0.000 1.127 161 R CA 1.272 57.369 56.100 -0.005 0.000 0.968 161 R CB -0.234 30.053 30.300 -0.022 0.000 0.861 161 R HN 0.195 nan 8.270 nan 0.000 0.440 162 A N 1.368 124.162 122.820 -0.043 0.000 1.898 162 A HA -0.153 4.168 4.320 0.001 0.000 0.216 162 A C 1.839 179.520 177.584 0.162 0.000 1.181 162 A CA 1.223 53.276 52.037 0.026 0.000 0.620 162 A CB -0.202 18.836 19.000 0.063 0.000 0.819 162 A HN 0.170 nan 8.150 nan 0.000 0.442 163 K N -0.191 120.212 120.400 0.004 0.000 2.097 163 K HA -0.080 4.241 4.320 0.001 0.000 0.206 163 K C 2.302 178.931 176.600 0.049 0.000 1.049 163 K CA 1.093 57.374 56.287 -0.010 0.000 0.933 163 K CB -0.334 32.116 32.500 -0.083 0.000 0.717 163 K HN 0.442 nan 8.250 nan 0.000 0.442 164 A N 1.580 124.431 122.820 0.052 0.000 1.877 164 A HA -0.196 4.125 4.320 0.001 0.000 0.216 164 A C 2.140 179.790 177.584 0.109 0.000 1.186 164 A CA 1.281 53.354 52.037 0.060 0.000 0.620 164 A CB -0.319 18.707 19.000 0.044 0.000 0.822 164 A HN 0.199 nan 8.150 nan 0.000 0.443 165 Q N -0.974 118.928 119.800 0.169 0.000 2.124 165 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 165 Q C 2.090 178.326 176.000 0.394 0.000 0.977 165 Q CA 1.322 57.297 55.803 0.286 0.000 0.850 165 Q CB -0.606 28.310 28.738 0.296 0.000 0.901 165 Q HN 0.579 nan 8.270 nan 0.000 0.429 166 L N 0.622 122.064 121.223 0.365 0.000 2.056 166 L HA -0.038 4.303 4.340 0.001 0.000 0.207 166 L C 2.106 178.998 176.870 0.037 0.000 1.078 166 L CA 1.910 56.859 54.840 0.182 0.000 0.749 166 L CB -0.849 41.226 42.059 0.028 0.000 0.901 166 L HN 0.111 nan 8.230 nan 0.000 0.433 167 A N -0.435 122.409 122.820 0.040 0.000 1.877 167 A HA -0.271 4.050 4.320 0.001 0.000 0.216 167 A C 2.456 180.039 177.584 -0.002 0.000 1.186 167 A CA 2.004 54.040 52.037 -0.002 0.000 0.620 167 A CB -0.641 18.362 19.000 0.005 0.000 0.822 167 A HN 0.497 nan 8.150 nan 0.000 0.443 168 K N -0.289 120.135 120.400 0.040 0.000 2.026 168 K HA -0.238 4.083 4.320 0.001 0.000 0.208 168 K C 2.134 178.734 176.600 0.001 0.000 1.048 168 K CA 1.940 58.249 56.287 0.036 0.000 0.929 168 K CB -0.149 32.398 32.500 0.079 0.000 0.713 168 K HN 0.261 nan 8.250 nan 0.000 0.439 169 K N 0.575 120.972 120.400 -0.003 0.000 2.057 169 K HA -0.101 4.220 4.320 0.001 0.000 0.207 169 K C 1.802 178.253 176.600 -0.248 0.000 1.049 169 K CA 2.296 58.477 56.287 -0.176 0.000 0.931 169 K CB -0.573 31.664 32.500 -0.437 0.000 0.714 169 K HN 0.387 nan 8.250 nan 0.000 0.440 170 T N -3.324 111.107 114.554 -0.205 0.000 3.129 170 T HA 0.184 4.535 4.350 0.001 0.000 0.251 170 T C 1.235 175.862 174.700 -0.121 0.000 1.117 170 T CA 0.391 62.379 62.100 -0.186 0.000 1.034 170 T CB -0.303 68.460 68.868 -0.175 0.000 0.968 170 T HN 0.388 nan 8.240 nan 0.000 0.526 171 G N 1.875 110.621 108.800 -0.089 0.000 2.198 171 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 171 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 171 G C 0.169 175.036 174.900 -0.054 0.000 1.025 171 G CA 0.572 45.634 45.100 -0.062 0.000 0.769 171 G HN 1.183 nan 8.290 nan 0.000 0.507 172 T N -2.413 112.108 114.554 -0.055 0.000 2.942 172 T HA 0.749 5.100 4.350 0.001 0.000 0.289 172 T C 0.798 175.476 174.700 -0.036 0.000 1.044 172 T CA 0.038 62.109 62.100 -0.048 0.000 1.023 172 T CB 2.132 70.963 68.868 -0.060 0.000 1.123 172 T HN 1.443 nan 8.240 nan 0.000 0.512 173 G N 0.117 108.898 108.800 -0.031 0.000 2.398 173 G HA2 0.337 4.298 3.960 0.001 0.000 0.246 173 G HA3 0.337 4.298 3.960 0.001 0.000 0.246 173 G C 1.009 175.894 174.900 -0.024 0.000 1.289 173 G CA -0.382 44.704 45.100 -0.023 0.000 0.869 173 G HN 0.803 nan 8.290 nan 0.000 0.543 174 V N 1.863 121.768 119.914 -0.015 0.000 2.594 174 V HA -0.128 3.993 4.120 0.001 0.000 0.253 174 V C 2.448 178.531 176.094 -0.019 0.000 1.069 174 V CA 2.492 64.783 62.300 -0.014 0.000 1.082 174 V CB -0.354 31.469 31.823 -0.000 0.000 0.680 174 V HN 0.923 nan 8.190 nan 0.000 0.469 175 D N -0.745 119.645 120.400 -0.017 0.000 2.350 175 D HA -0.186 4.455 4.640 0.001 0.000 0.216 175 D C 1.714 177.996 176.300 -0.031 0.000 0.968 175 D CA 0.548 54.537 54.000 -0.019 0.000 0.894 175 D CB -0.355 40.437 40.800 -0.014 0.000 0.909 175 D HN 0.377 nan 8.370 nan 0.000 0.520 176 R N 0.143 120.621 120.500 -0.038 0.000 2.317 176 R HA 0.186 4.527 4.340 0.001 0.000 0.208 176 R C 0.385 176.646 176.300 -0.066 0.000 0.914 176 R CA -0.244 55.827 56.100 -0.049 0.000 1.060 176 R CB 0.442 30.713 30.300 -0.048 0.000 1.015 176 R HN 0.240 nan 8.270 nan 0.000 0.498 177 I N 2.518 123.048 120.570 -0.066 0.000 2.312 177 I HA 0.220 4.391 4.170 0.001 0.000 0.291 177 I C 0.469 176.521 176.117 -0.109 0.000 1.031 177 I CA -0.075 61.172 61.300 -0.088 0.000 1.293 177 I CB 0.609 38.563 38.000 -0.076 0.000 1.403 177 I HN -0.146 nan 8.210 nan 0.000 0.484 178 R N 5.108 125.517 120.500 -0.152 0.000 2.867 178 R HA 0.573 4.914 4.340 0.001 0.000 0.268 178 R C -0.152 175.944 176.300 -0.340 0.000 1.014 178 R CA -1.061 54.909 56.100 -0.217 0.000 0.946 178 R CB 1.769 31.943 30.300 -0.210 0.000 1.208 178 R HN 0.418 nan 8.270 nan 0.000 0.477 179 R N 0.113 120.258 120.500 -0.591 0.000 3.422 179 R HA -0.191 4.150 4.340 0.001 0.000 0.267 179 R C -0.233 175.858 176.300 -0.348 0.000 1.074 179 R CA 0.386 55.833 56.100 -1.088 0.000 0.718 179 R CB -1.473 28.112 30.300 -1.191 0.000 1.157 179 R HN 0.433 nan 8.270 nan 0.000 0.440 180 M N 0.317 119.827 119.600 -0.149 0.000 2.250 180 M HA 0.237 4.718 4.480 0.001 0.000 0.344 180 M C -0.217 176.254 176.300 0.286 0.000 1.150 180 M CA 0.756 56.041 55.300 -0.026 0.000 1.147 180 M CB 1.474 33.872 32.600 -0.337 0.000 1.498 180 M HN 0.115 nan 8.290 nan 0.000 0.461 181 T N 3.700 118.394 114.554 0.234 0.000 2.952 181 T HA 0.663 5.014 4.350 0.001 0.000 0.305 181 T C -1.488 173.227 174.700 0.024 0.000 1.064 181 T CA -0.645 61.557 62.100 0.171 0.000 1.008 181 T CB 1.521 70.423 68.868 0.057 0.000 1.078 181 T HN 0.468 nan 8.240 nan 0.000 0.459 182 V N 3.151 123.045 119.914 -0.033 0.000 2.407 182 V HA 0.486 4.607 4.120 0.001 0.000 0.291 182 V C -1.150 174.888 176.094 -0.094 0.000 1.018 182 V CA -0.923 61.374 62.300 -0.005 0.000 0.842 182 V CB 1.079 32.937 31.823 0.059 0.000 0.996 182 V HN 0.838 nan 8.190 nan 0.000 0.426 183 W N 3.248 124.530 121.300 -0.030 0.000 2.448 183 W HA 0.751 5.411 4.660 0.001 0.000 0.339 183 W C 0.972 177.249 176.519 -0.403 0.000 1.124 183 W CA 0.971 58.249 57.345 -0.112 0.000 1.262 183 W CB 1.165 30.740 29.460 0.191 0.000 1.251 183 W HN 1.031 nan 8.180 nan 0.000 0.597 184 G N 1.609 109.832 108.800 -0.962 0.000 2.498 184 G HA2 -0.300 3.661 3.960 0.001 0.000 0.251 184 G HA3 -0.300 3.661 3.960 0.001 0.000 0.251 184 G C -0.488 174.062 174.900 -0.585 0.000 1.170 184 G CA -0.288 44.043 45.100 -1.282 0.000 0.944 184 G HN 0.647 nan 8.290 nan 0.000 0.567 185 N N 0.309 118.834 118.700 -0.292 0.000 2.524 185 N HA 0.453 5.194 4.740 0.001 0.000 0.283 185 N C -0.048 175.437 175.510 -0.043 0.000 1.142 185 N CA -0.179 52.799 53.050 -0.120 0.000 0.984 185 N CB 0.846 39.293 38.487 -0.068 0.000 1.155 185 N HN 0.793 nan 8.380 nan 0.000 0.467 186 H N 1.394 120.414 119.070 -0.082 0.000 3.118 186 H HA 0.378 4.935 4.556 0.001 0.000 0.266 186 H C -0.628 174.675 175.328 -0.041 0.000 1.465 186 H CA 0.176 56.191 56.048 -0.056 0.000 1.460 186 H CB -0.600 29.134 29.762 -0.046 0.000 1.661 186 H HN 0.536 nan 8.280 nan 0.000 0.516 187 S N 0.967 116.502 115.700 -0.274 0.000 2.724 187 S HA 0.133 4.604 4.470 0.001 0.000 0.278 187 S C 1.024 175.522 174.600 -0.170 0.000 1.190 187 S CA -0.310 57.744 58.200 -0.242 0.000 0.860 187 S CB 0.268 63.392 63.200 -0.126 0.000 1.206 187 S HN 0.416 nan 8.310 nan 0.000 0.507 188 S N 0.187 115.813 115.700 -0.122 0.000 2.474 188 S HA -0.059 4.412 4.470 0.001 0.000 0.235 188 S C 1.546 176.112 174.600 -0.057 0.000 0.997 188 S CA 1.490 59.638 58.200 -0.087 0.000 0.949 188 S CB -1.364 61.793 63.200 -0.071 0.000 0.766 188 S HN 1.353 nan 8.310 nan 0.000 0.517 189 T N 0.509 115.033 114.554 -0.050 0.000 3.129 189 T HA 0.330 4.681 4.350 0.001 0.000 0.251 189 T C 0.727 175.436 174.700 0.014 0.000 1.117 189 T CA -0.390 61.695 62.100 -0.025 0.000 1.034 189 T CB -0.912 67.938 68.868 -0.030 0.000 0.968 189 T HN 0.662 nan 8.240 nan 0.000 0.526 190 M N 0.786 120.388 119.600 0.004 0.000 2.245 190 M HA 0.368 4.849 4.480 0.001 0.000 0.335 190 M C -0.530 175.877 176.300 0.178 0.000 1.155 190 M CA -0.280 55.050 55.300 0.049 0.000 1.055 190 M CB -0.197 32.408 32.600 0.009 0.000 1.670 190 M HN 0.071 nan 8.290 nan 0.000 0.447 191 F N 6.167 126.167 119.950 0.083 0.000 2.366 191 F HA 0.635 5.163 4.527 0.001 0.000 0.366 191 F C -2.615 173.381 175.800 0.327 0.000 1.096 191 F CA -3.125 54.984 58.000 0.182 0.000 1.060 191 F CB 1.289 40.397 39.000 0.179 0.000 1.282 191 F HN 0.433 nan 8.300 nan 0.000 0.450 192 P HA 0.103 nan 4.420 nan 0.000 0.286 192 P C -0.938 176.220 177.300 -0.236 0.000 1.321 192 P CA -0.056 63.004 63.100 -0.067 0.000 0.790 192 P CB 1.197 32.961 31.700 0.108 0.000 0.897 193 D N 3.698 123.941 120.400 -0.263 0.000 2.313 193 D HA 0.126 4.767 4.640 0.001 0.000 0.239 193 D C 0.412 176.706 176.300 -0.010 0.000 1.142 193 D CA -0.328 53.626 54.000 -0.078 0.000 0.847 193 D CB 0.831 41.875 40.800 0.407 0.000 1.082 193 D HN 0.069 nan 8.370 nan 0.000 0.480 194 L N 4.115 125.144 121.223 -0.325 0.000 2.693 194 L HA 0.210 4.551 4.340 0.001 0.000 0.235 194 L C 1.411 178.008 176.870 -0.455 0.000 1.127 194 L CA 0.073 54.552 54.840 -0.602 0.000 0.914 194 L CB -0.322 40.941 42.059 -1.327 0.000 1.193 194 L HN 0.378 nan 8.230 nan 0.000 0.502 195 F N -0.725 119.179 119.950 -0.077 0.000 2.333 195 F HA -0.131 4.397 4.527 0.001 0.000 0.300 195 F C 2.073 177.687 175.800 -0.310 0.000 1.083 195 F CA 1.236 59.128 58.000 -0.180 0.000 1.395 195 F CB -0.296 38.605 39.000 -0.165 0.000 1.056 195 F HN 0.267 nan 8.300 nan 0.000 0.529 196 H N -1.826 117.426 119.070 0.305 0.000 3.058 196 H HA 0.502 5.059 4.556 0.001 0.000 0.266 196 H C 0.789 176.182 175.328 0.108 0.000 1.135 196 H CA 0.236 56.457 56.048 0.289 0.000 1.174 196 H CB -0.060 30.023 29.762 0.535 0.000 1.581 196 H HN 0.052 nan 8.280 nan 0.000 0.553 197 A N 1.502 124.371 122.820 0.081 0.000 2.371 197 A HA 0.339 4.660 4.320 0.001 0.000 0.257 197 A C 0.179 177.699 177.584 -0.105 0.000 1.089 197 A CA -0.107 51.887 52.037 -0.073 0.000 0.794 197 A CB 0.762 19.682 19.000 -0.133 0.000 1.029 197 A HN 0.299 nan 8.150 nan 0.000 0.488 198 E N 0.269 120.387 120.200 -0.136 0.000 2.288 198 E HA 0.516 4.867 4.350 0.001 0.000 0.268 198 E C -1.599 174.929 176.600 -0.120 0.000 0.885 198 E CA -0.850 55.481 56.400 -0.115 0.000 0.767 198 E CB 2.353 31.993 29.700 -0.100 0.000 1.220 198 E HN 0.298 nan 8.360 nan 0.000 0.427 199 V N 3.343 123.192 119.914 -0.108 0.000 2.304 199 V HA 0.178 4.299 4.120 0.001 0.000 0.278 199 V C -0.009 176.036 176.094 -0.082 0.000 1.018 199 V CA -0.464 61.775 62.300 -0.101 0.000 0.814 199 V CB 0.655 32.409 31.823 -0.115 0.000 1.021 199 V HN 0.787 nan 8.190 nan 0.000 0.440 206 R N 0.951 121.417 120.500 -0.056 0.000 2.589 206 R HA 0.580 4.921 4.340 0.001 0.000 0.293 206 R C -2.925 173.337 176.300 -0.063 0.000 0.963 206 R CA -1.936 54.133 56.100 -0.052 0.000 0.905 206 R CB 1.929 32.195 30.300 -0.057 0.000 1.144 206 R HN -0.146 nan 8.270 nan 0.000 0.459 207 P HA -0.037 nan 4.420 nan 0.000 0.261 207 P C -0.156 177.084 177.300 -0.099 0.000 1.183 207 P CA 0.423 63.490 63.100 -0.054 0.000 0.761 207 P CB 0.985 32.671 31.700 -0.023 0.000 0.785 208 A N 4.344 127.079 122.820 -0.141 0.000 1.892 208 A HA -0.196 4.125 4.320 0.001 0.000 0.218 208 A C 1.655 179.109 177.584 -0.215 0.000 1.188 208 A CA 1.719 53.633 52.037 -0.205 0.000 0.631 208 A CB -1.406 17.423 19.000 -0.286 0.000 0.822 208 A HN 0.485 nan 8.150 nan 0.000 0.447 209 L N 0.007 121.108 121.223 -0.205 0.000 2.633 209 L HA -0.054 4.287 4.340 0.001 0.000 0.235 209 L C 1.882 178.693 176.870 -0.099 0.000 1.163 209 L CA 1.299 56.040 54.840 -0.166 0.000 0.859 209 L CB -0.673 41.309 42.059 -0.128 0.000 0.973 209 L HN 0.469 nan 8.230 nan 0.000 0.451 210 E N -1.323 118.819 120.200 -0.096 0.000 2.447 210 E HA 0.069 4.420 4.350 0.001 0.000 0.195 210 E C 1.780 178.324 176.600 -0.093 0.000 1.028 210 E CA 0.193 56.550 56.400 -0.072 0.000 0.876 210 E CB 0.269 29.935 29.700 -0.056 0.000 0.885 210 E HN 0.464 nan 8.360 nan 0.000 0.500 211 L N -0.107 121.037 121.223 -0.132 0.000 2.575 211 L HA 0.164 4.505 4.340 0.001 0.000 0.228 211 L C 0.705 177.446 176.870 -0.214 0.000 1.075 211 L CA -0.091 54.650 54.840 -0.164 0.000 0.867 211 L CB 0.807 42.757 42.059 -0.181 0.000 1.097 211 L HN -0.045 nan 8.230 nan 0.000 0.485 215 M N 0.076 119.751 119.600 0.124 0.000 2.202 215 M HA -0.064 4.417 4.480 0.001 0.000 0.262 215 M C 1.787 178.163 176.300 0.127 0.000 1.063 215 M CA 1.713 57.083 55.300 0.115 0.000 1.097 215 M CB -1.197 31.435 32.600 0.053 0.000 1.382 215 M HN 0.795 nan 8.290 nan 0.000 0.413 216 E N -0.833 119.452 120.200 0.142 0.000 2.051 216 E HA -0.255 4.096 4.350 0.001 0.000 0.192 216 E C 2.045 178.750 176.600 0.175 0.000 0.991 216 E CA 1.493 57.974 56.400 0.136 0.000 0.799 216 E CB -0.271 29.504 29.700 0.126 0.000 0.748 216 E HN 0.546 nan 8.360 nan 0.000 0.449 217 W N 0.464 121.808 121.300 0.074 0.000 2.355 217 W HA -0.277 4.384 4.660 0.002 0.000 0.309 217 W C 2.104 178.733 176.519 0.183 0.000 1.206 217 W CA 1.930 59.332 57.345 0.095 0.000 1.284 217 W CB -0.765 28.726 29.460 0.052 0.000 1.145 217 W HN 0.241 nan 8.180 nan 0.000 0.502 218 Y N 1.702 122.023 120.300 0.035 0.000 2.053 218 Y HA -0.299 4.252 4.550 0.001 0.000 0.277 218 Y C 2.381 178.230 175.900 -0.084 0.000 1.159 218 Y CA 2.598 60.604 58.100 -0.157 0.000 1.125 218 Y CB -1.278 37.092 38.460 -0.151 0.000 0.969 218 Y HN 0.256 nan 8.280 nan 0.000 0.492 219 E N -0.627 119.540 120.200 -0.055 0.000 2.072 219 E HA -0.154 4.197 4.350 0.001 0.000 0.190 219 E C 1.814 178.405 176.600 -0.015 0.000 0.982 219 E CA 1.127 57.507 56.400 -0.033 0.000 0.803 219 E CB 0.116 29.867 29.700 0.085 0.000 0.755 219 E HN 0.219 nan 8.360 nan 0.000 0.453 220 K N -0.250 120.134 120.400 -0.026 0.000 2.356 220 K HA 0.068 4.389 4.320 0.001 0.000 0.195 220 K C 1.715 178.256 176.600 -0.097 0.000 1.037 220 K CA 0.321 56.586 56.287 -0.037 0.000 1.014 220 K CB 0.819 33.322 32.500 0.005 0.000 0.815 220 K HN 0.098 nan 8.250 nan 0.000 0.507 221 V N -0.454 119.323 119.914 -0.228 0.000 2.948 221 V HA 0.018 4.139 4.120 0.001 0.000 0.234 221 V C 1.773 177.619 176.094 -0.414 0.000 1.205 221 V CA 0.204 62.305 62.300 -0.331 0.000 1.234 221 V CB -0.507 31.031 31.823 -0.475 0.000 1.020 221 V HN -0.001 nan 8.190 nan 0.000 0.491 222 F N 1.547 120.971 119.950 -0.875 0.000 2.046 222 F HA -0.187 4.341 4.527 0.002 0.000 0.297 222 F C 2.243 177.895 175.800 -0.246 0.000 1.123 222 F CA 1.984 59.580 58.000 -0.674 0.000 1.199 222 F CB -0.231 38.294 39.000 -0.791 0.000 0.972 222 F HN -0.009 nan 8.300 nan 0.000 0.474 223 I N 0.893 121.398 120.570 -0.107 0.000 2.127 223 I HA -0.214 3.957 4.170 0.001 0.000 0.241 223 I C -0.284 175.731 176.117 -0.170 0.000 1.075 223 I CA 1.699 62.927 61.300 -0.119 0.000 1.334 223 I CB -3.007 35.020 38.000 0.045 0.000 1.040 223 I HN 0.154 nan 8.210 nan 0.000 0.405 224 P HA -0.084 nan 4.420 nan 0.000 0.216 224 P C 1.806 179.026 177.300 -0.134 0.000 1.153 224 P CA 1.619 64.652 63.100 -0.112 0.000 0.848 224 P CB -0.108 31.541 31.700 -0.086 0.000 0.787 225 T N -0.865 113.585 114.554 -0.174 0.000 2.777 225 T HA -0.089 4.262 4.350 0.001 0.000 0.266 225 T C 1.833 176.423 174.700 -0.183 0.000 1.040 225 T CA 1.180 63.189 62.100 -0.152 0.000 1.141 225 T CB -0.998 67.788 68.868 -0.136 0.000 0.868 225 T HN -0.114 nan 8.240 nan 0.000 0.444 226 V N 1.740 121.472 119.914 -0.305 0.000 2.358 226 V HA -0.138 3.983 4.120 0.001 0.000 0.246 226 V C 2.903 178.895 176.094 -0.169 0.000 1.047 226 V CA 1.662 63.787 62.300 -0.291 0.000 1.035 226 V CB -1.183 30.354 31.823 -0.476 0.000 0.658 226 V HN 0.522 nan 8.190 nan 0.000 0.452 227 A N -0.952 121.775 122.820 -0.155 0.000 1.972 227 A HA -0.237 4.084 4.320 0.001 0.000 0.219 227 A C 2.214 179.746 177.584 -0.087 0.000 1.169 227 A CA 1.772 53.746 52.037 -0.106 0.000 0.635 227 A CB -0.385 18.562 19.000 -0.089 0.000 0.810 227 A HN 0.506 nan 8.150 nan 0.000 0.446 228 Q N -0.763 118.988 119.800 -0.082 0.000 2.392 228 Q HA -0.001 4.339 4.340 0.001 0.000 0.203 228 Q C 1.880 177.852 176.000 -0.046 0.000 0.917 228 Q CA 0.297 56.065 55.803 -0.059 0.000 0.939 228 Q CB -0.026 28.681 28.738 -0.052 0.000 1.063 228 Q HN 0.512 nan 8.270 nan 0.000 0.516 229 R N 0.207 120.676 120.500 -0.052 0.000 2.119 229 R HA -0.137 4.204 4.340 0.001 0.000 0.246 229 R C 2.028 178.321 176.300 -0.012 0.000 1.146 229 R CA 2.153 58.233 56.100 -0.032 0.000 0.962 229 R CB -1.087 29.191 30.300 -0.037 0.000 0.863 229 R HN 0.366 nan 8.270 nan 0.000 0.442 230 G N -0.779 108.015 108.800 -0.010 0.000 2.440 230 G HA2 -0.255 3.705 3.960 0.001 0.000 0.218 230 G HA3 -0.255 3.705 3.960 0.001 0.000 0.218 230 G C 1.531 176.432 174.900 0.002 0.000 1.154 230 G CA 0.912 46.015 45.100 0.006 0.000 0.767 230 G HN 0.509 nan 8.290 nan 0.000 0.552 231 A N 0.983 123.797 122.820 -0.010 0.000 1.969 231 A HA 0.369 4.690 4.320 0.001 0.000 0.218 231 A C 2.785 180.367 177.584 -0.004 0.000 1.169 231 A CA 1.963 53.995 52.037 -0.008 0.000 0.635 231 A CB -0.638 18.352 19.000 -0.016 0.000 0.810 231 A HN 0.751 nan 8.150 nan 0.000 0.445 232 A N 0.234 123.050 122.820 -0.006 0.000 1.902 232 A HA -0.079 4.241 4.320 0.001 0.000 0.217 232 A C 1.977 179.564 177.584 0.005 0.000 1.181 232 A CA 1.634 53.670 52.037 -0.002 0.000 0.623 232 A CB -0.469 18.528 19.000 -0.005 0.000 0.818 232 A HN 0.409 nan 8.150 nan 0.000 0.443 233 I N 0.034 120.608 120.570 0.008 0.000 2.179 233 I HA -0.218 3.953 4.170 0.001 0.000 0.242 233 I C 2.446 178.571 176.117 0.013 0.000 1.088 233 I CA 1.223 62.531 61.300 0.013 0.000 1.357 233 I CB -1.305 36.707 38.000 0.019 0.000 1.051 233 I HN 0.305 nan 8.210 nan 0.000 0.409 234 I N 0.566 121.144 120.570 0.012 0.000 2.208 234 I HA -0.325 3.846 4.170 0.001 0.000 0.245 234 I C 2.653 178.776 176.117 0.009 0.000 1.097 234 I CA 1.344 62.651 61.300 0.012 0.000 1.363 234 I CB -0.401 37.605 38.000 0.010 0.000 1.051 234 I HN 0.342 nan 8.210 nan 0.000 0.413 235 Q N 0.472 120.276 119.800 0.006 0.000 2.167 235 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 235 Q C 2.416 178.420 176.000 0.007 0.000 0.970 235 Q CA 1.556 57.362 55.803 0.005 0.000 0.855 235 Q CB -0.181 28.559 28.738 0.003 0.000 0.911 235 Q HN 0.591 nan 8.270 nan 0.000 0.438 236 A N 1.299 124.124 122.820 0.008 0.000 1.874 236 A HA -0.077 4.244 4.320 0.001 0.000 0.214 236 A C 1.995 179.586 177.584 0.010 0.000 1.189 236 A CA 0.865 52.908 52.037 0.009 0.000 0.615 236 A CB -0.105 18.901 19.000 0.011 0.000 0.830 236 A HN 0.138 nan 8.150 nan 0.000 0.443 237 R N -1.960 118.547 120.500 0.012 0.000 2.223 237 R HA 0.215 4.556 4.340 0.001 0.000 0.198 237 R C 1.256 177.563 176.300 0.012 0.000 0.984 237 R CA 0.613 56.721 56.100 0.013 0.000 1.018 237 R CB 0.088 30.398 30.300 0.018 0.000 0.945 237 R HN 0.698 nan 8.270 nan 0.000 0.479 238 G N 0.546 109.352 108.800 0.011 0.000 2.143 238 G HA2 -0.259 3.702 3.960 0.001 0.000 0.249 238 G HA3 -0.259 3.702 3.960 0.001 0.000 0.249 238 G C -0.087 174.820 174.900 0.012 0.000 0.981 238 G CA 0.174 45.280 45.100 0.010 0.000 0.665 238 G HN 0.611 nan 8.290 nan 0.000 0.528 239 A N -0.772 122.058 122.820 0.016 0.000 2.606 239 A HA 0.951 5.271 4.320 0.001 0.000 0.293 239 A C 0.309 177.908 177.584 0.025 0.000 1.082 239 A CA 0.653 52.702 52.037 0.020 0.000 0.685 239 A CB 0.754 19.767 19.000 0.021 0.000 1.284 239 A HN 1.916 nan 8.150 nan 0.000 0.408 240 S N 0.536 116.254 115.700 0.030 0.000 2.596 240 S HA 0.364 4.835 4.470 0.001 0.000 0.260 240 S C 0.614 175.238 174.600 0.040 0.000 1.336 240 S CA 0.307 58.528 58.200 0.035 0.000 0.993 240 S CB 0.458 63.683 63.200 0.042 0.000 0.923 240 S HN 1.866 nan 8.310 nan 0.000 0.567 241 S N 0.385 116.111 115.700 0.042 0.000 4.183 241 S HA 0.461 4.932 4.470 0.001 0.000 0.195 241 S C 1.060 175.690 174.600 0.050 0.000 1.421 241 S CA -0.414 57.812 58.200 0.043 0.000 0.920 241 S CB -0.414 62.811 63.200 0.041 0.000 1.525 241 S HN 0.976 nan 8.310 nan 0.000 0.447 242 A N 3.133 125.987 122.820 0.056 0.000 1.873 242 A HA 0.197 4.518 4.320 0.001 0.000 0.215 242 A C 2.421 180.044 177.584 0.065 0.000 1.186 242 A CA 1.348 53.426 52.037 0.067 0.000 0.616 242 A CB -1.361 17.690 19.000 0.086 0.000 0.823 242 A HN 1.040 nan 8.150 nan 0.000 0.442 243 A N 0.298 123.156 122.820 0.062 0.000 1.902 243 A HA -0.096 4.225 4.320 0.001 0.000 0.217 243 A C 2.484 180.093 177.584 0.042 0.000 1.181 243 A CA 2.403 54.472 52.037 0.053 0.000 0.623 243 A CB -0.919 18.109 19.000 0.046 0.000 0.818 243 A HN 0.917 nan 8.150 nan 0.000 0.443 244 S N -0.044 115.680 115.700 0.040 0.000 2.406 244 S HA 0.172 4.643 4.470 0.001 0.000 0.228 244 S C 2.062 176.683 174.600 0.034 0.000 1.020 244 S CA 1.015 59.237 58.200 0.036 0.000 0.965 244 S CB -0.514 62.707 63.200 0.036 0.000 0.798 244 S HN 0.799 nan 8.310 nan 0.000 0.488 245 A N 2.229 125.070 122.820 0.035 0.000 1.898 245 A HA 0.359 4.680 4.320 0.001 0.000 0.216 245 A C 2.514 180.110 177.584 0.021 0.000 1.181 245 A CA 1.541 53.593 52.037 0.024 0.000 0.620 245 A CB -1.424 17.593 19.000 0.029 0.000 0.819 245 A HN 0.756 nan 8.150 nan 0.000 0.442 246 A N 0.355 123.194 122.820 0.032 0.000 1.902 246 A HA -0.231 4.090 4.320 0.001 0.000 0.217 246 A C 1.953 179.551 177.584 0.023 0.000 1.181 246 A CA 2.143 54.199 52.037 0.030 0.000 0.623 246 A CB -0.806 18.221 19.000 0.044 0.000 0.818 246 A HN 0.656 nan 8.150 nan 0.000 0.443 247 N N 0.119 118.836 118.700 0.027 0.000 2.120 247 N HA -0.077 4.664 4.740 0.001 0.000 0.188 247 N C 1.712 177.240 175.510 0.031 0.000 1.024 247 N CA 1.876 54.941 53.050 0.026 0.000 0.852 247 N CB -0.336 38.168 38.487 0.029 0.000 1.003 247 N HN 0.346 nan 8.380 nan 0.000 0.424 248 A N 0.154 122.993 122.820 0.033 0.000 1.933 248 A HA 0.056 4.376 4.320 0.001 0.000 0.218 248 A C 2.321 179.935 177.584 0.050 0.000 1.175 248 A CA 1.762 53.823 52.037 0.041 0.000 0.628 248 A CB -1.169 17.846 19.000 0.026 0.000 0.814 248 A HN 0.466 nan 8.150 nan 0.000 0.444 249 A N -0.036 122.798 122.820 0.023 0.000 1.898 249 A HA -0.052 4.269 4.320 0.001 0.000 0.216 249 A C 2.106 179.722 177.584 0.054 0.000 1.181 249 A CA 1.435 53.481 52.037 0.016 0.000 0.620 249 A CB -0.572 18.423 19.000 -0.009 0.000 0.819 249 A HN 0.487 nan 8.150 nan 0.000 0.442 250 I N -0.247 120.341 120.570 0.030 0.000 2.179 250 I HA -0.276 3.895 4.170 0.001 0.000 0.242 250 I C 2.492 178.631 176.117 0.037 0.000 1.088 250 I CA 1.712 63.019 61.300 0.013 0.000 1.357 250 I CB -0.417 37.579 38.000 -0.006 0.000 1.051 250 I HN 0.445 nan 8.210 nan 0.000 0.409 251 E N -0.468 119.765 120.200 0.054 0.000 2.107 251 E HA -0.247 4.104 4.350 0.001 0.000 0.191 251 E C 2.104 178.755 176.600 0.086 0.000 0.982 251 E CA 0.829 57.261 56.400 0.053 0.000 0.809 251 E CB -0.290 29.436 29.700 0.044 0.000 0.756 251 E HN 0.542 nan 8.360 nan 0.000 0.459 252 H N 1.602 120.681 119.070 0.016 0.000 2.290 252 H HA -0.117 4.440 4.556 0.002 0.000 0.298 252 H C 2.024 177.447 175.328 0.160 0.000 1.087 252 H CA 1.544 57.613 56.048 0.035 0.000 1.291 252 H CB -0.133 29.638 29.762 0.014 0.000 1.369 252 H HN 0.138 nan 8.280 nan 0.000 0.492 253 I N 0.374 121.187 120.570 0.404 0.000 2.252 253 I HA -0.221 3.950 4.170 0.001 0.000 0.245 253 I C 3.088 179.287 176.117 0.137 0.000 1.102 253 I CA 1.009 62.507 61.300 0.329 0.000 1.385 253 I CB -0.369 37.687 38.000 0.093 0.000 1.064 253 I HN 0.188 nan 8.210 nan 0.000 0.414 254 R N 1.211 121.743 120.500 0.054 0.000 2.080 254 R HA -0.219 4.122 4.340 0.001 0.000 0.236 254 R C 1.701 178.034 176.300 0.055 0.000 1.137 254 R CA 2.283 58.388 56.100 0.009 0.000 0.943 254 R CB -0.239 30.059 30.300 -0.004 0.000 0.846 254 R HN 0.298 nan 8.270 nan 0.000 0.431 255 D N -0.835 119.608 120.400 0.072 0.000 2.264 255 D HA -0.166 4.475 4.640 0.001 0.000 0.208 255 D C 1.405 177.800 176.300 0.159 0.000 0.966 255 D CA 0.620 54.664 54.000 0.072 0.000 0.864 255 D CB -0.296 40.513 40.800 0.015 0.000 0.933 255 D HN 0.390 nan 8.370 nan 0.000 0.499 256 W N 1.888 123.165 121.300 -0.038 0.000 2.480 256 W HA 0.191 4.851 4.660 0.001 0.000 0.299 256 W C 2.157 178.716 176.519 0.067 0.000 1.187 256 W CA 1.307 58.660 57.345 0.014 0.000 1.347 256 W CB -0.669 28.798 29.460 0.012 0.000 1.121 256 W HN -0.061 nan 8.180 nan 0.000 0.533 257 A N 0.125 123.037 122.820 0.154 0.000 1.898 257 A HA -0.012 4.309 4.320 0.001 0.000 0.214 257 A C 2.210 179.821 177.584 0.045 0.000 1.183 257 A CA 1.670 53.719 52.037 0.021 0.000 0.622 257 A CB -0.671 18.304 19.000 -0.042 0.000 0.824 257 A HN 0.288 nan 8.150 nan 0.000 0.444 258 L N -1.975 119.277 121.223 0.049 0.000 2.187 258 L HA 0.428 4.769 4.340 0.001 0.000 0.197 258 L C 1.166 178.070 176.870 0.057 0.000 1.090 258 L CA 0.667 55.529 54.840 0.037 0.000 0.781 258 L CB -0.344 41.725 42.059 0.016 0.000 0.956 258 L HN 0.532 nan 8.230 nan 0.000 0.463 259 G N -0.292 108.550 108.800 0.069 0.000 2.368 259 G HA2 0.209 4.170 3.960 0.001 0.000 0.301 259 G HA3 0.209 4.170 3.960 0.001 0.000 0.301 259 G C -0.733 174.204 174.900 0.061 0.000 1.640 259 G CA -0.400 44.744 45.100 0.073 0.000 0.941 259 G HN 0.069 nan 8.290 nan 0.000 0.695 260 T N 0.378 114.972 114.554 0.067 0.000 2.882 260 T HA 0.687 5.037 4.350 0.001 0.000 0.287 260 T C -2.164 172.564 174.700 0.047 0.000 1.014 260 T CA -1.157 60.977 62.100 0.056 0.000 1.049 260 T CB 1.306 70.218 68.868 0.074 0.000 1.001 260 T HN 0.360 nan 8.240 nan 0.000 0.525 261 P HA 0.237 nan 4.420 nan 0.000 0.269 261 P C -0.268 177.047 177.300 0.025 0.000 1.209 261 P CA -0.323 62.789 63.100 0.020 0.000 0.776 261 P CB 0.292 31.993 31.700 0.002 0.000 0.876 262 E N 1.785 121.997 120.200 0.020 0.000 2.480 262 E HA 0.263 4.613 4.350 0.001 0.000 0.258 262 E C 1.276 177.885 176.600 0.014 0.000 0.984 262 E CA 1.391 57.805 56.400 0.024 0.000 0.930 262 E CB -0.765 28.945 29.700 0.018 0.000 0.936 262 E HN 0.693 nan 8.360 nan 0.000 0.466 263 G N 3.483 112.303 108.800 0.032 0.000 2.162 263 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 263 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 263 G C 0.096 174.974 174.900 -0.036 0.000 0.976 263 G CA 0.361 45.472 45.100 0.018 0.000 0.655 263 G HN 0.683 nan 8.290 nan 0.000 0.533 264 D N -1.040 119.346 120.400 -0.024 0.000 2.585 264 D HA 0.773 5.413 4.640 0.001 0.000 0.254 264 D C -0.175 176.160 176.300 0.058 0.000 1.067 264 D CA -0.146 53.774 54.000 -0.133 0.000 1.090 264 D CB 1.320 42.055 40.800 -0.108 0.000 1.408 264 D HN 0.553 nan 8.370 nan 0.000 0.554 265 W N 0.436 121.750 121.300 0.023 0.000 2.959 265 W HA 0.628 5.289 4.660 0.002 0.000 0.358 265 W C -1.598 174.908 176.519 -0.022 0.000 1.228 265 W CA -0.950 56.390 57.345 -0.007 0.000 1.183 265 W CB -0.216 29.237 29.460 -0.012 0.000 1.467 265 W HN 0.314 nan 8.180 nan 0.000 0.578 266 V N -1.589 118.489 119.914 0.273 0.000 3.119 266 V HA 0.871 4.992 4.120 0.001 0.000 0.311 266 V C -0.700 175.307 176.094 -0.145 0.000 1.259 266 V CA -1.264 60.994 62.300 -0.070 0.000 1.067 266 V CB 1.238 32.909 31.823 -0.254 0.000 1.123 266 V HN 0.700 nan 8.190 nan 0.000 0.463 267 S N 1.390 116.820 115.700 -0.449 0.000 2.451 267 S HA 0.857 5.328 4.470 0.001 0.000 0.301 267 S C -0.539 173.894 174.600 -0.279 0.000 1.116 267 S CA -0.524 57.517 58.200 -0.265 0.000 1.093 267 S CB 0.847 63.984 63.200 -0.105 0.000 1.017 267 S HN 0.711 nan 8.310 nan 0.000 0.482 268 M N 2.337 121.781 119.600 -0.261 0.000 2.371 268 M HA 0.465 4.946 4.480 0.001 0.000 0.287 268 M C -0.942 175.245 176.300 -0.188 0.000 1.149 268 M CA -0.590 54.544 55.300 -0.277 0.000 0.929 268 M CB 2.195 34.452 32.600 -0.572 0.000 1.683 268 M HN 0.651 nan 8.290 nan 0.000 0.470 269 A N 3.036 125.790 122.820 -0.109 0.000 2.310 269 A HA 0.692 5.013 4.320 0.001 0.000 0.300 269 A C -0.357 177.208 177.584 -0.032 0.000 1.269 269 A CA -0.528 51.474 52.037 -0.059 0.000 0.909 269 A CB -0.031 18.942 19.000 -0.045 0.000 1.144 269 A HN 0.772 nan 8.150 nan 0.000 0.540 270 V N 0.180 120.128 119.914 0.056 0.000 3.040 270 V HA 0.745 4.866 4.120 0.001 0.000 0.312 270 V C -3.148 173.076 176.094 0.217 0.000 1.115 270 V CA -2.989 59.347 62.300 0.061 0.000 0.998 270 V CB 1.779 33.528 31.823 -0.124 0.000 1.042 270 V HN 0.541 nan 8.190 nan 0.000 0.433 271 P HA 0.126 nan 4.420 nan 0.000 0.262 271 P C -0.026 177.395 177.300 0.202 0.000 1.199 271 P CA 0.674 63.859 63.100 0.141 0.000 0.763 271 P CB 0.449 32.072 31.700 -0.130 0.000 0.790 272 S N 3.232 119.098 115.700 0.276 0.000 2.562 272 S HA 0.057 4.528 4.470 0.001 0.000 0.281 272 S C 0.494 175.168 174.600 0.124 0.000 1.333 272 S CA 0.023 58.395 58.200 0.287 0.000 1.052 272 S CB -0.006 63.385 63.200 0.318 0.000 0.884 272 S HN 0.392 nan 8.310 nan 0.000 0.506 273 Q N 2.524 122.349 119.800 0.043 0.000 2.141 273 Q HA 0.290 4.631 4.340 0.001 0.000 0.248 273 Q C 0.937 176.924 176.000 -0.022 0.000 0.834 273 Q CA 0.228 56.029 55.803 -0.003 0.000 1.096 273 Q CB 0.724 29.438 28.738 -0.041 0.000 1.189 273 Q HN 1.169 nan 8.270 nan 0.000 0.471 274 G N 0.799 109.606 108.800 0.012 0.000 2.176 274 G HA2 -0.269 3.692 3.960 0.001 0.000 0.253 274 G HA3 -0.269 3.692 3.960 0.001 0.000 0.253 274 G C 0.115 175.002 174.900 -0.021 0.000 0.979 274 G CA 0.134 45.236 45.100 0.003 0.000 0.641 274 G HN 0.366 nan 8.290 nan 0.000 0.530 278 G N 0.811 109.672 108.800 0.102 0.000 2.148 278 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 278 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 278 G C -0.092 174.823 174.900 0.024 0.000 0.981 278 G CA 0.201 45.328 45.100 0.046 0.000 0.670 278 G HN 0.177 nan 8.290 nan 0.000 0.528 279 I N 1.917 122.513 120.570 0.043 0.000 2.588 279 I HA 0.339 4.510 4.170 0.001 0.000 0.283 279 I C -1.471 174.643 176.117 -0.006 0.000 1.119 279 I CA -2.324 58.936 61.300 -0.066 0.000 1.419 279 I CB 0.516 38.391 38.000 -0.210 0.000 1.394 279 I HN -0.121 nan 8.210 nan 0.000 0.562 280 P HA -0.015 nan 4.420 nan 0.000 0.264 280 P C -0.790 176.545 177.300 0.059 0.000 1.179 280 P CA 0.053 63.167 63.100 0.023 0.000 0.763 280 P CB 0.284 32.000 31.700 0.026 0.000 0.806 281 E N 1.227 121.463 120.200 0.060 0.000 2.383 281 E HA 0.319 4.670 4.350 0.001 0.000 0.264 281 E C 1.355 178.019 176.600 0.107 0.000 1.050 281 E CA 0.402 56.849 56.400 0.079 0.000 0.896 281 E CB 0.068 29.801 29.700 0.055 0.000 0.982 281 E HN 0.697 nan 8.360 nan 0.000 0.424 282 G N 2.423 111.310 108.800 0.145 0.000 2.454 282 G HA2 -0.323 3.638 3.960 0.001 0.000 0.225 282 G HA3 -0.323 3.638 3.960 0.001 0.000 0.225 282 G C 0.506 175.562 174.900 0.260 0.000 1.138 282 G CA 0.169 45.398 45.100 0.214 0.000 0.667 282 G HN 0.680 nan 8.290 nan 0.000 0.512 283 I N 0.764 121.451 120.570 0.196 0.000 2.648 283 I HA 0.545 4.716 4.170 0.001 0.000 0.284 283 I C 0.672 176.943 176.117 0.257 0.000 1.153 283 I CA -0.935 60.484 61.300 0.199 0.000 1.426 283 I CB 1.017 39.117 38.000 0.167 0.000 1.381 283 I HN -0.008 nan 8.210 nan 0.000 0.571 284 V N 7.109 127.165 119.914 0.238 0.000 2.415 284 V HA 0.083 4.204 4.120 0.001 0.000 0.267 284 V C -0.343 175.869 176.094 0.198 0.000 1.042 284 V CA 0.158 62.593 62.300 0.226 0.000 1.000 284 V CB -0.534 31.399 31.823 0.184 0.000 1.015 284 V HN 0.631 nan 8.190 nan 0.000 0.478 285 Y N 3.676 124.003 120.300 0.045 0.000 2.391 285 Y HA 0.473 5.024 4.550 0.001 0.000 0.341 285 Y C 0.443 176.169 175.900 -0.290 0.000 0.965 285 Y CA -0.474 57.540 58.100 -0.144 0.000 1.067 285 Y CB 2.050 40.359 38.460 -0.252 0.000 1.199 285 Y HN 0.566 nan 8.280 nan 0.000 0.450 286 S N 5.522 120.954 115.700 -0.445 0.000 2.510 286 S HA 0.462 4.933 4.470 0.001 0.000 0.279 286 S C -1.129 173.238 174.600 -0.387 0.000 1.284 286 S CA 0.114 58.124 58.200 -0.316 0.000 1.059 286 S CB -0.433 62.605 63.200 -0.269 0.000 0.901 286 S HN 0.470 nan 8.310 nan 0.000 0.491 287 F N 4.906 124.771 119.950 -0.141 0.000 2.603 287 F HA 0.539 5.067 4.527 0.001 0.000 0.317 287 F C -2.123 173.371 175.800 -0.511 0.000 1.066 287 F CA -2.146 55.669 58.000 -0.308 0.000 0.941 287 F CB 2.000 40.949 39.000 -0.085 0.000 1.291 287 F HN 0.371 nan 8.300 nan 0.000 0.472 288 P HA 0.306 nan 4.420 nan 0.000 0.282 288 P C -1.247 175.787 177.300 -0.443 0.000 1.262 288 P CA -0.092 62.632 63.100 -0.626 0.000 0.773 288 P CB 1.392 32.420 31.700 -1.120 0.000 0.879 289 V N 0.421 120.180 119.914 -0.258 0.000 3.049 289 V HA 0.805 4.926 4.120 0.001 0.000 0.309 289 V C -0.288 175.809 176.094 0.005 0.000 1.148 289 V CA -0.872 61.344 62.300 -0.140 0.000 0.990 289 V CB 1.756 33.480 31.823 -0.165 0.000 1.039 289 V HN 0.635 nan 8.190 nan 0.000 0.430 290 T N 0.209 114.792 114.554 0.048 0.000 2.918 290 T HA 0.969 5.320 4.350 0.001 0.000 0.286 290 T C -0.158 174.602 174.700 0.099 0.000 1.026 290 T CA -0.130 62.031 62.100 0.103 0.000 1.031 290 T CB 1.670 70.608 68.868 0.117 0.000 1.046 290 T HN 2.229 nan 8.240 nan 0.000 0.479 291 A N 1.390 124.276 122.820 0.110 0.000 2.587 291 A HA 0.866 5.187 4.320 0.001 0.000 0.293 291 A C -1.002 176.666 177.584 0.139 0.000 1.087 291 A CA -1.035 51.096 52.037 0.158 0.000 0.692 291 A CB 1.834 20.960 19.000 0.210 0.000 1.291 291 A HN 1.030 nan 8.150 nan 0.000 0.407 292 K N 1.127 121.618 120.400 0.150 0.000 2.561 292 K HA 0.384 4.705 4.320 0.001 0.000 0.254 292 K C -1.307 175.353 176.600 0.099 0.000 0.942 292 K CA -0.400 55.950 56.287 0.106 0.000 0.818 292 K CB 1.069 33.611 32.500 0.070 0.000 1.306 292 K HN 0.725 nan 8.250 nan 0.000 0.435 293 D N 3.203 123.649 120.400 0.076 0.000 2.686 293 D HA -0.211 4.430 4.640 0.001 0.000 0.235 293 D C 0.586 176.904 176.300 0.030 0.000 1.160 293 D CA 1.918 55.944 54.000 0.043 0.000 0.645 293 D CB -1.022 39.792 40.800 0.024 0.000 1.039 293 D HN 1.114 nan 8.370 nan 0.000 0.423 294 G N -1.398 107.431 108.800 0.048 0.000 2.159 294 G HA2 -0.068 3.893 3.960 0.001 0.000 0.256 294 G HA3 -0.068 3.893 3.960 0.001 0.000 0.256 294 G C 0.255 175.263 174.900 0.180 0.000 0.977 294 G CA 0.525 45.589 45.100 -0.059 0.000 0.652 294 G HN 1.274 nan 8.290 nan 0.000 0.531 295 A N -0.356 122.610 122.820 0.243 0.000 2.356 295 A HA 0.856 5.177 4.320 0.001 0.000 0.310 295 A C -0.490 177.194 177.584 0.166 0.000 1.075 295 A CA -0.387 51.737 52.037 0.145 0.000 0.746 295 A CB 1.067 20.075 19.000 0.012 0.000 1.221 295 A HN 1.591 nan 8.150 nan 0.000 0.443 296 Y N 0.014 120.388 120.300 0.122 0.000 2.567 296 Y HA 0.889 5.440 4.550 0.001 0.000 0.333 296 Y C -0.167 175.708 175.900 -0.042 0.000 1.106 296 Y CA -1.600 56.493 58.100 -0.011 0.000 1.157 296 Y CB 1.290 39.639 38.460 -0.185 0.000 1.277 296 Y HN 0.603 nan 8.280 nan 0.000 0.490 297 R N 1.350 121.965 120.500 0.191 0.000 2.533 297 R HA 0.541 4.882 4.340 0.001 0.000 0.288 297 R C -1.688 174.630 176.300 0.031 0.000 1.039 297 R CA -1.056 55.088 56.100 0.073 0.000 0.909 297 R CB 2.584 32.890 30.300 0.009 0.000 1.195 297 R HN 0.628 nan 8.270 nan 0.000 0.438 298 V N 3.429 123.323 119.914 -0.034 0.000 2.655 298 V HA 0.017 4.138 4.120 0.001 0.000 0.300 298 V C 0.460 176.472 176.094 -0.138 0.000 1.044 298 V CA -0.168 62.049 62.300 -0.139 0.000 1.095 298 V CB 1.310 32.946 31.823 -0.311 0.000 0.952 298 V HN 0.456 nan 8.190 nan 0.000 0.485 299 V N 6.231 126.034 119.914 -0.185 0.000 2.370 299 V HA 0.157 4.278 4.120 0.001 0.000 0.257 299 V C 0.546 176.595 176.094 -0.074 0.000 1.064 299 V CA -0.047 62.124 62.300 -0.215 0.000 0.975 299 V CB -0.354 31.130 31.823 -0.564 0.000 1.067 299 V HN 0.918 nan 8.190 nan 0.000 0.485 300 E N 2.836 122.970 120.200 -0.111 0.000 2.267 300 E HA 0.620 4.971 4.350 0.001 0.000 0.258 300 E C 1.168 177.717 176.600 -0.085 0.000 1.074 300 E CA -0.103 56.165 56.400 -0.221 0.000 0.915 300 E CB 1.308 30.796 29.700 -0.353 0.000 1.186 300 E HN 0.747 nan 8.360 nan 0.000 0.439 301 G N 0.411 109.147 108.800 -0.108 0.000 2.179 301 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 301 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 301 G C 0.103 175.085 174.900 0.138 0.000 0.977 301 G CA -0.060 45.052 45.100 0.021 0.000 0.641 301 G HN 0.279 nan 8.290 nan 0.000 0.533 302 L N 0.869 122.252 121.223 0.266 0.000 2.397 302 L HA 0.356 4.697 4.340 0.001 0.000 0.271 302 L C 1.070 178.122 176.870 0.303 0.000 1.148 302 L CA -0.413 54.512 54.840 0.141 0.000 0.825 302 L CB 0.929 42.943 42.059 -0.075 0.000 1.117 302 L HN 0.361 nan 8.230 nan 0.000 0.456 303 E N 3.787 124.200 120.200 0.354 0.000 2.344 303 E HA 0.205 4.556 4.350 0.001 0.000 0.270 303 E C -0.992 175.783 176.600 0.293 0.000 1.021 303 E CA -0.267 56.312 56.400 0.298 0.000 0.887 303 E CB 0.645 30.497 29.700 0.253 0.000 0.997 303 E HN 0.404 nan 8.360 nan 0.000 0.429 304 I N 5.443 126.093 120.570 0.134 0.000 2.390 304 I HA 0.160 4.331 4.170 0.001 0.000 0.283 304 I C -0.133 175.937 176.117 -0.079 0.000 1.016 304 I CA -1.045 60.262 61.300 0.011 0.000 1.151 304 I CB 0.986 38.960 38.000 -0.043 0.000 1.293 304 I HN 0.554 nan 8.210 nan 0.000 0.458 305 N N 5.569 124.151 118.700 -0.197 0.000 2.364 305 N HA 0.081 4.822 4.740 0.001 0.000 0.264 305 N C 1.033 176.455 175.510 -0.147 0.000 1.263 305 N CA -0.574 52.357 53.050 -0.197 0.000 0.959 305 N CB 0.452 38.744 38.487 -0.326 0.000 1.204 305 N HN 0.538 nan 8.380 nan 0.000 0.550 306 E N -0.386 119.758 120.200 -0.092 0.000 2.077 306 E HA -0.248 4.103 4.350 0.001 0.000 0.193 306 E C 1.544 178.101 176.600 -0.072 0.000 0.989 306 E CA 1.021 57.376 56.400 -0.074 0.000 0.800 306 E CB -0.691 28.983 29.700 -0.042 0.000 0.746 306 E HN 0.607 nan 8.360 nan 0.000 0.452 307 F N 2.550 122.411 119.950 -0.149 0.000 2.069 307 F HA -0.145 4.383 4.527 0.002 0.000 0.298 307 F C 2.576 178.250 175.800 -0.210 0.000 1.113 307 F CA 2.018 59.961 58.000 -0.095 0.000 1.214 307 F CB -0.482 38.583 39.000 0.108 0.000 0.978 307 F HN 0.108 nan 8.300 nan 0.000 0.474 308 A N 0.209 123.099 122.820 0.117 0.000 1.873 308 A HA -0.183 4.137 4.320 0.001 0.000 0.215 308 A C 2.338 179.634 177.584 -0.481 0.000 1.186 308 A CA 1.671 53.617 52.037 -0.152 0.000 0.616 308 A CB -0.882 18.230 19.000 0.188 0.000 0.823 308 A HN 0.451 nan 8.150 nan 0.000 0.442 309 R N -0.349 119.969 120.500 -0.304 0.000 2.083 309 R HA -0.211 4.130 4.340 0.001 0.000 0.237 309 R C 2.220 178.342 176.300 -0.297 0.000 1.137 309 R CA 2.075 58.007 56.100 -0.280 0.000 0.951 309 R CB -0.208 29.986 30.300 -0.178 0.000 0.851 309 R HN 0.379 nan 8.270 nan 0.000 0.434 310 K N 0.497 120.708 120.400 -0.313 0.000 2.063 310 K HA -0.135 4.186 4.320 0.001 0.000 0.208 310 K C 2.001 178.385 176.600 -0.359 0.000 1.048 310 K CA 1.759 57.865 56.287 -0.301 0.000 0.928 310 K CB -0.042 32.268 32.500 -0.316 0.000 0.713 310 K HN 0.158 nan 8.250 nan 0.000 0.442 311 R N -0.704 119.459 120.500 -0.561 0.000 2.148 311 R HA 0.061 4.402 4.340 0.001 0.000 0.223 311 R C 2.358 178.438 176.300 -0.368 0.000 1.088 311 R CA 1.500 57.259 56.100 -0.569 0.000 0.985 311 R CB -0.165 29.536 30.300 -0.999 0.000 0.880 311 R HN 0.242 nan 8.270 nan 0.000 0.451 312 M N 0.150 119.522 119.600 -0.381 0.000 2.175 312 M HA -0.121 4.359 4.480 0.001 0.000 0.264 312 M C 1.755 178.055 176.300 -0.000 0.000 1.063 312 M CA 1.352 56.588 55.300 -0.106 0.000 1.119 312 M CB 0.108 32.560 32.600 -0.247 0.000 1.377 312 M HN -0.030 nan 8.290 nan 0.000 0.415 313 E N 0.428 120.569 120.200 -0.099 0.000 2.072 313 E HA -0.111 4.240 4.350 0.001 0.000 0.191 313 E C 2.068 178.648 176.600 -0.033 0.000 0.985 313 E CA 1.064 57.429 56.400 -0.058 0.000 0.801 313 E CB -0.250 29.396 29.700 -0.091 0.000 0.750 313 E HN 0.415 nan 8.360 nan 0.000 0.452 314 I N 0.931 121.457 120.570 -0.073 0.000 2.163 314 I HA -0.229 3.942 4.170 0.001 0.000 0.243 314 I C 2.487 178.597 176.117 -0.013 0.000 1.085 314 I CA 1.408 62.672 61.300 -0.059 0.000 1.347 314 I CB -1.400 36.540 38.000 -0.100 0.000 1.044 314 I HN 0.133 nan 8.210 nan 0.000 0.408 315 T N 0.463 115.025 114.554 0.014 0.000 2.904 315 T HA -0.014 4.337 4.350 0.001 0.000 0.267 315 T C 1.919 176.689 174.700 0.117 0.000 1.059 315 T CA 1.317 63.441 62.100 0.040 0.000 1.137 315 T CB -0.026 68.852 68.868 0.016 0.000 0.879 315 T HN 0.389 nan 8.240 nan 0.000 0.467 316 A N 0.674 123.626 122.820 0.219 0.000 1.930 316 A HA -0.063 4.257 4.320 0.001 0.000 0.217 316 A C 2.234 179.884 177.584 0.111 0.000 1.175 316 A CA 1.945 54.134 52.037 0.253 0.000 0.627 316 A CB -0.789 18.302 19.000 0.150 0.000 0.815 316 A HN 0.531 nan 8.150 nan 0.000 0.443 317 Q N 0.199 120.033 119.800 0.056 0.000 2.119 317 Q HA -0.169 4.172 4.340 0.001 0.000 0.201 317 Q C 1.889 177.904 176.000 0.024 0.000 0.972 317 Q CA 2.173 57.991 55.803 0.026 0.000 0.847 317 Q CB -0.370 28.369 28.738 0.001 0.000 0.903 317 Q HN 0.768 nan 8.270 nan 0.000 0.433 318 E N -0.582 119.632 120.200 0.023 0.000 2.077 318 E HA -0.172 4.179 4.350 0.001 0.000 0.193 318 E C 1.867 178.480 176.600 0.022 0.000 0.989 318 E CA 1.089 57.496 56.400 0.011 0.000 0.800 318 E CB -0.152 29.548 29.700 -0.001 0.000 0.746 318 E HN 0.457 nan 8.360 nan 0.000 0.452 319 L N 0.609 121.860 121.223 0.048 0.000 2.083 319 L HA -0.189 4.152 4.340 0.001 0.000 0.209 319 L C 2.549 179.449 176.870 0.051 0.000 1.083 319 L CA 0.728 55.603 54.840 0.059 0.000 0.752 319 L CB -0.295 41.833 42.059 0.116 0.000 0.899 319 L HN 0.266 nan 8.230 nan 0.000 0.433 320 L N -0.633 120.620 121.223 0.050 0.000 2.017 320 L HA -0.229 4.112 4.340 0.001 0.000 0.208 320 L C 2.290 179.172 176.870 0.019 0.000 1.073 320 L CA 1.125 55.986 54.840 0.035 0.000 0.745 320 L CB -0.695 41.382 42.059 0.029 0.000 0.894 320 L HN 0.289 nan 8.230 nan 0.000 0.432 321 D N 0.220 120.628 120.400 0.014 0.000 2.092 321 D HA -0.201 4.440 4.640 0.001 0.000 0.193 321 D C 2.077 178.378 176.300 0.003 0.000 0.994 321 D CA 1.277 55.280 54.000 0.005 0.000 0.828 321 D CB -0.213 40.588 40.800 0.001 0.000 0.963 321 D HN 0.365 nan 8.370 nan 0.000 0.450 322 E N 0.018 120.220 120.200 0.004 0.000 2.130 322 E HA -0.185 4.166 4.350 0.001 0.000 0.196 322 E C 2.028 178.625 176.600 -0.005 0.000 0.998 322 E CA 0.648 57.047 56.400 -0.002 0.000 0.806 322 E CB -0.137 29.561 29.700 -0.003 0.000 0.738 322 E HN 0.197 nan 8.360 nan 0.000 0.459 323 M N 1.135 120.735 119.600 0.000 0.000 2.132 323 M HA -0.183 4.298 4.480 0.001 0.000 0.263 323 M C 1.569 177.864 176.300 -0.008 0.000 1.065 323 M CA 1.765 57.061 55.300 -0.006 0.000 1.122 323 M CB -0.283 32.321 32.600 0.007 0.000 1.365 323 M HN 0.015 nan 8.290 nan 0.000 0.411 324 E N 0.084 120.282 120.200 -0.002 0.000 2.058 324 E HA -0.255 4.096 4.350 0.001 0.000 0.194 324 E C 2.056 178.654 176.600 -0.005 0.000 0.997 324 E CA 1.744 58.142 56.400 -0.003 0.000 0.801 324 E CB -0.269 29.431 29.700 -0.000 0.000 0.746 324 E HN 0.666 nan 8.360 nan 0.000 0.450 325 Q N 0.264 120.062 119.800 -0.004 0.000 2.096 325 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 325 Q C 2.378 178.376 176.000 -0.004 0.000 0.982 325 Q CA 1.295 57.096 55.803 -0.003 0.000 0.850 325 Q CB -0.054 28.683 28.738 -0.002 0.000 0.901 325 Q HN 0.151 nan 8.270 nan 0.000 0.422 326 V N 1.248 121.157 119.914 -0.009 0.000 2.358 326 V HA -0.252 3.868 4.120 0.001 0.000 0.246 326 V C 2.289 178.374 176.094 -0.014 0.000 1.047 326 V CA 1.780 64.073 62.300 -0.012 0.000 1.035 326 V CB -0.440 31.368 31.823 -0.025 0.000 0.658 326 V HN 0.323 nan 8.190 nan 0.000 0.452 327 K N 0.304 120.693 120.400 -0.017 0.000 2.097 327 K HA -0.154 4.167 4.320 0.001 0.000 0.206 327 K C 2.118 178.712 176.600 -0.009 0.000 1.049 327 K CA 1.492 57.769 56.287 -0.017 0.000 0.933 327 K CB -0.271 32.219 32.500 -0.015 0.000 0.717 327 K HN 0.426 nan 8.250 nan 0.000 0.442 328 A N 1.142 123.958 122.820 -0.006 0.000 1.972 328 A HA -0.076 4.245 4.320 0.001 0.000 0.219 328 A C 1.890 179.473 177.584 -0.001 0.000 1.169 328 A CA 1.041 53.076 52.037 -0.003 0.000 0.635 328 A CB -0.369 18.631 19.000 -0.002 0.000 0.810 328 A HN 0.338 nan 8.150 nan 0.000 0.446 329 L N -1.174 120.049 121.223 -0.000 0.000 2.599 329 L HA 0.167 4.507 4.340 0.001 0.000 0.230 329 L C 1.688 178.560 176.870 0.003 0.000 1.141 329 L CA 0.473 55.315 54.840 0.003 0.000 0.877 329 L CB -0.314 41.749 42.059 0.007 0.000 1.009 329 L HN 0.575 nan 8.230 nan 0.000 0.447 330 G N 0.164 108.963 108.800 -0.002 0.000 2.155 330 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 330 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 330 G C 0.878 175.776 174.900 -0.004 0.000 0.983 330 G CA 0.432 45.531 45.100 -0.003 0.000 0.676 330 G HN 0.354 nan 8.290 nan 0.000 0.528 331 L N -0.208 121.013 121.223 -0.004 0.000 2.275 331 L HA 0.236 4.577 4.340 0.001 0.000 0.215 331 L C 1.824 178.680 176.870 -0.023 0.000 1.119 331 L CA 1.620 56.458 54.840 -0.003 0.000 0.790 331 L CB -0.392 41.669 42.059 0.004 0.000 0.919 331 L HN 0.711 nan 8.230 nan 0.000 0.443 332 I N 0.000 120.548 120.570 -0.036 0.000 2.984 332 I HA 0.000 4.171 4.170 0.001 0.000 0.288 332 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 332 I CB 0.000 37.939 38.000 -0.101 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494