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 2qss_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 2.187 123.380 121.223 -0.050 0.000 2.416 2 L HA 0.620 4.933 4.340 -0.044 0.000 0.262 2 L C 0.318 177.159 176.870 -0.049 0.000 1.093 2 L CA 0.265 55.069 54.840 -0.061 0.000 0.801 2 L CB 1.181 43.186 42.059 -0.090 0.000 1.191 2 L HN 0.782 nan 8.230 nan 0.000 0.459 3 T N -1.604 112.921 114.554 -0.047 0.000 2.856 3 T HA 0.309 4.632 4.350 -0.044 0.000 0.306 3 T C 1.344 176.021 174.700 -0.039 0.000 1.062 3 T CA -0.056 62.021 62.100 -0.037 0.000 1.083 3 T CB 0.529 69.377 68.868 -0.033 0.000 0.984 3 T HN 0.654 nan 8.240 nan 0.000 0.542 4 A N 1.205 124.007 122.820 -0.030 0.000 1.903 4 A HA -0.164 4.130 4.320 -0.044 0.000 0.219 4 A C 2.367 179.934 177.584 -0.028 0.000 1.191 4 A CA 1.715 53.735 52.037 -0.028 0.000 0.638 4 A CB -0.910 18.078 19.000 -0.020 0.000 0.823 4 A HN 0.884 nan 8.150 nan 0.000 0.451 5 E N -0.310 119.874 120.200 -0.027 0.000 2.152 5 E HA -0.127 4.196 4.350 -0.044 0.000 0.192 5 E C 1.983 178.562 176.600 -0.035 0.000 0.983 5 E CA 1.157 57.542 56.400 -0.024 0.000 0.818 5 E CB -0.292 29.396 29.700 -0.020 0.000 0.758 5 E HN 0.793 nan 8.360 nan 0.000 0.467 6 E N 0.535 120.705 120.200 -0.050 0.000 2.072 6 E HA -0.141 4.183 4.350 -0.044 0.000 0.191 6 E C 2.057 178.602 176.600 -0.093 0.000 0.985 6 E CA 0.875 57.229 56.400 -0.076 0.000 0.801 6 E CB 0.013 29.660 29.700 -0.087 0.000 0.750 6 E HN 0.144 nan 8.360 nan 0.000 0.452 7 K N 0.654 121.006 120.400 -0.080 0.000 2.044 7 K HA -0.196 4.097 4.320 -0.044 0.000 0.210 7 K C 2.272 178.843 176.600 -0.050 0.000 1.049 7 K CA 1.294 57.533 56.287 -0.080 0.000 0.927 7 K CB -0.266 32.196 32.500 -0.062 0.000 0.713 7 K HN 0.067 nan 8.250 nan 0.000 0.443 8 A N 1.567 124.371 122.820 -0.027 0.000 1.908 8 A HA -0.168 4.125 4.320 -0.044 0.000 0.218 8 A C 2.399 179.999 177.584 0.026 0.000 1.181 8 A CA 2.017 54.055 52.037 0.002 0.000 0.627 8 A CB -0.712 18.290 19.000 0.003 0.000 0.818 8 A HN 0.376 nan 8.150 nan 0.000 0.445 9 A N -0.895 121.930 122.820 0.009 0.000 1.898 9 A HA 0.028 4.322 4.320 -0.044 0.000 0.216 9 A C 2.255 179.895 177.584 0.093 0.000 1.181 9 A CA 1.726 53.786 52.037 0.039 0.000 0.620 9 A CB -0.867 18.130 19.000 -0.006 0.000 0.819 9 A HN 0.377 nan 8.150 nan 0.000 0.442 10 V N -0.389 119.520 119.914 -0.009 0.000 2.358 10 V HA -0.191 3.902 4.120 -0.044 0.000 0.246 10 V C 2.769 178.991 176.094 0.214 0.000 1.047 10 V CA 2.435 64.712 62.300 -0.039 0.000 1.035 10 V CB -0.936 30.634 31.823 -0.422 0.000 0.658 10 V HN 0.622 nan 8.190 nan 0.000 0.452 11 T N 0.422 115.047 114.554 0.118 0.000 2.652 11 T HA -0.202 4.121 4.350 -0.044 0.000 0.267 11 T C 2.058 176.890 174.700 0.220 0.000 1.039 11 T CA 1.750 63.945 62.100 0.158 0.000 1.153 11 T CB -0.497 68.413 68.868 0.070 0.000 0.863 11 T HN 0.568 nan 8.240 nan 0.000 0.428 12 A N 0.812 123.740 122.820 0.180 0.000 1.908 12 A HA -0.090 4.203 4.320 -0.044 0.000 0.218 12 A C 2.064 179.772 177.584 0.207 0.000 1.181 12 A CA 1.676 53.811 52.037 0.163 0.000 0.627 12 A CB -0.997 18.086 19.000 0.139 0.000 0.818 12 A HN 0.538 nan 8.150 nan 0.000 0.445 13 F N -1.274 118.780 119.950 0.172 0.000 2.163 13 F HA -0.105 4.395 4.527 -0.045 0.000 0.297 13 F C 2.167 178.045 175.800 0.130 0.000 1.094 13 F CA 1.425 59.515 58.000 0.150 0.000 1.290 13 F CB -0.244 38.913 39.000 0.262 0.000 1.017 13 F HN 0.520 nan 8.300 nan 0.000 0.483 14 W N 1.630 123.008 121.300 0.130 0.000 2.392 14 W HA -0.124 4.509 4.660 -0.045 0.000 0.279 14 W C 2.090 178.531 176.519 -0.130 0.000 1.225 14 W CA 1.305 58.658 57.345 0.014 0.000 1.233 14 W CB -0.737 28.852 29.460 0.215 0.000 1.122 14 W HN 0.198 nan 8.180 nan 0.000 0.561 15 G N 1.027 109.819 108.800 -0.013 0.000 2.485 15 G HA2 -0.323 3.610 3.960 -0.044 0.000 0.221 15 G HA3 -0.323 3.610 3.960 -0.044 0.000 0.221 15 G C 1.501 176.264 174.900 -0.229 0.000 1.115 15 G CA 1.027 46.072 45.100 -0.091 0.000 0.751 15 G HN 0.306 nan 8.290 nan 0.000 0.567 16 K N -0.346 119.827 120.400 -0.379 0.000 2.361 16 K HA 0.189 4.482 4.320 -0.044 0.000 0.196 16 K C 0.425 176.851 176.600 -0.291 0.000 1.039 16 K CA -0.296 55.794 56.287 -0.329 0.000 1.001 16 K CB 0.589 32.847 32.500 -0.403 0.000 0.795 16 K HN 0.138 nan 8.250 nan 0.000 0.495 17 V N 3.313 122.890 119.914 -0.562 0.000 2.529 17 V HA -0.020 4.073 4.120 -0.044 0.000 0.292 17 V C 0.535 176.430 176.094 -0.332 0.000 1.028 17 V CA -0.115 61.896 62.300 -0.482 0.000 1.074 17 V CB 0.507 31.684 31.823 -1.077 0.000 0.958 17 V HN 0.104 nan 8.190 nan 0.000 0.481 18 K N 4.546 124.844 120.400 -0.170 0.000 2.336 18 K HA 0.070 4.363 4.320 -0.044 0.000 0.290 18 K C 1.196 177.704 176.600 -0.154 0.000 1.067 18 K CA 0.092 56.291 56.287 -0.147 0.000 0.962 18 K CB 1.027 33.459 32.500 -0.112 0.000 1.008 18 K HN 0.690 nan 8.250 nan 0.000 0.467 19 V N 0.827 120.657 119.914 -0.139 0.000 2.636 19 V HA -0.268 3.825 4.120 -0.044 0.000 0.258 19 V C 1.256 177.325 176.094 -0.042 0.000 1.092 19 V CA 1.695 63.944 62.300 -0.087 0.000 1.110 19 V CB -0.105 31.692 31.823 -0.043 0.000 0.685 19 V HN 0.533 nan 8.190 nan 0.000 0.481 20 D N -0.327 120.043 120.400 -0.049 0.000 2.429 20 D HA -0.049 4.564 4.640 -0.044 0.000 0.242 20 D C 2.167 178.447 176.300 -0.033 0.000 1.076 20 D CA 0.962 54.944 54.000 -0.030 0.000 0.955 20 D CB -0.091 40.691 40.800 -0.031 0.000 1.076 20 D HN 0.369 nan 8.370 nan 0.000 0.448 21 E N 1.251 121.420 120.200 -0.052 0.000 2.058 21 E HA -0.129 4.194 4.350 -0.044 0.000 0.194 21 E C 2.318 178.888 176.600 -0.049 0.000 0.997 21 E CA 0.588 56.956 56.400 -0.053 0.000 0.801 21 E CB -0.251 29.404 29.700 -0.075 0.000 0.746 21 E HN 0.000 nan 8.360 nan 0.000 0.450 22 V N 0.474 120.349 119.914 -0.065 0.000 2.332 22 V HA -0.253 3.841 4.120 -0.044 0.000 0.248 22 V C 2.448 178.529 176.094 -0.022 0.000 1.055 22 V CA 1.991 64.254 62.300 -0.061 0.000 1.038 22 V CB -1.028 30.738 31.823 -0.095 0.000 0.651 22 V HN 0.393 nan 8.190 nan 0.000 0.450 23 G N -0.126 108.679 108.800 0.008 0.000 2.421 23 G HA2 -0.168 3.766 3.960 -0.044 0.000 0.216 23 G HA3 -0.168 3.766 3.960 -0.044 0.000 0.216 23 G C 1.627 176.559 174.900 0.053 0.000 1.171 23 G CA 0.931 46.067 45.100 0.059 0.000 0.775 23 G HN 0.590 nan 8.290 nan 0.000 0.543 24 G N 0.167 108.986 108.800 0.031 0.000 2.408 24 G HA2 -0.146 3.788 3.960 -0.044 0.000 0.217 24 G HA3 -0.146 3.788 3.960 -0.044 0.000 0.217 24 G C 1.540 176.447 174.900 0.012 0.000 1.150 24 G CA 1.141 46.258 45.100 0.028 0.000 0.776 24 G HN 0.528 nan 8.290 nan 0.000 0.542 25 E N 0.387 120.583 120.200 -0.006 0.000 2.072 25 E HA -0.027 4.297 4.350 -0.044 0.000 0.191 25 E C 2.799 179.396 176.600 -0.005 0.000 0.985 25 E CA 0.884 57.274 56.400 -0.017 0.000 0.801 25 E CB -0.187 29.491 29.700 -0.037 0.000 0.750 25 E HN 0.328 nan 8.360 nan 0.000 0.452 26 A N 1.181 124.006 122.820 0.007 0.000 1.877 26 A HA -0.175 4.119 4.320 -0.044 0.000 0.216 26 A C 2.143 179.757 177.584 0.051 0.000 1.186 26 A CA 1.352 53.405 52.037 0.027 0.000 0.620 26 A CB -0.729 18.287 19.000 0.026 0.000 0.822 26 A HN 0.375 nan 8.150 nan 0.000 0.443 27 L N 0.174 121.434 121.223 0.061 0.000 2.046 27 L HA -0.013 4.300 4.340 -0.044 0.000 0.208 27 L C 2.382 179.247 176.870 -0.008 0.000 1.077 27 L CA 2.390 57.260 54.840 0.049 0.000 0.747 27 L CB -1.125 40.976 42.059 0.070 0.000 0.896 27 L HN 0.302 nan 8.230 nan 0.000 0.432 28 G N -0.864 107.931 108.800 -0.008 0.000 2.418 28 G HA2 -0.255 3.678 3.960 -0.044 0.000 0.217 28 G HA3 -0.255 3.678 3.960 -0.044 0.000 0.217 28 G C 1.763 176.643 174.900 -0.033 0.000 1.158 28 G CA 0.745 45.829 45.100 -0.025 0.000 0.771 28 G HN 0.394 nan 8.290 nan 0.000 0.545 29 R N -0.627 119.860 120.500 -0.022 0.000 2.096 29 R HA 0.038 4.351 4.340 -0.044 0.000 0.235 29 R C 2.491 178.769 176.300 -0.036 0.000 1.127 29 R CA 0.929 57.007 56.100 -0.037 0.000 0.968 29 R CB -0.473 29.813 30.300 -0.024 0.000 0.861 29 R HN 0.364 nan 8.270 nan 0.000 0.440 30 L N 1.120 122.363 121.223 0.033 0.000 2.012 30 L HA -0.182 4.132 4.340 -0.044 0.000 0.210 30 L C 1.952 178.829 176.870 0.012 0.000 1.073 30 L CA 1.695 56.603 54.840 0.113 0.000 0.748 30 L CB -0.235 41.901 42.059 0.129 0.000 0.891 30 L HN 0.130 nan 8.230 nan 0.000 0.431 31 L N -2.010 119.189 121.223 -0.040 0.000 2.141 31 L HA -0.163 4.150 4.340 -0.044 0.000 0.209 31 L C 2.301 179.115 176.870 -0.094 0.000 1.094 31 L CA 0.640 55.439 54.840 -0.068 0.000 0.763 31 L CB -0.562 41.450 42.059 -0.078 0.000 0.908 31 L HN 0.120 nan 8.230 nan 0.000 0.437 32 V N -1.101 118.751 119.914 -0.103 0.000 2.346 32 V HA -0.154 3.940 4.120 -0.044 0.000 0.244 32 V C 2.276 178.255 176.094 -0.192 0.000 1.037 32 V CA 1.152 63.383 62.300 -0.115 0.000 1.029 32 V CB 0.189 31.957 31.823 -0.091 0.000 0.663 32 V HN 0.157 nan 8.190 nan 0.000 0.454 33 V N -1.412 118.316 119.914 -0.310 0.000 2.591 33 V HA -0.092 4.002 4.120 -0.044 0.000 0.249 33 V C 0.688 176.318 176.094 -0.774 0.000 1.053 33 V CA 1.245 63.203 62.300 -0.571 0.000 1.068 33 V CB -0.513 30.840 31.823 -0.783 0.000 0.689 33 V HN 0.616 nan 8.190 nan 0.000 0.462 34 Y N -0.911 119.190 120.300 -0.331 0.000 2.658 34 Y HA 0.404 4.928 4.550 -0.043 0.000 0.362 34 Y C -1.983 173.408 175.900 -0.849 0.000 1.017 34 Y CA -2.941 54.663 58.100 -0.827 0.000 1.134 34 Y CB 0.414 38.236 38.460 -1.064 0.000 1.144 34 Y HN 0.178 nan 8.280 nan 0.000 0.655 35 P HA -0.173 nan 4.420 nan 0.000 0.221 35 P C 1.257 178.550 177.300 -0.011 0.000 1.145 35 P CA 1.537 64.579 63.100 -0.096 0.000 0.795 35 P CB -0.065 31.652 31.700 0.030 0.000 0.775 36 W N -0.021 121.363 121.300 0.139 0.000 2.421 36 W HA -0.122 4.517 4.660 -0.035 0.000 0.270 36 W C 1.541 178.155 176.519 0.158 0.000 1.233 36 W CA 1.482 58.891 57.345 0.107 0.000 1.226 36 W CB -2.472 27.043 29.460 0.092 0.000 1.121 36 W HN -0.063 nan 8.180 nan 0.000 0.579 37 T N -1.606 112.843 114.554 -0.174 0.000 3.007 37 T HA -0.178 4.145 4.350 -0.044 0.000 0.270 37 T C 1.546 176.465 174.700 0.365 0.000 1.107 37 T CA 1.486 63.705 62.100 0.199 0.000 1.118 37 T CB -0.594 68.309 68.868 0.059 0.000 0.889 37 T HN 0.476 nan 8.240 nan 0.000 0.506 38 Q N 0.470 120.381 119.800 0.185 0.000 2.291 38 Q HA -0.033 4.281 4.340 -0.044 0.000 0.206 38 Q C 2.447 178.524 176.000 0.127 0.000 0.976 38 Q CA 0.858 56.777 55.803 0.192 0.000 0.875 38 Q CB -0.274 28.519 28.738 0.091 0.000 0.927 38 Q HN 0.557 nan 8.270 nan 0.000 0.450 39 R N 0.151 120.655 120.500 0.006 0.000 2.159 39 R HA -0.137 4.176 4.340 -0.044 0.000 0.237 39 R C 1.174 177.260 176.300 -0.358 0.000 1.131 39 R CA 1.119 57.092 56.100 -0.212 0.000 0.982 39 R CB -0.013 30.070 30.300 -0.363 0.000 0.868 39 R HN 0.234 nan 8.270 nan 0.000 0.453 40 F N -1.373 118.488 119.950 -0.148 0.000 2.780 40 F HA 0.075 4.570 4.527 -0.053 0.000 0.299 40 F C 0.369 175.659 175.800 -0.850 0.000 1.146 40 F CA 0.285 57.988 58.000 -0.495 0.000 1.428 40 F CB 0.463 39.065 39.000 -0.662 0.000 1.115 40 F HN -0.076 nan 8.300 nan 0.000 0.583 41 F N -0.525 119.341 119.950 -0.140 0.000 2.841 41 F HA 0.231 4.734 4.527 -0.040 0.000 0.358 41 F C 1.184 176.879 175.800 -0.175 0.000 1.261 41 F CA -0.755 56.991 58.000 -0.423 0.000 1.233 41 F CB -0.468 38.109 39.000 -0.706 0.000 1.008 41 F HN -0.092 nan 8.300 nan 0.000 0.507 42 E N 0.093 120.307 120.200 0.024 0.000 2.209 42 E HA -0.184 4.139 4.350 -0.044 0.000 0.196 42 E C 2.096 178.775 176.600 0.133 0.000 0.993 42 E CA 1.593 58.032 56.400 0.066 0.000 0.819 42 E CB -0.029 29.679 29.700 0.015 0.000 0.745 42 E HN 0.387 nan 8.360 nan 0.000 0.477 43 S N -0.117 115.696 115.700 0.188 0.000 2.603 43 S HA 0.001 4.444 4.470 -0.044 0.000 0.220 43 S C 1.174 176.012 174.600 0.396 0.000 0.967 43 S CA -0.044 58.306 58.200 0.251 0.000 0.920 43 S CB -0.118 63.217 63.200 0.226 0.000 0.773 43 S HN 0.069 nan 8.310 nan 0.000 0.529 44 F N 2.854 122.862 119.950 0.098 0.000 2.811 44 F HA 0.393 4.896 4.527 -0.040 0.000 0.301 44 F C 1.915 177.745 175.800 0.050 0.000 1.151 44 F CA -0.464 57.584 58.000 0.080 0.000 1.412 44 F CB -0.682 38.375 39.000 0.095 0.000 1.113 44 F HN 0.484 nan 8.300 nan 0.000 0.579 45 G N 0.102 109.023 108.800 0.202 0.000 2.498 45 G HA2 -0.290 3.643 3.960 -0.044 0.000 0.245 45 G HA3 -0.290 3.643 3.960 -0.044 0.000 0.245 45 G C -0.534 174.430 174.900 0.106 0.000 1.204 45 G CA -0.224 44.944 45.100 0.113 0.000 0.933 45 G HN 0.190 nan 8.290 nan 0.000 0.574 46 D N 1.305 121.748 120.400 0.072 0.000 2.346 46 D HA 0.421 5.035 4.640 -0.044 0.000 0.260 46 D C 1.231 177.567 176.300 0.061 0.000 1.252 46 D CA 0.088 54.121 54.000 0.057 0.000 0.895 46 D CB 0.068 40.889 40.800 0.036 0.000 1.097 46 D HN 0.445 nan 8.370 nan 0.000 0.489 47 L N 2.866 124.125 121.223 0.060 0.000 3.168 47 L HA 0.082 4.396 4.340 -0.044 0.000 0.277 47 L C 1.751 178.640 176.870 0.032 0.000 1.245 47 L CA -0.156 54.713 54.840 0.050 0.000 1.035 47 L CB 0.230 42.327 42.059 0.064 0.000 1.399 47 L HN 0.296 nan 8.230 nan 0.000 0.580 48 S N -1.687 114.030 115.700 0.028 0.000 2.496 48 S HA 0.012 4.456 4.470 -0.044 0.000 0.224 48 S C 1.008 175.615 174.600 0.013 0.000 0.996 48 S CA 0.484 58.697 58.200 0.021 0.000 0.927 48 S CB -0.286 62.927 63.200 0.021 0.000 0.774 48 S HN 0.471 nan 8.310 nan 0.000 0.524 49 T N -3.330 111.229 114.554 0.008 0.000 2.901 49 T HA 0.812 5.135 4.350 -0.044 0.000 0.293 49 T C 1.037 175.734 174.700 -0.005 0.000 1.084 49 T CA -0.366 61.734 62.100 0.001 0.000 1.008 49 T CB 1.412 70.280 68.868 0.000 0.000 1.170 49 T HN 0.093 nan 8.240 nan 0.000 0.509 50 A N 0.916 123.728 122.820 -0.013 0.000 1.908 50 A HA -0.056 4.237 4.320 -0.044 0.000 0.218 50 A C 1.887 179.461 177.584 -0.016 0.000 1.181 50 A CA 1.994 54.019 52.037 -0.021 0.000 0.627 50 A CB -1.168 17.815 19.000 -0.027 0.000 0.818 50 A HN 0.890 nan 8.150 nan 0.000 0.445 51 D N -0.071 120.322 120.400 -0.012 0.000 2.117 51 D HA -0.038 4.576 4.640 -0.044 0.000 0.197 51 D C 2.277 178.573 176.300 -0.006 0.000 0.987 51 D CA 1.532 55.526 54.000 -0.011 0.000 0.829 51 D CB -0.462 40.332 40.800 -0.009 0.000 0.961 51 D HN 0.411 nan 8.370 nan 0.000 0.460 52 A N 0.539 123.359 122.820 -0.001 0.000 1.883 52 A HA -0.158 4.135 4.320 -0.044 0.000 0.217 52 A C 2.543 180.133 177.584 0.010 0.000 1.186 52 A CA 1.443 53.484 52.037 0.006 0.000 0.624 52 A CB -0.837 18.171 19.000 0.013 0.000 0.822 52 A HN 0.145 nan 8.150 nan 0.000 0.444 53 V N 0.057 119.975 119.914 0.006 0.000 2.255 53 V HA -0.307 3.786 4.120 -0.044 0.000 0.247 53 V C 2.678 178.773 176.094 0.001 0.000 1.051 53 V CA 2.146 64.449 62.300 0.006 0.000 1.018 53 V CB -0.685 31.131 31.823 -0.011 0.000 0.641 53 V HN 0.520 nan 8.190 nan 0.000 0.445 54 M N -0.044 119.551 119.600 -0.008 0.000 2.296 54 M HA -0.067 4.386 4.480 -0.044 0.000 0.265 54 M C 1.550 177.845 176.300 -0.009 0.000 1.064 54 M CA 1.364 56.656 55.300 -0.012 0.000 1.109 54 M CB -1.275 31.313 32.600 -0.020 0.000 1.396 54 M HN 0.402 nan 8.290 nan 0.000 0.430 55 N N 0.486 119.182 118.700 -0.007 0.000 2.236 55 N HA 0.007 4.720 4.740 -0.044 0.000 0.196 55 N C 0.177 175.684 175.510 -0.005 0.000 1.114 55 N CA -0.012 53.033 53.050 -0.008 0.000 0.859 55 N CB 0.122 38.603 38.487 -0.010 0.000 0.982 55 N HN 0.284 nan 8.380 nan 0.000 0.493 56 N N 3.029 121.730 118.700 0.002 0.000 2.431 56 N HA 0.042 4.755 4.740 -0.044 0.000 0.265 56 N C -1.476 174.025 175.510 -0.015 0.000 1.184 56 N CA -1.292 51.760 53.050 0.003 0.000 0.943 56 N CB 1.417 39.923 38.487 0.031 0.000 1.080 56 N HN 0.059 nan 8.380 nan 0.000 0.477 57 P HA -0.127 nan 4.420 nan 0.000 0.220 57 P C 0.683 177.932 177.300 -0.085 0.000 1.148 57 P CA 1.300 64.372 63.100 -0.047 0.000 0.803 57 P CB 0.514 32.185 31.700 -0.048 0.000 0.782 58 K N -0.409 119.896 120.400 -0.158 0.000 2.103 58 K HA -0.024 4.270 4.320 -0.044 0.000 0.204 58 K C 2.108 178.564 176.600 -0.240 0.000 1.052 58 K CA 0.838 56.901 56.287 -0.374 0.000 0.945 58 K CB -0.468 31.591 32.500 -0.735 0.000 0.722 58 K HN -0.023 nan 8.250 nan 0.000 0.443 59 V N 1.507 121.419 119.914 -0.003 0.000 2.307 59 V HA -0.247 3.846 4.120 -0.044 0.000 0.245 59 V C 2.241 178.394 176.094 0.099 0.000 1.045 59 V CA 1.685 64.070 62.300 0.141 0.000 1.024 59 V CB -0.318 31.558 31.823 0.089 0.000 0.651 59 V HN 0.225 nan 8.190 nan 0.000 0.449 60 K N 0.731 121.153 120.400 0.037 0.000 2.032 60 K HA -0.141 4.152 4.320 -0.044 0.000 0.209 60 K C 2.117 178.742 176.600 0.041 0.000 1.048 60 K CA 1.792 58.096 56.287 0.028 0.000 0.927 60 K CB -0.695 31.806 32.500 0.002 0.000 0.712 60 K HN 0.403 nan 8.250 nan 0.000 0.441 61 A N -0.502 122.333 122.820 0.025 0.000 1.902 61 A HA -0.202 4.091 4.320 -0.044 0.000 0.217 61 A C 2.102 179.742 177.584 0.094 0.000 1.181 61 A CA 2.042 54.098 52.037 0.031 0.000 0.623 61 A CB -0.943 18.050 19.000 -0.010 0.000 0.818 61 A HN 0.583 nan 8.150 nan 0.000 0.443 62 H N -0.516 118.593 119.070 0.065 0.000 2.389 62 H HA 0.025 4.554 4.556 -0.044 0.000 0.299 62 H C 2.177 177.609 175.328 0.174 0.000 1.081 62 H CA 1.612 57.771 56.048 0.185 0.000 1.345 62 H CB -0.444 29.563 29.762 0.408 0.000 1.393 62 H HN 0.368 nan 8.280 nan 0.000 0.520 63 G N 0.480 109.383 108.800 0.172 0.000 2.442 63 G HA2 -0.324 3.609 3.960 -0.044 0.000 0.219 63 G HA3 -0.324 3.609 3.960 -0.044 0.000 0.219 63 G C 1.695 176.640 174.900 0.076 0.000 1.141 63 G CA 0.806 45.974 45.100 0.114 0.000 0.763 63 G HN 0.396 nan 8.290 nan 0.000 0.554 64 K N 0.520 120.953 120.400 0.054 0.000 2.063 64 K HA -0.121 4.172 4.320 -0.044 0.000 0.208 64 K C 2.529 179.158 176.600 0.048 0.000 1.048 64 K CA 1.463 57.778 56.287 0.047 0.000 0.928 64 K CB -0.170 32.348 32.500 0.031 0.000 0.713 64 K HN 0.241 nan 8.250 nan 0.000 0.442 65 K N 0.104 120.500 120.400 -0.006 0.000 2.026 65 K HA -0.123 4.170 4.320 -0.044 0.000 0.208 65 K C 2.040 178.648 176.600 0.013 0.000 1.048 65 K CA 1.560 57.828 56.287 -0.031 0.000 0.929 65 K CB -0.107 32.310 32.500 -0.138 0.000 0.713 65 K HN -0.018 nan 8.250 nan 0.000 0.439 66 V N 1.605 121.524 119.914 0.009 0.000 2.295 66 V HA -0.242 3.851 4.120 -0.044 0.000 0.246 66 V C 2.214 178.515 176.094 0.344 0.000 1.049 66 V CA 1.560 63.956 62.300 0.160 0.000 1.024 66 V CB -0.435 31.523 31.823 0.226 0.000 0.648 66 V HN 0.250 nan 8.190 nan 0.000 0.447 67 L N 0.262 121.678 121.223 0.321 0.000 2.046 67 L HA -0.178 4.136 4.340 -0.044 0.000 0.208 67 L C 2.111 179.226 176.870 0.407 0.000 1.077 67 L CA 2.036 57.121 54.840 0.409 0.000 0.747 67 L CB -0.728 41.474 42.059 0.238 0.000 0.896 67 L HN 0.283 nan 8.230 nan 0.000 0.432 68 D N -1.253 119.295 120.400 0.247 0.000 2.182 68 D HA -0.187 4.427 4.640 -0.044 0.000 0.201 68 D C 2.355 178.772 176.300 0.195 0.000 0.986 68 D CA 1.366 55.488 54.000 0.203 0.000 0.847 68 D CB -0.043 40.825 40.800 0.113 0.000 0.942 68 D HN 0.376 nan 8.370 nan 0.000 0.467 69 S N -0.891 114.915 115.700 0.176 0.000 2.355 69 S HA -0.115 4.328 4.470 -0.044 0.000 0.222 69 S C 1.856 176.556 174.600 0.167 0.000 1.031 69 S CA 0.580 58.839 58.200 0.099 0.000 0.993 69 S CB -0.338 62.910 63.200 0.078 0.000 0.859 69 S HN 0.092 nan 8.310 nan 0.000 0.453 70 F N 1.994 122.094 119.950 0.249 0.000 2.095 70 F HA -0.085 4.415 4.527 -0.045 0.000 0.298 70 F C 2.924 178.763 175.800 0.066 0.000 1.104 70 F CA 1.601 59.717 58.000 0.192 0.000 1.232 70 F CB -0.876 38.240 39.000 0.193 0.000 0.987 70 F HN 0.159 nan 8.300 nan 0.000 0.475 71 S N -0.258 115.709 115.700 0.444 0.000 2.383 71 S HA -0.267 4.176 4.470 -0.044 0.000 0.229 71 S C 1.812 176.514 174.600 0.170 0.000 1.030 71 S CA 1.569 60.016 58.200 0.411 0.000 1.002 71 S CB -0.591 62.970 63.200 0.602 0.000 0.829 71 S HN 0.400 nan 8.310 nan 0.000 0.467 72 N N 1.204 119.988 118.700 0.139 0.000 2.106 72 N HA -0.050 4.664 4.740 -0.044 0.000 0.188 72 N C 1.822 177.378 175.510 0.078 0.000 1.029 72 N CA 1.593 54.687 53.050 0.073 0.000 0.848 72 N CB -0.839 37.641 38.487 -0.012 0.000 1.007 72 N HN 0.327 nan 8.380 nan 0.000 0.423 73 G N 0.416 109.253 108.800 0.061 0.000 2.442 73 G HA2 -0.229 3.705 3.960 -0.044 0.000 0.219 73 G HA3 -0.229 3.705 3.960 -0.044 0.000 0.219 73 G C 1.372 176.311 174.900 0.065 0.000 1.141 73 G CA 0.785 45.982 45.100 0.161 0.000 0.763 73 G HN 0.245 nan 8.290 nan 0.000 0.554 74 M N 0.296 119.861 119.600 -0.057 0.000 2.346 74 M HA -0.005 4.449 4.480 -0.044 0.000 0.263 74 M C 2.045 178.260 176.300 -0.143 0.000 1.064 74 M CA 1.080 56.269 55.300 -0.185 0.000 1.083 74 M CB -0.525 31.812 32.600 -0.438 0.000 1.399 74 M HN 0.249 nan 8.290 nan 0.000 0.435 75 K N -1.027 119.280 120.400 -0.155 0.000 2.393 75 K HA 0.019 4.312 4.320 -0.044 0.000 0.193 75 K C 0.279 176.544 176.600 -0.559 0.000 1.026 75 K CA 0.448 56.535 56.287 -0.333 0.000 1.064 75 K CB 0.397 32.664 32.500 -0.388 0.000 0.833 75 K HN 0.433 nan 8.250 nan 0.000 0.521 76 H N 0.275 119.319 119.070 -0.044 0.000 2.676 76 H HA 0.152 4.682 4.556 -0.044 0.000 0.238 76 H C 0.985 176.297 175.328 -0.027 0.000 1.276 76 H CA -0.134 55.889 56.048 -0.042 0.000 0.983 76 H CB 0.306 30.029 29.762 -0.065 0.000 2.000 76 H HN 0.009 nan 8.280 nan 0.000 0.584 77 L N -0.215 121.022 121.223 0.023 0.000 2.191 77 L HA -0.127 4.186 4.340 -0.044 0.000 0.212 77 L C 1.251 178.128 176.870 0.010 0.000 1.103 77 L CA 1.172 56.016 54.840 0.006 0.000 0.769 77 L CB 0.070 42.103 42.059 -0.045 0.000 0.908 77 L HN 0.097 nan 8.230 nan 0.000 0.438 78 D N -0.958 119.449 120.400 0.013 0.000 2.349 78 D HA -0.043 4.570 4.640 -0.044 0.000 0.224 78 D C 0.219 176.527 176.300 0.014 0.000 1.029 78 D CA 0.747 54.751 54.000 0.007 0.000 0.879 78 D CB 0.138 40.938 40.800 0.000 0.000 0.906 78 D HN 0.135 nan 8.370 nan 0.000 0.528 79 D N -0.316 120.104 120.400 0.033 0.000 3.060 79 D HA 0.129 4.743 4.640 -0.044 0.000 0.326 79 D C 1.199 177.512 176.300 0.022 0.000 1.253 79 D CA -0.153 53.854 54.000 0.012 0.000 0.737 79 D CB -0.086 40.711 40.800 -0.005 0.000 1.260 79 D HN -0.083 nan 8.370 nan 0.000 0.542 80 L N 0.330 121.585 121.223 0.054 0.000 2.083 80 L HA -0.143 4.170 4.340 -0.044 0.000 0.209 80 L C 2.157 179.101 176.870 0.123 0.000 1.083 80 L CA 0.799 55.722 54.840 0.139 0.000 0.752 80 L CB -0.207 41.921 42.059 0.116 0.000 0.899 80 L HN 0.102 nan 8.230 nan 0.000 0.433 81 K N 0.362 120.765 120.400 0.005 0.000 2.020 81 K HA -0.136 4.158 4.320 -0.044 0.000 0.212 81 K C 2.083 178.641 176.600 -0.071 0.000 1.050 81 K CA 1.671 57.916 56.287 -0.070 0.000 0.929 81 K CB -1.322 31.064 32.500 -0.189 0.000 0.714 81 K HN 0.364 nan 8.250 nan 0.000 0.443 82 G N 0.577 109.324 108.800 -0.088 0.000 2.408 82 G HA2 -0.204 3.729 3.960 -0.044 0.000 0.217 82 G HA3 -0.204 3.729 3.960 -0.044 0.000 0.217 82 G C 1.536 176.341 174.900 -0.158 0.000 1.150 82 G CA 1.280 46.314 45.100 -0.110 0.000 0.776 82 G HN 0.297 nan 8.290 nan 0.000 0.542 83 T N 0.908 115.339 114.554 -0.204 0.000 2.759 83 T HA -0.075 4.249 4.350 -0.044 0.000 0.269 83 T C 1.341 175.729 174.700 -0.521 0.000 1.042 83 T CA 0.764 62.629 62.100 -0.392 0.000 1.140 83 T CB -0.271 68.352 68.868 -0.408 0.000 0.864 83 T HN 0.235 nan 8.240 nan 0.000 0.455 84 F N 0.816 120.669 119.950 -0.162 0.000 2.713 84 F HA 0.538 5.039 4.527 -0.044 0.000 0.294 84 F C 1.729 177.442 175.800 -0.146 0.000 1.152 84 F CA -0.802 57.092 58.000 -0.177 0.000 1.385 84 F CB -0.556 38.304 39.000 -0.234 0.000 0.981 84 F HN 0.091 nan 8.300 nan 0.000 0.514 85 A N 0.771 123.563 122.820 -0.046 0.000 1.828 85 A HA -0.081 4.213 4.320 -0.044 0.000 0.215 85 A C 2.467 180.035 177.584 -0.027 0.000 1.203 85 A CA 1.757 53.775 52.037 -0.032 0.000 0.614 85 A CB -1.152 17.816 19.000 -0.055 0.000 0.844 85 A HN 0.340 nan 8.150 nan 0.000 0.445 86 A N -1.466 121.326 122.820 -0.046 0.000 2.070 86 A HA 0.034 4.328 4.320 -0.044 0.000 0.220 86 A C 1.981 179.566 177.584 0.001 0.000 1.159 86 A CA 1.615 53.634 52.037 -0.030 0.000 0.656 86 A CB -0.440 18.536 19.000 -0.039 0.000 0.800 86 A HN 0.395 nan 8.150 nan 0.000 0.453 87 L N -0.826 120.411 121.223 0.024 0.000 2.072 87 L HA -0.027 4.286 4.340 -0.044 0.000 0.205 87 L C 2.769 179.705 176.870 0.110 0.000 1.079 87 L CA 2.089 57.001 54.840 0.119 0.000 0.752 87 L CB -1.151 40.983 42.059 0.124 0.000 0.906 87 L HN 0.417 nan 8.230 nan 0.000 0.436 88 S N -0.450 115.248 115.700 -0.003 0.000 2.382 88 S HA -0.200 4.243 4.470 -0.044 0.000 0.228 88 S C 1.860 176.412 174.600 -0.080 0.000 1.027 88 S CA 1.449 59.604 58.200 -0.076 0.000 0.991 88 S CB -0.061 63.101 63.200 -0.063 0.000 0.823 88 S HN 0.681 nan 8.310 nan 0.000 0.469 89 E N 0.620 120.785 120.200 -0.058 0.000 2.107 89 E HA -0.114 4.210 4.350 -0.044 0.000 0.191 89 E C 2.198 178.743 176.600 -0.091 0.000 0.982 89 E CA 1.116 57.464 56.400 -0.087 0.000 0.809 89 E CB -0.609 29.054 29.700 -0.061 0.000 0.756 89 E HN 0.497 nan 8.360 nan 0.000 0.459 90 L N 1.243 122.436 121.223 -0.049 0.000 1.970 90 L HA -0.193 4.120 4.340 -0.044 0.000 0.212 90 L C 2.236 179.032 176.870 -0.124 0.000 1.071 90 L CA 2.218 57.007 54.840 -0.086 0.000 0.751 90 L CB -0.563 41.451 42.059 -0.074 0.000 0.889 90 L HN 0.081 nan 8.230 nan 0.000 0.432 91 H N -1.810 117.209 119.070 -0.085 0.000 2.423 91 H HA -0.077 4.451 4.556 -0.047 0.000 0.297 91 H C 2.116 177.415 175.328 -0.048 0.000 1.075 91 H CA 1.762 57.797 56.048 -0.022 0.000 1.342 91 H CB -0.240 29.557 29.762 0.057 0.000 1.395 91 H HN 0.439 nan 8.280 nan 0.000 0.530 92 C N -0.492 118.745 119.300 -0.105 0.000 2.684 92 C HA 0.009 4.442 4.460 -0.044 0.000 0.283 92 C C 2.146 176.884 174.990 -0.420 0.000 1.346 92 C CA 0.289 59.036 59.018 -0.451 0.000 1.707 92 C CB -0.013 27.164 27.740 -0.938 0.000 2.137 92 C HN 0.582 nan 8.230 nan 0.000 0.544 93 D N 0.685 120.879 120.400 -0.343 0.000 2.289 93 D HA -0.031 4.583 4.640 -0.044 0.000 0.207 93 D C 1.894 177.956 176.300 -0.397 0.000 0.966 93 D CA 0.988 54.814 54.000 -0.289 0.000 0.868 93 D CB -0.069 40.642 40.800 -0.149 0.000 0.943 93 D HN 0.547 nan 8.370 nan 0.000 0.514 94 K N -0.342 119.843 120.400 -0.358 0.000 2.240 94 K HA 0.227 4.520 4.320 -0.044 0.000 0.202 94 K C 2.015 178.446 176.600 -0.282 0.000 1.053 94 K CA 0.123 56.253 56.287 -0.262 0.000 0.973 94 K CB 0.518 32.936 32.500 -0.136 0.000 0.924 94 K HN -0.037 nan 8.250 nan 0.000 0.477 95 L N 0.220 121.295 121.223 -0.247 0.000 2.416 95 L HA 0.110 4.423 4.340 -0.044 0.000 0.216 95 L C -0.209 176.753 176.870 0.153 0.000 1.098 95 L CA 0.069 54.883 54.840 -0.042 0.000 0.840 95 L CB -0.247 41.747 42.059 -0.108 0.000 0.981 95 L HN 0.371 nan 8.230 nan 0.000 0.462 96 H N -0.726 118.446 119.070 0.171 0.000 2.713 96 H HA -0.110 4.436 4.556 -0.017 0.000 0.311 96 H C -0.091 175.416 175.328 0.297 0.000 1.175 96 H CA 0.099 56.307 56.048 0.266 0.000 1.143 96 H CB -2.107 27.787 29.762 0.221 0.000 1.434 96 H HN 0.070 nan 8.280 nan 0.000 0.418 97 V N 1.274 121.303 119.914 0.192 0.000 2.508 97 V HA -0.012 4.081 4.120 -0.044 0.000 0.281 97 V C 1.300 177.378 176.094 -0.026 0.000 1.041 97 V CA -0.145 62.084 62.300 -0.119 0.000 1.016 97 V CB 1.628 33.213 31.823 -0.397 0.000 0.984 97 V HN 0.343 nan 8.190 nan 0.000 0.478 98 D N 6.889 127.265 120.400 -0.040 0.000 2.458 98 D HA 0.064 4.678 4.640 -0.044 0.000 0.243 98 D C -1.598 174.426 176.300 -0.459 0.000 1.146 98 D CA -1.249 52.637 54.000 -0.190 0.000 0.877 98 D CB 2.016 42.749 40.800 -0.113 0.000 1.176 98 D HN 0.275 nan 8.370 nan 0.000 0.461 99 P HA -0.106 nan 4.420 nan 0.000 0.225 99 P C 0.930 177.994 177.300 -0.392 0.000 1.148 99 P CA 0.668 63.368 63.100 -0.665 0.000 0.779 99 P CB 0.295 31.947 31.700 -0.080 0.000 0.780 100 E N 0.670 120.729 120.200 -0.235 0.000 2.130 100 E HA -0.205 4.119 4.350 -0.044 0.000 0.196 100 E C 1.701 178.239 176.600 -0.105 0.000 0.998 100 E CA 1.422 57.754 56.400 -0.112 0.000 0.806 100 E CB -0.867 28.786 29.700 -0.079 0.000 0.738 100 E HN 0.160 nan 8.360 nan 0.000 0.459 101 N N -0.437 118.154 118.700 -0.181 0.000 2.396 101 N HA -0.111 4.603 4.740 -0.044 0.000 0.180 101 N C 1.302 176.815 175.510 0.004 0.000 1.028 101 N CA 0.824 53.827 53.050 -0.078 0.000 0.893 101 N CB -0.228 38.245 38.487 -0.025 0.000 0.967 101 N HN 0.231 nan 8.380 nan 0.000 0.440 102 F N 1.879 121.840 119.950 0.019 0.000 2.134 102 F HA -0.057 4.447 4.527 -0.038 0.000 0.299 102 F C 2.266 178.081 175.800 0.024 0.000 1.097 102 F CA 0.690 58.688 58.000 -0.005 0.000 1.264 102 F CB -0.702 38.266 39.000 -0.053 0.000 1.001 102 F HN -0.042 nan 8.300 nan 0.000 0.479 103 K N 0.266 120.771 120.400 0.176 0.000 2.057 103 K HA -0.095 4.199 4.320 -0.044 0.000 0.206 103 K C 2.120 178.770 176.600 0.084 0.000 1.050 103 K CA 1.100 57.457 56.287 0.117 0.000 0.935 103 K CB -0.436 32.107 32.500 0.073 0.000 0.715 103 K HN 0.232 nan 8.250 nan 0.000 0.439 104 L N 0.470 121.704 121.223 0.017 0.000 2.046 104 L HA -0.182 4.132 4.340 -0.044 0.000 0.208 104 L C 2.361 179.261 176.870 0.050 0.000 1.077 104 L CA 0.576 55.371 54.840 -0.075 0.000 0.747 104 L CB -0.419 41.412 42.059 -0.381 0.000 0.896 104 L HN 0.171 nan 8.230 nan 0.000 0.432 105 L N 0.388 121.680 121.223 0.114 0.000 2.046 105 L HA -0.064 4.249 4.340 -0.044 0.000 0.208 105 L C 2.382 179.359 176.870 0.178 0.000 1.077 105 L CA 2.060 57.008 54.840 0.180 0.000 0.747 105 L CB -1.203 41.005 42.059 0.249 0.000 0.896 105 L HN 0.148 nan 8.230 nan 0.000 0.432 106 G N -0.710 108.217 108.800 0.212 0.000 2.476 106 G HA2 -0.363 3.570 3.960 -0.044 0.000 0.218 106 G HA3 -0.363 3.570 3.960 -0.044 0.000 0.218 106 G C 1.479 176.442 174.900 0.105 0.000 1.164 106 G CA 1.190 46.399 45.100 0.181 0.000 0.768 106 G HN 0.588 nan 8.290 nan 0.000 0.560 107 N N -0.236 118.535 118.700 0.118 0.000 2.188 107 N HA -0.071 4.642 4.740 -0.044 0.000 0.184 107 N C 2.283 177.862 175.510 0.115 0.000 1.018 107 N CA 0.810 53.930 53.050 0.118 0.000 0.858 107 N CB -0.039 38.521 38.487 0.122 0.000 0.989 107 N HN 0.182 nan 8.380 nan 0.000 0.426 108 V N 1.751 121.744 119.914 0.131 0.000 2.287 108 V HA -0.223 3.870 4.120 -0.044 0.000 0.248 108 V C 2.286 178.405 176.094 0.041 0.000 1.053 108 V CA 1.307 63.675 62.300 0.113 0.000 1.027 108 V CB -0.571 31.343 31.823 0.152 0.000 0.646 108 V HN 0.317 nan 8.190 nan 0.000 0.447 109 L N 0.174 121.398 121.223 0.002 0.000 2.043 109 L HA -0.151 4.163 4.340 -0.044 0.000 0.212 109 L C 2.349 179.172 176.870 -0.078 0.000 1.075 109 L CA 1.970 56.759 54.840 -0.085 0.000 0.752 109 L CB -0.615 41.289 42.059 -0.258 0.000 0.891 109 L HN 0.131 nan 8.230 nan 0.000 0.432 110 V N -1.086 118.823 119.914 -0.008 0.000 2.343 110 V HA -0.282 3.811 4.120 -0.044 0.000 0.247 110 V C 2.538 178.648 176.094 0.027 0.000 1.051 110 V CA 1.667 63.998 62.300 0.053 0.000 1.036 110 V CB -0.561 31.376 31.823 0.190 0.000 0.654 110 V HN 0.384 nan 8.190 nan 0.000 0.451 111 V N -0.360 119.583 119.914 0.048 0.000 2.407 111 V HA -0.222 3.871 4.120 -0.044 0.000 0.248 111 V C 2.403 178.484 176.094 -0.023 0.000 1.055 111 V CA 1.881 64.205 62.300 0.041 0.000 1.049 111 V CB -0.384 31.471 31.823 0.052 0.000 0.662 111 V HN 0.418 nan 8.190 nan 0.000 0.455 112 V N -0.315 119.569 119.914 -0.050 0.000 2.358 112 V HA -0.228 3.866 4.120 -0.044 0.000 0.246 112 V C 2.286 178.308 176.094 -0.120 0.000 1.047 112 V CA 1.773 64.029 62.300 -0.073 0.000 1.035 112 V CB -0.475 31.312 31.823 -0.061 0.000 0.658 112 V HN 0.447 nan 8.190 nan 0.000 0.452 113 L N 0.067 121.152 121.223 -0.230 0.000 2.042 113 L HA -0.192 4.122 4.340 -0.044 0.000 0.210 113 L C 2.743 179.364 176.870 -0.414 0.000 1.076 113 L CA 1.655 56.257 54.840 -0.397 0.000 0.749 113 L CB -0.840 40.637 42.059 -0.969 0.000 0.893 113 L HN 0.378 nan 8.230 nan 0.000 0.432 114 A N -0.078 122.520 122.820 -0.369 0.000 1.877 114 A HA -0.240 4.054 4.320 -0.044 0.000 0.216 114 A C 2.454 180.054 177.584 0.026 0.000 1.186 114 A CA 1.679 53.715 52.037 -0.002 0.000 0.620 114 A CB -0.576 18.537 19.000 0.190 0.000 0.822 114 A HN 0.307 nan 8.150 nan 0.000 0.443 115 R N -0.377 120.109 120.500 -0.023 0.000 2.096 115 R HA -0.107 4.207 4.340 -0.044 0.000 0.235 115 R C 1.677 177.923 176.300 -0.089 0.000 1.127 115 R CA 1.579 57.656 56.100 -0.037 0.000 0.968 115 R CB -0.234 30.037 30.300 -0.048 0.000 0.861 115 R HN 0.585 nan 8.270 nan 0.000 0.440 116 N N -0.850 117.762 118.700 -0.146 0.000 2.376 116 N HA -0.070 4.644 4.740 -0.044 0.000 0.177 116 N C 0.721 175.886 175.510 -0.576 0.000 1.024 116 N CA 0.962 53.787 53.050 -0.374 0.000 0.893 116 N CB 0.212 38.407 38.487 -0.487 0.000 0.980 116 N HN 0.170 nan 8.380 nan 0.000 0.439 117 F N 0.207 120.135 119.950 -0.036 0.000 2.706 117 F HA 0.292 4.792 4.527 -0.045 0.000 0.308 117 F C 1.850 177.720 175.800 0.118 0.000 1.095 117 F CA 0.048 58.091 58.000 0.071 0.000 1.244 117 F CB 0.099 39.237 39.000 0.231 0.000 1.063 117 F HN -0.060 nan 8.300 nan 0.000 0.582 118 G N 2.240 111.157 108.800 0.195 0.000 2.672 118 G HA2 -0.494 3.439 3.960 -0.044 0.000 0.324 118 G HA3 -0.494 3.439 3.960 -0.044 0.000 0.324 118 G C 1.410 176.431 174.900 0.202 0.000 1.286 118 G CA 1.134 46.329 45.100 0.158 0.000 1.004 118 G HN 0.482 nan 8.290 nan 0.000 0.548 119 K N 0.862 121.350 120.400 0.147 0.000 2.283 119 K HA 0.102 4.395 4.320 -0.044 0.000 0.202 119 K C 2.117 178.805 176.600 0.147 0.000 1.048 119 K CA 1.926 58.286 56.287 0.122 0.000 0.948 119 K CB -0.062 32.488 32.500 0.084 0.000 0.742 119 K HN 0.600 nan 8.250 nan 0.000 0.458 120 E N 0.315 120.648 120.200 0.222 0.000 2.268 120 E HA -0.129 4.194 4.350 -0.044 0.000 0.195 120 E C -0.342 176.389 176.600 0.219 0.000 0.995 120 E CA 0.273 56.827 56.400 0.256 0.000 0.836 120 E CB 0.052 29.995 29.700 0.404 0.000 0.763 120 E HN 0.359 nan 8.360 nan 0.000 0.491 121 F N 2.647 122.621 119.950 0.041 0.000 2.573 121 F HA 0.124 4.624 4.527 -0.045 0.000 0.349 121 F C 0.094 175.837 175.800 -0.094 0.000 1.213 121 F CA -0.488 57.422 58.000 -0.151 0.000 1.300 121 F CB -0.463 38.498 39.000 -0.064 0.000 1.661 121 F HN -0.189 nan 8.300 nan 0.000 0.616 122 T N 2.119 116.526 114.554 -0.244 0.000 2.802 122 T HA 0.171 4.495 4.350 -0.044 0.000 0.305 122 T C -1.578 172.939 174.700 -0.305 0.000 1.053 122 T CA -1.315 60.670 62.100 -0.192 0.000 1.058 122 T CB 1.004 69.798 68.868 -0.124 0.000 0.988 122 T HN 0.204 nan 8.240 nan 0.000 0.539 123 P HA -0.105 nan 4.420 nan 0.000 0.216 123 P C 1.746 178.933 177.300 -0.187 0.000 1.153 123 P CA 0.559 63.555 63.100 -0.174 0.000 0.858 123 P CB -0.168 31.477 31.700 -0.093 0.000 0.789 124 V N -0.858 118.963 119.914 -0.155 0.000 2.295 124 V HA -0.217 3.876 4.120 -0.044 0.000 0.246 124 V C 2.434 178.426 176.094 -0.171 0.000 1.049 124 V CA 1.611 63.832 62.300 -0.131 0.000 1.024 124 V CB -1.126 30.642 31.823 -0.091 0.000 0.648 124 V HN 0.082 nan 8.190 nan 0.000 0.447 125 L N -0.362 120.717 121.223 -0.240 0.000 2.056 125 L HA -0.209 4.104 4.340 -0.044 0.000 0.207 125 L C 2.693 179.400 176.870 -0.271 0.000 1.078 125 L CA 1.763 56.455 54.840 -0.245 0.000 0.749 125 L CB -0.539 41.321 42.059 -0.332 0.000 0.901 125 L HN 0.417 nan 8.230 nan 0.000 0.433 126 Q N 0.141 119.557 119.800 -0.641 0.000 2.084 126 Q HA -0.239 4.074 4.340 -0.044 0.000 0.202 126 Q C 2.221 178.149 176.000 -0.120 0.000 0.978 126 Q CA 1.782 57.209 55.803 -0.626 0.000 0.844 126 Q CB -0.033 28.270 28.738 -0.725 0.000 0.898 126 Q HN 0.523 nan 8.270 nan 0.000 0.426 127 A N 1.316 124.057 122.820 -0.133 0.000 1.908 127 A HA -0.235 4.059 4.320 -0.044 0.000 0.218 127 A C 1.670 179.226 177.584 -0.047 0.000 1.181 127 A CA 1.904 53.904 52.037 -0.062 0.000 0.627 127 A CB -0.627 18.330 19.000 -0.072 0.000 0.818 127 A HN 0.465 nan 8.150 nan 0.000 0.445 128 D N -0.735 119.612 120.400 -0.088 0.000 2.104 128 D HA -0.136 4.477 4.640 -0.044 0.000 0.194 128 D C 1.570 177.760 176.300 -0.184 0.000 0.994 128 D CA 1.225 55.125 54.000 -0.165 0.000 0.830 128 D CB -0.511 40.132 40.800 -0.262 0.000 0.959 128 D HN 0.500 nan 8.370 nan 0.000 0.452 129 F N 1.248 121.192 119.950 -0.011 0.000 2.269 129 F HA -0.109 4.391 4.527 -0.045 0.000 0.301 129 F C 2.562 178.394 175.800 0.053 0.000 1.082 129 F CA 0.703 58.739 58.000 0.060 0.000 1.360 129 F CB -0.147 38.971 39.000 0.197 0.000 1.041 129 F HN -0.106 nan 8.300 nan 0.000 0.512 130 Q N 0.668 120.572 119.800 0.173 0.000 2.124 130 Q HA -0.178 4.135 4.340 -0.044 0.000 0.202 130 Q C 2.128 178.167 176.000 0.066 0.000 0.977 130 Q CA 1.286 57.158 55.803 0.114 0.000 0.850 130 Q CB -0.444 28.339 28.738 0.075 0.000 0.901 130 Q HN 0.454 nan 8.270 nan 0.000 0.429 131 K N 0.067 120.479 120.400 0.019 0.000 2.057 131 K HA -0.088 4.206 4.320 -0.044 0.000 0.207 131 K C 2.243 178.842 176.600 -0.002 0.000 1.049 131 K CA 1.264 57.548 56.287 -0.006 0.000 0.931 131 K CB -0.117 32.358 32.500 -0.042 0.000 0.714 131 K HN -0.000 nan 8.250 nan 0.000 0.440 132 V N 1.589 121.495 119.914 -0.014 0.000 2.261 132 V HA -0.237 3.857 4.120 -0.044 0.000 0.246 132 V C 2.462 178.604 176.094 0.079 0.000 1.047 132 V CA 2.035 64.335 62.300 0.000 0.000 1.015 132 V CB -0.671 31.126 31.823 -0.044 0.000 0.642 132 V HN 0.253 nan 8.190 nan 0.000 0.446 133 V N -0.664 119.338 119.914 0.148 0.000 2.515 133 V HA -0.107 3.986 4.120 -0.044 0.000 0.250 133 V C 2.439 178.600 176.094 0.111 0.000 1.058 133 V CA 1.856 64.277 62.300 0.202 0.000 1.064 133 V CB -1.301 30.648 31.823 0.211 0.000 0.675 133 V HN 0.387 nan 8.190 nan 0.000 0.461 134 A N 1.415 124.281 122.820 0.076 0.000 1.898 134 A HA 0.101 4.394 4.320 -0.044 0.000 0.216 134 A C 2.413 180.007 177.584 0.016 0.000 1.181 134 A CA 1.826 53.894 52.037 0.052 0.000 0.620 134 A CB -1.514 17.514 19.000 0.047 0.000 0.819 134 A HN 0.696 nan 8.150 nan 0.000 0.442 135 G N -0.269 108.530 108.800 -0.002 0.000 2.459 135 G HA2 -0.187 3.747 3.960 -0.044 0.000 0.217 135 G HA3 -0.187 3.747 3.960 -0.044 0.000 0.217 135 G C 1.534 176.360 174.900 -0.122 0.000 1.183 135 G CA 1.448 46.526 45.100 -0.035 0.000 0.776 135 G HN 0.325 nan 8.290 nan 0.000 0.552 136 V N 1.630 121.427 119.914 -0.196 0.000 2.295 136 V HA -0.142 3.952 4.120 -0.044 0.000 0.246 136 V C 3.354 179.142 176.094 -0.509 0.000 1.049 136 V CA 2.099 64.064 62.300 -0.558 0.000 1.024 136 V CB -1.025 30.433 31.823 -0.610 0.000 0.648 136 V HN 0.503 nan 8.190 nan 0.000 0.447 137 A N 0.313 123.008 122.820 -0.210 0.000 1.883 137 A HA -0.318 3.975 4.320 -0.044 0.000 0.217 137 A C 2.233 179.803 177.584 -0.024 0.000 1.186 137 A CA 2.288 54.285 52.037 -0.065 0.000 0.624 137 A CB -0.917 18.149 19.000 0.110 0.000 0.822 137 A HN 0.633 nan 8.150 nan 0.000 0.444 138 N N 0.173 118.874 118.700 0.002 0.000 2.166 138 N HA -0.125 4.589 4.740 -0.044 0.000 0.186 138 N C 1.902 177.437 175.510 0.042 0.000 1.019 138 N CA 1.364 54.467 53.050 0.088 0.000 0.856 138 N CB -0.198 38.342 38.487 0.089 0.000 0.993 138 N HN 0.390 nan 8.380 nan 0.000 0.426 139 A N 1.487 124.251 122.820 -0.094 0.000 1.898 139 A HA -0.026 4.268 4.320 -0.044 0.000 0.216 139 A C 2.376 179.870 177.584 -0.150 0.000 1.181 139 A CA 0.663 52.638 52.037 -0.103 0.000 0.620 139 A CB -0.640 18.284 19.000 -0.127 0.000 0.819 139 A HN 0.311 nan 8.150 nan 0.000 0.442 140 L N -0.877 120.120 121.223 -0.378 0.000 2.131 140 L HA -0.155 4.159 4.340 -0.044 0.000 0.210 140 L C 2.800 179.490 176.870 -0.299 0.000 1.092 140 L CA 0.974 55.476 54.840 -0.563 0.000 0.759 140 L CB -0.324 40.956 42.059 -1.299 0.000 0.903 140 L HN 0.438 nan 8.230 nan 0.000 0.435 141 A N -1.589 121.213 122.820 -0.030 0.000 2.208 141 A HA -0.172 4.121 4.320 -0.044 0.000 0.209 141 A C 1.871 179.291 177.584 -0.274 0.000 1.161 141 A CA 0.562 52.691 52.037 0.154 0.000 0.782 141 A CB -0.707 18.477 19.000 0.308 0.000 0.816 141 A HN 0.461 nan 8.150 nan 0.000 0.477 142 H N 0.499 119.391 119.070 -0.297 0.000 2.426 142 H HA -0.074 4.457 4.556 -0.041 0.000 0.298 142 H C 2.011 177.199 175.328 -0.233 0.000 1.107 142 H CA 1.821 57.701 56.048 -0.280 0.000 1.298 142 H CB 0.049 29.778 29.762 -0.056 0.000 1.377 142 H HN 0.268 nan 8.280 nan 0.000 0.519 143 R N -0.486 119.844 120.500 -0.282 0.000 2.285 143 R HA -0.116 4.197 4.340 -0.044 0.000 0.213 143 R C 1.136 177.259 176.300 -0.296 0.000 1.068 143 R CA 0.811 56.730 56.100 -0.302 0.000 1.004 143 R CB -0.251 29.886 30.300 -0.272 0.000 0.873 143 R HN 0.504 nan 8.270 nan 0.000 0.467 144 Y N -0.614 119.562 120.300 -0.207 0.000 2.490 144 Y HA 0.018 4.544 4.550 -0.040 0.000 0.285 144 Y C 1.185 177.061 175.900 -0.039 0.000 1.117 144 Y CA 0.076 58.111 58.100 -0.108 0.000 1.262 144 Y CB -0.185 38.234 38.460 -0.069 0.000 1.043 144 Y HN 0.015 nan 8.280 nan 0.000 0.553 145 H N 0.000 119.089 119.070 0.031 0.000 2.539 145 H HA 0.000 4.528 4.556 -0.047 0.000 0.296 145 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 145 H CB 0.000 29.732 29.762 -0.050 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496