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 2qc1_1_B DATA FIRST_RESID 0 DATA SEQUENCE KSEHETRLEA KLFEDYSSVV RPVEDHREIV QVTVGLQLIQ LINVDEVNQI DATA SEQUENCE VTTNVRLKQQ WVDYNLKWNP DDYGGVKKIH IPSEKIWRPD VVLYNNADGD DATA SEQUENCE FAIVKFTKVL LDYTGHITWT PPAIFKSYcE IIVTHFPFDE QNcSMKLGTR DATA SEQUENCE TYDGSAVAIN PESDQPDLSN FMESGEWVIK EARGWKHWVF YSCCPTTPYL DATA SEQUENCE DITYHFVMQR LP 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.654 176.600 0.091 0.000 0.988 0 K CA 0.000 56.348 56.287 0.101 0.000 0.838 0 K CB 0.000 32.541 32.500 0.069 0.000 1.064 1 S N 0.414 116.145 115.700 0.051 0.000 2.420 1 S HA -0.192 4.289 4.470 0.018 0.000 0.237 1 S C 1.456 176.063 174.600 0.012 0.000 1.023 1 S CA 2.494 60.711 58.200 0.028 0.000 0.991 1 S CB -0.276 62.935 63.200 0.017 0.000 0.792 1 S HN 0.446 nan 8.310 nan 0.000 0.488 2 E N 0.627 120.827 120.200 0.001 0.000 2.072 2 E HA -0.115 4.246 4.350 0.018 0.000 0.191 2 E C 1.927 178.466 176.600 -0.101 0.000 0.985 2 E CA 1.567 57.925 56.400 -0.070 0.000 0.801 2 E CB -0.397 29.228 29.700 -0.124 0.000 0.750 2 E HN 0.655 nan 8.360 nan 0.000 0.452 3 H N 0.180 119.265 119.070 0.026 0.000 2.395 3 H HA 0.024 4.591 4.556 0.018 0.000 0.299 3 H C 1.884 177.223 175.328 0.018 0.000 1.070 3 H CA 1.468 57.555 56.048 0.065 0.000 1.356 3 H CB 0.200 30.016 29.762 0.091 0.000 1.401 3 H HN 0.359 nan 8.280 nan 0.000 0.524 4 E N 0.014 120.257 120.200 0.072 0.000 2.085 4 E HA -0.124 4.236 4.350 0.018 0.000 0.194 4 E C 2.089 178.642 176.600 -0.080 0.000 0.994 4 E CA 1.531 57.895 56.400 -0.060 0.000 0.801 4 E CB -0.024 29.653 29.700 -0.038 0.000 0.743 4 E HN 0.299 nan 8.360 nan 0.000 0.453 5 T N 0.735 115.269 114.554 -0.034 0.000 2.720 5 T HA -0.199 4.162 4.350 0.018 0.000 0.268 5 T C 1.835 176.518 174.700 -0.028 0.000 1.037 5 T CA 1.448 63.528 62.100 -0.033 0.000 1.144 5 T CB -0.153 68.700 68.868 -0.025 0.000 0.864 5 T HN 0.112 nan 8.240 nan 0.000 0.444 6 R N 0.335 120.834 120.500 -0.001 0.000 2.070 6 R HA -0.032 4.319 4.340 0.018 0.000 0.233 6 R C 2.407 178.730 176.300 0.038 0.000 1.137 6 R CA 1.254 57.387 56.100 0.056 0.000 0.945 6 R CB -0.517 29.863 30.300 0.133 0.000 0.845 6 R HN 0.326 nan 8.270 nan 0.000 0.430 7 L N 1.055 122.199 121.223 -0.133 0.000 2.131 7 L HA -0.099 4.252 4.340 0.018 0.000 0.210 7 L C 1.964 178.605 176.870 -0.382 0.000 1.092 7 L CA 1.879 56.366 54.840 -0.587 0.000 0.759 7 L CB -0.408 40.829 42.059 -1.369 0.000 0.903 7 L HN 0.274 nan 8.230 nan 0.000 0.435 8 E N -0.415 119.654 120.200 -0.219 0.000 2.072 8 E HA -0.208 4.153 4.350 0.018 0.000 0.191 8 E C 2.129 178.781 176.600 0.087 0.000 0.985 8 E CA 1.026 57.400 56.400 -0.043 0.000 0.801 8 E CB -0.141 29.555 29.700 -0.007 0.000 0.750 8 E HN 0.673 nan 8.360 nan 0.000 0.452 9 A N 1.462 124.302 122.820 0.034 0.000 1.902 9 A HA -0.184 4.147 4.320 0.018 0.000 0.217 9 A C 2.117 179.741 177.584 0.066 0.000 1.181 9 A CA 1.277 53.355 52.037 0.069 0.000 0.623 9 A CB -0.363 18.662 19.000 0.041 0.000 0.818 9 A HN 0.012 nan 8.150 nan 0.000 0.443 10 K N 0.030 120.441 120.400 0.019 0.000 2.009 10 K HA -0.075 4.256 4.320 0.018 0.000 0.210 10 K C 1.929 178.506 176.600 -0.039 0.000 1.049 10 K CA 1.565 57.863 56.287 0.018 0.000 0.929 10 K CB -0.747 31.783 32.500 0.049 0.000 0.714 10 K HN 0.547 nan 8.250 nan 0.000 0.440 11 L N -0.626 120.502 121.223 -0.160 0.000 2.079 11 L HA -0.167 4.183 4.340 0.018 0.000 0.210 11 L C 1.764 178.355 176.870 -0.465 0.000 1.081 11 L CA 1.300 55.923 54.840 -0.360 0.000 0.752 11 L CB -0.295 41.399 42.059 -0.608 0.000 0.896 11 L HN 0.059 nan 8.230 nan 0.000 0.433 12 F N -0.941 118.984 119.950 -0.043 0.000 2.641 12 F HA 0.090 4.627 4.527 0.017 0.000 0.302 12 F C 1.941 177.785 175.800 0.074 0.000 1.098 12 F CA -0.158 57.850 58.000 0.013 0.000 1.318 12 F CB -0.168 38.799 39.000 -0.056 0.000 1.035 12 F HN -0.004 nan 8.300 nan 0.000 0.551 13 E N 0.084 120.383 120.200 0.165 0.000 2.268 13 E HA -0.185 4.176 4.350 0.018 0.000 0.195 13 E C 0.381 177.061 176.600 0.132 0.000 0.995 13 E CA 1.059 57.537 56.400 0.131 0.000 0.836 13 E CB 0.091 29.843 29.700 0.087 0.000 0.763 13 E HN 0.134 nan 8.360 nan 0.000 0.491 14 D N -0.749 119.740 120.400 0.149 0.000 3.118 14 D HA 0.026 4.677 4.640 0.018 0.000 0.286 14 D C -1.827 174.576 176.300 0.171 0.000 1.255 14 D CA -0.354 53.725 54.000 0.132 0.000 0.748 14 D CB -0.349 40.502 40.800 0.086 0.000 1.332 14 D HN -0.019 nan 8.370 nan 0.000 0.575 15 Y N 0.441 120.797 120.300 0.093 0.000 2.485 15 Y HA 0.621 5.181 4.550 0.017 0.000 0.345 15 Y C -1.018 174.965 175.900 0.139 0.000 0.998 15 Y CA -0.794 57.367 58.100 0.101 0.000 1.059 15 Y CB 2.051 40.580 38.460 0.114 0.000 1.234 15 Y HN 0.011 nan 8.280 nan 0.000 0.461 16 S N 2.480 117.837 115.700 -0.572 0.000 2.605 16 S HA 0.296 4.776 4.470 0.018 0.000 0.308 16 S C 0.052 174.426 174.600 -0.376 0.000 1.113 16 S CA -0.133 57.896 58.200 -0.284 0.000 1.049 16 S CB 0.571 63.678 63.200 -0.155 0.000 1.001 16 S HN 0.803 nan 8.310 nan 0.000 0.480 17 S N 3.519 119.253 115.700 0.058 0.000 2.593 17 S HA 0.068 4.549 4.470 0.018 0.000 0.217 17 S C 1.187 175.967 174.600 0.299 0.000 0.966 17 S CA 0.084 58.458 58.200 0.290 0.000 0.914 17 S CB 0.014 63.448 63.200 0.390 0.000 0.776 17 S HN 0.534 nan 8.310 nan 0.000 0.523 18 V N 1.587 121.610 119.914 0.182 0.000 3.052 18 V HA 0.156 4.286 4.120 0.018 0.000 0.254 18 V C 1.045 177.281 176.094 0.237 0.000 1.100 18 V CA 0.661 63.079 62.300 0.196 0.000 1.112 18 V CB -0.192 31.692 31.823 0.102 0.000 0.738 18 V HN 0.664 nan 8.190 nan 0.000 0.469 19 V N -1.587 118.401 119.914 0.124 0.000 2.667 19 V HA 0.567 4.697 4.120 0.018 0.000 0.308 19 V C 0.100 176.035 176.094 -0.265 0.000 1.048 19 V CA -1.392 60.913 62.300 0.008 0.000 0.928 19 V CB 1.375 33.160 31.823 -0.064 0.000 1.004 19 V HN 0.225 nan 8.190 nan 0.000 0.444 20 R N 3.848 124.091 120.500 -0.429 0.000 2.522 20 R HA 0.221 4.572 4.340 0.018 0.000 0.284 20 R C -1.958 173.897 176.300 -0.743 0.000 1.032 20 R CA -0.920 54.564 56.100 -1.027 0.000 1.049 20 R CB 0.429 30.282 30.300 -0.744 0.000 0.956 20 R HN 0.664 nan 8.270 nan 0.000 0.422 21 P HA -0.010 nan 4.420 nan 0.000 0.238 21 P C -0.583 176.601 177.300 -0.194 0.000 1.714 21 P CA 0.232 63.133 63.100 -0.331 0.000 0.908 21 P CB -0.146 31.474 31.700 -0.133 0.000 1.893 22 V N -3.057 116.704 119.914 -0.255 0.000 2.864 22 V HA 0.393 4.524 4.120 0.018 0.000 0.314 22 V C 1.472 177.357 176.094 -0.348 0.000 1.073 22 V CA -0.882 61.261 62.300 -0.260 0.000 0.956 22 V CB 2.347 34.016 31.823 -0.257 0.000 1.023 22 V HN -0.003 nan 8.190 nan 0.000 0.435 23 E N 0.933 120.754 120.200 -0.631 0.000 2.106 23 E HA -0.117 4.243 4.350 0.018 0.000 0.192 23 E C 0.187 176.582 176.600 -0.342 0.000 0.984 23 E CA 1.156 57.149 56.400 -0.679 0.000 0.806 23 E CB 0.330 29.387 29.700 -1.071 0.000 0.750 23 E HN 0.905 nan 8.360 nan 0.000 0.458 24 D N -1.236 118.982 120.400 -0.302 0.000 2.505 24 D HA 0.007 4.658 4.640 0.018 0.000 0.249 24 D C 0.423 176.577 176.300 -0.244 0.000 1.082 24 D CA -0.472 53.374 54.000 -0.256 0.000 0.839 24 D CB 1.089 41.727 40.800 -0.270 0.000 1.317 24 D HN 0.187 nan 8.370 nan 0.000 0.497 25 H N 3.176 122.170 119.070 -0.127 0.000 2.541 25 H HA 0.001 4.567 4.556 0.017 0.000 0.289 25 H C 1.168 176.436 175.328 -0.099 0.000 1.054 25 H CA 1.239 57.218 56.048 -0.116 0.000 1.250 25 H CB 0.042 29.754 29.762 -0.084 0.000 1.369 25 H HN 0.243 nan 8.280 nan 0.000 0.578 26 R N 0.974 121.234 120.500 -0.401 0.000 2.148 26 R HA 0.004 4.354 4.340 0.018 0.000 0.223 26 R C 0.290 176.520 176.300 -0.116 0.000 1.088 26 R CA 0.646 56.623 56.100 -0.205 0.000 0.985 26 R CB -0.131 30.017 30.300 -0.254 0.000 0.880 26 R HN 0.561 nan 8.270 nan 0.000 0.451 27 E N 1.468 121.580 120.200 -0.146 0.000 2.413 27 E HA 0.081 4.442 4.350 0.018 0.000 0.263 27 E C -0.285 176.251 176.600 -0.106 0.000 1.015 27 E CA 0.165 56.493 56.400 -0.121 0.000 0.916 27 E CB 0.782 30.393 29.700 -0.150 0.000 0.947 27 E HN 0.114 nan 8.360 nan 0.000 0.440 28 I N 2.812 123.334 120.570 -0.080 0.000 2.336 28 I HA 0.111 4.292 4.170 0.018 0.000 0.292 28 I C -0.234 175.832 176.117 -0.085 0.000 0.991 28 I CA -0.887 60.367 61.300 -0.077 0.000 1.227 28 I CB 1.401 39.383 38.000 -0.030 0.000 1.366 28 I HN 0.200 nan 8.210 nan 0.000 0.466 29 V N 6.639 126.471 119.914 -0.138 0.000 2.521 29 V HA 0.022 4.153 4.120 0.018 0.000 0.286 29 V C 0.315 176.398 176.094 -0.018 0.000 1.034 29 V CA -0.392 61.836 62.300 -0.120 0.000 1.045 29 V CB 0.491 32.158 31.823 -0.259 0.000 0.974 29 V HN 0.621 nan 8.190 nan 0.000 0.480 30 Q N 4.041 123.868 119.800 0.044 0.000 2.331 30 Q HA 0.451 4.802 4.340 0.018 0.000 0.257 30 Q C -0.742 175.354 176.000 0.159 0.000 0.957 30 Q CA -0.294 55.561 55.803 0.087 0.000 0.923 30 Q CB 1.839 30.628 28.738 0.086 0.000 1.212 30 Q HN 0.552 nan 8.270 nan 0.000 0.443 31 V N 2.771 122.776 119.914 0.152 0.000 2.409 31 V HA 0.307 4.438 4.120 0.018 0.000 0.291 31 V C 0.052 176.260 176.094 0.190 0.000 1.020 31 V CA -0.616 61.818 62.300 0.223 0.000 0.848 31 V CB 1.930 33.851 31.823 0.164 0.000 0.990 31 V HN 0.662 nan 8.190 nan 0.000 0.430 32 T N 4.945 119.628 114.554 0.216 0.000 2.749 32 T HA 0.488 4.849 4.350 0.018 0.000 0.295 32 T C -0.157 174.653 174.700 0.183 0.000 0.936 32 T CA -0.169 62.032 62.100 0.170 0.000 1.060 32 T CB 1.130 70.093 68.868 0.157 0.000 0.904 32 T HN 0.357 nan 8.240 nan 0.000 0.500 33 V N 2.818 122.828 119.914 0.160 0.000 2.459 33 V HA 0.820 4.950 4.120 0.018 0.000 0.295 33 V C 0.501 176.701 176.094 0.176 0.000 1.029 33 V CA -0.697 61.707 62.300 0.174 0.000 0.874 33 V CB 1.906 33.841 31.823 0.187 0.000 0.985 33 V HN 1.032 nan 8.190 nan 0.000 0.438 34 G N 3.939 112.811 108.800 0.120 0.000 2.744 34 G HA2 0.563 4.534 3.960 0.018 0.000 0.286 34 G HA3 0.563 4.534 3.960 0.018 0.000 0.286 34 G C -1.551 173.294 174.900 -0.092 0.000 1.497 34 G CA -0.555 44.579 45.100 0.057 0.000 1.070 34 G HN 0.576 nan 8.290 nan 0.000 0.539 35 L N 1.647 122.664 121.223 -0.342 0.000 2.305 35 L HA 0.505 4.856 4.340 0.018 0.000 0.281 35 L C 0.116 176.771 176.870 -0.358 0.000 1.085 35 L CA -0.114 54.442 54.840 -0.473 0.000 0.813 35 L CB 1.040 42.507 42.059 -0.986 0.000 1.157 35 L HN 0.534 nan 8.230 nan 0.000 0.436 36 Q N 5.811 125.456 119.800 -0.258 0.000 2.333 36 Q HA 0.447 4.798 4.340 0.018 0.000 0.265 36 Q C -1.199 174.680 176.000 -0.201 0.000 0.989 36 Q CA -0.550 55.136 55.803 -0.195 0.000 0.842 36 Q CB 2.048 30.703 28.738 -0.138 0.000 1.262 36 Q HN 0.612 nan 8.270 nan 0.000 0.451 37 L N 3.764 124.874 121.223 -0.187 0.000 2.290 37 L HA 0.201 4.552 4.340 0.018 0.000 0.284 37 L C 0.604 177.509 176.870 0.057 0.000 1.078 37 L CA -0.231 54.519 54.840 -0.150 0.000 0.815 37 L CB 0.613 42.473 42.059 -0.332 0.000 1.162 37 L HN 0.689 nan 8.230 nan 0.000 0.435 38 I N 1.416 122.003 120.570 0.028 0.000 2.899 38 I HA 0.154 4.334 4.170 0.018 0.000 0.257 38 I C 0.491 176.577 176.117 -0.053 0.000 1.115 38 I CA 0.861 62.164 61.300 0.005 0.000 1.451 38 I CB -0.042 37.908 38.000 -0.083 0.000 1.251 38 I HN 0.668 nan 8.210 nan 0.000 0.456 39 Q N 0.375 120.151 119.800 -0.041 0.000 2.503 39 Q HA 0.306 4.657 4.340 0.018 0.000 0.268 39 Q C -1.912 174.070 176.000 -0.030 0.000 0.982 39 Q CA -0.598 55.117 55.803 -0.145 0.000 0.907 39 Q CB 2.476 31.100 28.738 -0.189 0.000 1.467 39 Q HN 0.064 nan 8.270 nan 0.000 0.394 40 L N 5.847 127.070 121.223 0.000 0.000 2.313 40 L HA 0.331 4.682 4.340 0.018 0.000 0.282 40 L C 0.260 177.109 176.870 -0.035 0.000 1.092 40 L CA 0.582 55.422 54.840 -0.001 0.000 0.831 40 L CB 0.751 42.806 42.059 -0.006 0.000 1.159 40 L HN 0.817 nan 8.230 nan 0.000 0.442 41 I N 1.340 121.893 120.570 -0.028 0.000 3.939 41 I HA 0.361 4.542 4.170 0.018 0.000 0.313 41 I C 0.265 176.374 176.117 -0.013 0.000 1.274 41 I CA -0.036 61.251 61.300 -0.022 0.000 1.301 41 I CB 0.173 38.161 38.000 -0.020 0.000 1.105 41 I HN 0.615 nan 8.210 nan 0.000 0.427 42 N N 0.922 119.607 118.700 -0.025 0.000 2.371 42 N HA 0.384 5.134 4.740 0.018 0.000 0.280 42 N C -1.907 173.562 175.510 -0.067 0.000 1.084 42 N CA -0.246 52.791 53.050 -0.021 0.000 0.892 42 N CB 3.543 42.031 38.487 0.001 0.000 1.653 42 N HN -0.071 nan 8.380 nan 0.000 0.480 43 V N 2.521 122.391 119.914 -0.073 0.000 2.443 43 V HA 0.272 4.403 4.120 0.018 0.000 0.293 43 V C -0.729 175.347 176.094 -0.029 0.000 1.021 43 V CA -0.725 61.489 62.300 -0.143 0.000 0.848 43 V CB 1.459 33.077 31.823 -0.342 0.000 0.998 43 V HN 0.608 nan 8.190 nan 0.000 0.424 44 D N 3.551 123.937 120.400 -0.023 0.000 2.473 44 D HA 0.268 4.919 4.640 0.018 0.000 0.226 44 D C 0.968 177.285 176.300 0.028 0.000 1.089 44 D CA -0.278 53.734 54.000 0.020 0.000 0.883 44 D CB 1.336 42.151 40.800 0.024 0.000 1.029 44 D HN 0.620 nan 8.370 nan 0.000 0.517 45 E N 1.632 121.868 120.200 0.061 0.000 2.274 45 E HA -0.057 4.304 4.350 0.018 0.000 0.194 45 E C 1.725 178.365 176.600 0.067 0.000 0.996 45 E CA 0.492 56.938 56.400 0.077 0.000 0.840 45 E CB 0.668 30.446 29.700 0.131 0.000 0.772 45 E HN 0.346 nan 8.360 nan 0.000 0.491 46 V N 1.936 121.886 119.914 0.060 0.000 2.488 46 V HA -0.154 3.977 4.120 0.018 0.000 0.246 46 V C 1.558 177.688 176.094 0.060 0.000 1.046 46 V CA 1.319 63.652 62.300 0.056 0.000 1.053 46 V CB -0.211 31.641 31.823 0.047 0.000 0.679 46 V HN 0.277 nan 8.190 nan 0.000 0.458 47 N N -0.382 118.355 118.700 0.063 0.000 2.254 47 N HA 0.058 4.809 4.740 0.018 0.000 0.190 47 N C 0.087 175.675 175.510 0.130 0.000 1.107 47 N CA 0.048 53.150 53.050 0.086 0.000 0.869 47 N CB 0.379 38.907 38.487 0.068 0.000 0.983 47 N HN 0.548 nan 8.380 nan 0.000 0.487 48 Q N 0.430 120.272 119.800 0.071 0.000 2.460 48 Q HA -0.149 4.202 4.340 0.018 0.000 0.311 48 Q C -0.918 175.076 176.000 -0.010 0.000 1.396 48 Q CA 0.603 56.407 55.803 0.002 0.000 0.838 48 Q CB -1.682 27.036 28.738 -0.033 0.000 1.140 48 Q HN 0.433 nan 8.270 nan 0.000 0.415 49 I N 0.444 121.020 120.570 0.010 0.000 2.545 49 I HA 0.559 4.740 4.170 0.018 0.000 0.292 49 I C 0.264 176.366 176.117 -0.025 0.000 1.040 49 I CA -1.328 59.983 61.300 0.018 0.000 1.068 49 I CB 1.964 39.998 38.000 0.058 0.000 1.251 49 I HN 0.021 nan 8.210 nan 0.000 0.424 50 V N 1.378 121.278 119.914 -0.024 0.000 2.604 50 V HA 0.661 4.792 4.120 0.018 0.000 0.305 50 V C -0.271 175.849 176.094 0.044 0.000 1.043 50 V CA -0.299 61.987 62.300 -0.023 0.000 0.888 50 V CB 1.592 33.400 31.823 -0.024 0.000 0.995 50 V HN 0.700 nan 8.190 nan 0.000 0.429 51 T N 3.826 118.399 114.554 0.032 0.000 2.771 51 T HA 0.721 5.082 4.350 0.018 0.000 0.281 51 T C 0.123 174.856 174.700 0.055 0.000 0.982 51 T CA -0.106 62.030 62.100 0.060 0.000 0.978 51 T CB 1.258 70.149 68.868 0.038 0.000 0.930 51 T HN 1.218 nan 8.240 nan 0.000 0.447 52 T N 0.388 114.992 114.554 0.083 0.000 2.900 52 T HA 0.583 4.944 4.350 0.018 0.000 0.295 52 T C -0.586 174.091 174.700 -0.039 0.000 1.044 52 T CA -1.088 61.030 62.100 0.030 0.000 0.995 52 T CB 1.544 70.442 68.868 0.050 0.000 1.072 52 T HN 0.357 nan 8.240 nan 0.000 0.473 53 N N 1.406 120.059 118.700 -0.079 0.000 2.419 53 N HA 0.551 5.302 4.740 0.018 0.000 0.264 53 N C -0.263 175.128 175.510 -0.200 0.000 1.031 53 N CA -0.380 52.590 53.050 -0.133 0.000 0.951 53 N CB 1.035 39.462 38.487 -0.099 0.000 1.101 53 N HN 0.874 nan 8.380 nan 0.000 0.488 54 V N 1.038 120.753 119.914 -0.333 0.000 3.156 54 V HA 0.765 4.896 4.120 0.018 0.000 0.310 54 V C -0.754 175.127 176.094 -0.356 0.000 1.234 54 V CA -1.048 61.020 62.300 -0.386 0.000 1.065 54 V CB 1.917 33.360 31.823 -0.632 0.000 1.088 54 V HN 0.603 nan 8.190 nan 0.000 0.451 55 R N 0.496 120.809 120.500 -0.313 0.000 2.564 55 R HA 0.669 5.020 4.340 0.018 0.000 0.284 55 R C -1.920 174.234 176.300 -0.242 0.000 1.031 55 R CA -0.651 55.295 56.100 -0.257 0.000 0.904 55 R CB 2.210 32.400 30.300 -0.183 0.000 1.199 55 R HN 0.709 nan 8.270 nan 0.000 0.443 56 L N 3.284 124.370 121.223 -0.229 0.000 2.313 56 L HA 0.320 4.671 4.340 0.018 0.000 0.273 56 L C -0.300 176.491 176.870 -0.131 0.000 1.028 56 L CA -0.247 54.507 54.840 -0.144 0.000 0.871 56 L CB 0.732 42.757 42.059 -0.056 0.000 1.242 56 L HN 0.440 nan 8.230 nan 0.000 0.434 57 K N 4.030 124.385 120.400 -0.075 0.000 2.383 57 K HA 0.248 4.579 4.320 0.018 0.000 0.286 57 K C -0.798 175.852 176.600 0.083 0.000 1.051 57 K CA 0.067 56.347 56.287 -0.012 0.000 0.974 57 K CB 0.397 32.896 32.500 -0.000 0.000 0.968 57 K HN 0.667 nan 8.250 nan 0.000 0.475 58 Q N 3.225 123.127 119.800 0.171 0.000 2.356 58 Q HA 0.285 4.635 4.340 0.018 0.000 0.270 58 Q C -1.362 174.830 176.000 0.320 0.000 1.058 58 Q CA -0.795 55.207 55.803 0.332 0.000 0.802 58 Q CB 2.690 31.751 28.738 0.539 0.000 1.303 58 Q HN 0.531 nan 8.270 nan 0.000 0.444 59 Q N 1.824 121.812 119.800 0.314 0.000 2.331 59 Q HA 0.675 5.026 4.340 0.018 0.000 0.272 59 Q C -1.598 174.547 176.000 0.242 0.000 1.062 59 Q CA -0.741 55.110 55.803 0.080 0.000 0.806 59 Q CB 2.155 30.939 28.738 0.078 0.000 1.312 59 Q HN 0.690 nan 8.270 nan 0.000 0.431 60 W N -0.237 120.976 121.300 -0.145 0.000 2.989 60 W HA 0.680 5.354 4.660 0.023 0.000 0.344 60 W C -2.267 174.176 176.519 -0.126 0.000 1.233 60 W CA -0.883 56.431 57.345 -0.051 0.000 1.187 60 W CB 0.243 29.763 29.460 0.101 0.000 1.443 60 W HN 0.281 nan 8.180 nan 0.000 0.573 61 V N 2.337 122.346 119.914 0.158 0.000 2.483 61 V HA 0.285 4.416 4.120 0.018 0.000 0.295 61 V C -0.810 175.408 176.094 0.208 0.000 1.035 61 V CA -0.321 62.009 62.300 0.051 0.000 0.896 61 V CB 1.439 33.310 31.823 0.079 0.000 0.986 61 V HN 0.534 nan 8.190 nan 0.000 0.447 62 D N 2.705 123.180 120.400 0.125 0.000 2.427 62 D HA 0.136 4.787 4.640 0.018 0.000 0.226 62 D C 0.548 176.935 176.300 0.144 0.000 1.076 62 D CA -0.420 53.710 54.000 0.216 0.000 0.849 62 D CB 1.109 42.068 40.800 0.265 0.000 1.052 62 D HN 0.552 nan 8.370 nan 0.000 0.515 63 Y N 4.815 125.133 120.300 0.029 0.000 2.139 63 Y HA -0.258 4.302 4.550 0.018 0.000 0.282 63 Y C 1.418 177.332 175.900 0.024 0.000 1.179 63 Y CA 1.852 59.954 58.100 0.002 0.000 1.161 63 Y CB 0.065 38.507 38.460 -0.031 0.000 0.970 63 Y HN 0.449 nan 8.280 nan 0.000 0.511 64 N N 0.157 118.900 118.700 0.071 0.000 2.449 64 N HA 0.043 4.794 4.740 0.018 0.000 0.191 64 N C 0.079 175.598 175.510 0.015 0.000 1.161 64 N CA 0.517 53.583 53.050 0.027 0.000 0.863 64 N CB 0.119 38.702 38.487 0.161 0.000 0.980 64 N HN 0.397 nan 8.380 nan 0.000 0.458 65 L N 0.714 121.935 121.223 -0.004 0.000 3.108 65 L HA 0.264 4.615 4.340 0.018 0.000 0.251 65 L C 0.076 176.979 176.870 0.055 0.000 1.315 65 L CA -0.059 54.768 54.840 -0.021 0.000 1.048 65 L CB 0.123 42.157 42.059 -0.043 0.000 1.432 65 L HN -0.196 nan 8.230 nan 0.000 0.543 66 K N 0.587 120.988 120.400 0.003 0.000 2.139 66 K HA 0.678 5.009 4.320 0.018 0.000 0.243 66 K C -1.012 175.711 176.600 0.206 0.000 0.983 66 K CA -0.568 55.702 56.287 -0.028 0.000 0.890 66 K CB 1.927 34.337 32.500 -0.151 0.000 1.090 66 K HN 0.146 nan 8.250 nan 0.000 0.445 67 W N -0.649 120.664 121.300 0.022 0.000 2.881 67 W HA 0.360 5.030 4.660 0.017 0.000 0.380 67 W C -1.927 174.667 176.519 0.126 0.000 1.170 67 W CA -0.812 56.568 57.345 0.059 0.000 1.171 67 W CB 0.505 29.939 29.460 -0.045 0.000 1.464 67 W HN 0.247 nan 8.180 nan 0.000 0.574 68 N N 1.576 120.538 118.700 0.437 0.000 2.446 68 N HA 0.379 5.130 4.740 0.018 0.000 0.265 68 N C -1.944 173.776 175.510 0.349 0.000 0.975 68 N CA -2.217 50.943 53.050 0.183 0.000 0.928 68 N CB 2.330 40.891 38.487 0.124 0.000 1.160 68 N HN 0.099 nan 8.380 nan 0.000 0.495 69 P HA -0.133 nan 4.420 nan 0.000 0.217 69 P C 0.460 177.815 177.300 0.092 0.000 1.151 69 P CA 1.202 64.385 63.100 0.139 0.000 0.849 69 P CB 0.416 31.998 31.700 -0.196 0.000 0.787 70 D N -0.848 119.551 120.400 -0.002 0.000 2.218 70 D HA -0.126 4.525 4.640 0.018 0.000 0.204 70 D C 1.000 177.250 176.300 -0.082 0.000 0.976 70 D CA 1.064 55.034 54.000 -0.050 0.000 0.853 70 D CB -0.460 40.304 40.800 -0.059 0.000 0.939 70 D HN 0.222 nan 8.370 nan 0.000 0.481 71 D N -0.736 119.633 120.400 -0.052 0.000 2.363 71 D HA -0.064 4.587 4.640 0.018 0.000 0.220 71 D C 0.047 175.930 176.300 -0.695 0.000 0.994 71 D CA 0.484 54.298 54.000 -0.310 0.000 0.890 71 D CB 0.009 40.631 40.800 -0.296 0.000 0.906 71 D HN 0.366 nan 8.370 nan 0.000 0.530 72 Y N -0.885 119.351 120.300 -0.108 0.000 2.555 72 Y HA 0.377 4.938 4.550 0.019 0.000 0.317 72 Y C 1.237 176.755 175.900 -0.638 0.000 0.928 72 Y CA -0.843 57.099 58.100 -0.264 0.000 1.116 72 Y CB 0.933 39.328 38.460 -0.107 0.000 1.169 72 Y HN -0.078 nan 8.280 nan 0.000 0.627 73 G N 0.316 108.658 108.800 -0.764 0.000 2.283 73 G HA2 -0.092 3.879 3.960 0.018 0.000 0.280 73 G HA3 -0.092 3.879 3.960 0.018 0.000 0.280 73 G C 1.230 176.024 174.900 -0.177 0.000 1.029 73 G CA 0.668 45.458 45.100 -0.518 0.000 0.840 73 G HN 1.467 nan 8.290 nan 0.000 0.505 74 G N -2.954 105.790 108.800 -0.094 0.000 2.184 74 G HA2 -0.097 3.874 3.960 0.018 0.000 0.264 74 G HA3 -0.097 3.874 3.960 0.018 0.000 0.264 74 G C 0.610 175.534 174.900 0.042 0.000 0.975 74 G CA 0.504 45.587 45.100 -0.028 0.000 0.642 74 G HN 1.692 nan 8.290 nan 0.000 0.536 75 V N 0.713 120.683 119.914 0.093 0.000 2.493 75 V HA 0.202 4.333 4.120 0.018 0.000 0.292 75 V C 1.367 177.678 176.094 0.362 0.000 1.016 75 V CA 1.508 63.909 62.300 0.169 0.000 1.097 75 V CB 1.189 33.079 31.823 0.112 0.000 0.947 75 V HN 0.448 nan 8.190 nan 0.000 0.479 76 K N 3.813 124.396 120.400 0.305 0.000 2.402 76 K HA 0.225 4.556 4.320 0.018 0.000 0.204 76 K C 0.166 177.029 176.600 0.438 0.000 1.056 76 K CA -0.082 56.426 56.287 0.370 0.000 1.069 76 K CB 0.536 33.149 32.500 0.189 0.000 0.888 76 K HN 0.803 nan 8.250 nan 0.000 0.546 77 K N 0.960 121.590 120.400 0.383 0.000 2.568 77 K HA 0.516 4.846 4.320 0.018 0.000 0.273 77 K C -1.125 175.538 176.600 0.105 0.000 0.951 77 K CA -1.015 55.424 56.287 0.254 0.000 0.854 77 K CB 1.682 34.218 32.500 0.061 0.000 1.424 77 K HN 0.036 nan 8.250 nan 0.000 0.427 78 I N -2.265 118.313 120.570 0.013 0.000 2.918 78 I HA 0.481 4.662 4.170 0.018 0.000 0.301 78 I C -1.315 174.706 176.117 -0.161 0.000 1.312 78 I CA -1.096 60.136 61.300 -0.114 0.000 1.007 78 I CB 2.343 40.265 38.000 -0.130 0.000 1.281 78 I HN 0.609 nan 8.210 nan 0.000 0.440 79 H N 4.975 124.060 119.070 0.025 0.000 2.467 79 H HA 0.727 5.293 4.556 0.018 0.000 0.326 79 H C -0.574 174.755 175.328 0.002 0.000 1.094 79 H CA -0.307 55.754 56.048 0.023 0.000 1.253 79 H CB 2.109 31.887 29.762 0.027 0.000 1.439 79 H HN 0.709 nan 8.280 nan 0.000 0.479 80 I N -0.119 120.524 120.570 0.122 0.000 2.865 80 I HA 0.513 4.694 4.170 0.018 0.000 0.302 80 I C -3.024 173.091 176.117 -0.003 0.000 1.140 80 I CA -2.946 58.375 61.300 0.036 0.000 1.021 80 I CB 2.800 40.822 38.000 0.037 0.000 1.233 80 I HN 0.148 nan 8.210 nan 0.000 0.427 81 P HA 0.072 nan 4.420 nan 0.000 0.264 81 P C 0.653 177.882 177.300 -0.118 0.000 1.193 81 P CA -0.016 63.051 63.100 -0.056 0.000 0.763 81 P CB 0.858 32.514 31.700 -0.075 0.000 0.810 82 S N 1.729 117.337 115.700 -0.153 0.000 2.447 82 S HA -0.173 4.308 4.470 0.018 0.000 0.233 82 S C 1.242 175.644 174.600 -0.331 0.000 1.006 82 S CA 1.020 58.968 58.200 -0.419 0.000 0.957 82 S CB -0.746 61.956 63.200 -0.828 0.000 0.773 82 S HN 0.396 nan 8.310 nan 0.000 0.507 83 E N 1.550 121.669 120.200 -0.133 0.000 2.409 83 E HA 0.040 4.401 4.350 0.018 0.000 0.198 83 E C 1.793 178.351 176.600 -0.070 0.000 1.024 83 E CA 0.668 57.038 56.400 -0.050 0.000 0.861 83 E CB -0.070 29.662 29.700 0.053 0.000 0.788 83 E HN 0.590 nan 8.360 nan 0.000 0.521 84 K N 0.317 120.635 120.400 -0.136 0.000 2.400 84 K HA 0.145 4.476 4.320 0.018 0.000 0.194 84 K C 1.033 177.659 176.600 0.043 0.000 1.033 84 K CA 0.293 56.466 56.287 -0.190 0.000 1.021 84 K CB 0.259 32.405 32.500 -0.591 0.000 0.808 84 K HN 0.272 nan 8.250 nan 0.000 0.505 85 I N -3.573 117.061 120.570 0.107 0.000 3.023 85 I HA 0.425 4.606 4.170 0.018 0.000 0.312 85 I C -0.448 175.895 176.117 0.377 0.000 1.056 85 I CA -1.414 60.100 61.300 0.356 0.000 1.033 85 I CB 1.043 39.206 38.000 0.271 0.000 1.233 85 I HN -0.094 nan 8.210 nan 0.000 0.462 86 W N 3.161 124.688 121.300 0.377 0.000 2.170 86 W HA 0.475 5.144 4.660 0.014 0.000 0.336 86 W C -0.594 175.985 176.519 0.100 0.000 1.283 86 W CA 0.016 57.474 57.345 0.188 0.000 1.224 86 W CB 0.614 30.168 29.460 0.156 0.000 1.132 86 W HN 0.500 nan 8.180 nan 0.000 0.571 87 R N 5.968 125.845 120.500 -1.039 0.000 2.725 87 R HA 0.224 4.575 4.340 0.018 0.000 0.277 87 R C -1.772 173.378 176.300 -1.917 0.000 0.987 87 R CA -1.647 53.706 56.100 -1.246 0.000 0.901 87 R CB 2.079 31.953 30.300 -0.710 0.000 1.207 87 R HN 0.322 nan 8.270 nan 0.000 0.463 88 P HA -0.116 nan 4.420 nan 0.000 0.233 88 P C -0.391 176.718 177.300 -0.319 0.000 1.167 88 P CA 0.925 63.483 63.100 -0.903 0.000 0.770 88 P CB 0.114 31.482 31.700 -0.552 0.000 0.837 89 D N -0.845 119.377 120.400 -0.296 0.000 2.718 89 D HA -0.112 4.538 4.640 0.018 0.000 0.242 89 D C -0.681 175.622 176.300 0.006 0.000 1.123 89 D CA 0.157 54.097 54.000 -0.100 0.000 0.690 89 D CB -1.838 38.881 40.800 -0.134 0.000 1.059 89 D HN -0.092 nan 8.370 nan 0.000 0.429 90 V N 0.691 120.641 119.914 0.061 0.000 2.555 90 V HA 0.424 4.555 4.120 0.018 0.000 0.286 90 V C 1.056 177.255 176.094 0.175 0.000 1.044 90 V CA 0.093 62.471 62.300 0.130 0.000 1.026 90 V CB 1.323 33.231 31.823 0.142 0.000 0.981 90 V HN 0.324 nan 8.190 nan 0.000 0.480 91 V N 3.754 123.815 119.914 0.245 0.000 3.040 91 V HA 0.731 4.861 4.120 0.018 0.000 0.312 91 V C -0.737 175.596 176.094 0.398 0.000 1.115 91 V CA -1.264 61.236 62.300 0.333 0.000 0.998 91 V CB 1.971 33.965 31.823 0.285 0.000 1.042 91 V HN 0.651 nan 8.190 nan 0.000 0.433 92 L N 4.335 125.720 121.223 0.270 0.000 2.265 92 L HA 0.560 4.911 4.340 0.018 0.000 0.288 92 L C -0.168 176.647 176.870 -0.092 0.000 1.058 92 L CA 0.088 54.831 54.840 -0.162 0.000 0.809 92 L CB 0.732 42.367 42.059 -0.707 0.000 1.179 92 L HN 0.838 nan 8.230 nan 0.000 0.429 93 Y N 2.563 122.738 120.300 -0.210 0.000 2.716 93 Y HA 0.478 4.999 4.550 -0.048 0.000 0.260 93 Y C 0.263 175.954 175.900 -0.349 0.000 1.141 93 Y CA -0.833 56.996 58.100 -0.451 0.000 1.168 93 Y CB -0.563 37.735 38.460 -0.269 0.000 1.189 93 Y HN 0.627 nan 8.280 nan 0.000 0.549 94 N N 0.049 118.574 118.700 -0.292 0.000 2.622 94 N HA 0.132 4.883 4.740 0.018 0.000 0.304 94 N C -1.350 174.056 175.510 -0.173 0.000 1.844 94 N CA -0.310 52.630 53.050 -0.183 0.000 0.886 94 N CB -0.271 38.130 38.487 -0.142 0.000 1.366 94 N HN 0.260 nan 8.380 nan 0.000 0.491 95 N N 0.640 119.211 118.700 -0.214 0.000 2.420 95 N HA 0.342 5.093 4.740 0.018 0.000 0.262 95 N C 1.200 176.660 175.510 -0.084 0.000 1.144 95 N CA 0.104 53.065 53.050 -0.149 0.000 0.952 95 N CB 1.334 39.728 38.487 -0.156 0.000 1.081 95 N HN 0.362 nan 8.380 nan 0.000 0.480 96 A N 3.638 126.441 122.820 -0.029 0.000 1.859 96 A HA -0.131 4.200 4.320 0.018 0.000 0.217 96 A C 0.347 177.922 177.584 -0.016 0.000 1.198 96 A CA 1.349 53.383 52.037 -0.006 0.000 0.629 96 A CB -0.280 18.744 19.000 0.040 0.000 0.830 96 A HN 0.698 nan 8.150 nan 0.000 0.446 97 D N -1.849 118.550 120.400 -0.001 0.000 2.329 97 D HA 0.454 5.105 4.640 0.018 0.000 0.232 97 D C 0.799 177.100 176.300 0.003 0.000 1.088 97 D CA 0.910 54.911 54.000 0.002 0.000 0.835 97 D CB 1.289 42.099 40.800 0.016 0.000 1.078 97 D HN 0.484 nan 8.370 nan 0.000 0.495 98 G N 2.865 111.662 108.800 -0.004 0.000 2.491 98 G HA2 -0.257 3.714 3.960 0.018 0.000 0.203 98 G HA3 -0.257 3.714 3.960 0.018 0.000 0.203 98 G C 0.647 175.553 174.900 0.010 0.000 1.052 98 G CA 0.311 45.419 45.100 0.013 0.000 0.675 98 G HN 0.550 nan 8.290 nan 0.000 0.504 99 D N -1.969 118.400 120.400 -0.052 0.000 2.458 99 D HA -0.095 4.556 4.640 0.018 0.000 0.173 99 D C 0.050 176.125 176.300 -0.376 0.000 0.913 99 D CA 1.932 55.830 54.000 -0.170 0.000 0.996 99 D CB -1.100 39.651 40.800 -0.082 0.000 1.052 99 D HN 0.760 nan 8.370 nan 0.000 0.478 100 F N -0.466 119.492 119.950 0.014 0.000 2.665 100 F HA 0.651 5.185 4.527 0.012 0.000 0.308 100 F C 0.238 176.055 175.800 0.028 0.000 1.112 100 F CA -0.520 57.490 58.000 0.016 0.000 0.972 100 F CB 1.300 40.321 39.000 0.034 0.000 1.295 100 F HN -0.079 nan 8.300 nan 0.000 0.440 101 A N 2.381 125.347 122.820 0.242 0.000 2.280 101 A HA 0.666 4.996 4.320 0.018 0.000 0.268 101 A C -0.268 177.446 177.584 0.217 0.000 1.111 101 A CA -0.393 51.783 52.037 0.232 0.000 0.814 101 A CB 0.250 19.478 19.000 0.380 0.000 1.093 101 A HN 0.649 nan 8.150 nan 0.000 0.498 102 I N 0.838 121.516 120.570 0.180 0.000 2.416 102 I HA 0.364 4.544 4.170 0.018 0.000 0.288 102 I C 0.041 176.218 176.117 0.100 0.000 1.051 102 I CA -0.044 61.318 61.300 0.103 0.000 1.375 102 I CB 0.877 38.915 38.000 0.064 0.000 1.407 102 I HN 0.531 nan 8.210 nan 0.000 0.516 103 V N 3.864 123.809 119.914 0.052 0.000 3.078 103 V HA 0.619 4.750 4.120 0.018 0.000 0.311 103 V C -0.923 175.168 176.094 -0.005 0.000 1.138 103 V CA -0.921 61.410 62.300 0.052 0.000 1.007 103 V CB 2.142 34.050 31.823 0.142 0.000 1.045 103 V HN 0.780 nan 8.190 nan 0.000 0.432 104 K N 2.839 123.274 120.400 0.059 0.000 2.502 104 K HA 0.513 4.844 4.320 0.018 0.000 0.254 104 K C -1.559 175.238 176.600 0.328 0.000 0.947 104 K CA -0.713 55.627 56.287 0.088 0.000 0.834 104 K CB 1.278 33.807 32.500 0.050 0.000 1.112 104 K HN 0.645 nan 8.250 nan 0.000 0.427 105 F N 4.244 124.309 119.950 0.192 0.000 2.541 105 F HA 0.068 4.604 4.527 0.015 0.000 0.347 105 F C 1.054 177.049 175.800 0.326 0.000 1.242 105 F CA -0.358 57.876 58.000 0.389 0.000 1.123 105 F CB -0.520 38.666 39.000 0.311 0.000 1.354 105 F HN 0.434 nan 8.300 nan 0.000 0.621 106 T N 0.565 115.455 114.554 0.560 0.000 2.788 106 T HA 0.361 4.722 4.350 0.018 0.000 0.280 106 T C 0.297 175.238 174.700 0.402 0.000 0.984 106 T CA -1.157 61.156 62.100 0.354 0.000 0.972 106 T CB 1.127 70.117 68.868 0.203 0.000 1.039 106 T HN 0.492 nan 8.240 nan 0.000 0.530 107 K N -0.067 120.460 120.400 0.211 0.000 2.276 107 K HA 0.472 4.803 4.320 0.018 0.000 0.259 107 K C 0.114 176.847 176.600 0.221 0.000 1.001 107 K CA -1.025 55.348 56.287 0.144 0.000 0.927 107 K CB 0.355 32.889 32.500 0.058 0.000 0.969 107 K HN 0.570 nan 8.250 nan 0.000 0.490 108 V N -0.745 119.246 119.914 0.129 0.000 2.975 108 V HA 0.525 4.656 4.120 0.018 0.000 0.318 108 V C -0.742 175.469 176.094 0.194 0.000 1.077 108 V CA -1.317 61.062 62.300 0.132 0.000 1.000 108 V CB 1.397 33.160 31.823 -0.101 0.000 1.066 108 V HN 0.731 nan 8.190 nan 0.000 0.452 109 L N 3.691 125.008 121.223 0.157 0.000 2.272 109 L HA 0.761 5.111 4.340 0.018 0.000 0.289 109 L C -0.782 176.098 176.870 0.017 0.000 1.032 109 L CA -0.365 54.546 54.840 0.118 0.000 0.810 109 L CB 1.047 43.186 42.059 0.134 0.000 1.205 109 L HN 0.885 nan 8.230 nan 0.000 0.422 110 L N 5.281 126.516 121.223 0.019 0.000 2.362 110 L HA 0.674 5.025 4.340 0.018 0.000 0.275 110 L C -1.081 175.871 176.870 0.136 0.000 0.998 110 L CA -0.186 54.683 54.840 0.048 0.000 0.820 110 L CB 1.552 43.664 42.059 0.089 0.000 1.270 110 L HN 0.797 nan 8.230 nan 0.000 0.415 111 D N 1.728 122.126 120.400 -0.003 0.000 2.384 111 D HA 0.195 4.846 4.640 0.018 0.000 0.250 111 D C 0.797 176.667 176.300 -0.718 0.000 1.029 111 D CA -0.141 53.761 54.000 -0.164 0.000 0.990 111 D CB 0.378 41.033 40.800 -0.241 0.000 1.175 111 D HN 0.610 nan 8.370 nan 0.000 0.532 112 Y N -1.399 118.114 120.300 -1.311 0.000 2.538 112 Y HA -0.104 4.458 4.550 0.019 0.000 0.287 112 Y C 1.724 177.064 175.900 -0.934 0.000 1.157 112 Y CA 1.288 58.146 58.100 -2.069 0.000 1.338 112 Y CB -1.153 36.232 38.460 -1.792 0.000 0.970 112 Y HN 0.393 nan 8.280 nan 0.000 0.564 113 T N -3.616 110.282 114.554 -1.092 0.000 3.129 113 T HA 0.401 4.762 4.350 0.018 0.000 0.251 113 T C 1.654 176.147 174.700 -0.345 0.000 1.117 113 T CA 0.402 62.114 62.100 -0.647 0.000 1.034 113 T CB -0.374 68.135 68.868 -0.599 0.000 0.968 113 T HN 0.928 nan 8.240 nan 0.000 0.526 114 G N 1.071 109.683 108.800 -0.315 0.000 2.157 114 G HA2 -0.248 3.723 3.960 0.018 0.000 0.239 114 G HA3 -0.248 3.723 3.960 0.018 0.000 0.239 114 G C -0.068 174.757 174.900 -0.124 0.000 0.982 114 G CA 0.116 45.126 45.100 -0.151 0.000 0.650 114 G HN 0.879 nan 8.290 nan 0.000 0.527 115 H N 0.671 119.597 119.070 -0.241 0.000 2.767 115 H HA 0.530 5.097 4.556 0.019 0.000 0.316 115 H C 0.039 175.214 175.328 -0.256 0.000 1.059 115 H CA 0.235 56.151 56.048 -0.221 0.000 1.461 115 H CB 0.355 29.992 29.762 -0.209 0.000 1.475 115 H HN 0.292 nan 8.280 nan 0.000 0.531 116 I N 4.322 124.410 120.570 -0.805 0.000 2.441 116 I HA 0.126 4.307 4.170 0.018 0.000 0.295 116 I C 0.011 175.713 176.117 -0.692 0.000 0.994 116 I CA -0.500 60.357 61.300 -0.739 0.000 1.144 116 I CB 1.990 39.278 38.000 -1.187 0.000 1.314 116 I HN 0.501 nan 8.210 nan 0.000 0.445 117 T N 4.718 119.104 114.554 -0.281 0.000 2.847 117 T HA 0.281 4.642 4.350 0.018 0.000 0.291 117 T C -1.480 173.268 174.700 0.080 0.000 0.998 117 T CA -0.394 61.669 62.100 -0.061 0.000 0.967 117 T CB 0.711 69.631 68.868 0.086 0.000 0.954 117 T HN 0.426 nan 8.240 nan 0.000 0.441 118 W N 3.291 124.527 121.300 -0.106 0.000 2.683 118 W HA 0.553 5.222 4.660 0.015 0.000 0.329 118 W C -0.679 175.859 176.519 0.033 0.000 1.037 118 W CA -0.978 56.354 57.345 -0.022 0.000 1.232 118 W CB 1.498 30.968 29.460 0.018 0.000 1.390 118 W HN 0.454 nan 8.180 nan 0.000 0.465 119 T N 7.467 121.956 114.554 -0.109 0.000 3.585 119 T HA 0.203 4.564 4.350 0.018 0.000 0.252 119 T C -2.589 171.899 174.700 -0.353 0.000 1.382 119 T CA -0.907 61.061 62.100 -0.220 0.000 1.584 119 T CB 0.335 69.157 68.868 -0.075 0.000 0.892 119 T HN 0.164 nan 8.240 nan 0.000 0.671 120 P HA 0.252 nan 4.420 nan 0.000 0.271 120 P C -2.800 174.326 177.300 -0.291 0.000 1.216 120 P CA -1.258 61.538 63.100 -0.507 0.000 0.771 120 P CB 0.561 31.748 31.700 -0.854 0.000 0.864 121 P HA 0.440 nan 4.420 nan 0.000 0.279 121 P C -1.035 176.175 177.300 -0.151 0.000 1.252 121 P CA -0.333 62.669 63.100 -0.163 0.000 0.811 121 P CB 1.245 32.880 31.700 -0.109 0.000 1.035 122 A N 1.639 124.325 122.820 -0.223 0.000 2.610 122 A HA 0.684 5.015 4.320 0.018 0.000 0.291 122 A C -1.316 176.126 177.584 -0.236 0.000 1.086 122 A CA -0.665 51.260 52.037 -0.187 0.000 0.677 122 A CB 0.936 19.823 19.000 -0.189 0.000 1.278 122 A HN 0.402 nan 8.150 nan 0.000 0.414 123 I N 1.763 122.310 120.570 -0.038 0.000 2.382 123 I HA 0.429 4.610 4.170 0.018 0.000 0.285 123 I C -1.263 175.019 176.117 0.275 0.000 1.007 123 I CA -0.273 61.043 61.300 0.026 0.000 1.142 123 I CB 1.002 39.029 38.000 0.045 0.000 1.289 123 I HN 0.404 nan 8.210 nan 0.000 0.453 124 F N 5.016 124.980 119.950 0.023 0.000 2.422 124 F HA 0.519 5.062 4.527 0.027 0.000 0.333 124 F C 0.291 176.114 175.800 0.038 0.000 1.095 124 F CA -1.512 56.510 58.000 0.036 0.000 1.038 124 F CB 1.511 40.537 39.000 0.044 0.000 1.156 124 F HN 0.236 nan 8.300 nan 0.000 0.483 125 K N 1.872 122.387 120.400 0.192 0.000 2.394 125 K HA 0.581 4.912 4.320 0.018 0.000 0.260 125 K C -0.975 175.669 176.600 0.073 0.000 0.967 125 K CA -0.474 55.879 56.287 0.110 0.000 0.855 125 K CB 1.879 34.421 32.500 0.069 0.000 1.101 125 K HN 0.505 nan 8.250 nan 0.000 0.433 126 S N 1.787 117.536 115.700 0.081 0.000 2.513 126 S HA 0.240 4.721 4.470 0.018 0.000 0.299 126 S C -1.227 173.397 174.600 0.041 0.000 1.087 126 S CA -0.795 57.435 58.200 0.050 0.000 1.012 126 S CB 0.765 63.996 63.200 0.051 0.000 1.044 126 S HN 0.504 nan 8.310 nan 0.000 0.485 127 Y N 1.688 121.950 120.300 -0.062 0.000 2.309 127 Y HA 0.488 5.046 4.550 0.013 0.000 0.327 127 Y C -0.485 175.360 175.900 -0.091 0.000 1.172 127 Y CA -1.009 57.052 58.100 -0.066 0.000 1.280 127 Y CB 0.268 38.691 38.460 -0.062 0.000 1.234 127 Y HN 0.689 nan 8.280 nan 0.000 0.512 128 c N 5.541 123.593 118.600 -0.912 0.000 2.507 128 c HA 0.467 5.048 4.570 0.018 0.000 0.319 128 c C -0.459 173.045 174.090 -0.976 0.000 1.208 128 c CA -0.926 54.952 56.329 -0.751 0.000 1.619 128 c CB 1.017 43.267 42.510 -0.433 0.000 2.230 128 c HN 0.822 nan 8.230 nan 0.000 0.492 129 E N 1.509 121.366 120.200 -0.570 0.000 2.156 129 E HA 0.509 4.869 4.350 0.018 0.000 0.279 129 E C -0.653 175.839 176.600 -0.180 0.000 0.965 129 E CA -0.218 55.983 56.400 -0.332 0.000 0.789 129 E CB 0.546 30.146 29.700 -0.166 0.000 1.098 129 E HN 0.516 nan 8.360 nan 0.000 0.397 130 I N 5.347 125.852 120.570 -0.107 0.000 2.598 130 I HA 0.034 4.215 4.170 0.018 0.000 0.284 130 I C 0.281 176.403 176.117 0.008 0.000 1.140 130 I CA 0.099 61.381 61.300 -0.029 0.000 1.420 130 I CB 0.448 38.447 38.000 -0.002 0.000 1.387 130 I HN 0.498 nan 8.210 nan 0.000 0.553 131 I N 7.727 128.333 120.570 0.060 0.000 2.260 131 I HA 0.005 4.186 4.170 0.018 0.000 0.297 131 I C 0.861 177.135 176.117 0.261 0.000 1.143 131 I CA -0.203 61.156 61.300 0.098 0.000 1.271 131 I CB 0.415 38.460 38.000 0.075 0.000 1.461 131 I HN 0.457 nan 8.210 nan 0.000 0.530 132 V N 1.397 121.420 119.914 0.182 0.000 3.292 132 V HA 0.067 4.198 4.120 0.018 0.000 0.372 132 V C 1.222 177.600 176.094 0.473 0.000 1.249 132 V CA 0.155 62.548 62.300 0.155 0.000 1.378 132 V CB -0.325 31.270 31.823 -0.381 0.000 1.245 132 V HN 0.744 nan 8.190 nan 0.000 0.467 133 T N 0.218 115.059 114.554 0.478 0.000 2.781 133 T HA 0.096 4.456 4.350 0.018 0.000 0.252 133 T C 0.556 175.598 174.700 0.570 0.000 1.039 133 T CA 1.153 63.464 62.100 0.352 0.000 1.147 133 T CB -0.089 68.825 68.868 0.077 0.000 0.865 133 T HN 0.699 nan 8.240 nan 0.000 0.423 134 H N -1.080 118.068 119.070 0.130 0.000 2.621 134 H HA 0.490 5.058 4.556 0.019 0.000 0.360 134 H C -1.260 173.554 175.328 -0.858 0.000 1.163 134 H CA -1.846 54.096 56.048 -0.176 0.000 1.194 134 H CB 0.772 30.479 29.762 -0.093 0.000 1.649 134 H HN 0.188 nan 8.280 nan 0.000 0.532 135 F N 2.872 122.381 119.950 -0.735 0.000 2.396 135 F HA 0.412 4.950 4.527 0.018 0.000 0.343 135 F C -1.960 173.602 175.800 -0.397 0.000 1.104 135 F CA -1.553 55.966 58.000 -0.801 0.000 1.161 135 F CB 0.612 39.366 39.000 -0.410 0.000 1.146 135 F HN 0.417 nan 8.300 nan 0.000 0.522 136 P HA 0.222 nan 4.420 nan 0.000 0.278 136 P C -1.162 175.576 177.300 -0.938 0.000 1.266 136 P CA -0.259 61.836 63.100 -1.675 0.000 0.807 136 P CB 0.471 31.378 31.700 -1.320 0.000 1.094 137 F N 0.374 120.171 119.950 -0.255 0.000 2.640 137 F HA 0.134 4.671 4.527 0.018 0.000 0.331 137 F C 0.713 176.477 175.800 -0.060 0.000 1.200 137 F CA -0.328 57.631 58.000 -0.068 0.000 1.278 137 F CB -0.617 38.392 39.000 0.014 0.000 1.571 137 F HN 0.183 nan 8.300 nan 0.000 0.576 138 D N -1.110 119.268 120.400 -0.037 0.000 2.460 138 D HA 0.050 4.700 4.640 0.018 0.000 0.229 138 D C -0.056 176.285 176.300 0.068 0.000 1.170 138 D CA 0.018 54.021 54.000 0.005 0.000 0.827 138 D CB -0.163 40.590 40.800 -0.077 0.000 0.973 138 D HN 0.354 nan 8.370 nan 0.000 0.496 139 E N 0.426 120.678 120.200 0.087 0.000 2.234 139 E HA 0.304 4.664 4.350 0.018 0.000 0.266 139 E C -0.780 175.863 176.600 0.071 0.000 0.877 139 E CA -0.802 55.651 56.400 0.089 0.000 0.758 139 E CB 1.855 31.595 29.700 0.067 0.000 1.170 139 E HN 0.307 nan 8.360 nan 0.000 0.415 140 Q N 2.188 122.011 119.800 0.039 0.000 2.397 140 Q HA 0.508 4.859 4.340 0.018 0.000 0.275 140 Q C -1.087 174.846 176.000 -0.112 0.000 1.090 140 Q CA -1.117 54.658 55.803 -0.047 0.000 0.809 140 Q CB 1.831 30.521 28.738 -0.080 0.000 1.362 140 Q HN 0.186 nan 8.270 nan 0.000 0.431 141 N N 1.507 120.103 118.700 -0.173 0.000 2.469 141 N HA 0.330 5.081 4.740 0.018 0.000 0.253 141 N C -1.675 173.637 175.510 -0.330 0.000 0.970 141 N CA -0.316 52.608 53.050 -0.210 0.000 0.940 141 N CB 0.993 39.388 38.487 -0.155 0.000 1.128 141 N HN 0.700 nan 8.380 nan 0.000 0.503 142 c N 2.221 120.502 118.600 -0.532 0.000 2.341 142 c HA 0.776 5.357 4.570 0.018 0.000 0.338 142 c C 0.506 174.361 174.090 -0.392 0.000 1.257 142 c CA -0.863 55.115 56.329 -0.585 0.000 1.883 142 c CB -0.094 41.847 42.510 -0.949 0.000 2.334 142 c HN 0.775 nan 8.230 nan 0.000 0.524 143 S N 2.844 118.452 115.700 -0.153 0.000 2.600 143 S HA 0.879 5.359 4.470 0.018 0.000 0.300 143 S C -1.091 173.535 174.600 0.043 0.000 1.087 143 S CA -0.738 57.472 58.200 0.017 0.000 0.965 143 S CB 1.228 64.454 63.200 0.044 0.000 1.089 143 S HN 0.694 nan 8.310 nan 0.000 0.496 144 M N 1.823 121.485 119.600 0.104 0.000 2.165 144 M HA 0.437 4.928 4.480 0.018 0.000 0.283 144 M C -0.879 175.415 176.300 -0.011 0.000 0.978 144 M CA -0.351 54.968 55.300 0.033 0.000 0.948 144 M CB 2.353 35.058 32.600 0.175 0.000 1.599 144 M HN 0.720 nan 8.290 nan 0.000 0.450 145 K N 4.295 124.561 120.400 -0.224 0.000 2.213 145 K HA 0.737 5.068 4.320 0.018 0.000 0.270 145 K C -1.663 174.605 176.600 -0.553 0.000 1.002 145 K CA -0.362 55.706 56.287 -0.365 0.000 0.868 145 K CB 1.000 33.175 32.500 -0.542 0.000 1.093 145 K HN 0.721 nan 8.250 nan 0.000 0.454 146 L N 2.859 123.955 121.223 -0.212 0.000 2.362 146 L HA 0.741 5.092 4.340 0.018 0.000 0.271 146 L C 0.103 177.096 176.870 0.206 0.000 1.002 146 L CA -0.847 53.991 54.840 -0.003 0.000 0.818 146 L CB 2.252 44.403 42.059 0.154 0.000 1.298 146 L HN 0.867 nan 8.230 nan 0.000 0.420 147 G N -0.273 108.772 108.800 0.409 0.000 2.547 147 G HA2 0.448 4.419 3.960 0.018 0.000 0.291 147 G HA3 0.448 4.419 3.960 0.018 0.000 0.291 147 G C -0.906 174.169 174.900 0.290 0.000 1.471 147 G CA -0.558 44.771 45.100 0.382 0.000 0.798 147 G HN 0.508 nan 8.290 nan 0.000 0.504 148 T N -1.185 113.486 114.554 0.194 0.000 2.916 148 T HA 0.202 4.562 4.350 0.018 0.000 0.303 148 T C 1.430 176.188 174.700 0.098 0.000 1.025 148 T CA -0.165 62.022 62.100 0.145 0.000 1.142 148 T CB 1.898 70.875 68.868 0.182 0.000 0.947 148 T HN 0.717 nan 8.240 nan 0.000 0.544 149 R N 1.664 122.178 120.500 0.024 0.000 2.081 149 R HA -0.094 4.257 4.340 0.018 0.000 0.235 149 R C 1.451 177.700 176.300 -0.085 0.000 1.131 149 R CA 1.800 57.867 56.100 -0.055 0.000 0.960 149 R CB -0.423 29.791 30.300 -0.143 0.000 0.856 149 R HN 0.833 nan 8.270 nan 0.000 0.436 150 T N -1.343 113.140 114.554 -0.118 0.000 3.098 150 T HA 0.141 4.502 4.350 0.018 0.000 0.246 150 T C -0.127 174.524 174.700 -0.082 0.000 0.983 150 T CA -0.099 61.902 62.100 -0.165 0.000 1.094 150 T CB -0.062 68.593 68.868 -0.356 0.000 1.035 150 T HN 0.063 nan 8.240 nan 0.000 0.456 151 Y N 3.678 124.000 120.300 0.036 0.000 2.597 151 Y HA 0.259 4.816 4.550 0.012 0.000 0.336 151 Y C 0.857 176.696 175.900 -0.102 0.000 1.216 151 Y CA -0.973 57.125 58.100 -0.004 0.000 1.463 151 Y CB 0.285 38.764 38.460 0.032 0.000 1.303 151 Y HN 0.323 nan 8.280 nan 0.000 0.576 152 D N 0.265 120.593 120.400 -0.121 0.000 2.529 152 D HA 0.230 4.881 4.640 0.018 0.000 0.273 152 D C 1.330 177.494 176.300 -0.227 0.000 1.197 152 D CA -0.523 53.138 54.000 -0.566 0.000 1.070 152 D CB 0.389 40.597 40.800 -0.987 0.000 1.134 152 D HN 0.581 nan 8.370 nan 0.000 0.590 153 G N -1.282 107.381 108.800 -0.228 0.000 2.498 153 G HA2 -0.204 3.767 3.960 0.018 0.000 0.219 153 G HA3 -0.204 3.767 3.960 0.018 0.000 0.219 153 G C 1.192 176.079 174.900 -0.022 0.000 1.119 153 G CA 1.099 46.156 45.100 -0.071 0.000 0.766 153 G HN 0.556 nan 8.290 nan 0.000 0.552 154 S N -0.775 114.901 115.700 -0.041 0.000 2.558 154 S HA 0.552 5.033 4.470 0.018 0.000 0.217 154 S C 1.946 176.535 174.600 -0.018 0.000 0.975 154 S CA 0.850 59.046 58.200 -0.007 0.000 0.912 154 S CB 0.446 63.649 63.200 0.004 0.000 0.776 154 S HN 0.454 nan 8.310 nan 0.000 0.526 155 A N 0.657 123.457 122.820 -0.033 0.000 1.999 155 A HA 0.679 5.009 4.320 0.018 0.000 0.200 155 A C 0.428 177.921 177.584 -0.151 0.000 1.363 155 A CA 0.296 52.288 52.037 -0.075 0.000 0.844 155 A CB 0.539 19.538 19.000 -0.002 0.000 0.954 155 A HN 0.414 nan 8.150 nan 0.000 0.481 156 V N 0.082 119.939 119.914 -0.094 0.000 2.686 156 V HA 0.687 4.818 4.120 0.018 0.000 0.306 156 V C -0.587 175.500 176.094 -0.012 0.000 1.065 156 V CA -0.427 61.828 62.300 -0.075 0.000 0.894 156 V CB 1.425 33.208 31.823 -0.067 0.000 1.004 156 V HN 0.579 nan 8.190 nan 0.000 0.424 157 A N 5.945 128.768 122.820 0.004 0.000 2.318 157 A HA 0.903 5.234 4.320 0.018 0.000 0.317 157 A C -0.506 177.098 177.584 0.033 0.000 1.159 157 A CA -0.568 51.481 52.037 0.020 0.000 0.799 157 A CB 0.814 19.840 19.000 0.043 0.000 1.194 157 A HN 1.011 nan 8.150 nan 0.000 0.479 158 I N 0.506 121.085 120.570 0.015 0.000 2.359 158 I HA 0.578 4.759 4.170 0.018 0.000 0.294 158 I C -0.983 175.140 176.117 0.011 0.000 0.987 158 I CA -0.789 60.533 61.300 0.036 0.000 1.225 158 I CB 1.688 39.715 38.000 0.045 0.000 1.366 158 I HN 0.429 nan 8.210 nan 0.000 0.466 159 N N 6.698 125.426 118.700 0.047 0.000 2.296 159 N HA 0.448 5.199 4.740 0.018 0.000 0.294 159 N C -2.810 172.729 175.510 0.049 0.000 1.033 159 N CA -1.289 51.783 53.050 0.037 0.000 0.839 159 N CB 2.203 40.728 38.487 0.064 0.000 1.395 159 N HN 0.491 nan 8.380 nan 0.000 0.479 160 P HA 0.044 nan 4.420 nan 0.000 0.268 160 P C 0.436 177.771 177.300 0.058 0.000 1.204 160 P CA 0.114 63.237 63.100 0.039 0.000 0.768 160 P CB 1.554 33.219 31.700 -0.057 0.000 0.842 161 E N 1.846 122.101 120.200 0.092 0.000 2.204 161 E HA -0.071 4.290 4.350 0.018 0.000 0.194 161 E C 0.287 176.913 176.600 0.043 0.000 0.989 161 E CA 0.589 57.032 56.400 0.071 0.000 0.824 161 E CB 0.288 30.033 29.700 0.076 0.000 0.756 161 E HN 0.469 nan 8.360 nan 0.000 0.477 162 S N -1.384 114.341 115.700 0.042 0.000 2.565 162 S HA 0.121 4.602 4.470 0.018 0.000 0.269 162 S C -0.501 174.080 174.600 -0.031 0.000 1.153 162 S CA -0.790 57.412 58.200 0.003 0.000 0.835 162 S CB 1.427 64.629 63.200 0.003 0.000 1.122 162 S HN 0.035 nan 8.310 nan 0.000 0.462 163 D N 1.395 121.738 120.400 -0.095 0.000 2.264 163 D HA 0.057 4.708 4.640 0.018 0.000 0.208 163 D C 0.214 176.403 176.300 -0.185 0.000 0.966 163 D CA 1.246 55.120 54.000 -0.209 0.000 0.864 163 D CB 0.217 40.873 40.800 -0.239 0.000 0.933 163 D HN 0.522 nan 8.370 nan 0.000 0.499 164 Q N 0.563 120.314 119.800 -0.081 0.000 2.365 164 Q HA 0.350 4.700 4.340 0.018 0.000 0.269 164 Q C -2.430 173.573 176.000 0.006 0.000 1.061 164 Q CA -1.998 53.773 55.803 -0.052 0.000 0.816 164 Q CB 2.705 31.399 28.738 -0.073 0.000 1.325 164 Q HN -0.029 nan 8.270 nan 0.000 0.446 165 P HA -0.080 nan 4.420 nan 0.000 0.270 165 P C -0.764 176.459 177.300 -0.128 0.000 1.223 165 P CA -0.074 62.952 63.100 -0.123 0.000 0.785 165 P CB 0.617 32.184 31.700 -0.221 0.000 0.923 166 D N 1.512 121.826 120.400 -0.143 0.000 2.336 166 D HA 0.128 4.779 4.640 0.018 0.000 0.249 166 D C 0.148 176.381 176.300 -0.110 0.000 1.213 166 D CA -0.118 53.821 54.000 -0.101 0.000 0.870 166 D CB -0.036 40.716 40.800 -0.080 0.000 1.076 166 D HN 0.023 nan 8.370 nan 0.000 0.483 167 L N 3.068 124.237 121.223 -0.090 0.000 2.857 167 L HA 0.091 4.442 4.340 0.018 0.000 0.249 167 L C 2.101 178.987 176.870 0.027 0.000 1.172 167 L CA 0.153 54.956 54.840 -0.063 0.000 0.980 167 L CB -0.240 41.729 42.059 -0.150 0.000 1.299 167 L HN 0.470 nan 8.230 nan 0.000 0.535 168 S N -1.349 114.352 115.700 0.002 0.000 2.469 168 S HA -0.041 4.440 4.470 0.018 0.000 0.238 168 S C 1.174 175.786 174.600 0.021 0.000 0.998 168 S CA 1.001 59.208 58.200 0.012 0.000 0.957 168 S CB -0.218 62.980 63.200 -0.004 0.000 0.764 168 S HN 0.457 nan 8.310 nan 0.000 0.514 169 N N 0.231 118.948 118.700 0.028 0.000 2.291 169 N HA 0.307 5.058 4.740 0.018 0.000 0.244 169 N C -1.073 174.457 175.510 0.034 0.000 1.216 169 N CA -0.317 52.739 53.050 0.011 0.000 0.879 169 N CB 0.313 38.790 38.487 -0.018 0.000 1.167 169 N HN 0.450 nan 8.380 nan 0.000 0.515 170 F N 1.927 121.824 119.950 -0.088 0.000 2.427 170 F HA 0.398 4.937 4.527 0.020 0.000 0.352 170 F C 0.254 176.009 175.800 -0.074 0.000 1.100 170 F CA -0.609 57.330 58.000 -0.101 0.000 1.191 170 F CB 0.578 39.507 39.000 -0.119 0.000 1.128 170 F HN -0.139 nan 8.300 nan 0.000 0.533 171 M N 7.313 126.410 119.600 -0.838 0.000 2.069 171 M HA 0.196 4.686 4.480 0.018 0.000 0.349 171 M C 0.045 175.753 176.300 -0.986 0.000 1.194 171 M CA -0.511 54.400 55.300 -0.648 0.000 1.081 171 M CB 0.746 33.112 32.600 -0.390 0.000 1.500 171 M HN 0.596 nan 8.290 nan 0.000 0.438 172 E N 2.237 122.089 120.200 -0.580 0.000 2.422 172 E HA 0.125 4.486 4.350 0.018 0.000 0.260 172 E C -0.505 176.004 176.600 -0.152 0.000 1.108 172 E CA -0.137 56.095 56.400 -0.279 0.000 0.943 172 E CB 0.970 30.679 29.700 0.015 0.000 0.961 172 E HN 0.506 nan 8.360 nan 0.000 0.443 173 S N 0.468 116.186 115.700 0.030 0.000 2.693 173 S HA 0.457 4.938 4.470 0.018 0.000 0.276 173 S C 0.864 175.519 174.600 0.093 0.000 1.192 173 S CA -0.080 58.185 58.200 0.108 0.000 0.994 173 S CB 1.153 64.552 63.200 0.332 0.000 1.012 173 S HN 0.615 nan 8.310 nan 0.000 0.550 174 G N 0.252 109.097 108.800 0.075 0.000 2.887 174 G HA2 0.148 4.119 3.960 0.018 0.000 0.211 174 G HA3 0.148 4.119 3.960 0.018 0.000 0.211 174 G C 0.699 175.585 174.900 -0.023 0.000 1.152 174 G CA -0.056 45.056 45.100 0.021 0.000 0.769 174 G HN 0.654 nan 8.290 nan 0.000 0.541 175 E N -0.794 119.383 120.200 -0.039 0.000 2.514 175 E HA 0.152 4.513 4.350 0.018 0.000 0.215 175 E C -0.526 175.763 176.600 -0.518 0.000 0.946 175 E CA -0.103 56.096 56.400 -0.336 0.000 1.038 175 E CB 0.576 29.956 29.700 -0.532 0.000 1.069 175 E HN 0.524 nan 8.360 nan 0.000 0.503 176 W N -0.022 121.310 121.300 0.053 0.000 2.950 176 W HA 0.625 5.297 4.660 0.021 0.000 0.340 176 W C -0.522 176.055 176.519 0.096 0.000 1.139 176 W CA -0.996 56.394 57.345 0.075 0.000 1.188 176 W CB 1.037 30.557 29.460 0.100 0.000 1.426 176 W HN -0.302 nan 8.180 nan 0.000 0.531 177 V N 3.128 123.235 119.914 0.322 0.000 2.789 177 V HA 0.595 4.726 4.120 0.018 0.000 0.311 177 V C -1.230 174.987 176.094 0.205 0.000 1.073 177 V CA -1.138 61.299 62.300 0.228 0.000 0.921 177 V CB 1.743 33.651 31.823 0.141 0.000 1.009 177 V HN 0.414 nan 8.190 nan 0.000 0.426 178 I N 6.484 127.135 120.570 0.135 0.000 2.301 178 I HA 0.404 4.585 4.170 0.018 0.000 0.292 178 I C 1.123 177.278 176.117 0.063 0.000 1.046 178 I CA 0.435 61.779 61.300 0.072 0.000 1.282 178 I CB 1.328 39.232 38.000 -0.161 0.000 1.409 178 I HN 0.665 nan 8.210 nan 0.000 0.484 179 K N 3.980 124.437 120.400 0.096 0.000 2.211 179 K HA 0.127 4.458 4.320 0.018 0.000 0.201 179 K C 0.468 177.109 176.600 0.068 0.000 1.052 179 K CA 0.551 56.884 56.287 0.076 0.000 0.973 179 K CB 0.462 33.011 32.500 0.082 0.000 0.766 179 K HN 0.620 nan 8.250 nan 0.000 0.466 180 E N -0.464 119.790 120.200 0.090 0.000 2.372 180 E HA 0.543 4.904 4.350 0.018 0.000 0.279 180 E C -2.095 174.557 176.600 0.086 0.000 0.946 180 E CA -0.853 55.598 56.400 0.087 0.000 0.769 180 E CB 2.091 31.869 29.700 0.131 0.000 1.230 180 E HN 0.072 nan 8.360 nan 0.000 0.442 181 A N 3.666 126.484 122.820 -0.003 0.000 2.513 181 A HA 0.772 5.103 4.320 0.018 0.000 0.296 181 A C -1.272 176.189 177.584 -0.205 0.000 1.052 181 A CA -0.598 51.378 52.037 -0.102 0.000 0.714 181 A CB 1.638 20.599 19.000 -0.064 0.000 1.279 181 A HN 0.512 nan 8.150 nan 0.000 0.397 182 R N 0.337 120.573 120.500 -0.440 0.000 2.692 182 R HA 0.626 4.977 4.340 0.018 0.000 0.269 182 R C -0.551 175.558 176.300 -0.318 0.000 1.030 182 R CA -0.497 55.392 56.100 -0.352 0.000 0.882 182 R CB 2.559 32.672 30.300 -0.312 0.000 1.250 182 R HN 1.122 nan 8.270 nan 0.000 0.465 183 G N 0.863 109.438 108.800 -0.374 0.000 2.461 183 G HA2 0.609 4.580 3.960 0.018 0.000 0.323 183 G HA3 0.609 4.580 3.960 0.018 0.000 0.323 183 G C -1.718 172.807 174.900 -0.626 0.000 1.229 183 G CA -0.379 44.369 45.100 -0.588 0.000 0.941 183 G HN 0.408 nan 8.290 nan 0.000 0.477 184 W N 1.361 122.481 121.300 -0.301 0.000 2.739 184 W HA 0.489 5.154 4.660 0.008 0.000 0.331 184 W C 0.293 176.480 176.519 -0.553 0.000 1.049 184 W CA -0.889 56.268 57.345 -0.313 0.000 1.234 184 W CB 2.326 31.662 29.460 -0.206 0.000 1.404 184 W HN 0.395 nan 8.180 nan 0.000 0.477 185 K N 3.629 123.884 120.400 -0.242 0.000 2.174 185 K HA 0.354 4.684 4.320 0.018 0.000 0.275 185 K C -0.587 175.659 176.600 -0.589 0.000 1.015 185 K CA -0.231 55.810 56.287 -0.411 0.000 0.933 185 K CB 0.600 32.886 32.500 -0.357 0.000 1.025 185 K HN 0.555 nan 8.250 nan 0.000 0.463 186 H N 2.443 121.362 119.070 -0.250 0.000 2.821 186 H HA 0.258 4.835 4.556 0.034 0.000 0.373 186 H C -0.935 174.214 175.328 -0.298 0.000 1.165 186 H CA -0.682 55.322 56.048 -0.075 0.000 1.154 186 H CB 1.203 30.991 29.762 0.045 0.000 1.765 186 H HN 0.584 nan 8.280 nan 0.000 0.549 187 W N 2.112 123.504 121.300 0.153 0.000 2.296 187 W HA 0.381 5.051 4.660 0.017 0.000 0.316 187 W C -0.856 175.618 176.519 -0.074 0.000 1.022 187 W CA -0.489 56.859 57.345 0.005 0.000 1.324 187 W CB 1.780 31.240 29.460 0.000 0.000 1.227 187 W HN 0.129 nan 8.180 nan 0.000 0.409 188 V N 4.345 124.255 119.914 -0.007 0.000 2.513 188 V HA 0.449 4.580 4.120 0.018 0.000 0.299 188 V C -0.454 175.510 176.094 -0.216 0.000 1.035 188 V CA -0.762 61.506 62.300 -0.054 0.000 0.889 188 V CB 1.632 33.460 31.823 0.009 0.000 0.988 188 V HN 0.177 nan 8.190 nan 0.000 0.440 189 F N 3.240 123.236 119.950 0.076 0.000 2.421 189 F HA 0.668 5.234 4.527 0.064 0.000 0.337 189 F C -0.252 175.501 175.800 -0.079 0.000 1.105 189 F CA -0.467 57.607 58.000 0.124 0.000 1.049 189 F CB 1.299 40.357 39.000 0.097 0.000 1.139 189 F HN 0.339 nan 8.300 nan 0.000 0.479 190 Y N 0.254 120.692 120.300 0.229 0.000 2.509 190 Y HA 0.243 4.821 4.550 0.047 0.000 0.341 190 Y C 1.312 177.280 175.900 0.113 0.000 1.038 190 Y CA -0.607 57.541 58.100 0.081 0.000 1.089 190 Y CB 1.850 40.250 38.460 -0.100 0.000 1.241 190 Y HN 0.553 nan 8.280 nan 0.000 0.468 191 S N 0.062 115.881 115.700 0.199 0.000 2.420 191 S HA -0.236 4.245 4.470 0.018 0.000 0.237 191 S C 1.933 176.613 174.600 0.134 0.000 1.023 191 S CA 1.655 59.934 58.200 0.132 0.000 0.991 191 S CB -0.592 62.658 63.200 0.084 0.000 0.792 191 S HN 0.910 nan 8.310 nan 0.000 0.488 192 C N -0.111 119.282 119.300 0.156 0.000 2.446 192 C HA 0.205 4.676 4.460 0.018 0.000 0.279 192 C C 0.975 176.059 174.990 0.158 0.000 1.366 192 C CA -1.192 57.903 59.018 0.127 0.000 1.763 192 C CB -1.707 26.096 27.740 0.104 0.000 1.929 192 C HN 0.514 nan 8.230 nan 0.000 0.509 193 C N 1.612 121.050 119.300 0.229 0.000 2.654 193 C HA 0.392 4.863 4.460 0.018 0.000 0.315 193 C C -0.860 174.301 174.990 0.285 0.000 1.054 193 C CA -0.701 58.466 59.018 0.250 0.000 1.419 193 C CB 0.611 28.545 27.740 0.324 0.000 1.889 193 C HN 0.446 nan 8.230 nan 0.000 0.447 194 P HA -0.084 nan 4.420 nan 0.000 0.223 194 P C 1.149 178.532 177.300 0.138 0.000 1.151 194 P CA 1.632 64.811 63.100 0.131 0.000 0.787 194 P CB 0.206 31.940 31.700 0.056 0.000 0.788 195 T N -4.922 109.749 114.554 0.195 0.000 3.018 195 T HA 0.096 4.457 4.350 0.018 0.000 0.246 195 T C 0.830 175.725 174.700 0.325 0.000 1.026 195 T CA 0.247 62.469 62.100 0.203 0.000 1.081 195 T CB -0.846 68.094 68.868 0.121 0.000 0.970 195 T HN -0.070 nan 8.240 nan 0.000 0.475 196 T N 5.276 120.004 114.554 0.290 0.000 2.744 196 T HA 0.532 4.892 4.350 0.018 0.000 0.291 196 T C -2.660 172.137 174.700 0.162 0.000 0.957 196 T CA -1.238 60.979 62.100 0.195 0.000 1.002 196 T CB 1.656 70.557 68.868 0.055 0.000 0.919 196 T HN 0.253 nan 8.240 nan 0.000 0.468 197 P HA 0.371 nan 4.420 nan 0.000 0.282 197 P C -1.338 175.882 177.300 -0.134 0.000 1.259 197 P CA -0.685 62.198 63.100 -0.360 0.000 0.826 197 P CB 0.919 32.300 31.700 -0.532 0.000 1.064 198 Y N 0.005 120.256 120.300 -0.083 0.000 2.387 198 Y HA 0.412 4.958 4.550 -0.008 0.000 0.336 198 Y C 0.637 176.513 175.900 -0.041 0.000 1.067 198 Y CA -0.493 57.609 58.100 0.004 0.000 1.114 198 Y CB 1.414 39.927 38.460 0.088 0.000 1.208 198 Y HN 0.091 nan 8.280 nan 0.000 0.458 199 L N 2.875 124.129 121.223 0.051 0.000 2.334 199 L HA 0.629 4.980 4.340 0.018 0.000 0.272 199 L C -1.026 175.868 176.870 0.040 0.000 1.020 199 L CA -0.898 53.881 54.840 -0.102 0.000 0.812 199 L CB 1.744 43.663 42.059 -0.234 0.000 1.264 199 L HN 0.707 nan 8.230 nan 0.000 0.439 200 D N 0.543 120.943 120.400 -0.000 0.000 2.609 200 D HA 0.601 5.252 4.640 0.018 0.000 0.239 200 D C -1.110 175.199 176.300 0.014 0.000 1.229 200 D CA -0.499 53.572 54.000 0.118 0.000 0.808 200 D CB 1.680 42.646 40.800 0.278 0.000 1.448 200 D HN 0.352 nan 8.370 nan 0.000 0.433 201 I N 0.890 121.465 120.570 0.007 0.000 2.418 201 I HA 0.357 4.538 4.170 0.018 0.000 0.287 201 I C -0.663 175.397 176.117 -0.095 0.000 1.008 201 I CA -0.636 60.588 61.300 -0.126 0.000 1.104 201 I CB 2.263 40.147 38.000 -0.194 0.000 1.264 201 I HN 0.380 nan 8.210 nan 0.000 0.438 202 T N 5.498 120.023 114.554 -0.049 0.000 2.772 202 T HA 0.478 4.839 4.350 0.018 0.000 0.288 202 T C -0.740 173.954 174.700 -0.009 0.000 0.994 202 T CA -0.334 61.799 62.100 0.055 0.000 0.951 202 T CB 0.338 69.341 68.868 0.226 0.000 0.933 202 T HN 0.156 nan 8.240 nan 0.000 0.447 203 Y N 2.846 123.224 120.300 0.129 0.000 2.352 203 Y HA 0.537 5.104 4.550 0.027 0.000 0.326 203 Y C 0.800 176.803 175.900 0.172 0.000 1.166 203 Y CA -0.695 57.465 58.100 0.100 0.000 1.182 203 Y CB 1.096 39.601 38.460 0.074 0.000 1.216 203 Y HN 0.797 nan 8.280 nan 0.000 0.474 204 H N 0.224 119.470 119.070 0.292 0.000 2.961 204 H HA 0.721 5.285 4.556 0.013 0.000 0.371 204 H C -1.779 173.688 175.328 0.232 0.000 1.190 204 H CA -1.743 54.407 56.048 0.170 0.000 1.138 204 H CB 1.448 31.265 29.762 0.091 0.000 1.816 204 H HN 0.440 nan 8.280 nan 0.000 0.551 205 F N 0.049 120.092 119.950 0.155 0.000 2.581 205 F HA 0.666 5.203 4.527 0.017 0.000 0.311 205 F C -1.979 173.888 175.800 0.113 0.000 1.113 205 F CA -1.404 56.633 58.000 0.061 0.000 0.935 205 F CB 1.109 40.071 39.000 -0.063 0.000 1.232 205 F HN 0.453 nan 8.300 nan 0.000 0.445 206 V N 5.464 125.513 119.914 0.225 0.000 2.383 206 V HA 0.468 4.598 4.120 0.018 0.000 0.275 206 V C 0.226 176.430 176.094 0.183 0.000 1.036 206 V CA -0.565 61.807 62.300 0.120 0.000 0.889 206 V CB 1.262 33.159 31.823 0.123 0.000 0.985 206 V HN 0.913 nan 8.190 nan 0.000 0.459 207 M N 3.981 123.678 119.600 0.162 0.000 2.508 207 M HA 0.743 5.234 4.480 0.018 0.000 0.327 207 M C -0.927 175.507 176.300 0.224 0.000 1.160 207 M CA -0.540 54.904 55.300 0.240 0.000 0.980 207 M CB 2.154 34.933 32.600 0.298 0.000 1.693 207 M HN 0.571 nan 8.290 nan 0.000 0.452 208 Q N 1.943 121.897 119.800 0.257 0.000 2.347 208 Q HA 0.483 4.834 4.340 0.018 0.000 0.271 208 Q C -1.326 174.808 176.000 0.224 0.000 1.064 208 Q CA -0.960 54.969 55.803 0.210 0.000 0.800 208 Q CB 2.694 31.499 28.738 0.112 0.000 1.304 208 Q HN 0.840 nan 8.270 nan 0.000 0.438 209 R N 3.030 123.608 120.500 0.130 0.000 2.489 209 R HA 0.244 4.594 4.340 0.018 0.000 0.287 209 R C -0.921 175.291 176.300 -0.147 0.000 1.053 209 R CA 0.191 56.196 56.100 -0.158 0.000 1.036 209 R CB 0.058 30.205 30.300 -0.255 0.000 0.966 209 R HN 0.596 nan 8.270 nan 0.000 0.432 210 L N 6.963 128.064 121.223 -0.202 0.000 2.417 210 L HA 0.339 4.689 4.340 0.018 0.000 0.268 210 L C -1.120 175.665 176.870 -0.141 0.000 1.158 210 L CA -1.801 52.963 54.840 -0.126 0.000 0.819 210 L CB 0.445 42.440 42.059 -0.108 0.000 1.112 210 L HN 0.708 nan 8.230 nan 0.000 0.458 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 211 P CB 0.000 31.663 31.700 -0.062 0.000 0.726