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 3er8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESXXXX XXKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVA SXXXGNEPST DATA SEQUENCE ADLLSNYALQ NVMISILNPV ASSLKWRCPF PDQWIKDFYI PHGNKMLQPF DATA SEQUENCE APSYSAEMRL LSIYTGENMR LTRVTKSDAV NYEKKMYYLN KIVRNKVVVN DATA SEQUENCE FDYPNQEYDY FHMYFMLRTV YCNKTFPTTK AKVLFLQQSI FRFLNIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 D N 1.295 121.682 120.400 -0.021 0.000 4.260 2 D HA 0.176 4.887 4.640 0.117 0.000 0.183 2 D C -0.770 175.507 176.300 -0.038 0.000 1.037 2 D CA 0.550 54.534 54.000 -0.027 0.000 0.736 2 D CB -0.059 40.728 40.800 -0.021 0.000 1.647 2 D HN 0.305 nan 8.370 nan 0.000 0.561 3 V N -1.908 117.983 119.914 -0.039 0.000 3.302 3 V HA 0.942 5.133 4.120 0.117 0.000 0.316 3 V C 0.054 176.109 176.094 -0.065 0.000 1.111 3 V CA -0.480 61.791 62.300 -0.049 0.000 1.029 3 V CB 2.059 33.858 31.823 -0.040 0.000 1.170 3 V HN -0.070 nan 8.190 nan 0.000 0.452 4 V N 0.062 119.924 119.914 -0.086 0.000 3.216 4 V HA 0.675 4.866 4.120 0.117 0.000 0.302 4 V C -0.541 175.478 176.094 -0.124 0.000 1.286 4 V CA 0.263 62.501 62.300 -0.103 0.000 1.048 4 V CB 2.485 34.228 31.823 -0.133 0.000 1.081 4 V HN 1.240 nan 8.190 nan 0.000 0.442 5 S N 4.097 119.729 115.700 -0.113 0.000 2.060 5 S HA 0.544 5.085 4.470 0.117 0.000 0.156 5 S C -0.386 174.145 174.600 -0.116 0.000 1.690 5 S CA -0.466 57.666 58.200 -0.113 0.000 1.238 5 S CB -0.500 62.659 63.200 -0.067 0.000 1.150 5 S HN 0.545 nan 8.310 nan 0.000 0.437 6 L N 1.493 122.609 121.223 -0.178 0.000 2.474 6 L HA 0.321 4.731 4.340 0.117 0.000 0.259 6 L C 1.558 178.401 176.870 -0.045 0.000 1.232 6 L CA -0.173 54.588 54.840 -0.132 0.000 0.821 6 L CB 0.337 42.316 42.059 -0.134 0.000 1.108 6 L HN 0.438 nan 8.230 nan 0.000 0.495 7 D N -0.488 119.915 120.400 0.004 0.000 2.422 7 D HA 0.078 4.789 4.640 0.117 0.000 0.218 7 D C -0.270 176.081 176.300 0.086 0.000 1.047 7 D CA 0.469 54.508 54.000 0.066 0.000 0.885 7 D CB 0.821 41.645 40.800 0.040 0.000 1.035 7 D HN 0.599 nan 8.370 nan 0.000 0.502 8 K N -0.034 120.317 120.400 -0.082 0.000 2.639 8 K HA 0.354 4.745 4.320 0.117 0.000 0.279 8 K C -3.105 173.106 176.600 -0.649 0.000 0.976 8 K CA -1.203 54.723 56.287 -0.601 0.000 0.861 8 K CB 1.722 34.025 32.500 -0.327 0.000 1.436 8 K HN -0.282 nan 8.250 nan 0.000 0.400 9 P HA 0.198 nan 4.420 nan 0.000 0.277 9 P C -0.792 176.209 177.300 -0.499 0.000 1.271 9 P CA -0.435 62.212 63.100 -0.756 0.000 0.795 9 P CB 0.282 31.311 31.700 -1.118 0.000 1.101 10 F N 0.766 120.523 119.950 -0.321 0.000 2.466 10 F HA 0.125 4.721 4.527 0.115 0.000 0.363 10 F C 1.816 177.360 175.800 -0.426 0.000 1.109 10 F CA -0.023 57.816 58.000 -0.268 0.000 1.161 10 F CB 0.049 38.946 39.000 -0.171 0.000 1.117 10 F HN 0.088 nan 8.300 nan 0.000 0.539 11 M N 2.524 122.021 119.600 -0.172 0.000 2.429 11 M HA 0.044 4.595 4.480 0.117 0.000 0.265 11 M C -0.315 175.630 176.300 -0.591 0.000 1.120 11 M CA 1.025 56.057 55.300 -0.446 0.000 1.173 11 M CB -0.278 31.996 32.600 -0.544 0.000 1.343 11 M HN 0.298 nan 8.290 nan 0.000 0.464 12 Y N -1.671 118.701 120.300 0.120 0.000 2.485 12 Y HA 0.225 4.843 4.550 0.113 0.000 0.345 12 Y C 0.866 176.835 175.900 0.115 0.000 0.998 12 Y CA -1.476 56.711 58.100 0.145 0.000 1.059 12 Y CB 0.577 39.126 38.460 0.149 0.000 1.234 12 Y HN 0.004 nan 8.280 nan 0.000 0.461 13 F N 1.457 121.536 119.950 0.215 0.000 2.147 13 F HA -0.273 4.323 4.527 0.115 0.000 0.301 13 F C 2.177 177.997 175.800 0.034 0.000 1.084 13 F CA 2.369 60.435 58.000 0.110 0.000 1.268 13 F CB 0.057 39.180 39.000 0.205 0.000 1.009 13 F HN 0.765 nan 8.300 nan 0.000 0.486 14 E N 0.474 120.727 120.200 0.088 0.000 2.118 14 E HA -0.260 4.161 4.350 0.117 0.000 0.195 14 E C 1.651 178.149 176.600 -0.169 0.000 0.992 14 E CA 1.626 58.000 56.400 -0.043 0.000 0.804 14 E CB -0.346 29.405 29.700 0.085 0.000 0.741 14 E HN 0.639 nan 8.360 nan 0.000 0.458 15 E N 0.264 120.400 120.200 -0.107 0.000 2.516 15 E HA -0.009 4.412 4.350 0.117 0.000 0.199 15 E C 0.153 176.491 176.600 -0.436 0.000 1.069 15 E CA -0.047 56.289 56.400 -0.105 0.000 0.876 15 E CB -0.024 29.743 29.700 0.112 0.000 0.843 15 E HN 0.372 nan 8.360 nan 0.000 0.530 16 I N 2.483 122.605 120.570 -0.746 0.000 2.363 16 I HA -0.046 4.194 4.170 0.117 0.000 0.292 16 I C 0.887 176.710 176.117 -0.489 0.000 1.075 16 I CA -0.305 60.378 61.300 -1.029 0.000 1.333 16 I CB 0.772 38.245 38.000 -0.879 0.000 1.415 16 I HN 0.021 nan 8.210 nan 0.000 0.502 17 D N 3.931 124.183 120.400 -0.246 0.000 2.234 17 D HA -0.069 4.641 4.640 0.117 0.000 0.205 17 D C 0.774 176.973 176.300 -0.168 0.000 0.962 17 D CA 0.842 54.794 54.000 -0.080 0.000 0.855 17 D CB 0.189 41.050 40.800 0.101 0.000 0.951 17 D HN 0.378 nan 8.370 nan 0.000 0.500 18 N N -0.306 118.203 118.700 -0.319 0.000 3.178 18 N HA 0.423 5.233 4.740 0.117 0.000 0.352 18 N C -1.063 174.063 175.510 -0.641 0.000 1.423 18 N CA -0.343 52.312 53.050 -0.658 0.000 0.698 18 N CB 1.659 39.367 38.487 -1.299 0.000 1.400 18 N HN 0.339 nan 8.380 nan 0.000 0.586 19 E N -0.385 119.381 120.200 -0.723 0.000 2.412 19 E HA 0.381 4.802 4.350 0.117 0.000 0.283 19 E C -1.852 174.692 176.600 -0.093 0.000 1.160 19 E CA -0.614 55.638 56.400 -0.246 0.000 0.918 19 E CB 0.545 30.174 29.700 -0.119 0.000 1.194 19 E HN 0.298 nan 8.360 nan 0.000 0.428 20 L N 0.956 122.268 121.223 0.148 0.000 2.465 20 L HA 0.442 4.852 4.340 0.117 0.000 0.257 20 L C -1.346 175.625 176.870 0.168 0.000 0.988 20 L CA -1.310 53.653 54.840 0.205 0.000 0.827 20 L CB 2.277 44.573 42.059 0.396 0.000 1.397 20 L HN 0.590 nan 8.230 nan 0.000 0.410 21 D N 1.193 121.602 120.400 0.016 0.000 2.382 21 D HA 0.054 4.764 4.640 0.117 0.000 0.259 21 D C -0.414 175.649 176.300 -0.396 0.000 1.224 21 D CA 0.230 54.172 54.000 -0.097 0.000 0.894 21 D CB 0.234 40.982 40.800 -0.087 0.000 1.127 21 D HN 0.175 nan 8.370 nan 0.000 0.487 22 Y N 2.605 122.640 120.300 -0.441 0.000 2.846 22 Y HA -0.117 4.503 4.550 0.118 0.000 0.352 22 Y C 0.267 175.793 175.900 -0.624 0.000 1.298 22 Y CA 0.452 58.124 58.100 -0.714 0.000 1.634 22 Y CB -0.017 38.292 38.460 -0.251 0.000 1.214 22 Y HN 0.327 nan 8.280 nan 0.000 0.529 23 E N 8.815 128.154 120.200 -1.435 0.000 2.014 23 E HA 0.122 4.543 4.350 0.117 0.000 0.275 23 E C -1.913 174.152 176.600 -0.892 0.000 0.997 23 E CA -1.826 54.098 56.400 -0.794 0.000 0.804 23 E CB 1.036 30.456 29.700 -0.467 0.000 1.090 23 E HN 0.565 nan 8.360 nan 0.000 0.401 24 P HA -0.224 nan 4.420 nan 0.000 0.219 24 P C 0.445 177.601 177.300 -0.239 0.000 1.145 24 P CA 1.135 64.064 63.100 -0.284 0.000 0.813 24 P CB 0.244 31.897 31.700 -0.079 0.000 0.771 25 E N -0.968 119.083 120.200 -0.248 0.000 2.396 25 E HA -0.067 4.354 4.350 0.117 0.000 0.200 25 E C 0.789 177.288 176.600 -0.168 0.000 1.023 25 E CA 0.658 56.961 56.400 -0.161 0.000 0.857 25 E CB -0.685 28.940 29.700 -0.124 0.000 0.775 25 E HN 0.301 nan 8.360 nan 0.000 0.525 34 L N 3.438 124.695 121.223 0.058 0.000 3.155 34 L HA -0.119 4.291 4.340 0.117 0.000 0.368 34 L C -1.978 174.861 176.870 -0.053 0.000 1.206 34 L CA -0.308 54.534 54.840 0.003 0.000 0.807 34 L CB -0.395 41.625 42.059 -0.064 0.000 1.097 34 L HN 0.450 nan 8.230 nan 0.000 0.623 35 P HA 0.018 nan 4.420 nan 0.000 0.276 35 P C -0.904 176.382 177.300 -0.023 0.000 1.243 35 P CA 0.023 63.044 63.100 -0.131 0.000 0.768 35 P CB 0.426 32.083 31.700 -0.073 0.000 0.856 36 Y N 0.181 120.418 120.300 -0.106 0.000 3.347 36 Y HA -0.175 4.445 4.550 0.117 0.000 0.206 36 Y C 1.581 177.369 175.900 -0.186 0.000 1.614 36 Y CA 0.366 58.392 58.100 -0.124 0.000 1.485 36 Y CB -2.873 35.510 38.460 -0.128 0.000 1.540 36 Y HN 0.443 nan 8.280 nan 0.000 0.530 37 Q N 0.031 119.795 119.800 -0.059 0.000 2.163 37 Q HA 0.037 4.447 4.340 0.117 0.000 0.198 37 Q C 2.155 178.126 176.000 -0.048 0.000 0.954 37 Q CA 0.914 56.663 55.803 -0.091 0.000 0.851 37 Q CB 0.033 28.758 28.738 -0.020 0.000 0.928 37 Q HN 0.693 nan 8.270 nan 0.000 0.459 38 G N 0.098 108.886 108.800 -0.020 0.000 3.340 38 G HA2 -0.086 3.945 3.960 0.117 0.000 0.240 38 G HA3 -0.086 3.945 3.960 0.117 0.000 0.240 38 G C 0.770 175.650 174.900 -0.034 0.000 1.327 38 G CA 0.076 45.166 45.100 -0.016 0.000 1.170 38 G HN 0.112 nan 8.290 nan 0.000 0.520 39 Q N -1.127 118.640 119.800 -0.054 0.000 2.330 39 Q HA 0.145 4.556 4.340 0.117 0.000 0.254 39 Q C 1.993 177.907 176.000 -0.144 0.000 0.777 39 Q CA -0.224 55.534 55.803 -0.076 0.000 0.972 39 Q CB -0.167 28.600 28.738 0.048 0.000 1.236 39 Q HN 0.425 nan 8.270 nan 0.000 0.508 40 L N 1.935 123.066 121.223 -0.154 0.000 2.068 40 L HA 0.056 4.466 4.340 0.117 0.000 0.204 40 L C 2.258 179.061 176.870 -0.112 0.000 1.076 40 L CA 1.956 56.672 54.840 -0.206 0.000 0.753 40 L CB -0.426 41.403 42.059 -0.384 0.000 0.910 40 L HN 0.044 nan 8.230 nan 0.000 0.439 41 K N -0.513 119.850 120.400 -0.062 0.000 2.074 41 K HA -0.196 4.194 4.320 0.117 0.000 0.209 41 K C 2.058 178.625 176.600 -0.055 0.000 1.048 41 K CA 2.008 58.281 56.287 -0.024 0.000 0.926 41 K CB -0.225 32.274 32.500 -0.002 0.000 0.713 41 K HN 0.420 nan 8.250 nan 0.000 0.444 42 L N 0.575 121.719 121.223 -0.131 0.000 2.044 42 L HA -0.159 4.251 4.340 0.117 0.000 0.205 42 L C 2.540 179.335 176.870 -0.125 0.000 1.075 42 L CA 0.394 55.121 54.840 -0.189 0.000 0.747 42 L CB -0.471 41.292 42.059 -0.493 0.000 0.903 42 L HN 0.253 nan 8.230 nan 0.000 0.435 43 L N 0.008 121.129 121.223 -0.170 0.000 2.083 43 L HA -0.187 4.223 4.340 0.117 0.000 0.209 43 L C 2.181 179.075 176.870 0.039 0.000 1.083 43 L CA 1.733 56.590 54.840 0.028 0.000 0.752 43 L CB -0.493 41.514 42.059 -0.086 0.000 0.899 43 L HN 0.129 nan 8.230 nan 0.000 0.433 44 L N -0.895 120.321 121.223 -0.012 0.000 2.217 44 L HA -0.006 4.404 4.340 0.117 0.000 0.211 44 L C 2.323 179.239 176.870 0.076 0.000 1.107 44 L CA 0.888 55.731 54.840 0.005 0.000 0.783 44 L CB -0.835 41.202 42.059 -0.037 0.000 0.919 44 L HN 0.462 nan 8.230 nan 0.000 0.442 45 G N -0.913 107.948 108.800 0.101 0.000 2.453 45 G HA2 -0.136 3.895 3.960 0.117 0.000 0.215 45 G HA3 -0.136 3.895 3.960 0.117 0.000 0.215 45 G C 1.394 176.504 174.900 0.350 0.000 1.147 45 G CA 0.042 45.251 45.100 0.181 0.000 0.802 45 G HN 0.325 nan 8.290 nan 0.000 0.535 46 E N -0.299 120.115 120.200 0.357 0.000 2.299 46 E HA 0.191 4.612 4.350 0.117 0.000 0.193 46 E C 2.329 179.222 176.600 0.489 0.000 0.998 46 E CA -0.141 56.550 56.400 0.485 0.000 0.851 46 E CB 0.044 30.066 29.700 0.537 0.000 0.795 46 E HN 0.293 nan 8.360 nan 0.000 0.492 47 L N 0.012 121.465 121.223 0.384 0.000 2.044 47 L HA -0.115 4.296 4.340 0.117 0.000 0.205 47 L C 2.224 179.299 176.870 0.342 0.000 1.075 47 L CA 0.785 55.821 54.840 0.326 0.000 0.747 47 L CB -0.209 41.924 42.059 0.123 0.000 0.903 47 L HN 0.187 nan 8.230 nan 0.000 0.435 48 F N 0.330 120.389 119.950 0.183 0.000 2.046 48 F HA -0.357 4.251 4.527 0.136 0.000 0.297 48 F C 2.358 178.316 175.800 0.264 0.000 1.123 48 F CA 1.842 59.946 58.000 0.174 0.000 1.199 48 F CB -0.599 38.493 39.000 0.152 0.000 0.972 48 F HN 0.048 nan 8.300 nan 0.000 0.474 49 F N 0.733 120.842 119.950 0.265 0.000 2.026 49 F HA -0.216 4.295 4.527 -0.027 0.000 0.296 49 F C 1.912 177.773 175.800 0.102 0.000 1.133 49 F CA 1.637 59.724 58.000 0.145 0.000 1.188 49 F CB -1.073 38.049 39.000 0.204 0.000 0.968 49 F HN -0.063 nan 8.300 nan 0.000 0.476 50 L N 0.023 121.163 121.223 -0.138 0.000 2.265 50 L HA -0.119 4.292 4.340 0.117 0.000 0.215 50 L C 2.492 179.405 176.870 0.072 0.000 1.117 50 L CA 1.439 56.130 54.840 -0.248 0.000 0.782 50 L CB -1.865 40.163 42.059 -0.051 0.000 0.914 50 L HN 0.196 nan 8.230 nan 0.000 0.441 51 S N -0.940 114.901 115.700 0.235 0.000 2.395 51 S HA -0.122 4.419 4.470 0.117 0.000 0.225 51 S C 1.939 176.571 174.600 0.054 0.000 1.027 51 S CA 0.703 59.055 58.200 0.254 0.000 0.965 51 S CB 0.160 63.449 63.200 0.149 0.000 0.812 51 S HN 0.384 nan 8.310 nan 0.000 0.482 52 K N 1.507 121.845 120.400 -0.103 0.000 2.026 52 K HA -0.065 4.326 4.320 0.117 0.000 0.208 52 K C 1.904 178.493 176.600 -0.018 0.000 1.048 52 K CA 1.076 57.289 56.287 -0.122 0.000 0.929 52 K CB -0.300 32.089 32.500 -0.185 0.000 0.713 52 K HN 0.242 nan 8.250 nan 0.000 0.439 53 L N 1.051 122.202 121.223 -0.121 0.000 1.933 53 L HA -0.295 4.116 4.340 0.117 0.000 0.220 53 L C 2.942 179.786 176.870 -0.044 0.000 1.078 53 L CA 2.083 56.848 54.840 -0.125 0.000 0.773 53 L CB -1.097 40.752 42.059 -0.350 0.000 0.890 53 L HN 0.481 nan 8.230 nan 0.000 0.434 54 Q N 0.514 120.287 119.800 -0.045 0.000 2.250 54 Q HA -0.337 4.073 4.340 0.117 0.000 0.215 54 Q C 2.255 178.271 176.000 0.028 0.000 1.002 54 Q CA 2.463 58.277 55.803 0.018 0.000 0.910 54 Q CB -0.314 28.525 28.738 0.169 0.000 0.939 54 Q HN 0.354 nan 8.270 nan 0.000 0.416 55 R N -1.065 119.470 120.500 0.060 0.000 2.189 55 R HA -0.111 4.299 4.340 0.117 0.000 0.223 55 R C 0.657 176.813 176.300 -0.241 0.000 1.092 55 R CA 1.192 57.278 56.100 -0.022 0.000 0.989 55 R CB 0.108 30.376 30.300 -0.053 0.000 0.876 55 R HN 0.475 nan 8.270 nan 0.000 0.457 56 H N -1.060 118.020 119.070 0.015 0.000 2.469 56 H HA 0.172 4.787 4.556 0.098 0.000 0.286 56 H C 0.566 175.880 175.328 -0.025 0.000 1.106 56 H CA 0.440 56.485 56.048 -0.004 0.000 1.055 56 H CB 0.860 30.615 29.762 -0.011 0.000 1.618 56 H HN 0.456 nan 8.280 nan 0.000 0.559 57 G N 2.329 111.146 108.800 0.029 0.000 2.337 57 G HA2 -0.336 3.694 3.960 0.117 0.000 0.290 57 G HA3 -0.336 3.694 3.960 0.117 0.000 0.290 57 G C 1.264 176.151 174.900 -0.022 0.000 1.003 57 G CA 1.053 46.146 45.100 -0.010 0.000 0.825 57 G HN 0.581 nan 8.290 nan 0.000 0.509 58 I N -2.705 117.851 120.570 -0.024 0.000 3.265 58 I HA 0.394 4.634 4.170 0.117 0.000 0.282 58 I C 1.959 178.011 176.117 -0.109 0.000 1.207 58 I CA 0.869 62.138 61.300 -0.052 0.000 1.449 58 I CB -0.105 37.873 38.000 -0.036 0.000 1.121 58 I HN 0.099 nan 8.210 nan 0.000 0.442 59 L N 1.307 122.443 121.223 -0.145 0.000 2.376 59 L HA 0.125 4.535 4.340 0.117 0.000 0.219 59 L C 0.496 177.246 176.870 -0.200 0.000 1.133 59 L CA 0.874 55.578 54.840 -0.227 0.000 0.816 59 L CB -1.071 40.819 42.059 -0.283 0.000 0.933 59 L HN 0.305 nan 8.230 nan 0.000 0.449 60 D N 0.762 121.082 120.400 -0.134 0.000 2.502 60 D HA 0.155 4.866 4.640 0.117 0.000 0.249 60 D C 1.292 177.518 176.300 -0.122 0.000 1.188 60 D CA 0.993 54.925 54.000 -0.114 0.000 0.890 60 D CB 0.121 40.871 40.800 -0.084 0.000 1.140 60 D HN 0.435 nan 8.370 nan 0.000 0.505 61 G N 2.942 111.665 108.800 -0.129 0.000 2.422 61 G HA2 -0.057 3.973 3.960 0.117 0.000 0.301 61 G HA3 -0.057 3.973 3.960 0.117 0.000 0.301 61 G C 0.365 175.186 174.900 -0.132 0.000 0.981 61 G CA 0.681 45.707 45.100 -0.123 0.000 0.994 61 G HN 0.790 nan 8.290 nan 0.000 0.514 62 A N -1.070 121.646 122.820 -0.173 0.000 2.309 62 A HA 0.948 5.338 4.320 0.117 0.000 0.317 62 A C 0.362 177.818 177.584 -0.213 0.000 1.134 62 A CA 0.117 52.052 52.037 -0.169 0.000 0.866 62 A CB 1.263 20.163 19.000 -0.167 0.000 1.329 62 A HN 0.635 nan 8.150 nan 0.000 0.477 63 T N 0.781 115.230 114.554 -0.174 0.000 2.794 63 T HA 0.494 4.914 4.350 0.117 0.000 0.280 63 T C -0.628 173.948 174.700 -0.208 0.000 0.987 63 T CA -0.219 61.770 62.100 -0.185 0.000 0.993 63 T CB 1.103 69.917 68.868 -0.091 0.000 0.939 63 T HN 0.399 nan 8.240 nan 0.000 0.449 64 V N 4.622 124.345 119.914 -0.317 0.000 2.318 64 V HA 0.296 4.486 4.120 0.117 0.000 0.271 64 V C 0.137 176.222 176.094 -0.016 0.000 1.030 64 V CA -0.662 61.483 62.300 -0.259 0.000 0.844 64 V CB 1.024 32.495 31.823 -0.585 0.000 1.015 64 V HN 0.703 nan 8.190 nan 0.000 0.460 65 V N 5.472 125.414 119.914 0.048 0.000 2.509 65 V HA 0.414 4.605 4.120 0.117 0.000 0.284 65 V C -0.730 175.491 176.094 0.211 0.000 1.047 65 V CA -0.667 61.720 62.300 0.145 0.000 0.952 65 V CB 1.432 33.319 31.823 0.107 0.000 0.988 65 V HN 0.703 nan 8.190 nan 0.000 0.469 66 Y N 4.404 124.818 120.300 0.190 0.000 2.361 66 Y HA 0.642 5.279 4.550 0.145 0.000 0.337 66 Y C -0.296 175.722 175.900 0.196 0.000 0.965 66 Y CA -1.175 57.055 58.100 0.217 0.000 1.091 66 Y CB 1.760 40.381 38.460 0.269 0.000 1.182 66 Y HN 0.495 nan 8.280 nan 0.000 0.450 67 I N 4.500 125.342 120.570 0.453 0.000 2.420 67 I HA 0.473 4.713 4.170 0.117 0.000 0.282 67 I C 0.408 176.719 176.117 0.323 0.000 1.019 67 I CA -0.589 60.905 61.300 0.323 0.000 1.130 67 I CB 1.525 39.663 38.000 0.230 0.000 1.262 67 I HN 0.868 nan 8.210 nan 0.000 0.454 68 G N 3.780 112.734 108.800 0.257 0.000 2.215 68 G HA2 -0.226 3.805 3.960 0.117 0.000 0.198 68 G HA3 -0.226 3.805 3.960 0.117 0.000 0.198 68 G C 0.413 175.414 174.900 0.168 0.000 1.047 68 G CA 0.159 45.372 45.100 0.189 0.000 0.747 68 G HN 0.704 nan 8.290 nan 0.000 0.495 69 S N -1.638 114.110 115.700 0.080 0.000 2.577 69 S HA 0.693 5.233 4.470 0.117 0.000 0.219 69 S C 1.118 175.548 174.600 -0.282 0.000 0.962 69 S CA 0.869 58.945 58.200 -0.208 0.000 0.921 69 S CB 0.930 63.850 63.200 -0.466 0.000 0.789 69 S HN 1.862 nan 8.310 nan 0.000 0.497 70 A N 3.086 125.693 122.820 -0.354 0.000 2.304 70 A HA 0.673 5.063 4.320 0.117 0.000 0.301 70 A C -0.764 176.703 177.584 -0.195 0.000 1.132 70 A CA -1.632 50.097 52.037 -0.513 0.000 0.819 70 A CB 0.588 19.199 19.000 -0.648 0.000 1.094 70 A HN 0.297 nan 8.150 nan 0.000 0.492 71 P HA 0.055 nan 4.420 nan 0.000 0.231 71 P C 0.868 178.107 177.300 -0.101 0.000 1.168 71 P CA 0.969 63.976 63.100 -0.155 0.000 0.779 71 P CB 0.005 31.688 31.700 -0.029 0.000 0.844 72 G N 0.875 109.662 108.800 -0.022 0.000 2.372 72 G HA2 -0.256 3.775 3.960 0.117 0.000 0.290 72 G HA3 -0.256 3.775 3.960 0.117 0.000 0.290 72 G C 0.720 175.612 174.900 -0.014 0.000 0.965 72 G CA 0.597 45.699 45.100 0.002 0.000 1.263 72 G HN 0.285 nan 8.290 nan 0.000 0.498 73 T N 0.985 115.627 114.554 0.146 0.000 2.701 73 T HA -0.145 4.275 4.350 0.117 0.000 0.263 73 T C 2.270 177.096 174.700 0.210 0.000 1.040 73 T CA 1.753 63.960 62.100 0.177 0.000 1.147 73 T CB -0.337 68.656 68.868 0.209 0.000 0.865 73 T HN 0.910 nan 8.240 nan 0.000 0.426 74 H N 2.032 121.191 119.070 0.147 0.000 2.431 74 H HA -0.091 4.533 4.556 0.112 0.000 0.297 74 H C 2.059 177.351 175.328 -0.060 0.000 1.115 74 H CA 1.436 57.496 56.048 0.020 0.000 1.277 74 H CB -1.151 28.612 29.762 0.002 0.000 1.372 74 H HN 0.391 nan 8.280 nan 0.000 0.516 75 I N 0.895 121.019 120.570 -0.744 0.000 2.423 75 I HA -0.255 3.986 4.170 0.117 0.000 0.254 75 I C 2.904 178.794 176.117 -0.379 0.000 1.151 75 I CA 1.443 62.413 61.300 -0.551 0.000 1.421 75 I CB -0.386 37.298 38.000 -0.526 0.000 1.079 75 I HN 0.158 nan 8.210 nan 0.000 0.431 76 R N 1.069 121.447 120.500 -0.204 0.000 2.081 76 R HA -0.252 4.159 4.340 0.117 0.000 0.235 76 R C 2.294 178.482 176.300 -0.187 0.000 1.131 76 R CA 1.827 57.857 56.100 -0.116 0.000 0.960 76 R CB -1.230 29.168 30.300 0.164 0.000 0.856 76 R HN 0.394 nan 8.270 nan 0.000 0.436 77 Y N 0.682 120.645 120.300 -0.561 0.000 2.097 77 Y HA -0.174 4.444 4.550 0.113 0.000 0.282 77 Y C 1.891 177.643 175.900 -0.248 0.000 1.152 77 Y CA 2.153 59.855 58.100 -0.663 0.000 1.136 77 Y CB -0.430 37.281 38.460 -1.249 0.000 0.975 77 Y HN 0.068 nan 8.280 nan 0.000 0.498 78 L N 0.038 121.320 121.223 0.098 0.000 2.013 78 L HA -0.297 4.113 4.340 0.117 0.000 0.212 78 L C 2.815 179.817 176.870 0.220 0.000 1.073 78 L CA 1.766 56.773 54.840 0.278 0.000 0.753 78 L CB -0.735 41.511 42.059 0.311 0.000 0.890 78 L HN 0.193 nan 8.230 nan 0.000 0.432 79 R N 0.588 120.950 120.500 -0.229 0.000 2.103 79 R HA -0.205 4.206 4.340 0.117 0.000 0.242 79 R C 1.682 178.033 176.300 0.085 0.000 1.142 79 R CA 2.213 58.143 56.100 -0.283 0.000 0.960 79 R CB -0.583 29.386 30.300 -0.553 0.000 0.858 79 R HN 0.462 nan 8.270 nan 0.000 0.439 80 D N -1.126 119.246 120.400 -0.046 0.000 2.137 80 D HA -0.140 4.570 4.640 0.117 0.000 0.202 80 D C 1.837 178.121 176.300 -0.027 0.000 0.970 80 D CA 1.141 55.106 54.000 -0.058 0.000 0.837 80 D CB -0.506 40.181 40.800 -0.188 0.000 0.981 80 D HN 0.430 nan 8.370 nan 0.000 0.475 81 H N 0.573 119.508 119.070 -0.225 0.000 2.289 81 H HA -0.189 4.434 4.556 0.112 0.000 0.294 81 H C 1.880 177.140 175.328 -0.114 0.000 1.095 81 H CA 1.802 57.706 56.048 -0.240 0.000 1.256 81 H CB -0.543 29.035 29.762 -0.307 0.000 1.359 81 H HN 0.016 nan 8.280 nan 0.000 0.487 82 F N -0.970 119.009 119.950 0.048 0.000 2.186 82 F HA -0.103 4.505 4.527 0.135 0.000 0.299 82 F C 2.358 178.203 175.800 0.075 0.000 1.090 82 F CA 1.242 59.271 58.000 0.048 0.000 1.307 82 F CB -1.011 38.149 39.000 0.266 0.000 1.019 82 F HN 0.217 nan 8.300 nan 0.000 0.489 83 Y N 1.579 122.001 120.300 0.203 0.000 2.070 83 Y HA -0.296 4.324 4.550 0.117 0.000 0.280 83 Y C 2.056 177.977 175.900 0.036 0.000 1.148 83 Y CA 2.106 60.280 58.100 0.124 0.000 1.125 83 Y CB -1.146 37.370 38.460 0.093 0.000 0.975 83 Y HN 0.099 nan 8.280 nan 0.000 0.492 84 N N -0.074 118.804 118.700 0.297 0.000 2.272 84 N HA -0.203 4.607 4.740 0.117 0.000 0.185 84 N C 1.458 176.978 175.510 0.018 0.000 1.014 84 N CA 1.015 54.152 53.050 0.144 0.000 0.870 84 N CB -0.307 38.208 38.487 0.047 0.000 0.975 84 N HN 0.360 nan 8.380 nan 0.000 0.433 85 L N -0.177 121.015 121.223 -0.052 0.000 2.599 85 L HA 0.096 4.507 4.340 0.117 0.000 0.230 85 L C 1.437 178.284 176.870 -0.037 0.000 1.141 85 L CA 0.058 54.852 54.840 -0.077 0.000 0.877 85 L CB -0.108 41.861 42.059 -0.149 0.000 1.009 85 L HN 0.328 nan 8.230 nan 0.000 0.447 86 G N -0.538 108.237 108.800 -0.042 0.000 2.225 86 G HA2 -0.278 3.753 3.960 0.117 0.000 0.254 86 G HA3 -0.278 3.753 3.960 0.117 0.000 0.254 86 G C 0.423 175.271 174.900 -0.085 0.000 0.988 86 G CA 0.182 45.233 45.100 -0.082 0.000 0.625 86 G HN 0.099 nan 8.290 nan 0.000 0.527 87 V N 1.917 121.821 119.914 -0.017 0.000 2.585 87 V HA 0.315 4.505 4.120 0.117 0.000 0.296 87 V C 1.069 177.131 176.094 -0.053 0.000 1.035 87 V CA 0.378 62.675 62.300 -0.005 0.000 1.084 87 V CB 1.284 33.172 31.823 0.109 0.000 0.953 87 V HN 0.323 nan 8.190 nan 0.000 0.483 88 I N 6.713 127.227 120.570 -0.093 0.000 2.307 88 I HA 0.466 4.707 4.170 0.117 0.000 0.289 88 I C -0.259 175.788 176.117 -0.117 0.000 1.021 88 I CA 0.123 61.359 61.300 -0.106 0.000 1.224 88 I CB 0.662 38.598 38.000 -0.107 0.000 1.376 88 I HN 0.462 nan 8.210 nan 0.000 0.470 89 I N 5.809 126.322 120.570 -0.095 0.000 2.686 89 I HA 0.319 4.559 4.170 0.117 0.000 0.295 89 I C -0.590 175.435 176.117 -0.153 0.000 1.114 89 I CA -1.071 60.096 61.300 -0.221 0.000 1.038 89 I CB 2.417 40.141 38.000 -0.459 0.000 1.238 89 I HN 0.315 nan 8.210 nan 0.000 0.420 90 K N 4.460 124.737 120.400 -0.205 0.000 2.211 90 K HA 0.370 4.761 4.320 0.117 0.000 0.275 90 K C -1.983 174.540 176.600 -0.129 0.000 1.024 90 K CA -0.116 56.133 56.287 -0.063 0.000 0.887 90 K CB 0.558 33.031 32.500 -0.046 0.000 1.084 90 K HN 0.364 nan 8.250 nan 0.000 0.463 91 W N 5.483 126.809 121.300 0.042 0.000 2.429 91 W HA 0.461 5.207 4.660 0.143 0.000 0.314 91 W C -0.351 176.205 176.519 0.063 0.000 1.062 91 W CA -0.718 56.667 57.345 0.066 0.000 1.211 91 W CB 1.257 30.765 29.460 0.080 0.000 1.305 91 W HN 0.378 nan 8.180 nan 0.000 0.476 92 M N 5.322 125.093 119.600 0.286 0.000 2.093 92 M HA 0.510 5.060 4.480 0.117 0.000 0.297 92 M C -1.898 174.548 176.300 0.243 0.000 0.938 92 M CA -0.339 55.084 55.300 0.205 0.000 0.920 92 M CB 0.708 33.393 32.600 0.142 0.000 1.517 92 M HN 0.326 nan 8.290 nan 0.000 0.427 93 L N 6.948 128.264 121.223 0.156 0.000 2.305 93 L HA 0.628 5.038 4.340 0.117 0.000 0.284 93 L C -1.074 175.846 176.870 0.084 0.000 1.013 93 L CA -0.673 54.251 54.840 0.141 0.000 0.819 93 L CB 1.416 43.455 42.059 -0.034 0.000 1.227 93 L HN 0.709 nan 8.230 nan 0.000 0.417 94 I N 2.711 123.402 120.570 0.202 0.000 2.436 94 I HA 0.520 4.760 4.170 0.117 0.000 0.289 94 I C -0.838 175.378 176.117 0.165 0.000 1.010 94 I CA -0.282 61.114 61.300 0.159 0.000 1.098 94 I CB 2.161 40.274 38.000 0.188 0.000 1.266 94 I HN 0.555 nan 8.210 nan 0.000 0.434 95 D N 3.308 123.761 120.400 0.088 0.000 2.736 95 D HA 0.230 4.941 4.640 0.117 0.000 0.223 95 D C 0.766 176.873 176.300 -0.323 0.000 1.231 95 D CA -0.444 53.528 54.000 -0.047 0.000 0.818 95 D CB 2.637 43.400 40.800 -0.062 0.000 1.587 95 D HN 0.607 nan 8.370 nan 0.000 0.463 96 G N 1.771 110.181 108.800 -0.649 0.000 2.462 96 G HA2 -0.136 3.895 3.960 0.117 0.000 0.220 96 G HA3 -0.136 3.895 3.960 0.117 0.000 0.220 96 G C 0.872 175.250 174.900 -0.871 0.000 1.121 96 G CA 0.719 44.891 45.100 -1.546 0.000 0.758 96 G HN 0.366 nan 8.290 nan 0.000 0.559 97 R N -1.197 118.999 120.500 -0.507 0.000 2.843 97 R HA 0.443 4.853 4.340 0.117 0.000 0.232 97 R C -0.277 175.795 176.300 -0.381 0.000 1.305 97 R CA -0.931 54.923 56.100 -0.410 0.000 1.096 97 R CB 0.511 30.687 30.300 -0.207 0.000 1.455 97 R HN 0.215 nan 8.270 nan 0.000 0.520 98 H N 0.258 119.296 119.070 -0.054 0.000 2.508 98 H HA 0.209 4.835 4.556 0.118 0.000 0.358 98 H C -0.225 175.099 175.328 -0.008 0.000 1.212 98 H CA 0.065 56.135 56.048 0.037 0.000 1.356 98 H CB 0.859 30.635 29.762 0.024 0.000 1.525 98 H HN 0.412 nan 8.280 nan 0.000 0.578 99 H N -0.721 118.407 119.070 0.096 0.000 2.615 99 H HA 0.071 4.696 4.556 0.115 0.000 0.346 99 H C 0.011 175.358 175.328 0.033 0.000 1.200 99 H CA -0.662 55.406 56.048 0.033 0.000 1.264 99 H CB 0.719 30.481 29.762 0.001 0.000 1.699 99 H HN 0.509 nan 8.280 nan 0.000 0.567 100 D N 1.635 122.112 120.400 0.127 0.000 2.401 100 D HA -0.009 4.702 4.640 0.117 0.000 0.254 100 D C -1.640 174.700 176.300 0.066 0.000 1.192 100 D CA -1.410 52.634 54.000 0.073 0.000 0.885 100 D CB 0.930 41.766 40.800 0.060 0.000 1.147 100 D HN 0.250 nan 8.370 nan 0.000 0.478 101 P HA -0.201 nan 4.420 nan 0.000 0.219 101 P C 1.401 178.708 177.300 0.010 0.000 1.149 101 P CA 1.235 64.347 63.100 0.019 0.000 0.835 101 P CB -0.206 31.494 31.700 0.001 0.000 0.778 102 I N -4.916 115.661 120.570 0.011 0.000 2.953 102 I HA -0.161 4.079 4.170 0.117 0.000 0.271 102 I C 1.431 177.551 176.117 0.004 0.000 1.286 102 I CA 1.429 62.733 61.300 0.007 0.000 1.449 102 I CB -0.867 37.146 38.000 0.021 0.000 1.086 102 I HN -0.045 nan 8.210 nan 0.000 0.483 103 L N 0.331 121.557 121.223 0.005 0.000 2.585 103 L HA 0.227 4.638 4.340 0.117 0.000 0.226 103 L C 0.168 177.024 176.870 -0.023 0.000 1.113 103 L CA -0.059 54.769 54.840 -0.021 0.000 0.876 103 L CB -0.515 41.532 42.059 -0.021 0.000 1.072 103 L HN 0.233 nan 8.230 nan 0.000 0.468 104 N N 0.247 118.941 118.700 -0.010 0.000 2.530 104 N HA 0.399 5.210 4.740 0.117 0.000 0.277 104 N C 1.030 176.535 175.510 -0.010 0.000 1.168 104 N CA 1.006 54.051 53.050 -0.009 0.000 0.979 104 N CB 1.120 39.604 38.487 -0.005 0.000 1.141 104 N HN 0.166 nan 8.380 nan 0.000 0.459 105 G N 0.305 109.103 108.800 -0.004 0.000 2.176 105 G HA2 -0.244 3.786 3.960 0.117 0.000 0.253 105 G HA3 -0.244 3.786 3.960 0.117 0.000 0.253 105 G C -0.272 174.630 174.900 0.003 0.000 0.979 105 G CA -0.290 44.809 45.100 -0.001 0.000 0.641 105 G HN 0.418 nan 8.290 nan 0.000 0.530 106 L N 0.711 121.936 121.223 0.004 0.000 2.278 106 L HA 0.390 4.801 4.340 0.117 0.000 0.287 106 L C 1.900 178.800 176.870 0.050 0.000 1.072 106 L CA -0.688 54.163 54.840 0.019 0.000 0.819 106 L CB 1.082 43.142 42.059 0.002 0.000 1.176 106 L HN 0.187 nan 8.230 nan 0.000 0.435 107 R N 2.016 122.556 120.500 0.066 0.000 2.120 107 R HA -0.147 4.263 4.340 0.117 0.000 0.234 107 R C 1.245 177.609 176.300 0.106 0.000 1.123 107 R CA 1.800 57.946 56.100 0.078 0.000 0.975 107 R CB 0.158 30.506 30.300 0.081 0.000 0.866 107 R HN 0.835 nan 8.270 nan 0.000 0.446 108 D N 0.096 120.588 120.400 0.152 0.000 2.340 108 D HA -0.057 4.653 4.640 0.117 0.000 0.220 108 D C 0.520 176.978 176.300 0.262 0.000 1.039 108 D CA 0.126 54.255 54.000 0.216 0.000 0.866 108 D CB 0.114 41.100 40.800 0.310 0.000 0.913 108 D HN 0.127 nan 8.370 nan 0.000 0.523 109 V N -1.466 118.552 119.914 0.173 0.000 2.407 109 V HA 0.583 4.773 4.120 0.117 0.000 0.291 109 V C -0.488 175.659 176.094 0.088 0.000 1.018 109 V CA -0.568 61.828 62.300 0.158 0.000 0.842 109 V CB 1.461 33.318 31.823 0.057 0.000 0.996 109 V HN -0.103 nan 8.190 nan 0.000 0.426 110 T N 7.180 121.792 114.554 0.097 0.000 2.875 110 T HA 0.696 5.116 4.350 0.117 0.000 0.284 110 T C -0.286 174.417 174.700 0.006 0.000 0.995 110 T CA -0.315 61.818 62.100 0.054 0.000 1.060 110 T CB 1.264 70.175 68.868 0.072 0.000 0.967 110 T HN 0.696 nan 8.240 nan 0.000 0.476 111 L N 3.092 124.296 121.223 -0.031 0.000 2.377 111 L HA 0.458 4.869 4.340 0.117 0.000 0.270 111 L C -0.617 176.218 176.870 -0.058 0.000 0.991 111 L CA -0.949 53.818 54.840 -0.122 0.000 0.851 111 L CB 1.573 43.515 42.059 -0.195 0.000 1.218 111 L HN 0.365 nan 8.230 nan 0.000 0.420 112 V N 1.837 121.733 119.914 -0.030 0.000 2.567 112 V HA 0.355 4.545 4.120 0.117 0.000 0.289 112 V C 0.452 176.526 176.094 -0.034 0.000 1.049 112 V CA -0.102 62.201 62.300 0.006 0.000 0.969 112 V CB 1.658 33.525 31.823 0.073 0.000 0.995 112 V HN 0.699 nan 8.190 nan 0.000 0.471 113 T N 6.230 120.745 114.554 -0.064 0.000 3.241 113 T HA 0.544 4.965 4.350 0.117 0.000 0.387 113 T C -0.292 174.272 174.700 -0.227 0.000 1.451 113 T CA -0.592 61.421 62.100 -0.145 0.000 1.363 113 T CB -0.051 68.745 68.868 -0.121 0.000 1.074 113 T HN 0.899 nan 8.240 nan 0.000 0.598 114 R N 0.406 120.722 120.500 -0.307 0.000 2.728 114 R HA 0.647 5.057 4.340 0.117 0.000 0.274 114 R C -1.858 174.197 176.300 -0.409 0.000 1.030 114 R CA -1.002 54.893 56.100 -0.342 0.000 0.876 114 R CB 0.723 30.835 30.300 -0.313 0.000 1.259 114 R HN 0.072 nan 8.270 nan 0.000 0.468 115 F N 1.435 121.285 119.950 -0.167 0.000 2.404 115 F HA 0.376 4.973 4.527 0.116 0.000 0.345 115 F C 0.807 176.515 175.800 -0.154 0.000 1.110 115 F CA -0.484 57.444 58.000 -0.121 0.000 1.130 115 F CB 1.937 40.891 39.000 -0.076 0.000 1.129 115 F HN 0.438 nan 8.300 nan 0.000 0.500 116 V N 1.574 121.565 119.914 0.129 0.000 3.036 116 V HA 0.801 4.991 4.120 0.117 0.000 0.308 116 V C -0.674 175.505 176.094 0.141 0.000 1.070 116 V CA -0.377 61.991 62.300 0.113 0.000 1.056 116 V CB 1.650 33.593 31.823 0.201 0.000 1.084 116 V HN 0.842 nan 8.190 nan 0.000 0.471 117 D N 0.156 120.658 120.400 0.170 0.000 2.769 117 D HA 0.148 4.859 4.640 0.117 0.000 0.309 117 D C 0.450 176.827 176.300 0.128 0.000 1.315 117 D CA -0.100 53.971 54.000 0.120 0.000 0.780 117 D CB 1.285 42.135 40.800 0.083 0.000 1.312 117 D HN 0.542 nan 8.370 nan 0.000 0.437 118 E N 0.128 120.375 120.200 0.080 0.000 2.063 118 E HA -0.338 4.083 4.350 0.117 0.000 0.221 118 E C 1.567 178.210 176.600 0.071 0.000 1.052 118 E CA 2.398 58.833 56.400 0.059 0.000 0.891 118 E CB -0.064 29.657 29.700 0.035 0.000 0.792 118 E HN 0.554 nan 8.360 nan 0.000 0.482 119 E N -0.277 119.967 120.200 0.075 0.000 2.132 119 E HA -0.326 4.095 4.350 0.117 0.000 0.218 119 E C 2.043 178.709 176.600 0.111 0.000 1.058 119 E CA 2.119 58.568 56.400 0.082 0.000 0.882 119 E CB -0.581 29.174 29.700 0.092 0.000 0.774 119 E HN 0.460 nan 8.360 nan 0.000 0.467 120 Y N 1.012 121.328 120.300 0.028 0.000 2.163 120 Y HA -0.130 4.490 4.550 0.116 0.000 0.288 120 Y C 2.492 178.410 175.900 0.029 0.000 1.136 120 Y CA 1.729 59.849 58.100 0.033 0.000 1.147 120 Y CB -0.431 38.057 38.460 0.047 0.000 0.987 120 Y HN 0.048 nan 8.280 nan 0.000 0.509 121 L N -0.304 120.948 121.223 0.048 0.000 2.079 121 L HA -0.270 4.140 4.340 0.117 0.000 0.210 121 L C 2.495 179.307 176.870 -0.096 0.000 1.081 121 L CA 1.575 56.392 54.840 -0.038 0.000 0.752 121 L CB -0.572 41.508 42.059 0.033 0.000 0.896 121 L HN 0.196 nan 8.230 nan 0.000 0.433 122 R N -0.971 119.491 120.500 -0.064 0.000 2.148 122 R HA -0.097 4.314 4.340 0.117 0.000 0.227 122 R C 2.533 178.771 176.300 -0.103 0.000 1.103 122 R CA 1.171 57.229 56.100 -0.069 0.000 0.983 122 R CB -0.221 30.056 30.300 -0.039 0.000 0.874 122 R HN 0.227 nan 8.270 nan 0.000 0.451 123 S N 1.229 116.840 115.700 -0.149 0.000 2.357 123 S HA -0.042 4.499 4.470 0.117 0.000 0.221 123 S C 2.010 176.472 174.600 -0.229 0.000 1.031 123 S CA 0.931 59.026 58.200 -0.175 0.000 0.982 123 S CB -0.017 63.076 63.200 -0.179 0.000 0.853 123 S HN 0.373 nan 8.310 nan 0.000 0.458 124 I N -0.653 119.697 120.570 -0.365 0.000 2.439 124 I HA 0.058 4.299 4.170 0.117 0.000 0.251 124 I C 2.268 178.307 176.117 -0.131 0.000 1.139 124 I CA 1.236 62.373 61.300 -0.272 0.000 1.438 124 I CB -0.509 37.295 38.000 -0.327 0.000 1.085 124 I HN 0.119 nan 8.210 nan 0.000 0.427 125 K N 2.217 122.548 120.400 -0.115 0.000 2.063 125 K HA -0.151 4.240 4.320 0.117 0.000 0.208 125 K C 2.024 178.601 176.600 -0.039 0.000 1.048 125 K CA 1.730 57.981 56.287 -0.060 0.000 0.928 125 K CB -0.245 32.213 32.500 -0.070 0.000 0.713 125 K HN 0.335 nan 8.250 nan 0.000 0.442 126 K N 0.192 120.553 120.400 -0.066 0.000 2.063 126 K HA -0.227 4.164 4.320 0.117 0.000 0.208 126 K C 2.293 178.892 176.600 -0.002 0.000 1.048 126 K CA 1.818 58.078 56.287 -0.045 0.000 0.928 126 K CB -0.164 32.303 32.500 -0.055 0.000 0.713 126 K HN 0.399 nan 8.250 nan 0.000 0.442 127 Q N 0.789 120.574 119.800 -0.024 0.000 2.020 127 Q HA -0.185 4.225 4.340 0.117 0.000 0.202 127 Q C 2.036 178.043 176.000 0.012 0.000 0.982 127 Q CA 1.362 57.159 55.803 -0.010 0.000 0.838 127 Q CB 0.053 28.771 28.738 -0.033 0.000 0.899 127 Q HN 0.133 nan 8.270 nan 0.000 0.423 128 L N 0.229 121.459 121.223 0.011 0.000 2.109 128 L HA -0.034 4.376 4.340 0.117 0.000 0.207 128 L C 1.176 178.072 176.870 0.044 0.000 1.086 128 L CA 0.892 55.743 54.840 0.018 0.000 0.760 128 L CB -0.995 41.068 42.059 0.008 0.000 0.910 128 L HN 0.315 nan 8.230 nan 0.000 0.437 129 H N 1.985 121.033 119.070 -0.037 0.000 3.134 129 H HA -0.040 4.585 4.556 0.114 0.000 0.326 129 H C -1.583 173.728 175.328 -0.029 0.000 1.017 129 H CA -0.534 55.494 56.048 -0.033 0.000 1.359 129 H CB 0.561 30.303 29.762 -0.033 0.000 1.300 129 H HN -0.026 nan 8.280 nan 0.000 0.596 130 P HA 0.064 nan 4.420 nan 0.000 0.263 130 P C -0.863 176.254 177.300 -0.305 0.000 1.448 130 P CA -0.207 62.396 63.100 -0.828 0.000 0.983 130 P CB 0.067 31.269 31.700 -0.829 0.000 1.481 131 S N 0.751 116.354 115.700 -0.162 0.000 2.549 131 S HA 0.201 4.741 4.470 0.117 0.000 0.279 131 S C 0.456 175.014 174.600 -0.070 0.000 1.321 131 S CA -0.691 57.448 58.200 -0.103 0.000 1.054 131 S CB 0.571 63.723 63.200 -0.079 0.000 0.899 131 S HN 0.162 nan 8.310 nan 0.000 0.497 132 K N 2.196 122.557 120.400 -0.066 0.000 2.414 132 K HA 0.364 4.755 4.320 0.117 0.000 0.272 132 K C -0.553 176.022 176.600 -0.041 0.000 0.993 132 K CA -0.228 56.035 56.287 -0.040 0.000 0.964 132 K CB 0.146 32.621 32.500 -0.043 0.000 0.925 132 K HN 0.607 nan 8.250 nan 0.000 0.487 133 I N 2.499 123.061 120.570 -0.014 0.000 2.474 133 I HA 0.323 4.563 4.170 0.117 0.000 0.294 133 I C -0.357 175.764 176.117 0.007 0.000 1.005 133 I CA -1.048 60.245 61.300 -0.012 0.000 1.113 133 I CB 1.543 39.548 38.000 0.009 0.000 1.289 133 I HN 0.497 nan 8.210 nan 0.000 0.436 134 I N 6.657 127.220 120.570 -0.012 0.000 2.411 134 I HA 0.272 4.512 4.170 0.117 0.000 0.284 134 I C -0.705 175.449 176.117 0.062 0.000 1.012 134 I CA -0.599 60.720 61.300 0.032 0.000 1.119 134 I CB 1.753 39.712 38.000 -0.068 0.000 1.261 134 I HN 0.332 nan 8.210 nan 0.000 0.448 135 L N 8.289 129.580 121.223 0.112 0.000 2.312 135 L HA 0.564 4.974 4.340 0.117 0.000 0.281 135 L C -0.651 176.235 176.870 0.027 0.000 1.070 135 L CA 0.169 55.053 54.840 0.073 0.000 0.805 135 L CB 0.908 43.017 42.059 0.082 0.000 1.174 135 L HN 0.426 nan 8.230 nan 0.000 0.434 136 I N 4.477 124.983 120.570 -0.107 0.000 2.521 136 I HA 0.210 4.451 4.170 0.117 0.000 0.277 136 I C -0.386 175.602 176.117 -0.215 0.000 1.054 136 I CA -0.226 60.887 61.300 -0.312 0.000 1.117 136 I CB 1.427 38.948 38.000 -0.798 0.000 1.217 136 I HN 0.573 nan 8.210 nan 0.000 0.469 137 S N 3.645 119.331 115.700 -0.023 0.000 2.475 137 S HA 0.272 4.813 4.470 0.117 0.000 0.281 137 S C -0.068 174.626 174.600 0.157 0.000 1.198 137 S CA -0.114 58.150 58.200 0.107 0.000 1.063 137 S CB 0.711 63.976 63.200 0.107 0.000 0.972 137 S HN 0.699 nan 8.310 nan 0.000 0.486 138 D N 3.322 123.861 120.400 0.230 0.000 2.785 138 D HA 0.157 4.868 4.640 0.117 0.000 0.324 138 D C 0.156 176.563 176.300 0.178 0.000 1.523 138 D CA -0.322 53.811 54.000 0.220 0.000 0.789 138 D CB 0.349 41.327 40.800 0.296 0.000 1.171 138 D HN 0.480 nan 8.370 nan 0.000 0.447 139 V N -1.001 119.008 119.914 0.158 0.000 3.083 139 V HA 0.528 4.719 4.120 0.117 0.000 0.303 139 V C 0.474 176.618 176.094 0.083 0.000 1.151 139 V CA -0.142 62.231 62.300 0.122 0.000 1.275 139 V CB 0.632 32.515 31.823 0.100 0.000 0.950 139 V HN 0.220 nan 8.190 nan 0.000 0.506 140 A N 3.230 126.090 122.820 0.067 0.000 2.469 140 A HA 0.900 5.290 4.320 0.117 0.000 0.299 140 A C -0.152 177.436 177.584 0.008 0.000 1.098 140 A CA -0.471 51.588 52.037 0.036 0.000 0.737 140 A CB 1.991 21.020 19.000 0.049 0.000 1.312 140 A HN 1.122 nan 8.150 nan 0.000 0.414 146 N N -1.174 117.538 118.700 0.020 0.000 2.691 146 N HA -0.141 4.669 4.740 0.117 0.000 0.228 146 N C -0.888 174.644 175.510 0.038 0.000 0.624 146 N CA 1.101 54.166 53.050 0.025 0.000 1.755 146 N CB -0.705 37.792 38.487 0.016 0.000 1.714 146 N HN 0.439 nan 8.380 nan 0.000 0.347 147 E N 1.166 121.389 120.200 0.038 0.000 2.308 147 E HA 0.502 4.922 4.350 0.117 0.000 0.275 147 E C -2.682 173.937 176.600 0.032 0.000 0.890 147 E CA -1.206 55.229 56.400 0.058 0.000 0.754 147 E CB 1.948 31.707 29.700 0.099 0.000 1.207 147 E HN 0.146 nan 8.360 nan 0.000 0.426 148 P HA 0.128 nan 4.420 nan 0.000 0.274 148 P C -0.364 176.921 177.300 -0.024 0.000 1.231 148 P CA -0.254 62.830 63.100 -0.027 0.000 0.790 148 P CB 0.679 32.340 31.700 -0.065 0.000 0.951 149 S N 0.410 116.082 115.700 -0.046 0.000 2.593 149 S HA 0.057 4.597 4.470 0.117 0.000 0.269 149 S C 1.237 175.786 174.600 -0.084 0.000 1.334 149 S CA 0.008 58.182 58.200 -0.042 0.000 1.015 149 S CB 0.077 63.244 63.200 -0.054 0.000 0.912 149 S HN 0.431 nan 8.310 nan 0.000 0.541 150 T N 3.605 118.120 114.554 -0.065 0.000 2.881 150 T HA -0.036 4.385 4.350 0.117 0.000 0.270 150 T C 1.991 176.570 174.700 -0.202 0.000 1.068 150 T CA 1.450 63.475 62.100 -0.126 0.000 1.131 150 T CB -0.628 68.193 68.868 -0.078 0.000 0.871 150 T HN 0.771 nan 8.240 nan 0.000 0.479 151 A N 1.662 124.387 122.820 -0.158 0.000 1.969 151 A HA -0.100 4.290 4.320 0.117 0.000 0.218 151 A C 2.085 179.552 177.584 -0.194 0.000 1.169 151 A CA 1.324 53.260 52.037 -0.169 0.000 0.635 151 A CB -0.332 18.598 19.000 -0.117 0.000 0.810 151 A HN 0.338 nan 8.150 nan 0.000 0.445 152 D N -0.074 120.215 120.400 -0.185 0.000 2.194 152 D HA -0.024 4.687 4.640 0.117 0.000 0.204 152 D C 1.937 178.050 176.300 -0.312 0.000 0.964 152 D CA 0.675 54.555 54.000 -0.201 0.000 0.846 152 D CB -0.134 40.574 40.800 -0.154 0.000 0.962 152 D HN 0.441 nan 8.370 nan 0.000 0.490 153 L N 0.454 121.443 121.223 -0.389 0.000 2.056 153 L HA -0.103 4.308 4.340 0.117 0.000 0.207 153 L C 2.569 178.953 176.870 -0.809 0.000 1.078 153 L CA 0.650 55.071 54.840 -0.697 0.000 0.749 153 L CB -0.318 41.426 42.059 -0.524 0.000 0.901 153 L HN 0.015 nan 8.230 nan 0.000 0.433 154 L N -1.237 119.670 121.223 -0.527 0.000 2.017 154 L HA -0.208 4.203 4.340 0.117 0.000 0.208 154 L C 2.791 179.485 176.870 -0.293 0.000 1.073 154 L CA 1.305 55.870 54.840 -0.459 0.000 0.745 154 L CB -0.679 41.140 42.059 -0.401 0.000 0.894 154 L HN 0.215 nan 8.230 nan 0.000 0.432 155 S N -0.196 115.355 115.700 -0.249 0.000 2.399 155 S HA -0.167 4.373 4.470 0.117 0.000 0.231 155 S C 1.645 176.153 174.600 -0.153 0.000 1.022 155 S CA 1.576 59.678 58.200 -0.164 0.000 0.983 155 S CB -0.288 62.825 63.200 -0.145 0.000 0.803 155 S HN 0.467 nan 8.310 nan 0.000 0.480 156 N N -0.881 117.670 118.700 -0.249 0.000 2.092 156 N HA -0.059 4.751 4.740 0.117 0.000 0.189 156 N C 1.381 176.845 175.510 -0.076 0.000 1.040 156 N CA 1.409 54.341 53.050 -0.196 0.000 0.845 156 N CB -0.271 38.034 38.487 -0.304 0.000 1.017 156 N HN 0.364 nan 8.380 nan 0.000 0.426 157 Y N 1.610 121.888 120.300 -0.037 0.000 2.315 157 Y HA -0.080 4.541 4.550 0.118 0.000 0.288 157 Y C 2.355 178.259 175.900 0.006 0.000 1.154 157 Y CA 0.362 58.463 58.100 0.001 0.000 1.229 157 Y CB -1.082 37.380 38.460 0.002 0.000 0.980 157 Y HN 0.098 nan 8.280 nan 0.000 0.540 158 A N 0.357 123.231 122.820 0.090 0.000 1.828 158 A HA -0.194 4.196 4.320 0.117 0.000 0.215 158 A C 2.296 179.918 177.584 0.063 0.000 1.203 158 A CA 1.722 53.797 52.037 0.064 0.000 0.614 158 A CB -1.270 17.732 19.000 0.002 0.000 0.844 158 A HN 0.358 nan 8.150 nan 0.000 0.445 159 L N 0.003 121.249 121.223 0.039 0.000 2.021 159 L HA -0.300 4.111 4.340 0.117 0.000 0.215 159 L C 2.594 179.506 176.870 0.069 0.000 1.074 159 L CA 2.657 57.526 54.840 0.047 0.000 0.760 159 L CB -0.820 41.262 42.059 0.039 0.000 0.889 159 L HN 0.566 nan 8.230 nan 0.000 0.433 160 Q N -0.795 119.062 119.800 0.094 0.000 2.152 160 Q HA -0.236 4.174 4.340 0.117 0.000 0.206 160 Q C 1.981 178.028 176.000 0.077 0.000 0.985 160 Q CA 1.741 57.605 55.803 0.103 0.000 0.863 160 Q CB -0.371 28.453 28.738 0.144 0.000 0.904 160 Q HN 0.662 nan 8.270 nan 0.000 0.422 161 N N -0.173 118.573 118.700 0.077 0.000 2.309 161 N HA -0.097 4.713 4.740 0.117 0.000 0.182 161 N C 1.751 177.272 175.510 0.019 0.000 1.018 161 N CA 0.914 53.993 53.050 0.049 0.000 0.876 161 N CB 0.192 38.720 38.487 0.068 0.000 0.972 161 N HN 0.092 nan 8.380 nan 0.000 0.434 162 V N 1.768 121.700 119.914 0.029 0.000 2.379 162 V HA -0.153 4.037 4.120 0.117 0.000 0.245 162 V C 2.357 178.457 176.094 0.009 0.000 1.044 162 V CA 1.140 63.449 62.300 0.015 0.000 1.036 162 V CB -0.379 31.460 31.823 0.027 0.000 0.664 162 V HN 0.239 nan 8.190 nan 0.000 0.453 163 M N -0.444 119.174 119.600 0.029 0.000 2.149 163 M HA -0.176 4.374 4.480 0.117 0.000 0.261 163 M C 2.147 178.443 176.300 -0.007 0.000 1.064 163 M CA 1.799 57.118 55.300 0.032 0.000 1.102 163 M CB -0.521 32.116 32.600 0.062 0.000 1.369 163 M HN 0.242 nan 8.290 nan 0.000 0.408 164 I N -0.360 120.192 120.570 -0.030 0.000 2.226 164 I HA -0.195 4.045 4.170 0.117 0.000 0.245 164 I C 2.421 178.450 176.117 -0.147 0.000 1.100 164 I CA 1.454 62.684 61.300 -0.117 0.000 1.374 164 I CB -1.530 36.381 38.000 -0.148 0.000 1.057 164 I HN 0.234 nan 8.210 nan 0.000 0.413 165 S N 1.082 116.723 115.700 -0.097 0.000 2.345 165 S HA -0.037 4.503 4.470 0.117 0.000 0.219 165 S C 2.022 176.578 174.600 -0.074 0.000 1.031 165 S CA 0.855 59.001 58.200 -0.090 0.000 0.984 165 S CB -0.060 63.103 63.200 -0.062 0.000 0.874 165 S HN 0.216 nan 8.310 nan 0.000 0.451 166 I N 1.660 122.200 120.570 -0.050 0.000 2.072 166 I HA -0.092 4.148 4.170 0.117 0.000 0.235 166 I C 2.123 178.208 176.117 -0.053 0.000 1.058 166 I CA 1.223 62.495 61.300 -0.045 0.000 1.320 166 I CB -1.693 36.292 38.000 -0.026 0.000 1.047 166 I HN 0.230 nan 8.210 nan 0.000 0.397 167 L N 0.944 122.142 121.223 -0.041 0.000 2.187 167 L HA -0.120 4.290 4.340 0.117 0.000 0.213 167 L C 0.974 177.817 176.870 -0.044 0.000 1.100 167 L CA 0.861 55.681 54.840 -0.033 0.000 0.765 167 L CB -1.549 40.504 42.059 -0.010 0.000 0.904 167 L HN 0.468 nan 8.230 nan 0.000 0.437 168 N N -0.049 118.601 118.700 -0.083 0.000 2.667 168 N HA -0.142 4.668 4.740 0.117 0.000 0.263 168 N C -2.255 173.212 175.510 -0.071 0.000 1.038 168 N CA 0.300 53.283 53.050 -0.111 0.000 0.749 168 N CB -0.349 38.092 38.487 -0.076 0.000 0.892 168 N HN 0.230 nan 8.380 nan 0.000 0.546 169 P HA 0.077 nan 4.420 nan 0.000 0.275 169 P C 1.322 178.706 177.300 0.139 0.000 1.228 169 P CA -0.332 62.793 63.100 0.041 0.000 0.786 169 P CB 0.855 32.607 31.700 0.086 0.000 0.927 170 V N -0.309 119.691 119.914 0.143 0.000 2.809 170 V HA 0.269 4.459 4.120 0.117 0.000 0.256 170 V C 0.818 177.060 176.094 0.248 0.000 1.080 170 V CA 1.240 63.643 62.300 0.172 0.000 1.102 170 V CB -1.346 30.520 31.823 0.072 0.000 0.705 170 V HN 0.758 nan 8.190 nan 0.000 0.475 171 A N -0.067 122.919 122.820 0.278 0.000 2.594 171 A HA 0.769 5.160 4.320 0.117 0.000 0.296 171 A C -0.436 177.347 177.584 0.332 0.000 1.061 171 A CA 0.179 52.356 52.037 0.235 0.000 0.689 171 A CB 1.429 20.537 19.000 0.179 0.000 1.280 171 A HN 1.031 nan 8.150 nan 0.000 0.406 172 S N -0.056 115.790 115.700 0.243 0.000 2.618 172 S HA 0.884 5.425 4.470 0.117 0.000 0.277 172 S C -0.641 173.808 174.600 -0.252 0.000 1.138 172 S CA -0.211 58.075 58.200 0.142 0.000 0.844 172 S CB 1.825 65.167 63.200 0.237 0.000 1.127 172 S HN 1.987 nan 8.310 nan 0.000 0.474 173 S N 1.055 116.530 115.700 -0.375 0.000 2.721 173 S HA 0.626 5.166 4.470 0.117 0.000 0.264 173 S C -1.421 173.052 174.600 -0.212 0.000 1.161 173 S CA -0.658 57.206 58.200 -0.559 0.000 1.113 173 S CB -0.607 61.947 63.200 -1.078 0.000 1.079 173 S HN 0.648 nan 8.310 nan 0.000 0.479 174 L N 2.919 124.081 121.223 -0.101 0.000 2.286 174 L HA 0.665 5.075 4.340 0.117 0.000 0.265 174 L C 0.221 177.135 176.870 0.073 0.000 1.012 174 L CA -0.926 53.922 54.840 0.013 0.000 0.818 174 L CB 0.583 42.668 42.059 0.044 0.000 1.337 174 L HN 0.410 nan 8.230 nan 0.000 0.438 175 K N 0.440 120.934 120.400 0.156 0.000 2.237 175 K HA 0.267 4.658 4.320 0.117 0.000 0.270 175 K C -1.132 175.653 176.600 0.308 0.000 1.015 175 K CA -0.001 56.416 56.287 0.215 0.000 0.949 175 K CB 1.101 33.747 32.500 0.243 0.000 0.976 175 K HN 0.696 nan 8.250 nan 0.000 0.472 176 W N 4.149 125.420 121.300 -0.048 0.000 2.822 176 W HA 0.222 4.954 4.660 0.120 0.000 0.317 176 W C -1.460 174.930 176.519 -0.215 0.000 1.033 176 W CA -0.614 56.585 57.345 -0.242 0.000 1.252 176 W CB 0.969 30.265 29.460 -0.274 0.000 1.186 176 W HN 0.435 nan 8.180 nan 0.000 0.383 177 R N 5.524 125.780 120.500 -0.408 0.000 2.473 177 R HA 0.294 4.705 4.340 0.117 0.000 0.303 177 R C -0.610 175.176 176.300 -0.855 0.000 1.002 177 R CA -0.296 55.422 56.100 -0.637 0.000 0.884 177 R CB 1.377 31.524 30.300 -0.256 0.000 1.173 177 R HN 0.514 nan 8.270 nan 0.000 0.464 178 C N 5.779 124.252 119.300 -1.378 0.000 2.657 178 C HA 0.230 4.760 4.460 0.117 0.000 0.420 178 C C -1.861 172.860 174.990 -0.448 0.000 1.323 178 C CA -0.969 57.470 59.018 -0.965 0.000 1.894 178 C CB 0.105 27.275 27.740 -0.951 0.000 2.681 178 C HN 0.575 nan 8.230 nan 0.000 0.613 179 P HA 0.137 nan 4.420 nan 0.000 0.269 179 P C -0.764 176.524 177.300 -0.020 0.000 1.215 179 P CA 0.115 63.177 63.100 -0.063 0.000 0.780 179 P CB 0.231 31.973 31.700 0.070 0.000 0.898 180 F N 2.863 122.883 119.950 0.116 0.000 2.495 180 F HA 0.139 4.738 4.527 0.120 0.000 0.365 180 F C -1.083 174.827 175.800 0.182 0.000 1.090 180 F CA -1.321 56.726 58.000 0.077 0.000 1.235 180 F CB -0.457 38.530 39.000 -0.021 0.000 1.119 180 F HN 0.392 nan 8.300 nan 0.000 0.562 181 P HA -0.250 nan 4.420 nan 0.000 0.215 181 P C 1.287 178.716 177.300 0.215 0.000 1.163 181 P CA 2.025 65.232 63.100 0.179 0.000 0.894 181 P CB -0.007 31.725 31.700 0.053 0.000 0.791 182 D N -0.573 119.929 120.400 0.170 0.000 2.354 182 D HA -0.200 4.510 4.640 0.117 0.000 0.216 182 D C 0.672 177.068 176.300 0.160 0.000 0.970 182 D CA 0.982 55.056 54.000 0.125 0.000 0.905 182 D CB -0.596 40.237 40.800 0.054 0.000 0.903 182 D HN 0.389 nan 8.370 nan 0.000 0.508 183 Q N -0.446 119.498 119.800 0.240 0.000 2.182 183 Q HA 0.128 4.539 4.340 0.117 0.000 0.305 183 Q C -0.302 175.853 176.000 0.258 0.000 0.880 183 Q CA -0.565 55.364 55.803 0.211 0.000 1.131 183 Q CB 0.388 29.248 28.738 0.203 0.000 1.237 183 Q HN 0.315 nan 8.270 nan 0.000 0.447 184 W N 0.690 122.035 121.300 0.076 0.000 2.184 184 W HA 0.208 4.937 4.660 0.115 0.000 0.338 184 W C -0.119 176.437 176.519 0.062 0.000 1.257 184 W CA 0.337 57.730 57.345 0.080 0.000 1.243 184 W CB 0.673 30.184 29.460 0.085 0.000 1.122 184 W HN 0.220 nan 8.180 nan 0.000 0.585 185 I N 1.569 121.870 120.570 -0.448 0.000 3.664 185 I HA 0.044 4.284 4.170 0.117 0.000 0.251 185 I C -0.077 175.869 176.117 -0.285 0.000 1.134 185 I CA 0.175 61.313 61.300 -0.270 0.000 1.520 185 I CB 0.653 38.492 38.000 -0.268 0.000 1.638 185 I HN 0.211 nan 8.210 nan 0.000 0.431 186 K N 0.399 120.499 120.400 -0.499 0.000 2.430 186 K HA 0.548 4.939 4.320 0.117 0.000 0.268 186 K C -1.792 174.687 176.600 -0.201 0.000 1.043 186 K CA -0.830 55.344 56.287 -0.188 0.000 0.899 186 K CB 1.481 33.944 32.500 -0.061 0.000 1.472 186 K HN -0.222 nan 8.250 nan 0.000 0.451 187 D N -0.578 119.928 120.400 0.177 0.000 2.506 187 D HA 0.642 5.352 4.640 0.117 0.000 0.272 187 D C -0.588 175.932 176.300 0.366 0.000 1.214 187 D CA 0.033 54.223 54.000 0.316 0.000 1.067 187 D CB 0.382 41.291 40.800 0.181 0.000 1.117 187 D HN 0.488 nan 8.370 nan 0.000 0.578 188 F N -2.970 116.916 119.950 -0.107 0.000 2.944 188 F HA 0.485 5.081 4.527 0.114 0.000 0.324 188 F C -2.056 173.549 175.800 -0.324 0.000 1.151 188 F CA -1.444 56.496 58.000 -0.099 0.000 0.883 188 F CB 0.450 39.459 39.000 0.015 0.000 1.341 188 F HN 0.173 nan 8.300 nan 0.000 0.456 189 Y N 2.071 122.435 120.300 0.107 0.000 2.485 189 Y HA 0.817 5.436 4.550 0.114 0.000 0.345 189 Y C 0.100 176.000 175.900 -0.000 0.000 0.998 189 Y CA -1.249 56.833 58.100 -0.031 0.000 1.059 189 Y CB 2.046 40.508 38.460 0.004 0.000 1.234 189 Y HN 0.765 nan 8.280 nan 0.000 0.461 190 I N -0.438 120.116 120.570 -0.028 0.000 2.865 190 I HA 0.712 4.952 4.170 0.117 0.000 0.302 190 I C -3.091 172.960 176.117 -0.111 0.000 1.140 190 I CA -3.050 58.162 61.300 -0.146 0.000 1.021 190 I CB 2.463 40.130 38.000 -0.555 0.000 1.233 190 I HN 0.250 nan 8.210 nan 0.000 0.427 191 P HA -0.106 nan 4.420 nan 0.000 0.269 191 P C -0.878 176.420 177.300 -0.003 0.000 1.205 191 P CA 0.407 63.539 63.100 0.054 0.000 0.780 191 P CB 0.195 31.978 31.700 0.138 0.000 0.858 192 H N 1.449 120.506 119.070 -0.022 0.000 2.610 192 H HA 0.519 5.139 4.556 0.107 0.000 0.336 192 H C 0.143 175.397 175.328 -0.123 0.000 1.087 192 H CA 0.545 56.553 56.048 -0.066 0.000 1.405 192 H CB 0.042 29.786 29.762 -0.030 0.000 1.460 192 H HN 0.590 nan 8.280 nan 0.000 0.538 193 G N 3.562 112.155 108.800 -0.344 0.000 2.356 193 G HA2 0.055 4.085 3.960 0.117 0.000 0.294 193 G HA3 0.055 4.085 3.960 0.117 0.000 0.294 193 G C -1.511 173.239 174.900 -0.251 0.000 1.423 193 G CA -1.047 43.920 45.100 -0.223 0.000 0.806 193 G HN 0.689 nan 8.290 nan 0.000 0.527 194 N N -0.461 118.134 118.700 -0.174 0.000 2.456 194 N HA 0.479 5.290 4.740 0.117 0.000 0.288 194 N C -0.634 174.901 175.510 0.042 0.000 1.059 194 N CA -0.651 52.300 53.050 -0.165 0.000 0.946 194 N CB 0.727 38.939 38.487 -0.460 0.000 1.150 194 N HN 0.166 nan 8.380 nan 0.000 0.479 195 K N 3.151 123.667 120.400 0.193 0.000 2.250 195 K HA 0.148 4.538 4.320 0.117 0.000 0.285 195 K C -0.202 176.681 176.600 0.473 0.000 1.097 195 K CA 0.053 56.535 56.287 0.325 0.000 0.913 195 K CB 0.540 33.277 32.500 0.395 0.000 1.179 195 K HN 0.487 nan 8.250 nan 0.000 0.462 196 M N 4.974 124.834 119.600 0.433 0.000 2.146 196 M HA 0.121 4.671 4.480 0.117 0.000 0.352 196 M C -0.884 175.537 176.300 0.202 0.000 1.343 196 M CA -0.677 54.856 55.300 0.388 0.000 1.115 196 M CB 0.374 33.191 32.600 0.362 0.000 1.657 196 M HN 0.288 nan 8.290 nan 0.000 0.471 197 L N 4.898 126.207 121.223 0.144 0.000 2.453 197 L HA 0.238 4.648 4.340 0.117 0.000 0.261 197 L C 0.099 177.038 176.870 0.115 0.000 1.179 197 L CA 0.410 55.348 54.840 0.163 0.000 0.813 197 L CB 0.823 42.995 42.059 0.188 0.000 1.110 197 L HN 0.679 nan 8.230 nan 0.000 0.466 198 Q N 2.582 122.436 119.800 0.090 0.000 2.331 198 Q HA 0.481 4.891 4.340 0.117 0.000 0.267 198 Q C -2.343 173.601 176.000 -0.093 0.000 1.006 198 Q CA -1.796 53.990 55.803 -0.027 0.000 0.818 198 Q CB 1.716 30.454 28.738 -0.000 0.000 1.276 198 Q HN 0.373 nan 8.270 nan 0.000 0.450 199 P HA 0.192 nan 4.420 nan 0.000 0.282 199 P C -0.945 176.260 177.300 -0.158 0.000 1.249 199 P CA -0.402 62.456 63.100 -0.404 0.000 0.806 199 P CB 0.317 31.647 31.700 -0.617 0.000 0.984 200 F N -1.236 118.636 119.950 -0.129 0.000 3.091 200 F HA -0.217 4.379 4.527 0.115 0.000 0.288 200 F C 0.677 176.432 175.800 -0.076 0.000 0.907 200 F CA 0.694 58.630 58.000 -0.106 0.000 1.028 200 F CB -2.164 36.743 39.000 -0.155 0.000 1.022 200 F HN 0.286 nan 8.300 nan 0.000 0.665 201 A N -0.919 121.919 122.820 0.030 0.000 2.294 201 A HA 0.823 5.213 4.320 0.117 0.000 0.330 201 A C -1.972 175.626 177.584 0.024 0.000 1.133 201 A CA -1.767 50.288 52.037 0.030 0.000 0.836 201 A CB 0.469 19.479 19.000 0.016 0.000 1.190 201 A HN 0.004 nan 8.150 nan 0.000 0.492 202 P HA -0.044 nan 4.420 nan 0.000 0.267 202 P C 0.881 178.178 177.300 -0.004 0.000 1.175 202 P CA 0.581 63.704 63.100 0.039 0.000 0.763 202 P CB 0.435 32.176 31.700 0.068 0.000 0.795 203 S N 0.809 116.491 115.700 -0.030 0.000 2.372 203 S HA -0.209 4.331 4.470 0.117 0.000 0.227 203 S C 0.568 174.903 174.600 -0.442 0.000 1.044 203 S CA 1.666 59.740 58.200 -0.210 0.000 1.050 203 S CB -0.649 62.475 63.200 -0.128 0.000 0.901 203 S HN 0.515 nan 8.310 nan 0.000 0.447 204 Y N 0.967 121.329 120.300 0.104 0.000 2.553 204 Y HA 0.537 5.158 4.550 0.118 0.000 0.369 204 Y C 0.162 176.172 175.900 0.183 0.000 0.964 204 Y CA -0.617 57.584 58.100 0.168 0.000 1.156 204 Y CB 0.645 39.256 38.460 0.252 0.000 1.218 204 Y HN 0.036 nan 8.280 nan 0.000 0.630 205 S N 0.176 115.988 115.700 0.187 0.000 2.509 205 S HA 0.768 5.308 4.470 0.117 0.000 0.297 205 S C 0.763 175.431 174.600 0.114 0.000 1.118 205 S CA 0.042 58.328 58.200 0.143 0.000 1.074 205 S CB 1.410 64.658 63.200 0.080 0.000 1.038 205 S HN 0.528 nan 8.310 nan 0.000 0.498 206 A N 2.732 125.582 122.820 0.050 0.000 2.288 206 A HA 0.335 4.725 4.320 0.117 0.000 0.216 206 A C 0.664 178.160 177.584 -0.147 0.000 1.199 206 A CA -0.176 51.841 52.037 -0.034 0.000 0.891 206 A CB -0.332 18.592 19.000 -0.127 0.000 0.923 206 A HN 0.854 nan 8.150 nan 0.000 0.500 207 E N 1.224 121.360 120.200 -0.107 0.000 2.529 207 E HA 0.202 4.622 4.350 0.117 0.000 0.259 207 E C 0.024 176.593 176.600 -0.052 0.000 0.966 207 E CA 0.380 56.719 56.400 -0.102 0.000 0.937 207 E CB 0.171 29.858 29.700 -0.021 0.000 0.923 207 E HN 0.603 nan 8.360 nan 0.000 0.468 208 M N 2.724 122.293 119.600 -0.051 0.000 2.907 208 M HA 0.612 5.163 4.480 0.117 0.000 0.282 208 M C -0.816 175.549 176.300 0.108 0.000 1.259 208 M CA -1.225 54.102 55.300 0.044 0.000 0.753 208 M CB 1.339 33.972 32.600 0.055 0.000 1.744 208 M HN 0.063 nan 8.290 nan 0.000 0.434 209 R N 1.293 121.878 120.500 0.142 0.000 2.409 209 R HA 0.544 4.955 4.340 0.117 0.000 0.313 209 R C -1.587 174.786 176.300 0.122 0.000 0.953 209 R CA -0.492 55.681 56.100 0.122 0.000 0.849 209 R CB 1.336 31.694 30.300 0.096 0.000 1.171 209 R HN 0.647 nan 8.270 nan 0.000 0.458 210 L N 5.889 127.150 121.223 0.065 0.000 2.375 210 L HA 0.345 4.756 4.340 0.117 0.000 0.276 210 L C -1.081 175.728 176.870 -0.101 0.000 1.162 210 L CA 0.207 55.032 54.840 -0.024 0.000 0.991 210 L CB -0.142 41.827 42.059 -0.150 0.000 1.315 210 L HN 0.543 nan 8.230 nan 0.000 0.431 211 L N 4.260 125.442 121.223 -0.068 0.000 2.319 211 L HA 0.459 4.869 4.340 0.117 0.000 0.280 211 L C 0.268 177.067 176.870 -0.119 0.000 1.099 211 L CA -0.184 54.574 54.840 -0.137 0.000 0.828 211 L CB 0.505 42.589 42.059 0.042 0.000 1.150 211 L HN 0.705 nan 8.230 nan 0.000 0.442 212 S N 3.372 118.969 115.700 -0.171 0.000 2.540 212 S HA 0.728 5.269 4.470 0.117 0.000 0.275 212 S C -0.775 173.586 174.600 -0.398 0.000 1.123 212 S CA -0.824 57.214 58.200 -0.270 0.000 0.907 212 S CB 1.995 64.983 63.200 -0.354 0.000 1.081 212 S HN 0.421 nan 8.310 nan 0.000 0.476 213 I N 2.891 123.239 120.570 -0.369 0.000 2.389 213 I HA 0.402 4.642 4.170 0.117 0.000 0.288 213 I C -1.013 174.877 176.117 -0.378 0.000 0.999 213 I CA -0.707 60.411 61.300 -0.304 0.000 1.129 213 I CB 0.904 38.828 38.000 -0.127 0.000 1.288 213 I HN 0.641 nan 8.210 nan 0.000 0.444 214 Y N 3.595 123.903 120.300 0.013 0.000 2.334 214 Y HA 0.304 4.932 4.550 0.129 0.000 0.325 214 Y C 1.312 177.197 175.900 -0.024 0.000 1.308 214 Y CA -0.579 57.515 58.100 -0.009 0.000 1.389 214 Y CB 0.777 39.236 38.460 -0.002 0.000 1.328 214 Y HN 0.422 nan 8.280 nan 0.000 0.532 215 T N -0.121 114.527 114.554 0.157 0.000 3.288 215 T HA 0.332 4.752 4.350 0.117 0.000 0.293 215 T C 1.151 175.880 174.700 0.048 0.000 1.008 215 T CA 0.087 62.224 62.100 0.061 0.000 0.929 215 T CB -0.102 68.775 68.868 0.014 0.000 1.152 215 T HN 1.092 nan 8.240 nan 0.000 0.517 216 G N 3.235 112.074 108.800 0.066 0.000 4.230 216 G HA2 -0.398 3.632 3.960 0.117 0.000 0.340 216 G HA3 -0.398 3.632 3.960 0.117 0.000 0.340 216 G C 0.999 175.895 174.900 -0.008 0.000 1.315 216 G CA 0.714 45.824 45.100 0.016 0.000 1.033 216 G HN 0.473 nan 8.290 nan 0.000 0.741 217 E N 2.054 122.250 120.200 -0.007 0.000 2.338 217 E HA 0.011 4.431 4.350 0.117 0.000 0.197 217 E C 0.649 177.239 176.600 -0.017 0.000 1.007 217 E CA 0.713 57.103 56.400 -0.016 0.000 0.849 217 E CB -0.211 29.481 29.700 -0.013 0.000 0.774 217 E HN 0.563 nan 8.360 nan 0.000 0.506 218 N N 1.123 119.819 118.700 -0.008 0.000 2.706 218 N HA 0.149 4.959 4.740 0.117 0.000 0.240 218 N C -0.600 174.915 175.510 0.008 0.000 1.039 218 N CA -0.337 52.707 53.050 -0.010 0.000 0.888 218 N CB 0.969 39.446 38.487 -0.017 0.000 1.128 218 N HN 0.047 nan 8.380 nan 0.000 0.512 219 M N 1.655 121.253 119.600 -0.003 0.000 2.291 219 M HA 0.392 4.943 4.480 0.117 0.000 0.324 219 M C -0.549 175.761 176.300 0.017 0.000 1.148 219 M CA 0.052 55.361 55.300 0.016 0.000 1.104 219 M CB 0.725 33.304 32.600 -0.035 0.000 1.483 219 M HN 0.264 nan 8.290 nan 0.000 0.467 220 R N 4.179 124.715 120.500 0.061 0.000 2.548 220 R HA 0.677 5.088 4.340 0.117 0.000 0.280 220 R C -1.667 174.702 176.300 0.113 0.000 1.061 220 R CA -0.697 55.433 56.100 0.051 0.000 0.915 220 R CB 1.407 31.693 30.300 -0.022 0.000 1.210 220 R HN 0.706 nan 8.270 nan 0.000 0.442 221 L N 0.918 122.199 121.223 0.097 0.000 2.301 221 L HA 0.715 5.125 4.340 0.117 0.000 0.264 221 L C -0.084 176.886 176.870 0.166 0.000 1.016 221 L CA -1.044 53.873 54.840 0.129 0.000 0.821 221 L CB 2.562 44.690 42.059 0.116 0.000 1.346 221 L HN 0.696 nan 8.230 nan 0.000 0.429 222 T N -2.012 112.626 114.554 0.140 0.000 2.928 222 T HA 0.374 4.794 4.350 0.117 0.000 0.296 222 T C -0.569 174.103 174.700 -0.047 0.000 1.000 222 T CA -0.830 61.317 62.100 0.079 0.000 0.989 222 T CB 1.814 70.677 68.868 -0.009 0.000 1.005 222 T HN 0.568 nan 8.240 nan 0.000 0.442 223 R N 2.638 123.068 120.500 -0.117 0.000 2.421 223 R HA 0.403 4.814 4.340 0.117 0.000 0.305 223 R C -0.612 175.439 176.300 -0.416 0.000 1.039 223 R CA -0.254 55.495 56.100 -0.585 0.000 1.003 223 R CB 0.139 30.141 30.300 -0.497 0.000 0.959 223 R HN 0.621 nan 8.270 nan 0.000 0.427 224 V N 4.900 124.459 119.914 -0.592 0.000 2.439 224 V HA 0.275 4.466 4.120 0.117 0.000 0.282 224 V C 0.702 176.687 176.094 -0.182 0.000 1.039 224 V CA -0.451 61.607 62.300 -0.402 0.000 0.913 224 V CB 1.367 32.758 31.823 -0.721 0.000 0.983 224 V HN 0.995 nan 8.190 nan 0.000 0.460 225 T N 0.967 115.503 114.554 -0.030 0.000 2.807 225 T HA 0.422 4.842 4.350 0.117 0.000 0.277 225 T C 0.727 175.148 174.700 -0.466 0.000 1.006 225 T CA -0.643 61.445 62.100 -0.019 0.000 1.006 225 T CB 1.913 70.725 68.868 -0.093 0.000 1.274 225 T HN 0.494 nan 8.240 nan 0.000 0.569 226 K N -0.012 119.855 120.400 -0.888 0.000 2.243 226 K HA -0.030 4.360 4.320 0.117 0.000 0.201 226 K C 2.346 178.594 176.600 -0.587 0.000 1.051 226 K CA 1.188 56.663 56.287 -1.353 0.000 0.970 226 K CB -0.306 31.346 32.500 -1.413 0.000 0.755 226 K HN 0.640 nan 8.250 nan 0.000 0.465 227 S N 0.964 116.449 115.700 -0.359 0.000 2.356 227 S HA -0.179 4.361 4.470 0.117 0.000 0.223 227 S C 1.462 175.949 174.600 -0.189 0.000 1.032 227 S CA 1.473 59.544 58.200 -0.215 0.000 1.005 227 S CB -0.419 62.692 63.200 -0.148 0.000 0.867 227 S HN 0.277 nan 8.310 nan 0.000 0.449 228 D N 2.620 122.909 120.400 -0.185 0.000 2.104 228 D HA -0.038 4.672 4.640 0.117 0.000 0.194 228 D C 2.377 178.621 176.300 -0.093 0.000 0.994 228 D CA 1.590 55.499 54.000 -0.152 0.000 0.830 228 D CB -0.898 39.858 40.800 -0.072 0.000 0.959 228 D HN 0.578 nan 8.370 nan 0.000 0.452 229 A N 0.727 123.510 122.820 -0.063 0.000 1.986 229 A HA -0.177 4.213 4.320 0.117 0.000 0.220 229 A C 2.536 180.154 177.584 0.057 0.000 1.171 229 A CA 1.354 53.433 52.037 0.071 0.000 0.640 229 A CB -0.661 18.258 19.000 -0.135 0.000 0.811 229 A HN 0.180 nan 8.150 nan 0.000 0.451 230 V N 0.807 120.694 119.914 -0.045 0.000 2.407 230 V HA -0.181 4.010 4.120 0.117 0.000 0.245 230 V C 2.395 178.508 176.094 0.031 0.000 1.041 230 V CA 1.845 64.142 62.300 -0.005 0.000 1.040 230 V CB -0.795 30.997 31.823 -0.051 0.000 0.671 230 V HN 0.785 nan 8.190 nan 0.000 0.455 231 N N -0.847 117.839 118.700 -0.024 0.000 2.453 231 N HA -0.171 4.640 4.740 0.117 0.000 0.183 231 N C 1.744 177.319 175.510 0.109 0.000 1.041 231 N CA 1.049 54.096 53.050 -0.006 0.000 0.900 231 N CB -0.013 38.425 38.487 -0.082 0.000 0.961 231 N HN 0.491 nan 8.380 nan 0.000 0.443 232 Y N 1.477 121.843 120.300 0.111 0.000 2.176 232 Y HA 0.009 4.628 4.550 0.116 0.000 0.291 232 Y C 2.590 178.565 175.900 0.125 0.000 1.122 232 Y CA 0.972 59.103 58.100 0.052 0.000 1.128 232 Y CB -0.586 37.747 38.460 -0.213 0.000 1.005 232 Y HN 0.131 nan 8.280 nan 0.000 0.509 233 E N 0.024 120.390 120.200 0.276 0.000 2.077 233 E HA -0.202 4.218 4.350 0.117 0.000 0.193 233 E C 2.031 178.831 176.600 0.334 0.000 0.989 233 E CA 1.180 57.744 56.400 0.274 0.000 0.800 233 E CB 0.170 30.002 29.700 0.220 0.000 0.746 233 E HN 0.186 nan 8.360 nan 0.000 0.452 234 K N 0.830 121.383 120.400 0.254 0.000 1.965 234 K HA -0.141 4.250 4.320 0.117 0.000 0.214 234 K C 2.148 178.914 176.600 0.278 0.000 1.046 234 K CA 1.314 57.739 56.287 0.229 0.000 0.944 234 K CB -0.448 32.119 32.500 0.113 0.000 0.726 234 K HN 0.088 nan 8.250 nan 0.000 0.441 235 K N 0.180 120.717 120.400 0.229 0.000 2.063 235 K HA -0.062 4.329 4.320 0.117 0.000 0.208 235 K C 2.270 179.055 176.600 0.308 0.000 1.048 235 K CA 1.190 57.590 56.287 0.187 0.000 0.928 235 K CB -0.094 32.394 32.500 -0.019 0.000 0.713 235 K HN 0.053 nan 8.250 nan 0.000 0.442 236 M N -0.258 119.588 119.600 0.410 0.000 2.086 236 M HA -0.182 4.368 4.480 0.117 0.000 0.261 236 M C 2.157 178.658 176.300 0.334 0.000 1.067 236 M CA 1.541 57.055 55.300 0.356 0.000 1.116 236 M CB -0.987 31.812 32.600 0.331 0.000 1.348 236 M HN 0.145 nan 8.290 nan 0.000 0.407 237 Y N 0.154 120.655 120.300 0.335 0.000 2.384 237 Y HA -0.319 4.301 4.550 0.117 0.000 0.289 237 Y C 2.411 178.500 175.900 0.314 0.000 1.152 237 Y CA 1.661 59.990 58.100 0.383 0.000 1.258 237 Y CB -0.423 38.280 38.460 0.406 0.000 0.979 237 Y HN 0.275 nan 8.280 nan 0.000 0.549 238 Y N -0.259 120.129 120.300 0.147 0.000 2.130 238 Y HA -0.190 4.430 4.550 0.116 0.000 0.287 238 Y C 2.264 178.135 175.900 -0.050 0.000 1.124 238 Y CA 1.686 59.808 58.100 0.037 0.000 1.118 238 Y CB -1.117 37.374 38.460 0.053 0.000 0.994 238 Y HN 0.167 nan 8.280 nan 0.000 0.497 239 L N 1.420 122.585 121.223 -0.096 0.000 2.034 239 L HA -0.331 4.079 4.340 0.117 0.000 0.217 239 L C 1.905 178.622 176.870 -0.255 0.000 1.077 239 L CA 2.488 57.193 54.840 -0.224 0.000 0.769 239 L CB -1.025 41.026 42.059 -0.014 0.000 0.890 239 L HN 0.318 nan 8.230 nan 0.000 0.435 240 N N -0.626 117.961 118.700 -0.189 0.000 2.135 240 N HA -0.165 4.645 4.740 0.117 0.000 0.186 240 N C 1.875 177.141 175.510 -0.406 0.000 1.027 240 N CA 1.408 54.270 53.050 -0.312 0.000 0.849 240 N CB -0.211 38.064 38.487 -0.353 0.000 1.002 240 N HN 0.320 nan 8.380 nan 0.000 0.425 241 K N 0.422 120.597 120.400 -0.375 0.000 2.044 241 K HA 0.128 4.518 4.320 0.117 0.000 0.204 241 K C 1.491 177.971 176.600 -0.200 0.000 1.049 241 K CA 0.837 56.961 56.287 -0.272 0.000 0.945 241 K CB 0.122 32.372 32.500 -0.417 0.000 0.724 241 K HN -0.026 nan 8.250 nan 0.000 0.440 242 I N -0.209 120.212 120.570 -0.248 0.000 3.172 242 I HA -0.005 4.235 4.170 0.117 0.000 0.278 242 I C 2.001 177.883 176.117 -0.392 0.000 1.174 242 I CA 0.515 61.668 61.300 -0.245 0.000 1.445 242 I CB -0.680 37.248 38.000 -0.119 0.000 1.175 242 I HN -0.090 nan 8.210 nan 0.000 0.447 243 V N 1.593 121.146 119.914 -0.601 0.000 2.273 243 V HA -0.115 4.076 4.120 0.117 0.000 0.242 243 V C 2.145 177.804 176.094 -0.726 0.000 1.035 243 V CA 1.387 63.268 62.300 -0.697 0.000 1.013 243 V CB -0.753 30.624 31.823 -0.742 0.000 0.652 243 V HN 0.294 nan 8.190 nan 0.000 0.452 244 R N 1.052 121.240 120.500 -0.520 0.000 2.343 244 R HA 0.064 4.474 4.340 0.117 0.000 0.202 244 R C 1.010 177.250 176.300 -0.100 0.000 1.023 244 R CA 0.281 56.256 56.100 -0.208 0.000 1.084 244 R CB -0.294 29.990 30.300 -0.027 0.000 0.956 244 R HN 0.487 nan 8.270 nan 0.000 0.478 245 N N 0.082 118.683 118.700 -0.166 0.000 2.184 245 N HA 0.041 4.852 4.740 0.117 0.000 0.206 245 N C -0.128 175.343 175.510 -0.065 0.000 1.151 245 N CA 0.235 53.232 53.050 -0.089 0.000 0.878 245 N CB 0.657 39.084 38.487 -0.100 0.000 1.014 245 N HN 0.040 nan 8.380 nan 0.000 0.512 246 K N 0.791 121.132 120.400 -0.099 0.000 2.127 246 K HA 0.412 4.802 4.320 0.117 0.000 0.240 246 K C 0.003 176.594 176.600 -0.016 0.000 1.024 246 K CA -0.477 55.762 56.287 -0.079 0.000 0.918 246 K CB 1.361 33.773 32.500 -0.146 0.000 1.108 246 K HN -0.306 nan 8.250 nan 0.000 0.485 247 V N 1.147 121.042 119.914 -0.032 0.000 2.443 247 V HA 0.156 4.346 4.120 0.117 0.000 0.293 247 V C -0.128 175.926 176.094 -0.067 0.000 1.021 247 V CA -1.129 61.163 62.300 -0.012 0.000 0.848 247 V CB 1.499 33.320 31.823 -0.004 0.000 0.998 247 V HN 0.380 nan 8.190 nan 0.000 0.424 248 V N 5.816 125.663 119.914 -0.111 0.000 2.302 248 V HA -0.003 4.188 4.120 0.117 0.000 0.244 248 V C 1.662 177.681 176.094 -0.125 0.000 1.160 248 V CA 0.473 62.611 62.300 -0.271 0.000 1.127 248 V CB 0.429 31.804 31.823 -0.746 0.000 1.253 248 V HN 0.896 nan 8.190 nan 0.000 0.496 249 V N 1.962 121.817 119.914 -0.099 0.000 2.469 249 V HA -0.183 4.007 4.120 0.117 0.000 0.251 249 V C 1.716 177.783 176.094 -0.046 0.000 1.064 249 V CA 2.081 64.348 62.300 -0.054 0.000 1.066 249 V CB -0.726 31.067 31.823 -0.050 0.000 0.667 249 V HN 0.944 nan 8.190 nan 0.000 0.461 250 N N -0.453 118.204 118.700 -0.072 0.000 2.295 250 N HA 0.033 4.843 4.740 0.117 0.000 0.221 250 N C -0.046 175.471 175.510 0.012 0.000 1.129 250 N CA -0.361 52.666 53.050 -0.039 0.000 0.836 250 N CB 0.256 38.716 38.487 -0.045 0.000 1.040 250 N HN 0.586 nan 8.380 nan 0.000 0.494 251 F N 1.923 121.753 119.950 -0.201 0.000 2.313 251 F HA 0.326 4.924 4.527 0.118 0.000 0.369 251 F C -0.447 175.327 175.800 -0.043 0.000 1.109 251 F CA -1.952 55.946 58.000 -0.169 0.000 1.132 251 F CB 0.661 39.467 39.000 -0.323 0.000 1.291 251 F HN -0.145 nan 8.300 nan 0.000 0.496 252 D N 5.422 125.669 120.400 -0.255 0.000 2.416 252 D HA 0.143 4.853 4.640 0.117 0.000 0.240 252 D C -1.540 174.501 176.300 -0.431 0.000 1.250 252 D CA 0.788 54.626 54.000 -0.270 0.000 0.967 252 D CB -0.240 40.490 40.800 -0.117 0.000 1.059 252 D HN 0.480 nan 8.370 nan 0.000 0.512 253 Y N 2.514 122.378 120.300 -0.727 0.000 2.558 253 Y HA 0.264 4.885 4.550 0.119 0.000 0.333 253 Y C -2.079 173.625 175.900 -0.326 0.000 1.125 253 Y CA -1.966 55.747 58.100 -0.645 0.000 1.039 253 Y CB 1.443 39.130 38.460 -1.288 0.000 1.331 253 Y HN 0.172 nan 8.280 nan 0.000 0.456 254 P HA -0.179 nan 4.420 nan 0.000 0.216 254 P C -0.377 176.760 177.300 -0.271 0.000 1.154 254 P CA 1.608 64.439 63.100 -0.448 0.000 0.865 254 P CB 0.246 31.616 31.700 -0.551 0.000 0.789 255 N N -0.944 117.654 118.700 -0.170 0.000 2.362 255 N HA 0.130 4.941 4.740 0.117 0.000 0.298 255 N C 0.159 175.824 175.510 0.257 0.000 1.048 255 N CA -0.136 52.850 53.050 -0.107 0.000 0.858 255 N CB 1.277 39.406 38.487 -0.596 0.000 1.218 255 N HN 0.005 nan 8.380 nan 0.000 0.488 256 Q N 0.722 120.634 119.800 0.186 0.000 2.217 256 Q HA 0.123 4.534 4.340 0.117 0.000 0.217 256 Q C -0.686 175.462 176.000 0.247 0.000 0.844 256 Q CA -0.157 55.838 55.803 0.320 0.000 0.957 256 Q CB 0.757 29.592 28.738 0.161 0.000 1.127 256 Q HN 0.526 nan 8.270 nan 0.000 0.503 257 E N 0.524 120.867 120.200 0.239 0.000 2.452 257 E HA -0.121 4.300 4.350 0.117 0.000 0.261 257 E C 0.174 176.940 176.600 0.276 0.000 0.987 257 E CA 0.069 56.620 56.400 0.253 0.000 0.926 257 E CB 0.231 30.131 29.700 0.333 0.000 0.934 257 E HN 0.119 nan 8.360 nan 0.000 0.452 258 Y N 3.802 124.138 120.300 0.061 0.000 2.029 258 Y HA -0.416 4.204 4.550 0.117 0.000 0.269 258 Y C 1.190 177.107 175.900 0.028 0.000 1.201 258 Y CA 2.729 60.840 58.100 0.019 0.000 1.115 258 Y CB -0.321 38.097 38.460 -0.070 0.000 0.945 258 Y HN 0.667 nan 8.280 nan 0.000 0.497 259 D N -1.098 119.164 120.400 -0.230 0.000 2.116 259 D HA -0.265 4.445 4.640 0.117 0.000 0.193 259 D C 1.957 178.009 176.300 -0.414 0.000 0.998 259 D CA 2.227 55.882 54.000 -0.574 0.000 0.836 259 D CB -0.813 39.309 40.800 -1.130 0.000 0.951 259 D HN 0.506 nan 8.370 nan 0.000 0.449 260 Y N -0.657 119.619 120.300 -0.040 0.000 2.256 260 Y HA -0.174 4.448 4.550 0.120 0.000 0.288 260 Y C 2.094 178.059 175.900 0.109 0.000 1.155 260 Y CA 0.841 59.095 58.100 0.256 0.000 1.203 260 Y CB -0.440 38.306 38.460 0.477 0.000 0.980 260 Y HN 0.021 nan 8.280 nan 0.000 0.530 261 F N -0.582 119.206 119.950 -0.270 0.000 2.259 261 F HA -0.118 4.482 4.527 0.122 0.000 0.298 261 F C 2.497 177.978 175.800 -0.533 0.000 1.088 261 F CA 1.614 59.048 58.000 -0.945 0.000 1.358 261 F CB -0.674 37.696 39.000 -1.050 0.000 1.040 261 F HN 0.203 nan 8.300 nan 0.000 0.505 262 H N -0.537 118.087 119.070 -0.744 0.000 2.403 262 H HA -0.108 4.518 4.556 0.116 0.000 0.298 262 H C 2.327 177.414 175.328 -0.402 0.000 1.059 262 H CA 1.205 56.796 56.048 -0.763 0.000 1.363 262 H CB -0.029 29.200 29.762 -0.888 0.000 1.410 262 H HN 0.395 nan 8.280 nan 0.000 0.528 263 M N 0.109 119.559 119.600 -0.250 0.000 2.394 263 M HA -0.163 4.387 4.480 0.117 0.000 0.264 263 M C 1.768 178.038 176.300 -0.051 0.000 1.073 263 M CA 1.227 56.434 55.300 -0.156 0.000 1.111 263 M CB -0.242 32.366 32.600 0.012 0.000 1.401 263 M HN 0.325 nan 8.290 nan 0.000 0.448 264 Y N 0.910 121.137 120.300 -0.121 0.000 2.089 264 Y HA -0.225 4.397 4.550 0.119 0.000 0.282 264 Y C 1.535 177.384 175.900 -0.085 0.000 1.139 264 Y CA 2.093 60.131 58.100 -0.102 0.000 1.123 264 Y CB -0.769 37.668 38.460 -0.037 0.000 0.980 264 Y HN 0.219 nan 8.280 nan 0.000 0.493 265 F N 0.076 119.987 119.950 -0.064 0.000 2.373 265 F HA -0.265 4.330 4.527 0.114 0.000 0.300 265 F C 2.163 177.904 175.800 -0.099 0.000 1.080 265 F CA 1.435 59.378 58.000 -0.095 0.000 1.417 265 F CB -0.454 38.415 39.000 -0.217 0.000 1.070 265 F HN 0.192 nan 8.300 nan 0.000 0.546 266 M N -1.239 118.355 119.600 -0.010 0.000 2.191 266 M HA -0.102 4.448 4.480 0.117 0.000 0.262 266 M C 2.189 178.531 176.300 0.069 0.000 1.083 266 M CA 1.346 56.652 55.300 0.011 0.000 1.154 266 M CB -0.673 31.822 32.600 -0.174 0.000 1.344 266 M HN 0.041 nan 8.290 nan 0.000 0.431 267 L N 0.554 121.728 121.223 -0.082 0.000 2.131 267 L HA -0.171 4.239 4.340 0.117 0.000 0.210 267 L C 2.699 179.442 176.870 -0.212 0.000 1.092 267 L CA 1.087 55.848 54.840 -0.132 0.000 0.759 267 L CB -0.905 41.051 42.059 -0.171 0.000 0.903 267 L HN 0.387 nan 8.230 nan 0.000 0.435 268 R N 0.421 120.725 120.500 -0.327 0.000 2.170 268 R HA -0.171 4.240 4.340 0.117 0.000 0.242 268 R C 1.734 177.887 176.300 -0.244 0.000 1.145 268 R CA 1.817 57.702 56.100 -0.358 0.000 0.984 268 R CB -1.192 28.832 30.300 -0.460 0.000 0.869 268 R HN 0.420 nan 8.270 nan 0.000 0.455 269 T N -1.687 112.767 114.554 -0.166 0.000 3.188 269 T HA 0.282 4.702 4.350 0.117 0.000 0.250 269 T C 0.325 174.844 174.700 -0.303 0.000 1.077 269 T CA -0.517 61.466 62.100 -0.195 0.000 0.967 269 T CB 0.201 69.037 68.868 -0.054 0.000 1.006 269 T HN 0.005 nan 8.240 nan 0.000 0.552 270 V N 1.825 121.590 119.914 -0.249 0.000 2.532 270 V HA 0.451 4.641 4.120 0.117 0.000 0.295 270 V C -0.670 175.299 176.094 -0.207 0.000 1.041 270 V CA -1.262 60.919 62.300 -0.198 0.000 0.926 270 V CB 0.857 32.614 31.823 -0.109 0.000 0.992 270 V HN 0.362 nan 8.190 nan 0.000 0.457 271 Y N 2.219 122.584 120.300 0.108 0.000 2.310 271 Y HA 0.554 5.168 4.550 0.106 0.000 0.326 271 Y C 0.347 176.348 175.900 0.168 0.000 1.151 271 Y CA -0.332 57.831 58.100 0.106 0.000 1.195 271 Y CB 1.447 39.951 38.460 0.074 0.000 1.210 271 Y HN 0.638 nan 8.280 nan 0.000 0.483 272 C N 3.954 123.443 119.300 0.315 0.000 2.608 272 C HA 0.333 4.863 4.460 0.117 0.000 0.325 272 C C 0.945 176.044 174.990 0.182 0.000 1.147 272 C CA -0.860 58.318 59.018 0.267 0.000 1.359 272 C CB 0.566 28.512 27.740 0.343 0.000 1.912 272 C HN 0.938 nan 8.230 nan 0.000 0.466 273 N N 2.080 120.832 118.700 0.088 0.000 2.396 273 N HA -0.030 4.780 4.740 0.117 0.000 0.180 273 N C 0.696 176.187 175.510 -0.031 0.000 1.028 273 N CA 0.664 53.727 53.050 0.021 0.000 0.893 273 N CB 0.028 38.508 38.487 -0.010 0.000 0.967 273 N HN 0.691 nan 8.380 nan 0.000 0.440 274 K N 0.291 120.656 120.400 -0.059 0.000 2.188 274 K HA 0.051 4.441 4.320 0.117 0.000 0.246 274 K C -0.377 175.987 176.600 -0.393 0.000 1.026 274 K CA 0.393 56.508 56.287 -0.286 0.000 0.871 274 K CB 0.410 32.640 32.500 -0.450 0.000 1.042 274 K HN -0.021 nan 8.250 nan 0.000 0.509 275 T N 0.976 115.126 114.554 -0.673 0.000 2.887 275 T HA 0.586 5.006 4.350 0.117 0.000 0.288 275 T C -0.917 173.255 174.700 -0.881 0.000 1.021 275 T CA -0.692 61.107 62.100 -0.501 0.000 1.000 275 T CB 0.650 69.365 68.868 -0.256 0.000 1.034 275 T HN 0.326 nan 8.240 nan 0.000 0.467 276 F N 0.505 120.419 119.950 -0.060 0.000 2.588 276 F HA 0.467 5.064 4.527 0.117 0.000 0.310 276 F C -1.756 174.037 175.800 -0.012 0.000 1.082 276 F CA -2.226 55.748 58.000 -0.044 0.000 0.929 276 F CB 1.249 40.224 39.000 -0.041 0.000 1.254 276 F HN 0.372 nan 8.300 nan 0.000 0.455 277 P HA -0.037 nan 4.420 nan 0.000 0.215 277 P C 0.092 177.458 177.300 0.110 0.000 1.157 277 P CA 1.480 64.644 63.100 0.106 0.000 0.868 277 P CB 0.093 31.848 31.700 0.092 0.000 0.788 278 T N -6.854 107.780 114.554 0.133 0.000 2.742 278 T HA 0.344 4.764 4.350 0.117 0.000 0.282 278 T C 0.960 175.721 174.700 0.101 0.000 1.025 278 T CA -0.455 61.709 62.100 0.106 0.000 1.020 278 T CB 1.005 69.933 68.868 0.099 0.000 1.317 278 T HN -0.321 nan 8.240 nan 0.000 0.538 279 T N 0.109 114.706 114.554 0.073 0.000 2.809 279 T HA 0.032 4.452 4.350 0.117 0.000 0.260 279 T C 1.862 176.569 174.700 0.011 0.000 1.039 279 T CA 1.140 63.245 62.100 0.007 0.000 1.141 279 T CB -0.398 68.464 68.868 -0.011 0.000 0.869 279 T HN 0.691 nan 8.240 nan 0.000 0.437 280 K N 1.255 121.745 120.400 0.151 0.000 2.173 280 K HA -0.175 4.216 4.320 0.117 0.000 0.207 280 K C 2.333 179.032 176.600 0.165 0.000 1.046 280 K CA 1.437 57.881 56.287 0.262 0.000 0.929 280 K CB -0.305 32.352 32.500 0.263 0.000 0.720 280 K HN 0.299 nan 8.250 nan 0.000 0.453 281 A N 1.302 124.181 122.820 0.098 0.000 1.902 281 A HA -0.194 4.197 4.320 0.117 0.000 0.217 281 A C 2.058 179.542 177.584 -0.167 0.000 1.181 281 A CA 1.774 53.861 52.037 0.084 0.000 0.623 281 A CB -0.399 18.716 19.000 0.191 0.000 0.818 281 A HN 0.402 nan 8.150 nan 0.000 0.443 282 K N -0.496 119.660 120.400 -0.406 0.000 2.021 282 K HA -0.010 4.380 4.320 0.117 0.000 0.205 282 K C 1.889 178.265 176.600 -0.374 0.000 1.047 282 K CA 1.221 56.972 56.287 -0.893 0.000 0.943 282 K CB -0.298 31.808 32.500 -0.657 0.000 0.725 282 K HN 0.152 nan 8.250 nan 0.000 0.439 283 V N 2.372 122.135 119.914 -0.252 0.000 2.231 283 V HA -0.320 3.870 4.120 0.117 0.000 0.250 283 V C 2.419 178.513 176.094 -0.001 0.000 1.058 283 V CA 1.987 64.163 62.300 -0.208 0.000 1.022 283 V CB -0.412 31.144 31.823 -0.446 0.000 0.640 283 V HN 0.428 nan 8.190 nan 0.000 0.445 284 L N -1.458 119.863 121.223 0.164 0.000 2.129 284 L HA -0.244 4.166 4.340 0.117 0.000 0.212 284 L C 2.243 179.155 176.870 0.071 0.000 1.087 284 L CA 1.994 56.965 54.840 0.218 0.000 0.757 284 L CB -0.337 41.839 42.059 0.194 0.000 0.896 284 L HN 0.466 nan 8.230 nan 0.000 0.434 285 F N 0.079 119.957 119.950 -0.120 0.000 2.053 285 F HA -0.200 4.396 4.527 0.115 0.000 0.292 285 F C 2.148 177.922 175.800 -0.044 0.000 1.125 285 F CA 1.421 59.365 58.000 -0.095 0.000 1.193 285 F CB -0.325 38.514 39.000 -0.268 0.000 0.996 285 F HN -0.141 nan 8.300 nan 0.000 0.470 286 L N 0.395 121.649 121.223 0.051 0.000 1.957 286 L HA -0.372 4.038 4.340 0.117 0.000 0.228 286 L C 2.676 179.493 176.870 -0.089 0.000 1.086 286 L CA 2.195 57.039 54.840 0.006 0.000 0.796 286 L CB -1.430 40.633 42.059 0.007 0.000 0.900 286 L HN 0.342 nan 8.230 nan 0.000 0.439 287 Q N 0.144 119.905 119.800 -0.065 0.000 2.084 287 Q HA -0.402 4.008 4.340 0.117 0.000 0.215 287 Q C 2.199 178.107 176.000 -0.153 0.000 1.020 287 Q CA 2.826 58.566 55.803 -0.104 0.000 0.887 287 Q CB -0.413 28.253 28.738 -0.121 0.000 0.975 287 Q HN 0.506 nan 8.270 nan 0.000 0.413 288 Q N -0.490 119.198 119.800 -0.186 0.000 2.217 288 Q HA -0.237 4.174 4.340 0.117 0.000 0.209 288 Q C 2.048 177.966 176.000 -0.138 0.000 0.988 288 Q CA 1.968 57.664 55.803 -0.177 0.000 0.878 288 Q CB -0.270 28.349 28.738 -0.199 0.000 0.909 288 Q HN 0.453 nan 8.270 nan 0.000 0.424 289 S N -0.542 115.038 115.700 -0.201 0.000 2.348 289 S HA -0.042 4.498 4.470 0.117 0.000 0.219 289 S C 1.876 176.553 174.600 0.130 0.000 1.033 289 S CA 0.775 58.938 58.200 -0.062 0.000 0.974 289 S CB -0.245 62.908 63.200 -0.079 0.000 0.868 289 S HN 0.483 nan 8.310 nan 0.000 0.459 290 I N 0.632 121.221 120.570 0.031 0.000 2.099 290 I HA -0.175 4.065 4.170 0.117 0.000 0.239 290 I C 1.971 178.139 176.117 0.085 0.000 1.066 290 I CA 1.507 62.718 61.300 -0.149 0.000 1.324 290 I CB -0.513 37.372 38.000 -0.192 0.000 1.037 290 I HN 0.283 nan 8.210 nan 0.000 0.401 291 F N 0.831 120.719 119.950 -0.103 0.000 2.307 291 F HA -0.179 4.417 4.527 0.115 0.000 0.301 291 F C 2.589 178.368 175.800 -0.035 0.000 1.076 291 F CA 1.247 59.204 58.000 -0.072 0.000 1.383 291 F CB -0.675 38.296 39.000 -0.049 0.000 1.055 291 F HN -0.005 nan 8.300 nan 0.000 0.526 292 R N -0.669 119.938 120.500 0.178 0.000 2.055 292 R HA -0.127 4.284 4.340 0.117 0.000 0.226 292 R C 2.368 178.727 176.300 0.097 0.000 1.135 292 R CA 1.225 57.389 56.100 0.108 0.000 0.959 292 R CB -0.728 29.627 30.300 0.090 0.000 0.854 292 R HN 0.254 nan 8.270 nan 0.000 0.431 293 F N 1.172 121.137 119.950 0.026 0.000 2.126 293 F HA -0.174 4.427 4.527 0.124 0.000 0.299 293 F C 1.612 177.356 175.800 -0.094 0.000 1.096 293 F CA 1.479 59.498 58.000 0.031 0.000 1.255 293 F CB 0.001 39.131 39.000 0.217 0.000 0.997 293 F HN 0.021 nan 8.300 nan 0.000 0.479 294 L N 0.042 121.355 121.223 0.151 0.000 2.291 294 L HA -0.109 4.302 4.340 0.117 0.000 0.214 294 L C 0.379 176.972 176.870 -0.463 0.000 1.120 294 L CA 0.716 55.478 54.840 -0.129 0.000 0.799 294 L CB -0.485 41.496 42.059 -0.129 0.000 0.925 294 L HN 0.266 nan 8.230 nan 0.000 0.446 295 N N 0.016 118.558 118.700 -0.264 0.000 2.920 295 N HA -0.120 4.691 4.740 0.117 0.000 0.247 295 N C -0.516 174.937 175.510 -0.095 0.000 1.123 295 N CA 0.517 53.434 53.050 -0.222 0.000 0.711 295 N CB -1.542 36.732 38.487 -0.355 0.000 1.065 295 N HN 0.223 nan 8.380 nan 0.000 0.554 296 I N 1.294 121.829 120.570 -0.058 0.000 2.325 296 I HA 0.266 4.506 4.170 0.117 0.000 0.291 296 I C -1.458 174.735 176.117 0.126 0.000 1.019 296 I CA -1.520 59.777 61.300 -0.006 0.000 1.302 296 I CB 0.740 38.552 38.000 -0.313 0.000 1.401 296 I HN -0.177 nan 8.210 nan 0.000 0.485 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.173 63.100 0.122 0.000 0.800 297 P CB 0.000 31.755 31.700 0.091 0.000 0.726