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 1bi7_1_A DATA FIRST_RESID 10 DATA SEQUENCE DQQYECVAEI GEGAYGKVFK ARDLKNGGRF VALKRVRVQX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXEHPNVVRL FDVCTVSRTD RETKLTLVFE HVDQDLTTYL DATA SEQUENCE DKVPEPGVPT ETIKDMMFQL LRGLDFLHSH RVVHRDLKPQ NILVTSSGQI DATA SEQUENCE KLADFGLARI YSFQMALTSV VVTLWYRAPE VLLQSSYATP VDLWSVGCIF DATA SEQUENCE AEMFRRKPLF RGSSDVDQLG KILDVIGLPG EEDWPRDVAL PRQAFHSKSA DATA SEQUENCE QPIEKFVTDI DELGKDLLLK CLTFNPAKRI SAYSALSHPY FQ 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.293 176.300 -0.011 0.000 2.045 10 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 10 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 11 Q N 0.810 120.609 119.800 -0.003 0.000 2.271 11 Q HA 0.390 4.730 4.340 0.000 0.000 0.258 11 Q C 0.762 176.703 176.000 -0.098 0.000 0.936 11 Q CA -0.343 55.460 55.803 -0.000 0.000 0.909 11 Q CB 1.686 30.501 28.738 0.128 0.000 1.253 11 Q HN 0.299 nan 8.270 nan 0.000 0.440 12 Q N 0.766 120.390 119.800 -0.293 0.000 2.302 12 Q HA 0.020 4.360 4.340 0.000 0.000 0.202 12 Q C -0.472 175.380 176.000 -0.248 0.000 0.936 12 Q CA 0.695 56.306 55.803 -0.321 0.000 0.886 12 Q CB -0.140 28.318 28.738 -0.467 0.000 0.986 12 Q HN 0.544 nan 8.270 nan 0.000 0.487 13 Y N 2.194 122.488 120.300 -0.011 0.000 2.465 13 Y HA 0.180 4.730 4.550 0.000 0.000 0.331 13 Y C 0.003 175.892 175.900 -0.018 0.000 1.102 13 Y CA -0.645 57.458 58.100 0.005 0.000 1.358 13 Y CB 0.317 38.791 38.460 0.025 0.000 1.213 13 Y HN 0.089 nan 8.280 nan 0.000 0.525 14 E N 2.389 122.665 120.200 0.126 0.000 2.134 14 E HA 0.264 4.614 4.350 0.000 0.000 0.278 14 E C -1.054 175.566 176.600 0.034 0.000 0.959 14 E CA -0.722 55.707 56.400 0.048 0.000 0.783 14 E CB 0.624 30.342 29.700 0.031 0.000 1.095 14 E HN 0.798 nan 8.360 nan 0.000 0.399 15 C N 4.970 124.232 119.300 -0.063 0.000 2.638 15 C HA -0.019 4.441 4.460 0.000 0.000 0.400 15 C C 1.681 176.653 174.990 -0.030 0.000 1.421 15 C CA -0.075 58.853 59.018 -0.150 0.000 1.492 15 C CB -0.971 26.527 27.740 -0.404 0.000 2.372 15 C HN 0.744 nan 8.230 nan 0.000 0.618 16 V N 4.867 124.802 119.914 0.036 0.000 2.878 16 V HA 0.366 4.486 4.120 0.000 0.000 0.250 16 V C 0.943 177.069 176.094 0.052 0.000 1.075 16 V CA 1.590 63.930 62.300 0.067 0.000 1.096 16 V CB 0.211 32.117 31.823 0.138 0.000 0.724 16 V HN 1.045 nan 8.190 nan 0.000 0.467 17 A N -0.796 122.074 122.820 0.083 0.000 2.586 17 A HA 0.475 4.795 4.320 0.000 0.000 0.296 17 A C -0.826 176.861 177.584 0.171 0.000 1.040 17 A CA -0.700 51.396 52.037 0.099 0.000 0.701 17 A CB 0.575 19.570 19.000 -0.009 0.000 1.277 17 A HN 0.263 nan 8.150 nan 0.000 0.413 18 E N 0.757 121.023 120.200 0.109 0.000 2.373 18 E HA 0.426 4.777 4.350 0.000 0.000 0.267 18 E C 0.482 176.960 176.600 -0.204 0.000 1.032 18 E CA 0.344 56.645 56.400 -0.164 0.000 0.889 18 E CB 0.740 30.309 29.700 -0.218 0.000 0.984 18 E HN 0.664 nan 8.360 nan 0.000 0.425 19 I N -1.580 118.808 120.570 -0.304 0.000 4.390 19 I HA 0.473 4.643 4.170 0.000 0.000 0.334 19 I C 0.326 176.287 176.117 -0.259 0.000 1.379 19 I CA -0.412 60.710 61.300 -0.296 0.000 1.197 19 I CB 0.934 38.674 38.000 -0.434 0.000 1.396 19 I HN 0.509 nan 8.210 nan 0.000 0.511 20 G N 1.414 110.069 108.800 -0.243 0.000 2.358 20 G HA2 0.178 4.138 3.960 0.000 0.000 0.303 20 G HA3 0.178 4.138 3.960 0.000 0.000 0.303 20 G C -2.032 172.770 174.900 -0.163 0.000 1.537 20 G CA -0.693 44.319 45.100 -0.146 0.000 0.928 20 G HN 0.222 nan 8.290 nan 0.000 0.656 21 E N 0.180 120.308 120.200 -0.120 0.000 2.267 21 E HA 0.566 4.916 4.350 0.000 0.000 0.248 21 E C 0.625 177.135 176.600 -0.150 0.000 0.899 21 E CA -0.468 55.854 56.400 -0.130 0.000 0.764 21 E CB 0.899 30.524 29.700 -0.125 0.000 1.227 21 E HN 0.870 nan 8.360 nan 0.000 0.421 22 G N 1.882 110.572 108.800 -0.183 0.000 2.547 22 G HA2 0.411 4.371 3.960 0.000 0.000 0.291 22 G HA3 0.411 4.371 3.960 0.000 0.000 0.291 22 G C 0.876 175.324 174.900 -0.754 0.000 1.211 22 G CA 0.127 44.904 45.100 -0.538 0.000 0.950 22 G HN 0.615 nan 8.290 nan 0.000 0.504 23 A N -0.110 122.151 122.820 -0.932 0.000 1.849 23 A HA -0.125 4.195 4.320 0.000 0.000 0.217 23 A C 2.127 179.437 177.584 -0.456 0.000 1.202 23 A CA 2.403 54.108 52.037 -0.554 0.000 0.629 23 A CB -1.320 17.441 19.000 -0.399 0.000 0.834 23 A HN 1.055 nan 8.150 nan 0.000 0.447 24 Y N -1.318 118.974 120.300 -0.014 0.000 2.348 24 Y HA 0.235 4.785 4.550 0.000 0.000 0.285 24 Y C 1.290 177.197 175.900 0.013 0.000 1.173 24 Y CA 0.178 58.279 58.100 0.002 0.000 1.263 24 Y CB -1.214 37.250 38.460 0.007 0.000 0.974 24 Y HN 0.625 nan 8.280 nan 0.000 0.547 25 G N -0.833 108.031 108.800 0.106 0.000 2.491 25 G HA2 0.218 4.178 3.960 0.000 0.000 0.183 25 G HA3 0.218 4.178 3.960 0.000 0.000 0.183 25 G C -1.357 173.591 174.900 0.081 0.000 1.221 25 G CA -0.921 44.255 45.100 0.126 0.000 0.996 25 G HN 0.088 nan 8.290 nan 0.000 0.474 26 K N -0.961 119.493 120.400 0.091 0.000 2.185 26 K HA 0.750 5.070 4.320 0.000 0.000 0.240 26 K C -1.304 175.282 176.600 -0.022 0.000 0.983 26 K CA -0.840 55.403 56.287 -0.074 0.000 0.873 26 K CB 2.677 35.018 32.500 -0.265 0.000 1.118 26 K HN 0.720 nan 8.250 nan 0.000 0.441 27 V N 3.269 123.043 119.914 -0.234 0.000 2.668 27 V HA 0.544 4.664 4.120 0.000 0.000 0.304 27 V C -1.869 174.052 176.094 -0.289 0.000 1.071 27 V CA -0.551 61.710 62.300 -0.065 0.000 0.894 27 V CB 0.711 32.570 31.823 0.060 0.000 1.008 27 V HN 0.609 nan 8.190 nan 0.000 0.425 28 F N 3.953 123.860 119.950 -0.072 0.000 2.639 28 F HA 0.665 5.192 4.527 0.000 0.000 0.339 28 F C 0.124 175.807 175.800 -0.196 0.000 1.071 28 F CA -1.144 56.780 58.000 -0.128 0.000 0.994 28 F CB 1.437 40.396 39.000 -0.068 0.000 1.341 28 F HN 0.371 nan 8.300 nan 0.000 0.498 29 K N 0.635 121.039 120.400 0.007 0.000 2.110 29 K HA 0.849 5.169 4.320 0.000 0.000 0.263 29 K C -1.166 175.419 176.600 -0.024 0.000 0.975 29 K CA -0.415 55.755 56.287 -0.195 0.000 0.895 29 K CB 1.349 33.622 32.500 -0.378 0.000 1.060 29 K HN 0.865 nan 8.250 nan 0.000 0.448 30 A N 3.091 125.926 122.820 0.026 0.000 2.610 30 A HA 0.541 4.861 4.320 0.000 0.000 0.291 30 A C -1.560 176.204 177.584 0.300 0.000 1.086 30 A CA -0.971 51.145 52.037 0.132 0.000 0.677 30 A CB 1.323 20.375 19.000 0.087 0.000 1.278 30 A HN 0.777 nan 8.150 nan 0.000 0.414 31 R N 1.507 122.169 120.500 0.271 0.000 2.310 31 R HA 0.304 4.644 4.340 0.000 0.000 0.324 31 R C -1.199 175.231 176.300 0.216 0.000 0.955 31 R CA -0.643 55.601 56.100 0.241 0.000 0.830 31 R CB 1.690 32.066 30.300 0.127 0.000 1.154 31 R HN 0.809 nan 8.270 nan 0.000 0.458 32 D N 5.416 125.972 120.400 0.260 0.000 2.342 32 D HA -0.007 4.633 4.640 0.000 0.000 0.260 32 D C 0.749 177.114 176.300 0.107 0.000 1.278 32 D CA -0.074 54.129 54.000 0.339 0.000 0.910 32 D CB 0.942 41.984 40.800 0.403 0.000 1.079 32 D HN 0.544 nan 8.370 nan 0.000 0.496 33 L N 3.871 125.107 121.223 0.021 0.000 2.362 33 L HA -0.162 4.178 4.340 0.000 0.000 0.219 33 L C 2.522 179.350 176.870 -0.070 0.000 1.134 33 L CA 0.716 55.534 54.840 -0.037 0.000 0.807 33 L CB -0.237 41.789 42.059 -0.054 0.000 0.927 33 L HN 0.479 nan 8.230 nan 0.000 0.447 34 K N -0.493 119.844 120.400 -0.104 0.000 2.155 34 K HA -0.051 4.269 4.320 0.000 0.000 0.203 34 K C 0.820 177.373 176.600 -0.078 0.000 1.052 34 K CA 0.677 56.898 56.287 -0.109 0.000 0.948 34 K CB 0.019 32.429 32.500 -0.149 0.000 0.728 34 K HN 0.215 nan 8.250 nan 0.000 0.448 35 N N -0.021 118.645 118.700 -0.057 0.000 2.681 35 N HA 0.212 4.952 4.740 0.000 0.000 0.311 35 N C 0.708 176.195 175.510 -0.038 0.000 1.303 35 N CA 0.032 53.049 53.050 -0.054 0.000 0.926 35 N CB 0.324 38.772 38.487 -0.064 0.000 1.136 35 N HN 0.140 nan 8.380 nan 0.000 0.592 36 G N -1.103 107.676 108.800 -0.036 0.000 2.736 36 G HA2 0.091 4.051 3.960 0.000 0.000 0.206 36 G HA3 0.091 4.051 3.960 0.000 0.000 0.206 36 G C 0.826 175.690 174.900 -0.060 0.000 1.158 36 G CA 0.807 45.880 45.100 -0.044 0.000 0.801 36 G HN 0.914 nan 8.290 nan 0.000 0.528 37 G N -0.194 108.580 108.800 -0.044 0.000 2.136 37 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 37 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 37 G C 0.632 175.465 174.900 -0.111 0.000 0.989 37 G CA 0.249 45.316 45.100 -0.055 0.000 0.682 37 G HN 1.062 nan 8.290 nan 0.000 0.522 38 R N -1.169 119.293 120.500 -0.062 0.000 2.873 38 R HA 0.415 4.755 4.340 0.000 0.000 0.267 38 R C -0.130 176.199 176.300 0.049 0.000 1.009 38 R CA -0.068 56.001 56.100 -0.052 0.000 1.152 38 R CB 0.230 30.569 30.300 0.065 0.000 1.047 38 R HN 0.020 nan 8.270 nan 0.000 0.470 39 F N 0.354 120.392 119.950 0.147 0.000 2.396 39 F HA 0.452 4.979 4.527 0.000 0.000 0.343 39 F C 0.387 176.305 175.800 0.195 0.000 1.104 39 F CA -0.834 57.255 58.000 0.148 0.000 1.161 39 F CB 1.581 40.682 39.000 0.168 0.000 1.146 39 F HN 0.274 nan 8.300 nan 0.000 0.522 40 V N 2.607 122.740 119.914 0.365 0.000 2.932 40 V HA 0.798 4.918 4.120 0.000 0.000 0.307 40 V C -1.181 174.957 176.094 0.074 0.000 1.147 40 V CA -0.888 61.558 62.300 0.244 0.000 0.951 40 V CB 1.926 33.897 31.823 0.248 0.000 1.031 40 V HN 0.934 nan 8.190 nan 0.000 0.426 41 A N 7.101 129.978 122.820 0.096 0.000 2.309 41 A HA 0.767 5.087 4.320 0.000 0.000 0.290 41 A C -0.683 177.016 177.584 0.192 0.000 1.206 41 A CA -0.310 51.779 52.037 0.088 0.000 0.850 41 A CB 0.104 19.252 19.000 0.246 0.000 1.118 41 A HN 0.854 nan 8.150 nan 0.000 0.523 42 L N 2.458 123.780 121.223 0.165 0.000 2.317 42 L HA 0.485 4.825 4.340 0.000 0.000 0.281 42 L C 0.046 177.095 176.870 0.298 0.000 1.024 42 L CA -0.440 54.515 54.840 0.193 0.000 0.810 42 L CB 1.955 44.078 42.059 0.107 0.000 1.240 42 L HN 0.693 nan 8.230 nan 0.000 0.427 43 K N 3.041 123.633 120.400 0.319 0.000 2.572 43 K HA 0.361 4.681 4.320 0.000 0.000 0.244 43 K C -0.750 175.987 176.600 0.228 0.000 0.965 43 K CA -0.732 55.709 56.287 0.257 0.000 0.943 43 K CB 1.688 34.264 32.500 0.126 0.000 1.154 43 K HN 0.334 nan 8.250 nan 0.000 0.447 44 R N 2.274 122.930 120.500 0.260 0.000 2.288 44 R HA 0.114 4.454 4.340 0.000 0.000 0.330 44 R C -0.107 176.301 176.300 0.180 0.000 1.069 44 R CA -0.206 56.019 56.100 0.207 0.000 0.941 44 R CB 0.348 30.797 30.300 0.248 0.000 0.998 44 R HN 0.403 nan 8.270 nan 0.000 0.452 45 V N 1.056 121.051 119.914 0.135 0.000 2.994 45 V HA 0.732 4.852 4.120 0.000 0.000 0.318 45 V C -0.407 175.745 176.094 0.097 0.000 1.085 45 V CA -1.014 61.362 62.300 0.126 0.000 0.998 45 V CB 2.004 33.888 31.823 0.101 0.000 1.063 45 V HN 0.780 nan 8.190 nan 0.000 0.447 46 R N 1.117 121.672 120.500 0.091 0.000 2.771 46 R HA 0.823 5.163 4.340 0.000 0.000 0.274 46 R C -0.864 175.473 176.300 0.062 0.000 0.987 46 R CA -0.040 56.102 56.100 0.069 0.000 0.908 46 R CB 2.445 32.783 30.300 0.064 0.000 1.213 46 R HN 0.945 nan 8.270 nan 0.000 0.468 47 V N -0.126 119.817 119.914 0.048 0.000 7.035 47 V HA 0.610 4.730 4.120 0.000 0.000 0.234 47 V C -1.140 174.974 176.094 0.033 0.000 1.636 47 V CA -0.292 62.033 62.300 0.042 0.000 0.731 47 V CB 0.510 32.355 31.823 0.037 0.000 1.817 47 V HN 0.817 nan 8.190 nan 0.000 0.333 73 H N 2.008 120.679 119.070 -0.665 0.000 3.946 73 H HA -0.080 4.476 4.556 0.000 0.000 0.278 73 H C -2.167 172.903 175.328 -0.431 0.000 0.686 73 H CA 0.808 56.398 56.048 -0.764 0.000 0.799 73 H CB -0.162 28.627 29.762 -1.621 0.000 1.299 73 H HN 0.152 nan 8.280 nan 0.000 0.310 74 P HA -0.216 nan 4.420 nan 0.000 0.216 74 P C 0.588 177.720 177.300 -0.279 0.000 1.150 74 P CA 1.741 64.574 63.100 -0.444 0.000 0.843 74 P CB 0.252 31.680 31.700 -0.453 0.000 0.787 75 N N -0.326 118.257 118.700 -0.196 0.000 2.313 75 N HA 0.105 4.845 4.740 0.000 0.000 0.207 75 N C -0.197 175.326 175.510 0.022 0.000 1.141 75 N CA 0.172 53.225 53.050 0.004 0.000 0.830 75 N CB 0.798 39.338 38.487 0.088 0.000 1.008 75 N HN 0.089 nan 8.380 nan 0.000 0.481 76 V N 1.057 120.955 119.914 -0.026 0.000 2.540 76 V HA 0.167 4.287 4.120 0.000 0.000 0.302 76 V C 0.314 176.367 176.094 -0.070 0.000 1.035 76 V CA -0.836 61.442 62.300 -0.036 0.000 0.873 76 V CB 2.801 34.616 31.823 -0.014 0.000 0.992 76 V HN -0.193 nan 8.190 nan 0.000 0.428 77 V N 7.335 127.211 119.914 -0.065 0.000 2.452 77 V HA 0.068 4.188 4.120 0.000 0.000 0.286 77 V C 1.090 177.162 176.094 -0.036 0.000 0.995 77 V CA 0.359 62.619 62.300 -0.067 0.000 1.116 77 V CB -0.065 31.716 31.823 -0.070 0.000 0.954 77 V HN 0.805 nan 8.190 nan 0.000 0.473 78 R N 4.318 124.744 120.500 -0.123 0.000 2.756 78 R HA 0.109 4.449 4.340 0.000 0.000 0.264 78 R C -0.267 175.930 176.300 -0.172 0.000 1.026 78 R CA -0.513 55.498 56.100 -0.149 0.000 1.121 78 R CB 0.383 30.554 30.300 -0.215 0.000 0.999 78 R HN 0.559 nan 8.270 nan 0.000 0.449 79 L N 4.449 125.588 121.223 -0.141 0.000 2.353 79 L HA 0.151 4.491 4.340 0.000 0.000 0.269 79 L C 0.228 176.997 176.870 -0.168 0.000 1.085 79 L CA 0.097 54.739 54.840 -0.331 0.000 0.938 79 L CB 0.083 41.931 42.059 -0.351 0.000 1.312 79 L HN 0.562 nan 8.230 nan 0.000 0.429 80 F N 1.594 121.417 119.950 -0.211 0.000 2.236 80 F HA -0.074 4.453 4.527 0.000 0.000 0.302 80 F C 1.127 176.860 175.800 -0.113 0.000 1.073 80 F CA 0.868 58.795 58.000 -0.122 0.000 1.336 80 F CB -0.372 38.581 39.000 -0.079 0.000 1.040 80 F HN 0.684 nan 8.300 nan 0.000 0.507 81 D N -2.746 117.643 120.400 -0.018 0.000 2.783 81 D HA 0.307 4.948 4.640 0.000 0.000 0.253 81 D C -1.851 174.383 176.300 -0.110 0.000 1.206 81 D CA -0.343 53.652 54.000 -0.009 0.000 0.740 81 D CB 1.159 42.057 40.800 0.164 0.000 1.313 81 D HN -0.322 nan 8.370 nan 0.000 0.427 82 V N 2.153 122.040 119.914 -0.045 0.000 2.305 82 V HA 0.337 4.458 4.120 0.000 0.000 0.275 82 V C -0.210 175.894 176.094 0.018 0.000 1.020 82 V CA -0.797 61.476 62.300 -0.045 0.000 0.811 82 V CB 1.019 32.816 31.823 -0.043 0.000 1.031 82 V HN 0.788 nan 8.190 nan 0.000 0.439 83 C N 4.644 123.974 119.300 0.051 0.000 2.325 83 C HA 0.481 4.941 4.460 0.000 0.000 0.347 83 C C 1.112 176.131 174.990 0.049 0.000 1.263 83 C CA 0.011 59.074 59.018 0.076 0.000 1.806 83 C CB 0.069 27.896 27.740 0.145 0.000 2.405 83 C HN 0.875 nan 8.230 nan 0.000 0.537 84 T N 5.988 120.563 114.554 0.034 0.000 2.723 84 T HA 0.149 4.499 4.350 0.000 0.000 0.297 84 T C 1.166 175.883 174.700 0.028 0.000 0.925 84 T CA -0.256 61.861 62.100 0.028 0.000 1.030 84 T CB 1.125 70.005 68.868 0.020 0.000 0.905 84 T HN 0.609 nan 8.240 nan 0.000 0.502 85 V N 2.675 122.608 119.914 0.032 0.000 2.488 85 V HA 0.058 4.178 4.120 0.000 0.000 0.246 85 V C 1.126 177.233 176.094 0.023 0.000 1.046 85 V CA 0.953 63.271 62.300 0.029 0.000 1.053 85 V CB -0.232 31.613 31.823 0.036 0.000 0.679 85 V HN 1.007 nan 8.190 nan 0.000 0.458 86 S N -0.041 115.673 115.700 0.023 0.000 2.550 86 S HA 0.471 4.941 4.470 0.000 0.000 0.274 86 S C -0.936 173.675 174.600 0.019 0.000 1.110 86 S CA -0.855 57.357 58.200 0.019 0.000 1.013 86 S CB 1.384 64.596 63.200 0.020 0.000 1.152 86 S HN 0.283 nan 8.310 nan 0.000 0.450 87 R N 2.274 122.783 120.500 0.015 0.000 2.298 87 R HA 0.734 5.074 4.340 0.000 0.000 0.310 87 R C 0.380 176.688 176.300 0.013 0.000 1.068 87 R CA 0.787 56.895 56.100 0.015 0.000 0.957 87 R CB 0.526 30.833 30.300 0.012 0.000 1.003 87 R HN 0.985 nan 8.270 nan 0.000 0.454 88 T N -0.554 114.009 114.554 0.014 0.000 2.626 88 T HA 0.318 4.668 4.350 0.000 0.000 0.279 88 T C -0.738 173.969 174.700 0.012 0.000 0.983 88 T CA -0.883 61.225 62.100 0.013 0.000 1.059 88 T CB 0.827 69.703 68.868 0.015 0.000 1.396 88 T HN 0.373 nan 8.240 nan 0.000 0.519 89 D N 2.238 122.645 120.400 0.011 0.000 2.498 89 D HA 0.295 4.935 4.640 0.000 0.000 0.229 89 D C -0.213 176.094 176.300 0.012 0.000 1.188 89 D CA 0.387 54.394 54.000 0.011 0.000 1.028 89 D CB -0.553 40.253 40.800 0.009 0.000 1.087 89 D HN 0.429 nan 8.370 nan 0.000 0.510 90 R N 2.187 122.695 120.500 0.013 0.000 2.331 90 R HA -0.201 4.139 4.340 0.000 0.000 0.335 90 R C -0.397 175.913 176.300 0.017 0.000 1.089 90 R CA 0.649 56.758 56.100 0.014 0.000 0.921 90 R CB -1.984 28.324 30.300 0.013 0.000 2.657 90 R HN 0.845 nan 8.270 nan 0.000 0.496 91 E N -1.055 119.157 120.200 0.019 0.000 4.048 91 E HA 0.070 4.420 4.350 0.000 0.000 0.340 91 E C -1.723 174.892 176.600 0.025 0.000 1.146 91 E CA -0.238 56.176 56.400 0.024 0.000 1.086 91 E CB -0.017 29.697 29.700 0.023 0.000 1.051 91 E HN 0.293 nan 8.360 nan 0.000 0.538 92 T N 3.888 118.459 114.554 0.029 0.000 3.078 92 T HA 0.367 4.717 4.350 0.000 0.000 0.328 92 T C -0.949 173.773 174.700 0.037 0.000 0.987 92 T CA -1.172 60.946 62.100 0.030 0.000 1.049 92 T CB 0.754 69.638 68.868 0.027 0.000 1.011 92 T HN 0.432 nan 8.240 nan 0.000 0.463 93 K N 3.938 124.361 120.400 0.038 0.000 2.416 93 K HA 0.384 4.704 4.320 0.000 0.000 0.283 93 K C -0.108 176.520 176.600 0.047 0.000 1.037 93 K CA -0.081 56.234 56.287 0.048 0.000 0.995 93 K CB 0.947 33.474 32.500 0.046 0.000 0.938 93 K HN 0.516 nan 8.250 nan 0.000 0.475 94 L N 0.862 122.119 121.223 0.056 0.000 2.216 94 L HA 0.528 4.868 4.340 0.000 0.000 0.260 94 L C 0.071 176.981 176.870 0.066 0.000 1.036 94 L CA -0.931 53.941 54.840 0.052 0.000 0.914 94 L CB 1.921 44.007 42.059 0.045 0.000 1.501 94 L HN 0.499 nan 8.230 nan 0.000 0.485 95 T N 1.606 116.196 114.554 0.060 0.000 3.505 95 T HA 0.348 4.698 4.350 0.000 0.000 0.308 95 T C -0.593 174.122 174.700 0.025 0.000 0.767 95 T CA -0.522 61.621 62.100 0.072 0.000 1.194 95 T CB 0.351 69.269 68.868 0.084 0.000 0.997 95 T HN 0.219 nan 8.240 nan 0.000 0.504 96 L N 1.716 122.956 121.223 0.028 0.000 2.439 96 L HA 0.640 4.980 4.340 0.000 0.000 0.269 96 L C 0.048 176.785 176.870 -0.221 0.000 1.179 96 L CA -0.765 53.983 54.840 -0.152 0.000 0.828 96 L CB 0.497 42.501 42.059 -0.091 0.000 1.106 96 L HN 0.221 nan 8.230 nan 0.000 0.467 97 V N 2.799 122.400 119.914 -0.523 0.000 2.357 97 V HA 0.351 4.472 4.120 0.000 0.000 0.281 97 V C -0.426 175.381 176.094 -0.478 0.000 1.015 97 V CA -0.352 61.687 62.300 -0.435 0.000 0.827 97 V CB 0.721 32.144 31.823 -0.666 0.000 1.018 97 V HN 0.382 nan 8.190 nan 0.000 0.432 98 F N 2.036 121.914 119.950 -0.121 0.000 2.399 98 F HA 0.524 5.051 4.527 0.000 0.000 0.328 98 F C 0.997 176.650 175.800 -0.245 0.000 1.084 98 F CA -1.130 56.765 58.000 -0.175 0.000 1.053 98 F CB 0.909 39.852 39.000 -0.096 0.000 1.209 98 F HN 0.636 nan 8.300 nan 0.000 0.502 99 E N 0.435 120.420 120.200 -0.358 0.000 2.422 99 E HA 0.102 4.452 4.350 0.000 0.000 0.260 99 E C -1.338 175.288 176.600 0.044 0.000 1.108 99 E CA -0.240 55.883 56.400 -0.462 0.000 0.943 99 E CB 0.582 29.863 29.700 -0.699 0.000 0.961 99 E HN 0.705 nan 8.360 nan 0.000 0.443 100 H N 0.825 119.900 119.070 0.009 0.000 2.759 100 H HA 0.379 4.935 4.556 0.000 0.000 0.354 100 H C -1.707 173.685 175.328 0.107 0.000 1.074 100 H CA -0.817 55.289 56.048 0.097 0.000 1.226 100 H CB 1.695 31.541 29.762 0.138 0.000 1.648 100 H HN 0.327 nan 8.280 nan 0.000 0.529 101 V N 4.803 124.311 119.914 -0.676 0.000 2.313 101 V HA 0.090 4.210 4.120 0.000 0.000 0.278 101 V C 0.015 175.764 176.094 -0.575 0.000 1.017 101 V CA -0.773 61.286 62.300 -0.401 0.000 0.823 101 V CB 1.120 32.814 31.823 -0.214 0.000 1.010 101 V HN 0.826 nan 8.190 nan 0.000 0.443 102 D N 4.733 124.991 120.400 -0.237 0.000 2.767 102 D HA 0.295 4.935 4.640 0.000 0.000 0.231 102 D C 0.182 176.500 176.300 0.030 0.000 1.105 102 D CA 0.465 54.457 54.000 -0.012 0.000 1.024 102 D CB -0.179 40.732 40.800 0.185 0.000 1.123 102 D HN 0.749 nan 8.370 nan 0.000 0.470 103 Q N 0.684 120.488 119.800 0.007 0.000 2.857 103 Q HA 0.119 4.459 4.340 0.000 0.000 0.214 103 Q C -2.089 173.944 176.000 0.055 0.000 0.912 103 Q CA -0.929 54.906 55.803 0.053 0.000 1.183 103 Q CB 0.443 29.224 28.738 0.071 0.000 1.689 103 Q HN 0.003 nan 8.270 nan 0.000 0.565 104 D N 2.743 123.191 120.400 0.079 0.000 2.348 104 D HA 0.153 4.793 4.640 0.000 0.000 0.249 104 D C 0.882 177.237 176.300 0.092 0.000 1.110 104 D CA -0.801 53.242 54.000 0.071 0.000 0.967 104 D CB 0.918 41.765 40.800 0.078 0.000 1.139 104 D HN 0.546 nan 8.370 nan 0.000 0.466 105 L N 0.674 121.931 121.223 0.057 0.000 2.261 105 L HA -0.148 4.192 4.340 0.000 0.000 0.216 105 L C 1.799 178.760 176.870 0.152 0.000 1.114 105 L CA 1.911 56.815 54.840 0.107 0.000 0.777 105 L CB -0.860 41.211 42.059 0.020 0.000 0.910 105 L HN 0.547 nan 8.230 nan 0.000 0.440 106 T N -0.980 113.627 114.554 0.088 0.000 2.643 106 T HA -0.174 4.176 4.350 0.000 0.000 0.264 106 T C 1.734 176.484 174.700 0.085 0.000 1.045 106 T CA 2.202 64.350 62.100 0.081 0.000 1.155 106 T CB -0.527 68.373 68.868 0.054 0.000 0.863 106 T HN 0.667 nan 8.240 nan 0.000 0.420 107 T N -0.076 114.527 114.554 0.082 0.000 2.962 107 T HA -0.113 4.237 4.350 0.000 0.000 0.270 107 T C 1.709 176.438 174.700 0.048 0.000 1.088 107 T CA 0.938 63.073 62.100 0.059 0.000 1.127 107 T CB -0.670 68.232 68.868 0.057 0.000 0.883 107 T HN 0.427 nan 8.240 nan 0.000 0.493 108 Y N 2.465 122.774 120.300 0.014 0.000 2.060 108 Y HA -0.010 4.540 4.550 0.000 0.000 0.276 108 Y C 2.111 178.019 175.900 0.013 0.000 1.127 108 Y CA 1.163 59.269 58.100 0.010 0.000 1.104 108 Y CB -0.690 37.772 38.460 0.003 0.000 0.983 108 Y HN 0.120 nan 8.280 nan 0.000 0.483 109 L N 0.286 121.516 121.223 0.012 0.000 2.079 109 L HA -0.233 4.107 4.340 0.000 0.000 0.210 109 L C 2.239 179.053 176.870 -0.093 0.000 1.081 109 L CA 1.819 56.630 54.840 -0.049 0.000 0.752 109 L CB -0.802 41.315 42.059 0.096 0.000 0.896 109 L HN 0.337 nan 8.230 nan 0.000 0.433 110 D N 0.265 120.637 120.400 -0.048 0.000 2.144 110 D HA -0.230 4.410 4.640 0.000 0.000 0.199 110 D C 2.191 178.447 176.300 -0.073 0.000 0.984 110 D CA 1.416 55.396 54.000 -0.033 0.000 0.834 110 D CB 0.100 40.901 40.800 0.002 0.000 0.955 110 D HN 0.107 nan 8.370 nan 0.000 0.465 111 K N -0.220 120.102 120.400 -0.129 0.000 2.031 111 K HA 0.010 4.330 4.320 0.000 0.000 0.205 111 K C 0.230 176.730 176.600 -0.166 0.000 1.049 111 K CA 0.256 56.458 56.287 -0.141 0.000 0.939 111 K CB -0.026 32.380 32.500 -0.157 0.000 0.717 111 K HN -0.006 nan 8.250 nan 0.000 0.438 112 V N 4.043 123.795 119.914 -0.269 0.000 2.872 112 V HA -0.099 4.021 4.120 0.000 0.000 0.302 112 V C -1.990 174.042 176.094 -0.103 0.000 1.166 112 V CA -0.574 61.600 62.300 -0.210 0.000 1.298 112 V CB -0.022 31.656 31.823 -0.242 0.000 0.894 112 V HN 0.416 nan 8.190 nan 0.000 0.509 113 P HA 0.040 nan 4.420 nan 0.000 0.264 113 P C 0.655 177.940 177.300 -0.025 0.000 1.193 113 P CA -0.119 62.960 63.100 -0.035 0.000 0.763 113 P CB 0.744 32.431 31.700 -0.022 0.000 0.810 114 E N 4.693 124.883 120.200 -0.017 0.000 2.332 114 E HA -0.238 4.112 4.350 0.000 0.000 0.223 114 E C -0.634 175.965 176.600 -0.001 0.000 1.095 114 E CA 2.582 58.977 56.400 -0.009 0.000 0.897 114 E CB -1.608 28.089 29.700 -0.005 0.000 0.763 114 E HN 0.509 nan 8.360 nan 0.000 0.464 115 P HA 0.043 nan 4.420 nan 0.000 0.217 115 P C 0.650 177.961 177.300 0.019 0.000 1.150 115 P CA 1.746 64.853 63.100 0.012 0.000 0.832 115 P CB 0.062 31.771 31.700 0.016 0.000 0.787 116 G N -1.077 107.730 108.800 0.012 0.000 2.359 116 G HA2 0.055 4.015 3.960 0.000 0.000 0.303 116 G HA3 0.055 4.015 3.960 0.000 0.000 0.303 116 G C -1.276 173.632 174.900 0.014 0.000 1.293 116 G CA -0.364 44.746 45.100 0.016 0.000 0.964 116 G HN 0.194 nan 8.290 nan 0.000 0.531 117 V N 1.350 121.279 119.914 0.024 0.000 2.655 117 V HA 0.539 4.659 4.120 0.000 0.000 0.300 117 V C -1.542 174.588 176.094 0.061 0.000 1.044 117 V CA -0.767 61.565 62.300 0.054 0.000 1.095 117 V CB 0.718 32.608 31.823 0.110 0.000 0.952 117 V HN 0.651 nan 8.190 nan 0.000 0.485 118 P HA 0.189 nan 4.420 nan 0.000 0.269 118 P C 0.909 178.247 177.300 0.064 0.000 1.209 118 P CA 0.079 63.217 63.100 0.063 0.000 0.776 118 P CB 0.544 32.281 31.700 0.060 0.000 0.876 119 T N 0.384 114.983 114.554 0.075 0.000 2.708 119 T HA -0.190 4.160 4.350 0.000 0.000 0.266 119 T C 1.507 176.256 174.700 0.082 0.000 1.037 119 T CA 1.349 63.509 62.100 0.099 0.000 1.146 119 T CB -0.446 68.502 68.868 0.133 0.000 0.865 119 T HN 0.596 nan 8.240 nan 0.000 0.435 120 E N 1.179 121.412 120.200 0.054 0.000 2.048 120 E HA -0.275 4.075 4.350 0.000 0.000 0.202 120 E C 2.317 178.940 176.600 0.038 0.000 1.021 120 E CA 2.281 58.698 56.400 0.029 0.000 0.825 120 E CB -0.436 29.275 29.700 0.017 0.000 0.756 120 E HN 0.667 nan 8.360 nan 0.000 0.454 121 T N 0.348 114.928 114.554 0.044 0.000 2.665 121 T HA -0.218 4.132 4.350 0.000 0.000 0.268 121 T C 2.162 176.893 174.700 0.052 0.000 1.035 121 T CA 1.807 63.931 62.100 0.042 0.000 1.151 121 T CB -0.693 68.210 68.868 0.059 0.000 0.862 121 T HN 0.225 nan 8.240 nan 0.000 0.438 122 I N 1.389 121.995 120.570 0.060 0.000 2.091 122 I HA -0.246 3.924 4.170 0.000 0.000 0.239 122 I C 2.946 179.192 176.117 0.215 0.000 1.061 122 I CA 1.917 63.258 61.300 0.068 0.000 1.317 122 I CB -0.479 37.482 38.000 -0.065 0.000 1.031 122 I HN 0.260 nan 8.210 nan 0.000 0.401 123 K N 0.428 120.999 120.400 0.284 0.000 2.107 123 K HA -0.316 4.004 4.320 0.000 0.000 0.211 123 K C 1.758 178.620 176.600 0.437 0.000 1.049 123 K CA 2.428 58.939 56.287 0.373 0.000 0.927 123 K CB -0.159 32.295 32.500 -0.077 0.000 0.714 123 K HN 0.282 nan 8.250 nan 0.000 0.452 124 D N -0.172 120.338 120.400 0.183 0.000 2.084 124 D HA -0.120 4.520 4.640 0.000 0.000 0.199 124 D C 1.954 178.321 176.300 0.112 0.000 0.981 124 D CA 1.471 55.537 54.000 0.110 0.000 0.841 124 D CB 0.011 40.824 40.800 0.021 0.000 0.997 124 D HN 0.119 nan 8.370 nan 0.000 0.454 125 M N -0.605 119.021 119.600 0.043 0.000 2.082 125 M HA -0.226 4.254 4.480 0.000 0.000 0.258 125 M C 2.292 178.590 176.300 -0.003 0.000 1.071 125 M CA 1.612 56.896 55.300 -0.027 0.000 1.103 125 M CB -0.430 32.119 32.600 -0.085 0.000 1.307 125 M HN 0.158 nan 8.290 nan 0.000 0.409 126 M N 0.258 119.899 119.600 0.068 0.000 2.089 126 M HA -0.242 4.238 4.480 0.000 0.000 0.257 126 M C 1.904 178.218 176.300 0.023 0.000 1.071 126 M CA 1.964 57.293 55.300 0.049 0.000 1.096 126 M CB -0.785 31.864 32.600 0.082 0.000 1.330 126 M HN 0.242 nan 8.290 nan 0.000 0.403 127 F N 0.388 120.257 119.950 -0.135 0.000 2.134 127 F HA -0.255 4.272 4.527 0.000 0.000 0.299 127 F C 2.142 177.692 175.800 -0.417 0.000 1.097 127 F CA 2.153 59.680 58.000 -0.788 0.000 1.264 127 F CB -0.523 37.954 39.000 -0.872 0.000 1.001 127 F HN 0.311 nan 8.300 nan 0.000 0.479 128 Q N 0.278 119.977 119.800 -0.169 0.000 2.020 128 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 128 Q C 2.434 178.299 176.000 -0.225 0.000 0.982 128 Q CA 2.002 57.707 55.803 -0.164 0.000 0.838 128 Q CB -0.642 28.061 28.738 -0.058 0.000 0.899 128 Q HN 0.486 nan 8.270 nan 0.000 0.423 129 L N 0.594 121.707 121.223 -0.184 0.000 2.034 129 L HA -0.295 4.045 4.340 0.000 0.000 0.217 129 L C 2.314 179.055 176.870 -0.215 0.000 1.077 129 L CA 1.273 56.011 54.840 -0.169 0.000 0.769 129 L CB -0.271 41.706 42.059 -0.137 0.000 0.890 129 L HN 0.311 nan 8.230 nan 0.000 0.435 130 L N -1.011 120.033 121.223 -0.298 0.000 1.961 130 L HA -0.285 4.055 4.340 0.000 0.000 0.210 130 L C 2.762 179.419 176.870 -0.356 0.000 1.072 130 L CA 1.535 56.184 54.840 -0.319 0.000 0.749 130 L CB -0.533 41.295 42.059 -0.385 0.000 0.889 130 L HN 0.255 nan 8.230 nan 0.000 0.432 131 R N -0.092 120.098 120.500 -0.518 0.000 2.140 131 R HA -0.208 4.132 4.340 0.000 0.000 0.250 131 R C 2.093 178.233 176.300 -0.267 0.000 1.150 131 R CA 1.848 57.726 56.100 -0.371 0.000 0.966 131 R CB -0.565 29.526 30.300 -0.348 0.000 0.869 131 R HN 0.481 nan 8.270 nan 0.000 0.445 132 G N 0.526 109.207 108.800 -0.198 0.000 2.434 132 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 132 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 132 G C 1.398 176.182 174.900 -0.194 0.000 1.202 132 G CA 0.589 45.571 45.100 -0.196 0.000 0.788 132 G HN 0.272 nan 8.290 nan 0.000 0.539 133 L N 0.549 121.647 121.223 -0.208 0.000 2.127 133 L HA -0.092 4.248 4.340 0.000 0.000 0.211 133 L C 2.484 179.081 176.870 -0.455 0.000 1.089 133 L CA 1.592 56.255 54.840 -0.295 0.000 0.757 133 L CB -0.199 41.706 42.059 -0.256 0.000 0.899 133 L HN 0.277 nan 8.230 nan 0.000 0.434 134 D N -0.458 119.769 120.400 -0.289 0.000 2.084 134 D HA -0.300 4.340 4.640 0.000 0.000 0.196 134 D C 2.048 178.259 176.300 -0.149 0.000 0.985 134 D CA 1.155 55.044 54.000 -0.184 0.000 0.826 134 D CB -0.194 40.562 40.800 -0.074 0.000 0.978 134 D HN 0.258 nan 8.370 nan 0.000 0.456 135 F N 0.772 120.531 119.950 -0.318 0.000 2.184 135 F HA -0.188 4.339 4.527 0.000 0.000 0.301 135 F C 1.730 177.494 175.800 -0.059 0.000 1.076 135 F CA 1.317 59.163 58.000 -0.256 0.000 1.295 135 F CB -0.155 38.436 39.000 -0.682 0.000 1.026 135 F HN 0.057 nan 8.300 nan 0.000 0.494 136 L N -0.978 120.076 121.223 -0.281 0.000 2.068 136 L HA -0.177 4.164 4.340 0.000 0.000 0.204 136 L C 2.624 179.433 176.870 -0.103 0.000 1.076 136 L CA 0.911 55.596 54.840 -0.259 0.000 0.753 136 L CB -1.091 40.894 42.059 -0.124 0.000 0.910 136 L HN 0.112 nan 8.230 nan 0.000 0.439 137 H N -0.009 119.011 119.070 -0.083 0.000 2.352 137 H HA -0.116 4.440 4.556 0.000 0.000 0.299 137 H C 2.515 177.777 175.328 -0.109 0.000 1.097 137 H CA 1.399 57.407 56.048 -0.066 0.000 1.311 137 H CB -0.645 29.098 29.762 -0.032 0.000 1.377 137 H HN 0.259 nan 8.280 nan 0.000 0.504 138 S N 0.250 115.932 115.700 -0.031 0.000 2.462 138 S HA -0.152 4.318 4.470 0.000 0.000 0.243 138 S C 0.329 174.664 174.600 -0.441 0.000 1.003 138 S CA 1.147 59.218 58.200 -0.215 0.000 0.970 138 S CB -0.259 62.802 63.200 -0.232 0.000 0.762 138 S HN 0.614 nan 8.310 nan 0.000 0.510 139 H N 0.051 118.990 119.070 -0.218 0.000 2.624 139 H HA 0.389 4.945 4.556 0.000 0.000 0.233 139 H C 0.677 175.935 175.328 -0.117 0.000 1.376 139 H CA -0.266 55.669 56.048 -0.188 0.000 1.137 139 H CB 0.062 29.651 29.762 -0.288 0.000 1.867 139 H HN 0.330 nan 8.280 nan 0.000 0.547 140 R N -2.121 118.376 120.500 -0.006 0.000 4.018 140 R HA -0.211 4.129 4.340 0.000 0.000 0.412 140 R C -1.136 175.180 176.300 0.026 0.000 1.112 140 R CA 1.381 57.482 56.100 0.002 0.000 1.358 140 R CB -2.686 27.614 30.300 -0.000 0.000 1.925 140 R HN 0.163 nan 8.270 nan 0.000 0.561 141 V N 1.797 121.738 119.914 0.045 0.000 2.470 141 V HA 0.333 4.453 4.120 0.000 0.000 0.276 141 V C 0.480 176.662 176.094 0.147 0.000 1.040 141 V CA 0.098 62.433 62.300 0.058 0.000 1.008 141 V CB 1.558 33.385 31.823 0.006 0.000 0.990 141 V HN 0.178 nan 8.190 nan 0.000 0.477 142 V N 5.225 125.202 119.914 0.106 0.000 2.349 142 V HA 0.222 4.342 4.120 0.000 0.000 0.284 142 V C 0.934 177.113 176.094 0.142 0.000 1.014 142 V CA -0.362 62.027 62.300 0.149 0.000 0.826 142 V CB 0.845 32.707 31.823 0.065 0.000 1.009 142 V HN 1.005 nan 8.190 nan 0.000 0.431 143 H N 5.013 124.123 119.070 0.067 0.000 2.352 143 H HA -0.142 4.414 4.556 0.000 0.000 0.299 143 H C 2.167 177.503 175.328 0.013 0.000 1.097 143 H CA 2.006 58.065 56.048 0.018 0.000 1.311 143 H CB 0.185 29.944 29.762 -0.005 0.000 1.377 143 H HN 0.609 nan 8.280 nan 0.000 0.504 144 R N -0.548 120.103 120.500 0.252 0.000 2.351 144 R HA -0.234 4.106 4.340 0.000 0.000 0.152 144 R C -0.079 176.316 176.300 0.158 0.000 0.888 144 R CA 1.940 58.131 56.100 0.151 0.000 1.886 144 R CB -1.923 28.429 30.300 0.086 0.000 0.907 144 R HN 0.532 nan 8.270 nan 0.000 0.665 145 D N 0.960 121.531 120.400 0.284 0.000 2.970 145 D HA 0.203 4.843 4.640 0.000 0.000 0.282 145 D C -0.285 176.087 176.300 0.121 0.000 1.291 145 D CA -0.144 53.959 54.000 0.171 0.000 0.967 145 D CB -0.181 40.688 40.800 0.114 0.000 1.017 145 D HN 0.166 nan 8.370 nan 0.000 0.512 146 L N 2.633 123.728 121.223 -0.213 0.000 2.648 146 L HA 0.227 4.567 4.340 0.000 0.000 0.238 146 L C 0.544 177.198 176.870 -0.360 0.000 1.316 146 L CA -0.455 54.000 54.840 -0.641 0.000 1.241 146 L CB -0.545 41.036 42.059 -0.796 0.000 1.499 146 L HN 0.052 nan 8.230 nan 0.000 0.411 147 K N 0.758 120.958 120.400 -0.334 0.000 2.120 147 K HA 0.381 4.701 4.320 0.000 0.000 0.245 147 K C -2.159 174.121 176.600 -0.533 0.000 1.024 147 K CA -1.578 54.321 56.287 -0.646 0.000 0.906 147 K CB 0.026 32.215 32.500 -0.518 0.000 1.051 147 K HN -0.047 nan 8.250 nan 0.000 0.491 148 P HA -0.172 nan 4.420 nan 0.000 0.215 148 P C 0.811 178.007 177.300 -0.173 0.000 1.153 148 P CA 1.477 64.405 63.100 -0.287 0.000 0.853 148 P CB 0.068 31.658 31.700 -0.183 0.000 0.788 149 Q N -1.280 118.421 119.800 -0.164 0.000 2.576 149 Q HA -0.135 4.205 4.340 0.000 0.000 0.218 149 Q C 0.906 176.898 176.000 -0.014 0.000 0.983 149 Q CA 0.713 56.488 55.803 -0.046 0.000 0.920 149 Q CB -0.539 28.181 28.738 -0.030 0.000 0.973 149 Q HN 0.350 nan 8.270 nan 0.000 0.528 150 N N -0.688 117.945 118.700 -0.112 0.000 2.332 150 N HA 0.078 4.818 4.740 0.000 0.000 0.190 150 N C -0.059 175.352 175.510 -0.166 0.000 1.117 150 N CA 0.131 53.075 53.050 -0.178 0.000 0.883 150 N CB 0.866 39.281 38.487 -0.121 0.000 1.089 150 N HN 0.071 nan 8.380 nan 0.000 0.480 151 I N 2.375 122.865 120.570 -0.134 0.000 2.441 151 I HA 0.192 4.362 4.170 0.000 0.000 0.287 151 I C 0.362 176.428 176.117 -0.085 0.000 1.049 151 I CA -0.255 60.974 61.300 -0.118 0.000 1.381 151 I CB 0.179 38.108 38.000 -0.119 0.000 1.409 151 I HN -0.138 nan 8.210 nan 0.000 0.523 152 L N 6.281 127.450 121.223 -0.090 0.000 2.325 152 L HA 0.574 4.914 4.340 0.000 0.000 0.278 152 L C -0.414 176.401 176.870 -0.093 0.000 1.023 152 L CA -0.922 53.875 54.840 -0.071 0.000 0.811 152 L CB 2.106 44.114 42.059 -0.085 0.000 1.249 152 L HN 0.204 nan 8.230 nan 0.000 0.431 153 V N 1.136 121.002 119.914 -0.080 0.000 2.378 153 V HA 0.270 4.390 4.120 0.000 0.000 0.288 153 V C 0.563 176.614 176.094 -0.073 0.000 1.016 153 V CA -0.628 61.591 62.300 -0.134 0.000 0.840 153 V CB 1.554 33.240 31.823 -0.228 0.000 0.994 153 V HN 0.933 nan 8.190 nan 0.000 0.431 154 T N 1.447 115.955 114.554 -0.078 0.000 2.698 154 T HA 0.083 4.433 4.350 0.000 0.000 0.295 154 T C 1.613 176.310 174.700 -0.005 0.000 1.007 154 T CA 0.586 62.662 62.100 -0.040 0.000 0.980 154 T CB 1.026 69.870 68.868 -0.041 0.000 1.036 154 T HN 0.563 nan 8.240 nan 0.000 0.526 155 S N 0.348 116.056 115.700 0.013 0.000 2.370 155 S HA -0.145 4.325 4.470 0.000 0.000 0.226 155 S C 1.888 176.505 174.600 0.028 0.000 1.033 155 S CA 1.666 59.886 58.200 0.034 0.000 1.011 155 S CB -1.184 62.035 63.200 0.031 0.000 0.852 155 S HN 0.969 nan 8.310 nan 0.000 0.457 156 S N -0.107 115.596 115.700 0.005 0.000 2.743 156 S HA 0.416 4.886 4.470 0.000 0.000 0.230 156 S C 1.270 175.855 174.600 -0.025 0.000 0.950 156 S CA 0.501 58.699 58.200 -0.003 0.000 0.976 156 S CB -0.528 62.666 63.200 -0.011 0.000 0.779 156 S HN 1.148 nan 8.310 nan 0.000 0.487 157 G N 1.219 109.994 108.800 -0.042 0.000 2.233 157 G HA2 -0.352 3.608 3.960 0.000 0.000 0.270 157 G HA3 -0.352 3.608 3.960 0.000 0.000 0.270 157 G C -0.089 174.735 174.900 -0.128 0.000 1.011 157 G CA 0.589 45.615 45.100 -0.122 0.000 0.762 157 G HN 0.901 nan 8.290 nan 0.000 0.511 158 Q N -0.010 119.734 119.800 -0.093 0.000 2.279 158 Q HA 0.650 4.990 4.340 0.000 0.000 0.256 158 Q C 0.276 176.214 176.000 -0.103 0.000 0.937 158 Q CA -0.699 55.053 55.803 -0.085 0.000 0.933 158 Q CB 0.603 29.302 28.738 -0.066 0.000 1.189 158 Q HN 0.401 nan 8.270 nan 0.000 0.417 159 I N 3.792 124.299 120.570 -0.105 0.000 2.499 159 I HA 0.363 4.534 4.170 0.000 0.000 0.296 159 I C -0.154 175.906 176.117 -0.094 0.000 0.992 159 I CA -0.705 60.528 61.300 -0.111 0.000 1.297 159 I CB 1.317 39.246 38.000 -0.118 0.000 1.410 159 I HN 0.655 nan 8.210 nan 0.000 0.507 160 K N 6.093 126.436 120.400 -0.095 0.000 2.513 160 K HA 0.517 4.837 4.320 0.000 0.000 0.251 160 K C -1.298 175.248 176.600 -0.091 0.000 0.939 160 K CA -0.624 55.611 56.287 -0.086 0.000 0.793 160 K CB 2.359 34.804 32.500 -0.092 0.000 1.241 160 K HN 0.421 nan 8.250 nan 0.000 0.431 161 L N 2.185 123.366 121.223 -0.070 0.000 2.436 161 L HA 0.701 5.041 4.340 0.000 0.000 0.265 161 L C 0.052 176.857 176.870 -0.108 0.000 1.168 161 L CA -0.143 54.663 54.840 -0.056 0.000 0.815 161 L CB 1.174 43.238 42.059 0.009 0.000 1.109 161 L HN 0.859 nan 8.230 nan 0.000 0.462 162 A N 1.960 124.686 122.820 -0.157 0.000 2.567 162 A HA 0.546 4.866 4.320 0.000 0.000 0.291 162 A C -1.982 175.311 177.584 -0.485 0.000 1.048 162 A CA -0.600 51.204 52.037 -0.389 0.000 0.661 162 A CB 1.812 20.486 19.000 -0.543 0.000 1.288 162 A HN 0.670 nan 8.150 nan 0.000 0.424 163 D N -0.847 119.154 120.400 -0.665 0.000 2.896 163 D HA 0.725 5.365 4.640 0.000 0.000 0.241 163 D C -0.729 175.297 176.300 -0.457 0.000 1.188 163 D CA -0.246 53.455 54.000 -0.498 0.000 0.879 163 D CB 0.953 41.536 40.800 -0.362 0.000 1.553 163 D HN 0.186 nan 8.370 nan 0.000 0.515 164 F N 1.634 121.554 119.950 -0.050 0.000 2.752 164 F HA 0.339 4.866 4.527 0.000 0.000 0.310 164 F C 2.220 177.991 175.800 -0.047 0.000 1.097 164 F CA 0.134 58.104 58.000 -0.051 0.000 1.238 164 F CB 0.311 39.277 39.000 -0.057 0.000 1.061 164 F HN 0.669 nan 8.300 nan 0.000 0.591 165 G N 2.023 110.876 108.800 0.088 0.000 2.284 165 G HA2 -0.414 3.546 3.960 0.000 0.000 0.268 165 G HA3 -0.414 3.546 3.960 0.000 0.000 0.268 165 G C 1.595 176.486 174.900 -0.015 0.000 0.980 165 G CA 0.999 46.097 45.100 -0.003 0.000 0.631 165 G HN 0.506 nan 8.290 nan 0.000 0.548 166 L N -1.974 119.263 121.223 0.023 0.000 2.082 166 L HA 0.134 4.474 4.340 0.000 0.000 0.223 166 L C 1.681 178.530 176.870 -0.035 0.000 1.086 166 L CA 2.198 57.027 54.840 -0.017 0.000 0.793 166 L CB -1.502 40.561 42.059 0.006 0.000 0.896 166 L HN 2.248 nan 8.230 nan 0.000 0.441 167 A N 0.560 123.363 122.820 -0.029 0.000 2.009 167 A HA -0.160 4.160 4.320 0.000 0.000 0.247 167 A C 0.552 178.110 177.584 -0.044 0.000 1.355 167 A CA 0.635 52.646 52.037 -0.044 0.000 0.696 167 A CB -1.528 17.445 19.000 -0.044 0.000 1.175 167 A HN 0.590 nan 8.150 nan 0.000 0.279 168 R N 2.586 123.052 120.500 -0.056 0.000 4.164 168 R HA 0.255 4.596 4.340 0.000 0.000 0.195 168 R C 0.314 176.586 176.300 -0.047 0.000 1.712 168 R CA -0.288 55.786 56.100 -0.044 0.000 1.457 168 R CB -0.612 29.662 30.300 -0.044 0.000 1.387 168 R HN 0.717 nan 8.270 nan 0.000 0.785 169 I N 3.438 123.998 120.570 -0.017 0.000 2.742 169 I HA -0.168 4.002 4.170 0.000 0.000 0.287 169 I C 0.520 176.700 176.117 0.104 0.000 1.186 169 I CA 0.604 61.918 61.300 0.022 0.000 1.417 169 I CB -0.245 37.769 38.000 0.023 0.000 1.377 169 I HN 0.319 nan 8.210 nan 0.000 0.556 170 Y N 6.861 127.152 120.300 -0.015 0.000 2.480 170 Y HA 0.527 5.077 4.550 0.000 0.000 0.323 170 Y C 0.174 176.142 175.900 0.113 0.000 1.267 170 Y CA -0.709 57.417 58.100 0.043 0.000 1.336 170 Y CB 1.535 40.034 38.460 0.066 0.000 1.361 170 Y HN 0.623 nan 8.280 nan 0.000 0.518 171 S N 2.166 117.515 115.700 -0.586 0.000 2.571 171 S HA 0.537 5.007 4.470 0.000 0.000 0.284 171 S C -1.222 172.777 174.600 -1.003 0.000 1.128 171 S CA -0.798 57.123 58.200 -0.466 0.000 0.970 171 S CB 0.689 63.746 63.200 -0.237 0.000 1.039 171 S HN 0.466 nan 8.310 nan 0.000 0.485 172 F N 1.812 121.509 119.950 -0.422 0.000 2.426 172 F HA 0.315 4.842 4.527 0.000 0.000 0.309 172 F C 1.629 177.364 175.800 -0.108 0.000 1.246 172 F CA -0.095 57.793 58.000 -0.186 0.000 1.229 172 F CB 0.325 39.351 39.000 0.044 0.000 1.255 172 F HN 0.561 nan 8.300 nan 0.000 0.558 173 Q N 2.099 122.021 119.800 0.204 0.000 2.281 173 Q HA -0.313 4.027 4.340 0.000 0.000 0.351 173 Q C 1.360 177.399 176.000 0.065 0.000 1.162 173 Q CA 1.059 56.938 55.803 0.126 0.000 1.175 173 Q CB -1.059 27.772 28.738 0.155 0.000 1.365 173 Q HN 0.908 nan 8.270 nan 0.000 0.294 174 M N -0.524 119.092 119.600 0.026 0.000 7.239 174 M HA -0.424 4.056 4.480 0.000 0.000 0.279 174 M C 1.541 177.851 176.300 0.017 0.000 0.477 174 M CA 3.371 58.680 55.300 0.015 0.000 1.300 174 M CB -2.247 30.367 32.600 0.023 0.000 0.504 174 M HN 0.864 nan 8.290 nan 0.000 0.390 175 A N 0.419 123.256 122.820 0.027 0.000 2.302 175 A HA 0.745 5.065 4.320 0.000 0.000 0.219 175 A C 1.342 178.946 177.584 0.033 0.000 1.243 175 A CA 1.658 53.710 52.037 0.025 0.000 0.856 175 A CB -0.929 18.084 19.000 0.022 0.000 0.893 175 A HN 2.702 nan 8.150 nan 0.000 0.491 176 L N -1.038 120.216 121.223 0.051 0.000 3.291 176 L HA 0.439 4.779 4.340 0.000 0.000 0.307 176 L C 0.686 177.616 176.870 0.100 0.000 1.303 176 L CA 0.033 54.912 54.840 0.066 0.000 0.949 176 L CB -1.361 40.746 42.059 0.079 0.000 1.375 176 L HN 0.152 nan 8.230 nan 0.000 0.596 177 T N 2.046 116.638 114.554 0.063 0.000 3.042 177 T HA 0.116 4.466 4.350 0.000 0.000 0.220 177 T C 0.955 175.713 174.700 0.096 0.000 1.051 177 T CA 1.037 63.168 62.100 0.052 0.000 2.347 177 T CB -0.922 67.946 68.868 0.001 0.000 1.061 177 T HN 0.706 nan 8.240 nan 0.000 0.540 178 S N 2.140 117.968 115.700 0.212 0.000 2.499 178 S HA 0.379 4.849 4.470 0.000 0.000 0.279 178 S C 0.515 175.326 174.600 0.353 0.000 1.219 178 S CA -0.788 57.522 58.200 0.182 0.000 1.062 178 S CB 1.577 64.731 63.200 -0.076 0.000 0.978 178 S HN 0.530 nan 8.310 nan 0.000 0.489 179 V N 4.679 124.722 119.914 0.215 0.000 3.133 179 V HA 0.786 4.906 4.120 0.000 0.000 0.305 179 V C -0.053 176.237 176.094 0.326 0.000 1.084 179 V CA 0.227 62.659 62.300 0.220 0.000 1.089 179 V CB 1.594 33.490 31.823 0.121 0.000 1.073 179 V HN 0.749 nan 8.190 nan 0.000 0.477 180 V N 3.988 124.083 119.914 0.303 0.000 3.121 180 V HA 0.305 4.425 4.120 0.000 0.000 0.263 180 V C -0.760 175.433 176.094 0.164 0.000 1.795 180 V CA 0.094 62.577 62.300 0.305 0.000 0.979 180 V CB 1.815 33.987 31.823 0.581 0.000 1.335 180 V HN 1.002 nan 8.190 nan 0.000 0.462 181 V N 5.311 125.266 119.914 0.067 0.000 2.955 181 V HA 0.351 4.471 4.120 0.000 0.000 0.379 181 V C 0.716 176.708 176.094 -0.169 0.000 1.288 181 V CA 0.888 63.170 62.300 -0.031 0.000 1.358 181 V CB -0.525 31.289 31.823 -0.016 0.000 1.406 181 V HN 2.174 nan 8.190 nan 0.000 0.569 182 T N 0.501 114.830 114.554 -0.375 0.000 2.348 182 T HA -0.246 4.104 4.350 0.000 0.000 0.523 182 T C 0.178 174.579 174.700 -0.498 0.000 0.831 182 T CA 1.294 62.810 62.100 -0.973 0.000 2.766 182 T CB -1.796 66.505 68.868 -0.946 0.000 1.696 182 T HN 1.127 nan 8.240 nan 0.000 0.448 183 L N -1.434 119.599 121.223 -0.316 0.000 3.168 183 L HA 0.445 4.785 4.340 0.000 0.000 0.277 183 L C 1.459 178.452 176.870 0.204 0.000 1.245 183 L CA -1.029 53.824 54.840 0.022 0.000 1.035 183 L CB -0.115 41.987 42.059 0.072 0.000 1.399 183 L HN 0.490 nan 8.230 nan 0.000 0.580 184 W N 0.219 121.532 121.300 0.023 0.000 2.421 184 W HA -0.033 4.627 4.660 0.000 0.000 0.270 184 W C 1.226 177.572 176.519 -0.288 0.000 1.233 184 W CA 0.431 57.657 57.345 -0.199 0.000 1.226 184 W CB -1.017 28.153 29.460 -0.484 0.000 1.121 184 W HN 0.359 nan 8.180 nan 0.000 0.579 185 Y N -0.052 120.432 120.300 0.306 0.000 2.468 185 Y HA 0.248 4.798 4.550 0.000 0.000 0.268 185 Y C 1.257 177.329 175.900 0.286 0.000 1.177 185 Y CA -0.564 57.685 58.100 0.249 0.000 1.265 185 Y CB -0.494 38.041 38.460 0.125 0.000 1.103 185 Y HN -0.430 nan 8.280 nan 0.000 0.522 186 R N 1.588 122.276 120.500 0.313 0.000 2.491 186 R HA 0.386 4.726 4.340 0.000 0.000 0.283 186 R C 0.370 176.701 176.300 0.052 0.000 1.072 186 R CA -0.167 56.029 56.100 0.160 0.000 1.048 186 R CB 0.481 30.811 30.300 0.049 0.000 0.983 186 R HN 0.240 nan 8.270 nan 0.000 0.450 187 A N 5.202 127.901 122.820 -0.201 0.000 2.366 187 A HA 0.320 4.640 4.320 0.000 0.000 0.249 187 A C -1.422 175.579 177.584 -0.972 0.000 1.084 187 A CA -1.174 50.296 52.037 -0.944 0.000 0.794 187 A CB 0.105 18.768 19.000 -0.562 0.000 1.034 187 A HN 0.422 nan 8.150 nan 0.000 0.491 188 P HA -0.130 nan 4.420 nan 0.000 0.217 188 P C 0.860 177.618 177.300 -0.902 0.000 1.150 188 P CA 1.600 63.947 63.100 -1.256 0.000 0.832 188 P CB 0.114 30.594 31.700 -2.032 0.000 0.787 189 E N -0.082 119.633 120.200 -0.809 0.000 2.026 189 E HA -0.208 4.142 4.350 0.000 0.000 0.206 189 E C 1.993 178.380 176.600 -0.354 0.000 1.028 189 E CA 2.121 58.224 56.400 -0.494 0.000 0.845 189 E CB -1.430 28.048 29.700 -0.370 0.000 0.772 189 E HN 0.137 nan 8.360 nan 0.000 0.462 190 V N -0.181 119.552 119.914 -0.302 0.000 2.568 190 V HA -0.236 3.884 4.120 0.000 0.000 0.253 190 V C 2.133 178.115 176.094 -0.188 0.000 1.072 190 V CA 1.491 63.674 62.300 -0.196 0.000 1.084 190 V CB -0.818 30.921 31.823 -0.140 0.000 0.676 190 V HN 0.193 nan 8.190 nan 0.000 0.469 191 L N -0.910 120.153 121.223 -0.268 0.000 1.973 191 L HA -0.080 4.261 4.340 0.000 0.000 0.208 191 L C 2.559 179.328 176.870 -0.168 0.000 1.073 191 L CA 1.400 56.111 54.840 -0.216 0.000 0.746 191 L CB -0.551 41.326 42.059 -0.305 0.000 0.891 191 L HN 0.300 nan 8.230 nan 0.000 0.433 192 L N -0.789 120.292 121.223 -0.236 0.000 2.265 192 L HA -0.085 4.256 4.340 0.000 0.000 0.215 192 L C 0.500 177.322 176.870 -0.080 0.000 1.117 192 L CA 1.044 55.798 54.840 -0.142 0.000 0.782 192 L CB -0.927 40.984 42.059 -0.247 0.000 0.914 192 L HN 0.368 nan 8.230 nan 0.000 0.441 193 Q N -0.218 119.514 119.800 -0.114 0.000 2.369 193 Q HA -0.159 4.181 4.340 0.000 0.000 0.339 193 Q C 0.520 176.483 176.000 -0.061 0.000 1.305 193 Q CA 0.863 56.620 55.803 -0.077 0.000 0.876 193 Q CB -1.512 27.201 28.738 -0.041 0.000 1.016 193 Q HN 0.580 nan 8.270 nan 0.000 0.313 194 S N -0.817 114.836 115.700 -0.079 0.000 2.822 194 S HA 0.470 4.940 4.470 0.000 0.000 0.251 194 S C 0.118 174.680 174.600 -0.063 0.000 0.946 194 S CA 0.542 58.708 58.200 -0.057 0.000 1.377 194 S CB 1.078 64.248 63.200 -0.051 0.000 1.230 194 S HN 0.916 nan 8.310 nan 0.000 0.671 195 S N -1.004 114.649 115.700 -0.078 0.000 2.690 195 S HA 0.485 4.955 4.470 0.000 0.000 0.264 195 S C -1.920 172.632 174.600 -0.080 0.000 1.040 195 S CA 0.052 58.208 58.200 -0.073 0.000 0.869 195 S CB 0.204 63.356 63.200 -0.080 0.000 1.132 195 S HN 1.668 nan 8.310 nan 0.000 0.474 196 Y N -0.610 119.649 120.300 -0.068 0.000 2.803 196 Y HA 0.761 5.311 4.550 0.000 0.000 0.265 196 Y C -0.038 175.830 175.900 -0.053 0.000 0.992 196 Y CA -0.101 57.964 58.100 -0.058 0.000 1.174 196 Y CB -0.468 37.969 38.460 -0.038 0.000 1.154 196 Y HN 1.475 nan 8.280 nan 0.000 0.582 197 A N 0.260 123.038 122.820 -0.071 0.000 2.249 197 A HA 0.535 4.855 4.320 0.000 0.000 0.281 197 A C 1.599 179.118 177.584 -0.108 0.000 1.127 197 A CA 0.561 52.549 52.037 -0.082 0.000 0.833 197 A CB -0.156 18.793 19.000 -0.085 0.000 1.140 197 A HN 0.875 nan 8.150 nan 0.000 0.502 198 T N 1.078 115.524 114.554 -0.179 0.000 2.665 198 T HA -0.083 4.267 4.350 0.000 0.000 0.268 198 T C -0.836 173.645 174.700 -0.366 0.000 1.035 198 T CA 2.499 64.358 62.100 -0.401 0.000 1.151 198 T CB -1.071 67.478 68.868 -0.530 0.000 0.862 198 T HN 0.534 nan 8.240 nan 0.000 0.438 199 P HA 0.078 nan 4.420 nan 0.000 0.239 199 P C 1.222 178.530 177.300 0.015 0.000 1.184 199 P CA 0.249 63.316 63.100 -0.056 0.000 0.760 199 P CB -0.163 31.515 31.700 -0.036 0.000 0.884 200 V N 0.129 120.036 119.914 -0.011 0.000 2.343 200 V HA -0.240 3.880 4.120 0.000 0.000 0.247 200 V C 1.993 178.158 176.094 0.118 0.000 1.051 200 V CA 1.997 64.307 62.300 0.015 0.000 1.036 200 V CB -0.913 30.899 31.823 -0.017 0.000 0.654 200 V HN 0.167 nan 8.190 nan 0.000 0.451 201 D N -0.091 120.389 120.400 0.133 0.000 2.097 201 D HA -0.169 4.471 4.640 0.000 0.000 0.195 201 D C 2.103 178.494 176.300 0.151 0.000 0.989 201 D CA 1.222 55.307 54.000 0.141 0.000 0.827 201 D CB -0.278 40.650 40.800 0.212 0.000 0.966 201 D HN 0.330 nan 8.370 nan 0.000 0.456 202 L N 0.700 122.036 121.223 0.188 0.000 2.129 202 L HA -0.170 4.170 4.340 0.000 0.000 0.212 202 L C 2.328 179.307 176.870 0.182 0.000 1.087 202 L CA 1.225 56.162 54.840 0.162 0.000 0.757 202 L CB -0.102 42.053 42.059 0.159 0.000 0.896 202 L HN 0.279 nan 8.230 nan 0.000 0.434 203 W N -0.419 120.891 121.300 0.016 0.000 2.381 203 W HA -0.186 4.474 4.660 0.000 0.000 0.301 203 W C 2.255 178.809 176.519 0.057 0.000 1.205 203 W CA 1.484 58.834 57.345 0.009 0.000 1.285 203 W CB -0.276 29.148 29.460 -0.060 0.000 1.133 203 W HN 0.147 nan 8.180 nan 0.000 0.521 204 S N 1.228 117.053 115.700 0.208 0.000 2.356 204 S HA -0.241 4.229 4.470 0.000 0.000 0.223 204 S C 2.039 176.665 174.600 0.043 0.000 1.032 204 S CA 2.157 60.435 58.200 0.130 0.000 1.005 204 S CB -1.178 62.109 63.200 0.145 0.000 0.867 204 S HN 0.339 nan 8.310 nan 0.000 0.449 205 V N 1.759 121.687 119.914 0.024 0.000 2.380 205 V HA -0.127 3.993 4.120 0.000 0.000 0.251 205 V C 2.098 178.221 176.094 0.048 0.000 1.063 205 V CA 2.262 64.567 62.300 0.009 0.000 1.055 205 V CB -1.584 30.230 31.823 -0.015 0.000 0.657 205 V HN 0.426 nan 8.190 nan 0.000 0.455 206 G N -1.128 107.669 108.800 -0.006 0.000 2.404 206 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 206 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 206 G C 1.658 176.526 174.900 -0.054 0.000 1.174 206 G CA 1.248 46.340 45.100 -0.012 0.000 0.780 206 G HN 0.601 nan 8.290 nan 0.000 0.537 207 C N 0.447 119.645 119.300 -0.171 0.000 2.413 207 C HA -0.019 4.441 4.460 0.000 0.000 0.276 207 C C 2.851 177.894 174.990 0.088 0.000 1.236 207 C CA 0.609 59.581 59.018 -0.078 0.000 1.735 207 C CB -1.021 26.710 27.740 -0.015 0.000 2.031 207 C HN 0.471 nan 8.230 nan 0.000 0.474 208 I N -0.050 120.633 120.570 0.189 0.000 2.226 208 I HA -0.204 3.966 4.170 0.000 0.000 0.245 208 I C 2.463 178.708 176.117 0.213 0.000 1.100 208 I CA 1.505 62.928 61.300 0.206 0.000 1.374 208 I CB -0.575 37.493 38.000 0.112 0.000 1.057 208 I HN 0.253 nan 8.210 nan 0.000 0.413 209 F N 2.181 122.138 119.950 0.012 0.000 2.095 209 F HA -0.253 4.275 4.527 0.000 0.000 0.298 209 F C 2.481 178.366 175.800 0.141 0.000 1.104 209 F CA 1.360 59.377 58.000 0.029 0.000 1.232 209 F CB -0.911 38.087 39.000 -0.002 0.000 0.987 209 F HN 0.035 nan 8.300 nan 0.000 0.475 210 A N -0.092 122.765 122.820 0.062 0.000 1.883 210 A HA -0.265 4.055 4.320 0.000 0.000 0.217 210 A C 2.267 179.906 177.584 0.092 0.000 1.186 210 A CA 1.791 53.797 52.037 -0.052 0.000 0.624 210 A CB -1.135 17.746 19.000 -0.199 0.000 0.822 210 A HN 0.548 nan 8.150 nan 0.000 0.444 211 E N -0.956 119.285 120.200 0.069 0.000 2.209 211 E HA -0.197 4.153 4.350 0.000 0.000 0.196 211 E C 1.970 178.634 176.600 0.107 0.000 0.993 211 E CA 1.141 57.590 56.400 0.083 0.000 0.819 211 E CB -0.134 29.645 29.700 0.133 0.000 0.745 211 E HN 0.506 nan 8.360 nan 0.000 0.477 212 M N -0.251 119.412 119.600 0.104 0.000 2.065 212 M HA -0.175 4.305 4.480 0.000 0.000 0.259 212 M C 2.052 178.326 176.300 -0.043 0.000 1.071 212 M CA 1.584 56.889 55.300 0.008 0.000 1.109 212 M CB -1.175 31.374 32.600 -0.084 0.000 1.313 212 M HN 0.182 nan 8.290 nan 0.000 0.408 213 F N 0.192 120.167 119.950 0.042 0.000 2.102 213 F HA -0.152 4.375 4.527 0.000 0.000 0.298 213 F C 2.698 178.494 175.800 -0.006 0.000 1.105 213 F CA 1.264 59.267 58.000 0.006 0.000 1.239 213 F CB -0.818 38.139 39.000 -0.071 0.000 0.991 213 F HN 0.135 nan 8.300 nan 0.000 0.474 214 R N 0.370 120.985 120.500 0.192 0.000 2.097 214 R HA -0.164 4.176 4.340 0.000 0.000 0.236 214 R C 0.805 177.134 176.300 0.048 0.000 1.135 214 R CA 1.732 57.880 56.100 0.080 0.000 0.934 214 R CB -0.609 29.704 30.300 0.022 0.000 0.846 214 R HN 0.188 nan 8.270 nan 0.000 0.431 215 R N -0.247 120.285 120.500 0.052 0.000 3.758 215 R HA -0.121 4.219 4.340 0.000 0.000 0.299 215 R C -0.583 175.731 176.300 0.022 0.000 1.182 215 R CA 0.736 56.860 56.100 0.041 0.000 0.809 215 R CB -0.842 29.474 30.300 0.027 0.000 1.249 215 R HN 0.079 nan 8.270 nan 0.000 0.497 216 K N -0.436 119.967 120.400 0.005 0.000 2.579 216 K HA 0.260 4.580 4.320 0.000 0.000 0.257 216 K C -2.921 173.627 176.600 -0.088 0.000 0.950 216 K CA -2.198 54.064 56.287 -0.043 0.000 0.862 216 K CB 2.037 34.505 32.500 -0.054 0.000 1.317 216 K HN -0.302 nan 8.250 nan 0.000 0.436 217 P HA 0.089 nan 4.420 nan 0.000 0.267 217 P C 0.910 177.989 177.300 -0.369 0.000 1.200 217 P CA -0.167 62.802 63.100 -0.217 0.000 0.772 217 P CB 0.735 32.230 31.700 -0.343 0.000 0.855 218 L N 1.649 122.581 121.223 -0.485 0.000 2.109 218 L HA 0.071 4.412 4.340 0.000 0.000 0.207 218 L C -0.005 176.251 176.870 -1.024 0.000 1.086 218 L CA 1.431 55.739 54.840 -0.887 0.000 0.760 218 L CB 0.040 41.313 42.059 -1.309 0.000 0.910 218 L HN 0.303 nan 8.230 nan 0.000 0.437 219 F N -0.623 119.113 119.950 -0.357 0.000 2.716 219 F HA 0.379 4.906 4.527 0.000 0.000 0.354 219 F C -0.152 175.334 175.800 -0.524 0.000 1.168 219 F CA -0.735 57.069 58.000 -0.327 0.000 1.045 219 F CB 0.908 39.802 39.000 -0.176 0.000 1.311 219 F HN -0.315 nan 8.300 nan 0.000 0.477 220 R N 1.834 122.009 120.500 -0.541 0.000 2.565 220 R HA 0.450 4.790 4.340 0.000 0.000 0.286 220 R C 0.591 176.740 176.300 -0.252 0.000 1.256 220 R CA -0.353 55.022 56.100 -1.207 0.000 1.238 220 R CB 0.625 30.169 30.300 -1.259 0.000 1.153 220 R HN 0.761 nan 8.270 nan 0.000 0.553 221 G N -0.204 108.631 108.800 0.057 0.000 2.507 221 G HA2 0.197 4.157 3.960 0.000 0.000 0.271 221 G HA3 0.197 4.157 3.960 0.000 0.000 0.271 221 G C 0.649 176.021 174.900 0.787 0.000 1.189 221 G CA -0.417 44.929 45.100 0.411 0.000 0.859 221 G HN 0.554 nan 8.290 nan 0.000 0.542 222 S N -0.198 115.754 115.700 0.419 0.000 2.541 222 S HA 0.234 4.704 4.470 0.000 0.000 0.219 222 S C 1.426 176.176 174.600 0.249 0.000 1.025 222 S CA 0.758 59.166 58.200 0.347 0.000 0.917 222 S CB -0.293 62.727 63.200 -0.300 0.000 0.859 222 S HN 0.703 nan 8.310 nan 0.000 0.584 223 S N 0.717 116.494 115.700 0.128 0.000 2.707 223 S HA 0.342 4.812 4.470 0.000 0.000 0.276 223 S C 0.117 174.789 174.600 0.121 0.000 1.179 223 S CA -0.287 57.978 58.200 0.108 0.000 0.992 223 S CB 0.847 64.087 63.200 0.066 0.000 1.030 223 S HN 0.326 nan 8.310 nan 0.000 0.554 224 D N 0.454 120.909 120.400 0.091 0.000 2.219 224 D HA -0.054 4.586 4.640 0.000 0.000 0.205 224 D C 1.626 177.968 176.300 0.071 0.000 0.970 224 D CA 0.762 54.803 54.000 0.068 0.000 0.851 224 D CB -0.001 40.825 40.800 0.043 0.000 0.943 224 D HN 0.225 nan 8.370 nan 0.000 0.488 225 V N 0.351 120.331 119.914 0.110 0.000 2.346 225 V HA -0.174 3.946 4.120 0.000 0.000 0.244 225 V C 1.857 178.061 176.094 0.184 0.000 1.037 225 V CA 1.730 64.143 62.300 0.188 0.000 1.029 225 V CB -0.095 31.847 31.823 0.198 0.000 0.663 225 V HN 0.069 nan 8.190 nan 0.000 0.454 226 D N -0.269 120.210 120.400 0.132 0.000 2.127 226 D HA -0.299 4.341 4.640 0.000 0.000 0.190 226 D C 2.120 178.478 176.300 0.096 0.000 1.000 226 D CA 2.393 56.459 54.000 0.111 0.000 0.839 226 D CB -0.332 40.505 40.800 0.062 0.000 0.955 226 D HN 0.571 nan 8.370 nan 0.000 0.446 227 Q N -0.187 119.670 119.800 0.094 0.000 2.112 227 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 227 Q C 2.257 178.207 176.000 -0.082 0.000 0.987 227 Q CA 1.124 56.958 55.803 0.052 0.000 0.858 227 Q CB -0.694 28.105 28.738 0.102 0.000 0.905 227 Q HN 0.373 nan 8.270 nan 0.000 0.420 228 L N -0.376 120.772 121.223 -0.125 0.000 2.079 228 L HA -0.106 4.234 4.340 0.000 0.000 0.210 228 L C 1.928 178.555 176.870 -0.405 0.000 1.081 228 L CA 2.264 56.905 54.840 -0.333 0.000 0.752 228 L CB -1.450 40.386 42.059 -0.372 0.000 0.896 228 L HN 0.504 nan 8.230 nan 0.000 0.433 229 G N -0.260 108.423 108.800 -0.195 0.000 2.464 229 G HA2 -0.243 3.717 3.960 0.000 0.000 0.214 229 G HA3 -0.243 3.717 3.960 0.000 0.000 0.214 229 G C 1.582 176.485 174.900 0.005 0.000 1.218 229 G CA 0.524 45.608 45.100 -0.027 0.000 0.794 229 G HN 0.304 nan 8.290 nan 0.000 0.542 230 K N 0.058 120.479 120.400 0.035 0.000 2.071 230 K HA -0.215 4.105 4.320 0.000 0.000 0.217 230 K C 2.422 179.041 176.600 0.031 0.000 1.054 230 K CA 1.638 57.969 56.287 0.074 0.000 0.937 230 K CB -0.482 32.087 32.500 0.114 0.000 0.719 230 K HN 0.343 nan 8.250 nan 0.000 0.454 231 I N 1.287 121.702 120.570 -0.259 0.000 2.118 231 I HA -0.333 3.838 4.170 0.000 0.000 0.241 231 I C 2.322 178.384 176.117 -0.090 0.000 1.070 231 I CA 1.417 62.378 61.300 -0.566 0.000 1.327 231 I CB -0.308 37.364 38.000 -0.547 0.000 1.034 231 I HN 0.145 nan 8.210 nan 0.000 0.405 232 L N -0.173 121.039 121.223 -0.018 0.000 2.042 232 L HA -0.258 4.082 4.340 0.000 0.000 0.210 232 L C 2.052 179.000 176.870 0.130 0.000 1.076 232 L CA 1.613 56.517 54.840 0.105 0.000 0.749 232 L CB -1.050 41.087 42.059 0.129 0.000 0.893 232 L HN 0.236 nan 8.230 nan 0.000 0.432 233 D N -0.147 120.327 120.400 0.122 0.000 2.158 233 D HA -0.174 4.466 4.640 0.000 0.000 0.197 233 D C 2.154 178.537 176.300 0.138 0.000 0.995 233 D CA 1.260 55.339 54.000 0.132 0.000 0.846 233 D CB -0.010 40.864 40.800 0.123 0.000 0.941 233 D HN 0.054 nan 8.370 nan 0.000 0.456 234 V N 0.668 120.663 119.914 0.135 0.000 2.284 234 V HA -0.128 3.992 4.120 0.000 0.000 0.236 234 V C 2.334 178.549 176.094 0.202 0.000 1.044 234 V CA 1.339 63.697 62.300 0.095 0.000 1.019 234 V CB -0.614 31.185 31.823 -0.039 0.000 0.657 234 V HN 0.247 nan 8.190 nan 0.000 0.465 235 I N 0.023 120.726 120.570 0.221 0.000 2.118 235 I HA 0.194 4.364 4.170 0.000 0.000 0.241 235 I C 1.073 177.298 176.117 0.180 0.000 1.070 235 I CA 1.588 63.020 61.300 0.219 0.000 1.327 235 I CB -0.910 37.251 38.000 0.269 0.000 1.034 235 I HN 0.505 nan 8.210 nan 0.000 0.405 236 G N 0.943 109.842 108.800 0.165 0.000 2.592 236 G HA2 -0.012 3.948 3.960 0.000 0.000 0.685 236 G HA3 -0.012 3.948 3.960 0.000 0.000 0.685 236 G C -0.979 173.992 174.900 0.117 0.000 1.278 236 G CA -0.536 44.642 45.100 0.129 0.000 0.822 236 G HN 0.405 nan 8.290 nan 0.000 0.652 237 L N 3.730 125.013 121.223 0.100 0.000 2.597 237 L HA 0.233 4.573 4.340 0.000 0.000 0.271 237 L C -0.771 176.099 176.870 -0.001 0.000 1.157 237 L CA -1.039 53.847 54.840 0.077 0.000 0.928 237 L CB 0.564 42.670 42.059 0.078 0.000 1.216 237 L HN 0.517 nan 8.230 nan 0.000 0.481 238 P HA 0.099 nan 4.420 nan 0.000 0.272 238 P C -0.085 177.160 177.300 -0.092 0.000 1.240 238 P CA -0.405 62.624 63.100 -0.119 0.000 0.791 238 P CB 0.682 32.192 31.700 -0.317 0.000 0.978 239 G N 0.445 109.209 108.800 -0.059 0.000 2.544 239 G HA2 0.016 3.976 3.960 0.000 0.000 0.242 239 G HA3 0.016 3.976 3.960 0.000 0.000 0.242 239 G C -0.064 174.801 174.900 -0.059 0.000 1.247 239 G CA -0.430 44.639 45.100 -0.052 0.000 0.840 239 G HN 0.654 nan 8.290 nan 0.000 0.578 240 E N 0.782 120.938 120.200 -0.074 0.000 1.954 240 E HA 0.063 4.413 4.350 0.000 0.000 0.272 240 E C 0.922 177.514 176.600 -0.014 0.000 1.170 240 E CA 0.581 56.938 56.400 -0.072 0.000 1.101 240 E CB -0.245 29.394 29.700 -0.101 0.000 1.076 240 E HN 0.766 nan 8.360 nan 0.000 0.449 241 E N 1.114 121.327 120.200 0.023 0.000 2.768 241 E HA -0.066 4.285 4.350 0.000 0.000 0.267 241 E C 0.688 177.330 176.600 0.070 0.000 1.138 241 E CA -0.303 56.121 56.400 0.041 0.000 1.914 241 E CB -0.290 29.423 29.700 0.022 0.000 2.770 241 E HN 0.128 nan 8.360 nan 0.000 1.037 242 D N 0.524 120.956 120.400 0.053 0.000 2.178 242 D HA -0.104 4.536 4.640 0.000 0.000 0.202 242 D C -0.107 176.279 176.300 0.144 0.000 0.974 242 D CA 0.848 54.896 54.000 0.079 0.000 0.841 242 D CB 0.052 40.868 40.800 0.027 0.000 0.953 242 D HN 0.193 nan 8.370 nan 0.000 0.478 243 W N 2.799 124.014 121.300 -0.141 0.000 2.332 243 W HA 0.274 4.934 4.660 0.000 0.000 0.306 243 W C -2.444 174.073 176.519 -0.005 0.000 1.149 243 W CA -2.725 54.575 57.345 -0.075 0.000 1.271 243 W CB 0.400 29.703 29.460 -0.261 0.000 1.243 243 W HN -0.167 nan 8.180 nan 0.000 0.459 244 P HA 0.009 nan 4.420 nan 0.000 0.272 244 P C 1.042 178.515 177.300 0.288 0.000 1.248 244 P CA 0.106 63.367 63.100 0.269 0.000 0.799 244 P CB 0.814 32.608 31.700 0.158 0.000 0.997 245 R N 1.577 122.168 120.500 0.153 0.000 2.052 245 R HA -0.087 4.253 4.340 0.000 0.000 0.224 245 R C 1.632 177.995 176.300 0.104 0.000 1.149 245 R CA 2.043 58.203 56.100 0.100 0.000 0.962 245 R CB -1.184 29.149 30.300 0.055 0.000 0.856 245 R HN 0.666 nan 8.270 nan 0.000 0.433 246 D N 0.935 121.387 120.400 0.087 0.000 2.087 246 D HA -0.140 4.500 4.640 0.000 0.000 0.192 246 D C 0.858 177.213 176.300 0.092 0.000 0.993 246 D CA 0.582 54.625 54.000 0.071 0.000 0.828 246 D CB -0.887 39.942 40.800 0.048 0.000 0.968 246 D HN 0.025 nan 8.370 nan 0.000 0.448 247 V N 1.654 121.632 119.914 0.107 0.000 2.931 247 V HA -0.054 4.066 4.120 0.000 0.000 0.290 247 V C 1.882 178.065 176.094 0.149 0.000 1.315 247 V CA 0.397 62.761 62.300 0.107 0.000 1.393 247 V CB 0.117 31.995 31.823 0.093 0.000 0.887 247 V HN 0.554 nan 8.190 nan 0.000 0.520 248 A N 6.860 129.745 122.820 0.108 0.000 2.654 248 A HA -0.185 4.135 4.320 0.000 0.000 0.228 248 A C 0.795 178.492 177.584 0.188 0.000 1.418 248 A CA 2.063 54.171 52.037 0.119 0.000 1.034 248 A CB -0.843 18.212 19.000 0.091 0.000 0.682 248 A HN 0.870 nan 8.150 nan 0.000 0.524 249 L N 1.281 122.674 121.223 0.284 0.000 2.433 249 L HA 0.248 4.588 4.340 0.000 0.000 0.275 249 L C -2.100 175.089 176.870 0.532 0.000 1.128 249 L CA -1.741 53.336 54.840 0.395 0.000 0.875 249 L CB -0.731 41.711 42.059 0.639 0.000 1.171 249 L HN 0.331 nan 8.230 nan 0.000 0.463 250 P HA 0.065 nan 4.420 nan 0.000 0.271 250 P C 0.800 177.906 177.300 -0.323 0.000 1.216 250 P CA -0.446 62.664 63.100 0.016 0.000 0.771 250 P CB 1.027 32.685 31.700 -0.069 0.000 0.864 251 R N 3.621 123.466 120.500 -1.091 0.000 2.133 251 R HA -0.244 4.096 4.340 0.000 0.000 0.245 251 R C 1.754 177.585 176.300 -0.782 0.000 1.137 251 R CA 2.391 57.350 56.100 -1.901 0.000 0.947 251 R CB -0.864 28.545 30.300 -1.484 0.000 0.865 251 R HN 0.514 nan 8.270 nan 0.000 0.437 252 Q N -0.572 118.951 119.800 -0.463 0.000 2.297 252 Q HA -0.085 4.255 4.340 0.000 0.000 0.208 252 Q C 2.023 177.884 176.000 -0.232 0.000 0.981 252 Q CA 1.765 57.412 55.803 -0.260 0.000 0.876 252 Q CB -0.162 28.459 28.738 -0.195 0.000 0.921 252 Q HN 0.504 nan 8.270 nan 0.000 0.446 253 A N 0.006 122.642 122.820 -0.306 0.000 2.015 253 A HA -0.091 4.230 4.320 0.000 0.000 0.219 253 A C 0.728 177.960 177.584 -0.586 0.000 1.163 253 A CA 0.789 52.557 52.037 -0.448 0.000 0.646 253 A CB -0.193 18.482 19.000 -0.541 0.000 0.806 253 A HN 0.330 nan 8.150 nan 0.000 0.448 254 F N 1.883 121.754 119.950 -0.131 0.000 2.987 254 F HA 0.183 4.710 4.527 0.000 0.000 0.302 254 F C 0.668 176.558 175.800 0.150 0.000 1.221 254 F CA -0.794 57.214 58.000 0.014 0.000 1.307 254 F CB -1.075 38.029 39.000 0.173 0.000 1.108 254 F HN 0.420 nan 8.300 nan 0.000 0.521 255 H N -1.543 117.536 119.070 0.015 0.000 3.106 255 H HA -0.203 4.353 4.556 0.000 0.000 0.265 255 H C 1.406 176.752 175.328 0.029 0.000 0.829 255 H CA -0.029 56.015 56.048 -0.007 0.000 1.429 255 H CB 0.188 29.940 29.762 -0.016 0.000 1.255 255 H HN 0.540 nan 8.280 nan 0.000 0.530 256 S N 2.312 118.072 115.700 0.100 0.000 2.508 256 S HA -0.349 4.121 4.470 0.000 0.000 0.276 256 S C 0.676 175.287 174.600 0.018 0.000 1.154 256 S CA 1.718 59.940 58.200 0.037 0.000 1.079 256 S CB -0.435 62.766 63.200 0.001 0.000 0.922 256 S HN 0.724 nan 8.310 nan 0.000 0.469 257 K N 2.595 122.954 120.400 -0.070 0.000 2.454 257 K HA 0.021 4.341 4.320 0.000 0.000 0.261 257 K C 0.711 177.306 176.600 -0.008 0.000 1.053 257 K CA 1.253 57.468 56.287 -0.120 0.000 1.159 257 K CB -1.140 31.143 32.500 -0.362 0.000 0.786 257 K HN 0.703 nan 8.250 nan 0.000 0.485 258 S N -0.478 115.224 115.700 0.004 0.000 3.913 258 S HA 0.130 4.600 4.470 0.000 0.000 0.694 258 S C -0.375 174.263 174.600 0.063 0.000 1.028 258 S CA -0.097 58.132 58.200 0.048 0.000 1.147 258 S CB -0.722 62.526 63.200 0.082 0.000 0.491 258 S HN 1.365 nan 8.310 nan 0.000 0.680 259 A N 0.191 123.061 122.820 0.085 0.000 2.134 259 A HA 0.343 4.663 4.320 0.000 0.000 0.229 259 A C -0.444 177.204 177.584 0.107 0.000 2.614 259 A CA -0.443 51.648 52.037 0.090 0.000 1.956 259 A CB 0.007 19.042 19.000 0.059 0.000 0.478 259 A HN 0.485 nan 8.150 nan 0.000 0.878 260 Q N 0.931 120.827 119.800 0.161 0.000 2.286 260 Q HA 0.170 4.510 4.340 0.000 0.000 0.290 260 Q C -2.425 173.693 176.000 0.198 0.000 1.049 260 Q CA -0.557 55.371 55.803 0.208 0.000 0.923 260 Q CB 0.185 29.162 28.738 0.398 0.000 1.183 260 Q HN 0.374 nan 8.270 nan 0.000 0.383 261 P HA 0.023 nan 4.420 nan 0.000 0.271 261 P C 0.996 178.199 177.300 -0.162 0.000 1.220 261 P CA -0.318 62.746 63.100 -0.060 0.000 0.768 261 P CB 0.595 32.218 31.700 -0.129 0.000 0.848 262 I N 3.704 124.267 120.570 -0.012 0.000 2.151 262 I HA -0.258 3.912 4.170 0.000 0.000 0.243 262 I C 2.105 178.078 176.117 -0.240 0.000 1.080 262 I CA 1.852 63.172 61.300 0.034 0.000 1.339 262 I CB -0.880 37.115 38.000 -0.008 0.000 1.039 262 I HN 0.536 nan 8.210 nan 0.000 0.409 263 E N 1.082 121.120 120.200 -0.270 0.000 2.233 263 E HA -0.280 4.070 4.350 0.000 0.000 0.199 263 E C 1.837 178.190 176.600 -0.412 0.000 1.004 263 E CA 1.299 57.521 56.400 -0.296 0.000 0.819 263 E CB -0.734 28.836 29.700 -0.216 0.000 0.738 263 E HN 0.522 nan 8.360 nan 0.000 0.478 264 K N 0.027 120.019 120.400 -0.681 0.000 2.209 264 K HA -0.102 4.218 4.320 0.000 0.000 0.204 264 K C 1.363 177.496 176.600 -0.778 0.000 1.048 264 K CA 1.685 57.490 56.287 -0.802 0.000 0.940 264 K CB -0.172 31.716 32.500 -1.020 0.000 0.729 264 K HN 0.289 nan 8.250 nan 0.000 0.451 265 F N -2.215 117.652 119.950 -0.140 0.000 2.767 265 F HA 0.213 4.740 4.527 0.000 0.000 0.323 265 F C 0.378 176.061 175.800 -0.197 0.000 1.091 265 F CA -0.651 57.251 58.000 -0.163 0.000 1.192 265 F CB 0.394 39.279 39.000 -0.192 0.000 1.056 265 F HN -0.362 nan 8.300 nan 0.000 0.571 266 V N 1.676 121.533 119.914 -0.096 0.000 2.361 266 V HA 0.224 4.344 4.120 0.000 0.000 0.252 266 V C 0.158 176.068 176.094 -0.307 0.000 0.986 266 V CA -0.708 61.458 62.300 -0.225 0.000 1.033 266 V CB -0.472 31.125 31.823 -0.377 0.000 1.282 266 V HN 0.216 nan 8.190 nan 0.000 0.514 267 T N 0.925 115.366 114.554 -0.188 0.000 2.724 267 T HA 0.066 4.416 4.350 0.000 0.000 0.324 267 T C 0.805 175.411 174.700 -0.156 0.000 1.071 267 T CA 0.413 62.416 62.100 -0.162 0.000 1.061 267 T CB 0.091 68.903 68.868 -0.093 0.000 0.990 267 T HN 0.798 nan 8.240 nan 0.000 0.543 268 D N -1.464 118.870 120.400 -0.110 0.000 2.931 268 D HA -0.207 4.433 4.640 0.000 0.000 0.228 268 D C -0.066 176.178 176.300 -0.094 0.000 1.180 268 D CA 0.393 54.361 54.000 -0.053 0.000 0.784 268 D CB -1.399 39.418 40.800 0.028 0.000 1.093 268 D HN 0.613 nan 8.370 nan 0.000 0.421 269 I N 2.047 122.434 120.570 -0.306 0.000 2.301 269 I HA 0.059 4.229 4.170 0.000 0.000 0.292 269 I C 0.693 176.678 176.117 -0.221 0.000 1.046 269 I CA -0.541 60.436 61.300 -0.539 0.000 1.282 269 I CB 0.438 37.762 38.000 -1.128 0.000 1.409 269 I HN -0.047 nan 8.210 nan 0.000 0.484 270 D N 5.872 126.260 120.400 -0.020 0.000 2.364 270 D HA -0.076 4.564 4.640 0.000 0.000 0.236 270 D C 0.955 177.269 176.300 0.024 0.000 1.221 270 D CA -0.222 53.802 54.000 0.040 0.000 0.891 270 D CB 0.828 41.706 40.800 0.129 0.000 1.190 270 D HN 0.422 nan 8.370 nan 0.000 0.449 271 E N 0.879 121.102 120.200 0.038 0.000 2.035 271 E HA -0.202 4.148 4.350 0.000 0.000 0.204 271 E C 2.082 178.737 176.600 0.092 0.000 1.025 271 E CA 1.340 57.765 56.400 0.041 0.000 0.835 271 E CB -0.776 28.949 29.700 0.041 0.000 0.764 271 E HN 0.588 nan 8.360 nan 0.000 0.457 272 L N 0.288 121.616 121.223 0.176 0.000 2.261 272 L HA -0.102 4.238 4.340 0.000 0.000 0.216 272 L C 2.326 179.361 176.870 0.274 0.000 1.114 272 L CA 1.147 56.177 54.840 0.316 0.000 0.777 272 L CB -0.784 41.500 42.059 0.375 0.000 0.910 272 L HN 0.205 nan 8.230 nan 0.000 0.440 273 G N -0.358 108.548 108.800 0.177 0.000 2.404 273 G HA2 -0.206 3.754 3.960 0.000 0.000 0.214 273 G HA3 -0.206 3.754 3.960 0.000 0.000 0.214 273 G C 1.668 176.456 174.900 -0.186 0.000 1.189 273 G CA 0.104 45.154 45.100 -0.084 0.000 0.789 273 G HN 0.065 nan 8.290 nan 0.000 0.533 274 K N 0.797 121.089 120.400 -0.180 0.000 2.127 274 K HA -0.169 4.151 4.320 0.000 0.000 0.208 274 K C 1.927 178.473 176.600 -0.089 0.000 1.047 274 K CA 1.879 58.052 56.287 -0.189 0.000 0.927 274 K CB -0.403 32.017 32.500 -0.133 0.000 0.716 274 K HN 0.288 nan 8.250 nan 0.000 0.450 275 D N 0.283 120.681 120.400 -0.004 0.000 2.087 275 D HA -0.167 4.473 4.640 0.000 0.000 0.203 275 D C 2.072 178.369 176.300 -0.005 0.000 0.976 275 D CA 1.313 55.363 54.000 0.084 0.000 0.865 275 D CB -0.346 40.619 40.800 0.276 0.000 1.005 275 D HN 0.121 nan 8.370 nan 0.000 0.449 276 L N 0.051 121.115 121.223 -0.265 0.000 2.137 276 L HA -0.175 4.165 4.340 0.000 0.000 0.213 276 L C 2.229 179.048 176.870 -0.085 0.000 1.085 276 L CA 1.270 55.820 54.840 -0.484 0.000 0.760 276 L CB -0.440 41.043 42.059 -0.960 0.000 0.893 276 L HN 0.225 nan 8.230 nan 0.000 0.434 277 L N -0.506 120.727 121.223 0.017 0.000 1.955 277 L HA -0.242 4.098 4.340 0.000 0.000 0.213 277 L C 2.270 179.137 176.870 -0.005 0.000 1.072 277 L CA 2.118 56.974 54.840 0.027 0.000 0.755 277 L CB -0.668 41.223 42.059 -0.280 0.000 0.888 277 L HN 0.265 nan 8.230 nan 0.000 0.432 278 L N -0.676 120.539 121.223 -0.014 0.000 2.131 278 L HA -0.233 4.107 4.340 0.000 0.000 0.210 278 L C 2.559 179.473 176.870 0.073 0.000 1.092 278 L CA 1.358 56.219 54.840 0.035 0.000 0.759 278 L CB -0.588 41.498 42.059 0.045 0.000 0.903 278 L HN 0.297 nan 8.230 nan 0.000 0.435 279 K N -0.889 119.549 120.400 0.063 0.000 2.209 279 K HA -0.128 4.192 4.320 0.000 0.000 0.204 279 K C 2.014 178.672 176.600 0.097 0.000 1.048 279 K CA 1.251 57.591 56.287 0.088 0.000 0.940 279 K CB -0.133 32.420 32.500 0.088 0.000 0.729 279 K HN 0.423 nan 8.250 nan 0.000 0.451 280 C N -0.381 118.965 119.300 0.076 0.000 2.525 280 C HA 0.133 4.593 4.460 0.000 0.000 0.291 280 C C 1.365 176.423 174.990 0.114 0.000 1.351 280 C CA -0.432 58.639 59.018 0.089 0.000 1.771 280 C CB -0.186 27.588 27.740 0.056 0.000 2.177 280 C HN 0.295 nan 8.230 nan 0.000 0.510 281 L N 2.958 124.200 121.223 0.031 0.000 2.955 281 L HA 0.222 4.562 4.340 0.000 0.000 0.238 281 L C 0.351 177.417 176.870 0.328 0.000 1.359 281 L CA 0.730 55.520 54.840 -0.084 0.000 1.214 281 L CB -1.021 40.886 42.059 -0.253 0.000 1.600 281 L HN 0.344 nan 8.230 nan 0.000 0.442 282 T N -3.624 111.184 114.554 0.423 0.000 2.823 282 T HA 0.215 4.565 4.350 0.000 0.000 0.279 282 T C 0.927 175.817 174.700 0.316 0.000 0.998 282 T CA -0.592 61.721 62.100 0.357 0.000 0.994 282 T CB 1.205 70.207 68.868 0.223 0.000 0.960 282 T HN 0.087 nan 8.240 nan 0.000 0.448 283 F N 2.139 122.148 119.950 0.097 0.000 2.043 283 F HA -0.119 4.408 4.527 0.000 0.000 0.297 283 F C 1.447 177.165 175.800 -0.136 0.000 1.118 283 F CA 1.526 59.456 58.000 -0.117 0.000 1.202 283 F CB -0.021 38.923 39.000 -0.093 0.000 0.965 283 F HN 0.561 nan 8.300 nan 0.000 0.482 284 N N 1.698 120.546 118.700 0.247 0.000 2.402 284 N HA 0.045 4.785 4.740 0.000 0.000 0.259 284 N C -1.734 173.808 175.510 0.053 0.000 1.167 284 N CA -1.703 51.431 53.050 0.141 0.000 0.949 284 N CB 0.662 39.229 38.487 0.134 0.000 1.212 284 N HN 0.047 nan 8.380 nan 0.000 0.493 285 P HA -0.264 nan 4.420 nan 0.000 0.219 285 P C 0.841 178.146 177.300 0.007 0.000 1.161 285 P CA 1.758 64.843 63.100 -0.025 0.000 0.909 285 P CB 0.152 31.808 31.700 -0.072 0.000 0.793 286 A N -0.122 122.704 122.820 0.010 0.000 1.972 286 A HA -0.169 4.152 4.320 0.000 0.000 0.219 286 A C 2.265 179.872 177.584 0.039 0.000 1.169 286 A CA 1.754 53.801 52.037 0.017 0.000 0.635 286 A CB -0.940 18.068 19.000 0.014 0.000 0.810 286 A HN 0.208 nan 8.150 nan 0.000 0.446 287 K N -0.702 119.731 120.400 0.054 0.000 2.167 287 K HA -0.009 4.311 4.320 0.000 0.000 0.203 287 K C 1.255 177.907 176.600 0.086 0.000 1.052 287 K CA 0.079 56.409 56.287 0.071 0.000 0.956 287 K CB -0.035 32.514 32.500 0.082 0.000 0.735 287 K HN 0.437 nan 8.250 nan 0.000 0.451 288 R N 2.060 122.615 120.500 0.092 0.000 2.679 288 R HA 0.037 4.377 4.340 0.000 0.000 0.268 288 R C 0.135 176.496 176.300 0.102 0.000 1.044 288 R CA -0.045 56.124 56.100 0.114 0.000 1.105 288 R CB 0.237 30.612 30.300 0.124 0.000 0.989 288 R HN 0.088 nan 8.270 nan 0.000 0.447 289 I N 2.565 123.202 120.570 0.113 0.000 2.892 289 I HA -0.080 4.090 4.170 0.000 0.000 0.287 289 I C 0.381 176.563 176.117 0.109 0.000 1.205 289 I CA 0.530 61.896 61.300 0.111 0.000 1.409 289 I CB 0.838 38.907 38.000 0.114 0.000 1.367 289 I HN 0.882 nan 8.210 nan 0.000 0.597 290 S N 5.437 121.208 115.700 0.118 0.000 2.693 290 S HA 0.508 4.978 4.470 0.000 0.000 0.276 290 S C 0.795 175.482 174.600 0.146 0.000 1.192 290 S CA -0.130 58.150 58.200 0.134 0.000 0.994 290 S CB 1.692 64.982 63.200 0.150 0.000 1.012 290 S HN 0.803 nan 8.310 nan 0.000 0.550 291 A N 1.033 123.968 122.820 0.191 0.000 1.832 291 A HA 0.021 4.341 4.320 0.000 0.000 0.214 291 A C 1.958 179.589 177.584 0.078 0.000 1.200 291 A CA 1.613 53.725 52.037 0.126 0.000 0.610 291 A CB -1.829 17.262 19.000 0.152 0.000 0.842 291 A HN 1.090 nan 8.150 nan 0.000 0.444 292 Y N 2.229 122.557 120.300 0.047 0.000 2.029 292 Y HA -0.379 4.171 4.550 0.000 0.000 0.269 292 Y C 2.963 178.897 175.900 0.057 0.000 1.201 292 Y CA 2.910 61.030 58.100 0.033 0.000 1.115 292 Y CB -0.634 37.849 38.460 0.038 0.000 0.945 292 Y HN 0.431 nan 8.280 nan 0.000 0.497 293 S N 0.252 115.999 115.700 0.078 0.000 2.382 293 S HA -0.207 4.263 4.470 0.000 0.000 0.228 293 S C 2.265 176.892 174.600 0.044 0.000 1.027 293 S CA 1.084 59.311 58.200 0.044 0.000 0.991 293 S CB -1.345 61.957 63.200 0.169 0.000 0.823 293 S HN 0.607 nan 8.310 nan 0.000 0.469 294 A N 2.366 125.230 122.820 0.073 0.000 1.948 294 A HA -0.028 4.292 4.320 0.000 0.000 0.220 294 A C 2.231 179.931 177.584 0.193 0.000 1.177 294 A CA 1.535 53.648 52.037 0.126 0.000 0.636 294 A CB -0.814 18.231 19.000 0.076 0.000 0.815 294 A HN 0.472 nan 8.150 nan 0.000 0.449 295 L N 0.140 121.360 121.223 -0.004 0.000 2.083 295 L HA -0.132 4.208 4.340 0.000 0.000 0.209 295 L C 2.600 179.601 176.870 0.219 0.000 1.083 295 L CA 2.336 57.145 54.840 -0.052 0.000 0.752 295 L CB -1.615 40.277 42.059 -0.278 0.000 0.899 295 L HN 0.432 nan 8.230 nan 0.000 0.433 296 S N -2.158 113.602 115.700 0.102 0.000 2.461 296 S HA -0.086 4.384 4.470 0.000 0.000 0.228 296 S C 0.971 175.716 174.600 0.241 0.000 1.005 296 S CA -0.131 58.151 58.200 0.137 0.000 0.942 296 S CB -0.519 62.694 63.200 0.022 0.000 0.776 296 S HN 0.465 nan 8.310 nan 0.000 0.514 297 H N 4.180 123.371 119.070 0.202 0.000 3.119 297 H HA -0.030 4.526 4.556 0.000 0.000 0.334 297 H C -1.490 173.949 175.328 0.185 0.000 1.042 297 H CA -0.374 55.781 56.048 0.179 0.000 1.354 297 H CB 0.579 30.443 29.762 0.169 0.000 1.285 297 H HN 0.008 nan 8.280 nan 0.000 0.601 298 P HA -0.284 nan 4.420 nan 0.000 0.214 298 P C 1.380 178.777 177.300 0.161 0.000 1.169 298 P CA 1.871 64.918 63.100 -0.087 0.000 0.908 298 P CB -0.394 31.159 31.700 -0.245 0.000 0.791 299 Y N 1.033 121.481 120.300 0.248 0.000 2.150 299 Y HA -0.253 4.297 4.550 0.000 0.000 0.264 299 Y C 1.304 177.148 175.900 -0.093 0.000 1.278 299 Y CA 1.706 59.825 58.100 0.031 0.000 1.089 299 Y CB -1.670 36.641 38.460 -0.248 0.000 0.903 299 Y HN -0.197 nan 8.280 nan 0.000 0.513 300 F N 1.954 121.961 119.950 0.095 0.000 2.705 300 F HA 0.236 4.763 4.527 0.000 0.000 0.355 300 F C 0.877 176.604 175.800 -0.123 0.000 1.172 300 F CA 0.037 57.966 58.000 -0.118 0.000 1.332 300 F CB -0.819 38.251 39.000 0.116 0.000 1.621 300 F HN 0.161 nan 8.300 nan 0.000 0.605 301 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 301 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 301 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 301 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 301 Q HN 0.000 nan 8.270 nan 0.000 0.481