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 1my6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFVQEPLPFD PGALEPYGMS AKTLEFHYGK HHKGYVDNLN KLTQDTELAD DATA SEQUENCE KSLEDVIRTT YGDAAKVGIF NNAAQVWNHT FFWNSLKPGG GGVPTGDVAA DATA SEQUENCE RINSAFGSYD EFKAQFKNAA ATQFGSGWAW LVLEAGTLKV TKTANAENPL DATA SEQUENCE VHGQVPLLTI DVWEHAYYLD YQNRRPDFID NFLNQLVNWD FVAKNLAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.509 177.584 -0.124 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 F N 0.405 120.373 119.950 0.030 0.000 2.572 2 F HA 0.428 4.955 4.527 0.000 0.000 0.370 2 F C 0.564 176.376 175.800 0.021 0.000 1.103 2 F CA 0.687 58.710 58.000 0.037 0.000 1.286 2 F CB 0.863 39.894 39.000 0.052 0.000 1.105 2 F HN 0.270 nan 8.300 nan 0.000 0.583 3 V N 3.555 123.584 119.914 0.192 0.000 2.604 3 V HA 0.217 4.337 4.120 0.000 0.000 0.305 3 V C -0.170 175.976 176.094 0.086 0.000 1.043 3 V CA -1.191 61.168 62.300 0.098 0.000 0.888 3 V CB 1.635 33.490 31.823 0.052 0.000 0.995 3 V HN 0.676 nan 8.190 nan 0.000 0.429 4 Q N 3.077 122.876 119.800 -0.002 0.000 2.255 4 Q HA 0.082 4.422 4.340 0.000 0.000 0.280 4 Q C 0.065 176.072 176.000 0.012 0.000 1.068 4 Q CA 0.132 55.877 55.803 -0.096 0.000 0.911 4 Q CB 0.501 29.057 28.738 -0.304 0.000 1.157 4 Q HN 0.691 nan 8.270 nan 0.000 0.380 5 E N 5.426 125.681 120.200 0.092 0.000 2.415 5 E HA 0.056 4.406 4.350 0.000 0.000 0.263 5 E C -2.144 174.539 176.600 0.139 0.000 0.995 5 E CA -1.518 54.956 56.400 0.122 0.000 0.915 5 E CB 0.399 30.194 29.700 0.158 0.000 0.951 5 E HN 0.507 nan 8.360 nan 0.000 0.449 6 P HA -0.086 nan 4.420 nan 0.000 0.267 6 P C -0.396 176.768 177.300 -0.227 0.000 1.200 6 P CA -0.256 62.812 63.100 -0.053 0.000 0.772 6 P CB 0.382 32.026 31.700 -0.093 0.000 0.855 7 L N 6.245 127.099 121.223 -0.614 0.000 2.559 7 L HA 0.030 4.370 4.340 0.000 0.000 0.282 7 L C -1.224 175.205 176.870 -0.735 0.000 1.232 7 L CA -0.520 53.756 54.840 -0.940 0.000 0.885 7 L CB -0.373 40.861 42.059 -1.375 0.000 1.131 7 L HN 0.421 nan 8.230 nan 0.000 0.498 8 P HA 0.051 nan 4.420 nan 0.000 0.249 8 P C -1.034 176.038 177.300 -0.379 0.000 1.241 8 P CA 0.478 63.282 63.100 -0.493 0.000 0.781 8 P CB -0.275 31.240 31.700 -0.307 0.000 1.088 9 F N -2.643 117.191 119.950 -0.193 0.000 2.686 9 F HA 0.513 5.040 4.527 0.000 0.000 0.311 9 F C -0.497 175.192 175.800 -0.185 0.000 1.128 9 F CA -2.297 55.607 58.000 -0.160 0.000 0.946 9 F CB 0.027 38.943 39.000 -0.141 0.000 1.336 9 F HN -0.375 nan 8.300 nan 0.000 0.457 10 D N 2.581 123.037 120.400 0.093 0.000 2.472 10 D HA 0.186 4.826 4.640 0.000 0.000 0.237 10 D C -1.455 174.893 176.300 0.079 0.000 1.141 10 D CA -1.195 52.814 54.000 0.014 0.000 0.875 10 D CB 1.024 41.837 40.800 0.022 0.000 1.192 10 D HN 0.328 nan 8.370 nan 0.000 0.450 11 P HA -0.009 nan 4.420 nan 0.000 0.230 11 P C 0.882 178.213 177.300 0.053 0.000 1.158 11 P CA 0.687 63.773 63.100 -0.023 0.000 0.769 11 P CB 0.211 31.840 31.700 -0.119 0.000 0.807 12 G N -0.363 108.466 108.800 0.047 0.000 3.088 12 G HA2 0.190 4.150 3.960 0.000 0.000 0.217 12 G HA3 0.190 4.150 3.960 0.000 0.000 0.217 12 G C 1.459 176.393 174.900 0.057 0.000 1.159 12 G CA 0.504 45.633 45.100 0.048 0.000 0.760 12 G HN 0.298 nan 8.290 nan 0.000 0.550 13 A N 0.411 123.275 122.820 0.072 0.000 2.119 13 A HA 0.296 4.616 4.320 0.000 0.000 0.216 13 A C 2.012 179.638 177.584 0.069 0.000 1.152 13 A CA 0.395 52.468 52.037 0.061 0.000 0.708 13 A CB -0.139 18.893 19.000 0.053 0.000 0.805 13 A HN 0.344 nan 8.150 nan 0.000 0.460 14 L N -0.933 120.302 121.223 0.020 0.000 2.591 14 L HA 0.027 4.367 4.340 0.000 0.000 0.228 14 L C 2.118 179.069 176.870 0.134 0.000 1.133 14 L CA 0.689 55.575 54.840 0.076 0.000 0.880 14 L CB -0.236 41.803 42.059 -0.033 0.000 1.033 14 L HN 0.449 nan 8.230 nan 0.000 0.450 15 E N 1.763 122.005 120.200 0.070 0.000 2.085 15 E HA -0.185 4.165 4.350 0.000 0.000 0.194 15 E C -0.703 175.856 176.600 -0.068 0.000 0.994 15 E CA 1.525 57.939 56.400 0.024 0.000 0.801 15 E CB -0.606 29.102 29.700 0.012 0.000 0.743 15 E HN 0.275 nan 8.360 nan 0.000 0.453 16 P HA -0.073 nan 4.420 nan 0.000 0.230 16 P C -0.245 176.689 177.300 -0.610 0.000 1.158 16 P CA 1.013 63.828 63.100 -0.474 0.000 0.769 16 P CB 0.012 31.298 31.700 -0.690 0.000 0.807 17 Y N -1.761 118.537 120.300 -0.004 0.000 2.636 17 Y HA 0.471 5.021 4.550 0.000 0.000 0.260 17 Y C 1.614 177.552 175.900 0.063 0.000 1.177 17 Y CA -0.026 58.074 58.100 -0.000 0.000 1.209 17 Y CB 0.029 38.452 38.460 -0.062 0.000 1.166 17 Y HN -0.036 nan 8.280 nan 0.000 0.531 18 G N 0.819 109.716 108.800 0.162 0.000 2.141 18 G HA2 -0.302 3.658 3.960 0.000 0.000 0.231 18 G HA3 -0.302 3.658 3.960 0.000 0.000 0.231 18 G C -0.061 175.045 174.900 0.344 0.000 0.984 18 G CA 0.050 45.302 45.100 0.253 0.000 0.660 18 G HN 0.339 nan 8.290 nan 0.000 0.525 19 M N 2.383 122.147 119.600 0.272 0.000 2.106 19 M HA 0.534 5.014 4.480 0.000 0.000 0.288 19 M C 0.572 177.004 176.300 0.220 0.000 0.941 19 M CA -0.310 55.185 55.300 0.324 0.000 0.934 19 M CB 1.449 34.278 32.600 0.381 0.000 1.551 19 M HN 0.537 nan 8.290 nan 0.000 0.437 20 S N 3.345 119.162 115.700 0.195 0.000 2.593 20 S HA 0.478 4.948 4.470 0.000 0.000 0.269 20 S C 1.144 175.839 174.600 0.158 0.000 1.334 20 S CA -0.061 58.221 58.200 0.137 0.000 1.015 20 S CB 1.435 64.698 63.200 0.105 0.000 0.912 20 S HN 0.823 nan 8.310 nan 0.000 0.541 21 A N 1.971 124.859 122.820 0.114 0.000 1.908 21 A HA -0.151 4.169 4.320 0.000 0.000 0.218 21 A C 2.170 179.836 177.584 0.135 0.000 1.181 21 A CA 1.924 54.023 52.037 0.103 0.000 0.627 21 A CB -0.998 18.040 19.000 0.064 0.000 0.818 21 A HN 0.967 nan 8.150 nan 0.000 0.445 22 K N -1.090 119.407 120.400 0.161 0.000 2.063 22 K HA -0.166 4.155 4.320 0.000 0.000 0.208 22 K C 2.071 178.890 176.600 0.366 0.000 1.048 22 K CA 1.927 58.364 56.287 0.250 0.000 0.928 22 K CB -0.384 32.262 32.500 0.243 0.000 0.713 22 K HN 0.449 nan 8.250 nan 0.000 0.442 23 T N 2.005 116.747 114.554 0.314 0.000 2.708 23 T HA -0.114 4.236 4.350 0.000 0.000 0.266 23 T C 1.668 176.633 174.700 0.441 0.000 1.037 23 T CA 1.013 63.345 62.100 0.386 0.000 1.146 23 T CB -0.042 69.047 68.868 0.367 0.000 0.865 23 T HN 0.102 nan 8.240 nan 0.000 0.435 24 L N 1.181 122.598 121.223 0.324 0.000 2.046 24 L HA -0.073 4.267 4.340 0.000 0.000 0.208 24 L C 2.573 179.558 176.870 0.191 0.000 1.077 24 L CA 1.756 56.731 54.840 0.225 0.000 0.747 24 L CB -1.291 40.810 42.059 0.069 0.000 0.896 24 L HN 0.468 nan 8.230 nan 0.000 0.432 25 E N -0.207 120.070 120.200 0.128 0.000 2.049 25 E HA -0.264 4.086 4.350 0.000 0.000 0.198 25 E C 2.282 178.842 176.600 -0.067 0.000 1.007 25 E CA 1.699 58.081 56.400 -0.030 0.000 0.809 25 E CB -0.159 29.442 29.700 -0.165 0.000 0.749 25 E HN 0.382 nan 8.360 nan 0.000 0.450 26 F N -0.574 119.489 119.950 0.189 0.000 2.187 26 F HA -0.034 4.493 4.527 0.000 0.000 0.295 26 F C 2.537 178.557 175.800 0.365 0.000 1.091 26 F CA 1.547 59.673 58.000 0.210 0.000 1.308 26 F CB -0.428 38.689 39.000 0.195 0.000 1.030 26 F HN 0.186 nan 8.300 nan 0.000 0.487 27 H N -2.131 117.228 119.070 0.482 0.000 2.333 27 H HA -0.202 4.354 4.556 0.000 0.000 0.302 27 H C 2.146 177.785 175.328 0.518 0.000 1.075 27 H CA 1.505 57.847 56.048 0.491 0.000 1.348 27 H CB -0.046 30.125 29.762 0.682 0.000 1.393 27 H HN 0.288 nan 8.280 nan 0.000 0.509 28 Y N 0.265 120.779 120.300 0.356 0.000 2.231 28 Y HA 0.044 4.594 4.550 0.000 0.000 0.294 28 Y C 2.548 178.489 175.900 0.069 0.000 1.120 28 Y CA 1.434 59.607 58.100 0.123 0.000 1.141 28 Y CB -0.483 37.735 38.460 -0.402 0.000 1.022 28 Y HN 0.184 nan 8.280 nan 0.000 0.523 29 G N 0.164 109.008 108.800 0.074 0.000 2.403 29 G HA2 -0.123 3.838 3.960 0.000 0.000 0.216 29 G HA3 -0.123 3.838 3.960 0.000 0.000 0.216 29 G C 1.551 176.379 174.900 -0.121 0.000 1.154 29 G CA 0.832 45.898 45.100 -0.057 0.000 0.784 29 G HN 0.244 nan 8.290 nan 0.000 0.538 30 K N -0.707 119.658 120.400 -0.059 0.000 2.309 30 K HA 0.185 4.505 4.320 0.000 0.000 0.210 30 K C 2.062 178.556 176.600 -0.176 0.000 1.114 30 K CA 0.170 56.383 56.287 -0.124 0.000 0.912 30 K CB -0.548 31.886 32.500 -0.110 0.000 1.198 30 K HN 0.246 nan 8.250 nan 0.000 0.471 31 H N 0.654 119.660 119.070 -0.106 0.000 2.276 31 H HA -0.095 4.461 4.556 0.000 0.000 0.301 31 H C 2.217 177.388 175.328 -0.262 0.000 1.073 31 H CA 1.749 57.627 56.048 -0.285 0.000 1.311 31 H CB -0.192 29.365 29.762 -0.341 0.000 1.379 31 H HN 0.409 nan 8.280 nan 0.000 0.494 32 H N 0.727 119.761 119.070 -0.060 0.000 2.321 32 H HA -0.140 4.416 4.556 0.000 0.000 0.300 32 H C 2.429 177.703 175.328 -0.090 0.000 1.087 32 H CA 1.375 57.390 56.048 -0.056 0.000 1.319 32 H CB 0.309 30.075 29.762 0.006 0.000 1.379 32 H HN 0.021 nan 8.280 nan 0.000 0.501 33 K N 0.678 120.971 120.400 -0.178 0.000 2.097 33 K HA -0.062 4.259 4.320 0.000 0.000 0.206 33 K C 2.300 178.819 176.600 -0.134 0.000 1.049 33 K CA 1.367 57.517 56.287 -0.229 0.000 0.933 33 K CB -0.823 31.524 32.500 -0.257 0.000 0.717 33 K HN 0.394 nan 8.250 nan 0.000 0.442 34 G N -0.660 108.031 108.800 -0.180 0.000 2.440 34 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 34 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 34 G C 1.432 176.244 174.900 -0.146 0.000 1.154 34 G CA 1.067 46.035 45.100 -0.220 0.000 0.767 34 G HN 0.432 nan 8.290 nan 0.000 0.552 35 Y N 0.127 120.417 120.300 -0.016 0.000 2.242 35 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 35 Y C 3.048 178.946 175.900 -0.004 0.000 1.137 35 Y CA 0.469 58.573 58.100 0.008 0.000 1.181 35 Y CB -0.115 38.371 38.460 0.043 0.000 0.989 35 Y HN 0.050 nan 8.280 nan 0.000 0.527 36 V N 0.164 120.168 119.914 0.150 0.000 2.295 36 V HA -0.304 3.816 4.120 0.000 0.000 0.246 36 V C 1.686 177.812 176.094 0.052 0.000 1.049 36 V CA 2.087 64.426 62.300 0.065 0.000 1.024 36 V CB -0.533 31.295 31.823 0.008 0.000 0.648 36 V HN 0.397 nan 8.190 nan 0.000 0.447 37 D N 0.206 120.619 120.400 0.022 0.000 2.097 37 D HA -0.151 4.489 4.640 0.000 0.000 0.195 37 D C 2.039 178.360 176.300 0.036 0.000 0.989 37 D CA 1.662 55.672 54.000 0.017 0.000 0.827 37 D CB -0.547 40.240 40.800 -0.020 0.000 0.966 37 D HN 0.567 nan 8.370 nan 0.000 0.456 38 N N 0.007 118.731 118.700 0.039 0.000 2.120 38 N HA -0.126 4.614 4.740 0.000 0.000 0.188 38 N C 1.764 177.312 175.510 0.064 0.000 1.024 38 N CA 0.276 53.360 53.050 0.058 0.000 0.852 38 N CB -0.050 38.481 38.487 0.073 0.000 1.003 38 N HN 0.018 nan 8.380 nan 0.000 0.424 39 L N 1.474 122.727 121.223 0.050 0.000 2.017 39 L HA -0.146 4.194 4.340 0.000 0.000 0.208 39 L C 1.382 178.295 176.870 0.071 0.000 1.073 39 L CA 1.783 56.618 54.840 -0.007 0.000 0.745 39 L CB -0.670 41.288 42.059 -0.168 0.000 0.894 39 L HN 0.157 nan 8.230 nan 0.000 0.432 40 N N -0.886 117.888 118.700 0.124 0.000 2.120 40 N HA -0.245 4.495 4.740 0.000 0.000 0.188 40 N C 1.776 177.358 175.510 0.121 0.000 1.024 40 N CA 1.105 54.267 53.050 0.187 0.000 0.852 40 N CB -0.103 38.481 38.487 0.161 0.000 1.003 40 N HN 0.223 nan 8.380 nan 0.000 0.424 41 K N 1.376 121.826 120.400 0.083 0.000 2.063 41 K HA -0.064 4.256 4.320 0.000 0.000 0.208 41 K C 1.460 178.102 176.600 0.069 0.000 1.048 41 K CA 1.213 57.538 56.287 0.064 0.000 0.928 41 K CB -0.121 32.409 32.500 0.049 0.000 0.713 41 K HN 0.160 nan 8.250 nan 0.000 0.442 42 L N -0.224 121.045 121.223 0.077 0.000 2.509 42 L HA 0.064 4.404 4.340 0.000 0.000 0.222 42 L C 1.567 178.491 176.870 0.090 0.000 1.123 42 L CA 1.082 55.967 54.840 0.075 0.000 0.856 42 L CB -0.064 42.038 42.059 0.071 0.000 0.985 42 L HN 0.414 nan 8.230 nan 0.000 0.456 43 T N -6.785 107.841 114.554 0.121 0.000 2.954 43 T HA 0.034 4.384 4.350 0.000 0.000 0.252 43 T C 1.641 176.421 174.700 0.133 0.000 0.983 43 T CA -0.337 61.853 62.100 0.151 0.000 0.941 43 T CB 0.178 69.198 68.868 0.252 0.000 1.141 43 T HN -0.058 nan 8.240 nan 0.000 0.500 44 Q N 2.092 121.963 119.800 0.119 0.000 2.364 44 Q HA -0.052 4.288 4.340 0.000 0.000 0.207 44 Q C 1.497 177.528 176.000 0.053 0.000 0.970 44 Q CA 1.267 57.117 55.803 0.078 0.000 0.888 44 Q CB -0.399 28.380 28.738 0.068 0.000 0.951 44 Q HN 0.794 nan 8.270 nan 0.000 0.469 45 D N 0.233 120.667 120.400 0.055 0.000 2.309 45 D HA -0.089 4.551 4.640 0.000 0.000 0.212 45 D C 1.095 177.418 176.300 0.040 0.000 0.968 45 D CA 1.007 55.032 54.000 0.042 0.000 0.882 45 D CB -0.185 40.640 40.800 0.041 0.000 0.918 45 D HN 0.281 nan 8.370 nan 0.000 0.503 46 T N -4.169 110.414 114.554 0.048 0.000 2.804 46 T HA 0.238 4.588 4.350 0.000 0.000 0.290 46 T C 0.830 175.557 174.700 0.045 0.000 1.099 46 T CA -0.786 61.343 62.100 0.048 0.000 1.011 46 T CB 2.352 71.256 68.868 0.060 0.000 1.291 46 T HN -0.238 nan 8.240 nan 0.000 0.523 47 E N -0.251 119.975 120.200 0.043 0.000 2.171 47 E HA -0.099 4.251 4.350 0.000 0.000 0.197 47 E C 1.540 178.173 176.600 0.055 0.000 0.997 47 E CA 1.215 57.639 56.400 0.041 0.000 0.810 47 E CB -0.203 29.520 29.700 0.039 0.000 0.738 47 E HN 0.586 nan 8.360 nan 0.000 0.467 48 L N -0.482 120.789 121.223 0.081 0.000 2.592 48 L HA 0.102 4.442 4.340 0.000 0.000 0.227 48 L C 2.220 179.182 176.870 0.154 0.000 1.127 48 L CA 0.162 55.075 54.840 0.122 0.000 0.884 48 L CB -0.061 42.084 42.059 0.143 0.000 1.065 48 L HN 0.026 nan 8.230 nan 0.000 0.457 49 A N 0.865 123.737 122.820 0.087 0.000 1.972 49 A HA -0.214 4.106 4.320 0.000 0.000 0.219 49 A C 1.837 179.342 177.584 -0.133 0.000 1.169 49 A CA 1.912 53.960 52.037 0.018 0.000 0.635 49 A CB -0.295 18.704 19.000 -0.001 0.000 0.810 49 A HN 0.568 nan 8.150 nan 0.000 0.446 50 D N -1.328 119.032 120.400 -0.066 0.000 2.363 50 D HA 0.053 4.694 4.640 0.000 0.000 0.214 50 D C -0.052 176.220 176.300 -0.047 0.000 1.093 50 D CA -0.005 53.937 54.000 -0.096 0.000 0.837 50 D CB 0.023 40.792 40.800 -0.050 0.000 0.948 50 D HN 0.003 nan 8.370 nan 0.000 0.507 51 K N 1.083 121.502 120.400 0.030 0.000 2.118 51 K HA 0.240 4.560 4.320 0.000 0.000 0.267 51 K C 0.554 177.265 176.600 0.184 0.000 0.991 51 K CA -0.429 55.922 56.287 0.107 0.000 0.916 51 K CB 1.667 34.251 32.500 0.140 0.000 1.041 51 K HN 0.196 nan 8.250 nan 0.000 0.455 52 S N 1.754 117.549 115.700 0.158 0.000 2.566 52 S HA -0.009 4.462 4.470 0.000 0.000 0.280 52 S C 1.429 176.183 174.600 0.257 0.000 1.343 52 S CA -0.568 57.762 58.200 0.216 0.000 1.036 52 S CB 0.414 63.703 63.200 0.149 0.000 0.866 52 S HN 0.408 nan 8.310 nan 0.000 0.526 53 L N 1.861 123.268 121.223 0.307 0.000 2.043 53 L HA -0.088 4.252 4.340 0.000 0.000 0.212 53 L C 2.574 179.456 176.870 0.021 0.000 1.075 53 L CA 1.919 56.861 54.840 0.169 0.000 0.752 53 L CB -1.835 40.391 42.059 0.278 0.000 0.891 53 L HN 0.837 nan 8.230 nan 0.000 0.432 54 E N -0.639 119.566 120.200 0.008 0.000 2.085 54 E HA -0.205 4.145 4.350 0.000 0.000 0.194 54 E C 1.902 178.437 176.600 -0.109 0.000 0.994 54 E CA 1.378 57.672 56.400 -0.175 0.000 0.801 54 E CB -0.148 29.476 29.700 -0.128 0.000 0.743 54 E HN 0.440 nan 8.360 nan 0.000 0.453 55 D N -0.515 119.878 120.400 -0.012 0.000 2.149 55 D HA -0.087 4.553 4.640 0.000 0.000 0.201 55 D C 1.963 178.278 176.300 0.025 0.000 0.972 55 D CA 0.627 54.631 54.000 0.008 0.000 0.835 55 D CB -0.163 40.661 40.800 0.040 0.000 0.966 55 D HN 0.020 nan 8.370 nan 0.000 0.476 56 V N 1.176 121.119 119.914 0.048 0.000 2.287 56 V HA -0.235 3.885 4.120 0.000 0.000 0.248 56 V C 2.511 178.626 176.094 0.035 0.000 1.053 56 V CA 1.195 63.528 62.300 0.054 0.000 1.027 56 V CB -0.379 31.474 31.823 0.051 0.000 0.646 56 V HN 0.173 nan 8.190 nan 0.000 0.447 57 I N -0.550 119.991 120.570 -0.049 0.000 2.127 57 I HA -0.267 3.903 4.170 0.000 0.000 0.241 57 I C 2.772 178.954 176.117 0.108 0.000 1.075 57 I CA 1.774 63.036 61.300 -0.062 0.000 1.334 57 I CB -0.407 37.411 38.000 -0.304 0.000 1.040 57 I HN 0.172 nan 8.210 nan 0.000 0.405 58 R N -0.272 120.221 120.500 -0.013 0.000 2.115 58 R HA -0.107 4.233 4.340 0.000 0.000 0.230 58 R C 2.284 178.628 176.300 0.073 0.000 1.111 58 R CA 1.722 57.824 56.100 0.003 0.000 0.976 58 R CB -0.412 29.847 30.300 -0.068 0.000 0.870 58 R HN 0.340 nan 8.270 nan 0.000 0.445 59 T N -0.321 114.276 114.554 0.071 0.000 2.857 59 T HA -0.089 4.261 4.350 0.000 0.000 0.266 59 T C 1.812 176.567 174.700 0.093 0.000 1.048 59 T CA 1.778 63.919 62.100 0.069 0.000 1.139 59 T CB -0.039 68.864 68.868 0.058 0.000 0.874 59 T HN 0.478 nan 8.240 nan 0.000 0.455 60 T N -1.339 113.308 114.554 0.155 0.000 3.081 60 T HA 0.139 4.489 4.350 0.000 0.000 0.250 60 T C 0.611 175.394 174.700 0.138 0.000 1.100 60 T CA -0.442 61.757 62.100 0.165 0.000 1.038 60 T CB -0.587 68.413 68.868 0.220 0.000 0.962 60 T HN 0.271 nan 8.240 nan 0.000 0.516 61 Y N 2.974 123.274 120.300 0.000 0.000 2.802 61 Y HA 0.330 4.880 4.550 0.000 0.000 0.333 61 Y C 1.492 177.218 175.900 -0.289 0.000 1.244 61 Y CA 0.647 58.521 58.100 -0.376 0.000 1.558 61 Y CB -0.473 37.832 38.460 -0.257 0.000 1.233 61 Y HN 0.465 nan 8.280 nan 0.000 0.547 62 G N 3.974 112.286 108.800 -0.814 0.000 2.179 62 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 62 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 62 G C -0.082 174.636 174.900 -0.305 0.000 0.977 62 G CA 0.180 44.905 45.100 -0.625 0.000 0.641 62 G HN 0.773 nan 8.290 nan 0.000 0.533 63 D N 0.865 121.143 120.400 -0.203 0.000 2.339 63 D HA 0.617 5.257 4.640 0.000 0.000 0.241 63 D C 1.518 177.769 176.300 -0.081 0.000 1.183 63 D CA 0.408 54.349 54.000 -0.100 0.000 0.859 63 D CB 0.875 41.652 40.800 -0.038 0.000 1.067 63 D HN 0.381 nan 8.370 nan 0.000 0.484 64 A N 3.626 126.402 122.820 -0.073 0.000 2.125 64 A HA -0.016 4.304 4.320 0.000 0.000 0.219 64 A C 1.827 179.401 177.584 -0.018 0.000 1.156 64 A CA 1.584 53.590 52.037 -0.052 0.000 0.671 64 A CB -0.071 18.901 19.000 -0.047 0.000 0.794 64 A HN 0.596 nan 8.150 nan 0.000 0.459 65 A N -1.207 121.608 122.820 -0.008 0.000 2.195 65 A HA 0.180 4.500 4.320 0.000 0.000 0.210 65 A C 1.389 178.991 177.584 0.030 0.000 1.165 65 A CA 0.395 52.440 52.037 0.012 0.000 0.806 65 A CB 0.127 19.134 19.000 0.012 0.000 0.847 65 A HN 0.293 nan 8.150 nan 0.000 0.482 66 K N 0.518 120.939 120.400 0.036 0.000 2.646 66 K HA 0.170 4.490 4.320 0.000 0.000 0.206 66 K C 1.226 177.894 176.600 0.112 0.000 1.069 66 K CA 0.632 56.961 56.287 0.071 0.000 1.067 66 K CB 0.689 33.235 32.500 0.075 0.000 0.807 66 K HN 0.342 nan 8.250 nan 0.000 0.482 67 V N -1.676 118.295 119.914 0.094 0.000 2.343 67 V HA -0.131 3.989 4.120 0.000 0.000 0.247 67 V C 2.010 178.225 176.094 0.202 0.000 1.051 67 V CA 2.212 64.597 62.300 0.142 0.000 1.036 67 V CB -1.176 30.703 31.823 0.093 0.000 0.654 67 V HN 0.269 nan 8.190 nan 0.000 0.451 68 G N 0.511 109.398 108.800 0.146 0.000 2.446 68 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 68 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 68 G C 1.570 176.549 174.900 0.131 0.000 1.168 68 G CA 1.421 46.604 45.100 0.139 0.000 0.771 68 G HN 0.571 nan 8.290 nan 0.000 0.551 69 I N -0.383 120.258 120.570 0.119 0.000 2.179 69 I HA -0.103 4.067 4.170 0.000 0.000 0.242 69 I C 2.406 178.569 176.117 0.077 0.000 1.088 69 I CA 1.018 62.370 61.300 0.086 0.000 1.357 69 I CB -0.302 37.752 38.000 0.090 0.000 1.051 69 I HN 0.187 nan 8.210 nan 0.000 0.409 70 F N 2.220 122.190 119.950 0.034 0.000 2.065 70 F HA -0.305 4.222 4.527 0.000 0.000 0.298 70 F C 2.375 178.196 175.800 0.034 0.000 1.112 70 F CA 1.936 59.956 58.000 0.033 0.000 1.212 70 F CB -0.427 38.609 39.000 0.060 0.000 0.975 70 F HN 0.067 nan 8.300 nan 0.000 0.476 71 N N 0.666 119.430 118.700 0.106 0.000 2.142 71 N HA -0.170 4.570 4.740 0.000 0.000 0.186 71 N C 1.456 176.912 175.510 -0.090 0.000 1.023 71 N CA 1.723 54.809 53.050 0.060 0.000 0.852 71 N CB -0.756 37.877 38.487 0.243 0.000 0.998 71 N HN 0.453 nan 8.380 nan 0.000 0.424 72 N N 0.530 119.218 118.700 -0.019 0.000 2.171 72 N HA 0.001 4.741 4.740 0.000 0.000 0.184 72 N C 1.734 177.157 175.510 -0.145 0.000 1.021 72 N CA 1.237 54.282 53.050 -0.009 0.000 0.854 72 N CB -0.110 38.431 38.487 0.090 0.000 0.994 72 N HN 0.193 nan 8.380 nan 0.000 0.426 73 A N 0.952 123.646 122.820 -0.210 0.000 1.902 73 A HA 0.020 4.340 4.320 0.000 0.000 0.217 73 A C 2.286 179.714 177.584 -0.261 0.000 1.181 73 A CA 1.690 53.571 52.037 -0.259 0.000 0.623 73 A CB -1.050 17.790 19.000 -0.267 0.000 0.818 73 A HN 0.323 nan 8.150 nan 0.000 0.443 74 A N -1.023 121.524 122.820 -0.454 0.000 1.883 74 A HA -0.219 4.101 4.320 0.000 0.000 0.217 74 A C 2.130 179.564 177.584 -0.250 0.000 1.186 74 A CA 1.756 53.515 52.037 -0.463 0.000 0.624 74 A CB -0.523 17.985 19.000 -0.820 0.000 0.822 74 A HN 0.510 nan 8.150 nan 0.000 0.444 75 Q N -0.359 119.257 119.800 -0.307 0.000 2.119 75 Q HA -0.089 4.252 4.340 0.000 0.000 0.201 75 Q C 2.338 178.282 176.000 -0.094 0.000 0.972 75 Q CA 1.474 57.070 55.803 -0.345 0.000 0.847 75 Q CB -0.695 27.362 28.738 -1.136 0.000 0.903 75 Q HN 0.511 nan 8.270 nan 0.000 0.433 76 V N -0.324 119.567 119.914 -0.038 0.000 2.343 76 V HA -0.241 3.879 4.120 0.000 0.000 0.247 76 V C 1.856 178.044 176.094 0.155 0.000 1.051 76 V CA 1.904 64.305 62.300 0.169 0.000 1.036 76 V CB -0.663 31.237 31.823 0.129 0.000 0.654 76 V HN 0.451 nan 8.190 nan 0.000 0.451 77 W N 1.332 122.588 121.300 -0.074 0.000 2.409 77 W HA -0.113 4.547 4.660 0.000 0.000 0.299 77 W C 2.370 178.837 176.519 -0.086 0.000 1.203 77 W CA 1.547 58.862 57.345 -0.049 0.000 1.298 77 W CB -0.203 29.179 29.460 -0.130 0.000 1.127 77 W HN 0.228 nan 8.180 nan 0.000 0.528 78 N N -0.436 118.244 118.700 -0.032 0.000 2.120 78 N HA -0.197 4.543 4.740 0.000 0.000 0.188 78 N C 1.275 176.427 175.510 -0.597 0.000 1.024 78 N CA 2.028 54.789 53.050 -0.482 0.000 0.852 78 N CB -1.034 36.698 38.487 -1.257 0.000 1.003 78 N HN 0.350 nan 8.380 nan 0.000 0.424 79 H N 0.078 118.915 119.070 -0.389 0.000 2.357 79 H HA 0.044 4.600 4.556 0.000 0.000 0.301 79 H C 1.968 176.915 175.328 -0.635 0.000 1.082 79 H CA 1.734 57.449 56.048 -0.555 0.000 1.342 79 H CB -0.417 28.849 29.762 -0.826 0.000 1.389 79 H HN 0.138 nan 8.280 nan 0.000 0.511 80 T N 0.522 114.969 114.554 -0.177 0.000 2.720 80 T HA -0.211 4.139 4.350 0.000 0.000 0.268 80 T C 1.720 176.337 174.700 -0.139 0.000 1.037 80 T CA 1.425 63.559 62.100 0.056 0.000 1.144 80 T CB -0.528 68.401 68.868 0.102 0.000 0.864 80 T HN 0.215 nan 8.240 nan 0.000 0.444 81 F N 0.785 120.458 119.950 -0.461 0.000 2.171 81 F HA -0.028 4.499 4.527 0.000 0.000 0.300 81 F C 1.849 177.587 175.800 -0.103 0.000 1.090 81 F CA 0.772 58.573 58.000 -0.331 0.000 1.293 81 F CB -0.358 38.277 39.000 -0.608 0.000 1.013 81 F HN 0.111 nan 8.300 nan 0.000 0.486 82 F N -0.427 119.364 119.950 -0.265 0.000 2.113 82 F HA -0.152 4.375 4.527 0.000 0.000 0.297 82 F C 1.783 177.446 175.800 -0.228 0.000 1.103 82 F CA 1.484 59.323 58.000 -0.268 0.000 1.248 82 F CB -1.211 37.532 39.000 -0.428 0.000 0.999 82 F HN 0.019 nan 8.300 nan 0.000 0.475 83 W N 0.527 121.760 121.300 -0.113 0.000 2.363 83 W HA -0.179 4.481 4.660 0.000 0.000 0.296 83 W C 2.209 178.558 176.519 -0.284 0.000 1.212 83 W CA 1.105 58.322 57.345 -0.214 0.000 1.260 83 W CB -1.062 28.295 29.460 -0.171 0.000 1.131 83 W HN 0.016 nan 8.180 nan 0.000 0.530 84 N N -0.199 118.295 118.700 -0.343 0.000 2.381 84 N HA -0.113 4.627 4.740 0.000 0.000 0.182 84 N C 1.488 176.445 175.510 -0.922 0.000 1.025 84 N CA 1.209 53.735 53.050 -0.874 0.000 0.888 84 N CB -0.230 37.241 38.487 -1.694 0.000 0.965 84 N HN -0.067 nan 8.380 nan 0.000 0.438 85 S N 0.189 115.574 115.700 -0.525 0.000 2.555 85 S HA 0.107 4.577 4.470 0.000 0.000 0.230 85 S C 0.439 174.930 174.600 -0.182 0.000 0.978 85 S CA 0.480 58.590 58.200 -0.151 0.000 0.934 85 S CB 0.053 63.352 63.200 0.165 0.000 0.766 85 S HN 0.194 nan 8.310 nan 0.000 0.533 86 L N 1.683 122.786 121.223 -0.200 0.000 2.330 86 L HA 0.606 4.946 4.340 0.000 0.000 0.271 86 L C -0.259 176.465 176.870 -0.244 0.000 1.013 86 L CA -0.819 53.878 54.840 -0.238 0.000 0.816 86 L CB 1.714 43.670 42.059 -0.172 0.000 1.287 86 L HN 0.054 nan 8.230 nan 0.000 0.435 87 K N 0.665 120.825 120.400 -0.401 0.000 2.556 87 K HA 0.605 4.926 4.320 0.000 0.000 0.274 87 K C -3.064 173.174 176.600 -0.602 0.000 0.966 87 K CA -1.954 54.057 56.287 -0.460 0.000 0.865 87 K CB 1.917 34.248 32.500 -0.282 0.000 1.444 87 K HN 0.066 nan 8.250 nan 0.000 0.433 88 P HA 0.062 nan 4.420 nan 0.000 0.267 88 P C 0.347 177.084 177.300 -0.938 0.000 1.205 88 P CA 1.036 63.650 63.100 -0.810 0.000 0.765 88 P CB 0.501 31.942 31.700 -0.431 0.000 0.828 89 G N 2.229 110.065 108.800 -1.607 0.000 2.246 89 G HA2 -0.144 3.816 3.960 0.000 0.000 0.273 89 G HA3 -0.144 3.816 3.960 0.000 0.000 0.273 89 G C 0.635 175.274 174.900 -0.435 0.000 1.055 89 G CA -0.080 44.520 45.100 -0.833 0.000 0.851 89 G HN 0.841 nan 8.290 nan 0.000 0.500 90 G N -0.868 107.669 108.800 -0.438 0.000 2.514 90 G HA2 0.795 4.755 3.960 0.000 0.000 0.245 90 G HA3 0.795 4.755 3.960 0.000 0.000 0.245 90 G C 1.287 176.067 174.900 -0.199 0.000 1.488 90 G CA 1.212 46.122 45.100 -0.317 0.000 1.063 90 G HN 2.078 nan 8.290 nan 0.000 0.557 91 G N -2.076 106.604 108.800 -0.201 0.000 2.542 91 G HA2 0.432 4.393 3.960 0.000 0.000 0.235 91 G HA3 0.432 4.393 3.960 0.000 0.000 0.235 91 G C 1.066 176.045 174.900 0.132 0.000 1.286 91 G CA 0.640 45.721 45.100 -0.032 0.000 0.904 91 G HN 2.782 nan 8.290 nan 0.000 0.577 92 G N -2.364 106.514 108.800 0.129 0.000 2.692 92 G HA2 0.350 4.310 3.960 0.000 0.000 0.248 92 G HA3 0.350 4.310 3.960 0.000 0.000 0.248 92 G C 0.708 175.622 174.900 0.023 0.000 1.340 92 G CA 1.663 46.814 45.100 0.086 0.000 0.896 92 G HN 2.514 nan 8.290 nan 0.000 0.570 93 V N -1.927 117.832 119.914 -0.258 0.000 2.630 93 V HA 0.855 4.975 4.120 0.000 0.000 0.305 93 V C -1.582 173.909 176.094 -1.006 0.000 1.046 93 V CA -1.348 60.483 62.300 -0.781 0.000 0.934 93 V CB 1.693 33.176 31.823 -0.567 0.000 1.003 93 V HN 0.971 nan 8.190 nan 0.000 0.451 94 P HA 0.380 nan 4.420 nan 0.000 0.274 94 P C -0.247 176.659 177.300 -0.657 0.000 1.237 94 P CA 0.195 62.507 63.100 -1.314 0.000 0.793 94 P CB 1.053 31.767 31.700 -1.644 0.000 0.977 95 T N -3.282 111.028 114.554 -0.406 0.000 2.831 95 T HA 0.681 5.031 4.350 0.000 0.000 0.287 95 T C 0.507 175.104 174.700 -0.171 0.000 1.070 95 T CA -0.007 61.948 62.100 -0.242 0.000 1.010 95 T CB 1.102 69.870 68.868 -0.167 0.000 1.264 95 T HN 0.761 nan 8.240 nan 0.000 0.532 96 G N 0.970 109.701 108.800 -0.116 0.000 2.552 96 G HA2 -0.311 3.650 3.960 0.000 0.000 0.265 96 G HA3 -0.311 3.650 3.960 0.000 0.000 0.265 96 G C 0.441 175.297 174.900 -0.073 0.000 1.234 96 G CA 0.944 45.997 45.100 -0.078 0.000 0.944 96 G HN 1.038 nan 8.290 nan 0.000 0.568 97 D N -0.714 119.655 120.400 -0.050 0.000 2.144 97 D HA 0.018 4.658 4.640 0.000 0.000 0.200 97 D C 2.683 178.957 176.300 -0.044 0.000 0.978 97 D CA 1.884 55.862 54.000 -0.036 0.000 0.833 97 D CB -0.171 40.619 40.800 -0.017 0.000 0.961 97 D HN 0.410 nan 8.370 nan 0.000 0.470 98 V N 0.859 120.737 119.914 -0.061 0.000 2.252 98 V HA -0.287 3.833 4.120 0.000 0.000 0.249 98 V C 2.588 178.594 176.094 -0.147 0.000 1.056 98 V CA 2.007 64.257 62.300 -0.084 0.000 1.022 98 V CB -1.049 30.721 31.823 -0.089 0.000 0.641 98 V HN 0.332 nan 8.190 nan 0.000 0.445 99 A N -0.207 122.490 122.820 -0.204 0.000 1.902 99 A HA -0.106 4.214 4.320 0.000 0.000 0.217 99 A C 2.410 179.935 177.584 -0.099 0.000 1.181 99 A CA 2.144 54.051 52.037 -0.217 0.000 0.623 99 A CB -0.795 18.058 19.000 -0.245 0.000 0.818 99 A HN 0.600 nan 8.150 nan 0.000 0.443 100 A N -0.427 122.353 122.820 -0.067 0.000 1.933 100 A HA -0.138 4.182 4.320 0.000 0.000 0.218 100 A C 2.258 179.844 177.584 0.004 0.000 1.175 100 A CA 1.406 53.428 52.037 -0.026 0.000 0.628 100 A CB -0.420 18.566 19.000 -0.024 0.000 0.814 100 A HN 0.518 nan 8.150 nan 0.000 0.444 101 R N -0.808 119.697 120.500 0.007 0.000 2.115 101 R HA 0.088 4.428 4.340 0.000 0.000 0.226 101 R C 1.918 178.279 176.300 0.102 0.000 1.100 101 R CA 1.090 57.213 56.100 0.039 0.000 0.980 101 R CB -0.359 29.962 30.300 0.035 0.000 0.875 101 R HN 0.560 nan 8.270 nan 0.000 0.445 102 I N 1.343 121.982 120.570 0.115 0.000 2.202 102 I HA -0.273 3.897 4.170 0.000 0.000 0.242 102 I C 1.634 177.938 176.117 0.312 0.000 1.091 102 I CA 1.091 62.564 61.300 0.288 0.000 1.368 102 I CB -0.273 37.749 38.000 0.038 0.000 1.058 102 I HN 0.138 nan 8.210 nan 0.000 0.410 103 N N 0.609 119.398 118.700 0.147 0.000 2.104 103 N HA -0.150 4.590 4.740 0.000 0.000 0.190 103 N C 1.991 177.565 175.510 0.106 0.000 1.024 103 N CA 1.474 54.600 53.050 0.126 0.000 0.853 103 N CB -0.457 38.067 38.487 0.061 0.000 1.008 103 N HN 0.183 nan 8.380 nan 0.000 0.424 104 S N 0.437 116.178 115.700 0.069 0.000 2.370 104 S HA -0.063 4.407 4.470 0.000 0.000 0.226 104 S C 1.965 176.563 174.600 -0.002 0.000 1.033 104 S CA 1.300 59.518 58.200 0.029 0.000 1.011 104 S CB -0.169 63.039 63.200 0.014 0.000 0.852 104 S HN 0.543 nan 8.310 nan 0.000 0.457 105 A N 0.011 122.815 122.820 -0.026 0.000 1.911 105 A HA 0.304 4.624 4.320 0.000 0.000 0.212 105 A C 1.530 178.916 177.584 -0.331 0.000 1.189 105 A CA 0.587 52.476 52.037 -0.247 0.000 0.639 105 A CB -0.370 18.363 19.000 -0.446 0.000 0.839 105 A HN 0.487 nan 8.150 nan 0.000 0.449 106 F N -1.257 118.753 119.950 0.101 0.000 2.731 106 F HA 0.376 4.903 4.527 0.000 0.000 0.298 106 F C 2.009 177.859 175.800 0.083 0.000 1.106 106 F CA 0.618 58.687 58.000 0.115 0.000 1.329 106 F CB 0.462 39.576 39.000 0.189 0.000 1.100 106 F HN 0.389 nan 8.300 nan 0.000 0.592 107 G N 0.388 109.317 108.800 0.215 0.000 2.336 107 G HA2 -0.263 3.697 3.960 0.000 0.000 0.233 107 G HA3 -0.263 3.697 3.960 0.000 0.000 0.233 107 G C 0.359 175.343 174.900 0.140 0.000 1.053 107 G CA 0.289 45.474 45.100 0.142 0.000 0.625 107 G HN 0.769 nan 8.290 nan 0.000 0.511 108 S N -2.088 113.722 115.700 0.184 0.000 2.611 108 S HA 0.555 5.025 4.470 0.000 0.000 0.268 108 S C 0.127 174.841 174.600 0.189 0.000 1.156 108 S CA 0.354 58.646 58.200 0.152 0.000 0.817 108 S CB 1.017 64.281 63.200 0.108 0.000 1.122 108 S HN 1.275 nan 8.310 nan 0.000 0.466 109 Y N 1.284 121.606 120.300 0.037 0.000 2.200 109 Y HA -0.004 4.546 4.550 0.000 0.000 0.290 109 Y C 1.614 177.576 175.900 0.103 0.000 1.137 109 Y CA 2.220 60.335 58.100 0.025 0.000 1.163 109 Y CB -0.538 37.877 38.460 -0.075 0.000 0.988 109 Y HN 0.766 nan 8.280 nan 0.000 0.518 110 D N 0.187 120.545 120.400 -0.070 0.000 2.144 110 D HA -0.160 4.480 4.640 0.000 0.000 0.199 110 D C 1.949 178.173 176.300 -0.126 0.000 0.984 110 D CA 1.621 55.532 54.000 -0.148 0.000 0.834 110 D CB -0.127 40.657 40.800 -0.026 0.000 0.955 110 D HN 0.568 nan 8.370 nan 0.000 0.465 111 E N -0.500 119.689 120.200 -0.019 0.000 2.106 111 E HA -0.124 4.227 4.350 0.000 0.000 0.192 111 E C 1.836 178.417 176.600 -0.032 0.000 0.984 111 E CA 0.271 56.689 56.400 0.031 0.000 0.806 111 E CB -0.186 29.599 29.700 0.140 0.000 0.750 111 E HN 0.267 nan 8.360 nan 0.000 0.458 112 F N 2.326 122.103 119.950 -0.288 0.000 2.091 112 F HA -0.250 4.277 4.527 0.000 0.000 0.299 112 F C 1.841 177.401 175.800 -0.400 0.000 1.103 112 F CA 1.621 59.180 58.000 -0.736 0.000 1.228 112 F CB 0.007 38.468 39.000 -0.899 0.000 0.984 112 F HN -0.207 nan 8.300 nan 0.000 0.477 113 K N 0.365 120.381 120.400 -0.640 0.000 2.057 113 K HA -0.143 4.177 4.320 0.000 0.000 0.207 113 K C 2.379 178.757 176.600 -0.371 0.000 1.049 113 K CA 1.193 57.126 56.287 -0.591 0.000 0.931 113 K CB -0.662 31.595 32.500 -0.405 0.000 0.714 113 K HN 0.406 nan 8.250 nan 0.000 0.440 114 A N 1.586 124.257 122.820 -0.247 0.000 1.883 114 A HA -0.262 4.058 4.320 0.000 0.000 0.217 114 A C 2.092 179.596 177.584 -0.134 0.000 1.186 114 A CA 1.576 53.529 52.037 -0.140 0.000 0.624 114 A CB -0.552 18.404 19.000 -0.073 0.000 0.822 114 A HN 0.338 nan 8.150 nan 0.000 0.444 115 Q N -2.142 117.573 119.800 -0.142 0.000 2.079 115 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 115 Q C 1.960 177.895 176.000 -0.108 0.000 0.974 115 Q CA 1.500 57.273 55.803 -0.050 0.000 0.840 115 Q CB -0.264 28.555 28.738 0.135 0.000 0.898 115 Q HN 0.723 nan 8.270 nan 0.000 0.430 116 F N 1.751 121.405 119.950 -0.493 0.000 2.102 116 F HA -0.228 4.299 4.527 0.000 0.000 0.298 116 F C 2.324 177.965 175.800 -0.264 0.000 1.105 116 F CA 1.690 59.429 58.000 -0.436 0.000 1.239 116 F CB -0.016 38.491 39.000 -0.822 0.000 0.991 116 F HN -0.138 nan 8.300 nan 0.000 0.474 117 K N 0.349 120.662 120.400 -0.146 0.000 2.057 117 K HA -0.255 4.066 4.320 0.000 0.000 0.207 117 K C 2.244 178.733 176.600 -0.185 0.000 1.049 117 K CA 1.582 57.770 56.287 -0.165 0.000 0.931 117 K CB -0.569 31.875 32.500 -0.095 0.000 0.714 117 K HN 0.363 nan 8.250 nan 0.000 0.440 118 N N 0.329 118.946 118.700 -0.138 0.000 2.069 118 N HA -0.211 4.529 4.740 0.000 0.000 0.191 118 N C 1.695 177.132 175.510 -0.122 0.000 1.031 118 N CA 1.539 54.527 53.050 -0.103 0.000 0.852 118 N CB -0.109 38.342 38.487 -0.060 0.000 1.018 118 N HN 0.299 nan 8.380 nan 0.000 0.423 119 A N 0.948 123.674 122.820 -0.157 0.000 1.877 119 A HA 0.014 4.334 4.320 0.000 0.000 0.216 119 A C 2.425 179.878 177.584 -0.218 0.000 1.186 119 A CA 1.958 53.902 52.037 -0.155 0.000 0.620 119 A CB -1.024 17.885 19.000 -0.151 0.000 0.822 119 A HN 0.494 nan 8.150 nan 0.000 0.443 120 A N -0.476 122.121 122.820 -0.372 0.000 1.969 120 A HA 0.217 4.537 4.320 0.000 0.000 0.218 120 A C 2.395 179.840 177.584 -0.231 0.000 1.169 120 A CA 1.945 53.756 52.037 -0.376 0.000 0.635 120 A CB -0.761 17.916 19.000 -0.538 0.000 0.810 120 A HN 1.031 nan 8.150 nan 0.000 0.445 121 A N -0.680 122.028 122.820 -0.186 0.000 2.021 121 A HA 0.061 4.381 4.320 0.000 0.000 0.216 121 A C 2.182 179.724 177.584 -0.069 0.000 1.163 121 A CA 1.959 53.920 52.037 -0.127 0.000 0.676 121 A CB -0.719 18.216 19.000 -0.108 0.000 0.818 121 A HN 0.718 nan 8.150 nan 0.000 0.453 122 T N -3.443 111.076 114.554 -0.058 0.000 3.069 122 T HA 0.188 4.538 4.350 0.000 0.000 0.252 122 T C 0.692 175.409 174.700 0.027 0.000 1.053 122 T CA 0.180 62.277 62.100 -0.005 0.000 0.964 122 T CB -0.154 68.707 68.868 -0.012 0.000 1.005 122 T HN 0.207 nan 8.240 nan 0.000 0.532 123 Q N 1.852 121.646 119.800 -0.010 0.000 2.263 123 Q HA 0.300 4.640 4.340 0.000 0.000 0.270 123 Q C -0.968 175.046 176.000 0.024 0.000 1.104 123 Q CA -0.697 55.111 55.803 0.010 0.000 0.909 123 Q CB -0.557 28.160 28.738 -0.034 0.000 1.214 123 Q HN 0.503 nan 8.270 nan 0.000 0.400 124 F N 4.902 124.810 119.950 -0.070 0.000 2.420 124 F HA 0.553 5.080 4.527 0.000 0.000 0.352 124 F C 1.030 176.767 175.800 -0.106 0.000 1.108 124 F CA 1.221 59.176 58.000 -0.075 0.000 1.162 124 F CB 0.274 39.241 39.000 -0.055 0.000 1.118 124 F HN 0.771 nan 8.300 nan 0.000 0.510 125 G N 3.441 111.773 108.800 -0.780 0.000 2.484 125 G HA2 -0.144 3.816 3.960 0.000 0.000 0.225 125 G HA3 -0.144 3.816 3.960 0.000 0.000 0.225 125 G C -0.915 173.676 174.900 -0.515 0.000 1.250 125 G CA -0.436 44.292 45.100 -0.621 0.000 0.926 125 G HN 0.847 nan 8.290 nan 0.000 0.581 126 S N 0.497 115.817 115.700 -0.634 0.000 2.541 126 S HA 0.844 5.314 4.470 0.000 0.000 0.283 126 S C 0.746 174.927 174.600 -0.698 0.000 1.196 126 S CA 0.880 58.466 58.200 -1.024 0.000 1.062 126 S CB 1.222 63.229 63.200 -1.989 0.000 1.009 126 S HN 2.238 nan 8.310 nan 0.000 0.502 127 G N 0.875 109.314 108.800 -0.602 0.000 2.399 127 G HA2 0.445 4.406 3.960 0.000 0.000 0.256 127 G HA3 0.445 4.406 3.960 0.000 0.000 0.256 127 G C -2.578 172.126 174.900 -0.327 0.000 1.236 127 G CA -0.802 44.230 45.100 -0.114 0.000 0.914 127 G HN 0.571 nan 8.290 nan 0.000 0.482 128 W N -0.224 121.087 121.300 0.019 0.000 3.167 128 W HA 0.784 5.444 4.660 0.000 0.000 0.324 128 W C 0.044 176.366 176.519 -0.329 0.000 1.230 128 W CA -0.174 57.030 57.345 -0.235 0.000 1.184 128 W CB 2.221 31.524 29.460 -0.260 0.000 1.414 128 W HN 0.962 nan 8.180 nan 0.000 0.551 129 A N 1.237 123.811 122.820 -0.410 0.000 2.356 129 A HA 0.978 5.298 4.320 0.000 0.000 0.323 129 A C -2.047 175.234 177.584 -0.505 0.000 1.119 129 A CA -0.633 51.149 52.037 -0.426 0.000 0.790 129 A CB 0.901 19.520 19.000 -0.634 0.000 1.273 129 A HN 0.649 nan 8.150 nan 0.000 0.452 130 W N 0.111 121.548 121.300 0.228 0.000 3.107 130 W HA 0.575 5.235 4.660 0.000 0.000 0.331 130 W C -0.987 175.882 176.519 0.583 0.000 1.204 130 W CA -0.533 57.078 57.345 0.443 0.000 1.184 130 W CB 1.768 31.403 29.460 0.291 0.000 1.421 130 W HN 0.561 nan 8.180 nan 0.000 0.544 131 L N 4.113 125.851 121.223 0.858 0.000 2.295 131 L HA 0.840 5.180 4.340 0.000 0.000 0.285 131 L C -0.451 176.743 176.870 0.540 0.000 1.035 131 L CA -0.876 54.381 54.840 0.694 0.000 0.806 131 L CB 0.869 43.277 42.059 0.582 0.000 1.214 131 L HN 0.361 nan 8.230 nan 0.000 0.426 132 V N 3.234 123.399 119.914 0.418 0.000 3.040 132 V HA 0.682 4.802 4.120 0.000 0.000 0.312 132 V C -1.291 174.925 176.094 0.203 0.000 1.115 132 V CA -1.025 61.435 62.300 0.267 0.000 0.998 132 V CB 1.874 33.797 31.823 0.165 0.000 1.042 132 V HN 0.842 nan 8.190 nan 0.000 0.433 133 L N 2.000 123.303 121.223 0.133 0.000 2.307 133 L HA 0.825 5.165 4.340 0.000 0.000 0.284 133 L C -0.357 176.544 176.870 0.050 0.000 1.023 133 L CA 0.302 55.196 54.840 0.090 0.000 0.810 133 L CB 1.199 43.303 42.059 0.075 0.000 1.231 133 L HN 1.079 nan 8.230 nan 0.000 0.423 134 E N 4.253 124.476 120.200 0.038 0.000 2.321 134 E HA 0.510 4.860 4.350 0.000 0.000 0.281 134 E C -0.406 176.199 176.600 0.008 0.000 0.910 134 E CA -0.189 56.220 56.400 0.015 0.000 0.770 134 E CB 1.823 31.530 29.700 0.012 0.000 1.225 134 E HN 1.057 nan 8.360 nan 0.000 0.417 135 A N 2.851 125.672 122.820 0.002 0.000 2.704 135 A HA -0.201 4.119 4.320 0.000 0.000 0.299 135 A C 1.198 178.782 177.584 -0.000 0.000 1.507 135 A CA 1.977 54.013 52.037 -0.001 0.000 0.776 135 A CB -2.393 16.605 19.000 -0.004 0.000 1.027 135 A HN 1.786 nan 8.150 nan 0.000 0.475 136 G N -2.560 106.243 108.800 0.005 0.000 2.212 136 G HA2 0.012 3.972 3.960 0.000 0.000 0.266 136 G HA3 0.012 3.972 3.960 0.000 0.000 0.266 136 G C 0.985 175.890 174.900 0.007 0.000 0.978 136 G CA 1.629 46.733 45.100 0.006 0.000 0.632 136 G HN 2.904 nan 8.290 nan 0.000 0.537 137 T N -1.359 113.198 114.554 0.005 0.000 2.924 137 T HA 0.761 5.111 4.350 0.000 0.000 0.291 137 T C 0.141 174.851 174.700 0.018 0.000 1.045 137 T CA -0.995 61.103 62.100 -0.004 0.000 1.015 137 T CB 2.351 71.197 68.868 -0.036 0.000 1.103 137 T HN 0.533 nan 8.240 nan 0.000 0.496 138 L N 1.907 123.146 121.223 0.026 0.000 2.399 138 L HA 0.670 5.010 4.340 0.000 0.000 0.266 138 L C 0.375 177.270 176.870 0.043 0.000 1.114 138 L CA -0.808 54.098 54.840 0.110 0.000 0.804 138 L CB 0.857 43.066 42.059 0.250 0.000 1.146 138 L HN 0.905 nan 8.230 nan 0.000 0.451 139 K N 0.196 120.741 120.400 0.242 0.000 2.579 139 K HA 0.631 4.951 4.320 0.000 0.000 0.284 139 K C -1.770 175.158 176.600 0.546 0.000 0.990 139 K CA -0.961 55.498 56.287 0.287 0.000 0.880 139 K CB 1.795 34.364 32.500 0.116 0.000 1.488 139 K HN 0.191 nan 8.250 nan 0.000 0.425 140 V N 1.455 121.715 119.914 0.577 0.000 2.539 140 V HA 0.511 4.631 4.120 0.000 0.000 0.292 140 V C -0.085 176.200 176.094 0.318 0.000 1.045 140 V CA -0.053 62.548 62.300 0.501 0.000 0.945 140 V CB 1.354 33.444 31.823 0.445 0.000 0.993 140 V HN 1.013 nan 8.190 nan 0.000 0.464 141 T N 1.756 116.510 114.554 0.333 0.000 2.901 141 T HA 0.778 5.129 4.350 0.000 0.000 0.293 141 T C -0.990 173.895 174.700 0.310 0.000 1.084 141 T CA -1.061 61.193 62.100 0.257 0.000 1.008 141 T CB 2.337 71.330 68.868 0.208 0.000 1.170 141 T HN 0.748 nan 8.240 nan 0.000 0.509 142 K N -0.117 120.427 120.400 0.240 0.000 2.426 142 K HA 0.788 5.108 4.320 0.000 0.000 0.251 142 K C -0.982 175.798 176.600 0.299 0.000 0.941 142 K CA -0.872 55.571 56.287 0.259 0.000 0.808 142 K CB 2.142 34.695 32.500 0.089 0.000 1.265 142 K HN 0.882 nan 8.250 nan 0.000 0.432 143 T N -1.945 112.862 114.554 0.423 0.000 2.906 143 T HA 0.721 5.071 4.350 0.000 0.000 0.295 143 T C -0.589 174.332 174.700 0.367 0.000 1.075 143 T CA -1.077 61.266 62.100 0.405 0.000 1.005 143 T CB 1.709 70.890 68.868 0.521 0.000 1.136 143 T HN 0.751 nan 8.240 nan 0.000 0.498 144 A N 1.788 124.788 122.820 0.299 0.000 2.310 144 A HA 0.725 5.045 4.320 0.000 0.000 0.299 144 A C 0.765 178.546 177.584 0.327 0.000 1.147 144 A CA -0.194 51.978 52.037 0.224 0.000 0.818 144 A CB -0.780 18.313 19.000 0.155 0.000 1.096 144 A HN 1.176 nan 8.150 nan 0.000 0.495 145 N N 0.028 118.870 118.700 0.238 0.000 1.629 145 N HA -0.368 4.372 4.740 0.000 0.000 0.153 145 N C 1.062 177.080 175.510 0.847 0.000 0.652 145 N CA 1.892 55.187 53.050 0.408 0.000 1.156 145 N CB -1.041 37.624 38.487 0.297 0.000 1.324 145 N HN 1.093 nan 8.380 nan 0.000 0.449 146 A N 0.900 124.100 122.820 0.633 0.000 2.303 146 A HA 0.160 4.480 4.320 0.000 0.000 0.217 146 A C 0.190 177.949 177.584 0.291 0.000 1.205 146 A CA 0.065 52.379 52.037 0.462 0.000 0.875 146 A CB 0.003 19.140 19.000 0.230 0.000 0.910 146 A HN 0.438 nan 8.150 nan 0.000 0.501 147 E N 1.117 121.556 120.200 0.398 0.000 2.418 147 E HA 0.236 4.586 4.350 0.000 0.000 0.261 147 E C -0.446 176.226 176.600 0.121 0.000 1.070 147 E CA 0.323 56.891 56.400 0.281 0.000 0.931 147 E CB 0.292 30.181 29.700 0.316 0.000 0.954 147 E HN 0.730 nan 8.360 nan 0.000 0.439 148 N N 0.351 118.944 118.700 -0.179 0.000 2.934 148 N HA 0.232 4.972 4.740 0.000 0.000 0.253 148 N C -2.796 172.281 175.510 -0.721 0.000 1.466 148 N CA -1.564 51.115 53.050 -0.619 0.000 0.858 148 N CB 0.843 38.896 38.487 -0.723 0.000 1.459 148 N HN -0.072 nan 8.380 nan 0.000 0.532 149 P HA 0.080 nan 4.420 nan 0.000 0.230 149 P C 0.942 177.936 177.300 -0.510 0.000 1.158 149 P CA 0.727 63.462 63.100 -0.608 0.000 0.769 149 P CB 0.188 31.505 31.700 -0.638 0.000 0.807 150 L N -0.811 120.010 121.223 -0.671 0.000 2.191 150 L HA -0.097 4.243 4.340 0.000 0.000 0.212 150 L C 1.979 178.540 176.870 -0.514 0.000 1.103 150 L CA 1.201 55.688 54.840 -0.588 0.000 0.769 150 L CB -0.898 40.711 42.059 -0.750 0.000 0.908 150 L HN -0.004 nan 8.230 nan 0.000 0.438 151 V N -5.064 114.452 119.914 -0.664 0.000 3.633 151 V HA -0.000 4.120 4.120 0.000 0.000 0.283 151 V C 0.907 176.491 176.094 -0.850 0.000 1.305 151 V CA 0.418 62.184 62.300 -0.889 0.000 1.153 151 V CB -0.880 29.962 31.823 -1.634 0.000 0.950 151 V HN 0.426 nan 8.190 nan 0.000 0.432 152 H N 0.946 119.809 119.070 -0.345 0.000 2.512 152 H HA 0.557 5.113 4.556 0.000 0.000 0.276 152 H C 1.624 176.855 175.328 -0.163 0.000 1.126 152 H CA 0.092 56.011 56.048 -0.215 0.000 1.060 152 H CB 0.607 30.252 29.762 -0.195 0.000 1.646 152 H HN 0.539 nan 8.280 nan 0.000 0.571 153 G N 1.525 110.266 108.800 -0.099 0.000 2.305 153 G HA2 -0.318 3.642 3.960 0.000 0.000 0.287 153 G HA3 -0.318 3.642 3.960 0.000 0.000 0.287 153 G C -0.146 174.715 174.900 -0.065 0.000 1.036 153 G CA 0.220 45.273 45.100 -0.078 0.000 0.887 153 G HN 0.477 nan 8.290 nan 0.000 0.505 154 Q N -1.621 118.120 119.800 -0.098 0.000 2.413 154 Q HA 0.636 4.976 4.340 0.000 0.000 0.276 154 Q C -0.398 175.533 176.000 -0.114 0.000 1.099 154 Q CA -1.049 54.705 55.803 -0.081 0.000 0.814 154 Q CB 2.969 31.661 28.738 -0.077 0.000 1.379 154 Q HN 0.136 nan 8.270 nan 0.000 0.436 155 V N 3.826 123.708 119.914 -0.053 0.000 2.348 155 V HA 0.309 4.429 4.120 0.000 0.000 0.270 155 V C -2.137 173.964 176.094 0.011 0.000 1.037 155 V CA -1.657 60.623 62.300 -0.033 0.000 0.872 155 V CB 0.846 32.676 31.823 0.013 0.000 1.002 155 V HN 0.630 nan 8.190 nan 0.000 0.464 156 P HA 0.259 nan 4.420 nan 0.000 0.276 156 P C 0.217 177.733 177.300 0.361 0.000 1.230 156 P CA -0.054 63.097 63.100 0.085 0.000 0.776 156 P CB 1.597 33.156 31.700 -0.235 0.000 0.888 157 L N 1.756 123.278 121.223 0.499 0.000 2.577 157 L HA 0.339 4.679 4.340 0.000 0.000 0.225 157 L C 0.697 177.855 176.870 0.480 0.000 1.053 157 L CA 0.334 55.430 54.840 0.427 0.000 0.866 157 L CB 0.116 42.340 42.059 0.275 0.000 1.132 157 L HN 0.284 nan 8.230 nan 0.000 0.486 158 L N -1.212 120.443 121.223 0.721 0.000 2.556 158 L HA 0.619 4.959 4.340 0.000 0.000 0.257 158 L C -0.993 176.357 176.870 0.800 0.000 0.955 158 L CA 0.092 55.298 54.840 0.611 0.000 0.850 158 L CB 2.430 44.695 42.059 0.344 0.000 1.398 158 L HN -0.178 nan 8.230 nan 0.000 0.412 159 T N 3.632 118.553 114.554 0.613 0.000 2.883 159 T HA 0.669 5.019 4.350 0.000 0.000 0.301 159 T C -1.693 173.125 174.700 0.196 0.000 1.158 159 T CA -0.391 61.846 62.100 0.228 0.000 1.007 159 T CB 1.154 69.840 68.868 -0.305 0.000 1.186 159 T HN 0.707 nan 8.240 nan 0.000 0.499 160 I N 2.564 123.033 120.570 -0.168 0.000 2.498 160 I HA 0.465 4.635 4.170 0.000 0.000 0.290 160 I C -1.020 174.726 176.117 -0.618 0.000 1.032 160 I CA -0.756 60.260 61.300 -0.472 0.000 1.073 160 I CB 1.630 39.143 38.000 -0.811 0.000 1.251 160 I HN 0.545 nan 8.210 nan 0.000 0.426 161 D N 6.216 125.921 120.400 -1.158 0.000 2.343 161 D HA 0.147 4.787 4.640 0.000 0.000 0.255 161 D C 0.559 176.486 176.300 -0.622 0.000 1.187 161 D CA -0.056 53.124 54.000 -1.367 0.000 0.875 161 D CB 1.476 41.230 40.800 -1.745 0.000 1.136 161 D HN 0.352 nan 8.370 nan 0.000 0.469 162 V N 1.498 121.087 119.914 -0.542 0.000 3.214 162 V HA 0.372 4.493 4.120 0.000 0.000 0.330 162 V C 0.196 176.180 176.094 -0.184 0.000 1.403 162 V CA -0.949 61.255 62.300 -0.160 0.000 1.143 162 V CB -1.095 30.640 31.823 -0.148 0.000 1.098 162 V HN 0.268 nan 8.190 nan 0.000 0.463 163 W N 1.674 122.553 121.300 -0.702 0.000 2.231 163 W HA 0.271 4.931 4.660 0.000 0.000 0.341 163 W C 1.588 177.583 176.519 -0.873 0.000 1.298 163 W CA 0.308 57.194 57.345 -0.764 0.000 1.266 163 W CB 0.247 29.073 29.460 -1.057 0.000 1.172 163 W HN 0.265 nan 8.180 nan 0.000 0.568 164 E N 0.747 120.591 120.200 -0.593 0.000 2.153 164 E HA -0.280 4.070 4.350 0.000 0.000 0.194 164 E C 2.060 178.186 176.600 -0.790 0.000 0.988 164 E CA 1.585 57.436 56.400 -0.915 0.000 0.811 164 E CB -0.275 29.081 29.700 -0.575 0.000 0.746 164 E HN 0.660 nan 8.360 nan 0.000 0.466 165 H N -0.515 118.292 119.070 -0.437 0.000 2.489 165 H HA 0.022 4.578 4.556 0.000 0.000 0.295 165 H C 1.857 176.851 175.328 -0.556 0.000 1.082 165 H CA 0.892 56.659 56.048 -0.467 0.000 1.295 165 H CB -0.098 29.275 29.762 -0.648 0.000 1.380 165 H HN 0.116 nan 8.280 nan 0.000 0.548 166 A N 1.238 123.712 122.820 -0.576 0.000 2.015 166 A HA -0.136 4.184 4.320 0.000 0.000 0.219 166 A C 1.688 179.172 177.584 -0.168 0.000 1.163 166 A CA 1.318 53.203 52.037 -0.253 0.000 0.646 166 A CB -0.692 18.228 19.000 -0.133 0.000 0.806 166 A HN 0.779 nan 8.150 nan 0.000 0.448 167 Y N -7.053 112.989 120.300 -0.430 0.000 2.476 167 Y HA 0.404 4.954 4.550 0.000 0.000 0.261 167 Y C 1.593 177.441 175.900 -0.086 0.000 1.077 167 Y CA -0.505 57.319 58.100 -0.460 0.000 1.240 167 Y CB -0.235 37.478 38.460 -1.245 0.000 1.317 167 Y HN 0.047 nan 8.280 nan 0.000 0.540 168 Y N 1.663 121.781 120.300 -0.303 0.000 2.314 168 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 168 Y C 1.856 177.730 175.900 -0.042 0.000 1.129 168 Y CA 1.572 59.567 58.100 -0.176 0.000 1.201 168 Y CB -0.035 38.261 38.460 -0.273 0.000 0.999 168 Y HN 0.197 nan 8.280 nan 0.000 0.541 169 L N -0.598 120.639 121.223 0.024 0.000 2.201 169 L HA -0.171 4.169 4.340 0.000 0.000 0.212 169 L C 1.343 178.179 176.870 -0.057 0.000 1.105 169 L CA 1.204 56.041 54.840 -0.005 0.000 0.775 169 L CB -0.275 41.804 42.059 0.034 0.000 0.913 169 L HN 0.176 nan 8.230 nan 0.000 0.440 170 D N -1.758 118.610 120.400 -0.054 0.000 2.380 170 D HA -0.017 4.623 4.640 0.000 0.000 0.212 170 D C 1.134 177.107 176.300 -0.546 0.000 1.021 170 D CA 0.930 54.776 54.000 -0.256 0.000 0.884 170 D CB 0.407 41.079 40.800 -0.215 0.000 1.001 170 D HN 0.329 nan 8.370 nan 0.000 0.506 171 Y N 0.043 120.327 120.300 -0.028 0.000 2.610 171 Y HA 0.113 4.663 4.550 0.000 0.000 0.254 171 Y C 0.840 176.638 175.900 -0.170 0.000 1.110 171 Y CA -0.439 57.641 58.100 -0.032 0.000 1.238 171 Y CB 0.581 39.080 38.460 0.066 0.000 1.322 171 Y HN -0.319 nan 8.280 nan 0.000 0.547 172 Q N 0.473 120.059 119.800 -0.356 0.000 2.059 172 Q HA -0.407 3.934 4.340 0.000 0.000 0.424 172 Q C 1.185 176.897 176.000 -0.480 0.000 0.752 172 Q CA 2.285 57.453 55.803 -1.058 0.000 0.867 172 Q CB -1.215 27.147 28.738 -0.627 0.000 3.364 172 Q HN 0.690 nan 8.270 nan 0.000 0.848 173 N N 0.026 118.661 118.700 -0.108 0.000 2.520 173 N HA -0.085 4.655 4.740 0.000 0.000 0.185 173 N C 0.122 175.707 175.510 0.126 0.000 1.068 173 N CA 0.839 53.995 53.050 0.176 0.000 0.911 173 N CB -0.061 38.514 38.487 0.145 0.000 0.961 173 N HN 0.239 nan 8.380 nan 0.000 0.446 174 R N 1.034 121.582 120.500 0.079 0.000 4.860 174 R HA 0.121 4.461 4.340 0.000 0.000 0.191 174 R C 1.072 177.309 176.300 -0.105 0.000 1.936 174 R CA -0.241 55.881 56.100 0.037 0.000 1.609 174 R CB -0.063 30.302 30.300 0.109 0.000 1.392 174 R HN 0.357 nan 8.270 nan 0.000 0.844 175 R N 1.542 121.894 120.500 -0.246 0.000 2.083 175 R HA -0.122 4.218 4.340 0.000 0.000 0.237 175 R C -0.825 175.299 176.300 -0.294 0.000 1.137 175 R CA 1.554 57.325 56.100 -0.547 0.000 0.951 175 R CB -0.657 29.334 30.300 -0.515 0.000 0.851 175 R HN 0.222 nan 8.270 nan 0.000 0.434 176 P HA -0.146 nan 4.420 nan 0.000 0.216 176 P C 0.403 177.623 177.300 -0.134 0.000 1.153 176 P CA 1.449 64.468 63.100 -0.135 0.000 0.858 176 P CB -0.104 31.548 31.700 -0.079 0.000 0.789 177 D N -1.508 118.826 120.400 -0.110 0.000 2.117 177 D HA -0.155 4.485 4.640 0.000 0.000 0.197 177 D C 1.722 177.844 176.300 -0.297 0.000 0.987 177 D CA 0.873 54.820 54.000 -0.088 0.000 0.829 177 D CB -0.943 39.899 40.800 0.070 0.000 0.961 177 D HN 0.133 nan 8.370 nan 0.000 0.460 178 F N 1.670 121.158 119.950 -0.770 0.000 2.095 178 F HA -0.173 4.354 4.527 0.000 0.000 0.298 178 F C 2.090 177.646 175.800 -0.408 0.000 1.104 178 F CA 1.178 58.564 58.000 -1.023 0.000 1.232 178 F CB -0.457 37.950 39.000 -0.989 0.000 0.987 178 F HN -0.140 nan 8.300 nan 0.000 0.475 179 I N 0.313 120.585 120.570 -0.496 0.000 2.252 179 I HA -0.267 3.903 4.170 0.000 0.000 0.245 179 I C 2.058 178.088 176.117 -0.146 0.000 1.102 179 I CA 1.446 62.506 61.300 -0.400 0.000 1.385 179 I CB -0.653 37.189 38.000 -0.264 0.000 1.064 179 I HN 0.071 nan 8.210 nan 0.000 0.414 180 D N 0.563 120.895 120.400 -0.114 0.000 2.117 180 D HA -0.202 4.438 4.640 0.000 0.000 0.197 180 D C 1.902 178.205 176.300 0.004 0.000 0.987 180 D CA 1.339 55.325 54.000 -0.024 0.000 0.829 180 D CB -0.474 40.316 40.800 -0.016 0.000 0.961 180 D HN 0.283 nan 8.370 nan 0.000 0.460 181 N N -0.362 118.319 118.700 -0.031 0.000 2.104 181 N HA -0.190 4.550 4.740 0.000 0.000 0.190 181 N C 1.677 177.214 175.510 0.046 0.000 1.024 181 N CA 0.859 53.937 53.050 0.047 0.000 0.853 181 N CB -0.311 38.257 38.487 0.135 0.000 1.008 181 N HN 0.114 nan 8.380 nan 0.000 0.424 182 F N 0.847 120.681 119.950 -0.193 0.000 2.069 182 F HA -0.102 4.425 4.527 0.000 0.000 0.298 182 F C 1.791 177.539 175.800 -0.087 0.000 1.113 182 F CA 1.405 59.304 58.000 -0.169 0.000 1.214 182 F CB -0.379 38.446 39.000 -0.293 0.000 0.978 182 F HN 0.053 nan 8.300 nan 0.000 0.474 183 L N 0.317 121.595 121.223 0.091 0.000 2.083 183 L HA -0.233 4.107 4.340 0.000 0.000 0.209 183 L C 2.023 178.907 176.870 0.023 0.000 1.083 183 L CA 1.214 56.081 54.840 0.044 0.000 0.752 183 L CB -0.782 41.384 42.059 0.179 0.000 0.899 183 L HN 0.230 nan 8.230 nan 0.000 0.433 184 N N -0.804 117.915 118.700 0.032 0.000 2.376 184 N HA -0.078 4.662 4.740 0.000 0.000 0.177 184 N C 1.516 177.041 175.510 0.025 0.000 1.024 184 N CA 0.885 53.966 53.050 0.053 0.000 0.893 184 N CB 0.257 38.784 38.487 0.067 0.000 0.980 184 N HN 0.475 nan 8.380 nan 0.000 0.439 185 Q N -1.088 118.702 119.800 -0.015 0.000 2.171 185 Q HA 0.314 4.654 4.340 0.000 0.000 0.250 185 Q C 1.131 177.048 176.000 -0.137 0.000 0.791 185 Q CA 0.079 55.887 55.803 0.009 0.000 0.950 185 Q CB 1.374 30.202 28.738 0.151 0.000 1.151 185 Q HN 0.189 nan 8.270 nan 0.000 0.480 186 L N -0.370 120.693 121.223 -0.268 0.000 2.766 186 L HA 0.250 4.591 4.340 0.000 0.000 0.241 186 L C 0.805 177.288 176.870 -0.646 0.000 1.080 186 L CA -0.029 54.568 54.840 -0.405 0.000 0.909 186 L CB 0.975 42.869 42.059 -0.275 0.000 1.277 186 L HN -0.057 nan 8.230 nan 0.000 0.510 187 V N 2.208 121.563 119.914 -0.932 0.000 2.694 187 V HA -0.020 4.100 4.120 0.000 0.000 0.306 187 V C 0.028 175.604 176.094 -0.863 0.000 1.054 187 V CA 0.188 61.800 62.300 -1.147 0.000 1.161 187 V CB 0.688 31.728 31.823 -1.305 0.000 0.916 187 V HN 0.346 nan 8.190 nan 0.000 0.490 188 N N 6.275 124.554 118.700 -0.701 0.000 2.817 188 N HA 0.231 4.971 4.740 0.000 0.000 0.234 188 N C 0.338 175.638 175.510 -0.350 0.000 1.066 188 N CA -0.344 52.452 53.050 -0.422 0.000 0.926 188 N CB 0.153 38.498 38.487 -0.236 0.000 1.176 188 N HN 0.810 nan 8.380 nan 0.000 0.506 189 W N 1.236 122.482 121.300 -0.090 0.000 2.392 189 W HA -0.086 4.575 4.660 0.000 0.000 0.279 189 W C 1.386 177.881 176.519 -0.040 0.000 1.225 189 W CA -0.001 57.293 57.345 -0.085 0.000 1.233 189 W CB 0.289 29.663 29.460 -0.142 0.000 1.122 189 W HN 0.398 nan 8.180 nan 0.000 0.561 190 D N -0.315 120.175 120.400 0.150 0.000 2.117 190 D HA -0.207 4.433 4.640 0.000 0.000 0.197 190 D C 1.775 178.165 176.300 0.150 0.000 0.987 190 D CA 1.187 55.258 54.000 0.119 0.000 0.829 190 D CB -0.819 40.026 40.800 0.074 0.000 0.961 190 D HN 0.062 nan 8.370 nan 0.000 0.460 191 F N 1.430 121.355 119.950 -0.043 0.000 2.102 191 F HA -0.190 4.337 4.527 0.000 0.000 0.298 191 F C 2.165 177.957 175.800 -0.013 0.000 1.105 191 F CA 0.813 58.775 58.000 -0.064 0.000 1.239 191 F CB -0.508 38.398 39.000 -0.156 0.000 0.991 191 F HN -0.204 nan 8.300 nan 0.000 0.474 192 V N 0.644 120.558 119.914 0.001 0.000 2.287 192 V HA -0.342 3.779 4.120 0.000 0.000 0.248 192 V C 2.778 178.877 176.094 0.007 0.000 1.053 192 V CA 1.944 64.240 62.300 -0.007 0.000 1.027 192 V CB -1.771 30.181 31.823 0.215 0.000 0.646 192 V HN 0.469 nan 8.190 nan 0.000 0.447 193 A N -0.359 122.497 122.820 0.059 0.000 1.902 193 A HA -0.260 4.060 4.320 0.000 0.000 0.217 193 A C 2.352 179.938 177.584 0.005 0.000 1.181 193 A CA 2.162 54.221 52.037 0.037 0.000 0.623 193 A CB -0.484 18.546 19.000 0.049 0.000 0.818 193 A HN 0.544 nan 8.150 nan 0.000 0.443 194 K N -0.041 120.353 120.400 -0.009 0.000 2.026 194 K HA -0.193 4.128 4.320 0.000 0.000 0.208 194 K C 1.801 178.369 176.600 -0.054 0.000 1.048 194 K CA 1.859 58.138 56.287 -0.013 0.000 0.929 194 K CB -0.333 32.183 32.500 0.026 0.000 0.713 194 K HN 0.655 nan 8.250 nan 0.000 0.439 195 N N 0.458 119.058 118.700 -0.166 0.000 2.120 195 N HA -0.181 4.559 4.740 0.000 0.000 0.188 195 N C 1.704 177.208 175.510 -0.010 0.000 1.024 195 N CA 0.941 53.921 53.050 -0.117 0.000 0.852 195 N CB -0.090 38.281 38.487 -0.194 0.000 1.003 195 N HN 0.080 nan 8.380 nan 0.000 0.424 196 L N 1.188 122.411 121.223 -0.000 0.000 2.056 196 L HA 0.030 4.370 4.340 0.000 0.000 0.207 196 L C 2.120 179.003 176.870 0.021 0.000 1.078 196 L CA 1.322 56.178 54.840 0.027 0.000 0.749 196 L CB -0.792 41.287 42.059 0.032 0.000 0.901 196 L HN 0.095 nan 8.230 nan 0.000 0.433 197 A N -0.353 122.475 122.820 0.015 0.000 2.019 197 A HA 0.224 4.544 4.320 0.000 0.000 0.219 197 A C 1.577 179.174 177.584 0.021 0.000 1.164 197 A CA 0.996 53.042 52.037 0.017 0.000 0.644 197 A CB -1.012 17.998 19.000 0.016 0.000 0.805 197 A HN 0.525 nan 8.150 nan 0.000 0.449 198 A N 0.000 122.835 122.820 0.025 0.000 2.254 198 A HA 0.000 4.320 4.320 0.000 0.000 0.244 198 A CA 0.000 52.057 52.037 0.033 0.000 0.836 198 A CB 0.000 19.027 19.000 0.045 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486