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_B 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 D N 1.319 121.707 120.400 -0.020 0.000 4.260 2 D HA 0.185 4.827 4.640 0.005 0.000 0.183 2 D C -0.810 175.468 176.300 -0.036 0.000 1.037 2 D CA 0.526 54.511 54.000 -0.026 0.000 0.736 2 D CB -0.036 40.752 40.800 -0.021 0.000 1.647 2 D HN 0.303 nan 8.370 nan 0.000 0.561 3 V N -1.959 117.932 119.914 -0.038 0.000 3.211 3 V HA 0.947 5.070 4.120 0.005 0.000 0.319 3 V C 0.001 176.057 176.094 -0.064 0.000 1.096 3 V CA -0.499 61.772 62.300 -0.048 0.000 1.029 3 V CB 2.097 33.896 31.823 -0.040 0.000 1.137 3 V HN -0.072 nan 8.190 nan 0.000 0.453 4 V N 0.166 120.029 119.914 -0.085 0.000 3.216 4 V HA 0.685 4.808 4.120 0.005 0.000 0.302 4 V C -0.540 175.480 176.094 -0.123 0.000 1.286 4 V CA 0.265 62.503 62.300 -0.102 0.000 1.048 4 V CB 2.498 34.242 31.823 -0.131 0.000 1.081 4 V HN 1.245 nan 8.190 nan 0.000 0.442 5 S N 4.035 119.668 115.700 -0.112 0.000 2.060 5 S HA 0.543 5.016 4.470 0.005 0.000 0.156 5 S C -0.396 174.134 174.600 -0.116 0.000 1.690 5 S CA -0.469 57.663 58.200 -0.113 0.000 1.238 5 S CB -0.501 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 1.517 122.633 121.223 -0.179 0.000 2.474 6 L HA 0.318 4.661 4.340 0.005 0.000 0.259 6 L C 1.566 178.411 176.870 -0.042 0.000 1.232 6 L CA -0.175 54.587 54.840 -0.130 0.000 0.821 6 L CB 0.340 42.321 42.059 -0.130 0.000 1.108 6 L HN 0.443 nan 8.230 nan 0.000 0.495 7 D N -0.441 119.964 120.400 0.009 0.000 2.422 7 D HA 0.075 4.718 4.640 0.005 0.000 0.218 7 D C -0.250 176.104 176.300 0.090 0.000 1.047 7 D CA 0.492 54.533 54.000 0.068 0.000 0.885 7 D CB 0.814 41.639 40.800 0.042 0.000 1.035 7 D HN 0.597 nan 8.370 nan 0.000 0.502 8 K N 0.005 120.360 120.400 -0.076 0.000 2.639 8 K HA 0.359 4.682 4.320 0.005 0.000 0.279 8 K C -3.096 173.119 176.600 -0.641 0.000 0.976 8 K CA -1.215 54.715 56.287 -0.593 0.000 0.861 8 K CB 1.764 34.063 32.500 -0.335 0.000 1.436 8 K HN -0.280 nan 8.250 nan 0.000 0.400 9 P HA 0.192 nan 4.420 nan 0.000 0.274 9 P C -0.785 176.217 177.300 -0.496 0.000 1.256 9 P CA -0.431 62.218 63.100 -0.753 0.000 0.795 9 P CB 0.281 31.314 31.700 -1.112 0.000 1.038 10 F N 0.797 120.556 119.950 -0.320 0.000 2.466 10 F HA 0.120 4.651 4.527 0.006 0.000 0.363 10 F C 1.809 177.353 175.800 -0.426 0.000 1.109 10 F CA -0.019 57.820 58.000 -0.269 0.000 1.161 10 F CB 0.041 38.938 39.000 -0.173 0.000 1.117 10 F HN 0.091 nan 8.300 nan 0.000 0.539 11 M N 2.566 122.062 119.600 -0.173 0.000 2.429 11 M HA 0.048 4.531 4.480 0.005 0.000 0.265 11 M C -0.337 175.609 176.300 -0.590 0.000 1.120 11 M CA 1.000 56.032 55.300 -0.447 0.000 1.173 11 M CB -0.270 31.996 32.600 -0.558 0.000 1.343 11 M HN 0.296 nan 8.290 nan 0.000 0.464 12 Y N -1.678 118.693 120.300 0.117 0.000 2.485 12 Y HA 0.227 4.781 4.550 0.006 0.000 0.345 12 Y C 0.855 176.821 175.900 0.111 0.000 0.998 12 Y CA -1.506 56.680 58.100 0.142 0.000 1.059 12 Y CB 0.583 39.131 38.460 0.146 0.000 1.234 12 Y HN 0.001 nan 8.280 nan 0.000 0.461 13 F N 1.434 121.512 119.950 0.214 0.000 2.147 13 F HA -0.265 4.265 4.527 0.004 0.000 0.301 13 F C 2.165 177.985 175.800 0.034 0.000 1.084 13 F CA 2.351 60.416 58.000 0.109 0.000 1.268 13 F CB 0.061 39.184 39.000 0.205 0.000 1.009 13 F HN 0.764 nan 8.300 nan 0.000 0.486 14 E N 0.486 120.735 120.200 0.080 0.000 2.118 14 E HA -0.258 4.095 4.350 0.005 0.000 0.195 14 E C 1.646 178.141 176.600 -0.174 0.000 0.992 14 E CA 1.607 57.978 56.400 -0.049 0.000 0.804 14 E CB -0.340 29.409 29.700 0.082 0.000 0.741 14 E HN 0.637 nan 8.360 nan 0.000 0.458 15 E N 0.268 120.402 120.200 -0.111 0.000 2.516 15 E HA -0.011 4.342 4.350 0.005 0.000 0.199 15 E C 0.150 176.479 176.600 -0.452 0.000 1.069 15 E CA -0.044 56.288 56.400 -0.113 0.000 0.876 15 E CB -0.025 29.739 29.700 0.105 0.000 0.843 15 E HN 0.370 nan 8.360 nan 0.000 0.530 16 I N 2.462 122.580 120.570 -0.753 0.000 2.363 16 I HA -0.046 4.127 4.170 0.005 0.000 0.292 16 I C 0.897 176.717 176.117 -0.494 0.000 1.075 16 I CA -0.312 60.367 61.300 -1.035 0.000 1.333 16 I CB 0.788 38.261 38.000 -0.877 0.000 1.415 16 I HN 0.023 nan 8.210 nan 0.000 0.502 17 D N 4.006 124.255 120.400 -0.252 0.000 2.234 17 D HA -0.075 4.568 4.640 0.005 0.000 0.205 17 D C 0.796 176.995 176.300 -0.168 0.000 0.962 17 D CA 0.875 54.826 54.000 -0.081 0.000 0.855 17 D CB 0.182 41.041 40.800 0.099 0.000 0.951 17 D HN 0.378 nan 8.370 nan 0.000 0.500 18 N N -0.281 118.234 118.700 -0.310 0.000 3.178 18 N HA 0.420 5.163 4.740 0.005 0.000 0.352 18 N C -1.017 174.109 175.510 -0.640 0.000 1.423 18 N CA -0.335 52.317 53.050 -0.664 0.000 0.698 18 N CB 1.609 39.306 38.487 -1.317 0.000 1.400 18 N HN 0.350 nan 8.380 nan 0.000 0.586 19 E N -0.417 119.347 120.200 -0.726 0.000 2.412 19 E HA 0.382 4.735 4.350 0.005 0.000 0.283 19 E C -1.849 174.698 176.600 -0.088 0.000 1.160 19 E CA -0.612 55.645 56.400 -0.239 0.000 0.918 19 E CB 0.539 30.170 29.700 -0.115 0.000 1.194 19 E HN 0.297 nan 8.360 nan 0.000 0.428 20 L N 0.935 122.251 121.223 0.154 0.000 2.465 20 L HA 0.445 4.788 4.340 0.005 0.000 0.257 20 L C -1.339 175.632 176.870 0.169 0.000 0.988 20 L CA -1.317 53.647 54.840 0.207 0.000 0.827 20 L CB 2.276 44.573 42.059 0.397 0.000 1.397 20 L HN 0.589 nan 8.230 nan 0.000 0.410 21 D N 1.152 121.562 120.400 0.018 0.000 2.382 21 D HA 0.054 4.697 4.640 0.005 0.000 0.259 21 D C -0.419 175.643 176.300 -0.396 0.000 1.224 21 D CA 0.223 54.166 54.000 -0.095 0.000 0.894 21 D CB 0.232 40.980 40.800 -0.086 0.000 1.127 21 D HN 0.176 nan 8.370 nan 0.000 0.487 22 Y N 2.613 122.649 120.300 -0.441 0.000 2.849 22 Y HA -0.117 4.436 4.550 0.005 0.000 0.362 22 Y C 0.272 175.800 175.900 -0.620 0.000 1.320 22 Y CA 0.434 58.107 58.100 -0.712 0.000 1.678 22 Y CB -0.034 38.277 38.460 -0.249 0.000 1.220 22 Y HN 0.326 nan 8.280 nan 0.000 0.518 23 E N 8.820 128.172 120.200 -1.413 0.000 2.014 23 E HA 0.117 4.470 4.350 0.005 0.000 0.275 23 E C -1.902 174.164 176.600 -0.890 0.000 0.997 23 E CA -1.807 54.117 56.400 -0.793 0.000 0.804 23 E CB 0.990 30.405 29.700 -0.475 0.000 1.090 23 E HN 0.571 nan 8.360 nan 0.000 0.401 24 P HA -0.221 nan 4.420 nan 0.000 0.220 24 P C 0.429 177.583 177.300 -0.242 0.000 1.142 24 P CA 1.123 64.047 63.100 -0.294 0.000 0.801 24 P CB 0.243 31.892 31.700 -0.084 0.000 0.764 25 E N -1.035 119.013 120.200 -0.253 0.000 2.401 25 E HA -0.058 4.295 4.350 0.005 0.000 0.199 25 E C 0.785 177.284 176.600 -0.168 0.000 1.023 25 E CA 0.632 56.935 56.400 -0.162 0.000 0.859 25 E CB -0.635 28.990 29.700 -0.126 0.000 0.780 25 E HN 0.295 nan 8.360 nan 0.000 0.523 34 L N 3.445 124.704 121.223 0.059 0.000 3.155 34 L HA -0.120 4.223 4.340 0.005 0.000 0.368 34 L C -1.978 174.863 176.870 -0.048 0.000 1.206 34 L CA -0.309 54.535 54.840 0.007 0.000 0.807 34 L CB -0.396 41.627 42.059 -0.061 0.000 1.097 34 L HN 0.447 nan 8.230 nan 0.000 0.623 35 P HA 0.019 nan 4.420 nan 0.000 0.276 35 P C -0.911 176.384 177.300 -0.008 0.000 1.243 35 P CA 0.020 63.048 63.100 -0.120 0.000 0.768 35 P CB 0.422 32.086 31.700 -0.060 0.000 0.856 36 Y N 0.208 120.446 120.300 -0.104 0.000 3.347 36 Y HA -0.174 4.378 4.550 0.005 0.000 0.206 36 Y C 1.562 177.349 175.900 -0.188 0.000 1.614 36 Y CA 0.365 58.391 58.100 -0.123 0.000 1.485 36 Y CB -2.854 35.529 38.460 -0.127 0.000 1.540 36 Y HN 0.445 nan 8.280 nan 0.000 0.530 37 Q N 0.039 119.803 119.800 -0.059 0.000 2.163 37 Q HA 0.043 4.386 4.340 0.005 0.000 0.198 37 Q C 2.165 178.136 176.000 -0.049 0.000 0.954 37 Q CA 0.884 56.632 55.803 -0.092 0.000 0.851 37 Q CB 0.052 28.777 28.738 -0.021 0.000 0.928 37 Q HN 0.698 nan 8.270 nan 0.000 0.459 38 G N 0.114 108.901 108.800 -0.021 0.000 3.295 38 G HA2 -0.092 3.870 3.960 0.005 0.000 0.231 38 G HA3 -0.092 3.870 3.960 0.005 0.000 0.231 38 G C 0.801 175.681 174.900 -0.035 0.000 1.277 38 G CA 0.089 45.179 45.100 -0.017 0.000 1.013 38 G HN 0.115 nan 8.290 nan 0.000 0.509 39 Q N -1.136 118.632 119.800 -0.053 0.000 2.330 39 Q HA 0.153 4.496 4.340 0.005 0.000 0.254 39 Q C 1.994 177.909 176.000 -0.143 0.000 0.777 39 Q CA -0.225 55.533 55.803 -0.074 0.000 0.972 39 Q CB -0.137 28.631 28.738 0.050 0.000 1.236 39 Q HN 0.427 nan 8.270 nan 0.000 0.508 40 L N 1.913 123.043 121.223 -0.155 0.000 2.068 40 L HA 0.054 4.397 4.340 0.005 0.000 0.204 40 L C 2.268 179.070 176.870 -0.113 0.000 1.076 40 L CA 1.954 56.669 54.840 -0.209 0.000 0.753 40 L CB -0.439 41.387 42.059 -0.388 0.000 0.910 40 L HN 0.037 nan 8.230 nan 0.000 0.439 41 K N -0.497 119.865 120.400 -0.062 0.000 2.074 41 K HA -0.200 4.123 4.320 0.005 0.000 0.209 41 K C 2.065 178.632 176.600 -0.056 0.000 1.048 41 K CA 2.047 58.319 56.287 -0.024 0.000 0.926 41 K CB -0.240 32.259 32.500 -0.002 0.000 0.713 41 K HN 0.419 nan 8.250 nan 0.000 0.444 42 L N 0.578 121.722 121.223 -0.131 0.000 2.044 42 L HA -0.162 4.181 4.340 0.005 0.000 0.205 42 L C 2.546 179.338 176.870 -0.130 0.000 1.075 42 L CA 0.412 55.138 54.840 -0.190 0.000 0.747 42 L CB -0.463 41.298 42.059 -0.497 0.000 0.903 42 L HN 0.255 nan 8.230 nan 0.000 0.435 43 L N -0.038 121.081 121.223 -0.173 0.000 2.083 43 L HA -0.181 4.162 4.340 0.005 0.000 0.209 43 L C 2.173 179.069 176.870 0.043 0.000 1.083 43 L CA 1.719 56.577 54.840 0.030 0.000 0.752 43 L CB -0.472 41.541 42.059 -0.078 0.000 0.899 43 L HN 0.128 nan 8.230 nan 0.000 0.433 44 L N -0.890 120.328 121.223 -0.009 0.000 2.291 44 L HA -0.001 4.342 4.340 0.005 0.000 0.214 44 L C 2.317 179.234 176.870 0.078 0.000 1.120 44 L CA 0.876 55.721 54.840 0.008 0.000 0.799 44 L CB -0.828 41.210 42.059 -0.035 0.000 0.925 44 L HN 0.461 nan 8.230 nan 0.000 0.446 45 G N -0.909 107.952 108.800 0.102 0.000 2.453 45 G HA2 -0.133 3.830 3.960 0.005 0.000 0.215 45 G HA3 -0.133 3.830 3.960 0.005 0.000 0.215 45 G C 1.394 176.503 174.900 0.348 0.000 1.147 45 G CA 0.035 45.243 45.100 0.180 0.000 0.802 45 G HN 0.323 nan 8.290 nan 0.000 0.535 46 E N -0.297 120.116 120.200 0.356 0.000 2.299 46 E HA 0.192 4.545 4.350 0.005 0.000 0.193 46 E C 2.329 179.224 176.600 0.492 0.000 0.998 46 E CA -0.134 56.556 56.400 0.483 0.000 0.851 46 E CB 0.045 30.066 29.700 0.534 0.000 0.795 46 E HN 0.291 nan 8.360 nan 0.000 0.492 47 L N 0.006 121.464 121.223 0.392 0.000 2.044 47 L HA -0.110 4.233 4.340 0.005 0.000 0.205 47 L C 2.221 179.300 176.870 0.350 0.000 1.075 47 L CA 0.764 55.808 54.840 0.340 0.000 0.747 47 L CB -0.204 41.938 42.059 0.138 0.000 0.903 47 L HN 0.187 nan 8.230 nan 0.000 0.435 48 F N 0.331 120.393 119.950 0.187 0.000 2.046 48 F HA -0.356 4.174 4.527 0.004 0.000 0.297 48 F C 2.359 178.319 175.800 0.266 0.000 1.123 48 F CA 1.842 59.948 58.000 0.177 0.000 1.199 48 F CB -0.586 38.505 39.000 0.151 0.000 0.972 48 F HN 0.045 nan 8.300 nan 0.000 0.474 49 F N 0.718 120.826 119.950 0.264 0.000 2.026 49 F HA -0.214 4.316 4.527 0.005 0.000 0.296 49 F C 1.910 177.769 175.800 0.099 0.000 1.133 49 F CA 1.627 59.713 58.000 0.144 0.000 1.188 49 F CB -1.061 38.061 39.000 0.203 0.000 0.968 49 F HN -0.061 nan 8.300 nan 0.000 0.476 50 L N 0.008 121.162 121.223 -0.115 0.000 2.265 50 L HA -0.121 4.222 4.340 0.005 0.000 0.215 50 L C 2.506 179.415 176.870 0.065 0.000 1.117 50 L CA 1.454 56.149 54.840 -0.242 0.000 0.782 50 L CB -1.858 40.166 42.059 -0.059 0.000 0.914 50 L HN 0.193 nan 8.230 nan 0.000 0.441 51 S N -0.922 114.920 115.700 0.237 0.000 2.395 51 S HA -0.129 4.344 4.470 0.005 0.000 0.225 51 S C 1.942 176.574 174.600 0.054 0.000 1.027 51 S CA 0.746 59.099 58.200 0.255 0.000 0.965 51 S CB 0.141 63.431 63.200 0.151 0.000 0.812 51 S HN 0.386 nan 8.310 nan 0.000 0.482 52 K N 1.481 121.819 120.400 -0.104 0.000 2.026 52 K HA -0.068 4.255 4.320 0.005 0.000 0.208 52 K C 1.911 178.502 176.600 -0.016 0.000 1.048 52 K CA 1.087 57.301 56.287 -0.121 0.000 0.929 52 K CB -0.302 32.087 32.500 -0.185 0.000 0.713 52 K HN 0.245 nan 8.250 nan 0.000 0.439 53 L N 1.049 122.200 121.223 -0.119 0.000 1.933 53 L HA -0.294 4.049 4.340 0.005 0.000 0.220 53 L C 2.951 179.795 176.870 -0.043 0.000 1.078 53 L CA 2.087 56.852 54.840 -0.125 0.000 0.773 53 L CB -1.085 40.764 42.059 -0.351 0.000 0.890 53 L HN 0.481 nan 8.230 nan 0.000 0.434 54 Q N 0.515 120.290 119.800 -0.043 0.000 2.250 54 Q HA -0.335 4.008 4.340 0.005 0.000 0.215 54 Q C 2.262 178.279 176.000 0.030 0.000 1.002 54 Q CA 2.441 58.256 55.803 0.021 0.000 0.910 54 Q CB -0.310 28.531 28.738 0.173 0.000 0.939 54 Q HN 0.350 nan 8.270 nan 0.000 0.416 55 R N -1.068 119.470 120.500 0.064 0.000 2.189 55 R HA -0.110 4.233 4.340 0.005 0.000 0.223 55 R C 0.638 176.794 176.300 -0.241 0.000 1.092 55 R CA 1.163 57.252 56.100 -0.018 0.000 0.989 55 R CB 0.113 30.389 30.300 -0.040 0.000 0.876 55 R HN 0.475 nan 8.270 nan 0.000 0.457 56 H N -1.045 118.034 119.070 0.015 0.000 2.469 56 H HA 0.170 4.730 4.556 0.006 0.000 0.286 56 H C 0.555 175.868 175.328 -0.025 0.000 1.106 56 H CA 0.437 56.482 56.048 -0.005 0.000 1.055 56 H CB 0.855 30.610 29.762 -0.012 0.000 1.618 56 H HN 0.449 nan 8.280 nan 0.000 0.559 57 G N 2.349 111.167 108.800 0.029 0.000 2.361 57 G HA2 -0.333 3.630 3.960 0.005 0.000 0.294 57 G HA3 -0.333 3.630 3.960 0.005 0.000 0.294 57 G C 1.253 176.140 174.900 -0.022 0.000 1.004 57 G CA 1.058 46.152 45.100 -0.011 0.000 0.870 57 G HN 0.581 nan 8.290 nan 0.000 0.510 58 I N -2.769 117.786 120.570 -0.025 0.000 3.265 58 I HA 0.398 4.571 4.170 0.005 0.000 0.282 58 I C 1.941 177.993 176.117 -0.109 0.000 1.207 58 I CA 0.822 62.091 61.300 -0.052 0.000 1.449 58 I CB -0.096 37.881 38.000 -0.038 0.000 1.121 58 I HN 0.098 nan 8.210 nan 0.000 0.442 59 L N 1.299 122.437 121.223 -0.143 0.000 2.376 59 L HA 0.134 4.477 4.340 0.005 0.000 0.219 59 L C 0.481 177.233 176.870 -0.197 0.000 1.133 59 L CA 0.844 55.550 54.840 -0.224 0.000 0.816 59 L CB -1.069 40.823 42.059 -0.278 0.000 0.933 59 L HN 0.296 nan 8.230 nan 0.000 0.449 60 D N 0.753 121.074 120.400 -0.132 0.000 2.502 60 D HA 0.164 4.807 4.640 0.005 0.000 0.249 60 D C 1.298 177.526 176.300 -0.120 0.000 1.188 60 D CA 0.984 54.916 54.000 -0.112 0.000 0.890 60 D CB 0.147 40.897 40.800 -0.082 0.000 1.140 60 D HN 0.427 nan 8.370 nan 0.000 0.505 61 G N 2.952 111.676 108.800 -0.126 0.000 2.416 61 G HA2 -0.064 3.899 3.960 0.005 0.000 0.301 61 G HA3 -0.064 3.899 3.960 0.005 0.000 0.301 61 G C 0.368 175.190 174.900 -0.131 0.000 0.985 61 G CA 0.676 45.703 45.100 -0.120 0.000 0.934 61 G HN 0.788 nan 8.290 nan 0.000 0.513 62 A N -1.065 121.652 122.820 -0.172 0.000 2.309 62 A HA 0.943 5.266 4.320 0.005 0.000 0.317 62 A C 0.371 177.827 177.584 -0.213 0.000 1.134 62 A CA 0.123 52.059 52.037 -0.168 0.000 0.866 62 A CB 1.252 20.151 19.000 -0.167 0.000 1.329 62 A HN 0.635 nan 8.150 nan 0.000 0.477 63 T N 0.836 115.286 114.554 -0.174 0.000 2.795 63 T HA 0.490 4.843 4.350 0.005 0.000 0.282 63 T C -0.598 173.979 174.700 -0.207 0.000 0.980 63 T CA -0.217 61.773 62.100 -0.184 0.000 1.012 63 T CB 1.068 69.882 68.868 -0.089 0.000 0.936 63 T HN 0.397 nan 8.240 nan 0.000 0.457 64 V N 4.673 124.397 119.914 -0.316 0.000 2.333 64 V HA 0.296 4.419 4.120 0.005 0.000 0.274 64 V C 0.144 176.231 176.094 -0.010 0.000 1.028 64 V CA -0.662 61.484 62.300 -0.256 0.000 0.851 64 V CB 1.022 32.495 31.823 -0.584 0.000 1.000 64 V HN 0.701 nan 8.190 nan 0.000 0.456 65 V N 5.486 125.431 119.914 0.051 0.000 2.481 65 V HA 0.418 4.541 4.120 0.005 0.000 0.286 65 V C -0.742 175.481 176.094 0.215 0.000 1.042 65 V CA -0.679 61.710 62.300 0.148 0.000 0.928 65 V CB 1.451 33.339 31.823 0.109 0.000 0.986 65 V HN 0.704 nan 8.190 nan 0.000 0.462 66 Y N 4.416 124.830 120.300 0.191 0.000 2.338 66 Y HA 0.641 5.194 4.550 0.006 0.000 0.333 66 Y C -0.289 175.728 175.900 0.195 0.000 0.968 66 Y CA -1.165 57.065 58.100 0.216 0.000 1.123 66 Y CB 1.754 40.375 38.460 0.268 0.000 1.165 66 Y HN 0.495 nan 8.280 nan 0.000 0.452 67 I N 4.485 125.327 120.570 0.452 0.000 2.420 67 I HA 0.469 4.642 4.170 0.005 0.000 0.282 67 I C 0.420 176.729 176.117 0.320 0.000 1.019 67 I CA -0.591 60.901 61.300 0.321 0.000 1.130 67 I CB 1.519 39.657 38.000 0.230 0.000 1.262 67 I HN 0.870 nan 8.210 nan 0.000 0.454 68 G N 3.810 112.761 108.800 0.251 0.000 2.288 68 G HA2 -0.228 3.735 3.960 0.005 0.000 0.205 68 G HA3 -0.228 3.735 3.960 0.005 0.000 0.205 68 G C 0.421 175.418 174.900 0.162 0.000 1.071 68 G CA 0.172 45.383 45.100 0.184 0.000 0.788 68 G HN 0.711 nan 8.290 nan 0.000 0.491 69 S N -1.658 114.083 115.700 0.068 0.000 2.577 69 S HA 0.694 5.167 4.470 0.005 0.000 0.219 69 S C 1.125 175.548 174.600 -0.295 0.000 0.962 69 S CA 0.888 58.958 58.200 -0.217 0.000 0.921 69 S CB 0.918 63.831 63.200 -0.479 0.000 0.789 69 S HN 1.867 nan 8.310 nan 0.000 0.497 70 A N 3.083 125.684 122.820 -0.365 0.000 2.304 70 A HA 0.671 4.994 4.320 0.005 0.000 0.301 70 A C -0.780 176.687 177.584 -0.196 0.000 1.132 70 A CA -1.630 50.099 52.037 -0.513 0.000 0.819 70 A CB 0.575 19.192 19.000 -0.638 0.000 1.094 70 A HN 0.301 nan 8.150 nan 0.000 0.492 71 P HA 0.056 nan 4.420 nan 0.000 0.231 71 P C 0.867 178.107 177.300 -0.102 0.000 1.168 71 P CA 0.960 63.968 63.100 -0.153 0.000 0.779 71 P CB 0.007 31.690 31.700 -0.028 0.000 0.844 72 G N 0.900 109.685 108.800 -0.026 0.000 2.372 72 G HA2 -0.258 3.705 3.960 0.005 0.000 0.290 72 G HA3 -0.258 3.705 3.960 0.005 0.000 0.290 72 G C 0.728 175.615 174.900 -0.021 0.000 0.965 72 G CA 0.607 45.702 45.100 -0.007 0.000 1.263 72 G HN 0.283 nan 8.290 nan 0.000 0.498 73 T N 0.939 115.578 114.554 0.142 0.000 2.737 73 T HA -0.146 4.207 4.350 0.005 0.000 0.265 73 T C 2.264 177.087 174.700 0.206 0.000 1.038 73 T CA 1.743 63.947 62.100 0.173 0.000 1.144 73 T CB -0.333 68.659 68.868 0.206 0.000 0.866 73 T HN 0.911 nan 8.240 nan 0.000 0.434 74 H N 1.940 121.099 119.070 0.148 0.000 2.431 74 H HA -0.079 4.480 4.556 0.005 0.000 0.297 74 H C 2.047 177.342 175.328 -0.054 0.000 1.115 74 H CA 1.358 57.421 56.048 0.025 0.000 1.277 74 H CB -1.115 28.650 29.762 0.006 0.000 1.372 74 H HN 0.391 nan 8.280 nan 0.000 0.516 75 I N 0.866 120.997 120.570 -0.733 0.000 2.423 75 I HA -0.246 3.927 4.170 0.005 0.000 0.254 75 I C 2.898 178.791 176.117 -0.374 0.000 1.151 75 I CA 1.374 62.348 61.300 -0.543 0.000 1.421 75 I CB -0.371 37.318 38.000 -0.518 0.000 1.079 75 I HN 0.153 nan 8.210 nan 0.000 0.431 76 R N 1.097 121.476 120.500 -0.202 0.000 2.081 76 R HA -0.255 4.088 4.340 0.005 0.000 0.235 76 R C 2.290 178.479 176.300 -0.186 0.000 1.131 76 R CA 1.856 57.888 56.100 -0.115 0.000 0.960 76 R CB -1.237 29.163 30.300 0.165 0.000 0.856 76 R HN 0.400 nan 8.270 nan 0.000 0.436 77 Y N 0.649 120.619 120.300 -0.551 0.000 2.097 77 Y HA -0.160 4.393 4.550 0.005 0.000 0.282 77 Y C 1.898 177.651 175.900 -0.245 0.000 1.152 77 Y CA 2.130 59.839 58.100 -0.652 0.000 1.136 77 Y CB -0.422 37.293 38.460 -1.242 0.000 0.975 77 Y HN 0.067 nan 8.280 nan 0.000 0.498 78 L N 0.071 121.347 121.223 0.088 0.000 2.013 78 L HA -0.292 4.051 4.340 0.005 0.000 0.212 78 L C 2.813 179.810 176.870 0.211 0.000 1.073 78 L CA 1.730 56.733 54.840 0.272 0.000 0.753 78 L CB -0.727 41.519 42.059 0.312 0.000 0.890 78 L HN 0.194 nan 8.230 nan 0.000 0.432 79 R N 0.612 120.970 120.500 -0.237 0.000 2.103 79 R HA -0.200 4.143 4.340 0.005 0.000 0.242 79 R C 1.682 178.027 176.300 0.074 0.000 1.142 79 R CA 2.195 58.117 56.100 -0.296 0.000 0.960 79 R CB -0.580 29.392 30.300 -0.547 0.000 0.858 79 R HN 0.459 nan 8.270 nan 0.000 0.439 80 D N -1.070 119.298 120.400 -0.052 0.000 2.123 80 D HA -0.145 4.498 4.640 0.005 0.000 0.200 80 D C 1.842 178.123 176.300 -0.032 0.000 0.976 80 D CA 1.169 55.132 54.000 -0.062 0.000 0.831 80 D CB -0.524 40.164 40.800 -0.187 0.000 0.974 80 D HN 0.426 nan 8.370 nan 0.000 0.469 81 H N 0.603 119.533 119.070 -0.234 0.000 2.289 81 H HA -0.194 4.365 4.556 0.005 0.000 0.294 81 H C 1.891 177.141 175.328 -0.131 0.000 1.095 81 H CA 1.806 57.703 56.048 -0.253 0.000 1.256 81 H CB -0.561 29.006 29.762 -0.324 0.000 1.359 81 H HN 0.021 nan 8.280 nan 0.000 0.487 82 F N -0.976 118.992 119.950 0.030 0.000 2.186 82 F HA -0.105 4.426 4.527 0.005 0.000 0.299 82 F C 2.371 178.212 175.800 0.069 0.000 1.090 82 F CA 1.264 59.285 58.000 0.035 0.000 1.307 82 F CB -1.029 38.127 39.000 0.260 0.000 1.019 82 F HN 0.215 nan 8.300 nan 0.000 0.489 83 Y N 1.578 121.994 120.300 0.194 0.000 2.070 83 Y HA -0.299 4.254 4.550 0.005 0.000 0.280 83 Y C 2.064 177.982 175.900 0.031 0.000 1.148 83 Y CA 2.109 60.281 58.100 0.119 0.000 1.125 83 Y CB -1.152 37.362 38.460 0.091 0.000 0.975 83 Y HN 0.102 nan 8.280 nan 0.000 0.492 84 N N -0.077 118.797 118.700 0.289 0.000 2.258 84 N HA -0.206 4.537 4.740 0.005 0.000 0.187 84 N C 1.470 176.989 175.510 0.015 0.000 1.012 84 N CA 1.031 54.165 53.050 0.140 0.000 0.870 84 N CB -0.315 38.198 38.487 0.045 0.000 0.977 84 N HN 0.359 nan 8.380 nan 0.000 0.434 85 L N -0.167 121.021 121.223 -0.060 0.000 2.599 85 L HA 0.089 4.432 4.340 0.005 0.000 0.230 85 L C 1.448 178.293 176.870 -0.040 0.000 1.141 85 L CA 0.075 54.865 54.840 -0.083 0.000 0.877 85 L CB -0.117 41.846 42.059 -0.161 0.000 1.009 85 L HN 0.333 nan 8.230 nan 0.000 0.447 86 G N -0.579 108.195 108.800 -0.043 0.000 2.225 86 G HA2 -0.277 3.686 3.960 0.005 0.000 0.254 86 G HA3 -0.277 3.686 3.960 0.005 0.000 0.254 86 G C 0.422 175.272 174.900 -0.083 0.000 0.988 86 G CA 0.169 45.221 45.100 -0.080 0.000 0.625 86 G HN 0.095 nan 8.290 nan 0.000 0.527 87 V N 1.948 121.853 119.914 -0.016 0.000 2.585 87 V HA 0.312 4.435 4.120 0.005 0.000 0.296 87 V C 1.063 177.128 176.094 -0.048 0.000 1.035 87 V CA 0.406 62.706 62.300 -0.001 0.000 1.084 87 V CB 1.262 33.157 31.823 0.119 0.000 0.953 87 V HN 0.326 nan 8.190 nan 0.000 0.483 88 I N 6.725 127.242 120.570 -0.088 0.000 2.312 88 I HA 0.472 4.645 4.170 0.005 0.000 0.290 88 I C -0.247 175.803 176.117 -0.112 0.000 1.008 88 I CA 0.116 61.355 61.300 -0.103 0.000 1.226 88 I CB 0.693 38.630 38.000 -0.104 0.000 1.371 88 I HN 0.467 nan 8.210 nan 0.000 0.468 89 I N 5.753 126.269 120.570 -0.090 0.000 2.769 89 I HA 0.324 4.497 4.170 0.005 0.000 0.298 89 I C -0.611 175.417 176.117 -0.148 0.000 1.128 89 I CA -1.076 60.093 61.300 -0.217 0.000 1.031 89 I CB 2.440 40.167 38.000 -0.454 0.000 1.235 89 I HN 0.312 nan 8.210 nan 0.000 0.423 90 K N 4.226 124.505 120.400 -0.203 0.000 2.211 90 K HA 0.375 4.698 4.320 0.005 0.000 0.275 90 K C -2.001 174.523 176.600 -0.126 0.000 1.024 90 K CA -0.123 56.127 56.287 -0.062 0.000 0.887 90 K CB 0.572 33.045 32.500 -0.045 0.000 1.084 90 K HN 0.365 nan 8.250 nan 0.000 0.463 91 W N 5.474 126.800 121.300 0.043 0.000 2.429 91 W HA 0.463 5.127 4.660 0.005 0.000 0.314 91 W C -0.363 176.194 176.519 0.063 0.000 1.062 91 W CA -0.713 56.671 57.345 0.066 0.000 1.211 91 W CB 1.270 30.778 29.460 0.080 0.000 1.305 91 W HN 0.374 nan 8.180 nan 0.000 0.476 92 M N 5.304 125.076 119.600 0.287 0.000 2.142 92 M HA 0.511 4.994 4.480 0.005 0.000 0.299 92 M C -1.877 174.570 176.300 0.245 0.000 0.960 92 M CA -0.348 55.076 55.300 0.206 0.000 0.920 92 M CB 0.717 33.404 32.600 0.144 0.000 1.541 92 M HN 0.326 nan 8.290 nan 0.000 0.429 93 L N 6.965 128.282 121.223 0.158 0.000 2.305 93 L HA 0.626 4.969 4.340 0.005 0.000 0.284 93 L C -1.084 175.840 176.870 0.091 0.000 1.013 93 L CA -0.669 54.258 54.840 0.145 0.000 0.819 93 L CB 1.405 43.450 42.059 -0.024 0.000 1.227 93 L HN 0.709 nan 8.230 nan 0.000 0.417 94 I N 2.739 123.432 120.570 0.205 0.000 2.436 94 I HA 0.519 4.692 4.170 0.005 0.000 0.289 94 I C -0.832 175.383 176.117 0.164 0.000 1.010 94 I CA -0.274 61.123 61.300 0.161 0.000 1.098 94 I CB 2.170 40.285 38.000 0.191 0.000 1.266 94 I HN 0.556 nan 8.210 nan 0.000 0.434 95 D N 3.299 123.750 120.400 0.085 0.000 2.655 95 D HA 0.229 4.872 4.640 0.005 0.000 0.229 95 D C 0.762 176.865 176.300 -0.328 0.000 1.229 95 D CA -0.446 53.522 54.000 -0.054 0.000 0.807 95 D CB 2.630 43.386 40.800 -0.074 0.000 1.514 95 D HN 0.606 nan 8.370 nan 0.000 0.444 96 G N 1.753 110.156 108.800 -0.662 0.000 2.462 96 G HA2 -0.133 3.830 3.960 0.005 0.000 0.220 96 G HA3 -0.133 3.830 3.960 0.005 0.000 0.220 96 G C 0.865 175.236 174.900 -0.882 0.000 1.121 96 G CA 0.712 44.876 45.100 -1.559 0.000 0.758 96 G HN 0.366 nan 8.290 nan 0.000 0.559 97 R N -1.169 119.020 120.500 -0.518 0.000 2.843 97 R HA 0.443 4.786 4.340 0.005 0.000 0.232 97 R C -0.271 175.796 176.300 -0.388 0.000 1.305 97 R CA -0.931 54.918 56.100 -0.418 0.000 1.096 97 R CB 0.518 30.690 30.300 -0.214 0.000 1.455 97 R HN 0.216 nan 8.270 nan 0.000 0.520 98 H N 0.264 119.302 119.070 -0.054 0.000 2.508 98 H HA 0.205 4.764 4.556 0.005 0.000 0.358 98 H C -0.218 175.108 175.328 -0.003 0.000 1.212 98 H CA 0.078 56.149 56.048 0.039 0.000 1.356 98 H CB 0.838 30.615 29.762 0.025 0.000 1.525 98 H HN 0.413 nan 8.280 nan 0.000 0.578 99 H N -0.732 118.395 119.070 0.095 0.000 2.615 99 H HA 0.071 4.630 4.556 0.005 0.000 0.346 99 H C 0.003 175.350 175.328 0.031 0.000 1.200 99 H CA -0.669 55.398 56.048 0.031 0.000 1.264 99 H CB 0.714 30.476 29.762 -0.001 0.000 1.699 99 H HN 0.507 nan 8.280 nan 0.000 0.567 100 D N 1.643 122.120 120.400 0.128 0.000 2.401 100 D HA -0.008 4.635 4.640 0.005 0.000 0.254 100 D C -1.641 174.699 176.300 0.066 0.000 1.192 100 D CA -1.421 52.623 54.000 0.073 0.000 0.885 100 D CB 0.927 41.764 40.800 0.060 0.000 1.147 100 D HN 0.252 nan 8.370 nan 0.000 0.478 101 P HA -0.196 nan 4.420 nan 0.000 0.219 101 P C 1.384 178.690 177.300 0.010 0.000 1.149 101 P CA 1.195 64.306 63.100 0.019 0.000 0.835 101 P CB -0.202 31.499 31.700 0.001 0.000 0.778 102 I N -4.978 115.599 120.570 0.011 0.000 2.953 102 I HA -0.150 4.023 4.170 0.005 0.000 0.271 102 I C 1.414 177.534 176.117 0.005 0.000 1.286 102 I CA 1.395 62.699 61.300 0.007 0.000 1.449 102 I CB -0.845 37.168 38.000 0.021 0.000 1.086 102 I HN -0.051 nan 8.210 nan 0.000 0.483 103 L N 0.346 121.572 121.223 0.005 0.000 2.585 103 L HA 0.233 4.576 4.340 0.005 0.000 0.226 103 L C 0.146 177.001 176.870 -0.024 0.000 1.113 103 L CA -0.064 54.763 54.840 -0.021 0.000 0.876 103 L CB -0.509 41.537 42.059 -0.022 0.000 1.072 103 L HN 0.231 nan 8.230 nan 0.000 0.468 104 N N 0.258 118.951 118.700 -0.011 0.000 2.529 104 N HA 0.403 5.146 4.740 0.005 0.000 0.278 104 N C 1.021 176.525 175.510 -0.010 0.000 1.146 104 N CA 0.995 54.038 53.050 -0.010 0.000 0.980 104 N CB 1.133 39.617 38.487 -0.006 0.000 1.124 104 N HN 0.166 nan 8.380 nan 0.000 0.458 105 G N 0.351 109.148 108.800 -0.005 0.000 2.176 105 G HA2 -0.242 3.721 3.960 0.005 0.000 0.253 105 G HA3 -0.242 3.721 3.960 0.005 0.000 0.253 105 G C -0.284 174.618 174.900 0.003 0.000 0.979 105 G CA -0.304 44.795 45.100 -0.001 0.000 0.641 105 G HN 0.417 nan 8.290 nan 0.000 0.530 106 L N 0.663 121.889 121.223 0.004 0.000 2.281 106 L HA 0.397 4.740 4.340 0.005 0.000 0.285 106 L C 1.888 178.788 176.870 0.050 0.000 1.074 106 L CA -0.704 54.148 54.840 0.019 0.000 0.817 106 L CB 1.107 43.167 42.059 0.002 0.000 1.168 106 L HN 0.186 nan 8.230 nan 0.000 0.434 107 R N 1.990 122.530 120.500 0.067 0.000 2.120 107 R HA -0.144 4.199 4.340 0.005 0.000 0.234 107 R C 1.259 177.622 176.300 0.106 0.000 1.123 107 R CA 1.791 57.938 56.100 0.078 0.000 0.975 107 R CB 0.163 30.512 30.300 0.081 0.000 0.866 107 R HN 0.837 nan 8.270 nan 0.000 0.446 108 D N 0.119 120.610 120.400 0.152 0.000 2.349 108 D HA -0.059 4.584 4.640 0.005 0.000 0.224 108 D C 0.537 176.993 176.300 0.259 0.000 1.029 108 D CA 0.134 54.263 54.000 0.215 0.000 0.879 108 D CB 0.093 41.078 40.800 0.309 0.000 0.906 108 D HN 0.128 nan 8.370 nan 0.000 0.528 109 V N -1.489 118.528 119.914 0.172 0.000 2.407 109 V HA 0.591 4.714 4.120 0.005 0.000 0.291 109 V C -0.475 175.672 176.094 0.088 0.000 1.018 109 V CA -0.574 61.821 62.300 0.158 0.000 0.842 109 V CB 1.481 33.337 31.823 0.056 0.000 0.996 109 V HN -0.101 nan 8.190 nan 0.000 0.426 110 T N 7.144 121.756 114.554 0.097 0.000 2.875 110 T HA 0.695 5.048 4.350 0.005 0.000 0.284 110 T C -0.289 174.414 174.700 0.005 0.000 0.995 110 T CA -0.320 61.812 62.100 0.054 0.000 1.060 110 T CB 1.268 70.179 68.868 0.072 0.000 0.967 110 T HN 0.696 nan 8.240 nan 0.000 0.476 111 L N 3.093 124.296 121.223 -0.033 0.000 2.377 111 L HA 0.458 4.801 4.340 0.005 0.000 0.270 111 L C -0.622 176.212 176.870 -0.061 0.000 0.991 111 L CA -0.944 53.820 54.840 -0.126 0.000 0.851 111 L CB 1.560 43.497 42.059 -0.204 0.000 1.218 111 L HN 0.366 nan 8.230 nan 0.000 0.420 112 V N 1.830 121.724 119.914 -0.032 0.000 2.567 112 V HA 0.359 4.482 4.120 0.005 0.000 0.289 112 V C 0.444 176.517 176.094 -0.034 0.000 1.049 112 V CA -0.106 62.197 62.300 0.005 0.000 0.969 112 V CB 1.662 33.528 31.823 0.072 0.000 0.995 112 V HN 0.696 nan 8.190 nan 0.000 0.471 113 T N 6.261 120.777 114.554 -0.064 0.000 3.150 113 T HA 0.553 4.906 4.350 0.005 0.000 0.383 113 T C -0.294 174.273 174.700 -0.222 0.000 1.313 113 T CA -0.596 61.418 62.100 -0.143 0.000 1.235 113 T CB -0.016 68.781 68.868 -0.118 0.000 1.088 113 T HN 0.903 nan 8.240 nan 0.000 0.556 114 R N 0.496 120.815 120.500 -0.303 0.000 2.728 114 R HA 0.642 4.985 4.340 0.005 0.000 0.274 114 R C -1.884 174.178 176.300 -0.397 0.000 1.030 114 R CA -1.000 54.898 56.100 -0.336 0.000 0.876 114 R CB 0.719 30.831 30.300 -0.314 0.000 1.259 114 R HN 0.085 nan 8.270 nan 0.000 0.468 115 F N 1.464 121.312 119.950 -0.169 0.000 2.408 115 F HA 0.376 4.906 4.527 0.005 0.000 0.344 115 F C 0.788 176.498 175.800 -0.151 0.000 1.112 115 F CA -0.501 57.426 58.000 -0.121 0.000 1.096 115 F CB 1.965 40.920 39.000 -0.076 0.000 1.129 115 F HN 0.439 nan 8.300 nan 0.000 0.486 116 V N 1.720 121.713 119.914 0.132 0.000 2.904 116 V HA 0.785 4.908 4.120 0.005 0.000 0.305 116 V C -0.651 175.529 176.094 0.144 0.000 1.067 116 V CA -0.355 62.017 62.300 0.119 0.000 1.044 116 V CB 1.619 33.568 31.823 0.209 0.000 1.050 116 V HN 0.841 nan 8.190 nan 0.000 0.475 117 D N 0.252 120.757 120.400 0.173 0.000 2.769 117 D HA 0.151 4.794 4.640 0.005 0.000 0.309 117 D C 0.461 176.838 176.300 0.128 0.000 1.315 117 D CA -0.105 53.967 54.000 0.120 0.000 0.780 117 D CB 1.288 42.138 40.800 0.083 0.000 1.312 117 D HN 0.536 nan 8.370 nan 0.000 0.437 118 E N 0.113 120.360 120.200 0.079 0.000 2.063 118 E HA -0.335 4.018 4.350 0.005 0.000 0.221 118 E C 1.575 178.216 176.600 0.069 0.000 1.052 118 E CA 2.396 58.830 56.400 0.057 0.000 0.891 118 E CB -0.058 29.663 29.700 0.034 0.000 0.792 118 E HN 0.550 nan 8.360 nan 0.000 0.482 119 E N -0.249 119.995 120.200 0.074 0.000 2.132 119 E HA -0.321 4.032 4.350 0.005 0.000 0.218 119 E C 2.045 178.710 176.600 0.108 0.000 1.058 119 E CA 2.096 58.545 56.400 0.081 0.000 0.882 119 E CB -0.582 29.173 29.700 0.092 0.000 0.774 119 E HN 0.459 nan 8.360 nan 0.000 0.467 120 Y N 1.020 121.337 120.300 0.028 0.000 2.163 120 Y HA -0.130 4.423 4.550 0.005 0.000 0.288 120 Y C 2.495 178.412 175.900 0.029 0.000 1.136 120 Y CA 1.710 59.830 58.100 0.033 0.000 1.147 120 Y CB -0.426 38.062 38.460 0.047 0.000 0.987 120 Y HN 0.045 nan 8.280 nan 0.000 0.509 121 L N -0.312 120.934 121.223 0.038 0.000 2.079 121 L HA -0.275 4.068 4.340 0.005 0.000 0.210 121 L C 2.512 179.321 176.870 -0.102 0.000 1.081 121 L CA 1.607 56.420 54.840 -0.044 0.000 0.752 121 L CB -0.579 41.498 42.059 0.029 0.000 0.896 121 L HN 0.191 nan 8.230 nan 0.000 0.433 122 R N -0.940 119.519 120.500 -0.067 0.000 2.148 122 R HA -0.107 4.236 4.340 0.005 0.000 0.227 122 R C 2.538 178.775 176.300 -0.105 0.000 1.103 122 R CA 1.230 57.287 56.100 -0.072 0.000 0.983 122 R CB -0.254 30.021 30.300 -0.042 0.000 0.874 122 R HN 0.234 nan 8.270 nan 0.000 0.451 123 S N 1.218 116.829 115.700 -0.149 0.000 2.357 123 S HA -0.045 4.428 4.470 0.005 0.000 0.221 123 S C 2.013 176.476 174.600 -0.229 0.000 1.031 123 S CA 0.959 59.055 58.200 -0.174 0.000 0.982 123 S CB -0.025 63.069 63.200 -0.176 0.000 0.853 123 S HN 0.375 nan 8.310 nan 0.000 0.458 124 I N -0.632 119.719 120.570 -0.366 0.000 2.439 124 I HA 0.055 4.228 4.170 0.005 0.000 0.251 124 I C 2.271 178.309 176.117 -0.131 0.000 1.139 124 I CA 1.243 62.380 61.300 -0.271 0.000 1.438 124 I CB -0.511 37.294 38.000 -0.325 0.000 1.085 124 I HN 0.121 nan 8.210 nan 0.000 0.427 125 K N 2.221 122.552 120.400 -0.116 0.000 2.063 125 K HA -0.152 4.171 4.320 0.005 0.000 0.208 125 K C 2.024 178.599 176.600 -0.042 0.000 1.048 125 K CA 1.734 57.983 56.287 -0.063 0.000 0.928 125 K CB -0.247 32.209 32.500 -0.074 0.000 0.713 125 K HN 0.333 nan 8.250 nan 0.000 0.442 126 K N 0.202 120.561 120.400 -0.068 0.000 2.063 126 K HA -0.228 4.095 4.320 0.005 0.000 0.208 126 K C 2.294 178.893 176.600 -0.002 0.000 1.048 126 K CA 1.823 58.082 56.287 -0.046 0.000 0.928 126 K CB -0.167 32.300 32.500 -0.056 0.000 0.713 126 K HN 0.400 nan 8.250 nan 0.000 0.442 127 Q N 0.790 120.576 119.800 -0.024 0.000 2.020 127 Q HA -0.187 4.156 4.340 0.005 0.000 0.202 127 Q C 2.050 178.058 176.000 0.013 0.000 0.982 127 Q CA 1.375 57.173 55.803 -0.009 0.000 0.838 127 Q CB 0.047 28.766 28.738 -0.031 0.000 0.899 127 Q HN 0.133 nan 8.270 nan 0.000 0.423 128 L N 0.252 121.482 121.223 0.012 0.000 2.109 128 L HA -0.041 4.302 4.340 0.005 0.000 0.207 128 L C 1.189 178.087 176.870 0.046 0.000 1.086 128 L CA 0.914 55.766 54.840 0.020 0.000 0.760 128 L CB -1.014 41.051 42.059 0.009 0.000 0.910 128 L HN 0.320 nan 8.230 nan 0.000 0.437 129 H N 1.970 121.018 119.070 -0.037 0.000 3.119 129 H HA -0.047 4.512 4.556 0.005 0.000 0.334 129 H C -1.606 173.705 175.328 -0.029 0.000 1.042 129 H CA -0.505 55.523 56.048 -0.033 0.000 1.354 129 H CB 0.542 30.284 29.762 -0.033 0.000 1.285 129 H HN -0.023 nan 8.280 nan 0.000 0.601 130 P HA 0.065 nan 4.420 nan 0.000 0.263 130 P C -0.872 176.249 177.300 -0.297 0.000 1.448 130 P CA -0.210 62.401 63.100 -0.816 0.000 0.983 130 P CB 0.043 31.243 31.700 -0.832 0.000 1.481 131 S N 0.713 116.319 115.700 -0.157 0.000 2.549 131 S HA 0.202 4.675 4.470 0.005 0.000 0.279 131 S C 0.449 175.010 174.600 -0.066 0.000 1.321 131 S CA -0.691 57.450 58.200 -0.100 0.000 1.054 131 S CB 0.568 63.722 63.200 -0.076 0.000 0.899 131 S HN 0.159 nan 8.310 nan 0.000 0.497 132 K N 2.235 122.596 120.400 -0.063 0.000 2.414 132 K HA 0.355 4.678 4.320 0.005 0.000 0.272 132 K C -0.556 176.020 176.600 -0.040 0.000 0.993 132 K CA -0.205 56.059 56.287 -0.039 0.000 0.964 132 K CB 0.132 32.607 32.500 -0.042 0.000 0.925 132 K HN 0.606 nan 8.250 nan 0.000 0.487 133 I N 2.663 123.225 120.570 -0.014 0.000 2.441 133 I HA 0.318 4.491 4.170 0.005 0.000 0.295 133 I C -0.331 175.790 176.117 0.006 0.000 0.994 133 I CA -1.042 60.251 61.300 -0.012 0.000 1.144 133 I CB 1.506 39.511 38.000 0.008 0.000 1.314 133 I HN 0.496 nan 8.210 nan 0.000 0.445 134 I N 6.703 127.264 120.570 -0.014 0.000 2.411 134 I HA 0.273 4.446 4.170 0.005 0.000 0.284 134 I C -0.683 175.470 176.117 0.061 0.000 1.012 134 I CA -0.601 60.716 61.300 0.029 0.000 1.119 134 I CB 1.747 39.703 38.000 -0.072 0.000 1.261 134 I HN 0.337 nan 8.210 nan 0.000 0.448 135 L N 8.290 129.580 121.223 0.112 0.000 2.334 135 L HA 0.566 4.909 4.340 0.005 0.000 0.277 135 L C -0.659 176.228 176.870 0.029 0.000 1.075 135 L CA 0.161 55.045 54.840 0.075 0.000 0.804 135 L CB 0.921 43.030 42.059 0.083 0.000 1.174 135 L HN 0.428 nan 8.230 nan 0.000 0.438 136 I N 4.458 124.967 120.570 -0.103 0.000 2.521 136 I HA 0.211 4.384 4.170 0.005 0.000 0.277 136 I C -0.394 175.598 176.117 -0.209 0.000 1.054 136 I CA -0.222 60.893 61.300 -0.309 0.000 1.117 136 I CB 1.438 38.957 38.000 -0.803 0.000 1.217 136 I HN 0.570 nan 8.210 nan 0.000 0.469 137 S N 3.647 119.334 115.700 -0.022 0.000 2.475 137 S HA 0.272 4.745 4.470 0.005 0.000 0.281 137 S C -0.063 174.630 174.600 0.155 0.000 1.198 137 S CA -0.117 58.146 58.200 0.106 0.000 1.063 137 S CB 0.698 63.962 63.200 0.107 0.000 0.972 137 S HN 0.700 nan 8.310 nan 0.000 0.486 138 D N 3.314 123.850 120.400 0.227 0.000 2.785 138 D HA 0.154 4.797 4.640 0.005 0.000 0.324 138 D C 0.160 176.566 176.300 0.176 0.000 1.523 138 D CA -0.316 53.815 54.000 0.218 0.000 0.789 138 D CB 0.352 41.327 40.800 0.292 0.000 1.171 138 D HN 0.479 nan 8.370 nan 0.000 0.447 139 V N -0.980 119.028 119.914 0.157 0.000 3.083 139 V HA 0.519 4.642 4.120 0.005 0.000 0.303 139 V C 0.470 176.613 176.094 0.083 0.000 1.151 139 V CA -0.134 62.239 62.300 0.122 0.000 1.275 139 V CB 0.611 32.494 31.823 0.100 0.000 0.950 139 V HN 0.217 nan 8.190 nan 0.000 0.506 140 A N 3.271 126.132 122.820 0.068 0.000 2.469 140 A HA 0.901 5.224 4.320 0.005 0.000 0.299 140 A C -0.140 177.450 177.584 0.010 0.000 1.098 140 A CA -0.471 51.589 52.037 0.037 0.000 0.737 140 A CB 1.995 21.025 19.000 0.050 0.000 1.312 140 A HN 1.125 nan 8.150 nan 0.000 0.414 146 N N -1.163 117.549 118.700 0.021 0.000 2.691 146 N HA -0.143 4.600 4.740 0.005 0.000 0.228 146 N C -0.855 174.679 175.510 0.039 0.000 0.624 146 N CA 1.150 54.215 53.050 0.026 0.000 1.755 146 N CB -0.705 37.792 38.487 0.017 0.000 1.714 146 N HN 0.443 nan 8.380 nan 0.000 0.347 147 E N 1.108 121.331 120.200 0.039 0.000 2.343 147 E HA 0.501 4.854 4.350 0.005 0.000 0.278 147 E C -2.702 173.918 176.600 0.033 0.000 0.910 147 E CA -1.191 55.245 56.400 0.060 0.000 0.757 147 E CB 1.959 31.719 29.700 0.101 0.000 1.218 147 E HN 0.143 nan 8.360 nan 0.000 0.435 148 P HA 0.141 nan 4.420 nan 0.000 0.274 148 P C -0.380 176.906 177.300 -0.023 0.000 1.231 148 P CA -0.271 62.814 63.100 -0.026 0.000 0.790 148 P CB 0.701 32.363 31.700 -0.064 0.000 0.951 149 S N 0.537 116.210 115.700 -0.045 0.000 2.593 149 S HA 0.052 4.525 4.470 0.005 0.000 0.269 149 S C 1.231 175.782 174.600 -0.082 0.000 1.334 149 S CA 0.036 58.211 58.200 -0.041 0.000 1.015 149 S CB 0.069 63.237 63.200 -0.053 0.000 0.912 149 S HN 0.432 nan 8.310 nan 0.000 0.541 150 T N 3.592 118.107 114.554 -0.064 0.000 2.881 150 T HA -0.036 4.317 4.350 0.005 0.000 0.270 150 T C 1.993 176.572 174.700 -0.202 0.000 1.068 150 T CA 1.450 63.475 62.100 -0.124 0.000 1.131 150 T CB -0.635 68.187 68.868 -0.077 0.000 0.871 150 T HN 0.775 nan 8.240 nan 0.000 0.479 151 A N 1.646 124.372 122.820 -0.157 0.000 1.969 151 A HA -0.098 4.225 4.320 0.005 0.000 0.218 151 A C 2.077 179.544 177.584 -0.194 0.000 1.169 151 A CA 1.310 53.245 52.037 -0.169 0.000 0.635 151 A CB -0.316 18.614 19.000 -0.117 0.000 0.810 151 A HN 0.339 nan 8.150 nan 0.000 0.445 152 D N -0.096 120.193 120.400 -0.186 0.000 2.234 152 D HA -0.014 4.629 4.640 0.005 0.000 0.205 152 D C 1.930 178.041 176.300 -0.315 0.000 0.962 152 D CA 0.650 54.529 54.000 -0.202 0.000 0.855 152 D CB -0.124 40.583 40.800 -0.154 0.000 0.951 152 D HN 0.440 nan 8.370 nan 0.000 0.500 153 L N 0.463 121.451 121.223 -0.391 0.000 2.056 153 L HA -0.099 4.244 4.340 0.005 0.000 0.207 153 L C 2.558 178.936 176.870 -0.820 0.000 1.078 153 L CA 0.643 55.061 54.840 -0.702 0.000 0.749 153 L CB -0.312 41.429 42.059 -0.529 0.000 0.901 153 L HN 0.012 nan 8.230 nan 0.000 0.433 154 L N -1.241 119.661 121.223 -0.534 0.000 2.017 154 L HA -0.204 4.139 4.340 0.005 0.000 0.208 154 L C 2.789 179.480 176.870 -0.299 0.000 1.073 154 L CA 1.307 55.867 54.840 -0.466 0.000 0.745 154 L CB -0.687 41.129 42.059 -0.405 0.000 0.894 154 L HN 0.212 nan 8.230 nan 0.000 0.432 155 S N -0.195 115.353 115.700 -0.252 0.000 2.399 155 S HA -0.165 4.308 4.470 0.005 0.000 0.231 155 S C 1.644 176.151 174.600 -0.155 0.000 1.022 155 S CA 1.566 59.666 58.200 -0.166 0.000 0.983 155 S CB -0.288 62.824 63.200 -0.146 0.000 0.803 155 S HN 0.466 nan 8.310 nan 0.000 0.480 156 N N -0.880 117.670 118.700 -0.250 0.000 2.132 156 N HA -0.057 4.686 4.740 0.005 0.000 0.187 156 N C 1.370 176.833 175.510 -0.078 0.000 1.038 156 N CA 1.404 54.336 53.050 -0.198 0.000 0.846 156 N CB -0.272 38.032 38.487 -0.305 0.000 1.012 156 N HN 0.363 nan 8.380 nan 0.000 0.429 157 Y N 1.609 121.886 120.300 -0.038 0.000 2.315 157 Y HA -0.076 4.477 4.550 0.005 0.000 0.288 157 Y C 2.340 178.242 175.900 0.004 0.000 1.154 157 Y CA 0.345 58.445 58.100 -0.001 0.000 1.229 157 Y CB -1.078 37.383 38.460 0.001 0.000 0.980 157 Y HN 0.100 nan 8.280 nan 0.000 0.540 158 A N 0.351 123.222 122.820 0.084 0.000 1.828 158 A HA -0.188 4.135 4.320 0.005 0.000 0.215 158 A C 2.295 179.915 177.584 0.060 0.000 1.203 158 A CA 1.686 53.759 52.037 0.060 0.000 0.614 158 A CB -1.268 17.731 19.000 -0.002 0.000 0.844 158 A HN 0.355 nan 8.150 nan 0.000 0.445 159 L N 0.019 121.264 121.223 0.037 0.000 2.021 159 L HA -0.303 4.040 4.340 0.005 0.000 0.215 159 L C 2.594 179.505 176.870 0.069 0.000 1.074 159 L CA 2.671 57.539 54.840 0.046 0.000 0.760 159 L CB -0.825 41.257 42.059 0.038 0.000 0.889 159 L HN 0.568 nan 8.230 nan 0.000 0.433 160 Q N -0.774 119.082 119.800 0.094 0.000 2.152 160 Q HA -0.241 4.102 4.340 0.005 0.000 0.206 160 Q C 1.991 178.037 176.000 0.077 0.000 0.985 160 Q CA 1.767 57.631 55.803 0.102 0.000 0.863 160 Q CB -0.391 28.433 28.738 0.143 0.000 0.904 160 Q HN 0.667 nan 8.270 nan 0.000 0.422 161 N N -0.173 118.573 118.700 0.076 0.000 2.309 161 N HA -0.099 4.644 4.740 0.005 0.000 0.182 161 N C 1.771 177.292 175.510 0.019 0.000 1.018 161 N CA 0.944 54.024 53.050 0.049 0.000 0.876 161 N CB 0.179 38.707 38.487 0.068 0.000 0.972 161 N HN 0.092 nan 8.380 nan 0.000 0.434 162 V N 1.832 121.764 119.914 0.029 0.000 2.379 162 V HA -0.165 3.958 4.120 0.005 0.000 0.245 162 V C 2.368 178.467 176.094 0.009 0.000 1.044 162 V CA 1.178 63.487 62.300 0.015 0.000 1.036 162 V CB -0.394 31.445 31.823 0.026 0.000 0.664 162 V HN 0.245 nan 8.190 nan 0.000 0.453 163 M N -0.458 119.159 119.600 0.029 0.000 2.149 163 M HA -0.180 4.303 4.480 0.005 0.000 0.261 163 M C 2.149 178.444 176.300 -0.008 0.000 1.064 163 M CA 1.801 57.119 55.300 0.031 0.000 1.102 163 M CB -0.527 32.110 32.600 0.061 0.000 1.369 163 M HN 0.245 nan 8.290 nan 0.000 0.408 164 I N -0.363 120.189 120.570 -0.031 0.000 2.226 164 I HA -0.196 3.977 4.170 0.005 0.000 0.245 164 I C 2.423 178.452 176.117 -0.147 0.000 1.100 164 I CA 1.459 62.688 61.300 -0.117 0.000 1.374 164 I CB -1.528 36.386 38.000 -0.145 0.000 1.057 164 I HN 0.234 nan 8.210 nan 0.000 0.413 165 S N 1.068 116.710 115.700 -0.097 0.000 2.345 165 S HA -0.036 4.437 4.470 0.005 0.000 0.219 165 S C 2.018 176.573 174.600 -0.074 0.000 1.031 165 S CA 0.846 58.992 58.200 -0.091 0.000 0.984 165 S CB -0.057 63.105 63.200 -0.062 0.000 0.874 165 S HN 0.213 nan 8.310 nan 0.000 0.451 166 I N 1.682 122.221 120.570 -0.051 0.000 2.072 166 I HA -0.091 4.082 4.170 0.005 0.000 0.235 166 I C 2.123 178.207 176.117 -0.055 0.000 1.058 166 I CA 1.211 62.483 61.300 -0.047 0.000 1.320 166 I CB -1.699 36.285 38.000 -0.028 0.000 1.047 166 I HN 0.229 nan 8.210 nan 0.000 0.397 167 L N 0.967 122.164 121.223 -0.043 0.000 2.187 167 L HA -0.127 4.215 4.340 0.005 0.000 0.213 167 L C 0.966 177.809 176.870 -0.046 0.000 1.100 167 L CA 0.864 55.683 54.840 -0.035 0.000 0.765 167 L CB -1.577 40.475 42.059 -0.012 0.000 0.904 167 L HN 0.473 nan 8.230 nan 0.000 0.437 168 N N -0.037 118.612 118.700 -0.084 0.000 2.667 168 N HA -0.143 4.600 4.740 0.005 0.000 0.263 168 N C -2.250 173.215 175.510 -0.074 0.000 1.038 168 N CA 0.299 53.281 53.050 -0.114 0.000 0.749 168 N CB -0.334 38.106 38.487 -0.079 0.000 0.892 168 N HN 0.232 nan 8.380 nan 0.000 0.546 169 P HA 0.076 nan 4.420 nan 0.000 0.275 169 P C 1.305 178.685 177.300 0.134 0.000 1.228 169 P CA -0.333 62.789 63.100 0.037 0.000 0.786 169 P CB 0.851 32.601 31.700 0.083 0.000 0.927 170 V N -0.427 119.573 119.914 0.142 0.000 2.809 170 V HA 0.287 4.410 4.120 0.005 0.000 0.256 170 V C 0.822 177.065 176.094 0.248 0.000 1.080 170 V CA 1.212 63.614 62.300 0.170 0.000 1.102 170 V CB -1.323 30.543 31.823 0.071 0.000 0.705 170 V HN 0.758 nan 8.190 nan 0.000 0.475 171 A N -0.033 122.953 122.820 0.277 0.000 2.594 171 A HA 0.771 5.094 4.320 0.005 0.000 0.296 171 A C -0.434 177.351 177.584 0.335 0.000 1.061 171 A CA 0.181 52.360 52.037 0.237 0.000 0.689 171 A CB 1.441 20.547 19.000 0.177 0.000 1.280 171 A HN 0.991 nan 8.150 nan 0.000 0.406 172 S N -0.057 115.795 115.700 0.252 0.000 2.627 172 S HA 0.888 5.361 4.470 0.005 0.000 0.283 172 S C -0.618 173.834 174.600 -0.246 0.000 1.127 172 S CA -0.240 58.050 58.200 0.150 0.000 0.863 172 S CB 1.830 65.174 63.200 0.241 0.000 1.121 172 S HN 1.979 nan 8.310 nan 0.000 0.479 173 S N 0.984 116.463 115.700 -0.367 0.000 2.721 173 S HA 0.625 5.098 4.470 0.005 0.000 0.264 173 S C -1.451 173.022 174.600 -0.211 0.000 1.161 173 S CA -0.658 57.210 58.200 -0.554 0.000 1.113 173 S CB -0.589 61.973 63.200 -1.063 0.000 1.079 173 S HN 0.650 nan 8.310 nan 0.000 0.479 174 L N 2.907 124.068 121.223 -0.103 0.000 2.286 174 L HA 0.667 5.010 4.340 0.005 0.000 0.265 174 L C 0.185 177.098 176.870 0.070 0.000 1.012 174 L CA -0.934 53.913 54.840 0.011 0.000 0.818 174 L CB 0.602 42.685 42.059 0.041 0.000 1.337 174 L HN 0.410 nan 8.230 nan 0.000 0.438 175 K N 0.441 120.933 120.400 0.154 0.000 2.237 175 K HA 0.269 4.592 4.320 0.005 0.000 0.270 175 K C -1.140 175.642 176.600 0.304 0.000 1.015 175 K CA -0.003 56.412 56.287 0.213 0.000 0.949 175 K CB 1.119 33.765 32.500 0.243 0.000 0.976 175 K HN 0.699 nan 8.250 nan 0.000 0.472 176 W N 4.228 125.495 121.300 -0.055 0.000 2.822 176 W HA 0.221 4.884 4.660 0.006 0.000 0.317 176 W C -1.428 174.956 176.519 -0.224 0.000 1.033 176 W CA -0.621 56.572 57.345 -0.253 0.000 1.252 176 W CB 0.955 30.246 29.460 -0.282 0.000 1.186 176 W HN 0.430 nan 8.180 nan 0.000 0.383 177 R N 5.548 125.812 120.500 -0.395 0.000 2.473 177 R HA 0.286 4.629 4.340 0.005 0.000 0.303 177 R C -0.551 175.245 176.300 -0.841 0.000 1.002 177 R CA -0.292 55.429 56.100 -0.631 0.000 0.884 177 R CB 1.327 31.475 30.300 -0.253 0.000 1.173 177 R HN 0.517 nan 8.270 nan 0.000 0.464 178 C N 5.743 124.210 119.300 -1.388 0.000 2.657 178 C HA 0.210 4.673 4.460 0.005 0.000 0.420 178 C C -1.868 172.856 174.990 -0.444 0.000 1.323 178 C CA -0.916 57.518 59.018 -0.972 0.000 1.894 178 C CB 0.079 27.240 27.740 -0.965 0.000 2.681 178 C HN 0.574 nan 8.230 nan 0.000 0.613 179 P HA 0.146 nan 4.420 nan 0.000 0.272 179 P C -0.763 176.530 177.300 -0.011 0.000 1.223 179 P CA 0.108 63.174 63.100 -0.057 0.000 0.784 179 P CB 0.232 31.972 31.700 0.067 0.000 0.923 180 F N 3.047 123.066 119.950 0.114 0.000 2.495 180 F HA 0.133 4.663 4.527 0.005 0.000 0.365 180 F C -1.078 174.832 175.800 0.183 0.000 1.090 180 F CA -1.287 56.759 58.000 0.078 0.000 1.235 180 F CB -0.466 38.522 39.000 -0.020 0.000 1.119 180 F HN 0.398 nan 8.300 nan 0.000 0.562 181 P HA -0.254 nan 4.420 nan 0.000 0.215 181 P C 1.284 178.716 177.300 0.219 0.000 1.163 181 P CA 2.044 65.256 63.100 0.187 0.000 0.894 181 P CB -0.004 31.733 31.700 0.060 0.000 0.791 182 D N -0.598 119.905 120.400 0.172 0.000 2.311 182 D HA -0.197 4.446 4.640 0.005 0.000 0.212 182 D C 0.675 177.071 176.300 0.160 0.000 0.972 182 D CA 0.971 55.047 54.000 0.125 0.000 0.887 182 D CB -0.602 40.230 40.800 0.054 0.000 0.915 182 D HN 0.388 nan 8.370 nan 0.000 0.497 183 Q N -0.395 119.548 119.800 0.239 0.000 2.211 183 Q HA 0.129 4.472 4.340 0.005 0.000 0.301 183 Q C -0.328 175.826 176.000 0.256 0.000 0.884 183 Q CA -0.562 55.367 55.803 0.209 0.000 1.115 183 Q CB 0.373 29.231 28.738 0.201 0.000 1.217 183 Q HN 0.316 nan 8.270 nan 0.000 0.451 184 W N 0.704 122.050 121.300 0.077 0.000 2.184 184 W HA 0.215 4.876 4.660 0.002 0.000 0.338 184 W C -0.136 176.421 176.519 0.063 0.000 1.257 184 W CA 0.308 57.702 57.345 0.081 0.000 1.243 184 W CB 0.679 30.190 29.460 0.085 0.000 1.122 184 W HN 0.228 nan 8.180 nan 0.000 0.585 185 I N 1.664 121.970 120.570 -0.439 0.000 3.664 185 I HA 0.046 4.219 4.170 0.005 0.000 0.251 185 I C -0.067 175.883 176.117 -0.277 0.000 1.134 185 I CA 0.170 61.312 61.300 -0.263 0.000 1.520 185 I CB 0.639 38.480 38.000 -0.264 0.000 1.638 185 I HN 0.206 nan 8.210 nan 0.000 0.431 186 K N 0.401 120.509 120.400 -0.487 0.000 2.430 186 K HA 0.551 4.874 4.320 0.005 0.000 0.268 186 K C -1.782 174.708 176.600 -0.184 0.000 1.043 186 K CA -0.833 55.346 56.287 -0.181 0.000 0.899 186 K CB 1.469 33.935 32.500 -0.058 0.000 1.472 186 K HN -0.222 nan 8.250 nan 0.000 0.451 187 D N -0.572 119.939 120.400 0.185 0.000 2.506 187 D HA 0.640 5.283 4.640 0.005 0.000 0.272 187 D C -0.580 175.941 176.300 0.369 0.000 1.214 187 D CA 0.034 54.226 54.000 0.320 0.000 1.067 187 D CB 0.374 41.282 40.800 0.181 0.000 1.117 187 D HN 0.491 nan 8.370 nan 0.000 0.578 188 F N -2.991 116.896 119.950 -0.106 0.000 2.944 188 F HA 0.480 5.011 4.527 0.006 0.000 0.324 188 F C -2.071 173.541 175.800 -0.313 0.000 1.151 188 F CA -1.445 56.497 58.000 -0.097 0.000 0.883 188 F CB 0.453 39.464 39.000 0.019 0.000 1.341 188 F HN 0.172 nan 8.300 nan 0.000 0.456 189 Y N 2.130 122.505 120.300 0.125 0.000 2.446 189 Y HA 0.815 5.366 4.550 0.002 0.000 0.345 189 Y C 0.104 176.011 175.900 0.010 0.000 0.984 189 Y CA -1.238 56.851 58.100 -0.018 0.000 1.058 189 Y CB 2.031 40.497 38.460 0.010 0.000 1.220 189 Y HN 0.766 nan 8.280 nan 0.000 0.455 190 I N -0.368 120.190 120.570 -0.019 0.000 2.865 190 I HA 0.719 4.892 4.170 0.005 0.000 0.302 190 I C -3.086 172.965 176.117 -0.110 0.000 1.140 190 I CA -3.069 58.145 61.300 -0.143 0.000 1.021 190 I CB 2.462 40.128 38.000 -0.556 0.000 1.233 190 I HN 0.249 nan 8.210 nan 0.000 0.427 191 P HA -0.097 nan 4.420 nan 0.000 0.267 191 P C -0.883 176.413 177.300 -0.006 0.000 1.195 191 P CA 0.391 63.521 63.100 0.051 0.000 0.773 191 P CB 0.198 31.978 31.700 0.134 0.000 0.837 192 H N 1.474 120.529 119.070 -0.025 0.000 2.683 192 H HA 0.520 5.079 4.556 0.004 0.000 0.339 192 H C 0.139 175.392 175.328 -0.125 0.000 1.081 192 H CA 0.546 56.553 56.048 -0.068 0.000 1.432 192 H CB 0.042 29.785 29.762 -0.032 0.000 1.462 192 H HN 0.592 nan 8.280 nan 0.000 0.557 193 G N 3.557 112.153 108.800 -0.340 0.000 2.356 193 G HA2 0.056 4.019 3.960 0.005 0.000 0.294 193 G HA3 0.056 4.019 3.960 0.005 0.000 0.294 193 G C -1.507 173.242 174.900 -0.251 0.000 1.423 193 G CA -1.048 43.920 45.100 -0.220 0.000 0.806 193 G HN 0.689 nan 8.290 nan 0.000 0.527 194 N N -0.478 118.117 118.700 -0.176 0.000 2.456 194 N HA 0.481 5.224 4.740 0.005 0.000 0.288 194 N C -0.633 174.898 175.510 0.035 0.000 1.059 194 N CA -0.645 52.304 53.050 -0.169 0.000 0.946 194 N CB 0.736 38.945 38.487 -0.464 0.000 1.150 194 N HN 0.168 nan 8.380 nan 0.000 0.479 195 K N 3.151 123.664 120.400 0.188 0.000 2.250 195 K HA 0.148 4.471 4.320 0.005 0.000 0.285 195 K C -0.201 176.679 176.600 0.466 0.000 1.097 195 K CA 0.043 56.523 56.287 0.322 0.000 0.913 195 K CB 0.516 33.253 32.500 0.396 0.000 1.179 195 K HN 0.485 nan 8.250 nan 0.000 0.462 196 M N 4.905 124.762 119.600 0.427 0.000 2.184 196 M HA 0.115 4.598 4.480 0.005 0.000 0.351 196 M C -0.883 175.539 176.300 0.203 0.000 1.395 196 M CA -0.637 54.896 55.300 0.388 0.000 1.117 196 M CB 0.373 33.189 32.600 0.359 0.000 1.708 196 M HN 0.286 nan 8.290 nan 0.000 0.468 197 L N 4.922 126.232 121.223 0.145 0.000 2.436 197 L HA 0.251 4.594 4.340 0.005 0.000 0.265 197 L C 0.095 177.035 176.870 0.116 0.000 1.168 197 L CA 0.371 55.309 54.840 0.162 0.000 0.815 197 L CB 0.881 43.052 42.059 0.187 0.000 1.109 197 L HN 0.679 nan 8.230 nan 0.000 0.462 198 Q N 2.640 122.495 119.800 0.091 0.000 2.331 198 Q HA 0.481 4.824 4.340 0.005 0.000 0.267 198 Q C -2.337 173.612 176.000 -0.086 0.000 1.006 198 Q CA -1.791 53.998 55.803 -0.024 0.000 0.818 198 Q CB 1.698 30.436 28.738 0.001 0.000 1.276 198 Q HN 0.372 nan 8.270 nan 0.000 0.450 199 P HA 0.194 nan 4.420 nan 0.000 0.282 199 P C -0.942 176.265 177.300 -0.155 0.000 1.249 199 P CA -0.416 62.447 63.100 -0.394 0.000 0.806 199 P CB 0.323 31.660 31.700 -0.605 0.000 0.984 200 F N -1.267 118.606 119.950 -0.128 0.000 3.091 200 F HA -0.220 4.310 4.527 0.005 0.000 0.288 200 F C 0.688 176.443 175.800 -0.075 0.000 0.907 200 F CA 0.693 58.630 58.000 -0.106 0.000 1.028 200 F CB -2.172 36.735 39.000 -0.155 0.000 1.022 200 F HN 0.283 nan 8.300 nan 0.000 0.665 201 A N -0.910 121.928 122.820 0.030 0.000 2.294 201 A HA 0.815 5.138 4.320 0.005 0.000 0.330 201 A C -1.965 175.632 177.584 0.023 0.000 1.133 201 A CA -1.754 50.301 52.037 0.029 0.000 0.836 201 A CB 0.445 19.455 19.000 0.016 0.000 1.190 201 A HN 0.004 nan 8.150 nan 0.000 0.492 202 P HA -0.041 nan 4.420 nan 0.000 0.265 202 P C 0.884 178.180 177.300 -0.007 0.000 1.167 202 P CA 0.579 63.702 63.100 0.037 0.000 0.760 202 P CB 0.436 32.176 31.700 0.067 0.000 0.783 203 S N 0.904 116.584 115.700 -0.034 0.000 2.372 203 S HA -0.214 4.259 4.470 0.005 0.000 0.227 203 S C 0.587 174.914 174.600 -0.454 0.000 1.044 203 S CA 1.678 59.747 58.200 -0.218 0.000 1.050 203 S CB -0.674 62.442 63.200 -0.139 0.000 0.901 203 S HN 0.516 nan 8.310 nan 0.000 0.447 204 Y N 1.008 121.369 120.300 0.103 0.000 2.553 204 Y HA 0.546 5.099 4.550 0.005 0.000 0.369 204 Y C 0.185 176.194 175.900 0.182 0.000 0.964 204 Y CA -0.622 57.578 58.100 0.167 0.000 1.156 204 Y CB 0.618 39.228 38.460 0.251 0.000 1.218 204 Y HN 0.041 nan 8.280 nan 0.000 0.630 205 S N 0.167 115.978 115.700 0.185 0.000 2.537 205 S HA 0.774 5.246 4.470 0.005 0.000 0.301 205 S C 0.738 175.405 174.600 0.112 0.000 1.092 205 S CA 0.032 58.318 58.200 0.142 0.000 1.048 205 S CB 1.418 64.665 63.200 0.078 0.000 1.053 205 S HN 0.520 nan 8.310 nan 0.000 0.501 206 A N 2.683 125.531 122.820 0.046 0.000 2.288 206 A HA 0.341 4.664 4.320 0.005 0.000 0.216 206 A C 0.646 178.140 177.584 -0.151 0.000 1.199 206 A CA -0.184 51.831 52.037 -0.037 0.000 0.891 206 A CB -0.325 18.599 19.000 -0.128 0.000 0.923 206 A HN 0.852 nan 8.150 nan 0.000 0.500 207 E N 1.243 121.378 120.200 -0.108 0.000 2.529 207 E HA 0.207 4.560 4.350 0.005 0.000 0.259 207 E C 0.027 176.594 176.600 -0.054 0.000 0.966 207 E CA 0.375 56.713 56.400 -0.104 0.000 0.937 207 E CB 0.175 29.862 29.700 -0.022 0.000 0.923 207 E HN 0.602 nan 8.360 nan 0.000 0.468 208 M N 2.722 122.290 119.600 -0.054 0.000 2.907 208 M HA 0.613 5.096 4.480 0.005 0.000 0.282 208 M C -0.819 175.545 176.300 0.107 0.000 1.259 208 M CA -1.225 54.099 55.300 0.041 0.000 0.753 208 M CB 1.344 33.975 32.600 0.051 0.000 1.744 208 M HN 0.065 nan 8.290 nan 0.000 0.434 209 R N 1.292 121.876 120.500 0.140 0.000 2.409 209 R HA 0.546 4.889 4.340 0.005 0.000 0.313 209 R C -1.607 174.764 176.300 0.118 0.000 0.953 209 R CA -0.493 55.678 56.100 0.119 0.000 0.849 209 R CB 1.345 31.701 30.300 0.093 0.000 1.171 209 R HN 0.648 nan 8.270 nan 0.000 0.458 210 L N 5.872 127.131 121.223 0.060 0.000 2.375 210 L HA 0.345 4.688 4.340 0.005 0.000 0.276 210 L C -1.083 175.725 176.870 -0.103 0.000 1.162 210 L CA 0.219 55.041 54.840 -0.029 0.000 0.991 210 L CB -0.135 41.830 42.059 -0.157 0.000 1.315 210 L HN 0.543 nan 8.230 nan 0.000 0.431 211 L N 4.350 125.531 121.223 -0.070 0.000 2.319 211 L HA 0.467 4.810 4.340 0.005 0.000 0.280 211 L C 0.252 177.052 176.870 -0.117 0.000 1.099 211 L CA -0.202 54.556 54.840 -0.136 0.000 0.828 211 L CB 0.546 42.631 42.059 0.043 0.000 1.150 211 L HN 0.708 nan 8.230 nan 0.000 0.442 212 S N 3.378 118.978 115.700 -0.166 0.000 2.540 212 S HA 0.729 5.202 4.470 0.005 0.000 0.275 212 S C -0.782 173.582 174.600 -0.393 0.000 1.123 212 S CA -0.821 57.219 58.200 -0.266 0.000 0.907 212 S CB 1.994 64.984 63.200 -0.350 0.000 1.081 212 S HN 0.421 nan 8.310 nan 0.000 0.476 213 I N 2.889 123.239 120.570 -0.367 0.000 2.389 213 I HA 0.404 4.577 4.170 0.005 0.000 0.288 213 I C -1.014 174.876 176.117 -0.379 0.000 0.999 213 I CA -0.708 60.410 61.300 -0.303 0.000 1.129 213 I CB 0.918 38.842 38.000 -0.127 0.000 1.288 213 I HN 0.642 nan 8.210 nan 0.000 0.444 214 Y N 3.587 123.894 120.300 0.013 0.000 2.334 214 Y HA 0.307 4.860 4.550 0.004 0.000 0.325 214 Y C 1.308 177.194 175.900 -0.025 0.000 1.308 214 Y CA -0.564 57.530 58.100 -0.010 0.000 1.389 214 Y CB 0.778 39.237 38.460 -0.002 0.000 1.328 214 Y HN 0.424 nan 8.280 nan 0.000 0.532 215 T N -0.171 114.478 114.554 0.157 0.000 3.337 215 T HA 0.326 4.679 4.350 0.005 0.000 0.299 215 T C 1.167 175.896 174.700 0.049 0.000 0.998 215 T CA 0.088 62.225 62.100 0.061 0.000 0.948 215 T CB -0.079 68.797 68.868 0.014 0.000 1.170 215 T HN 1.090 nan 8.240 nan 0.000 0.508 216 G N 3.239 112.079 108.800 0.066 0.000 4.230 216 G HA2 -0.400 3.563 3.960 0.005 0.000 0.340 216 G HA3 -0.400 3.563 3.960 0.005 0.000 0.340 216 G C 1.010 175.905 174.900 -0.009 0.000 1.315 216 G CA 0.749 45.859 45.100 0.016 0.000 1.033 216 G HN 0.478 nan 8.290 nan 0.000 0.741 217 E N 2.006 122.202 120.200 -0.007 0.000 2.338 217 E HA 0.013 4.366 4.350 0.005 0.000 0.197 217 E C 0.648 177.238 176.600 -0.017 0.000 1.007 217 E CA 0.683 57.074 56.400 -0.016 0.000 0.849 217 E CB -0.202 29.490 29.700 -0.013 0.000 0.774 217 E HN 0.564 nan 8.360 nan 0.000 0.506 218 N N 1.150 119.845 118.700 -0.008 0.000 2.706 218 N HA 0.149 4.892 4.740 0.005 0.000 0.240 218 N C -0.609 174.906 175.510 0.008 0.000 1.039 218 N CA -0.323 52.721 53.050 -0.010 0.000 0.888 218 N CB 0.921 39.398 38.487 -0.017 0.000 1.128 218 N HN 0.049 nan 8.380 nan 0.000 0.512 219 M N 1.644 121.242 119.600 -0.003 0.000 2.288 219 M HA 0.383 4.866 4.480 0.005 0.000 0.334 219 M C -0.534 175.776 176.300 0.017 0.000 1.150 219 M CA 0.054 55.363 55.300 0.016 0.000 1.118 219 M CB 0.726 33.305 32.600 -0.034 0.000 1.501 219 M HN 0.250 nan 8.290 nan 0.000 0.462 220 R N 4.380 124.916 120.500 0.060 0.000 2.548 220 R HA 0.685 5.028 4.340 0.005 0.000 0.280 220 R C -1.662 174.705 176.300 0.111 0.000 1.061 220 R CA -0.703 55.427 56.100 0.050 0.000 0.915 220 R CB 1.428 31.714 30.300 -0.022 0.000 1.210 220 R HN 0.707 nan 8.270 nan 0.000 0.442 221 L N 0.954 122.235 121.223 0.096 0.000 2.301 221 L HA 0.707 5.050 4.340 0.005 0.000 0.264 221 L C -0.089 176.882 176.870 0.168 0.000 1.016 221 L CA -1.037 53.880 54.840 0.128 0.000 0.821 221 L CB 2.568 44.695 42.059 0.114 0.000 1.346 221 L HN 0.692 nan 8.230 nan 0.000 0.429 222 T N -1.976 112.663 114.554 0.142 0.000 2.928 222 T HA 0.379 4.732 4.350 0.005 0.000 0.296 222 T C -0.561 174.115 174.700 -0.039 0.000 1.000 222 T CA -0.831 61.318 62.100 0.082 0.000 0.989 222 T CB 1.815 70.679 68.868 -0.006 0.000 1.005 222 T HN 0.568 nan 8.240 nan 0.000 0.442 223 R N 2.646 123.080 120.500 -0.110 0.000 2.421 223 R HA 0.408 4.751 4.340 0.005 0.000 0.305 223 R C -0.614 175.440 176.300 -0.409 0.000 1.039 223 R CA -0.271 55.483 56.100 -0.576 0.000 1.003 223 R CB 0.154 30.148 30.300 -0.509 0.000 0.959 223 R HN 0.620 nan 8.270 nan 0.000 0.427 224 V N 4.932 124.496 119.914 -0.584 0.000 2.465 224 V HA 0.267 4.390 4.120 0.005 0.000 0.279 224 V C 0.724 176.710 176.094 -0.180 0.000 1.045 224 V CA -0.436 61.623 62.300 -0.401 0.000 0.938 224 V CB 1.347 32.730 31.823 -0.733 0.000 0.986 224 V HN 0.997 nan 8.190 nan 0.000 0.467 225 T N 1.028 115.562 114.554 -0.032 0.000 2.807 225 T HA 0.421 4.774 4.350 0.005 0.000 0.277 225 T C 0.729 175.137 174.700 -0.486 0.000 1.006 225 T CA -0.626 61.458 62.100 -0.026 0.000 1.006 225 T CB 1.889 70.698 68.868 -0.099 0.000 1.274 225 T HN 0.494 nan 8.240 nan 0.000 0.569 226 K N -0.045 119.809 120.400 -0.909 0.000 2.243 226 K HA -0.018 4.305 4.320 0.005 0.000 0.201 226 K C 2.340 178.582 176.600 -0.597 0.000 1.051 226 K CA 1.133 56.595 56.287 -1.375 0.000 0.970 226 K CB -0.287 31.353 32.500 -1.433 0.000 0.755 226 K HN 0.637 nan 8.250 nan 0.000 0.465 227 S N 0.993 116.472 115.700 -0.368 0.000 2.356 227 S HA -0.180 4.293 4.470 0.005 0.000 0.223 227 S C 1.461 175.944 174.600 -0.196 0.000 1.032 227 S CA 1.470 59.537 58.200 -0.221 0.000 1.005 227 S CB -0.436 62.673 63.200 -0.152 0.000 0.867 227 S HN 0.276 nan 8.310 nan 0.000 0.449 228 D N 2.648 122.932 120.400 -0.193 0.000 2.104 228 D HA -0.048 4.595 4.640 0.005 0.000 0.194 228 D C 2.365 178.602 176.300 -0.106 0.000 0.994 228 D CA 1.600 55.504 54.000 -0.161 0.000 0.830 228 D CB -0.892 39.859 40.800 -0.081 0.000 0.959 228 D HN 0.581 nan 8.370 nan 0.000 0.452 229 A N 0.702 123.478 122.820 -0.074 0.000 1.986 229 A HA -0.173 4.150 4.320 0.005 0.000 0.220 229 A C 2.531 180.148 177.584 0.054 0.000 1.171 229 A CA 1.332 53.410 52.037 0.067 0.000 0.640 229 A CB -0.633 18.292 19.000 -0.126 0.000 0.811 229 A HN 0.181 nan 8.150 nan 0.000 0.451 230 V N 0.783 120.669 119.914 -0.047 0.000 2.407 230 V HA -0.173 3.950 4.120 0.005 0.000 0.245 230 V C 2.382 178.493 176.094 0.028 0.000 1.041 230 V CA 1.815 64.111 62.300 -0.006 0.000 1.040 230 V CB -0.787 31.004 31.823 -0.053 0.000 0.671 230 V HN 0.784 nan 8.190 nan 0.000 0.455 231 N N -0.837 117.846 118.700 -0.028 0.000 2.512 231 N HA -0.168 4.575 4.740 0.005 0.000 0.183 231 N C 1.731 177.304 175.510 0.105 0.000 1.073 231 N CA 1.018 54.063 53.050 -0.008 0.000 0.911 231 N CB -0.005 38.432 38.487 -0.083 0.000 0.964 231 N HN 0.487 nan 8.380 nan 0.000 0.447 232 Y N 1.485 121.850 120.300 0.108 0.000 2.176 232 Y HA 0.015 4.567 4.550 0.004 0.000 0.291 232 Y C 2.587 178.560 175.900 0.122 0.000 1.122 232 Y CA 0.957 59.085 58.100 0.047 0.000 1.128 232 Y CB -0.600 37.728 38.460 -0.220 0.000 1.005 232 Y HN 0.129 nan 8.280 nan 0.000 0.509 233 E N 0.035 120.399 120.200 0.273 0.000 2.077 233 E HA -0.205 4.148 4.350 0.005 0.000 0.193 233 E C 2.031 178.830 176.600 0.333 0.000 0.989 233 E CA 1.211 57.773 56.400 0.270 0.000 0.800 233 E CB 0.168 29.998 29.700 0.217 0.000 0.746 233 E HN 0.187 nan 8.360 nan 0.000 0.452 234 K N 0.826 121.379 120.400 0.254 0.000 1.965 234 K HA -0.143 4.180 4.320 0.005 0.000 0.214 234 K C 2.149 178.918 176.600 0.282 0.000 1.046 234 K CA 1.318 57.743 56.287 0.230 0.000 0.944 234 K CB -0.457 32.111 32.500 0.114 0.000 0.726 234 K HN 0.090 nan 8.250 nan 0.000 0.441 235 K N 0.179 120.719 120.400 0.234 0.000 2.063 235 K HA -0.066 4.256 4.320 0.005 0.000 0.208 235 K C 2.274 179.060 176.600 0.310 0.000 1.048 235 K CA 1.208 57.611 56.287 0.193 0.000 0.928 235 K CB -0.098 32.394 32.500 -0.014 0.000 0.713 235 K HN 0.054 nan 8.250 nan 0.000 0.442 236 M N -0.251 119.595 119.600 0.409 0.000 2.067 236 M HA -0.185 4.298 4.480 0.005 0.000 0.260 236 M C 2.165 178.662 176.300 0.329 0.000 1.069 236 M CA 1.552 57.063 55.300 0.353 0.000 1.117 236 M CB -1.008 31.789 32.600 0.329 0.000 1.334 236 M HN 0.146 nan 8.290 nan 0.000 0.407 237 Y N 0.146 120.646 120.300 0.333 0.000 2.384 237 Y HA -0.320 4.233 4.550 0.005 0.000 0.289 237 Y C 2.419 178.507 175.900 0.312 0.000 1.152 237 Y CA 1.682 60.011 58.100 0.382 0.000 1.258 237 Y CB -0.428 38.276 38.460 0.407 0.000 0.979 237 Y HN 0.278 nan 8.280 nan 0.000 0.549 238 Y N -0.255 120.134 120.300 0.148 0.000 2.130 238 Y HA -0.188 4.365 4.550 0.005 0.000 0.287 238 Y C 2.256 178.125 175.900 -0.050 0.000 1.124 238 Y CA 1.686 59.809 58.100 0.039 0.000 1.118 238 Y CB -1.109 37.384 38.460 0.055 0.000 0.994 238 Y HN 0.169 nan 8.280 nan 0.000 0.497 239 L N 1.404 122.556 121.223 -0.119 0.000 2.021 239 L HA -0.323 4.020 4.340 0.005 0.000 0.215 239 L C 1.906 178.617 176.870 -0.265 0.000 1.074 239 L CA 2.458 57.154 54.840 -0.241 0.000 0.760 239 L CB -1.007 41.038 42.059 -0.025 0.000 0.889 239 L HN 0.312 nan 8.230 nan 0.000 0.433 240 N N -0.612 117.970 118.700 -0.196 0.000 2.171 240 N HA -0.166 4.577 4.740 0.005 0.000 0.184 240 N C 1.873 177.139 175.510 -0.408 0.000 1.021 240 N CA 1.389 54.250 53.050 -0.315 0.000 0.854 240 N CB -0.199 38.077 38.487 -0.351 0.000 0.994 240 N HN 0.319 nan 8.380 nan 0.000 0.426 241 K N 0.421 120.592 120.400 -0.381 0.000 2.076 241 K HA 0.130 4.453 4.320 0.005 0.000 0.204 241 K C 1.486 177.964 176.600 -0.203 0.000 1.051 241 K CA 0.827 56.948 56.287 -0.278 0.000 0.949 241 K CB 0.133 32.380 32.500 -0.422 0.000 0.726 241 K HN -0.029 nan 8.250 nan 0.000 0.443 242 I N -0.210 120.209 120.570 -0.251 0.000 3.172 242 I HA -0.003 4.170 4.170 0.005 0.000 0.278 242 I C 1.987 177.870 176.117 -0.391 0.000 1.174 242 I CA 0.508 61.662 61.300 -0.244 0.000 1.445 242 I CB -0.661 37.270 38.000 -0.115 0.000 1.175 242 I HN -0.090 nan 8.210 nan 0.000 0.447 243 V N 1.613 121.166 119.914 -0.602 0.000 2.273 243 V HA -0.115 4.008 4.120 0.005 0.000 0.242 243 V C 2.136 177.791 176.094 -0.731 0.000 1.035 243 V CA 1.378 63.259 62.300 -0.699 0.000 1.013 243 V CB -0.758 30.617 31.823 -0.746 0.000 0.652 243 V HN 0.292 nan 8.190 nan 0.000 0.452 244 R N 1.082 121.262 120.500 -0.533 0.000 2.343 244 R HA 0.058 4.401 4.340 0.005 0.000 0.202 244 R C 0.995 177.232 176.300 -0.106 0.000 1.023 244 R CA 0.294 56.260 56.100 -0.224 0.000 1.084 244 R CB -0.309 29.968 30.300 -0.038 0.000 0.956 244 R HN 0.488 nan 8.270 nan 0.000 0.478 245 N N 0.075 118.673 118.700 -0.169 0.000 2.184 245 N HA 0.042 4.785 4.740 0.005 0.000 0.206 245 N C -0.140 175.330 175.510 -0.066 0.000 1.151 245 N CA 0.222 53.218 53.050 -0.090 0.000 0.878 245 N CB 0.667 39.093 38.487 -0.101 0.000 1.014 245 N HN 0.042 nan 8.380 nan 0.000 0.512 246 K N 0.804 121.144 120.400 -0.100 0.000 2.127 246 K HA 0.412 4.735 4.320 0.005 0.000 0.240 246 K C 0.006 176.597 176.600 -0.015 0.000 1.024 246 K CA -0.474 55.766 56.287 -0.078 0.000 0.918 246 K CB 1.372 33.786 32.500 -0.145 0.000 1.108 246 K HN -0.305 nan 8.250 nan 0.000 0.485 247 V N 1.131 121.026 119.914 -0.031 0.000 2.443 247 V HA 0.156 4.279 4.120 0.005 0.000 0.293 247 V C -0.129 175.925 176.094 -0.066 0.000 1.021 247 V CA -1.132 61.161 62.300 -0.011 0.000 0.848 247 V CB 1.495 33.317 31.823 -0.002 0.000 0.998 247 V HN 0.381 nan 8.190 nan 0.000 0.424 248 V N 5.795 125.642 119.914 -0.112 0.000 2.302 248 V HA -0.001 4.122 4.120 0.005 0.000 0.244 248 V C 1.654 177.672 176.094 -0.128 0.000 1.160 248 V CA 0.466 62.602 62.300 -0.275 0.000 1.127 248 V CB 0.430 31.799 31.823 -0.757 0.000 1.253 248 V HN 0.895 nan 8.190 nan 0.000 0.496 249 V N 1.957 121.812 119.914 -0.099 0.000 2.469 249 V HA -0.179 3.944 4.120 0.005 0.000 0.251 249 V C 1.724 177.790 176.094 -0.046 0.000 1.064 249 V CA 2.054 64.322 62.300 -0.054 0.000 1.066 249 V CB -0.728 31.065 31.823 -0.049 0.000 0.667 249 V HN 0.942 nan 8.190 nan 0.000 0.461 250 N N -0.424 118.232 118.700 -0.074 0.000 2.322 250 N HA 0.028 4.771 4.740 0.005 0.000 0.216 250 N C -0.045 175.472 175.510 0.011 0.000 1.144 250 N CA -0.344 52.682 53.050 -0.040 0.000 0.830 250 N CB 0.238 38.698 38.487 -0.045 0.000 1.034 250 N HN 0.587 nan 8.380 nan 0.000 0.484 251 F N 1.914 121.745 119.950 -0.198 0.000 2.308 251 F HA 0.323 4.853 4.527 0.005 0.000 0.370 251 F C -0.453 175.324 175.800 -0.040 0.000 1.100 251 F CA -1.970 55.931 58.000 -0.165 0.000 1.108 251 F CB 0.640 39.452 39.000 -0.313 0.000 1.293 251 F HN -0.145 nan 8.300 nan 0.000 0.478 252 D N 5.391 125.640 120.400 -0.251 0.000 2.416 252 D HA 0.143 4.786 4.640 0.005 0.000 0.240 252 D C -1.526 174.516 176.300 -0.430 0.000 1.250 252 D CA 0.802 54.642 54.000 -0.266 0.000 0.967 252 D CB -0.237 40.494 40.800 -0.116 0.000 1.059 252 D HN 0.481 nan 8.370 nan 0.000 0.512 253 Y N 2.527 122.396 120.300 -0.719 0.000 2.592 253 Y HA 0.264 4.817 4.550 0.005 0.000 0.334 253 Y C -2.081 173.625 175.900 -0.324 0.000 1.136 253 Y CA -1.950 55.765 58.100 -0.643 0.000 1.042 253 Y CB 1.412 39.093 38.460 -1.300 0.000 1.325 253 Y HN 0.170 nan 8.280 nan 0.000 0.457 254 P HA -0.176 nan 4.420 nan 0.000 0.216 254 P C -0.376 176.767 177.300 -0.262 0.000 1.154 254 P CA 1.601 64.438 63.100 -0.439 0.000 0.865 254 P CB 0.244 31.617 31.700 -0.545 0.000 0.789 255 N N -0.889 117.715 118.700 -0.159 0.000 2.362 255 N HA 0.127 4.870 4.740 0.005 0.000 0.298 255 N C 0.165 175.836 175.510 0.268 0.000 1.048 255 N CA -0.121 52.870 53.050 -0.099 0.000 0.858 255 N CB 1.250 39.386 38.487 -0.586 0.000 1.218 255 N HN 0.011 nan 8.380 nan 0.000 0.488 256 Q N 0.739 120.656 119.800 0.196 0.000 2.217 256 Q HA 0.126 4.469 4.340 0.005 0.000 0.217 256 Q C -0.684 175.466 176.000 0.250 0.000 0.844 256 Q CA -0.167 55.834 55.803 0.330 0.000 0.957 256 Q CB 0.762 29.601 28.738 0.168 0.000 1.127 256 Q HN 0.526 nan 8.270 nan 0.000 0.503 257 E N 0.525 120.872 120.200 0.244 0.000 2.452 257 E HA -0.120 4.233 4.350 0.005 0.000 0.261 257 E C 0.175 176.943 176.600 0.279 0.000 0.987 257 E CA 0.065 56.619 56.400 0.256 0.000 0.926 257 E CB 0.236 30.140 29.700 0.339 0.000 0.934 257 E HN 0.120 nan 8.360 nan 0.000 0.452 258 Y N 3.776 124.113 120.300 0.061 0.000 2.029 258 Y HA -0.415 4.138 4.550 0.005 0.000 0.269 258 Y C 1.189 177.105 175.900 0.026 0.000 1.201 258 Y CA 2.723 60.835 58.100 0.020 0.000 1.115 258 Y CB -0.311 38.108 38.460 -0.069 0.000 0.945 258 Y HN 0.669 nan 8.280 nan 0.000 0.497 259 D N -1.082 119.180 120.400 -0.230 0.000 2.106 259 D HA -0.268 4.375 4.640 0.005 0.000 0.191 259 D C 1.959 178.005 176.300 -0.422 0.000 0.997 259 D CA 2.247 55.900 54.000 -0.580 0.000 0.834 259 D CB -0.822 39.288 40.800 -1.151 0.000 0.956 259 D HN 0.504 nan 8.370 nan 0.000 0.448 260 Y N -0.647 119.628 120.300 -0.042 0.000 2.241 260 Y HA -0.184 4.370 4.550 0.005 0.000 0.286 260 Y C 2.108 178.065 175.900 0.095 0.000 1.166 260 Y CA 0.887 59.139 58.100 0.253 0.000 1.203 260 Y CB -0.445 38.299 38.460 0.473 0.000 0.977 260 Y HN 0.022 nan 8.280 nan 0.000 0.529 261 F N -0.567 119.212 119.950 -0.286 0.000 2.259 261 F HA -0.124 4.406 4.527 0.005 0.000 0.298 261 F C 2.506 177.986 175.800 -0.534 0.000 1.088 261 F CA 1.645 59.078 58.000 -0.945 0.000 1.358 261 F CB -0.688 37.688 39.000 -1.041 0.000 1.040 261 F HN 0.204 nan 8.300 nan 0.000 0.505 262 H N -0.548 118.070 119.070 -0.753 0.000 2.403 262 H HA -0.111 4.448 4.556 0.005 0.000 0.298 262 H C 2.330 177.414 175.328 -0.408 0.000 1.059 262 H CA 1.202 56.787 56.048 -0.772 0.000 1.363 262 H CB -0.028 29.195 29.762 -0.899 0.000 1.410 262 H HN 0.398 nan 8.280 nan 0.000 0.528 263 M N 0.116 119.558 119.600 -0.262 0.000 2.296 263 M HA -0.170 4.313 4.480 0.005 0.000 0.265 263 M C 1.807 178.075 176.300 -0.054 0.000 1.064 263 M CA 1.272 56.475 55.300 -0.162 0.000 1.109 263 M CB -0.255 32.354 32.600 0.014 0.000 1.396 263 M HN 0.324 nan 8.290 nan 0.000 0.430 264 Y N 0.896 121.120 120.300 -0.126 0.000 2.089 264 Y HA -0.230 4.323 4.550 0.005 0.000 0.282 264 Y C 1.543 177.390 175.900 -0.088 0.000 1.139 264 Y CA 2.098 60.134 58.100 -0.107 0.000 1.123 264 Y CB -0.785 37.645 38.460 -0.050 0.000 0.980 264 Y HN 0.222 nan 8.280 nan 0.000 0.493 265 F N 0.049 119.963 119.950 -0.061 0.000 2.373 265 F HA -0.262 4.268 4.527 0.005 0.000 0.300 265 F C 2.167 177.910 175.800 -0.096 0.000 1.080 265 F CA 1.424 59.370 58.000 -0.092 0.000 1.417 265 F CB -0.452 38.420 39.000 -0.214 0.000 1.070 265 F HN 0.191 nan 8.300 nan 0.000 0.546 266 M N -1.246 118.349 119.600 -0.008 0.000 2.191 266 M HA -0.102 4.381 4.480 0.005 0.000 0.262 266 M C 2.185 178.532 176.300 0.077 0.000 1.083 266 M CA 1.342 56.653 55.300 0.018 0.000 1.154 266 M CB -0.654 31.843 32.600 -0.171 0.000 1.344 266 M HN 0.044 nan 8.290 nan 0.000 0.431 267 L N 0.535 121.711 121.223 -0.077 0.000 2.131 267 L HA -0.171 4.172 4.340 0.005 0.000 0.210 267 L C 2.695 179.439 176.870 -0.211 0.000 1.092 267 L CA 1.090 55.853 54.840 -0.129 0.000 0.759 267 L CB -0.905 41.053 42.059 -0.169 0.000 0.903 267 L HN 0.386 nan 8.230 nan 0.000 0.435 268 R N 0.440 120.745 120.500 -0.326 0.000 2.170 268 R HA -0.177 4.166 4.340 0.005 0.000 0.242 268 R C 1.749 177.902 176.300 -0.245 0.000 1.145 268 R CA 1.842 57.727 56.100 -0.358 0.000 0.984 268 R CB -1.205 28.819 30.300 -0.460 0.000 0.869 268 R HN 0.423 nan 8.270 nan 0.000 0.455 269 T N -1.702 112.752 114.554 -0.167 0.000 3.188 269 T HA 0.279 4.632 4.350 0.005 0.000 0.250 269 T C 0.356 174.873 174.700 -0.305 0.000 1.077 269 T CA -0.505 61.476 62.100 -0.197 0.000 0.967 269 T CB 0.196 69.029 68.868 -0.058 0.000 1.006 269 T HN 0.008 nan 8.240 nan 0.000 0.552 270 V N 1.786 121.551 119.914 -0.248 0.000 2.532 270 V HA 0.447 4.570 4.120 0.005 0.000 0.295 270 V C -0.658 175.306 176.094 -0.217 0.000 1.041 270 V CA -1.250 60.929 62.300 -0.201 0.000 0.926 270 V CB 0.848 32.604 31.823 -0.112 0.000 0.992 270 V HN 0.360 nan 8.190 nan 0.000 0.457 271 Y N 2.146 122.509 120.300 0.106 0.000 2.308 271 Y HA 0.544 5.097 4.550 0.005 0.000 0.329 271 Y C 0.330 176.330 175.900 0.166 0.000 1.111 271 Y CA -0.338 57.825 58.100 0.105 0.000 1.179 271 Y CB 1.454 39.957 38.460 0.073 0.000 1.201 271 Y HN 0.629 nan 8.280 nan 0.000 0.483 272 C N 4.149 123.636 119.300 0.312 0.000 2.481 272 C HA 0.332 4.795 4.460 0.005 0.000 0.324 272 C C 0.981 176.080 174.990 0.183 0.000 1.170 272 C CA -0.864 58.314 59.018 0.267 0.000 1.361 272 C CB 0.477 28.419 27.740 0.337 0.000 1.977 272 C HN 0.935 nan 8.230 nan 0.000 0.459 273 N N 2.119 120.873 118.700 0.090 0.000 2.381 273 N HA -0.036 4.707 4.740 0.005 0.000 0.182 273 N C 0.693 176.186 175.510 -0.028 0.000 1.025 273 N CA 0.674 53.738 53.050 0.023 0.000 0.888 273 N CB 0.035 38.517 38.487 -0.009 0.000 0.965 273 N HN 0.690 nan 8.380 nan 0.000 0.438 274 K N 0.287 120.655 120.400 -0.054 0.000 2.234 274 K HA 0.061 4.384 4.320 0.005 0.000 0.251 274 K C -0.364 176.005 176.600 -0.385 0.000 1.011 274 K CA 0.347 56.466 56.287 -0.280 0.000 0.889 274 K CB 0.430 32.667 32.500 -0.439 0.000 1.011 274 K HN -0.025 nan 8.250 nan 0.000 0.505 275 T N 0.974 115.131 114.554 -0.662 0.000 2.885 275 T HA 0.589 4.942 4.350 0.005 0.000 0.285 275 T C -0.906 173.261 174.700 -0.888 0.000 1.019 275 T CA -0.693 61.110 62.100 -0.495 0.000 1.010 275 T CB 0.652 69.367 68.868 -0.256 0.000 1.022 275 T HN 0.327 nan 8.240 nan 0.000 0.466 276 F N 0.435 120.349 119.950 -0.060 0.000 2.601 276 F HA 0.465 4.995 4.527 0.005 0.000 0.309 276 F C -1.772 174.021 175.800 -0.012 0.000 1.089 276 F CA -2.211 55.762 58.000 -0.044 0.000 0.940 276 F CB 1.248 40.224 39.000 -0.041 0.000 1.273 276 F HN 0.372 nan 8.300 nan 0.000 0.450 277 P HA -0.033 nan 4.420 nan 0.000 0.215 277 P C 0.097 177.462 177.300 0.109 0.000 1.157 277 P CA 1.467 64.629 63.100 0.104 0.000 0.868 277 P CB 0.101 31.855 31.700 0.090 0.000 0.788 278 T N -6.849 107.785 114.554 0.134 0.000 2.742 278 T HA 0.342 4.695 4.350 0.005 0.000 0.282 278 T C 0.960 175.722 174.700 0.103 0.000 1.025 278 T CA -0.444 61.721 62.100 0.107 0.000 1.020 278 T CB 0.993 69.920 68.868 0.100 0.000 1.317 278 T HN -0.325 nan 8.240 nan 0.000 0.538 279 T N 0.100 114.699 114.554 0.075 0.000 2.809 279 T HA 0.040 4.393 4.350 0.005 0.000 0.260 279 T C 1.864 176.573 174.700 0.015 0.000 1.039 279 T CA 1.120 63.226 62.100 0.010 0.000 1.141 279 T CB -0.401 68.461 68.868 -0.010 0.000 0.869 279 T HN 0.691 nan 8.240 nan 0.000 0.437 280 K N 1.275 121.767 120.400 0.154 0.000 2.173 280 K HA -0.177 4.146 4.320 0.005 0.000 0.207 280 K C 2.322 179.023 176.600 0.168 0.000 1.046 280 K CA 1.448 57.895 56.287 0.265 0.000 0.929 280 K CB -0.304 32.355 32.500 0.265 0.000 0.720 280 K HN 0.299 nan 8.250 nan 0.000 0.453 281 A N 1.256 124.138 122.820 0.102 0.000 1.933 281 A HA -0.187 4.135 4.320 0.005 0.000 0.218 281 A C 2.054 179.547 177.584 -0.151 0.000 1.175 281 A CA 1.740 53.833 52.037 0.093 0.000 0.628 281 A CB -0.383 18.737 19.000 0.201 0.000 0.814 281 A HN 0.398 nan 8.150 nan 0.000 0.444 282 K N -0.488 119.678 120.400 -0.390 0.000 2.021 282 K HA -0.009 4.314 4.320 0.005 0.000 0.205 282 K C 1.888 178.263 176.600 -0.376 0.000 1.047 282 K CA 1.214 56.970 56.287 -0.885 0.000 0.943 282 K CB -0.301 31.811 32.500 -0.647 0.000 0.725 282 K HN 0.149 nan 8.250 nan 0.000 0.439 283 V N 2.388 122.150 119.914 -0.253 0.000 2.231 283 V HA -0.325 3.798 4.120 0.005 0.000 0.250 283 V C 2.421 178.514 176.094 -0.002 0.000 1.058 283 V CA 2.007 64.183 62.300 -0.208 0.000 1.022 283 V CB -0.417 31.138 31.823 -0.446 0.000 0.640 283 V HN 0.428 nan 8.190 nan 0.000 0.445 284 L N -1.475 119.844 121.223 0.161 0.000 2.129 284 L HA -0.246 4.097 4.340 0.005 0.000 0.212 284 L C 2.253 179.163 176.870 0.067 0.000 1.087 284 L CA 2.033 57.000 54.840 0.211 0.000 0.757 284 L CB -0.343 41.828 42.059 0.186 0.000 0.896 284 L HN 0.465 nan 8.230 nan 0.000 0.434 285 F N 0.106 119.984 119.950 -0.121 0.000 2.053 285 F HA -0.208 4.322 4.527 0.005 0.000 0.292 285 F C 2.153 177.925 175.800 -0.048 0.000 1.125 285 F CA 1.456 59.398 58.000 -0.097 0.000 1.193 285 F CB -0.340 38.495 39.000 -0.275 0.000 0.996 285 F HN -0.137 nan 8.300 nan 0.000 0.470 286 L N 0.382 121.632 121.223 0.044 0.000 1.941 286 L HA -0.369 3.973 4.340 0.005 0.000 0.224 286 L C 2.682 179.497 176.870 -0.092 0.000 1.081 286 L CA 2.196 57.036 54.840 0.001 0.000 0.784 286 L CB -1.429 40.632 42.059 0.004 0.000 0.894 286 L HN 0.343 nan 8.230 nan 0.000 0.436 287 Q N 0.169 119.930 119.800 -0.065 0.000 2.084 287 Q HA -0.400 3.943 4.340 0.005 0.000 0.215 287 Q C 2.201 178.110 176.000 -0.152 0.000 1.020 287 Q CA 2.805 58.548 55.803 -0.099 0.000 0.887 287 Q CB -0.415 28.253 28.738 -0.117 0.000 0.975 287 Q HN 0.508 nan 8.270 nan 0.000 0.413 288 Q N -0.479 119.208 119.800 -0.190 0.000 2.217 288 Q HA -0.237 4.106 4.340 0.005 0.000 0.209 288 Q C 2.040 177.954 176.000 -0.143 0.000 0.988 288 Q CA 1.956 57.649 55.803 -0.183 0.000 0.878 288 Q CB -0.263 28.352 28.738 -0.205 0.000 0.909 288 Q HN 0.453 nan 8.270 nan 0.000 0.424 289 S N -0.555 115.023 115.700 -0.204 0.000 2.348 289 S HA -0.036 4.437 4.470 0.005 0.000 0.219 289 S C 1.871 176.543 174.600 0.120 0.000 1.033 289 S CA 0.748 58.908 58.200 -0.066 0.000 0.974 289 S CB -0.233 62.920 63.200 -0.078 0.000 0.868 289 S HN 0.483 nan 8.310 nan 0.000 0.459 290 I N 0.616 121.198 120.570 0.020 0.000 2.127 290 I HA -0.171 4.002 4.170 0.005 0.000 0.241 290 I C 1.961 178.124 176.117 0.076 0.000 1.075 290 I CA 1.488 62.691 61.300 -0.161 0.000 1.334 290 I CB -0.495 37.387 38.000 -0.196 0.000 1.040 290 I HN 0.283 nan 8.210 nan 0.000 0.405 291 F N 0.820 120.706 119.950 -0.107 0.000 2.307 291 F HA -0.173 4.357 4.527 0.005 0.000 0.301 291 F C 2.594 178.370 175.800 -0.040 0.000 1.076 291 F CA 1.238 59.193 58.000 -0.075 0.000 1.383 291 F CB -0.648 38.320 39.000 -0.053 0.000 1.055 291 F HN -0.015 nan 8.300 nan 0.000 0.526 292 R N -0.627 119.977 120.500 0.174 0.000 2.055 292 R HA -0.137 4.206 4.340 0.005 0.000 0.226 292 R C 2.371 178.726 176.300 0.091 0.000 1.135 292 R CA 1.305 57.467 56.100 0.103 0.000 0.959 292 R CB -0.745 29.606 30.300 0.086 0.000 0.854 292 R HN 0.255 nan 8.270 nan 0.000 0.431 293 F N 1.196 121.158 119.950 0.020 0.000 2.126 293 F HA -0.183 4.347 4.527 0.005 0.000 0.299 293 F C 1.637 177.378 175.800 -0.098 0.000 1.096 293 F CA 1.518 59.533 58.000 0.025 0.000 1.255 293 F CB -0.027 39.093 39.000 0.199 0.000 0.997 293 F HN 0.023 nan 8.300 nan 0.000 0.479 294 L N 0.064 121.376 121.223 0.148 0.000 2.291 294 L HA -0.119 4.224 4.340 0.005 0.000 0.214 294 L C 0.375 176.965 176.870 -0.466 0.000 1.120 294 L CA 0.733 55.493 54.840 -0.133 0.000 0.799 294 L CB -0.516 41.463 42.059 -0.133 0.000 0.925 294 L HN 0.276 nan 8.230 nan 0.000 0.446 295 N N 0.044 118.584 118.700 -0.268 0.000 2.920 295 N HA -0.124 4.619 4.740 0.005 0.000 0.247 295 N C -0.516 174.933 175.510 -0.101 0.000 1.123 295 N CA 0.536 53.450 53.050 -0.226 0.000 0.711 295 N CB -1.548 36.725 38.487 -0.356 0.000 1.065 295 N HN 0.230 nan 8.380 nan 0.000 0.554 296 I N 1.259 121.795 120.570 -0.056 0.000 2.325 296 I HA 0.267 4.440 4.170 0.005 0.000 0.291 296 I C -1.459 174.738 176.117 0.134 0.000 1.019 296 I CA -1.531 59.771 61.300 0.002 0.000 1.302 296 I CB 0.763 38.587 38.000 -0.293 0.000 1.401 296 I HN -0.175 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 63.174 63.100 0.123 0.000 0.800 297 P CB 0.000 31.755 31.700 0.092 0.000 0.726