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 3bz1_1_A DATA FIRST_RESID 10 DATA SEQUENCE SANLWERFCN WVTSTDNRLY VGWFGVIMIP TLLAATICFV IAFIAAPPVD DATA SEQUENCE IDGIREPVSG SLLYGNNIIT GAVVPSSNAI GLHFYPIWEA ASLDEWLYNG DATA SEQUENCE GPYQLIIFHF LLGASCYMGR QWELSYRLGM RPWICVAYSA PLASAFAVFL DATA SEQUENCE IYPIGQGSFS DGMPLGISGT FNFMIVFQAE HNILMHPFHQ LGVAGVFGGA DATA SEQUENCE LFCAMHGSLV TSSLIRETTE TESANYGYKF GQEEETYNIV AAHGYFGRLI DATA SEQUENCE FQYASFNNSR SLHFFLAAWP VVGVWFTALG ISTMAFNLNG FNFNHSVIDA DATA SEQUENCE KGNVINTWAD IINRANLGME VMHERNAHNF PLDLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.628 174.600 0.046 0.000 1.055 10 S CA 0.000 58.223 58.200 0.038 0.000 1.107 10 S CB 0.000 63.227 63.200 0.044 0.000 0.593 11 A N 3.491 126.339 122.820 0.048 0.000 2.194 11 A HA 0.163 4.484 4.320 0.001 0.000 0.220 11 A C 0.776 178.405 177.584 0.074 0.000 1.162 11 A CA 1.697 53.766 52.037 0.054 0.000 0.674 11 A CB -0.759 18.271 19.000 0.050 0.000 0.789 11 A HN 1.634 nan 8.150 nan 0.000 0.470 12 N N -3.446 115.305 118.700 0.085 0.000 7.379 12 N HA -0.058 4.682 4.740 0.001 0.000 0.072 12 N C -0.109 175.491 175.510 0.151 0.000 1.489 12 N CA 0.113 53.233 53.050 0.117 0.000 1.998 12 N CB -1.359 37.210 38.487 0.136 0.000 0.847 12 N HN -0.095 nan 8.380 nan 0.000 1.218 13 L N 2.376 123.687 121.223 0.146 0.000 2.012 13 L HA -0.249 4.091 4.340 0.001 0.000 0.236 13 L C 2.409 179.428 176.870 0.249 0.000 1.099 13 L CA 2.835 57.779 54.840 0.173 0.000 0.821 13 L CB -1.034 41.119 42.059 0.157 0.000 0.918 13 L HN 0.859 nan 8.230 nan 0.000 0.445 14 W N 0.974 122.338 121.300 0.107 0.000 2.321 14 W HA -0.273 4.387 4.660 0.001 0.000 0.306 14 W C 2.397 179.047 176.519 0.218 0.000 1.217 14 W CA 2.216 59.643 57.345 0.137 0.000 1.257 14 W CB -0.257 29.234 29.460 0.051 0.000 1.145 14 W HN 0.510 nan 8.180 nan 0.000 0.509 15 E N 0.436 120.786 120.200 0.249 0.000 2.118 15 E HA -0.256 4.095 4.350 0.001 0.000 0.195 15 E C 2.265 178.904 176.600 0.065 0.000 0.992 15 E CA 1.675 58.164 56.400 0.148 0.000 0.804 15 E CB -0.176 29.626 29.700 0.170 0.000 0.741 15 E HN 0.354 nan 8.360 nan 0.000 0.458 16 R N -0.393 120.166 120.500 0.097 0.000 2.057 16 R HA -0.096 4.244 4.340 0.001 0.000 0.229 16 R C 2.399 178.757 176.300 0.097 0.000 1.136 16 R CA 1.326 57.476 56.100 0.084 0.000 0.952 16 R CB -0.754 29.599 30.300 0.088 0.000 0.848 16 R HN 0.183 nan 8.270 nan 0.000 0.430 17 F N 1.722 121.648 119.950 -0.041 0.000 2.045 17 F HA -0.400 4.127 4.527 0.001 0.000 0.297 17 F C 2.277 178.028 175.800 -0.081 0.000 1.114 17 F CA 1.767 59.754 58.000 -0.021 0.000 1.207 17 F CB -0.460 38.480 39.000 -0.100 0.000 0.964 17 F HN 0.042 nan 8.300 nan 0.000 0.486 18 C N 0.381 119.689 119.300 0.013 0.000 2.410 18 C HA -0.203 4.257 4.460 0.001 0.000 0.281 18 C C 2.332 177.221 174.990 -0.168 0.000 1.318 18 C CA 1.554 60.526 59.018 -0.077 0.000 1.776 18 C CB -1.916 25.799 27.740 -0.041 0.000 1.942 18 C HN 0.566 nan 8.230 nan 0.000 0.508 19 N N -0.855 117.798 118.700 -0.079 0.000 2.354 19 N HA -0.061 4.680 4.740 0.001 0.000 0.179 19 N C 1.283 176.742 175.510 -0.086 0.000 1.021 19 N CA 0.855 53.864 53.050 -0.068 0.000 0.887 19 N CB -0.214 38.270 38.487 -0.004 0.000 0.974 19 N HN 0.791 nan 8.380 nan 0.000 0.437 20 W N 0.966 122.100 121.300 -0.277 0.000 2.463 20 W HA 0.019 4.679 4.660 0.001 0.000 0.316 20 W C 1.772 178.060 176.519 -0.384 0.000 1.170 20 W CA 0.673 57.838 57.345 -0.300 0.000 1.355 20 W CB -0.840 28.416 29.460 -0.341 0.000 1.159 20 W HN -0.240 nan 8.180 nan 0.000 0.487 21 V N 0.843 120.232 119.914 -0.874 0.000 2.223 21 V HA -0.466 3.654 4.120 0.001 0.000 0.253 21 V C 2.350 177.843 176.094 -1.001 0.000 1.061 21 V CA 3.054 64.582 62.300 -1.286 0.000 1.035 21 V CB -1.864 29.225 31.823 -1.224 0.000 0.653 21 V HN 0.433 nan 8.190 nan 0.000 0.454 22 T N -0.481 113.604 114.554 -0.782 0.000 3.098 22 T HA -0.077 4.273 4.350 0.001 0.000 0.266 22 T C 1.046 175.652 174.700 -0.157 0.000 1.145 22 T CA 0.821 62.672 62.100 -0.414 0.000 1.092 22 T CB -0.449 68.183 68.868 -0.392 0.000 0.908 22 T HN 0.525 nan 8.240 nan 0.000 0.526 23 S N 1.381 116.926 115.700 -0.257 0.000 2.563 23 S HA 0.002 4.473 4.470 0.001 0.000 0.294 23 S C 1.419 175.947 174.600 -0.120 0.000 1.279 23 S CA 0.530 58.630 58.200 -0.166 0.000 1.069 23 S CB 0.639 63.749 63.200 -0.149 0.000 0.828 23 S HN 0.594 nan 8.310 nan 0.000 0.497 24 T N 0.851 115.304 114.554 -0.169 0.000 3.188 24 T HA 0.252 4.602 4.350 0.001 0.000 0.250 24 T C 0.170 174.787 174.700 -0.137 0.000 1.077 24 T CA -0.162 61.799 62.100 -0.232 0.000 0.967 24 T CB -0.064 68.632 68.868 -0.287 0.000 1.006 24 T HN 0.565 nan 8.240 nan 0.000 0.552 25 D N 1.442 121.791 120.400 -0.086 0.000 2.402 25 D HA 0.171 4.811 4.640 0.001 0.000 0.216 25 D C -0.152 176.135 176.300 -0.021 0.000 1.128 25 D CA -0.187 53.785 54.000 -0.048 0.000 0.833 25 D CB 0.158 40.941 40.800 -0.028 0.000 0.971 25 D HN 0.361 nan 8.370 nan 0.000 0.503 26 N N 1.139 119.821 118.700 -0.030 0.000 2.499 26 N HA 0.050 4.790 4.740 0.001 0.000 0.281 26 N C 1.355 176.863 175.510 -0.003 0.000 1.098 26 N CA -0.227 52.815 53.050 -0.013 0.000 0.979 26 N CB 1.940 40.374 38.487 -0.088 0.000 1.121 26 N HN -0.104 nan 8.380 nan 0.000 0.466 27 R N 2.431 122.937 120.500 0.011 0.000 2.119 27 R HA -0.011 4.330 4.340 0.001 0.000 0.246 27 R C -0.067 176.236 176.300 0.004 0.000 1.146 27 R CA 1.649 57.753 56.100 0.008 0.000 0.962 27 R CB -0.259 30.050 30.300 0.016 0.000 0.863 27 R HN 0.606 nan 8.270 nan 0.000 0.442 28 L N 0.289 121.513 121.223 0.001 0.000 2.349 28 L HA 0.256 4.596 4.340 0.001 0.000 0.278 28 L C -0.956 175.902 176.870 -0.020 0.000 0.996 28 L CA -1.307 53.531 54.840 -0.004 0.000 0.825 28 L CB 1.643 43.697 42.059 -0.008 0.000 1.243 28 L HN 0.050 nan 8.230 nan 0.000 0.412 29 Y N 4.612 124.823 120.300 -0.149 0.000 2.517 29 Y HA 0.147 4.698 4.550 0.001 0.000 0.341 29 Y C 0.188 175.946 175.900 -0.236 0.000 1.247 29 Y CA -0.415 57.558 58.100 -0.212 0.000 1.774 29 Y CB 0.390 38.730 38.460 -0.200 0.000 1.641 29 Y HN 0.316 nan 8.280 nan 0.000 0.457 30 V N 7.282 126.831 119.914 -0.608 0.000 2.409 30 V HA 0.451 4.571 4.120 0.001 0.000 0.270 30 V C 0.694 176.128 176.094 -1.100 0.000 1.019 30 V CA 0.700 62.597 62.300 -0.672 0.000 1.066 30 V CB -0.428 31.043 31.823 -0.587 0.000 1.021 30 V HN 0.844 nan 8.190 nan 0.000 0.476 31 G N 5.393 113.573 108.800 -1.032 0.000 2.641 31 G HA2 0.248 4.208 3.960 0.001 0.000 0.239 31 G HA3 0.248 4.208 3.960 0.001 0.000 0.239 31 G C 0.124 174.779 174.900 -0.409 0.000 1.402 31 G CA -0.326 44.170 45.100 -1.007 0.000 1.046 31 G HN 0.788 nan 8.290 nan 0.000 0.565 32 W N -1.591 119.629 121.300 -0.135 0.000 2.481 32 W HA 0.119 4.780 4.660 0.001 0.000 0.293 32 W C 2.325 178.781 176.519 -0.105 0.000 1.201 32 W CA -0.234 57.044 57.345 -0.112 0.000 1.328 32 W CB 0.001 29.387 29.460 -0.123 0.000 1.112 32 W HN 0.360 nan 8.180 nan 0.000 0.546 33 F N 0.279 120.393 119.950 0.272 0.000 2.234 33 F HA -0.063 4.464 4.527 0.001 0.000 0.299 33 F C 2.456 178.315 175.800 0.098 0.000 1.087 33 F CA 1.617 59.724 58.000 0.178 0.000 1.340 33 F CB -1.256 37.846 39.000 0.170 0.000 1.031 33 F HN -0.146 nan 8.300 nan 0.000 0.500 34 G N -0.273 108.628 108.800 0.169 0.000 2.442 34 G HA2 -0.223 3.737 3.960 0.001 0.000 0.219 34 G HA3 -0.223 3.737 3.960 0.001 0.000 0.219 34 G C 1.780 176.728 174.900 0.081 0.000 1.141 34 G CA 1.148 46.271 45.100 0.039 0.000 0.763 34 G HN 0.270 nan 8.290 nan 0.000 0.554 35 V N 0.921 120.912 119.914 0.129 0.000 2.688 35 V HA -0.111 4.010 4.120 0.001 0.000 0.256 35 V C 2.453 178.653 176.094 0.177 0.000 1.084 35 V CA 0.985 63.397 62.300 0.187 0.000 1.103 35 V CB -0.221 31.795 31.823 0.322 0.000 0.688 35 V HN 0.320 nan 8.190 nan 0.000 0.480 36 I N -1.481 119.195 120.570 0.176 0.000 3.172 36 I HA 0.020 4.190 4.170 0.001 0.000 0.278 36 I C 2.020 178.234 176.117 0.161 0.000 1.174 36 I CA 1.105 62.502 61.300 0.163 0.000 1.445 36 I CB -0.481 37.622 38.000 0.172 0.000 1.175 36 I HN 0.327 nan 8.210 nan 0.000 0.447 37 M N 1.199 120.901 119.600 0.170 0.000 2.066 37 M HA -0.215 4.265 4.480 0.001 0.000 0.259 37 M C 2.361 178.744 176.300 0.138 0.000 1.074 37 M CA 2.166 57.559 55.300 0.157 0.000 1.114 37 M CB -0.193 32.505 32.600 0.162 0.000 1.306 37 M HN 0.006 nan 8.290 nan 0.000 0.411 38 I N 0.379 121.019 120.570 0.116 0.000 2.181 38 I HA -0.302 3.869 4.170 0.001 0.000 0.247 38 I C -0.850 175.339 176.117 0.120 0.000 1.081 38 I CA 1.741 63.104 61.300 0.105 0.000 1.340 38 I CB -1.791 36.257 38.000 0.081 0.000 1.036 38 I HN 0.352 nan 8.210 nan 0.000 0.417 39 P HA -0.081 nan 4.420 nan 0.000 0.216 39 P C 1.748 179.158 177.300 0.184 0.000 1.156 39 P CA 1.796 64.986 63.100 0.149 0.000 0.855 39 P CB -0.213 31.579 31.700 0.154 0.000 0.786 40 T N -1.534 113.148 114.554 0.213 0.000 2.720 40 T HA -0.152 4.199 4.350 0.001 0.000 0.268 40 T C 1.876 176.723 174.700 0.245 0.000 1.037 40 T CA 1.237 63.523 62.100 0.310 0.000 1.144 40 T CB -1.480 67.511 68.868 0.205 0.000 0.864 40 T HN -0.017 nan 8.240 nan 0.000 0.444 41 L N 0.115 121.439 121.223 0.169 0.000 2.141 41 L HA 0.119 4.460 4.340 0.001 0.000 0.209 41 L C 2.734 179.670 176.870 0.111 0.000 1.094 41 L CA 0.819 55.742 54.840 0.139 0.000 0.763 41 L CB -0.481 41.652 42.059 0.123 0.000 0.908 41 L HN 0.277 nan 8.230 nan 0.000 0.437 42 L N -0.796 120.490 121.223 0.105 0.000 2.156 42 L HA -0.108 4.232 4.340 0.001 0.000 0.208 42 L C 2.794 179.698 176.870 0.057 0.000 1.095 42 L CA 0.864 55.752 54.840 0.080 0.000 0.770 42 L CB -0.612 41.496 42.059 0.081 0.000 0.914 42 L HN 0.230 nan 8.230 nan 0.000 0.439 43 A N 0.247 123.094 122.820 0.045 0.000 1.854 43 A HA -0.081 4.239 4.320 0.001 0.000 0.214 43 A C 2.561 180.096 177.584 -0.082 0.000 1.192 43 A CA 1.455 53.457 52.037 -0.058 0.000 0.611 43 A CB -0.639 18.244 19.000 -0.194 0.000 0.832 43 A HN 0.344 nan 8.150 nan 0.000 0.442 44 A N -1.056 121.742 122.820 -0.036 0.000 1.859 44 A HA -0.197 4.123 4.320 0.001 0.000 0.217 44 A C 2.441 180.050 177.584 0.040 0.000 1.198 44 A CA 2.789 54.831 52.037 0.008 0.000 0.629 44 A CB -1.518 17.549 19.000 0.112 0.000 0.830 44 A HN 0.522 nan 8.150 nan 0.000 0.446 45 T N -0.494 114.089 114.554 0.048 0.000 2.652 45 T HA -0.139 4.212 4.350 0.001 0.000 0.267 45 T C 1.799 176.572 174.700 0.120 0.000 1.039 45 T CA 1.772 63.910 62.100 0.063 0.000 1.153 45 T CB -0.495 68.399 68.868 0.044 0.000 0.863 45 T HN 0.365 nan 8.240 nan 0.000 0.428 46 I N 0.589 121.207 120.570 0.080 0.000 2.264 46 I HA -0.152 4.018 4.170 0.001 0.000 0.248 46 I C 2.964 179.132 176.117 0.085 0.000 1.111 46 I CA 1.102 62.448 61.300 0.077 0.000 1.382 46 I CB -0.561 37.471 38.000 0.052 0.000 1.060 46 I HN 0.462 nan 8.210 nan 0.000 0.418 47 C N 0.675 120.021 119.300 0.077 0.000 2.446 47 C HA -0.209 4.251 4.460 0.001 0.000 0.277 47 C C 2.789 177.847 174.990 0.113 0.000 1.275 47 C CA 0.406 59.475 59.018 0.085 0.000 1.727 47 C CB -0.997 26.781 27.740 0.064 0.000 2.010 47 C HN 0.546 nan 8.230 nan 0.000 0.486 48 F N 1.630 121.569 119.950 -0.017 0.000 2.011 48 F HA -0.152 4.375 4.527 0.001 0.000 0.296 48 F C 2.222 178.044 175.800 0.037 0.000 1.144 48 F CA 2.609 60.602 58.000 -0.012 0.000 1.185 48 F CB -1.003 37.960 39.000 -0.062 0.000 0.961 48 F HN 0.090 nan 8.300 nan 0.000 0.485 49 V N 1.220 121.209 119.914 0.126 0.000 2.363 49 V HA -0.378 3.742 4.120 0.001 0.000 0.254 49 V C 2.408 178.485 176.094 -0.028 0.000 1.074 49 V CA 2.363 64.662 62.300 -0.002 0.000 1.069 49 V CB -0.773 31.106 31.823 0.095 0.000 0.659 49 V HN 0.487 nan 8.190 nan 0.000 0.455 50 I N -0.481 120.092 120.570 0.004 0.000 2.333 50 I HA -0.134 4.036 4.170 0.001 0.000 0.246 50 I C 2.622 178.727 176.117 -0.020 0.000 1.106 50 I CA 1.106 62.414 61.300 0.013 0.000 1.411 50 I CB -0.617 37.407 38.000 0.039 0.000 1.082 50 I HN 0.288 nan 8.210 nan 0.000 0.420 51 A N 1.215 124.001 122.820 -0.056 0.000 1.841 51 A HA -0.303 4.017 4.320 0.001 0.000 0.216 51 A C 2.267 179.761 177.584 -0.151 0.000 1.199 51 A CA 1.732 53.706 52.037 -0.104 0.000 0.621 51 A CB -1.353 17.576 19.000 -0.117 0.000 0.835 51 A HN 0.426 nan 8.150 nan 0.000 0.445 52 F N 0.378 120.072 119.950 -0.426 0.000 2.184 52 F HA -0.230 4.298 4.527 0.000 0.000 0.301 52 F C 1.896 177.558 175.800 -0.230 0.000 1.076 52 F CA 1.942 59.683 58.000 -0.431 0.000 1.295 52 F CB -0.024 38.520 39.000 -0.760 0.000 1.026 52 F HN 0.215 nan 8.300 nan 0.000 0.494 53 I N -1.240 119.343 120.570 0.021 0.000 2.556 53 I HA -0.020 4.150 4.170 0.001 0.000 0.251 53 I C 2.104 178.225 176.117 0.007 0.000 1.105 53 I CA 1.096 62.417 61.300 0.035 0.000 1.436 53 I CB -0.463 37.578 38.000 0.070 0.000 1.139 53 I HN 0.122 nan 8.210 nan 0.000 0.438 54 A N 0.425 123.250 122.820 0.007 0.000 2.508 54 A HA 0.602 4.923 4.320 0.001 0.000 0.250 54 A C 1.043 178.629 177.584 0.004 0.000 1.208 54 A CA -0.032 52.044 52.037 0.064 0.000 0.960 54 A CB -0.077 18.971 19.000 0.081 0.000 1.099 54 A HN 0.194 nan 8.150 nan 0.000 0.542 55 A N 1.845 124.598 122.820 -0.113 0.000 2.520 55 A HA 0.516 4.837 4.320 0.001 0.000 0.235 55 A C -2.175 175.117 177.584 -0.486 0.000 1.065 55 A CA -0.552 51.359 52.037 -0.210 0.000 0.764 55 A CB -0.215 18.660 19.000 -0.210 0.000 1.002 55 A HN 0.318 nan 8.150 nan 0.000 0.502 56 P HA 0.406 nan 4.420 nan 0.000 0.284 56 P C -2.807 174.153 177.300 -0.568 0.000 1.287 56 P CA -2.036 60.502 63.100 -0.936 0.000 0.824 56 P CB -0.267 31.136 31.700 -0.495 0.000 1.180 57 P HA -0.017 nan 4.420 nan 0.000 0.264 57 P C -0.624 176.460 177.300 -0.361 0.000 1.179 57 P CA 0.687 63.592 63.100 -0.325 0.000 0.763 57 P CB 0.121 31.695 31.700 -0.210 0.000 0.806 58 V N 2.888 122.584 119.914 -0.362 0.000 2.448 58 V HA 0.147 4.267 4.120 0.001 0.000 0.295 58 V C 0.351 176.184 176.094 -0.435 0.000 1.025 58 V CA -0.308 61.743 62.300 -0.416 0.000 0.859 58 V CB 1.616 33.240 31.823 -0.330 0.000 0.988 58 V HN 0.440 nan 8.190 nan 0.000 0.431 59 D N 3.662 123.715 120.400 -0.580 0.000 2.671 59 D HA 0.087 4.727 4.640 0.001 0.000 0.228 59 D C 1.245 177.379 176.300 -0.277 0.000 1.102 59 D CA 0.147 53.890 54.000 -0.429 0.000 1.044 59 D CB 0.033 40.559 40.800 -0.455 0.000 1.113 59 D HN 0.581 nan 8.370 nan 0.000 0.480 60 I N 0.875 121.298 120.570 -0.245 0.000 2.145 60 I HA -0.274 3.896 4.170 0.001 0.000 0.244 60 I C 0.629 176.654 176.117 -0.153 0.000 1.075 60 I CA 1.467 62.647 61.300 -0.201 0.000 1.332 60 I CB 0.278 38.168 38.000 -0.182 0.000 1.033 60 I HN 0.136 nan 8.210 nan 0.000 0.410 61 D N 0.955 121.274 120.400 -0.136 0.000 2.319 61 D HA 0.125 4.765 4.640 0.001 0.000 0.230 61 D C 1.537 177.769 176.300 -0.114 0.000 1.094 61 D CA 0.887 54.818 54.000 -0.116 0.000 0.856 61 D CB -0.001 40.734 40.800 -0.109 0.000 0.915 61 D HN 0.612 nan 8.370 nan 0.000 0.517 62 G N 2.016 110.747 108.800 -0.115 0.000 2.200 62 G HA2 -0.332 3.629 3.960 0.001 0.000 0.267 62 G HA3 -0.332 3.629 3.960 0.001 0.000 0.267 62 G C 0.859 175.718 174.900 -0.070 0.000 0.993 62 G CA 0.742 45.788 45.100 -0.090 0.000 0.701 62 G HN 0.579 nan 8.290 nan 0.000 0.524 63 I N -3.830 116.694 120.570 -0.077 0.000 3.856 63 I HA 0.475 4.645 4.170 0.001 0.000 0.333 63 I C 0.892 176.986 176.117 -0.038 0.000 1.525 63 I CA -0.883 60.380 61.300 -0.062 0.000 1.173 63 I CB 0.292 38.244 38.000 -0.080 0.000 1.175 63 I HN -0.049 nan 8.210 nan 0.000 0.424 64 R N 1.782 122.274 120.500 -0.013 0.000 3.188 64 R HA -0.223 4.117 4.340 0.001 0.000 0.247 64 R C -0.187 176.108 176.300 -0.008 0.000 0.918 64 R CA 0.820 56.942 56.100 0.037 0.000 0.629 64 R CB -2.487 27.854 30.300 0.069 0.000 1.087 64 R HN 0.888 nan 8.270 nan 0.000 0.462 65 E N 0.171 120.328 120.200 -0.071 0.000 3.626 65 E HA 0.245 4.596 4.350 0.001 0.000 0.245 65 E C -2.452 174.070 176.600 -0.131 0.000 1.236 65 E CA -1.868 54.486 56.400 -0.076 0.000 1.072 65 E CB 0.889 30.548 29.700 -0.068 0.000 1.309 65 E HN -0.015 nan 8.360 nan 0.000 0.400 66 P HA -0.099 nan 4.420 nan 0.000 0.261 66 P C -0.866 176.326 177.300 -0.179 0.000 1.165 66 P CA 0.214 63.160 63.100 -0.257 0.000 0.759 66 P CB 0.662 32.205 31.700 -0.262 0.000 0.772 67 V N 3.667 123.461 119.914 -0.200 0.000 2.311 67 V HA 0.199 4.320 4.120 0.001 0.000 0.275 67 V C 0.500 176.490 176.094 -0.174 0.000 1.022 67 V CA -0.479 61.729 62.300 -0.153 0.000 0.830 67 V CB 0.945 32.683 31.823 -0.142 0.000 1.012 67 V HN 0.625 nan 8.190 nan 0.000 0.452 68 S N 3.409 119.025 115.700 -0.140 0.000 2.523 68 S HA 0.524 4.994 4.470 0.001 0.000 0.275 68 S C 0.812 175.317 174.600 -0.158 0.000 1.281 68 S CA 0.197 58.299 58.200 -0.163 0.000 1.050 68 S CB 1.417 64.575 63.200 -0.071 0.000 0.937 68 S HN 0.972 nan 8.310 nan 0.000 0.492 69 G N 1.543 110.212 108.800 -0.218 0.000 4.110 69 G HA2 0.367 4.327 3.960 0.001 0.000 0.292 69 G HA3 0.367 4.327 3.960 0.001 0.000 0.292 69 G C 0.068 174.753 174.900 -0.359 0.000 1.020 69 G CA 0.025 44.981 45.100 -0.240 0.000 0.808 69 G HN 1.018 nan 8.290 nan 0.000 0.474 70 S N -0.347 115.166 115.700 -0.311 0.000 2.638 70 S HA 0.570 5.040 4.470 0.001 0.000 0.298 70 S C 1.413 175.870 174.600 -0.239 0.000 1.111 70 S CA -0.753 57.222 58.200 -0.375 0.000 1.027 70 S CB 1.762 64.809 63.200 -0.254 0.000 1.064 70 S HN -0.010 nan 8.310 nan 0.000 0.525 71 L N 1.167 122.221 121.223 -0.282 0.000 1.956 71 L HA -0.151 4.189 4.340 0.001 0.000 0.216 71 L C 2.383 179.239 176.870 -0.023 0.000 1.073 71 L CA 1.562 56.330 54.840 -0.119 0.000 0.762 71 L CB -0.894 41.142 42.059 -0.039 0.000 0.889 71 L HN 0.697 nan 8.230 nan 0.000 0.433 72 L N -1.410 119.830 121.223 0.028 0.000 2.447 72 L HA -0.214 4.127 4.340 0.001 0.000 0.225 72 L C 0.884 177.733 176.870 -0.034 0.000 1.148 72 L CA 0.853 55.705 54.840 0.020 0.000 0.808 72 L CB -0.308 41.779 42.059 0.047 0.000 0.928 72 L HN 0.291 nan 8.230 nan 0.000 0.448 73 Y N -0.570 119.677 120.300 -0.089 0.000 2.774 73 Y HA 0.345 4.895 4.550 0.001 0.000 0.305 73 Y C 1.320 177.172 175.900 -0.080 0.000 1.067 73 Y CA -0.026 58.027 58.100 -0.079 0.000 1.304 73 Y CB 0.450 38.856 38.460 -0.089 0.000 1.209 73 Y HN 0.130 nan 8.280 nan 0.000 0.543 74 G N -0.054 108.751 108.800 0.010 0.000 2.157 74 G HA2 -0.255 3.706 3.960 0.001 0.000 0.239 74 G HA3 -0.255 3.706 3.960 0.001 0.000 0.239 74 G C 0.108 174.994 174.900 -0.023 0.000 0.982 74 G CA -0.332 44.761 45.100 -0.010 0.000 0.650 74 G HN 0.372 nan 8.290 nan 0.000 0.527 75 N N 0.617 119.289 118.700 -0.046 0.000 2.477 75 N HA 0.521 5.262 4.740 0.001 0.000 0.284 75 N C -0.183 175.294 175.510 -0.055 0.000 1.182 75 N CA -0.056 52.949 53.050 -0.075 0.000 0.949 75 N CB 1.239 39.627 38.487 -0.164 0.000 1.204 75 N HN 0.530 nan 8.380 nan 0.000 0.526 76 N N -0.202 118.483 118.700 -0.025 0.000 2.531 76 N HA 0.312 5.052 4.740 0.001 0.000 0.290 76 N C 1.123 176.673 175.510 0.068 0.000 1.257 76 N CA -0.661 52.403 53.050 0.022 0.000 0.863 76 N CB 0.691 39.199 38.487 0.034 0.000 1.320 76 N HN 0.245 nan 8.380 nan 0.000 0.538 77 I N 0.094 120.745 120.570 0.135 0.000 2.145 77 I HA -0.250 3.920 4.170 0.001 0.000 0.244 77 I C 1.792 178.028 176.117 0.198 0.000 1.075 77 I CA 1.249 62.689 61.300 0.232 0.000 1.332 77 I CB -1.019 37.076 38.000 0.158 0.000 1.033 77 I HN 0.534 nan 8.210 nan 0.000 0.410 78 I N 0.759 121.401 120.570 0.121 0.000 2.315 78 I HA -0.224 3.946 4.170 0.001 0.000 0.248 78 I C 2.735 178.898 176.117 0.078 0.000 1.117 78 I CA 2.090 63.454 61.300 0.106 0.000 1.404 78 I CB -1.625 36.443 38.000 0.113 0.000 1.071 78 I HN 0.390 nan 8.210 nan 0.000 0.419 79 T N -1.282 113.304 114.554 0.053 0.000 2.939 79 T HA 0.110 4.461 4.350 0.001 0.000 0.254 79 T C 1.363 176.039 174.700 -0.039 0.000 1.041 79 T CA 0.402 62.510 62.100 0.014 0.000 1.142 79 T CB -0.983 67.887 68.868 0.003 0.000 0.874 79 T HN 0.272 nan 8.240 nan 0.000 0.452 80 G N 1.416 110.161 108.800 -0.092 0.000 2.464 80 G HA2 0.450 4.410 3.960 0.001 0.000 0.231 80 G HA3 0.450 4.410 3.960 0.001 0.000 0.231 80 G C -0.162 174.603 174.900 -0.225 0.000 1.267 80 G CA -0.006 44.908 45.100 -0.310 0.000 0.863 80 G HN 1.118 nan 8.290 nan 0.000 0.559 81 A N 0.377 122.990 122.820 -0.345 0.000 2.540 81 A HA 0.604 4.925 4.320 0.001 0.000 0.291 81 A C -1.170 176.336 177.584 -0.130 0.000 1.083 81 A CA -0.497 51.501 52.037 -0.064 0.000 0.650 81 A CB 1.032 20.029 19.000 -0.004 0.000 1.292 81 A HN 1.280 nan 8.150 nan 0.000 0.435 82 V N 1.411 121.345 119.914 0.034 0.000 2.350 82 V HA 0.414 4.535 4.120 0.001 0.000 0.276 82 V C -0.001 176.077 176.094 -0.027 0.000 1.028 82 V CA -0.414 61.878 62.300 -0.013 0.000 0.860 82 V CB 1.196 33.083 31.823 0.106 0.000 0.990 82 V HN 0.680 nan 8.190 nan 0.000 0.453 83 V N 8.277 128.107 119.914 -0.140 0.000 2.686 83 V HA 0.233 4.353 4.120 0.001 0.000 0.295 83 V C -2.034 173.841 176.094 -0.365 0.000 1.055 83 V CA -1.651 60.512 62.300 -0.228 0.000 1.050 83 V CB 1.101 32.782 31.823 -0.237 0.000 0.984 83 V HN 0.721 nan 8.190 nan 0.000 0.482 84 P HA 0.088 nan 4.420 nan 0.000 0.268 84 P C 0.003 177.021 177.300 -0.470 0.000 1.208 84 P CA -0.020 62.425 63.100 -1.091 0.000 0.777 84 P CB 0.332 31.503 31.700 -0.881 0.000 0.875 85 S N 1.156 116.697 115.700 -0.265 0.000 2.569 85 S HA 0.039 4.510 4.470 0.001 0.000 0.274 85 S C 0.613 175.111 174.600 -0.171 0.000 1.353 85 S CA -0.468 57.636 58.200 -0.160 0.000 1.023 85 S CB -0.050 63.125 63.200 -0.041 0.000 0.876 85 S HN 0.486 nan 8.310 nan 0.000 0.540 86 S N 0.353 115.928 115.700 -0.209 0.000 2.569 86 S HA 0.023 4.493 4.470 0.001 0.000 0.274 86 S C 1.044 175.573 174.600 -0.119 0.000 1.353 86 S CA -0.018 58.075 58.200 -0.179 0.000 1.023 86 S CB -0.039 63.043 63.200 -0.196 0.000 0.876 86 S HN 0.864 nan 8.310 nan 0.000 0.540 87 N N 1.797 120.433 118.700 -0.108 0.000 2.424 87 N HA 0.166 4.906 4.740 0.001 0.000 0.178 87 N C 1.530 176.987 175.510 -0.090 0.000 1.060 87 N CA 0.974 53.974 53.050 -0.083 0.000 0.901 87 N CB -0.320 38.114 38.487 -0.088 0.000 0.979 87 N HN 0.611 nan 8.380 nan 0.000 0.451 88 A N 0.092 122.849 122.820 -0.105 0.000 2.015 88 A HA 0.028 4.348 4.320 0.001 0.000 0.219 88 A C 1.991 179.488 177.584 -0.144 0.000 1.163 88 A CA 0.784 52.757 52.037 -0.107 0.000 0.646 88 A CB -0.474 18.470 19.000 -0.092 0.000 0.806 88 A HN 0.379 nan 8.150 nan 0.000 0.448 89 I N -1.569 118.912 120.570 -0.149 0.000 2.584 89 I HA 0.106 4.276 4.170 0.001 0.000 0.255 89 I C 1.995 178.073 176.117 -0.066 0.000 1.145 89 I CA 0.659 61.871 61.300 -0.147 0.000 1.462 89 I CB -0.528 37.373 38.000 -0.165 0.000 1.102 89 I HN 0.494 nan 8.210 nan 0.000 0.433 90 G N 1.673 110.465 108.800 -0.012 0.000 2.629 90 G HA2 -0.350 3.610 3.960 0.001 0.000 0.313 90 G HA3 -0.350 3.610 3.960 0.001 0.000 0.313 90 G C 0.584 175.603 174.900 0.198 0.000 1.217 90 G CA 0.471 45.598 45.100 0.045 0.000 0.994 90 G HN 0.277 nan 8.290 nan 0.000 0.549 91 L N 1.516 122.889 121.223 0.249 0.000 2.640 91 L HA 0.269 4.609 4.340 0.001 0.000 0.230 91 L C 1.204 178.447 176.870 0.621 0.000 1.123 91 L CA -0.315 54.751 54.840 0.378 0.000 0.900 91 L CB -0.203 41.955 42.059 0.165 0.000 1.146 91 L HN 0.450 nan 8.230 nan 0.000 0.484 92 H N -0.256 119.016 119.070 0.338 0.000 2.871 92 H HA -0.041 4.515 4.556 0.001 0.000 0.355 92 H C -0.461 175.123 175.328 0.427 0.000 1.092 92 H CA -0.445 55.804 56.048 0.335 0.000 1.420 92 H CB 0.921 30.831 29.762 0.246 0.000 1.400 92 H HN -0.087 nan 8.280 nan 0.000 0.604 93 F N 3.328 123.476 119.950 0.330 0.000 2.467 93 F HA 0.007 4.535 4.527 0.001 0.000 0.362 93 F C -0.490 175.487 175.800 0.293 0.000 1.090 93 F CA -0.329 57.824 58.000 0.254 0.000 1.202 93 F CB 0.040 39.112 39.000 0.120 0.000 1.113 93 F HN 0.428 nan 8.300 nan 0.000 0.541 94 Y N 8.534 128.631 120.300 -0.338 0.000 2.562 94 Y HA 0.405 4.955 4.550 0.001 0.000 0.363 94 Y C -2.469 173.220 175.900 -0.353 0.000 0.991 94 Y CA -3.068 54.904 58.100 -0.213 0.000 1.121 94 Y CB -0.114 38.323 38.460 -0.039 0.000 1.159 94 Y HN 0.392 nan 8.280 nan 0.000 0.651 95 P HA 0.164 nan 4.420 nan 0.000 0.277 95 P C 1.273 177.944 177.300 -1.049 0.000 1.240 95 P CA -0.041 62.388 63.100 -1.118 0.000 0.798 95 P CB 1.877 32.471 31.700 -1.843 0.000 0.979 96 I N 0.470 120.432 120.570 -1.012 0.000 2.185 96 I HA -0.240 3.930 4.170 0.001 0.000 0.246 96 I C 1.801 177.542 176.117 -0.626 0.000 1.088 96 I CA 1.756 62.364 61.300 -1.153 0.000 1.347 96 I CB -0.744 36.591 38.000 -1.108 0.000 1.041 96 I HN 0.540 nan 8.210 nan 0.000 0.415 97 W N 1.512 122.632 121.300 -0.300 0.000 3.223 97 W HA 0.106 4.766 4.660 0.001 0.000 0.249 97 W C 1.320 177.761 176.519 -0.129 0.000 1.331 97 W CA 0.031 57.271 57.345 -0.175 0.000 1.522 97 W CB -0.866 28.538 29.460 -0.094 0.000 1.098 97 W HN 0.043 nan 8.180 nan 0.000 0.729 98 E N 0.727 120.760 120.200 -0.278 0.000 2.562 98 E HA 0.380 4.730 4.350 0.001 0.000 0.214 98 E C 0.092 176.607 176.600 -0.141 0.000 0.979 98 E CA -0.057 56.244 56.400 -0.164 0.000 1.002 98 E CB 0.237 29.763 29.700 -0.291 0.000 1.048 98 E HN 0.160 nan 8.360 nan 0.000 0.488 99 A N -0.070 122.650 122.820 -0.166 0.000 2.350 99 A HA 0.733 5.053 4.320 0.001 0.000 0.324 99 A C 0.998 178.597 177.584 0.025 0.000 1.118 99 A CA -0.022 52.003 52.037 -0.022 0.000 0.783 99 A CB 1.216 20.228 19.000 0.020 0.000 1.236 99 A HN 0.176 nan 8.150 nan 0.000 0.457 100 A N 1.521 124.382 122.820 0.068 0.000 2.032 100 A HA 0.244 4.564 4.320 0.001 0.000 0.221 100 A C 1.153 178.761 177.584 0.040 0.000 1.165 100 A CA 2.087 54.155 52.037 0.052 0.000 0.645 100 A CB -0.614 18.419 19.000 0.055 0.000 0.807 100 A HN 2.005 nan 8.150 nan 0.000 0.453 101 S N -3.998 111.735 115.700 0.056 0.000 2.636 101 S HA 0.532 5.003 4.470 0.001 0.000 0.268 101 S C 0.296 174.954 174.600 0.096 0.000 1.159 101 S CA -0.334 57.897 58.200 0.051 0.000 0.815 101 S CB 0.495 63.727 63.200 0.053 0.000 1.130 101 S HN 0.041 nan 8.310 nan 0.000 0.471 102 L N 0.702 121.977 121.223 0.088 0.000 2.056 102 L HA -0.037 4.303 4.340 0.001 0.000 0.207 102 L C 1.939 178.961 176.870 0.253 0.000 1.078 102 L CA 1.504 56.453 54.840 0.181 0.000 0.749 102 L CB -0.631 41.500 42.059 0.119 0.000 0.901 102 L HN 0.719 nan 8.230 nan 0.000 0.433 103 D N -0.109 120.385 120.400 0.157 0.000 2.149 103 D HA -0.274 4.367 4.640 0.001 0.000 0.194 103 D C 2.075 178.471 176.300 0.160 0.000 1.001 103 D CA 1.431 55.512 54.000 0.135 0.000 0.849 103 D CB 0.038 40.885 40.800 0.078 0.000 0.939 103 D HN 0.375 nan 8.370 nan 0.000 0.449 104 E N -1.210 119.091 120.200 0.168 0.000 2.107 104 E HA -0.160 4.190 4.350 0.001 0.000 0.191 104 E C 1.939 178.747 176.600 0.347 0.000 0.982 104 E CA 0.553 57.068 56.400 0.192 0.000 0.809 104 E CB -0.199 29.606 29.700 0.175 0.000 0.756 104 E HN 0.404 nan 8.360 nan 0.000 0.459 105 W N 1.181 122.580 121.300 0.165 0.000 2.418 105 W HA -0.034 4.626 4.660 0.001 0.000 0.292 105 W C 1.685 178.315 176.519 0.185 0.000 1.213 105 W CA 1.115 58.597 57.345 0.228 0.000 1.283 105 W CB -0.095 29.382 29.460 0.029 0.000 1.119 105 W HN 0.040 nan 8.180 nan 0.000 0.542 106 L N -0.729 120.584 121.223 0.151 0.000 2.291 106 L HA -0.149 4.191 4.340 0.001 0.000 0.214 106 L C 2.166 178.993 176.870 -0.072 0.000 1.120 106 L CA 0.993 55.790 54.840 -0.071 0.000 0.799 106 L CB -1.011 41.068 42.059 0.034 0.000 0.925 106 L HN 0.024 nan 8.230 nan 0.000 0.446 107 Y N 0.702 120.951 120.300 -0.086 0.000 2.337 107 Y HA -0.021 4.530 4.550 0.001 0.000 0.293 107 Y C 1.997 177.811 175.900 -0.144 0.000 1.123 107 Y CA 1.164 59.204 58.100 -0.099 0.000 1.201 107 Y CB 0.149 38.584 38.460 -0.042 0.000 1.011 107 Y HN 0.174 nan 8.280 nan 0.000 0.545 108 N N -0.054 118.663 118.700 0.029 0.000 2.314 108 N HA 0.097 4.838 4.740 0.001 0.000 0.200 108 N C 0.703 176.029 175.510 -0.306 0.000 1.135 108 N CA 0.740 53.691 53.050 -0.166 0.000 0.835 108 N CB 0.348 38.666 38.487 -0.283 0.000 0.989 108 N HN 0.468 nan 8.380 nan 0.000 0.478 109 G N 1.020 109.630 108.800 -0.316 0.000 2.198 109 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 109 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 109 G C 1.058 175.700 174.900 -0.431 0.000 1.042 109 G CA 0.225 45.114 45.100 -0.351 0.000 0.791 109 G HN 0.433 nan 8.290 nan 0.000 0.502 110 G N 0.667 109.025 108.800 -0.737 0.000 2.459 110 G HA2 -0.048 3.912 3.960 0.001 0.000 0.217 110 G HA3 -0.048 3.912 3.960 0.001 0.000 0.217 110 G C 0.167 174.466 174.900 -1.003 0.000 1.183 110 G CA 1.647 46.076 45.100 -1.118 0.000 0.776 110 G HN 0.535 nan 8.290 nan 0.000 0.552 111 P HA -0.239 nan 4.420 nan 0.000 0.218 111 P C 1.407 178.575 177.300 -0.219 0.000 1.152 111 P CA 1.227 64.016 63.100 -0.517 0.000 0.857 111 P CB -0.146 31.327 31.700 -0.379 0.000 0.787 112 Y N 0.685 120.781 120.300 -0.341 0.000 2.081 112 Y HA -0.291 4.259 4.550 0.001 0.000 0.280 112 Y C 2.370 178.054 175.900 -0.361 0.000 1.163 112 Y CA 1.852 59.779 58.100 -0.289 0.000 1.135 112 Y CB -0.972 37.328 38.460 -0.268 0.000 0.970 112 Y HN 0.023 nan 8.280 nan 0.000 0.498 113 Q N -0.263 119.289 119.800 -0.413 0.000 2.050 113 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 113 Q C 2.447 178.199 176.000 -0.413 0.000 0.980 113 Q CA 1.736 57.108 55.803 -0.719 0.000 0.840 113 Q CB -0.465 27.990 28.738 -0.473 0.000 0.898 113 Q HN 0.613 nan 8.270 nan 0.000 0.424 114 L N 0.725 121.905 121.223 -0.071 0.000 2.081 114 L HA -0.240 4.101 4.340 0.001 0.000 0.212 114 L C 2.034 178.935 176.870 0.052 0.000 1.080 114 L CA 1.248 56.165 54.840 0.129 0.000 0.754 114 L CB -0.096 42.081 42.059 0.197 0.000 0.893 114 L HN 0.240 nan 8.230 nan 0.000 0.433 115 I N -0.050 120.432 120.570 -0.147 0.000 2.206 115 I HA -0.257 3.913 4.170 0.001 0.000 0.239 115 I C 2.509 178.461 176.117 -0.275 0.000 1.078 115 I CA 1.500 62.696 61.300 -0.174 0.000 1.367 115 I CB -0.418 37.470 38.000 -0.187 0.000 1.078 115 I HN 0.316 nan 8.210 nan 0.000 0.413 116 I N -0.718 119.462 120.570 -0.650 0.000 2.208 116 I HA -0.291 3.880 4.170 0.001 0.000 0.245 116 I C 2.440 178.373 176.117 -0.307 0.000 1.097 116 I CA 1.845 62.709 61.300 -0.726 0.000 1.363 116 I CB -0.842 36.486 38.000 -1.120 0.000 1.051 116 I HN -0.040 nan 8.210 nan 0.000 0.413 117 F N 1.624 121.475 119.950 -0.164 0.000 2.102 117 F HA -0.141 4.386 4.527 0.001 0.000 0.298 117 F C 2.653 178.437 175.800 -0.026 0.000 1.105 117 F CA 1.816 59.775 58.000 -0.069 0.000 1.239 117 F CB -1.529 37.459 39.000 -0.020 0.000 0.991 117 F HN 0.121 nan 8.300 nan 0.000 0.474 118 H N -1.702 117.465 119.070 0.162 0.000 2.357 118 H HA -0.139 4.417 4.556 0.001 0.000 0.301 118 H C 1.954 177.320 175.328 0.064 0.000 1.082 118 H CA 1.781 57.898 56.048 0.114 0.000 1.342 118 H CB -0.706 29.119 29.762 0.106 0.000 1.389 118 H HN 0.197 nan 8.280 nan 0.000 0.511 119 F N 0.951 120.923 119.950 0.036 0.000 2.051 119 F HA -0.182 4.345 4.527 0.001 0.000 0.296 119 F C 2.007 177.782 175.800 -0.041 0.000 1.122 119 F CA 1.307 59.273 58.000 -0.056 0.000 1.201 119 F CB -0.751 38.123 39.000 -0.211 0.000 0.978 119 F HN 0.044 nan 8.300 nan 0.000 0.472 120 L N -0.296 120.759 121.223 -0.281 0.000 2.081 120 L HA -0.254 4.086 4.340 0.001 0.000 0.212 120 L C 2.458 179.206 176.870 -0.204 0.000 1.080 120 L CA 1.067 55.650 54.840 -0.429 0.000 0.754 120 L CB -0.807 40.974 42.059 -0.462 0.000 0.893 120 L HN 0.324 nan 8.230 nan 0.000 0.433 121 L N -0.027 121.159 121.223 -0.061 0.000 1.961 121 L HA -0.117 4.224 4.340 0.001 0.000 0.210 121 L C 2.472 179.362 176.870 0.034 0.000 1.072 121 L CA 2.328 57.192 54.840 0.040 0.000 0.749 121 L CB -1.256 40.820 42.059 0.029 0.000 0.889 121 L HN 0.167 nan 8.230 nan 0.000 0.432 122 G N -1.284 107.513 108.800 -0.006 0.000 2.446 122 G HA2 -0.306 3.654 3.960 0.001 0.000 0.217 122 G HA3 -0.306 3.654 3.960 0.001 0.000 0.217 122 G C 1.564 176.465 174.900 0.001 0.000 1.168 122 G CA 0.921 46.037 45.100 0.027 0.000 0.771 122 G HN 0.649 nan 8.290 nan 0.000 0.551 123 A N 0.386 123.058 122.820 -0.246 0.000 2.076 123 A HA 0.057 4.377 4.320 0.001 0.000 0.220 123 A C 2.641 180.327 177.584 0.169 0.000 1.160 123 A CA 2.200 54.139 52.037 -0.163 0.000 0.653 123 A CB -0.321 18.269 19.000 -0.682 0.000 0.801 123 A HN 0.340 nan 8.150 nan 0.000 0.455 124 S N -1.028 114.758 115.700 0.144 0.000 2.348 124 S HA -0.138 4.332 4.470 0.001 0.000 0.219 124 S C 1.900 176.565 174.600 0.108 0.000 1.033 124 S CA 1.156 59.470 58.200 0.191 0.000 0.974 124 S CB -0.659 62.669 63.200 0.213 0.000 0.868 124 S HN 0.732 nan 8.310 nan 0.000 0.459 125 C N 0.931 120.300 119.300 0.116 0.000 2.411 125 C HA -0.101 4.359 4.460 0.001 0.000 0.279 125 C C 2.325 177.337 174.990 0.037 0.000 1.288 125 C CA 0.477 59.547 59.018 0.086 0.000 1.764 125 C CB -1.481 26.418 27.740 0.266 0.000 1.974 125 C HN 0.675 nan 8.230 nan 0.000 0.498 126 Y N 0.928 121.238 120.300 0.017 0.000 2.256 126 Y HA -0.250 4.300 4.550 0.001 0.000 0.288 126 Y C 2.509 178.370 175.900 -0.066 0.000 1.155 126 Y CA 2.007 60.096 58.100 -0.020 0.000 1.203 126 Y CB -0.346 38.108 38.460 -0.011 0.000 0.980 126 Y HN 0.351 nan 8.280 nan 0.000 0.530 127 M N -0.790 118.910 119.600 0.167 0.000 2.123 127 M HA 0.000 4.481 4.480 0.001 0.000 0.263 127 M C 2.356 178.581 176.300 -0.125 0.000 1.069 127 M CA 1.972 57.357 55.300 0.141 0.000 1.133 127 M CB -0.579 32.190 32.600 0.282 0.000 1.356 127 M HN 0.288 nan 8.290 nan 0.000 0.415 128 G N 0.166 108.677 108.800 -0.481 0.000 2.469 128 G HA2 -0.265 3.696 3.960 0.001 0.000 0.220 128 G HA3 -0.265 3.696 3.960 0.001 0.000 0.220 128 G C 1.650 176.336 174.900 -0.358 0.000 1.136 128 G CA 0.995 45.361 45.100 -1.223 0.000 0.759 128 G HN 0.460 nan 8.290 nan 0.000 0.562 129 R N -0.175 120.241 120.500 -0.140 0.000 2.062 129 R HA 0.008 4.348 4.340 0.001 0.000 0.229 129 R C 2.658 178.975 176.300 0.028 0.000 1.128 129 R CA 1.008 57.161 56.100 0.088 0.000 0.960 129 R CB -0.235 30.029 30.300 -0.061 0.000 0.855 129 R HN 0.380 nan 8.270 nan 0.000 0.432 130 Q N -0.983 118.742 119.800 -0.125 0.000 2.515 130 Q HA -0.227 4.113 4.340 0.001 0.000 0.215 130 Q C 1.170 177.190 176.000 0.034 0.000 0.983 130 Q CA 1.345 57.085 55.803 -0.105 0.000 0.905 130 Q CB 0.001 28.653 28.738 -0.143 0.000 0.961 130 Q HN 0.494 nan 8.270 nan 0.000 0.503 131 W N 0.753 122.031 121.300 -0.037 0.000 2.783 131 W HA 0.031 4.692 4.660 0.001 0.000 0.287 131 W C 1.873 178.433 176.519 0.069 0.000 1.085 131 W CA 0.678 58.027 57.345 0.006 0.000 1.646 131 W CB -0.292 29.170 29.460 0.002 0.000 1.135 131 W HN -0.026 nan 8.180 nan 0.000 0.548 132 E N 0.557 120.581 120.200 -0.294 0.000 2.086 132 E HA -0.361 3.989 4.350 0.001 0.000 0.205 132 E C 2.162 178.492 176.600 -0.451 0.000 1.027 132 E CA 2.444 58.453 56.400 -0.651 0.000 0.830 132 E CB -0.594 29.287 29.700 0.303 0.000 0.751 132 E HN 0.303 nan 8.360 nan 0.000 0.456 133 L N 0.846 121.930 121.223 -0.231 0.000 2.079 133 L HA -0.189 4.151 4.340 0.001 0.000 0.210 133 L C 2.514 179.142 176.870 -0.405 0.000 1.081 133 L CA 2.391 56.948 54.840 -0.472 0.000 0.752 133 L CB -0.743 41.130 42.059 -0.311 0.000 0.896 133 L HN 0.275 nan 8.230 nan 0.000 0.433 134 S N -1.844 113.658 115.700 -0.330 0.000 2.399 134 S HA -0.281 4.190 4.470 0.001 0.000 0.231 134 S C 2.125 176.555 174.600 -0.284 0.000 1.022 134 S CA 1.232 59.271 58.200 -0.269 0.000 0.983 134 S CB -0.973 62.103 63.200 -0.207 0.000 0.803 134 S HN 0.566 nan 8.310 nan 0.000 0.480 135 Y N 3.221 123.161 120.300 -0.601 0.000 2.130 135 Y HA 0.108 4.659 4.550 0.001 0.000 0.287 135 Y C 2.448 178.116 175.900 -0.386 0.000 1.124 135 Y CA 1.471 59.253 58.100 -0.531 0.000 1.118 135 Y CB -0.463 37.518 38.460 -0.800 0.000 0.994 135 Y HN 0.116 nan 8.280 nan 0.000 0.497 136 R N 0.439 120.677 120.500 -0.437 0.000 2.249 136 R HA -0.088 4.252 4.340 0.001 0.000 0.230 136 R C 1.674 177.733 176.300 -0.401 0.000 1.121 136 R CA 1.006 56.826 56.100 -0.466 0.000 0.997 136 R CB -0.962 29.035 30.300 -0.505 0.000 0.867 136 R HN 0.447 nan 8.270 nan 0.000 0.465 137 L N -0.813 120.197 121.223 -0.354 0.000 2.693 137 L HA 0.248 4.589 4.340 0.001 0.000 0.235 137 L C 0.921 177.658 176.870 -0.222 0.000 1.127 137 L CA 0.333 55.011 54.840 -0.270 0.000 0.914 137 L CB 0.179 42.094 42.059 -0.240 0.000 1.193 137 L HN 0.309 nan 8.230 nan 0.000 0.502 138 G N 1.551 110.203 108.800 -0.246 0.000 2.155 138 G HA2 -0.309 3.651 3.960 0.001 0.000 0.257 138 G HA3 -0.309 3.651 3.960 0.001 0.000 0.257 138 G C 0.308 175.124 174.900 -0.141 0.000 0.983 138 G CA 0.699 45.684 45.100 -0.190 0.000 0.676 138 G HN 0.434 nan 8.290 nan 0.000 0.528 139 M N -0.622 118.892 119.600 -0.143 0.000 2.444 139 M HA 0.748 5.228 4.480 0.001 0.000 0.319 139 M C 0.659 176.880 176.300 -0.131 0.000 1.183 139 M CA -1.061 54.169 55.300 -0.117 0.000 1.032 139 M CB 0.963 33.502 32.600 -0.102 0.000 1.569 139 M HN 0.073 nan 8.290 nan 0.000 0.468 140 R N 1.093 121.512 120.500 -0.135 0.000 2.756 140 R HA 0.182 4.522 4.340 0.001 0.000 0.264 140 R C -1.886 174.262 176.300 -0.254 0.000 1.026 140 R CA -1.027 54.929 56.100 -0.240 0.000 1.121 140 R CB -0.242 29.929 30.300 -0.215 0.000 0.999 140 R HN 0.545 nan 8.270 nan 0.000 0.449 141 P HA -0.123 nan 4.420 nan 0.000 0.251 141 P C 0.107 177.376 177.300 -0.052 0.000 1.289 141 P CA 0.379 63.321 63.100 -0.264 0.000 0.676 141 P CB -0.005 31.487 31.700 -0.347 0.000 1.294 142 W N -2.426 118.966 121.300 0.153 0.000 2.655 142 W HA -0.249 4.411 4.660 0.001 0.000 0.253 142 W C 2.029 178.622 176.519 0.122 0.000 0.978 142 W CA 0.330 57.758 57.345 0.139 0.000 0.527 142 W CB -2.595 26.942 29.460 0.128 0.000 1.983 142 W HN 0.164 nan 8.180 nan 0.000 1.579 143 I N 0.776 121.514 120.570 0.279 0.000 2.163 143 I HA -0.339 3.832 4.170 0.001 0.000 0.243 143 I C 2.567 178.806 176.117 0.204 0.000 1.085 143 I CA 2.269 63.685 61.300 0.193 0.000 1.347 143 I CB -0.748 37.317 38.000 0.108 0.000 1.044 143 I HN 0.234 nan 8.210 nan 0.000 0.408 144 C N -0.557 118.871 119.300 0.214 0.000 2.409 144 C HA -0.081 4.380 4.460 0.001 0.000 0.284 144 C C 2.538 177.696 174.990 0.280 0.000 1.354 144 C CA 0.049 59.210 59.018 0.239 0.000 1.787 144 C CB -1.585 26.291 27.740 0.227 0.000 1.900 144 C HN 0.344 nan 8.230 nan 0.000 0.520 145 V N 1.359 121.446 119.914 0.288 0.000 2.871 145 V HA 0.025 4.145 4.120 0.001 0.000 0.256 145 V C 3.012 179.202 176.094 0.161 0.000 1.082 145 V CA 1.700 64.172 62.300 0.286 0.000 1.105 145 V CB -0.832 31.194 31.823 0.338 0.000 0.713 145 V HN 0.723 nan 8.190 nan 0.000 0.473 146 A N -0.836 122.049 122.820 0.108 0.000 1.897 146 A HA -0.200 4.120 4.320 0.001 0.000 0.215 146 A C 2.059 179.638 177.584 -0.008 0.000 1.181 146 A CA 1.376 53.386 52.037 -0.045 0.000 0.620 146 A CB -0.661 18.348 19.000 0.016 0.000 0.821 146 A HN 0.598 nan 8.150 nan 0.000 0.443 147 Y N 1.757 122.061 120.300 0.007 0.000 2.632 147 Y HA -0.080 4.470 4.550 0.001 0.000 0.301 147 Y C 2.441 178.377 175.900 0.059 0.000 1.172 147 Y CA 0.892 59.018 58.100 0.044 0.000 1.328 147 Y CB -0.239 38.295 38.460 0.124 0.000 1.016 147 Y HN 0.416 nan 8.280 nan 0.000 0.529 148 S N -0.904 114.821 115.700 0.042 0.000 2.461 148 S HA -0.035 4.435 4.470 0.001 0.000 0.228 148 S C 2.115 176.739 174.600 0.040 0.000 1.005 148 S CA 0.522 58.765 58.200 0.073 0.000 0.942 148 S CB -0.519 62.870 63.200 0.315 0.000 0.776 148 S HN 0.432 nan 8.310 nan 0.000 0.514 149 A N 3.395 126.110 122.820 -0.176 0.000 1.840 149 A HA 0.194 4.514 4.320 0.001 0.000 0.214 149 A C 0.361 177.848 177.584 -0.163 0.000 1.198 149 A CA 1.026 52.899 52.037 -0.273 0.000 0.608 149 A CB -1.545 17.084 19.000 -0.618 0.000 0.839 149 A HN 0.586 nan 8.150 nan 0.000 0.443 150 P HA -0.139 nan 4.420 nan 0.000 0.218 150 P C 1.647 178.847 177.300 -0.167 0.000 1.149 150 P CA 1.018 64.018 63.100 -0.168 0.000 0.817 150 P CB -0.131 31.486 31.700 -0.138 0.000 0.785 151 L N 0.724 121.756 121.223 -0.319 0.000 2.005 151 L HA 0.010 4.350 4.340 0.001 0.000 0.207 151 L C 2.473 179.417 176.870 0.124 0.000 1.072 151 L CA 2.098 56.846 54.840 -0.153 0.000 0.744 151 L CB -1.720 40.168 42.059 -0.286 0.000 0.895 151 L HN -0.095 nan 8.230 nan 0.000 0.433 152 A N -1.619 121.240 122.820 0.066 0.000 2.186 152 A HA -0.161 4.160 4.320 0.001 0.000 0.219 152 A C 2.271 179.946 177.584 0.152 0.000 1.159 152 A CA 1.850 53.959 52.037 0.119 0.000 0.680 152 A CB -0.682 18.390 19.000 0.120 0.000 0.787 152 A HN 0.596 nan 8.150 nan 0.000 0.467 153 S N -0.504 115.250 115.700 0.091 0.000 2.371 153 S HA 0.186 4.656 4.470 0.001 0.000 0.219 153 S C 2.395 177.010 174.600 0.025 0.000 1.040 153 S CA 0.662 58.882 58.200 0.034 0.000 0.958 153 S CB -0.530 62.648 63.200 -0.037 0.000 0.860 153 S HN 0.791 nan 8.310 nan 0.000 0.487 154 A N 1.275 124.130 122.820 0.058 0.000 1.927 154 A HA -0.152 4.168 4.320 0.001 0.000 0.220 154 A C 1.865 179.544 177.584 0.157 0.000 1.185 154 A CA 1.657 53.737 52.037 0.071 0.000 0.639 154 A CB -1.076 18.157 19.000 0.389 0.000 0.820 154 A HN 0.430 nan 8.150 nan 0.000 0.451 155 F N -0.022 120.024 119.950 0.160 0.000 2.095 155 F HA -0.154 4.373 4.527 0.001 0.000 0.298 155 F C 2.819 178.717 175.800 0.163 0.000 1.104 155 F CA 1.474 59.587 58.000 0.188 0.000 1.232 155 F CB -0.452 38.627 39.000 0.132 0.000 0.987 155 F HN 0.273 nan 8.300 nan 0.000 0.475 156 A N -0.814 122.178 122.820 0.286 0.000 1.902 156 A HA -0.144 4.176 4.320 0.001 0.000 0.217 156 A C 2.308 179.984 177.584 0.155 0.000 1.181 156 A CA 1.914 54.076 52.037 0.208 0.000 0.623 156 A CB -1.188 17.896 19.000 0.139 0.000 0.818 156 A HN 0.211 nan 8.150 nan 0.000 0.443 157 V N -1.800 118.099 119.914 -0.024 0.000 2.719 157 V HA -0.056 4.064 4.120 0.001 0.000 0.252 157 V C 1.736 177.699 176.094 -0.218 0.000 1.065 157 V CA 1.351 63.510 62.300 -0.235 0.000 1.086 157 V CB -0.558 30.918 31.823 -0.578 0.000 0.700 157 V HN 0.558 nan 8.190 nan 0.000 0.467 158 F N -1.808 118.163 119.950 0.035 0.000 2.717 158 F HA 0.314 4.841 4.527 0.001 0.000 0.295 158 F C 1.345 177.243 175.800 0.162 0.000 1.117 158 F CA 0.299 58.330 58.000 0.051 0.000 1.361 158 F CB 0.532 39.504 39.000 -0.047 0.000 1.112 158 F HN 0.099 nan 8.300 nan 0.000 0.594 159 L N -1.735 119.707 121.223 0.366 0.000 2.658 159 L HA 0.274 4.614 4.340 0.001 0.000 0.222 159 L C 1.663 178.695 176.870 0.271 0.000 1.033 159 L CA 0.633 55.694 54.840 0.368 0.000 0.949 159 L CB -0.419 41.866 42.059 0.376 0.000 1.698 159 L HN -0.237 nan 8.230 nan 0.000 0.498 160 I N 0.070 120.812 120.570 0.287 0.000 2.142 160 I HA -0.254 3.916 4.170 0.001 0.000 0.240 160 I C 2.484 178.659 176.117 0.098 0.000 1.078 160 I CA 1.792 63.225 61.300 0.222 0.000 1.343 160 I CB -1.402 36.756 38.000 0.263 0.000 1.046 160 I HN 0.359 nan 8.210 nan 0.000 0.405 161 Y N 2.230 122.571 120.300 0.067 0.000 2.151 161 Y HA -0.177 4.374 4.550 0.001 0.000 0.284 161 Y C -0.383 175.518 175.900 0.001 0.000 1.166 161 Y CA 1.891 60.023 58.100 0.053 0.000 1.163 161 Y CB -1.801 36.803 38.460 0.241 0.000 0.974 161 Y HN 0.140 nan 8.280 nan 0.000 0.511 162 P HA -0.147 nan 4.420 nan 0.000 0.216 162 P C 1.865 178.951 177.300 -0.356 0.000 1.153 162 P CA 2.020 64.967 63.100 -0.256 0.000 0.844 162 P CB -0.045 31.509 31.700 -0.244 0.000 0.787 163 I N -0.614 119.805 120.570 -0.251 0.000 2.127 163 I HA -0.230 3.940 4.170 0.001 0.000 0.241 163 I C 2.516 178.521 176.117 -0.188 0.000 1.075 163 I CA 2.014 63.218 61.300 -0.159 0.000 1.334 163 I CB -1.355 36.657 38.000 0.021 0.000 1.040 163 I HN 0.017 nan 8.210 nan 0.000 0.405 164 G N -0.036 108.559 108.800 -0.342 0.000 2.476 164 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 164 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 164 G C 1.515 176.163 174.900 -0.419 0.000 1.164 164 G CA 0.503 45.239 45.100 -0.606 0.000 0.768 164 G HN 0.319 nan 8.290 nan 0.000 0.560 165 Q N 0.042 119.553 119.800 -0.481 0.000 2.472 165 Q HA 0.126 4.466 4.340 0.001 0.000 0.208 165 Q C 1.921 177.791 176.000 -0.216 0.000 0.958 165 Q CA 0.800 56.381 55.803 -0.371 0.000 0.932 165 Q CB 0.196 28.622 28.738 -0.520 0.000 1.007 165 Q HN 0.651 nan 8.270 nan 0.000 0.508 166 G N 0.899 109.582 108.800 -0.194 0.000 2.157 166 G HA2 -0.237 3.724 3.960 0.001 0.000 0.248 166 G HA3 -0.237 3.724 3.960 0.001 0.000 0.248 166 G C 0.115 174.944 174.900 -0.119 0.000 0.979 166 G CA 0.552 45.581 45.100 -0.118 0.000 0.650 166 G HN 0.433 nan 8.290 nan 0.000 0.529 167 S N -2.037 113.552 115.700 -0.185 0.000 2.543 167 S HA 0.641 5.111 4.470 0.001 0.000 0.274 167 S C 0.288 174.781 174.600 -0.177 0.000 1.149 167 S CA -0.098 58.020 58.200 -0.137 0.000 0.866 167 S CB 0.473 63.638 63.200 -0.058 0.000 1.111 167 S HN 0.429 nan 8.310 nan 0.000 0.457 168 F N 2.366 122.359 119.950 0.072 0.000 2.558 168 F HA 0.060 4.588 4.527 0.001 0.000 0.298 168 F C 2.696 178.515 175.800 0.031 0.000 1.119 168 F CA 0.982 59.050 58.000 0.113 0.000 1.451 168 F CB 0.168 39.262 39.000 0.156 0.000 1.091 168 F HN 0.738 nan 8.300 nan 0.000 0.563 169 S N -1.305 114.453 115.700 0.096 0.000 2.507 169 S HA -0.155 4.315 4.470 0.001 0.000 0.235 169 S C 1.328 175.939 174.600 0.018 0.000 0.988 169 S CA 1.226 59.411 58.200 -0.024 0.000 0.944 169 S CB -0.268 62.901 63.200 -0.052 0.000 0.762 169 S HN 0.219 nan 8.310 nan 0.000 0.526 170 D N 1.490 121.941 120.400 0.086 0.000 2.340 170 D HA 0.323 4.963 4.640 0.001 0.000 0.217 170 D C 0.806 177.344 176.300 0.398 0.000 1.081 170 D CA 0.069 54.194 54.000 0.208 0.000 0.842 170 D CB 0.287 41.164 40.800 0.128 0.000 0.934 170 D HN 0.525 nan 8.370 nan 0.000 0.511 171 G N 0.286 109.256 108.800 0.282 0.000 2.537 171 G HA2 0.270 4.230 3.960 0.001 0.000 0.273 171 G HA3 0.270 4.230 3.960 0.001 0.000 0.273 171 G C 0.088 175.037 174.900 0.081 0.000 1.189 171 G CA -0.607 44.682 45.100 0.315 0.000 0.881 171 G HN 0.137 nan 8.290 nan 0.000 0.535 172 M N 1.629 121.007 119.600 -0.370 0.000 2.246 172 M HA 0.174 4.654 4.480 0.001 0.000 0.350 172 M C -2.071 174.206 176.300 -0.038 0.000 1.406 172 M CA -0.991 53.909 55.300 -0.668 0.000 1.089 172 M CB 0.904 32.722 32.600 -1.303 0.000 1.782 172 M HN 0.151 nan 8.290 nan 0.000 0.457 173 P HA 0.045 nan 4.420 nan 0.000 0.271 173 P C -1.060 176.326 177.300 0.144 0.000 1.233 173 P CA -0.003 63.110 63.100 0.021 0.000 0.789 173 P CB 0.400 32.081 31.700 -0.031 0.000 0.951 174 L N 1.412 122.759 121.223 0.207 0.000 2.512 174 L HA 0.600 4.941 4.340 0.001 0.000 0.247 174 L C 0.753 177.775 176.870 0.252 0.000 1.204 174 L CA -0.026 54.964 54.840 0.250 0.000 1.153 174 L CB -0.496 41.769 42.059 0.343 0.000 1.415 174 L HN 0.513 nan 8.230 nan 0.000 0.406 175 G N 0.011 108.888 108.800 0.129 0.000 2.547 175 G HA2 0.318 4.279 3.960 0.001 0.000 0.291 175 G HA3 0.318 4.279 3.960 0.001 0.000 0.291 175 G C 0.348 175.214 174.900 -0.057 0.000 1.471 175 G CA -0.744 44.434 45.100 0.129 0.000 0.798 175 G HN -0.052 nan 8.290 nan 0.000 0.504 176 I N 0.705 121.222 120.570 -0.088 0.000 2.045 176 I HA -0.156 4.015 4.170 0.001 0.000 0.233 176 I C 2.830 178.489 176.117 -0.762 0.000 1.048 176 I CA 2.045 63.137 61.300 -0.346 0.000 1.313 176 I CB -1.512 36.388 38.000 -0.167 0.000 1.043 176 I HN 0.462 nan 8.210 nan 0.000 0.393 177 S N 1.028 116.472 115.700 -0.426 0.000 2.383 177 S HA -0.117 4.353 4.470 0.001 0.000 0.229 177 S C 2.109 176.602 174.600 -0.178 0.000 1.030 177 S CA 1.261 59.308 58.200 -0.255 0.000 1.002 177 S CB -0.851 62.367 63.200 0.030 0.000 0.829 177 S HN 0.685 nan 8.310 nan 0.000 0.467 178 G N 1.069 109.785 108.800 -0.140 0.000 2.448 178 G HA2 -0.185 3.775 3.960 0.001 0.000 0.219 178 G HA3 -0.185 3.775 3.960 0.001 0.000 0.219 178 G C 1.387 176.263 174.900 -0.040 0.000 1.127 178 G CA 1.447 46.514 45.100 -0.055 0.000 0.766 178 G HN 0.498 nan 8.290 nan 0.000 0.552 179 T N 1.132 115.581 114.554 -0.175 0.000 2.851 179 T HA -0.002 4.348 4.350 0.001 0.000 0.262 179 T C 1.984 176.726 174.700 0.071 0.000 1.043 179 T CA 0.693 62.734 62.100 -0.098 0.000 1.140 179 T CB -0.262 68.474 68.868 -0.219 0.000 0.872 179 T HN 0.198 nan 8.240 nan 0.000 0.446 180 F N 2.355 122.356 119.950 0.085 0.000 2.216 180 F HA -0.021 4.506 4.527 0.000 0.000 0.300 180 F C 2.363 178.210 175.800 0.078 0.000 1.085 180 F CA -0.180 57.861 58.000 0.068 0.000 1.326 180 F CB -1.107 37.922 39.000 0.048 0.000 1.027 180 F HN 0.190 nan 8.300 nan 0.000 0.497 181 N N 0.245 119.090 118.700 0.242 0.000 2.080 181 N HA -0.237 4.503 4.740 0.001 0.000 0.189 181 N C 2.077 177.707 175.510 0.201 0.000 1.036 181 N CA 1.117 54.278 53.050 0.185 0.000 0.846 181 N CB -0.556 38.015 38.487 0.141 0.000 1.015 181 N HN 0.234 nan 8.380 nan 0.000 0.423 182 F N 1.829 121.817 119.950 0.063 0.000 2.120 182 F HA -0.165 4.363 4.527 0.001 0.000 0.300 182 F C 2.417 178.263 175.800 0.076 0.000 1.095 182 F CA 1.490 59.525 58.000 0.060 0.000 1.249 182 F CB -0.303 38.692 39.000 -0.008 0.000 0.995 182 F HN 0.048 nan 8.300 nan 0.000 0.480 183 M N -0.231 119.424 119.600 0.092 0.000 2.062 183 M HA -0.202 4.279 4.480 0.001 0.000 0.259 183 M C 2.336 178.638 176.300 0.003 0.000 1.076 183 M CA 1.947 57.243 55.300 -0.007 0.000 1.122 183 M CB -0.779 31.881 32.600 0.100 0.000 1.312 183 M HN 0.121 nan 8.290 nan 0.000 0.412 184 I N 0.001 120.599 120.570 0.047 0.000 2.151 184 I HA -0.293 3.877 4.170 0.001 0.000 0.243 184 I C 2.362 178.460 176.117 -0.033 0.000 1.080 184 I CA 1.345 62.654 61.300 0.015 0.000 1.339 184 I CB -0.610 37.414 38.000 0.039 0.000 1.039 184 I HN 0.129 nan 8.210 nan 0.000 0.409 185 V N 0.448 120.340 119.914 -0.037 0.000 2.307 185 V HA -0.285 3.836 4.120 0.001 0.000 0.245 185 V C 2.264 178.258 176.094 -0.167 0.000 1.045 185 V CA 1.748 63.970 62.300 -0.129 0.000 1.024 185 V CB -0.763 31.018 31.823 -0.069 0.000 0.651 185 V HN 0.261 nan 8.190 nan 0.000 0.449 186 F N 1.171 120.933 119.950 -0.313 0.000 2.027 186 F HA -0.371 4.156 4.527 0.001 0.000 0.297 186 F C 2.735 178.417 175.800 -0.198 0.000 1.129 186 F CA 2.632 60.439 58.000 -0.323 0.000 1.195 186 F CB -0.562 38.102 39.000 -0.561 0.000 0.960 186 F HN 0.181 nan 8.300 nan 0.000 0.485 187 Q N 0.706 120.524 119.800 0.030 0.000 2.118 187 Q HA -0.260 4.081 4.340 0.001 0.000 0.211 187 Q C 2.028 177.959 176.000 -0.116 0.000 0.998 187 Q CA 2.523 58.309 55.803 -0.029 0.000 0.872 187 Q CB -0.918 27.802 28.738 -0.030 0.000 0.925 187 Q HN 0.477 nan 8.270 nan 0.000 0.414 188 A N 0.228 122.949 122.820 -0.165 0.000 1.902 188 A HA -0.183 4.138 4.320 0.001 0.000 0.217 188 A C 1.879 179.297 177.584 -0.275 0.000 1.181 188 A CA 1.677 53.591 52.037 -0.204 0.000 0.623 188 A CB -0.506 18.346 19.000 -0.248 0.000 0.818 188 A HN 0.608 nan 8.150 nan 0.000 0.443 189 E N -1.692 118.262 120.200 -0.409 0.000 2.318 189 E HA -0.043 4.307 4.350 0.001 0.000 0.193 189 E C 0.898 177.057 176.600 -0.736 0.000 0.998 189 E CA 0.743 56.800 56.400 -0.571 0.000 0.859 189 E CB -0.006 29.278 29.700 -0.693 0.000 0.812 189 E HN 0.743 nan 8.360 nan 0.000 0.492 190 H N -0.573 118.289 119.070 -0.348 0.000 3.440 190 H HA 0.094 4.650 4.556 0.001 0.000 0.259 190 H C 0.114 175.341 175.328 -0.169 0.000 1.120 190 H CA -0.032 55.828 56.048 -0.314 0.000 1.191 190 H CB 0.569 29.982 29.762 -0.582 0.000 1.537 190 H HN 0.034 nan 8.280 nan 0.000 0.547 191 N N 1.466 120.140 118.700 -0.044 0.000 2.667 191 N HA -0.197 4.544 4.740 0.001 0.000 0.263 191 N C 0.888 176.422 175.510 0.041 0.000 1.038 191 N CA 0.384 53.429 53.050 -0.009 0.000 0.749 191 N CB -1.530 36.949 38.487 -0.013 0.000 0.892 191 N HN 0.545 nan 8.380 nan 0.000 0.546 192 I N 0.538 121.138 120.570 0.049 0.000 2.315 192 I HA -0.191 3.980 4.170 0.001 0.000 0.248 192 I C 1.862 177.962 176.117 -0.029 0.000 1.117 192 I CA 0.804 62.140 61.300 0.061 0.000 1.404 192 I CB 0.011 38.073 38.000 0.104 0.000 1.071 192 I HN 0.481 nan 8.210 nan 0.000 0.419 193 L N 0.163 121.311 121.223 -0.126 0.000 2.263 193 L HA -0.211 4.129 4.340 0.001 0.000 0.216 193 L C 1.717 178.637 176.870 0.082 0.000 1.111 193 L CA 0.886 55.659 54.840 -0.111 0.000 0.773 193 L CB -0.430 41.588 42.059 -0.069 0.000 0.906 193 L HN 0.356 nan 8.230 nan 0.000 0.439 194 M N -1.287 118.388 119.600 0.125 0.000 2.626 194 M HA 0.148 4.628 4.480 0.001 0.000 0.262 194 M C -0.044 176.408 176.300 0.253 0.000 1.256 194 M CA 0.346 55.777 55.300 0.218 0.000 0.981 194 M CB -0.742 31.975 32.600 0.194 0.000 1.492 194 M HN 0.062 nan 8.290 nan 0.000 0.474 195 H N 0.355 119.500 119.070 0.125 0.000 2.489 195 H HA 0.304 4.860 4.556 0.001 0.000 0.343 195 H C -2.150 173.269 175.328 0.151 0.000 1.086 195 H CA -1.583 54.489 56.048 0.041 0.000 1.198 195 H CB 2.355 32.119 29.762 0.003 0.000 1.490 195 H HN -0.099 nan 8.280 nan 0.000 0.504 196 P HA -0.196 nan 4.420 nan 0.000 0.216 196 P C 1.375 178.957 177.300 0.470 0.000 1.157 196 P CA 1.221 64.479 63.100 0.263 0.000 0.880 196 P CB 0.056 31.821 31.700 0.108 0.000 0.791 197 F N -1.697 118.489 119.950 0.394 0.000 2.134 197 F HA -0.192 4.336 4.527 0.001 0.000 0.299 197 F C 2.574 178.469 175.800 0.158 0.000 1.097 197 F CA 0.952 59.097 58.000 0.240 0.000 1.264 197 F CB -1.775 37.378 39.000 0.254 0.000 1.001 197 F HN 0.168 nan 8.300 nan 0.000 0.479 198 H N 0.554 119.802 119.070 0.296 0.000 2.357 198 H HA -0.123 4.433 4.556 0.001 0.000 0.301 198 H C 1.916 177.298 175.328 0.090 0.000 1.082 198 H CA 1.880 58.005 56.048 0.128 0.000 1.342 198 H CB -0.004 29.814 29.762 0.094 0.000 1.389 198 H HN 0.329 nan 8.280 nan 0.000 0.511 199 Q N 0.262 120.206 119.800 0.241 0.000 2.096 199 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 199 Q C 2.809 178.828 176.000 0.033 0.000 0.982 199 Q CA 1.442 57.334 55.803 0.148 0.000 0.850 199 Q CB 0.033 28.884 28.738 0.189 0.000 0.901 199 Q HN 0.426 nan 8.270 nan 0.000 0.422 200 L N -0.112 121.125 121.223 0.024 0.000 2.131 200 L HA -0.140 4.200 4.340 0.001 0.000 0.210 200 L C 2.346 179.162 176.870 -0.091 0.000 1.092 200 L CA 1.006 55.806 54.840 -0.065 0.000 0.759 200 L CB -0.771 41.189 42.059 -0.164 0.000 0.903 200 L HN 0.376 nan 8.230 nan 0.000 0.435 201 G N -0.327 108.405 108.800 -0.113 0.000 2.421 201 G HA2 -0.277 3.683 3.960 0.001 0.000 0.216 201 G HA3 -0.277 3.683 3.960 0.001 0.000 0.216 201 G C 1.663 176.413 174.900 -0.250 0.000 1.171 201 G CA 1.047 46.027 45.100 -0.199 0.000 0.775 201 G HN 0.299 nan 8.290 nan 0.000 0.543 202 V N 0.763 120.481 119.914 -0.325 0.000 2.626 202 V HA 0.163 4.283 4.120 0.001 0.000 0.252 202 V C 2.874 178.853 176.094 -0.192 0.000 1.067 202 V CA 2.096 64.160 62.300 -0.394 0.000 1.081 202 V CB -0.496 31.046 31.823 -0.469 0.000 0.686 202 V HN 0.430 nan 8.190 nan 0.000 0.468 203 A N 0.745 123.557 122.820 -0.013 0.000 1.873 203 A HA 0.043 4.364 4.320 0.001 0.000 0.215 203 A C 2.414 180.188 177.584 0.317 0.000 1.186 203 A CA 1.825 53.982 52.037 0.201 0.000 0.616 203 A CB -1.553 17.547 19.000 0.168 0.000 0.823 203 A HN 0.710 nan 8.150 nan 0.000 0.442 204 G N -0.696 108.140 108.800 0.060 0.000 2.418 204 G HA2 -0.099 3.862 3.960 0.001 0.000 0.217 204 G HA3 -0.099 3.862 3.960 0.001 0.000 0.217 204 G C 1.513 176.516 174.900 0.172 0.000 1.158 204 G CA 1.309 46.434 45.100 0.043 0.000 0.771 204 G HN 0.315 nan 8.290 nan 0.000 0.545 205 V N 0.075 120.008 119.914 0.033 0.000 2.283 205 V HA -0.021 4.099 4.120 0.001 0.000 0.243 205 V C 2.421 178.594 176.094 0.132 0.000 1.039 205 V CA 1.314 63.624 62.300 0.016 0.000 1.016 205 V CB -0.643 31.112 31.823 -0.113 0.000 0.650 205 V HN 0.409 nan 8.190 nan 0.000 0.449 206 F N 0.887 120.843 119.950 0.010 0.000 2.046 206 F HA -0.173 4.354 4.527 0.001 0.000 0.297 206 F C 2.536 178.267 175.800 -0.116 0.000 1.123 206 F CA 1.164 59.143 58.000 -0.036 0.000 1.199 206 F CB -0.810 38.179 39.000 -0.018 0.000 0.972 206 F HN 0.296 nan 8.300 nan 0.000 0.474 207 G N -0.028 108.862 108.800 0.150 0.000 2.529 207 G HA2 -0.286 3.675 3.960 0.001 0.000 0.219 207 G HA3 -0.286 3.675 3.960 0.001 0.000 0.219 207 G C 1.779 176.392 174.900 -0.478 0.000 1.177 207 G CA 1.029 45.916 45.100 -0.354 0.000 0.773 207 G HN 0.516 nan 8.290 nan 0.000 0.573 208 G N 1.281 110.112 108.800 0.051 0.000 2.628 208 G HA2 -0.071 3.890 3.960 0.001 0.000 0.217 208 G HA3 -0.071 3.890 3.960 0.001 0.000 0.217 208 G C 2.141 177.042 174.900 0.002 0.000 1.240 208 G CA 2.174 47.339 45.100 0.107 0.000 0.792 208 G HN 0.839 nan 8.290 nan 0.000 0.593 209 A N 0.336 123.159 122.820 0.005 0.000 1.927 209 A HA -0.080 4.241 4.320 0.001 0.000 0.220 209 A C 2.412 179.952 177.584 -0.073 0.000 1.185 209 A CA 1.815 53.847 52.037 -0.008 0.000 0.639 209 A CB -0.528 18.491 19.000 0.031 0.000 0.820 209 A HN 0.457 nan 8.150 nan 0.000 0.451 210 L N -1.564 119.544 121.223 -0.192 0.000 1.943 210 L HA -0.189 4.152 4.340 0.001 0.000 0.215 210 L C 2.504 179.267 176.870 -0.178 0.000 1.074 210 L CA 2.265 56.935 54.840 -0.284 0.000 0.759 210 L CB -0.488 41.235 42.059 -0.560 0.000 0.888 210 L HN 0.401 nan 8.230 nan 0.000 0.433 211 F N -0.182 119.704 119.950 -0.107 0.000 2.120 211 F HA -0.294 4.233 4.527 0.001 0.000 0.300 211 F C 2.959 178.726 175.800 -0.056 0.000 1.095 211 F CA 1.295 59.236 58.000 -0.098 0.000 1.249 211 F CB -1.800 37.112 39.000 -0.147 0.000 0.995 211 F HN 0.358 nan 8.300 nan 0.000 0.480 212 C N 0.358 119.731 119.300 0.120 0.000 2.403 212 C HA -0.161 4.300 4.460 0.001 0.000 0.277 212 C C 3.035 178.053 174.990 0.047 0.000 1.248 212 C CA 1.313 60.368 59.018 0.062 0.000 1.762 212 C CB -1.511 26.246 27.740 0.029 0.000 2.014 212 C HN 0.467 nan 8.230 nan 0.000 0.486 213 A N -0.350 122.481 122.820 0.019 0.000 1.898 213 A HA 0.015 4.335 4.320 0.001 0.000 0.214 213 A C 2.237 179.816 177.584 -0.009 0.000 1.183 213 A CA 1.588 53.621 52.037 -0.006 0.000 0.622 213 A CB -0.557 18.425 19.000 -0.028 0.000 0.824 213 A HN 0.548 nan 8.150 nan 0.000 0.444 214 M N -0.947 118.658 119.600 0.009 0.000 2.126 214 M HA -0.168 4.312 4.480 0.001 0.000 0.259 214 M C 2.113 178.371 176.300 -0.070 0.000 1.073 214 M CA 2.361 57.637 55.300 -0.039 0.000 1.103 214 M CB -1.621 30.965 32.600 -0.024 0.000 1.284 214 M HN 0.702 nan 8.290 nan 0.000 0.420 215 H N -0.307 118.708 119.070 -0.092 0.000 2.287 215 H HA -0.163 4.393 4.556 0.001 0.000 0.292 215 H C 1.901 177.152 175.328 -0.127 0.000 1.068 215 H CA 3.027 59.001 56.048 -0.123 0.000 1.192 215 H CB -0.935 28.749 29.762 -0.130 0.000 1.360 215 H HN 0.470 nan 8.280 nan 0.000 0.516 216 G N -0.884 107.927 108.800 0.018 0.000 2.740 216 G HA2 -0.444 3.517 3.960 0.001 0.000 0.224 216 G HA3 -0.444 3.517 3.960 0.001 0.000 0.224 216 G C 1.980 176.799 174.900 -0.134 0.000 1.156 216 G CA 2.611 47.682 45.100 -0.048 0.000 0.766 216 G HN 0.656 nan 8.290 nan 0.000 0.623 217 S N 0.349 115.979 115.700 -0.117 0.000 2.335 217 S HA -0.002 4.469 4.470 0.001 0.000 0.217 217 S C 2.284 176.785 174.600 -0.164 0.000 1.032 217 S CA 1.334 59.463 58.200 -0.119 0.000 0.985 217 S CB -0.536 62.617 63.200 -0.078 0.000 0.896 217 S HN 0.101 nan 8.310 nan 0.000 0.445 218 L N 1.885 123.002 121.223 -0.176 0.000 1.991 218 L HA -0.134 4.206 4.340 0.001 0.000 0.221 218 L C 2.828 179.565 176.870 -0.223 0.000 1.079 218 L CA 1.535 56.277 54.840 -0.163 0.000 0.778 218 L CB -1.383 40.569 42.059 -0.177 0.000 0.893 218 L HN 0.264 nan 8.230 nan 0.000 0.437 219 V N -1.330 118.329 119.914 -0.425 0.000 2.220 219 V HA -0.369 3.751 4.120 0.001 0.000 0.246 219 V C 2.574 178.463 176.094 -0.342 0.000 1.049 219 V CA 2.397 64.329 62.300 -0.614 0.000 1.003 219 V CB -0.837 30.442 31.823 -0.908 0.000 0.634 219 V HN 0.627 nan 8.190 nan 0.000 0.444 220 T N -0.011 114.391 114.554 -0.254 0.000 2.778 220 T HA -0.194 4.156 4.350 0.001 0.000 0.269 220 T C 1.948 176.591 174.700 -0.095 0.000 1.050 220 T CA 2.209 64.224 62.100 -0.142 0.000 1.137 220 T CB -0.319 68.482 68.868 -0.111 0.000 0.860 220 T HN 0.745 nan 8.240 nan 0.000 0.468 221 S N 0.413 116.044 115.700 -0.115 0.000 2.470 221 S HA 0.039 4.509 4.470 0.001 0.000 0.225 221 S C 1.589 176.151 174.600 -0.063 0.000 1.006 221 S CA 0.687 58.826 58.200 -0.102 0.000 0.934 221 S CB -0.184 62.918 63.200 -0.163 0.000 0.778 221 S HN 0.556 nan 8.310 nan 0.000 0.517 222 S N 1.403 117.090 115.700 -0.020 0.000 2.449 222 S HA 0.514 4.984 4.470 0.001 0.000 0.237 222 S C -0.151 174.533 174.600 0.141 0.000 1.214 222 S CA -0.880 57.360 58.200 0.066 0.000 1.226 222 S CB -0.567 62.713 63.200 0.134 0.000 0.904 222 S HN 0.410 nan 8.310 nan 0.000 0.490 223 L N 1.618 122.896 121.223 0.092 0.000 2.312 223 L HA 0.529 4.869 4.340 0.001 0.000 0.281 223 L C 0.214 177.142 176.870 0.097 0.000 1.070 223 L CA -1.015 53.901 54.840 0.126 0.000 0.805 223 L CB 1.095 43.206 42.059 0.087 0.000 1.174 223 L HN 0.328 nan 8.230 nan 0.000 0.434 224 I N 3.092 123.726 120.570 0.106 0.000 2.598 224 I HA 0.076 4.246 4.170 0.001 0.000 0.284 224 I C 0.871 177.029 176.117 0.068 0.000 1.140 224 I CA -0.036 61.308 61.300 0.074 0.000 1.420 224 I CB 0.213 38.253 38.000 0.066 0.000 1.387 224 I HN 0.619 nan 8.210 nan 0.000 0.553 225 R N 5.809 126.340 120.500 0.051 0.000 2.449 225 R HA 0.066 4.407 4.340 0.001 0.000 0.296 225 R C -0.235 176.093 176.300 0.047 0.000 1.047 225 R CA 0.386 56.514 56.100 0.047 0.000 1.018 225 R CB 0.468 30.788 30.300 0.034 0.000 0.962 225 R HN 0.711 nan 8.270 nan 0.000 0.428 226 E N 1.182 121.415 120.200 0.055 0.000 2.713 226 E HA 0.041 4.391 4.350 0.001 0.000 0.199 226 E C -1.031 175.603 176.600 0.056 0.000 0.940 226 E CA 0.001 56.432 56.400 0.052 0.000 1.310 226 E CB 1.339 31.075 29.700 0.059 0.000 1.129 226 E HN 0.823 nan 8.360 nan 0.000 0.557 227 T N -2.259 112.330 114.554 0.057 0.000 2.932 227 T HA 0.569 4.919 4.350 0.001 0.000 0.289 227 T C 0.562 175.282 174.700 0.034 0.000 1.039 227 T CA -0.681 61.453 62.100 0.057 0.000 1.024 227 T CB 1.818 70.737 68.868 0.084 0.000 1.090 227 T HN -0.167 nan 8.240 nan 0.000 0.496 228 T N 1.335 115.901 114.554 0.019 0.000 2.726 228 T HA 0.165 4.515 4.350 0.001 0.000 0.294 228 T C 1.229 175.935 174.700 0.011 0.000 1.013 228 T CA -0.365 61.739 62.100 0.007 0.000 0.996 228 T CB 0.529 69.391 68.868 -0.011 0.000 1.016 228 T HN 0.877 nan 8.240 nan 0.000 0.529 229 E N 0.664 120.868 120.200 0.005 0.000 2.208 229 E HA -0.069 4.282 4.350 0.001 0.000 0.193 229 E C 1.275 177.879 176.600 0.005 0.000 0.988 229 E CA 0.878 57.282 56.400 0.007 0.000 0.828 229 E CB -0.148 29.554 29.700 0.003 0.000 0.763 229 E HN 0.746 nan 8.360 nan 0.000 0.478 230 T N -1.386 113.168 114.554 -0.001 0.000 3.393 230 T HA 0.348 4.698 4.350 0.001 0.000 0.255 230 T C -0.227 174.464 174.700 -0.014 0.000 1.008 230 T CA -0.681 61.416 62.100 -0.005 0.000 1.053 230 T CB -0.046 68.816 68.868 -0.010 0.000 1.120 230 T HN 0.119 nan 8.240 nan 0.000 0.538 231 E N 1.017 121.215 120.200 -0.003 0.000 2.290 231 E HA 0.419 4.770 4.350 0.001 0.000 0.274 231 E C -0.700 175.933 176.600 0.055 0.000 0.889 231 E CA -0.618 55.772 56.400 -0.016 0.000 0.760 231 E CB 2.078 31.752 29.700 -0.042 0.000 1.206 231 E HN 0.161 nan 8.360 nan 0.000 0.419 232 S N 3.071 118.841 115.700 0.117 0.000 2.673 232 S HA -0.003 4.467 4.470 0.001 0.000 0.308 232 S C 1.155 175.889 174.600 0.223 0.000 1.246 232 S CA 0.590 58.921 58.200 0.217 0.000 1.077 232 S CB 0.476 63.921 63.200 0.408 0.000 0.814 232 S HN 0.631 nan 8.310 nan 0.000 0.503 233 A N 4.982 127.880 122.820 0.130 0.000 2.186 233 A HA -0.110 4.211 4.320 0.001 0.000 0.219 233 A C 1.977 179.632 177.584 0.117 0.000 1.159 233 A CA 1.641 53.742 52.037 0.107 0.000 0.680 233 A CB -0.746 18.292 19.000 0.063 0.000 0.787 233 A HN 0.984 nan 8.150 nan 0.000 0.467 234 N N -1.766 117.002 118.700 0.113 0.000 2.216 234 N HA -0.121 4.620 4.740 0.001 0.000 0.183 234 N C 1.187 176.721 175.510 0.041 0.000 1.017 234 N CA 0.988 54.060 53.050 0.036 0.000 0.861 234 N CB -0.229 38.218 38.487 -0.066 0.000 0.986 234 N HN 0.588 nan 8.380 nan 0.000 0.428 235 Y N 0.907 121.253 120.300 0.076 0.000 2.365 235 Y HA -0.107 4.444 4.550 0.001 0.000 0.287 235 Y C 2.278 178.233 175.900 0.092 0.000 1.162 235 Y CA 0.844 58.991 58.100 0.079 0.000 1.260 235 Y CB -0.562 37.927 38.460 0.049 0.000 0.976 235 Y HN 0.083 nan 8.280 nan 0.000 0.548 236 G N -1.824 107.106 108.800 0.216 0.000 3.135 236 G HA2 -0.122 3.838 3.960 0.001 0.000 0.208 236 G HA3 -0.122 3.838 3.960 0.001 0.000 0.208 236 G C -0.611 174.406 174.900 0.194 0.000 1.212 236 G CA 0.272 45.474 45.100 0.169 0.000 0.928 236 G HN 0.384 nan 8.290 nan 0.000 0.500 237 Y N -0.172 120.166 120.300 0.063 0.000 2.433 237 Y HA 0.545 5.095 4.550 0.001 0.000 0.337 237 Y C -1.089 174.846 175.900 0.059 0.000 1.026 237 Y CA -1.359 56.775 58.100 0.056 0.000 1.037 237 Y CB 1.605 40.095 38.460 0.050 0.000 1.245 237 Y HN -0.219 nan 8.280 nan 0.000 0.443 238 K N 6.029 126.030 120.400 -0.664 0.000 2.292 238 K HA 0.257 4.577 4.320 0.001 0.000 0.257 238 K C -1.266 175.076 176.600 -0.429 0.000 0.940 238 K CA -0.840 55.244 56.287 -0.339 0.000 0.811 238 K CB 1.559 33.943 32.500 -0.195 0.000 1.120 238 K HN 0.685 nan 8.250 nan 0.000 0.428 239 F N 1.961 121.823 119.950 -0.147 0.000 2.571 239 F HA 0.229 4.757 4.527 0.001 0.000 0.390 239 F C 1.090 176.855 175.800 -0.060 0.000 1.043 239 F CA 0.888 58.897 58.000 0.014 0.000 1.164 239 F CB -0.060 38.980 39.000 0.067 0.000 1.049 239 F HN 0.816 nan 8.300 nan 0.000 0.552 240 G N 4.840 113.354 108.800 -0.478 0.000 2.526 240 G HA2 -0.187 3.773 3.960 0.001 0.000 0.225 240 G HA3 -0.187 3.773 3.960 0.001 0.000 0.225 240 G C -0.322 174.421 174.900 -0.261 0.000 1.120 240 G CA -0.403 44.429 45.100 -0.445 0.000 0.904 240 G HN 0.747 nan 8.290 nan 0.000 0.498 241 Q N -1.120 118.540 119.800 -0.233 0.000 2.221 241 Q HA 0.549 4.890 4.340 0.001 0.000 0.242 241 Q C 0.999 176.937 176.000 -0.103 0.000 0.940 241 Q CA -0.541 55.147 55.803 -0.193 0.000 0.896 241 Q CB 1.094 29.683 28.738 -0.248 0.000 1.226 241 Q HN 0.337 nan 8.270 nan 0.000 0.463 242 E N 0.624 120.776 120.200 -0.080 0.000 2.057 242 E HA -0.072 4.278 4.350 0.001 0.000 0.191 242 E C -0.362 176.220 176.600 -0.030 0.000 0.959 242 E CA 0.764 57.131 56.400 -0.054 0.000 0.828 242 E CB 0.235 29.904 29.700 -0.052 0.000 0.800 242 E HN 0.503 nan 8.360 nan 0.000 0.460 243 E N 0.750 120.936 120.200 -0.025 0.000 2.351 243 E HA 0.286 4.636 4.350 0.001 0.000 0.255 243 E C -0.052 176.560 176.600 0.020 0.000 1.188 243 E CA -0.677 55.716 56.400 -0.011 0.000 0.940 243 E CB 0.200 29.891 29.700 -0.016 0.000 1.094 243 E HN -0.156 nan 8.360 nan 0.000 0.474 244 E N -0.616 119.589 120.200 0.008 0.000 2.392 244 E HA 0.097 4.447 4.350 0.001 0.000 0.256 244 E C 0.123 176.777 176.600 0.089 0.000 1.145 244 E CA 0.196 56.615 56.400 0.031 0.000 0.929 244 E CB 0.896 30.532 29.700 -0.107 0.000 0.998 244 E HN 0.491 nan 8.360 nan 0.000 0.442 245 T N 2.100 116.776 114.554 0.204 0.000 3.054 245 T HA 0.198 4.548 4.350 0.001 0.000 0.255 245 T C -1.020 173.845 174.700 0.274 0.000 1.035 245 T CA 0.033 62.292 62.100 0.265 0.000 0.941 245 T CB -0.341 68.778 68.868 0.418 0.000 1.026 245 T HN 0.404 nan 8.240 nan 0.000 0.533 246 Y N -1.108 119.235 120.300 0.073 0.000 2.597 246 Y HA 0.633 5.183 4.550 0.001 0.000 0.340 246 Y C -0.755 175.175 175.900 0.049 0.000 1.097 246 Y CA -1.628 56.501 58.100 0.049 0.000 1.037 246 Y CB 0.634 39.112 38.460 0.030 0.000 1.305 246 Y HN -0.329 nan 8.280 nan 0.000 0.463 247 N N 3.435 122.167 118.700 0.054 0.000 2.807 247 N HA 0.091 4.831 4.740 0.001 0.000 0.259 247 N C 0.659 176.178 175.510 0.016 0.000 1.149 247 N CA 0.088 53.124 53.050 -0.023 0.000 1.042 247 N CB 0.366 38.880 38.487 0.046 0.000 1.367 247 N HN 1.018 nan 8.380 nan 0.000 0.516 248 I N 2.513 122.954 120.570 -0.216 0.000 2.800 248 I HA -0.204 3.966 4.170 0.001 0.000 0.266 248 I C 0.836 177.031 176.117 0.131 0.000 1.249 248 I CA 0.876 62.184 61.300 0.012 0.000 1.458 248 I CB 0.481 38.398 38.000 -0.138 0.000 1.093 248 I HN 0.175 nan 8.210 nan 0.000 0.466 249 V N 0.499 120.464 119.914 0.085 0.000 2.992 249 V HA 0.064 4.184 4.120 0.001 0.000 0.250 249 V C 2.465 178.646 176.094 0.145 0.000 1.090 249 V CA 1.188 63.565 62.300 0.129 0.000 1.101 249 V CB -0.353 31.514 31.823 0.072 0.000 0.743 249 V HN 0.495 nan 8.190 nan 0.000 0.468 250 A N 0.270 123.165 122.820 0.125 0.000 1.935 250 A HA 0.194 4.515 4.320 0.001 0.000 0.214 250 A C 2.368 180.057 177.584 0.174 0.000 1.178 250 A CA 1.439 53.548 52.037 0.121 0.000 0.640 250 A CB -0.496 18.561 19.000 0.095 0.000 0.825 250 A HN 0.473 nan 8.150 nan 0.000 0.447 251 A N -0.253 122.698 122.820 0.218 0.000 1.845 251 A HA -0.214 4.106 4.320 0.001 0.000 0.215 251 A C 2.063 179.843 177.584 0.326 0.000 1.195 251 A CA 2.169 54.364 52.037 0.264 0.000 0.616 251 A CB -1.080 18.094 19.000 0.290 0.000 0.832 251 A HN 0.725 nan 8.150 nan 0.000 0.443 252 H N -0.108 119.090 119.070 0.214 0.000 2.422 252 H HA -0.042 4.514 4.556 0.001 0.000 0.298 252 H C 2.048 177.462 175.328 0.144 0.000 1.098 252 H CA 1.738 57.906 56.048 0.200 0.000 1.315 252 H CB -0.707 29.145 29.762 0.150 0.000 1.382 252 H HN 0.337 nan 8.280 nan 0.000 0.523 253 G N -0.735 108.050 108.800 -0.025 0.000 2.418 253 G HA2 -0.340 3.620 3.960 0.001 0.000 0.217 253 G HA3 -0.340 3.620 3.960 0.001 0.000 0.217 253 G C 1.718 176.591 174.900 -0.045 0.000 1.158 253 G CA 0.969 46.004 45.100 -0.109 0.000 0.771 253 G HN 0.586 nan 8.290 nan 0.000 0.545 254 Y N 0.345 120.636 120.300 -0.014 0.000 2.130 254 Y HA 0.046 4.596 4.550 0.001 0.000 0.287 254 Y C 2.281 178.206 175.900 0.042 0.000 1.124 254 Y CA 1.361 59.473 58.100 0.019 0.000 1.118 254 Y CB -0.619 37.876 38.460 0.058 0.000 0.994 254 Y HN 0.126 nan 8.280 nan 0.000 0.497 255 F N 1.200 121.005 119.950 -0.241 0.000 2.202 255 F HA -0.018 4.509 4.527 0.001 0.000 0.301 255 F C 2.277 177.894 175.800 -0.304 0.000 1.082 255 F CA 1.567 59.375 58.000 -0.320 0.000 1.313 255 F CB -0.875 38.105 39.000 -0.033 0.000 1.024 255 F HN 0.142 nan 8.300 nan 0.000 0.495 256 G N -0.258 108.308 108.800 -0.390 0.000 2.443 256 G HA2 -0.190 3.771 3.960 0.001 0.000 0.219 256 G HA3 -0.190 3.771 3.960 0.001 0.000 0.219 256 G C 1.838 176.503 174.900 -0.391 0.000 1.131 256 G CA 0.354 45.169 45.100 -0.474 0.000 0.775 256 G HN 0.336 nan 8.290 nan 0.000 0.547 257 R N -0.961 119.327 120.500 -0.353 0.000 2.210 257 R HA 0.223 4.563 4.340 0.001 0.000 0.203 257 R C 2.206 178.332 176.300 -0.289 0.000 1.010 257 R CA -0.054 55.892 56.100 -0.257 0.000 1.008 257 R CB -0.213 29.976 30.300 -0.185 0.000 0.923 257 R HN 0.291 nan 8.270 nan 0.000 0.469 258 L N 0.830 121.783 121.223 -0.449 0.000 2.005 258 L HA -0.137 4.203 4.340 0.001 0.000 0.207 258 L C 1.669 178.360 176.870 -0.297 0.000 1.072 258 L CA 1.856 56.462 54.840 -0.389 0.000 0.744 258 L CB -0.090 41.694 42.059 -0.457 0.000 0.895 258 L HN 0.034 nan 8.230 nan 0.000 0.433 259 I N -2.002 118.307 120.570 -0.434 0.000 4.056 259 I HA 0.184 4.354 4.170 0.001 0.000 0.232 259 I C -0.084 175.954 176.117 -0.133 0.000 1.031 259 I CA 0.633 61.729 61.300 -0.341 0.000 1.571 259 I CB -0.801 36.834 38.000 -0.607 0.000 1.470 259 I HN 0.197 nan 8.210 nan 0.000 0.463 260 F N -0.678 119.084 119.950 -0.313 0.000 2.689 260 F HA 0.308 4.836 4.527 0.001 0.000 0.314 260 F C 0.593 176.254 175.800 -0.232 0.000 1.068 260 F CA -1.043 56.831 58.000 -0.211 0.000 1.023 260 F CB 0.358 39.298 39.000 -0.099 0.000 1.264 260 F HN 0.179 nan 8.300 nan 0.000 0.474 261 Q N 1.497 121.314 119.800 0.028 0.000 2.066 261 Q HA -0.279 4.061 4.340 0.001 0.000 0.216 261 Q C 1.095 177.001 176.000 -0.157 0.000 1.035 261 Q CA 3.440 59.139 55.803 -0.174 0.000 0.897 261 Q CB -0.391 28.122 28.738 -0.374 0.000 1.010 261 Q HN 0.854 nan 8.270 nan 0.000 0.416 262 Y N -1.172 119.289 120.300 0.267 0.000 2.639 262 Y HA 0.007 4.558 4.550 0.001 0.000 0.297 262 Y C 1.566 177.453 175.900 -0.021 0.000 1.151 262 Y CA 0.537 58.750 58.100 0.189 0.000 1.335 262 Y CB -0.003 38.621 38.460 0.274 0.000 0.994 262 Y HN 0.195 nan 8.280 nan 0.000 0.548 263 A N -0.820 121.815 122.820 -0.309 0.000 2.577 263 A HA 0.394 4.714 4.320 0.001 0.000 0.280 263 A C 0.540 177.802 177.584 -0.537 0.000 1.331 263 A CA 0.088 51.736 52.037 -0.649 0.000 0.935 263 A CB -0.096 18.026 19.000 -1.463 0.000 1.082 263 A HN 0.109 nan 8.150 nan 0.000 0.525 264 S N -0.961 114.571 115.700 -0.280 0.000 2.540 264 S HA 0.697 5.168 4.470 0.001 0.000 0.275 264 S C -0.882 173.770 174.600 0.086 0.000 1.123 264 S CA -0.524 57.654 58.200 -0.037 0.000 0.907 264 S CB 0.679 63.911 63.200 0.054 0.000 1.081 264 S HN 0.254 nan 8.310 nan 0.000 0.476 265 F N 3.156 123.200 119.950 0.157 0.000 2.399 265 F HA 0.266 4.794 4.527 0.001 0.000 0.342 265 F C 1.518 177.224 175.800 -0.158 0.000 1.106 265 F CA -0.171 57.824 58.000 -0.009 0.000 1.196 265 F CB 1.083 40.096 39.000 0.021 0.000 1.163 265 F HN 0.875 nan 8.300 nan 0.000 0.547 266 N N -0.434 118.239 118.700 -0.044 0.000 2.129 266 N HA -0.011 4.730 4.740 0.001 0.000 0.222 266 N C -0.563 174.918 175.510 -0.048 0.000 1.303 266 N CA -0.260 52.651 53.050 -0.233 0.000 0.897 266 N CB 0.156 38.342 38.487 -0.501 0.000 1.093 266 N HN 0.273 nan 8.380 nan 0.000 0.501 267 N N 0.979 119.664 118.700 -0.026 0.000 2.527 267 N HA 0.115 4.855 4.740 0.001 0.000 0.236 267 N C 0.321 175.805 175.510 -0.042 0.000 0.999 267 N CA 0.043 53.068 53.050 -0.043 0.000 0.935 267 N CB 1.435 39.880 38.487 -0.069 0.000 1.132 267 N HN 0.184 nan 8.380 nan 0.000 0.511 268 S N 3.709 119.431 115.700 0.036 0.000 2.407 268 S HA -0.125 4.346 4.470 0.001 0.000 0.235 268 S C 1.669 176.317 174.600 0.080 0.000 1.036 268 S CA 1.347 59.620 58.200 0.122 0.000 1.013 268 S CB 0.113 63.361 63.200 0.080 0.000 0.820 268 S HN 0.638 nan 8.310 nan 0.000 0.476 269 R N 0.209 120.701 120.500 -0.013 0.000 2.073 269 R HA 0.060 4.400 4.340 0.001 0.000 0.229 269 R C 2.608 178.913 176.300 0.009 0.000 1.120 269 R CA 1.551 57.648 56.100 -0.004 0.000 0.967 269 R CB -0.543 29.745 30.300 -0.020 0.000 0.862 269 R HN 0.348 nan 8.270 nan 0.000 0.436 270 S N 1.366 116.990 115.700 -0.127 0.000 2.428 270 S HA -0.027 4.444 4.470 0.001 0.000 0.230 270 S C 1.829 176.070 174.600 -0.599 0.000 1.014 270 S CA 0.516 58.557 58.200 -0.266 0.000 0.957 270 S CB -0.072 62.895 63.200 -0.389 0.000 0.784 270 S HN 0.256 nan 8.310 nan 0.000 0.499 271 L N 0.883 121.734 121.223 -0.621 0.000 1.988 271 L HA -0.153 4.187 4.340 0.001 0.000 0.207 271 L C 2.159 179.007 176.870 -0.035 0.000 1.071 271 L CA 1.844 56.412 54.840 -0.453 0.000 0.744 271 L CB -0.477 41.614 42.059 0.052 0.000 0.893 271 L HN 0.303 nan 8.230 nan 0.000 0.433 272 H N -1.391 117.654 119.070 -0.042 0.000 2.456 272 H HA -0.203 4.353 4.556 0.001 0.000 0.296 272 H C 1.554 176.915 175.328 0.055 0.000 1.079 272 H CA 1.808 57.848 56.048 -0.013 0.000 1.322 272 H CB -0.276 29.482 29.762 -0.006 0.000 1.388 272 H HN 0.418 nan 8.280 nan 0.000 0.538 273 F N 0.095 120.090 119.950 0.075 0.000 2.128 273 F HA -0.134 4.394 4.527 0.001 0.000 0.295 273 F C 2.136 177.997 175.800 0.102 0.000 1.100 273 F CA 0.751 58.791 58.000 0.067 0.000 1.260 273 F CB -0.844 38.183 39.000 0.044 0.000 1.009 273 F HN 0.120 nan 8.300 nan 0.000 0.476 274 F N 0.689 120.479 119.950 -0.266 0.000 2.095 274 F HA -0.209 4.318 4.527 0.001 0.000 0.298 274 F C 2.012 177.680 175.800 -0.220 0.000 1.104 274 F CA 1.646 59.490 58.000 -0.259 0.000 1.232 274 F CB -0.915 38.114 39.000 0.050 0.000 0.987 274 F HN 0.038 nan 8.300 nan 0.000 0.475 275 L N 0.119 121.253 121.223 -0.148 0.000 2.129 275 L HA -0.192 4.148 4.340 0.001 0.000 0.212 275 L C 2.437 179.183 176.870 -0.205 0.000 1.087 275 L CA 2.041 56.744 54.840 -0.228 0.000 0.757 275 L CB -1.269 40.644 42.059 -0.243 0.000 0.896 275 L HN 0.295 nan 8.230 nan 0.000 0.434 276 A N -1.878 120.824 122.820 -0.196 0.000 1.901 276 A HA 0.201 4.521 4.320 0.001 0.000 0.210 276 A C 2.399 179.835 177.584 -0.248 0.000 1.208 276 A CA 0.873 52.815 52.037 -0.160 0.000 0.644 276 A CB -0.844 18.119 19.000 -0.063 0.000 0.863 276 A HN 0.349 nan 8.150 nan 0.000 0.454 277 A N -0.527 122.044 122.820 -0.413 0.000 1.873 277 A HA -0.232 4.089 4.320 0.001 0.000 0.218 277 A C 2.091 179.502 177.584 -0.289 0.000 1.193 277 A CA 1.565 53.333 52.037 -0.448 0.000 0.629 277 A CB -1.129 17.367 19.000 -0.839 0.000 0.826 277 A HN 0.810 nan 8.150 nan 0.000 0.447 278 W N 1.625 122.624 121.300 -0.501 0.000 2.289 278 W HA -0.189 4.472 4.660 0.001 0.000 0.328 278 W C -0.726 175.674 176.519 -0.199 0.000 1.241 278 W CA 3.021 60.153 57.345 -0.356 0.000 1.221 278 W CB -1.482 27.686 29.460 -0.487 0.000 1.175 278 W HN 0.322 nan 8.180 nan 0.000 0.457 279 P HA -0.194 nan 4.420 nan 0.000 0.214 279 P C 1.904 179.065 177.300 -0.232 0.000 1.163 279 P CA 2.243 65.320 63.100 -0.037 0.000 0.883 279 P CB -0.451 31.263 31.700 0.023 0.000 0.788 280 V N 0.372 120.093 119.914 -0.322 0.000 2.282 280 V HA -0.214 3.906 4.120 0.001 0.000 0.249 280 V C 2.921 178.618 176.094 -0.661 0.000 1.057 280 V CA 1.933 63.875 62.300 -0.597 0.000 1.032 280 V CB -1.226 30.162 31.823 -0.726 0.000 0.645 280 V HN -0.057 nan 8.190 nan 0.000 0.447 281 V N 0.688 120.372 119.914 -0.383 0.000 2.343 281 V HA -0.166 3.954 4.120 0.001 0.000 0.247 281 V C 2.602 178.647 176.094 -0.081 0.000 1.051 281 V CA 2.148 64.389 62.300 -0.100 0.000 1.036 281 V CB -1.356 30.433 31.823 -0.056 0.000 0.654 281 V HN 0.616 nan 8.190 nan 0.000 0.451 282 G N -0.349 108.322 108.800 -0.215 0.000 2.421 282 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 282 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 282 G C 1.662 176.514 174.900 -0.081 0.000 1.171 282 G CA 1.159 46.168 45.100 -0.152 0.000 0.775 282 G HN 0.379 nan 8.290 nan 0.000 0.543 283 V N -0.500 119.323 119.914 -0.152 0.000 2.515 283 V HA -0.099 4.021 4.120 0.001 0.000 0.250 283 V C 2.492 178.552 176.094 -0.056 0.000 1.058 283 V CA 1.058 63.279 62.300 -0.132 0.000 1.064 283 V CB -0.459 31.252 31.823 -0.186 0.000 0.675 283 V HN 0.468 nan 8.190 nan 0.000 0.461 284 W N -0.224 120.941 121.300 -0.226 0.000 2.338 284 W HA -0.129 4.532 4.660 0.001 0.000 0.304 284 W C 2.371 178.660 176.519 -0.383 0.000 1.212 284 W CA 1.112 58.266 57.345 -0.319 0.000 1.264 284 W CB -1.111 28.087 29.460 -0.437 0.000 1.142 284 W HN 0.300 nan 8.180 nan 0.000 0.512 285 F N -0.199 119.696 119.950 -0.090 0.000 2.186 285 F HA -0.180 4.348 4.527 0.001 0.000 0.299 285 F C 2.657 178.316 175.800 -0.234 0.000 1.090 285 F CA 1.889 59.654 58.000 -0.392 0.000 1.307 285 F CB -1.408 37.300 39.000 -0.487 0.000 1.019 285 F HN -0.279 nan 8.300 nan 0.000 0.489 286 T N -0.596 113.990 114.554 0.053 0.000 2.746 286 T HA -0.156 4.195 4.350 0.001 0.000 0.267 286 T C 2.202 176.926 174.700 0.040 0.000 1.039 286 T CA 1.321 63.435 62.100 0.024 0.000 1.142 286 T CB -0.395 68.423 68.868 -0.082 0.000 0.866 286 T HN 0.241 nan 8.240 nan 0.000 0.444 287 A N 0.625 123.463 122.820 0.031 0.000 1.969 287 A HA 0.105 4.425 4.320 0.001 0.000 0.218 287 A C 2.184 179.827 177.584 0.097 0.000 1.169 287 A CA 1.101 53.170 52.037 0.052 0.000 0.635 287 A CB -0.623 18.419 19.000 0.070 0.000 0.810 287 A HN 0.568 nan 8.150 nan 0.000 0.445 288 L N -0.824 120.459 121.223 0.100 0.000 2.291 288 L HA -0.004 4.336 4.340 0.001 0.000 0.214 288 L C 2.651 179.763 176.870 0.404 0.000 1.120 288 L CA 0.594 55.556 54.840 0.203 0.000 0.799 288 L CB -0.470 41.658 42.059 0.115 0.000 0.925 288 L HN 0.467 nan 8.230 nan 0.000 0.446 289 G N 0.465 109.491 108.800 0.378 0.000 2.414 289 G HA2 -0.178 3.783 3.960 0.001 0.000 0.215 289 G HA3 -0.178 3.783 3.960 0.001 0.000 0.215 289 G C 1.480 176.414 174.900 0.057 0.000 1.188 289 G CA 0.279 45.522 45.100 0.238 0.000 0.783 289 G HN 0.117 nan 8.290 nan 0.000 0.537 290 I N 1.659 122.263 120.570 0.056 0.000 2.361 290 I HA -0.084 4.087 4.170 0.001 0.000 0.251 290 I C 2.698 178.915 176.117 0.168 0.000 1.133 290 I CA 1.090 62.413 61.300 0.039 0.000 1.413 290 I CB -0.969 36.982 38.000 -0.082 0.000 1.073 290 I HN 0.085 nan 8.210 nan 0.000 0.424 291 S N -0.181 115.632 115.700 0.188 0.000 2.461 291 S HA -0.074 4.396 4.470 0.001 0.000 0.228 291 S C 1.995 176.785 174.600 0.316 0.000 1.005 291 S CA 1.072 59.421 58.200 0.250 0.000 0.942 291 S CB 0.004 63.348 63.200 0.241 0.000 0.776 291 S HN 0.455 nan 8.310 nan 0.000 0.514 292 T N 1.591 116.299 114.554 0.256 0.000 2.939 292 T HA 0.217 4.567 4.350 0.001 0.000 0.254 292 T C 1.447 176.247 174.700 0.166 0.000 1.041 292 T CA 0.591 62.847 62.100 0.260 0.000 1.142 292 T CB -0.133 68.836 68.868 0.169 0.000 0.874 292 T HN 0.285 nan 8.240 nan 0.000 0.452 293 M N 1.027 120.635 119.600 0.013 0.000 2.682 293 M HA 0.214 4.694 4.480 0.001 0.000 0.235 293 M C 1.934 178.124 176.300 -0.183 0.000 1.114 293 M CA 0.058 55.240 55.300 -0.197 0.000 1.053 293 M CB 0.045 32.396 32.600 -0.414 0.000 1.599 293 M HN 0.165 nan 8.290 nan 0.000 0.520 294 A N -0.774 122.048 122.820 0.004 0.000 2.218 294 A HA 0.119 4.440 4.320 0.001 0.000 0.209 294 A C 0.933 178.109 177.584 -0.679 0.000 1.168 294 A CA 0.555 52.477 52.037 -0.192 0.000 0.804 294 A CB -0.337 18.515 19.000 -0.247 0.000 0.834 294 A HN 0.509 nan 8.150 nan 0.000 0.482 295 F N -0.411 119.564 119.950 0.041 0.000 2.764 295 F HA 0.250 4.777 4.527 0.001 0.000 0.310 295 F C 0.377 176.194 175.800 0.027 0.000 1.124 295 F CA -0.617 57.397 58.000 0.024 0.000 1.252 295 F CB 0.225 39.238 39.000 0.023 0.000 1.010 295 F HN 0.130 nan 8.300 nan 0.000 0.518 296 N N 1.146 119.916 118.700 0.118 0.000 2.747 296 N HA -0.198 4.543 4.740 0.001 0.000 0.249 296 N C -0.592 174.975 175.510 0.095 0.000 1.107 296 N CA 0.378 53.508 53.050 0.134 0.000 0.707 296 N CB -1.361 37.190 38.487 0.106 0.000 1.054 296 N HN 0.252 nan 8.380 nan 0.000 0.555 297 L N 1.277 122.548 121.223 0.081 0.000 2.314 297 L HA 0.357 4.698 4.340 0.001 0.000 0.275 297 L C 0.265 177.159 176.870 0.040 0.000 1.068 297 L CA -0.579 54.283 54.840 0.037 0.000 0.894 297 L CB 0.216 42.297 42.059 0.036 0.000 1.275 297 L HN 0.045 nan 8.230 nan 0.000 0.432 298 N N 2.193 120.910 118.700 0.030 0.000 2.431 298 N HA 0.399 5.140 4.740 0.001 0.000 0.289 298 N C 0.344 175.859 175.510 0.009 0.000 1.277 298 N CA -0.133 52.959 53.050 0.070 0.000 0.972 298 N CB 0.174 38.702 38.487 0.069 0.000 1.143 298 N HN 0.548 nan 8.380 nan 0.000 0.578 299 G N -0.509 108.307 108.800 0.028 0.000 2.651 299 G HA2 0.331 4.292 3.960 0.001 0.000 0.260 299 G HA3 0.331 4.292 3.960 0.001 0.000 0.260 299 G C -0.513 174.216 174.900 -0.285 0.000 1.216 299 G CA -0.528 44.487 45.100 -0.141 0.000 0.913 299 G HN 0.311 nan 8.290 nan 0.000 0.535 300 F N 0.202 119.992 119.950 -0.266 0.000 2.607 300 F HA 0.058 4.585 4.527 0.001 0.000 0.374 300 F C 1.141 176.572 175.800 -0.615 0.000 1.104 300 F CA 0.025 57.693 58.000 -0.553 0.000 1.296 300 F CB 0.590 39.121 39.000 -0.783 0.000 1.085 300 F HN 0.270 nan 8.300 nan 0.000 0.584 301 N N 4.594 123.027 118.700 -0.444 0.000 2.816 301 N HA 0.164 4.904 4.740 0.001 0.000 0.236 301 N C -0.728 174.619 175.510 -0.272 0.000 1.076 301 N CA -0.328 52.556 53.050 -0.277 0.000 0.902 301 N CB -0.107 38.288 38.487 -0.152 0.000 1.149 301 N HN 0.475 nan 8.380 nan 0.000 0.506 302 F N 0.695 120.696 119.950 0.085 0.000 2.798 302 F HA 0.290 4.817 4.527 0.001 0.000 0.291 302 F C 0.665 176.503 175.800 0.062 0.000 1.174 302 F CA -0.796 57.241 58.000 0.063 0.000 1.392 302 F CB 0.031 39.061 39.000 0.051 0.000 0.966 302 F HN 0.125 nan 8.300 nan 0.000 0.509 303 N N 1.440 120.234 118.700 0.157 0.000 2.431 303 N HA -0.002 4.739 4.740 0.001 0.000 0.265 303 N C 0.119 175.727 175.510 0.164 0.000 1.184 303 N CA 0.433 53.550 53.050 0.112 0.000 0.943 303 N CB -0.180 38.277 38.487 -0.049 0.000 1.080 303 N HN 0.547 nan 8.380 nan 0.000 0.477 304 H N -0.513 118.594 119.070 0.061 0.000 2.880 304 H HA -0.154 4.402 4.556 0.001 0.000 0.304 304 H C 0.480 175.837 175.328 0.049 0.000 1.259 304 H CA 0.135 56.206 56.048 0.039 0.000 1.153 304 H CB -1.143 28.635 29.762 0.025 0.000 1.395 304 H HN 0.464 nan 8.280 nan 0.000 0.420 305 S N -0.000 115.806 115.700 0.178 0.000 2.325 305 S HA -0.017 4.454 4.470 0.001 0.000 0.214 305 S C 1.278 175.917 174.600 0.066 0.000 1.031 305 S CA 0.605 58.882 58.200 0.129 0.000 0.972 305 S CB 0.282 63.569 63.200 0.145 0.000 0.908 305 S HN 0.320 nan 8.310 nan 0.000 0.453 306 V N 5.163 125.096 119.914 0.032 0.000 2.421 306 V HA 0.372 4.492 4.120 0.001 0.000 0.271 306 V C -0.438 175.647 176.094 -0.014 0.000 1.031 306 V CA -0.176 62.122 62.300 -0.003 0.000 1.032 306 V CB -0.805 31.002 31.823 -0.027 0.000 1.009 306 V HN 0.380 nan 8.190 nan 0.000 0.477 307 I N 4.542 125.105 120.570 -0.013 0.000 2.689 307 I HA 0.693 4.864 4.170 0.001 0.000 0.299 307 I C -0.242 175.859 176.117 -0.026 0.000 1.059 307 I CA -0.938 60.346 61.300 -0.027 0.000 1.055 307 I CB 2.081 40.073 38.000 -0.013 0.000 1.243 307 I HN 0.622 nan 8.210 nan 0.000 0.425 308 D N 4.676 125.055 120.400 -0.034 0.000 2.440 308 D HA 0.225 4.865 4.640 0.001 0.000 0.269 308 D C 1.201 177.489 176.300 -0.021 0.000 1.249 308 D CA 0.117 54.099 54.000 -0.029 0.000 1.055 308 D CB 1.131 41.910 40.800 -0.035 0.000 1.104 308 D HN 0.730 nan 8.370 nan 0.000 0.561 309 A N -0.462 122.346 122.820 -0.019 0.000 2.076 309 A HA -0.193 4.128 4.320 0.001 0.000 0.220 309 A C 2.071 179.647 177.584 -0.013 0.000 1.160 309 A CA 2.008 54.036 52.037 -0.015 0.000 0.653 309 A CB -0.692 18.299 19.000 -0.014 0.000 0.801 309 A HN 0.656 nan 8.150 nan 0.000 0.455 310 K N -2.358 118.033 120.400 -0.016 0.000 2.308 310 K HA 0.242 4.562 4.320 0.001 0.000 0.197 310 K C 1.079 177.671 176.600 -0.013 0.000 1.049 310 K CA 0.969 57.247 56.287 -0.014 0.000 0.991 310 K CB 0.139 32.629 32.500 -0.017 0.000 0.836 310 K HN 0.577 nan 8.250 nan 0.000 0.500 311 G N 0.635 109.425 108.800 -0.017 0.000 2.367 311 G HA2 -0.170 3.790 3.960 0.001 0.000 0.181 311 G HA3 -0.170 3.790 3.960 0.001 0.000 0.181 311 G C -0.499 174.384 174.900 -0.028 0.000 1.000 311 G CA -0.499 44.592 45.100 -0.015 0.000 0.693 311 G HN 0.205 nan 8.290 nan 0.000 0.480 312 N N 0.488 119.165 118.700 -0.038 0.000 2.329 312 N HA 0.252 4.992 4.740 0.001 0.000 0.237 312 N C 0.399 175.859 175.510 -0.083 0.000 1.258 312 N CA 0.520 53.535 53.050 -0.058 0.000 0.866 312 N CB 1.300 39.754 38.487 -0.056 0.000 1.102 312 N HN 0.146 nan 8.380 nan 0.000 0.440 313 V N 3.238 123.069 119.914 -0.137 0.000 2.406 313 V HA 0.203 4.323 4.120 0.001 0.000 0.272 313 V C 0.456 176.449 176.094 -0.169 0.000 1.043 313 V CA -0.536 61.640 62.300 -0.207 0.000 0.915 313 V CB 0.780 32.321 31.823 -0.470 0.000 0.988 313 V HN 0.396 nan 8.190 nan 0.000 0.466 314 I N 4.997 125.495 120.570 -0.121 0.000 2.307 314 I HA 0.334 4.505 4.170 0.001 0.000 0.289 314 I C 0.419 176.474 176.117 -0.103 0.000 1.021 314 I CA -0.540 60.698 61.300 -0.103 0.000 1.224 314 I CB 0.922 38.876 38.000 -0.077 0.000 1.376 314 I HN 0.555 nan 8.210 nan 0.000 0.470 315 N N 4.658 123.286 118.700 -0.119 0.000 2.453 315 N HA 0.261 5.001 4.740 0.001 0.000 0.253 315 N C 0.417 175.849 175.510 -0.131 0.000 1.252 315 N CA 0.203 53.189 53.050 -0.107 0.000 0.917 315 N CB 0.947 39.358 38.487 -0.127 0.000 1.117 315 N HN 0.647 nan 8.380 nan 0.000 0.442 316 T N -3.546 110.952 114.554 -0.093 0.000 2.858 316 T HA 0.339 4.690 4.350 0.001 0.000 0.285 316 T C 0.766 175.417 174.700 -0.081 0.000 1.052 316 T CA -0.802 61.235 62.100 -0.104 0.000 1.009 316 T CB 0.603 69.471 68.868 -0.001 0.000 1.241 316 T HN 0.531 nan 8.240 nan 0.000 0.542 317 W N 0.198 121.509 121.300 0.018 0.000 2.421 317 W HA 0.135 4.796 4.660 0.001 0.000 0.270 317 W C 2.656 179.206 176.519 0.052 0.000 1.233 317 W CA 0.569 57.931 57.345 0.029 0.000 1.226 317 W CB -0.364 29.109 29.460 0.022 0.000 1.121 317 W HN 0.908 nan 8.180 nan 0.000 0.579 318 A N 0.026 123.007 122.820 0.267 0.000 1.972 318 A HA -0.213 4.108 4.320 0.001 0.000 0.219 318 A C 1.731 179.426 177.584 0.185 0.000 1.169 318 A CA 1.989 54.169 52.037 0.238 0.000 0.635 318 A CB -0.591 18.572 19.000 0.271 0.000 0.810 318 A HN 0.223 nan 8.150 nan 0.000 0.446 319 D N -0.086 120.400 120.400 0.143 0.000 2.137 319 D HA -0.069 4.571 4.640 0.001 0.000 0.202 319 D C 1.803 178.162 176.300 0.098 0.000 0.970 319 D CA 0.853 54.922 54.000 0.115 0.000 0.837 319 D CB -0.175 40.679 40.800 0.091 0.000 0.981 319 D HN 0.288 nan 8.370 nan 0.000 0.475 320 I N 1.657 122.287 120.570 0.100 0.000 2.423 320 I HA -0.201 3.970 4.170 0.001 0.000 0.254 320 I C 2.438 178.639 176.117 0.141 0.000 1.151 320 I CA 0.771 62.143 61.300 0.120 0.000 1.421 320 I CB -0.848 37.269 38.000 0.196 0.000 1.079 320 I HN 0.055 nan 8.210 nan 0.000 0.431 321 I N 0.451 121.116 120.570 0.159 0.000 2.353 321 I HA -0.260 3.911 4.170 0.001 0.000 0.248 321 I C 2.194 178.356 176.117 0.074 0.000 1.119 321 I CA 0.989 62.361 61.300 0.120 0.000 1.417 321 I CB -0.394 37.684 38.000 0.130 0.000 1.078 321 I HN 0.226 nan 8.210 nan 0.000 0.421 322 N N 0.861 119.605 118.700 0.073 0.000 2.188 322 N HA -0.141 4.600 4.740 0.001 0.000 0.184 322 N C 1.955 177.480 175.510 0.026 0.000 1.018 322 N CA 1.092 54.165 53.050 0.039 0.000 0.858 322 N CB 0.103 38.614 38.487 0.039 0.000 0.989 322 N HN 0.063 nan 8.380 nan 0.000 0.426 323 R N 0.457 120.981 120.500 0.040 0.000 2.070 323 R HA 0.027 4.367 4.340 0.001 0.000 0.233 323 R C 2.094 178.406 176.300 0.020 0.000 1.137 323 R CA 1.257 57.374 56.100 0.029 0.000 0.945 323 R CB -1.350 28.971 30.300 0.036 0.000 0.845 323 R HN 0.286 nan 8.270 nan 0.000 0.430 324 A N 2.032 124.871 122.820 0.030 0.000 1.940 324 A HA -0.200 4.121 4.320 0.001 0.000 0.219 324 A C 1.907 179.491 177.584 -0.001 0.000 1.176 324 A CA 1.697 53.746 52.037 0.020 0.000 0.631 324 A CB -0.450 18.569 19.000 0.031 0.000 0.814 324 A HN 0.297 nan 8.150 nan 0.000 0.446 325 N N 0.037 118.732 118.700 -0.007 0.000 2.142 325 N HA -0.053 4.687 4.740 0.001 0.000 0.186 325 N C 1.692 177.173 175.510 -0.049 0.000 1.023 325 N CA 1.232 54.260 53.050 -0.037 0.000 0.852 325 N CB -0.466 37.996 38.487 -0.043 0.000 0.998 325 N HN 0.512 nan 8.380 nan 0.000 0.424 326 L N 0.509 121.713 121.223 -0.032 0.000 2.042 326 L HA -0.116 4.225 4.340 0.001 0.000 0.210 326 L C 2.444 179.299 176.870 -0.024 0.000 1.076 326 L CA 1.371 56.192 54.840 -0.032 0.000 0.749 326 L CB -0.941 41.107 42.059 -0.019 0.000 0.893 326 L HN 0.215 nan 8.230 nan 0.000 0.432 327 G N -0.170 108.621 108.800 -0.014 0.000 2.446 327 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 327 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 327 G C 1.605 176.501 174.900 -0.006 0.000 1.168 327 G CA 0.934 46.030 45.100 -0.006 0.000 0.771 327 G HN 0.228 nan 8.290 nan 0.000 0.551 328 M N 0.019 119.605 119.600 -0.024 0.000 2.099 328 M HA 0.015 4.495 4.480 0.001 0.000 0.262 328 M C 2.408 178.682 176.300 -0.044 0.000 1.067 328 M CA 1.719 56.997 55.300 -0.037 0.000 1.124 328 M CB -0.394 32.160 32.600 -0.077 0.000 1.353 328 M HN 0.403 nan 8.290 nan 0.000 0.410 329 E N 0.698 120.846 120.200 -0.087 0.000 2.021 329 E HA -0.203 4.148 4.350 0.001 0.000 0.200 329 E C 1.830 178.501 176.600 0.119 0.000 1.015 329 E CA 1.873 58.230 56.400 -0.072 0.000 0.824 329 E CB -0.059 29.589 29.700 -0.087 0.000 0.762 329 E HN 0.238 nan 8.360 nan 0.000 0.454 330 V N 0.896 120.822 119.914 0.020 0.000 2.660 330 V HA -0.243 3.878 4.120 0.001 0.000 0.257 330 V C 2.094 178.185 176.094 -0.005 0.000 1.088 330 V CA 1.378 63.670 62.300 -0.013 0.000 1.106 330 V CB -0.284 31.525 31.823 -0.022 0.000 0.686 330 V HN 0.454 nan 8.190 nan 0.000 0.481 331 M N -1.433 118.197 119.600 0.050 0.000 2.421 331 M HA 0.192 4.672 4.480 0.001 0.000 0.258 331 M C 0.918 177.257 176.300 0.065 0.000 1.122 331 M CA 0.268 55.589 55.300 0.035 0.000 1.078 331 M CB -0.484 32.135 32.600 0.031 0.000 1.380 331 M HN 0.581 nan 8.290 nan 0.000 0.499 332 H N 1.753 120.802 119.070 -0.035 0.000 2.732 332 H HA 0.143 4.700 4.556 0.001 0.000 0.351 332 H C -0.425 174.925 175.328 0.037 0.000 1.090 332 H CA 0.644 56.693 56.048 0.002 0.000 1.431 332 H CB 0.131 29.899 29.762 0.009 0.000 1.447 332 H HN 0.264 nan 8.280 nan 0.000 0.582 333 E N 1.878 122.008 120.200 -0.116 0.000 2.252 333 E HA -0.281 4.069 4.350 0.001 0.000 0.218 333 E C 1.014 177.567 176.600 -0.078 0.000 1.253 333 E CA 0.672 56.997 56.400 -0.126 0.000 0.705 333 E CB -1.066 28.534 29.700 -0.167 0.000 1.172 333 E HN 0.764 nan 8.360 nan 0.000 0.369 334 R N 1.054 121.516 120.500 -0.063 0.000 2.234 334 R HA -0.243 4.097 4.340 0.001 0.000 0.241 334 R C 1.516 177.799 176.300 -0.029 0.000 1.115 334 R CA 2.421 58.492 56.100 -0.048 0.000 0.913 334 R CB -0.402 29.877 30.300 -0.035 0.000 0.911 334 R HN 0.370 nan 8.270 nan 0.000 0.430 335 N N -0.402 118.278 118.700 -0.033 0.000 2.383 335 N HA 0.063 4.803 4.740 0.001 0.000 0.192 335 N C 0.753 176.229 175.510 -0.058 0.000 1.141 335 N CA 0.654 53.679 53.050 -0.041 0.000 0.851 335 N CB 0.773 39.231 38.487 -0.048 0.000 0.976 335 N HN 0.290 nan 8.380 nan 0.000 0.465 336 A N 0.268 123.057 122.820 -0.051 0.000 2.132 336 A HA 0.025 4.346 4.320 0.001 0.000 0.213 336 A C 0.149 177.559 177.584 -0.291 0.000 1.154 336 A CA 0.454 52.383 52.037 -0.180 0.000 0.753 336 A CB -0.187 18.654 19.000 -0.265 0.000 0.826 336 A HN 0.222 nan 8.150 nan 0.000 0.469 337 H N -0.744 118.219 119.070 -0.178 0.000 2.473 337 H HA 0.465 5.021 4.556 0.001 0.000 0.327 337 H C 0.186 175.355 175.328 -0.265 0.000 1.105 337 H CA -0.700 55.233 56.048 -0.193 0.000 1.280 337 H CB 0.902 30.576 29.762 -0.147 0.000 1.450 337 H HN 0.134 nan 8.280 nan 0.000 0.492 338 N N 1.453 119.938 118.700 -0.358 0.000 2.193 338 N HA 0.127 4.868 4.740 0.001 0.000 0.210 338 N C -0.855 174.182 175.510 -0.789 0.000 1.215 338 N CA 0.163 52.805 53.050 -0.681 0.000 0.901 338 N CB 0.992 38.817 38.487 -1.103 0.000 1.060 338 N HN 0.365 nan 8.380 nan 0.000 0.508 339 F N -0.267 119.711 119.950 0.046 0.000 2.631 339 F HA 0.434 4.961 4.527 0.001 0.000 0.328 339 F C -1.147 174.675 175.800 0.036 0.000 1.067 339 F CA -1.897 56.121 58.000 0.031 0.000 0.969 339 F CB 0.872 39.883 39.000 0.019 0.000 1.332 339 F HN -0.272 nan 8.300 nan 0.000 0.490 340 P HA -0.107 nan 4.420 nan 0.000 0.213 340 P C -0.380 176.973 177.300 0.089 0.000 1.170 340 P CA 1.324 64.492 63.100 0.114 0.000 0.902 340 P CB 0.105 31.855 31.700 0.082 0.000 0.789 341 L N -0.209 121.075 121.223 0.100 0.000 2.312 341 L HA 0.257 4.597 4.340 0.001 0.000 0.281 341 L C 0.334 177.270 176.870 0.111 0.000 1.070 341 L CA -0.739 54.145 54.840 0.074 0.000 0.805 341 L CB 0.609 42.695 42.059 0.045 0.000 1.174 341 L HN -0.134 nan 8.230 nan 0.000 0.434 342 D N 4.254 124.710 120.400 0.093 0.000 2.494 342 D HA 0.234 4.875 4.640 0.001 0.000 0.217 342 D C -0.237 176.106 176.300 0.071 0.000 1.153 342 D CA -0.077 54.006 54.000 0.138 0.000 0.954 342 D CB 0.359 41.248 40.800 0.147 0.000 1.034 342 D HN 0.350 nan 8.370 nan 0.000 0.518 343 L N 2.534 123.796 121.223 0.064 0.000 2.956 343 L HA 0.661 5.002 4.340 0.001 0.000 0.232 343 L C 0.285 177.165 176.870 0.016 0.000 1.291 343 L CA -0.434 54.424 54.840 0.029 0.000 1.122 343 L CB -0.137 41.940 42.059 0.029 0.000 1.461 343 L HN 0.345 nan 8.230 nan 0.000 0.470 344 A N 0.000 122.826 122.820 0.010 0.000 2.254 344 A HA 0.000 4.320 4.320 0.001 0.000 0.244 344 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 344 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 344 A HN 0.000 nan 8.150 nan 0.000 0.486