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 3dy4_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.429 175.510 -0.136 0.000 1.280 2 N CA 0.000 52.786 53.050 -0.439 0.000 0.885 2 N CB 0.000 38.285 38.487 -0.337 0.000 1.341 5 R N 1.200 121.543 120.500 -0.261 0.000 2.196 5 R HA -0.330 4.010 4.340 0.000 0.000 0.259 5 R C 1.652 177.764 176.300 -0.314 0.000 1.154 5 R CA 2.706 58.490 56.100 -0.527 0.000 0.976 5 R CB -0.940 29.044 30.300 -0.526 0.000 0.888 5 R HN 0.589 nan 8.270 nan 0.000 0.453 6 N N 0.181 118.782 118.700 -0.164 0.000 2.132 6 N HA -0.189 4.551 4.740 0.000 0.000 0.191 6 N C 0.944 176.347 175.510 -0.179 0.000 1.015 6 N CA 2.132 55.108 53.050 -0.123 0.000 0.864 6 N CB -0.225 38.219 38.487 -0.072 0.000 1.006 6 N HN 0.413 nan 8.380 nan 0.000 0.430 7 N N -1.941 116.566 118.700 -0.321 0.000 2.467 7 N HA -0.015 4.725 4.740 0.000 0.000 0.184 7 N C -0.140 174.924 175.510 -0.743 0.000 1.106 7 N CA 0.246 52.960 53.050 -0.561 0.000 0.892 7 N CB 0.223 38.240 38.487 -0.784 0.000 0.969 7 N HN 0.382 nan 8.380 nan 0.000 0.454 8 Y N -0.971 119.275 120.300 -0.089 0.000 2.626 8 Y HA 0.156 4.706 4.550 0.000 0.000 0.248 8 Y C 0.144 176.104 175.900 0.101 0.000 1.147 8 Y CA -0.556 57.545 58.100 0.002 0.000 1.219 8 Y CB 0.364 38.831 38.460 0.012 0.000 1.279 8 Y HN 0.032 nan 8.280 nan 0.000 0.541 9 D N -1.440 119.038 120.400 0.131 0.000 2.538 9 D HA 0.172 4.812 4.640 0.000 0.000 0.231 9 D C 1.604 177.971 176.300 0.112 0.000 1.229 9 D CA 0.103 54.184 54.000 0.135 0.000 0.828 9 D CB -0.070 40.777 40.800 0.080 0.000 1.035 9 D HN 0.227 nan 8.370 nan 0.000 0.495 10 G N 0.286 109.126 108.800 0.067 0.000 2.572 10 G HA2 0.181 4.141 3.960 0.000 0.000 0.216 10 G HA3 0.181 4.141 3.960 0.000 0.000 0.216 10 G C -0.063 174.875 174.900 0.064 0.000 1.133 10 G CA 0.596 45.730 45.100 0.058 0.000 0.791 10 G HN 0.528 nan 8.290 nan 0.000 0.538 11 D N -3.686 116.748 120.400 0.057 0.000 2.792 11 D HA 0.225 4.865 4.640 0.000 0.000 0.335 11 D C 0.336 176.634 176.300 -0.003 0.000 1.353 11 D CA -0.155 53.871 54.000 0.042 0.000 0.839 11 D CB -0.011 40.846 40.800 0.094 0.000 1.396 11 D HN -0.137 nan 8.370 nan 0.000 0.479 12 T N -1.502 113.035 114.554 -0.027 0.000 3.086 12 T HA 0.111 4.461 4.350 0.000 0.000 0.250 12 T C 1.243 175.863 174.700 -0.134 0.000 1.074 12 T CA 0.011 62.054 62.100 -0.096 0.000 0.988 12 T CB 0.147 68.958 68.868 -0.095 0.000 0.988 12 T HN 0.228 nan 8.240 nan 0.000 0.530 13 V N 2.259 122.136 119.914 -0.061 0.000 3.620 13 V HA 0.206 4.326 4.120 0.000 0.000 0.286 13 V C -0.015 176.018 176.094 -0.102 0.000 1.288 13 V CA 0.670 62.925 62.300 -0.075 0.000 1.178 13 V CB -0.694 31.140 31.823 0.019 0.000 0.986 13 V HN 0.445 nan 8.190 nan 0.000 0.431 14 T N 0.676 115.161 114.554 -0.116 0.000 2.812 14 T HA 0.473 4.823 4.350 0.000 0.000 0.282 14 T C -0.830 173.812 174.700 -0.096 0.000 0.990 14 T CA -0.198 61.878 62.100 -0.039 0.000 0.960 14 T CB 1.258 70.170 68.868 0.073 0.000 0.948 14 T HN 0.028 nan 8.240 nan 0.000 0.438 15 F N 2.700 122.642 119.950 -0.012 0.000 2.375 15 F HA 0.487 5.014 4.527 0.000 0.000 0.333 15 F C 1.377 177.081 175.800 -0.160 0.000 1.104 15 F CA -0.614 57.328 58.000 -0.097 0.000 1.149 15 F CB 1.153 40.096 39.000 -0.094 0.000 1.190 15 F HN 0.583 nan 8.300 nan 0.000 0.533 16 S N 2.481 118.160 115.700 -0.035 0.000 2.645 16 S HA 0.375 4.845 4.470 0.000 0.000 0.266 16 S C -2.131 172.251 174.600 -0.364 0.000 1.258 16 S CA -1.179 56.791 58.200 -0.384 0.000 0.990 16 S CB 1.144 64.189 63.200 -0.257 0.000 0.967 16 S HN 0.381 nan 8.310 nan 0.000 0.556 17 P HA 0.068 nan 4.420 nan 0.000 0.242 17 P C 0.578 177.840 177.300 -0.063 0.000 1.198 17 P CA 0.575 63.558 63.100 -0.195 0.000 0.756 17 P CB -0.394 31.276 31.700 -0.050 0.000 0.911 18 I N -4.951 115.634 120.570 0.026 0.000 4.488 18 I HA -0.264 3.906 4.170 0.000 0.000 0.054 18 I C 1.544 177.692 176.117 0.051 0.000 0.609 18 I CA 1.325 62.642 61.300 0.028 0.000 1.027 18 I CB -2.627 35.387 38.000 0.022 0.000 0.922 18 I HN 0.267 nan 8.210 nan 0.000 0.162 19 G N 3.409 112.138 108.800 -0.117 0.000 2.352 19 G HA2 -0.354 3.606 3.960 0.000 0.000 0.295 19 G HA3 -0.354 3.606 3.960 0.000 0.000 0.295 19 G C 0.465 175.384 174.900 0.032 0.000 0.991 19 G CA 1.426 46.434 45.100 -0.153 0.000 0.796 19 G HN 0.688 nan 8.290 nan 0.000 0.511 20 R N -1.284 119.175 120.500 -0.068 0.000 2.674 20 R HA 0.738 5.078 4.340 0.000 0.000 0.266 20 R C 0.091 176.181 176.300 -0.350 0.000 1.016 20 R CA -0.860 55.081 56.100 -0.264 0.000 1.062 20 R CB 1.087 31.032 30.300 -0.591 0.000 1.142 20 R HN 0.149 nan 8.270 nan 0.000 0.517 21 L N 2.880 123.852 121.223 -0.419 0.000 2.384 21 L HA 0.282 4.622 4.340 0.000 0.000 0.261 21 L C 0.125 176.737 176.870 -0.430 0.000 1.024 21 L CA -0.353 54.249 54.840 -0.397 0.000 0.899 21 L CB 0.671 42.541 42.059 -0.315 0.000 1.243 21 L HN 0.638 nan 8.230 nan 0.000 0.449 22 F N 0.153 119.932 119.950 -0.285 0.000 2.095 22 F HA -0.216 4.311 4.527 0.000 0.000 0.298 22 F C 2.502 177.836 175.800 -0.776 0.000 1.104 22 F CA 1.225 58.876 58.000 -0.583 0.000 1.232 22 F CB -0.210 38.382 39.000 -0.681 0.000 0.987 22 F HN 0.520 nan 8.300 nan 0.000 0.475 23 Q N 0.251 119.874 119.800 -0.295 0.000 2.152 23 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 23 Q C 2.564 178.513 176.000 -0.084 0.000 0.985 23 Q CA 1.449 57.165 55.803 -0.145 0.000 0.863 23 Q CB -0.888 27.821 28.738 -0.048 0.000 0.904 23 Q HN 0.331 nan 8.270 nan 0.000 0.422 24 V N 0.690 120.530 119.914 -0.123 0.000 2.379 24 V HA -0.193 3.927 4.120 0.000 0.000 0.245 24 V C 2.104 178.173 176.094 -0.042 0.000 1.044 24 V CA 1.567 63.822 62.300 -0.074 0.000 1.036 24 V CB -0.429 31.333 31.823 -0.101 0.000 0.664 24 V HN 0.358 nan 8.190 nan 0.000 0.453 25 E N -0.624 119.524 120.200 -0.087 0.000 2.110 25 E HA -0.223 4.127 4.350 0.000 0.000 0.193 25 E C 2.227 178.924 176.600 0.162 0.000 0.988 25 E CA 1.556 57.960 56.400 0.007 0.000 0.804 25 E CB -0.183 29.517 29.700 0.001 0.000 0.745 25 E HN 0.634 nan 8.360 nan 0.000 0.458 26 Y N 0.381 120.738 120.300 0.095 0.000 2.200 26 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 26 Y C 2.394 178.320 175.900 0.044 0.000 1.137 26 Y CA 0.587 58.730 58.100 0.072 0.000 1.163 26 Y CB -1.153 37.347 38.460 0.067 0.000 0.988 26 Y HN 0.026 nan 8.280 nan 0.000 0.518 27 A N -0.012 122.922 122.820 0.191 0.000 1.883 27 A HA -0.182 4.138 4.320 0.000 0.000 0.217 27 A C 2.250 179.887 177.584 0.089 0.000 1.186 27 A CA 1.610 53.715 52.037 0.113 0.000 0.624 27 A CB -1.117 17.926 19.000 0.071 0.000 0.822 27 A HN 0.333 nan 8.150 nan 0.000 0.444 28 L N -0.281 120.986 121.223 0.073 0.000 2.129 28 L HA -0.185 4.155 4.340 0.000 0.000 0.212 28 L C 2.370 179.280 176.870 0.066 0.000 1.087 28 L CA 2.306 57.174 54.840 0.047 0.000 0.757 28 L CB -0.711 41.366 42.059 0.031 0.000 0.896 28 L HN 0.560 nan 8.230 nan 0.000 0.434 29 E N -0.476 119.784 120.200 0.100 0.000 2.110 29 E HA -0.167 4.183 4.350 0.000 0.000 0.193 29 E C 2.221 178.859 176.600 0.063 0.000 0.988 29 E CA 1.210 57.662 56.400 0.087 0.000 0.804 29 E CB -0.226 29.537 29.700 0.105 0.000 0.745 29 E HN 0.401 nan 8.360 nan 0.000 0.458 30 A N 0.156 123.015 122.820 0.066 0.000 2.032 30 A HA -0.192 4.128 4.320 0.000 0.000 0.221 30 A C 2.188 179.802 177.584 0.051 0.000 1.165 30 A CA 1.587 53.656 52.037 0.053 0.000 0.645 30 A CB -0.675 18.361 19.000 0.060 0.000 0.807 30 A HN 0.364 nan 8.150 nan 0.000 0.453 31 I N -1.155 119.446 120.570 0.052 0.000 2.233 31 I HA -0.168 4.002 4.170 0.000 0.000 0.243 31 I C 2.304 178.446 176.117 0.043 0.000 1.093 31 I CA 1.396 62.725 61.300 0.048 0.000 1.380 31 I CB -0.140 37.884 38.000 0.040 0.000 1.067 31 I HN 0.066 nan 8.210 nan 0.000 0.413 32 K N 0.462 120.886 120.400 0.041 0.000 2.152 32 K HA -0.229 4.091 4.320 0.000 0.000 0.206 32 K C 2.049 178.670 176.600 0.035 0.000 1.048 32 K CA 1.133 57.443 56.287 0.038 0.000 0.933 32 K CB -0.226 32.297 32.500 0.040 0.000 0.721 32 K HN 0.301 nan 8.250 nan 0.000 0.447 33 Q N -0.143 119.677 119.800 0.034 0.000 2.472 33 Q HA 0.027 4.367 4.340 0.000 0.000 0.208 33 Q C 0.545 176.562 176.000 0.029 0.000 0.958 33 Q CA 0.234 56.054 55.803 0.028 0.000 0.932 33 Q CB 0.174 28.927 28.738 0.024 0.000 1.007 33 Q HN 0.293 nan 8.270 nan 0.000 0.508 34 G N -0.034 108.787 108.800 0.035 0.000 2.580 34 G HA2 0.196 4.156 3.960 0.000 0.000 0.278 34 G HA3 0.196 4.156 3.960 0.000 0.000 0.278 34 G C -1.004 173.919 174.900 0.038 0.000 1.212 34 G CA -0.484 44.639 45.100 0.038 0.000 0.939 34 G HN 0.171 nan 8.290 nan 0.000 0.513 35 S N -1.173 114.552 115.700 0.042 0.000 2.545 35 S HA 0.217 4.687 4.470 0.000 0.000 0.275 35 S C 0.454 175.081 174.600 0.046 0.000 1.299 35 S CA -0.609 57.617 58.200 0.045 0.000 1.048 35 S CB 0.950 64.181 63.200 0.053 0.000 0.938 35 S HN 0.816 nan 8.310 nan 0.000 0.496 36 V N 5.122 125.061 119.914 0.042 0.000 2.788 36 V HA 0.387 4.507 4.120 0.000 0.000 0.307 36 V C 0.361 176.480 176.094 0.042 0.000 1.069 36 V CA 1.072 63.397 62.300 0.040 0.000 1.173 36 V CB 1.010 32.853 31.823 0.034 0.000 0.925 36 V HN 1.023 nan 8.190 nan 0.000 0.492 37 T N 5.070 119.650 114.554 0.044 0.000 2.993 37 T HA 0.600 4.950 4.350 0.000 0.000 0.312 37 T C -1.232 173.497 174.700 0.048 0.000 1.115 37 T CA -0.398 61.729 62.100 0.045 0.000 1.027 37 T CB 1.401 70.301 68.868 0.053 0.000 1.116 37 T HN 0.641 nan 8.240 nan 0.000 0.464 38 V N 2.891 122.832 119.914 0.045 0.000 2.815 38 V HA 0.960 5.080 4.120 0.000 0.000 0.314 38 V C 0.673 176.802 176.094 0.059 0.000 1.064 38 V CA -0.482 61.851 62.300 0.054 0.000 0.952 38 V CB 2.060 33.913 31.823 0.050 0.000 1.020 38 V HN 1.117 nan 8.190 nan 0.000 0.439 39 G N 2.907 111.750 108.800 0.073 0.000 2.682 39 G HA2 0.807 4.767 3.960 0.000 0.000 0.300 39 G HA3 0.807 4.767 3.960 0.000 0.000 0.300 39 G C -1.483 173.473 174.900 0.092 0.000 1.391 39 G CA -0.543 44.605 45.100 0.079 0.000 0.990 39 G HN 1.080 nan 8.290 nan 0.000 0.501 40 L N -0.292 120.988 121.223 0.096 0.000 2.710 40 L HA 0.978 5.318 4.340 0.000 0.000 0.260 40 L C -1.145 175.794 176.870 0.116 0.000 0.993 40 L CA -1.464 53.443 54.840 0.111 0.000 0.877 40 L CB 2.470 44.593 42.059 0.108 0.000 1.461 40 L HN 0.858 nan 8.230 nan 0.000 0.413 41 R N 0.464 121.046 120.500 0.136 0.000 2.707 41 R HA 0.807 5.147 4.340 0.000 0.000 0.272 41 R C -0.977 175.410 176.300 0.145 0.000 1.011 41 R CA -0.102 56.082 56.100 0.141 0.000 0.893 41 R CB 1.892 32.273 30.300 0.135 0.000 1.233 41 R HN 0.930 nan 8.270 nan 0.000 0.464 42 S N 0.587 116.372 115.700 0.141 0.000 2.638 42 S HA 0.328 4.798 4.470 0.000 0.000 0.256 42 S C 0.256 174.934 174.600 0.129 0.000 1.089 42 S CA -0.848 57.426 58.200 0.123 0.000 1.020 42 S CB 0.402 63.673 63.200 0.119 0.000 1.252 42 S HN 0.716 nan 8.310 nan 0.000 0.542 43 N N 0.912 119.684 118.700 0.120 0.000 2.325 43 N HA 0.095 4.835 4.740 0.000 0.000 0.182 43 N C 1.148 176.749 175.510 0.153 0.000 1.088 43 N CA 1.224 54.341 53.050 0.111 0.000 0.879 43 N CB 0.303 38.842 38.487 0.086 0.000 0.983 43 N HN 0.844 nan 8.380 nan 0.000 0.471 44 T N -3.006 111.637 114.554 0.148 0.000 2.969 44 T HA 0.200 4.550 4.350 0.000 0.000 0.250 44 T C 0.252 174.770 174.700 -0.304 0.000 1.021 44 T CA 0.256 62.364 62.100 0.013 0.000 1.003 44 T CB 0.323 69.241 68.868 0.084 0.000 1.040 44 T HN 0.020 nan 8.240 nan 0.000 0.492 45 H N 0.293 119.391 119.070 0.046 0.000 2.985 45 H HA 0.805 5.361 4.556 0.000 0.000 0.360 45 H C -1.067 174.313 175.328 0.086 0.000 1.221 45 H CA -0.652 55.417 56.048 0.036 0.000 1.121 45 H CB 1.834 31.596 29.762 -0.000 0.000 1.854 45 H HN 0.374 nan 8.280 nan 0.000 0.551 46 A N 1.330 124.279 122.820 0.215 0.000 2.356 46 A HA 0.695 5.015 4.320 0.000 0.000 0.310 46 A C -1.253 176.405 177.584 0.123 0.000 1.075 46 A CA -0.593 51.543 52.037 0.165 0.000 0.746 46 A CB 0.966 20.073 19.000 0.179 0.000 1.221 46 A HN 0.376 nan 8.150 nan 0.000 0.443 47 V N 2.827 122.795 119.914 0.091 0.000 2.769 47 V HA 0.574 4.694 4.120 0.000 0.000 0.312 47 V C -0.503 175.614 176.094 0.039 0.000 1.061 47 V CA -0.479 61.844 62.300 0.038 0.000 0.931 47 V CB 1.846 33.677 31.823 0.013 0.000 1.010 47 V HN 0.803 nan 8.190 nan 0.000 0.433 48 L N 3.917 125.143 121.223 0.005 0.000 2.385 48 L HA 0.744 5.084 4.340 0.000 0.000 0.273 48 L C -1.181 175.682 176.870 -0.011 0.000 0.990 48 L CA -0.711 54.143 54.840 0.023 0.000 0.821 48 L CB 2.224 44.317 42.059 0.056 0.000 1.279 48 L HN 0.381 nan 8.230 nan 0.000 0.412 49 V N 2.029 121.944 119.914 0.001 0.000 2.588 49 V HA 0.864 4.984 4.120 0.000 0.000 0.304 49 V C -0.315 175.784 176.094 0.008 0.000 1.042 49 V CA -0.528 61.763 62.300 -0.016 0.000 0.877 49 V CB 1.700 33.506 31.823 -0.028 0.000 0.996 49 V HN 0.834 nan 8.190 nan 0.000 0.425 50 A N 3.930 126.756 122.820 0.009 0.000 2.475 50 A HA 0.882 5.202 4.320 0.000 0.000 0.301 50 A C -1.468 176.133 177.584 0.028 0.000 1.059 50 A CA -0.642 51.411 52.037 0.027 0.000 0.710 50 A CB 1.750 20.774 19.000 0.040 0.000 1.288 50 A HN 0.865 nan 8.150 nan 0.000 0.408 51 L N 1.729 122.975 121.223 0.039 0.000 2.255 51 L HA 0.427 4.767 4.340 0.000 0.000 0.289 51 L C -0.029 176.891 176.870 0.084 0.000 1.046 51 L CA 0.115 54.985 54.840 0.050 0.000 0.816 51 L CB 0.401 42.488 42.059 0.047 0.000 1.197 51 L HN 0.634 nan 8.230 nan 0.000 0.427 52 K N 5.086 125.554 120.400 0.113 0.000 2.249 52 K HA 0.372 4.692 4.320 0.000 0.000 0.280 52 K C -0.358 176.434 176.600 0.319 0.000 1.033 52 K CA -0.509 55.894 56.287 0.194 0.000 0.946 52 K CB 1.216 33.843 32.500 0.211 0.000 1.005 52 K HN 0.536 nan 8.250 nan 0.000 0.469 53 R N 2.400 123.014 120.500 0.190 0.000 2.604 53 R HA 0.190 4.530 4.340 0.000 0.000 0.287 53 R C -0.587 175.619 176.300 -0.157 0.000 0.970 53 R CA -0.625 55.514 56.100 0.065 0.000 0.946 53 R CB 0.771 31.088 30.300 0.027 0.000 1.127 53 R HN 0.820 nan 8.270 nan 0.000 0.473 54 N N 2.152 120.599 118.700 -0.421 0.000 2.545 54 N HA 0.344 5.084 4.740 0.000 0.000 0.289 54 N C -0.528 174.809 175.510 -0.287 0.000 1.279 54 N CA -0.556 52.145 53.050 -0.582 0.000 0.824 54 N CB 1.652 39.372 38.487 -1.277 0.000 1.395 54 N HN 0.499 nan 8.380 nan 0.000 0.526 55 A N -0.013 122.676 122.820 -0.217 0.000 1.884 55 A HA 0.224 4.544 4.320 0.000 0.000 0.212 55 A C 0.073 177.595 177.584 -0.104 0.000 1.265 55 A CA 1.111 53.074 52.037 -0.123 0.000 0.626 55 A CB -0.540 18.410 19.000 -0.084 0.000 0.943 55 A HN 0.725 nan 8.150 nan 0.000 0.466 56 D N -2.364 117.976 120.400 -0.100 0.000 2.624 56 D HA 0.522 5.162 4.640 0.000 0.000 0.257 56 D C 0.053 176.309 176.300 -0.074 0.000 1.167 56 D CA -0.350 53.611 54.000 -0.065 0.000 1.086 56 D CB 0.591 41.367 40.800 -0.040 0.000 1.210 56 D HN 0.051 nan 8.370 nan 0.000 0.631 57 E N -0.726 119.456 120.200 -0.031 0.000 2.498 57 E HA 0.241 4.591 4.350 0.000 0.000 0.203 57 E C 0.509 177.117 176.600 0.012 0.000 1.013 57 E CA 0.173 56.572 56.400 -0.001 0.000 0.927 57 E CB 0.299 30.012 29.700 0.021 0.000 1.012 57 E HN 0.150 nan 8.360 nan 0.000 0.482 58 L N -0.408 120.812 121.223 -0.005 0.000 2.664 58 L HA 0.233 4.573 4.340 0.000 0.000 0.233 58 L C 0.970 177.840 176.870 -0.001 0.000 1.113 58 L CA 0.080 54.923 54.840 0.004 0.000 0.896 58 L CB 0.197 42.257 42.059 0.000 0.000 1.163 58 L HN -0.016 nan 8.230 nan 0.000 0.497 59 S N -1.450 114.234 115.700 -0.027 0.000 2.694 59 S HA 0.665 5.135 4.470 0.000 0.000 0.278 59 S C 0.427 175.012 174.600 -0.026 0.000 1.152 59 S CA -0.069 58.108 58.200 -0.038 0.000 1.010 59 S CB 1.344 64.497 63.200 -0.079 0.000 1.104 59 S HN 0.194 nan 8.310 nan 0.000 0.547 64 Q N 3.795 123.662 119.800 0.113 0.000 2.297 64 Q HA 0.252 4.592 4.340 0.000 0.000 0.267 64 Q C -0.369 175.690 176.000 0.097 0.000 1.006 64 Q CA -0.454 55.397 55.803 0.080 0.000 0.896 64 Q CB 0.615 29.381 28.738 0.047 0.000 1.186 64 Q HN 0.505 nan 8.270 nan 0.000 0.392 65 K N 3.324 123.771 120.400 0.078 0.000 2.401 65 K HA 0.089 4.409 4.320 0.000 0.000 0.278 65 K C -0.251 176.388 176.600 0.065 0.000 1.018 65 K CA -0.223 56.107 56.287 0.071 0.000 0.981 65 K CB 0.922 33.458 32.500 0.059 0.000 0.933 65 K HN 0.449 nan 8.250 nan 0.000 0.477 66 K N 2.606 123.045 120.400 0.065 0.000 2.380 66 K HA 0.241 4.561 4.320 0.000 0.000 0.198 66 K C 0.203 176.842 176.600 0.065 0.000 1.070 66 K CA 0.103 56.427 56.287 0.063 0.000 1.040 66 K CB 0.397 32.935 32.500 0.064 0.000 0.903 66 K HN 0.629 nan 8.250 nan 0.000 0.549 67 I N 1.798 122.411 120.570 0.071 0.000 2.433 67 I HA 0.399 4.569 4.170 0.000 0.000 0.292 67 I C -0.417 175.763 176.117 0.105 0.000 1.001 67 I CA -0.887 60.474 61.300 0.101 0.000 1.119 67 I CB 1.685 39.754 38.000 0.114 0.000 1.289 67 I HN -0.221 nan 8.210 nan 0.000 0.438 68 I N 5.331 125.955 120.570 0.090 0.000 2.545 68 I HA 0.343 4.513 4.170 0.000 0.000 0.292 68 I C -0.311 175.755 176.117 -0.084 0.000 1.040 68 I CA -0.779 60.536 61.300 0.026 0.000 1.068 68 I CB 2.235 40.222 38.000 -0.021 0.000 1.251 68 I HN 0.517 nan 8.210 nan 0.000 0.424 69 K N 4.423 124.761 120.400 -0.103 0.000 2.201 69 K HA 0.355 4.675 4.320 0.000 0.000 0.278 69 K C -0.098 176.299 176.600 -0.338 0.000 1.027 69 K CA -0.450 55.594 56.287 -0.406 0.000 0.909 69 K CB 1.323 33.777 32.500 -0.077 0.000 1.062 69 K HN 0.812 nan 8.250 nan 0.000 0.465 70 C N 2.772 121.793 119.300 -0.465 0.000 2.791 70 C HA 0.280 4.740 4.460 0.000 0.000 0.288 70 C C 0.363 175.208 174.990 -0.242 0.000 1.271 70 C CA -0.154 58.683 59.018 -0.302 0.000 1.726 70 C CB -0.451 27.102 27.740 -0.310 0.000 2.145 70 C HN 0.909 nan 8.230 nan 0.000 0.572 71 D N -1.308 118.922 120.400 -0.284 0.000 2.792 71 D HA 0.100 4.740 4.640 0.000 0.000 0.335 71 D C -0.009 176.242 176.300 -0.081 0.000 1.353 71 D CA -0.328 53.590 54.000 -0.136 0.000 0.839 71 D CB 0.599 41.335 40.800 -0.106 0.000 1.396 71 D HN -0.203 nan 8.370 nan 0.000 0.479 72 E N -0.627 119.622 120.200 0.082 0.000 2.347 72 E HA -0.116 4.234 4.350 0.000 0.000 0.196 72 E C 0.857 177.587 176.600 0.217 0.000 1.008 72 E CA 1.000 57.486 56.400 0.143 0.000 0.852 72 E CB -0.221 29.564 29.700 0.142 0.000 0.783 72 E HN 0.551 nan 8.360 nan 0.000 0.505 73 H N -2.646 116.463 119.070 0.065 0.000 2.784 73 H HA 0.498 5.054 4.556 0.000 0.000 0.273 73 H C 0.466 175.848 175.328 0.090 0.000 1.112 73 H CA -0.341 55.776 56.048 0.115 0.000 1.162 73 H CB 0.486 30.309 29.762 0.102 0.000 1.586 73 H HN -0.124 nan 8.280 nan 0.000 0.548 74 M N 0.965 120.282 119.600 -0.471 0.000 2.421 74 M HA 0.574 5.054 4.480 0.000 0.000 0.287 74 M C -1.600 174.204 176.300 -0.826 0.000 1.183 74 M CA -0.485 54.505 55.300 -0.515 0.000 0.916 74 M CB 2.448 34.658 32.600 -0.651 0.000 1.701 74 M HN 0.451 nan 8.290 nan 0.000 0.470 75 G N 3.226 111.542 108.800 -0.806 0.000 2.608 75 G HA2 0.746 4.706 3.960 0.000 0.000 0.291 75 G HA3 0.746 4.706 3.960 0.000 0.000 0.291 75 G C -2.198 172.532 174.900 -0.283 0.000 1.425 75 G CA -0.789 43.636 45.100 -1.125 0.000 0.787 75 G HN 1.030 nan 8.290 nan 0.000 0.484 76 L N -1.888 119.266 121.223 -0.114 0.000 2.630 76 L HA 0.975 5.315 4.340 0.000 0.000 0.258 76 L C -0.650 176.269 176.870 0.081 0.000 1.072 76 L CA -0.921 53.931 54.840 0.020 0.000 0.885 76 L CB 1.814 43.845 42.059 -0.046 0.000 1.502 76 L HN 0.971 nan 8.230 nan 0.000 0.406 77 S N 1.026 116.773 115.700 0.079 0.000 2.542 77 S HA 0.830 5.300 4.470 0.000 0.000 0.293 77 S C -0.687 173.954 174.600 0.069 0.000 1.089 77 S CA -0.721 57.526 58.200 0.078 0.000 0.961 77 S CB 1.906 65.154 63.200 0.081 0.000 1.062 77 S HN 0.947 nan 8.310 nan 0.000 0.483 78 L N -0.515 120.748 121.223 0.066 0.000 2.303 78 L HA 1.087 5.427 4.340 0.000 0.000 0.266 78 L C -0.583 176.330 176.870 0.071 0.000 1.011 78 L CA -1.195 53.688 54.840 0.071 0.000 0.818 78 L CB 1.687 43.784 42.059 0.063 0.000 1.326 78 L HN 1.008 nan 8.230 nan 0.000 0.435 79 A N 0.660 123.526 122.820 0.077 0.000 2.497 79 A HA 0.862 5.181 4.320 0.000 0.000 0.280 79 A C -0.032 177.594 177.584 0.071 0.000 1.065 79 A CA 0.276 52.354 52.037 0.067 0.000 0.781 79 A CB 0.497 19.535 19.000 0.063 0.000 1.289 79 A HN 1.888 nan 8.150 nan 0.000 0.415 80 G N 0.434 109.272 108.800 0.064 0.000 2.250 80 G HA2 0.152 4.112 3.960 0.000 0.000 0.196 80 G HA3 0.152 4.112 3.960 0.000 0.000 0.196 80 G C -0.730 174.209 174.900 0.064 0.000 1.308 80 G CA -0.526 44.614 45.100 0.066 0.000 1.207 80 G HN 1.178 nan 8.290 nan 0.000 0.505 81 L N 2.000 123.267 121.223 0.074 0.000 2.678 81 L HA 0.359 4.699 4.340 0.000 0.000 0.276 81 L C 2.249 179.161 176.870 0.070 0.000 1.142 81 L CA 0.343 55.225 54.840 0.069 0.000 0.961 81 L CB 0.552 42.658 42.059 0.078 0.000 1.291 81 L HN 0.947 nan 8.230 nan 0.000 0.476 82 A N 6.114 128.966 122.820 0.054 0.000 1.903 82 A HA -0.158 4.162 4.320 0.000 0.000 0.219 82 A C -0.226 177.389 177.584 0.052 0.000 1.191 82 A CA 1.695 53.762 52.037 0.049 0.000 0.638 82 A CB -1.372 17.651 19.000 0.039 0.000 0.823 82 A HN 0.622 nan 8.150 nan 0.000 0.451 83 P HA -0.136 nan 4.420 nan 0.000 0.214 83 P C 0.573 177.920 177.300 0.077 0.000 1.163 83 P CA 1.545 64.677 63.100 0.053 0.000 0.883 83 P CB -0.151 31.576 31.700 0.044 0.000 0.788 84 D N -0.798 119.668 120.400 0.111 0.000 2.158 84 D HA -0.156 4.484 4.640 0.000 0.000 0.197 84 D C 1.970 178.337 176.300 0.112 0.000 0.995 84 D CA 1.626 55.737 54.000 0.186 0.000 0.846 84 D CB -0.885 40.079 40.800 0.273 0.000 0.941 84 D HN 0.078 nan 8.370 nan 0.000 0.456 85 A N 0.572 123.436 122.820 0.074 0.000 1.933 85 A HA -0.187 4.133 4.320 0.000 0.000 0.218 85 A C 2.165 179.751 177.584 0.003 0.000 1.175 85 A CA 1.572 53.625 52.037 0.026 0.000 0.628 85 A CB -0.468 18.555 19.000 0.038 0.000 0.814 85 A HN 0.161 nan 8.150 nan 0.000 0.444 86 R N -0.429 120.086 120.500 0.025 0.000 2.075 86 R HA -0.067 4.273 4.340 0.000 0.000 0.232 86 R C 1.886 178.197 176.300 0.019 0.000 1.126 86 R CA 1.650 57.760 56.100 0.018 0.000 0.963 86 R CB -0.381 29.935 30.300 0.027 0.000 0.858 86 R HN 0.278 nan 8.270 nan 0.000 0.435 87 V N 1.480 121.420 119.914 0.042 0.000 2.261 87 V HA -0.261 3.859 4.120 0.000 0.000 0.246 87 V C 2.414 178.516 176.094 0.013 0.000 1.047 87 V CA 1.817 64.153 62.300 0.059 0.000 1.015 87 V CB -0.400 31.507 31.823 0.141 0.000 0.642 87 V HN 0.339 nan 8.190 nan 0.000 0.446 88 L N 0.702 121.879 121.223 -0.077 0.000 2.017 88 L HA -0.154 4.186 4.340 0.000 0.000 0.208 88 L C 2.747 179.558 176.870 -0.098 0.000 1.073 88 L CA 1.940 56.665 54.840 -0.191 0.000 0.745 88 L CB -0.834 40.983 42.059 -0.403 0.000 0.894 88 L HN 0.565 nan 8.230 nan 0.000 0.432 89 S N -0.797 114.848 115.700 -0.093 0.000 2.419 89 S HA -0.196 4.274 4.470 0.000 0.000 0.233 89 S C 1.798 176.358 174.600 -0.067 0.000 1.016 89 S CA 1.244 59.387 58.200 -0.094 0.000 0.974 89 S CB -0.499 62.651 63.200 -0.083 0.000 0.786 89 S HN 0.428 nan 8.310 nan 0.000 0.492 90 N N 0.277 118.962 118.700 -0.025 0.000 2.270 90 N HA -0.075 4.665 4.740 0.000 0.000 0.181 90 N C 1.529 177.039 175.510 -0.000 0.000 1.016 90 N CA 1.203 54.246 53.050 -0.011 0.000 0.870 90 N CB -0.292 38.203 38.487 0.014 0.000 0.979 90 N HN 0.687 nan 8.380 nan 0.000 0.431 91 Y N 0.860 121.104 120.300 -0.093 0.000 2.263 91 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 91 Y C 2.118 177.956 175.900 -0.104 0.000 1.130 91 Y CA 0.781 58.825 58.100 -0.093 0.000 1.179 91 Y CB -0.247 38.143 38.460 -0.117 0.000 0.998 91 Y HN -0.043 nan 8.280 nan 0.000 0.532 92 L N 0.978 122.113 121.223 -0.146 0.000 2.141 92 L HA -0.066 4.274 4.340 0.000 0.000 0.209 92 L C 2.226 178.964 176.870 -0.220 0.000 1.094 92 L CA 1.477 56.185 54.840 -0.221 0.000 0.763 92 L CB -0.728 41.238 42.059 -0.155 0.000 0.908 92 L HN 0.151 nan 8.230 nan 0.000 0.437 93 R N -1.119 119.280 120.500 -0.168 0.000 2.075 93 R HA -0.135 4.205 4.340 0.000 0.000 0.232 93 R C 2.192 178.419 176.300 -0.122 0.000 1.126 93 R CA 1.613 57.635 56.100 -0.131 0.000 0.963 93 R CB -0.296 29.948 30.300 -0.094 0.000 0.858 93 R HN 0.523 nan 8.270 nan 0.000 0.435 94 Q N 0.127 119.834 119.800 -0.155 0.000 2.061 94 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 94 Q C 2.205 178.122 176.000 -0.139 0.000 0.984 94 Q CA 1.158 56.880 55.803 -0.135 0.000 0.846 94 Q CB -0.037 28.602 28.738 -0.166 0.000 0.902 94 Q HN 0.267 nan 8.270 nan 0.000 0.421 95 Q N 0.107 119.730 119.800 -0.296 0.000 2.096 95 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 95 Q C 2.279 178.261 176.000 -0.030 0.000 0.982 95 Q CA 1.163 56.841 55.803 -0.209 0.000 0.850 95 Q CB -0.792 27.732 28.738 -0.356 0.000 0.901 95 Q HN 0.446 nan 8.270 nan 0.000 0.422 96 C N 0.763 120.029 119.300 -0.057 0.000 2.429 96 C HA -0.121 4.339 4.460 0.000 0.000 0.277 96 C C 2.560 177.580 174.990 0.050 0.000 1.262 96 C CA 0.728 59.756 59.018 0.017 0.000 1.733 96 C CB -1.335 26.398 27.740 -0.012 0.000 2.010 96 C HN 0.618 nan 8.230 nan 0.000 0.483 97 N N -1.072 117.644 118.700 0.026 0.000 2.084 97 N HA -0.206 4.534 4.740 0.000 0.000 0.190 97 N C 1.774 177.322 175.510 0.064 0.000 1.030 97 N CA 1.390 54.460 53.050 0.035 0.000 0.849 97 N CB -0.253 38.245 38.487 0.019 0.000 1.012 97 N HN 0.667 nan 8.380 nan 0.000 0.423 98 Y N 1.152 121.438 120.300 -0.024 0.000 2.181 98 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 98 Y C 2.760 178.701 175.900 0.067 0.000 1.146 98 Y CA 1.565 59.666 58.100 0.003 0.000 1.164 98 Y CB -0.594 37.861 38.460 -0.009 0.000 0.982 98 Y HN -0.030 nan 8.280 nan 0.000 0.515 99 S N -1.082 114.716 115.700 0.163 0.000 2.382 99 S HA -0.181 4.289 4.470 0.000 0.000 0.228 99 S C 2.162 176.804 174.600 0.069 0.000 1.027 99 S CA 1.675 59.967 58.200 0.154 0.000 0.991 99 S CB -0.498 62.778 63.200 0.126 0.000 0.823 99 S HN 0.582 nan 8.310 nan 0.000 0.469 100 S N 1.217 116.925 115.700 0.014 0.000 2.362 100 S HA 0.149 4.619 4.470 0.000 0.000 0.221 100 S C 1.785 176.344 174.600 -0.067 0.000 1.032 100 S CA 0.977 59.169 58.200 -0.013 0.000 0.973 100 S CB -0.384 62.813 63.200 -0.005 0.000 0.849 100 S HN 0.433 nan 8.310 nan 0.000 0.465 101 L N 1.024 122.178 121.223 -0.115 0.000 2.005 101 L HA -0.056 4.284 4.340 0.000 0.000 0.207 101 L C 2.330 179.043 176.870 -0.261 0.000 1.072 101 L CA 0.974 55.718 54.840 -0.159 0.000 0.744 101 L CB -0.646 41.326 42.059 -0.145 0.000 0.895 101 L HN 0.186 nan 8.230 nan 0.000 0.433 102 V N -1.365 118.279 119.914 -0.449 0.000 2.407 102 V HA -0.178 3.942 4.120 0.000 0.000 0.245 102 V C 1.612 177.266 176.094 -0.733 0.000 1.041 102 V CA 1.679 63.567 62.300 -0.688 0.000 1.040 102 V CB -0.331 30.817 31.823 -1.124 0.000 0.671 102 V HN 0.287 nan 8.190 nan 0.000 0.455 103 F N -0.963 118.867 119.950 -0.201 0.000 2.682 103 F HA 0.348 4.875 4.527 0.000 0.000 0.308 103 F C 1.124 176.870 175.800 -0.091 0.000 1.093 103 F CA 0.056 57.984 58.000 -0.119 0.000 1.244 103 F CB -0.354 38.590 39.000 -0.094 0.000 1.052 103 F HN 0.147 nan 8.300 nan 0.000 0.573 104 N N 1.911 120.634 118.700 0.038 0.000 2.714 104 N HA -0.261 4.479 4.740 0.000 0.000 0.253 104 N C -0.099 175.429 175.510 0.030 0.000 1.024 104 N CA 0.078 53.135 53.050 0.011 0.000 0.726 104 N CB -0.340 38.144 38.487 -0.004 0.000 0.908 104 N HN 0.392 nan 8.380 nan 0.000 0.542 105 R N 1.213 121.739 120.500 0.042 0.000 2.574 105 R HA 0.271 4.611 4.340 0.000 0.000 0.288 105 R C -0.998 175.283 176.300 -0.032 0.000 1.004 105 R CA -0.753 55.350 56.100 0.005 0.000 0.895 105 R CB 1.008 31.320 30.300 0.020 0.000 1.191 105 R HN 0.079 nan 8.270 nan 0.000 0.444 106 K N 3.271 123.607 120.400 -0.107 0.000 2.368 106 K HA 0.077 4.397 4.320 0.000 0.000 0.282 106 K C -0.176 176.367 176.600 -0.095 0.000 1.035 106 K CA -0.450 55.711 56.287 -0.211 0.000 0.973 106 K CB 0.655 32.844 32.500 -0.518 0.000 0.957 106 K HN 0.310 nan 8.250 nan 0.000 0.474 107 L N 3.230 124.484 121.223 0.052 0.000 2.462 107 L HA 0.076 4.416 4.340 0.000 0.000 0.272 107 L C -0.242 176.697 176.870 0.115 0.000 1.166 107 L CA 0.519 55.409 54.840 0.083 0.000 0.880 107 L CB 0.190 42.305 42.059 0.092 0.000 1.142 107 L HN 0.731 nan 8.230 nan 0.000 0.473 108 A N 4.829 127.652 122.820 0.006 0.000 2.440 108 A HA 0.307 4.627 4.320 0.000 0.000 0.251 108 A C 1.305 178.834 177.584 -0.092 0.000 1.089 108 A CA -0.073 51.934 52.037 -0.050 0.000 0.779 108 A CB 0.386 19.329 19.000 -0.095 0.000 1.022 108 A HN 0.798 nan 8.150 nan 0.000 0.492 109 V N 2.192 122.008 119.914 -0.164 0.000 2.282 109 V HA -0.293 3.827 4.120 0.000 0.000 0.249 109 V C 2.505 178.448 176.094 -0.251 0.000 1.057 109 V CA 2.643 64.821 62.300 -0.204 0.000 1.032 109 V CB -0.976 30.697 31.823 -0.249 0.000 0.645 109 V HN 1.125 nan 8.190 nan 0.000 0.447 110 E N 0.234 120.231 120.200 -0.338 0.000 2.118 110 E HA -0.305 4.045 4.350 0.000 0.000 0.195 110 E C 2.281 178.664 176.600 -0.362 0.000 0.992 110 E CA 1.668 57.866 56.400 -0.337 0.000 0.804 110 E CB -0.112 29.427 29.700 -0.268 0.000 0.741 110 E HN 0.495 nan 8.360 nan 0.000 0.458 111 R N 0.348 120.758 120.500 -0.150 0.000 2.073 111 R HA -0.014 4.326 4.340 0.000 0.000 0.229 111 R C 2.171 178.454 176.300 -0.028 0.000 1.120 111 R CA 1.563 57.668 56.100 0.009 0.000 0.967 111 R CB -0.624 29.687 30.300 0.018 0.000 0.862 111 R HN 0.225 nan 8.270 nan 0.000 0.436 112 A N 0.001 122.774 122.820 -0.077 0.000 1.908 112 A HA -0.096 4.224 4.320 0.000 0.000 0.218 112 A C 2.398 179.935 177.584 -0.078 0.000 1.181 112 A CA 1.842 53.835 52.037 -0.073 0.000 0.627 112 A CB -1.575 17.361 19.000 -0.106 0.000 0.818 112 A HN 0.567 nan 8.150 nan 0.000 0.445 113 G N -1.218 107.493 108.800 -0.149 0.000 2.440 113 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 113 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 113 G C 1.489 176.339 174.900 -0.083 0.000 1.154 113 G CA 1.222 46.234 45.100 -0.146 0.000 0.767 113 G HN 0.671 nan 8.290 nan 0.000 0.552 114 H N 0.455 119.528 119.070 0.005 0.000 2.321 114 H HA 0.043 4.599 4.556 0.000 0.000 0.300 114 H C 2.807 178.154 175.328 0.031 0.000 1.087 114 H CA 1.083 57.141 56.048 0.017 0.000 1.319 114 H CB -0.568 29.194 29.762 0.001 0.000 1.379 114 H HN 0.271 nan 8.280 nan 0.000 0.501 115 L N 0.235 121.557 121.223 0.165 0.000 2.012 115 L HA -0.205 4.135 4.340 0.000 0.000 0.210 115 L C 2.793 179.734 176.870 0.119 0.000 1.073 115 L CA 0.947 55.884 54.840 0.163 0.000 0.748 115 L CB -0.648 41.523 42.059 0.187 0.000 0.891 115 L HN 0.142 nan 8.230 nan 0.000 0.431 116 L N -0.718 120.535 121.223 0.049 0.000 1.989 116 L HA -0.336 4.004 4.340 0.000 0.000 0.211 116 L C 3.002 179.879 176.870 0.012 0.000 1.071 116 L CA 1.652 56.418 54.840 -0.125 0.000 0.749 116 L CB -0.728 41.140 42.059 -0.318 0.000 0.890 116 L HN 0.549 nan 8.230 nan 0.000 0.431 117 C N 0.729 120.116 119.300 0.145 0.000 2.367 117 C HA -0.252 4.208 4.460 0.000 0.000 0.276 117 C C 2.480 177.545 174.990 0.125 0.000 1.195 117 C CA 1.686 60.825 59.018 0.201 0.000 1.756 117 C CB -0.877 26.963 27.740 0.167 0.000 2.046 117 C HN 0.560 nan 8.230 nan 0.000 0.453 118 D N -0.006 120.445 120.400 0.085 0.000 2.218 118 D HA -0.128 4.512 4.640 0.000 0.000 0.204 118 D C 2.203 178.509 176.300 0.009 0.000 0.976 118 D CA 1.189 55.218 54.000 0.048 0.000 0.853 118 D CB -0.503 40.324 40.800 0.044 0.000 0.939 118 D HN 0.693 nan 8.370 nan 0.000 0.481 119 K N 0.589 120.957 120.400 -0.053 0.000 2.044 119 K HA -0.001 4.319 4.320 0.000 0.000 0.204 119 K C 2.050 178.657 176.600 0.012 0.000 1.049 119 K CA 0.907 57.106 56.287 -0.146 0.000 0.945 119 K CB 0.064 32.271 32.500 -0.487 0.000 0.724 119 K HN -0.018 nan 8.250 nan 0.000 0.440 120 A N 1.421 124.285 122.820 0.073 0.000 1.908 120 A HA -0.219 4.101 4.320 0.000 0.000 0.218 120 A C 2.118 179.819 177.584 0.195 0.000 1.181 120 A CA 1.478 53.672 52.037 0.262 0.000 0.627 120 A CB -0.696 18.536 19.000 0.387 0.000 0.818 120 A HN 0.431 nan 8.150 nan 0.000 0.445 121 Q N 0.265 120.132 119.800 0.112 0.000 2.234 121 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 121 Q C 1.760 177.784 176.000 0.040 0.000 0.980 121 Q CA 1.866 57.706 55.803 0.061 0.000 0.869 121 Q CB -0.211 28.554 28.738 0.045 0.000 0.912 121 Q HN 0.745 nan 8.270 nan 0.000 0.436 122 K N 0.016 120.442 120.400 0.043 0.000 2.209 122 K HA -0.086 4.234 4.320 0.000 0.000 0.204 122 K C 1.166 177.769 176.600 0.006 0.000 1.048 122 K CA 1.237 57.535 56.287 0.020 0.000 0.940 122 K CB -0.092 32.415 32.500 0.012 0.000 0.729 122 K HN 0.355 nan 8.250 nan 0.000 0.451 123 N N 0.479 119.190 118.700 0.018 0.000 2.322 123 N HA -0.029 4.711 4.740 0.000 0.000 0.216 123 N C 0.393 175.877 175.510 -0.044 0.000 1.144 123 N CA 0.416 53.443 53.050 -0.039 0.000 0.830 123 N CB 0.526 38.947 38.487 -0.110 0.000 1.034 123 N HN 0.183 nan 8.380 nan 0.000 0.484 124 T N -3.765 110.770 114.554 -0.032 0.000 3.144 124 T HA 0.115 4.465 4.350 0.000 0.000 0.290 124 T C 0.924 175.572 174.700 -0.088 0.000 0.966 124 T CA -0.301 61.761 62.100 -0.063 0.000 0.907 124 T CB 0.539 69.373 68.868 -0.056 0.000 1.152 124 T HN 0.017 nan 8.240 nan 0.000 0.532 125 Q N 0.231 119.997 119.800 -0.056 0.000 2.126 125 Q HA 0.402 4.742 4.340 0.000 0.000 0.233 125 Q C -0.634 175.353 176.000 -0.022 0.000 0.788 125 Q CA -0.101 55.669 55.803 -0.055 0.000 0.968 125 Q CB 1.180 29.900 28.738 -0.031 0.000 1.163 125 Q HN 0.384 nan 8.270 nan 0.000 0.471 126 S N 0.359 116.055 115.700 -0.006 0.000 2.482 126 S HA 0.302 4.772 4.470 0.000 0.000 0.303 126 S C -1.186 173.454 174.600 0.067 0.000 1.091 126 S CA -0.587 57.632 58.200 0.031 0.000 1.057 126 S CB 0.932 64.142 63.200 0.017 0.000 1.031 126 S HN 0.282 nan 8.310 nan 0.000 0.485 127 Y N 2.293 122.568 120.300 -0.042 0.000 2.683 127 Y HA 0.340 4.890 4.550 0.000 0.000 0.340 127 Y C 1.400 177.276 175.900 -0.039 0.000 1.245 127 Y CA 1.738 59.814 58.100 -0.039 0.000 1.485 127 Y CB -0.092 38.350 38.460 -0.029 0.000 1.328 127 Y HN 0.966 nan 8.280 nan 0.000 0.603 128 G N 2.623 111.083 108.800 -0.566 0.000 2.527 128 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 128 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 128 G C 0.704 175.449 174.900 -0.257 0.000 1.177 128 G CA 0.110 44.913 45.100 -0.495 0.000 0.695 128 G HN 1.313 nan 8.290 nan 0.000 0.517 129 G N 0.465 109.164 108.800 -0.168 0.000 2.684 129 G HA2 0.612 4.572 3.960 0.000 0.000 0.255 129 G HA3 0.612 4.572 3.960 0.000 0.000 0.255 129 G C 0.155 174.969 174.900 -0.144 0.000 1.219 129 G CA 0.539 45.550 45.100 -0.148 0.000 0.901 129 G HN 1.368 nan 8.290 nan 0.000 0.548 130 R N -0.173 120.224 120.500 -0.171 0.000 2.725 130 R HA 0.555 4.895 4.340 0.000 0.000 0.277 130 R C -3.171 173.013 176.300 -0.194 0.000 0.987 130 R CA -1.651 54.361 56.100 -0.147 0.000 0.901 130 R CB 1.605 31.828 30.300 -0.129 0.000 1.207 130 R HN 0.250 nan 8.270 nan 0.000 0.463 131 P HA 0.035 nan 4.420 nan 0.000 0.270 131 P C -1.153 176.095 177.300 -0.088 0.000 1.223 131 P CA -0.122 62.938 63.100 -0.067 0.000 0.785 131 P CB 0.230 31.926 31.700 -0.006 0.000 0.923 132 Y N -0.290 120.035 120.300 0.043 0.000 2.346 132 Y HA 0.390 4.940 4.550 -0.000 0.000 0.330 132 Y C 1.769 177.707 175.900 0.063 0.000 1.178 132 Y CA 0.403 58.544 58.100 0.068 0.000 1.331 132 Y CB 0.283 38.824 38.460 0.135 0.000 1.253 132 Y HN 0.389 nan 8.280 nan 0.000 0.529 133 G N 2.168 111.085 108.800 0.195 0.000 4.420 133 G HA2 0.427 4.387 3.960 0.000 0.000 0.299 133 G HA3 0.427 4.387 3.960 0.000 0.000 0.299 133 G C -1.319 173.664 174.900 0.138 0.000 1.343 133 G CA -0.136 45.044 45.100 0.132 0.000 1.272 133 G HN 0.489 nan 8.290 nan 0.000 0.610 134 V N -0.153 119.869 119.914 0.179 0.000 3.012 134 V HA 0.869 4.989 4.120 0.000 0.000 0.307 134 V C -0.012 176.191 176.094 0.182 0.000 1.166 134 V CA -0.273 62.125 62.300 0.164 0.000 0.974 134 V CB 2.189 34.116 31.823 0.173 0.000 1.040 134 V HN 0.445 nan 8.190 nan 0.000 0.428 135 G N 4.728 113.611 108.800 0.138 0.000 2.410 135 G HA2 0.745 4.705 3.960 0.000 0.000 0.330 135 G HA3 0.745 4.705 3.960 0.000 0.000 0.330 135 G C -1.479 173.543 174.900 0.204 0.000 1.142 135 G CA -0.662 44.518 45.100 0.133 0.000 0.902 135 G HN 0.810 nan 8.290 nan 0.000 0.491 136 L N 0.837 122.229 121.223 0.281 0.000 2.422 136 L HA 0.481 4.821 4.340 0.000 0.000 0.264 136 L C -0.684 176.281 176.870 0.158 0.000 0.984 136 L CA -0.733 54.230 54.840 0.204 0.000 0.819 136 L CB 2.505 44.665 42.059 0.169 0.000 1.330 136 L HN 0.216 nan 8.230 nan 0.000 0.410 137 L N 4.220 125.504 121.223 0.102 0.000 2.294 137 L HA 0.551 4.891 4.340 0.000 0.000 0.283 137 L C -0.832 176.081 176.870 0.071 0.000 1.015 137 L CA -0.452 54.442 54.840 0.088 0.000 0.831 137 L CB 1.799 43.909 42.059 0.084 0.000 1.217 137 L HN 0.462 nan 8.230 nan 0.000 0.420 138 I N 5.071 125.674 120.570 0.056 0.000 2.354 138 I HA 0.438 4.608 4.170 0.000 0.000 0.292 138 I C 0.051 176.205 176.117 0.061 0.000 0.989 138 I CA -0.317 60.998 61.300 0.026 0.000 1.188 138 I CB 1.616 39.600 38.000 -0.027 0.000 1.342 138 I HN 0.444 nan 8.210 nan 0.000 0.457 139 I N 2.374 123.001 120.570 0.095 0.000 2.646 139 I HA 1.061 5.231 4.170 0.000 0.000 0.299 139 I C -0.196 176.012 176.117 0.150 0.000 1.036 139 I CA -0.453 60.936 61.300 0.148 0.000 1.074 139 I CB 2.258 40.374 38.000 0.193 0.000 1.258 139 I HN 0.634 nan 8.210 nan 0.000 0.430 140 G N 3.097 112.009 108.800 0.186 0.000 2.616 140 G HA2 0.421 4.381 3.960 0.000 0.000 0.294 140 G HA3 0.421 4.381 3.960 0.000 0.000 0.294 140 G C -2.664 172.421 174.900 0.309 0.000 1.489 140 G CA -0.583 44.634 45.100 0.194 0.000 0.836 140 G HN 0.674 nan 8.290 nan 0.000 0.527 141 Y N 2.269 122.689 120.300 0.200 0.000 2.334 141 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 141 Y C -0.299 175.734 175.900 0.222 0.000 0.960 141 Y CA -0.610 57.596 58.100 0.176 0.000 1.164 141 Y CB 1.269 39.780 38.460 0.085 0.000 1.155 141 Y HN 0.832 nan 8.280 nan 0.000 0.478 142 D N 2.331 122.674 120.400 -0.095 0.000 2.758 142 D HA 0.252 4.892 4.640 0.000 0.000 0.262 142 D C 0.513 176.693 176.300 -0.199 0.000 1.113 142 D CA -0.614 53.350 54.000 -0.060 0.000 1.114 142 D CB 0.681 41.492 40.800 0.018 0.000 1.363 142 D HN 0.290 nan 8.370 nan 0.000 0.617 143 K N -0.818 119.516 120.400 -0.110 0.000 2.362 143 K HA -0.068 4.252 4.320 0.000 0.000 0.202 143 K C 0.934 177.478 176.600 -0.094 0.000 1.045 143 K CA 1.507 57.738 56.287 -0.094 0.000 0.936 143 K CB -0.261 32.202 32.500 -0.062 0.000 0.747 143 K HN 0.509 nan 8.250 nan 0.000 0.467 144 S N -0.919 114.748 115.700 -0.056 0.000 2.588 144 S HA 0.365 4.835 4.470 0.000 0.000 0.245 144 S C 0.606 175.125 174.600 -0.134 0.000 1.021 144 S CA -0.096 58.093 58.200 -0.018 0.000 1.006 144 S CB 0.758 64.010 63.200 0.087 0.000 0.830 144 S HN 0.441 nan 8.310 nan 0.000 0.468 145 G N 1.214 109.759 108.800 -0.425 0.000 2.482 145 G HA2 0.246 4.206 3.960 0.000 0.000 0.214 145 G HA3 0.246 4.206 3.960 0.000 0.000 0.214 145 G C -0.107 174.315 174.900 -0.797 0.000 1.271 145 G CA -0.476 44.181 45.100 -0.738 0.000 0.944 145 G HN 1.380 nan 8.290 nan 0.000 0.568 146 A N 0.314 122.926 122.820 -0.347 0.000 2.327 146 A HA 0.774 5.094 4.320 0.000 0.000 0.283 146 A C 0.055 177.378 177.584 -0.435 0.000 1.127 146 A CA 0.084 52.085 52.037 -0.060 0.000 0.810 146 A CB 0.427 19.536 19.000 0.183 0.000 1.066 146 A HN 1.049 nan 8.150 nan 0.000 0.492 147 H N 0.338 119.448 119.070 0.066 0.000 2.980 147 H HA 0.617 5.173 4.556 0.000 0.000 0.367 147 H C -1.754 173.599 175.328 0.041 0.000 1.206 147 H CA -0.602 55.459 56.048 0.022 0.000 1.126 147 H CB 1.856 31.607 29.762 -0.018 0.000 1.838 147 H HN 0.576 nan 8.280 nan 0.000 0.552 148 L N 2.327 123.636 121.223 0.144 0.000 2.470 148 L HA 0.432 4.772 4.340 0.000 0.000 0.268 148 L C -2.016 174.891 176.870 0.061 0.000 0.964 148 L CA -0.507 54.392 54.840 0.097 0.000 0.839 148 L CB 1.485 43.596 42.059 0.087 0.000 1.276 148 L HN 0.337 nan 8.230 nan 0.000 0.403 149 L N 3.612 124.867 121.223 0.052 0.000 2.354 149 L HA 0.631 4.971 4.340 0.000 0.000 0.269 149 L C -0.459 176.447 176.870 0.060 0.000 1.005 149 L CA -0.236 54.624 54.840 0.035 0.000 0.819 149 L CB 2.005 44.069 42.059 0.009 0.000 1.311 149 L HN 0.703 nan 8.230 nan 0.000 0.423 150 E N 1.891 122.128 120.200 0.061 0.000 2.165 150 E HA 0.318 4.668 4.350 0.000 0.000 0.266 150 E C -1.817 174.847 176.600 0.107 0.000 0.889 150 E CA -0.591 55.855 56.400 0.077 0.000 0.756 150 E CB 1.271 30.997 29.700 0.043 0.000 1.131 150 E HN 0.393 nan 8.360 nan 0.000 0.411 151 F N 4.369 124.311 119.950 -0.012 0.000 2.427 151 F HA 0.373 4.900 4.527 0.000 0.000 0.346 151 F C -0.844 174.951 175.800 -0.008 0.000 1.120 151 F CA -0.467 57.520 58.000 -0.021 0.000 1.033 151 F CB 1.124 40.101 39.000 -0.039 0.000 1.126 151 F HN 0.316 nan 8.300 nan 0.000 0.462 152 Q N 7.341 126.610 119.800 -0.886 0.000 2.337 152 Q HA 0.316 4.656 4.340 0.000 0.000 0.266 152 Q C -2.087 173.316 176.000 -0.995 0.000 1.023 152 Q CA -2.260 53.114 55.803 -0.715 0.000 0.829 152 Q CB 1.813 30.360 28.738 -0.317 0.000 1.306 152 Q HN 0.417 nan 8.270 nan 0.000 0.449 153 P HA -0.199 nan 4.420 nan 0.000 0.219 153 P C 1.055 178.269 177.300 -0.144 0.000 1.144 153 P CA 1.548 64.496 63.100 -0.253 0.000 0.806 153 P CB 0.324 32.004 31.700 -0.034 0.000 0.771 154 S N -2.397 113.193 115.700 -0.184 0.000 2.453 154 S HA 0.089 4.559 4.470 0.000 0.000 0.231 154 S C 1.819 176.368 174.600 -0.085 0.000 1.005 154 S CA 1.038 59.175 58.200 -0.105 0.000 0.949 154 S CB -1.053 62.087 63.200 -0.099 0.000 0.774 154 S HN 0.303 nan 8.310 nan 0.000 0.510 155 G N 1.155 109.862 108.800 -0.156 0.000 2.231 155 G HA2 -0.194 3.766 3.960 0.000 0.000 0.206 155 G HA3 -0.194 3.766 3.960 0.000 0.000 0.206 155 G C -0.255 174.622 174.900 -0.039 0.000 0.996 155 G CA -0.291 44.786 45.100 -0.038 0.000 0.645 155 G HN 0.459 nan 8.290 nan 0.000 0.498 156 N N 1.239 119.878 118.700 -0.102 0.000 2.427 156 N HA 0.371 5.111 4.740 0.000 0.000 0.269 156 N C -0.096 175.381 175.510 -0.056 0.000 1.235 156 N CA 0.563 53.578 53.050 -0.058 0.000 0.934 156 N CB 1.742 40.190 38.487 -0.064 0.000 1.121 156 N HN 0.226 nan 8.380 nan 0.000 0.480 157 V N 2.338 122.267 119.914 0.025 0.000 2.459 157 V HA 0.467 4.587 4.120 0.000 0.000 0.295 157 V C 0.339 176.444 176.094 0.018 0.000 1.029 157 V CA -0.504 61.832 62.300 0.059 0.000 0.874 157 V CB 1.970 33.863 31.823 0.116 0.000 0.985 157 V HN 0.543 nan 8.190 nan 0.000 0.438 158 T N 3.368 117.929 114.554 0.012 0.000 2.893 158 T HA 0.414 4.764 4.350 0.000 0.000 0.293 158 T C -0.743 173.949 174.700 -0.012 0.000 1.027 158 T CA -0.555 61.542 62.100 -0.005 0.000 0.988 158 T CB 2.121 70.987 68.868 -0.003 0.000 1.043 158 T HN 0.792 nan 8.240 nan 0.000 0.461 159 E N 2.644 122.825 120.200 -0.032 0.000 2.174 159 E HA 0.611 4.961 4.350 0.000 0.000 0.282 159 E C -1.124 175.430 176.600 -0.077 0.000 0.992 159 E CA -0.491 55.883 56.400 -0.043 0.000 0.803 159 E CB 0.520 30.192 29.700 -0.048 0.000 1.090 159 E HN 0.439 nan 8.360 nan 0.000 0.396 160 L N 3.148 124.329 121.223 -0.070 0.000 2.277 160 L HA 0.339 4.679 4.340 0.000 0.000 0.254 160 L C -0.081 176.728 176.870 -0.101 0.000 1.044 160 L CA -0.956 53.831 54.840 -0.087 0.000 0.842 160 L CB 0.758 42.824 42.059 0.013 0.000 1.422 160 L HN 0.606 nan 8.230 nan 0.000 0.422 161 Y N 0.097 120.418 120.300 0.035 0.000 2.365 161 Y HA 0.346 4.896 4.550 0.000 0.000 0.293 161 Y C 1.196 177.120 175.900 0.040 0.000 1.119 161 Y CA 0.623 58.742 58.100 0.031 0.000 1.203 161 Y CB 0.426 38.897 38.460 0.019 0.000 1.026 161 Y HN 0.606 nan 8.280 nan 0.000 0.549 162 G N -2.063 106.854 108.800 0.195 0.000 2.576 162 G HA2 0.486 4.446 3.960 0.000 0.000 0.290 162 G HA3 0.486 4.446 3.960 0.000 0.000 0.290 162 G C -1.266 173.699 174.900 0.108 0.000 1.442 162 G CA -0.025 45.157 45.100 0.137 0.000 0.792 162 G HN -0.077 nan 8.290 nan 0.000 0.491 163 T N -1.926 112.685 114.554 0.095 0.000 2.632 163 T HA 0.781 5.131 4.350 0.000 0.000 0.290 163 T C -1.698 173.048 174.700 0.078 0.000 1.899 163 T CA 0.765 62.914 62.100 0.081 0.000 0.946 163 T CB 0.894 69.802 68.868 0.067 0.000 2.024 163 T HN 2.446 nan 8.240 nan 0.000 0.471 164 A N 1.034 123.895 122.820 0.067 0.000 2.604 164 A HA 0.844 5.164 4.320 0.000 0.000 0.295 164 A C -1.424 176.192 177.584 0.053 0.000 1.067 164 A CA -0.599 51.475 52.037 0.062 0.000 0.683 164 A CB 0.999 20.037 19.000 0.064 0.000 1.281 164 A HN 1.369 nan 8.150 nan 0.000 0.407 165 I N -1.383 119.217 120.570 0.051 0.000 2.969 165 I HA 0.975 5.145 4.170 0.000 0.000 0.307 165 I C 0.284 176.428 176.117 0.045 0.000 1.149 165 I CA -0.408 60.919 61.300 0.046 0.000 1.008 165 I CB 2.112 40.140 38.000 0.046 0.000 1.232 165 I HN 2.087 nan 8.210 nan 0.000 0.435 166 G N 2.022 110.847 108.800 0.042 0.000 2.409 166 G HA2 0.367 4.327 3.960 0.000 0.000 0.421 166 G HA3 0.367 4.327 3.960 0.000 0.000 0.421 166 G C -0.752 174.170 174.900 0.037 0.000 1.259 166 G CA -0.379 44.746 45.100 0.041 0.000 1.011 166 G HN 1.470 nan 8.290 nan 0.000 0.497 167 A N -0.361 122.480 122.820 0.035 0.000 2.450 167 A HA 0.693 5.013 4.320 0.000 0.000 0.255 167 A C 1.440 179.042 177.584 0.031 0.000 1.096 167 A CA 1.320 53.376 52.037 0.031 0.000 0.778 167 A CB -0.218 18.799 19.000 0.029 0.000 1.031 167 A HN 1.944 nan 8.150 nan 0.000 0.494 168 R N 0.680 121.198 120.500 0.030 0.000 4.000 168 R HA -0.246 4.094 4.340 0.000 0.000 0.362 168 R C 1.607 177.926 176.300 0.032 0.000 1.183 168 R CA 1.151 57.268 56.100 0.029 0.000 1.011 168 R CB -2.555 27.760 30.300 0.025 0.000 1.501 168 R HN 1.098 nan 8.270 nan 0.000 0.553 169 S N 0.190 115.911 115.700 0.035 0.000 2.383 169 S HA -0.310 4.160 4.470 0.000 0.000 0.229 169 S C 1.751 176.379 174.600 0.046 0.000 1.030 169 S CA 1.419 59.644 58.200 0.041 0.000 1.002 169 S CB -0.131 63.094 63.200 0.042 0.000 0.829 169 S HN 0.413 nan 8.310 nan 0.000 0.467 170 Q N 2.296 122.121 119.800 0.043 0.000 2.325 170 Q HA -0.018 4.322 4.340 0.000 0.000 0.211 170 Q C 1.881 177.913 176.000 0.054 0.000 0.988 170 Q CA 1.813 57.644 55.803 0.046 0.000 0.887 170 Q CB -1.370 27.392 28.738 0.039 0.000 0.915 170 Q HN 0.662 nan 8.270 nan 0.000 0.440 171 G N -0.156 108.674 108.800 0.050 0.000 2.484 171 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 171 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 171 G C 1.463 176.414 174.900 0.085 0.000 1.219 171 G CA 1.330 46.463 45.100 0.056 0.000 0.791 171 G HN 0.554 nan 8.290 nan 0.000 0.550 172 A N 0.599 123.465 122.820 0.077 0.000 1.908 172 A HA -0.084 4.236 4.320 0.000 0.000 0.218 172 A C 2.240 179.923 177.584 0.164 0.000 1.181 172 A CA 2.309 54.417 52.037 0.118 0.000 0.627 172 A CB -0.536 18.509 19.000 0.075 0.000 0.818 172 A HN 0.414 nan 8.150 nan 0.000 0.445 173 K N -1.068 119.397 120.400 0.109 0.000 2.160 173 K HA -0.160 4.160 4.320 0.000 0.000 0.206 173 K C 1.947 178.600 176.600 0.088 0.000 1.047 173 K CA 1.895 58.239 56.287 0.094 0.000 0.930 173 K CB -0.241 32.300 32.500 0.069 0.000 0.720 173 K HN 0.522 nan 8.250 nan 0.000 0.450 174 T N -0.382 114.229 114.554 0.095 0.000 2.770 174 T HA -0.144 4.206 4.350 0.000 0.000 0.263 174 T C 1.359 176.107 174.700 0.079 0.000 1.039 174 T CA 1.228 63.373 62.100 0.075 0.000 1.142 174 T CB -0.423 68.490 68.868 0.074 0.000 0.868 174 T HN 0.365 nan 8.240 nan 0.000 0.435 175 Y N 1.976 122.288 120.300 0.019 0.000 2.128 175 Y HA -0.136 4.414 4.550 0.000 0.000 0.284 175 Y C 1.948 177.858 175.900 0.016 0.000 1.154 175 Y CA 1.248 59.357 58.100 0.016 0.000 1.149 175 Y CB -0.567 37.903 38.460 0.016 0.000 0.976 175 Y HN 0.114 nan 8.280 nan 0.000 0.505 176 L N 0.111 121.344 121.223 0.017 0.000 1.994 176 L HA -0.220 4.120 4.340 0.000 0.000 0.208 176 L C 2.545 179.351 176.870 -0.107 0.000 1.071 176 L CA 1.957 56.759 54.840 -0.064 0.000 0.745 176 L CB -0.721 41.394 42.059 0.093 0.000 0.892 176 L HN 0.246 nan 8.230 nan 0.000 0.431 177 E N -0.327 119.852 120.200 -0.035 0.000 2.273 177 E HA -0.250 4.100 4.350 0.000 0.000 0.198 177 E C 2.354 178.909 176.600 -0.076 0.000 1.002 177 E CA 0.834 57.217 56.400 -0.028 0.000 0.828 177 E CB 0.169 29.873 29.700 0.006 0.000 0.747 177 E HN 0.192 nan 8.360 nan 0.000 0.491 178 R N -0.614 119.806 120.500 -0.134 0.000 2.075 178 R HA 0.012 4.352 4.340 0.000 0.000 0.220 178 R C 1.901 178.069 176.300 -0.220 0.000 1.118 178 R CA 1.481 57.486 56.100 -0.158 0.000 0.986 178 R CB -0.307 29.897 30.300 -0.159 0.000 0.884 178 R HN 0.122 nan 8.270 nan 0.000 0.439 179 T N 2.189 116.522 114.554 -0.368 0.000 3.055 179 T HA -0.017 4.333 4.350 0.000 0.000 0.265 179 T C 1.078 175.653 174.700 -0.208 0.000 1.111 179 T CA -0.244 61.648 62.100 -0.347 0.000 1.118 179 T CB -0.226 68.294 68.868 -0.581 0.000 0.909 179 T HN 0.014 nan 8.240 nan 0.000 0.501 184 G N 1.569 110.449 108.800 0.134 0.000 2.225 184 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 184 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 184 G C 0.120 175.032 174.900 0.019 0.000 1.024 184 G CA 0.717 45.876 45.100 0.099 0.000 0.784 184 G HN 0.681 nan 8.290 nan 0.000 0.507 185 N N -0.425 118.242 118.700 -0.055 0.000 2.824 185 N HA 0.264 5.004 4.740 0.000 0.000 0.224 185 N C -1.099 174.300 175.510 -0.185 0.000 1.418 185 N CA -0.902 52.094 53.050 -0.090 0.000 0.743 185 N CB 1.137 39.602 38.487 -0.037 0.000 1.395 185 N HN 0.018 nan 8.380 nan 0.000 0.548 186 P HA -0.161 nan 4.420 nan 0.000 0.215 186 P C 0.524 177.754 177.300 -0.116 0.000 1.157 186 P CA 1.183 64.054 63.100 -0.382 0.000 0.868 186 P CB 0.379 31.830 31.700 -0.415 0.000 0.788 187 D N -0.149 120.233 120.400 -0.029 0.000 2.133 187 D HA -0.180 4.460 4.640 0.000 0.000 0.195 187 D C 1.983 178.344 176.300 0.102 0.000 0.997 187 D CA 1.136 55.197 54.000 0.102 0.000 0.840 187 D CB -0.204 40.620 40.800 0.040 0.000 0.947 187 D HN 0.224 nan 8.370 nan 0.000 0.452 188 E N 0.902 121.117 120.200 0.025 0.000 2.015 188 E HA -0.087 4.263 4.350 0.000 0.000 0.191 188 E C 2.442 179.060 176.600 0.030 0.000 0.991 188 E CA 0.017 56.435 56.400 0.030 0.000 0.802 188 E CB -0.685 29.021 29.700 0.009 0.000 0.759 188 E HN 0.296 nan 8.360 nan 0.000 0.447 189 L N 0.867 122.088 121.223 -0.003 0.000 2.089 189 L HA -0.241 4.099 4.340 0.000 0.000 0.213 189 L C 2.357 179.228 176.870 0.001 0.000 1.079 189 L CA 1.172 56.014 54.840 0.004 0.000 0.758 189 L CB -0.248 41.801 42.059 -0.016 0.000 0.891 189 L HN 0.156 nan 8.230 nan 0.000 0.433 190 I N -0.605 119.948 120.570 -0.029 0.000 2.202 190 I HA -0.319 3.851 4.170 0.000 0.000 0.242 190 I C 2.475 178.561 176.117 -0.051 0.000 1.091 190 I CA 1.194 62.425 61.300 -0.115 0.000 1.368 190 I CB -0.313 37.483 38.000 -0.340 0.000 1.058 190 I HN 0.195 nan 8.210 nan 0.000 0.410 191 K N 0.967 121.410 120.400 0.072 0.000 2.103 191 K HA -0.164 4.156 4.320 0.000 0.000 0.207 191 K C 2.198 178.833 176.600 0.058 0.000 1.048 191 K CA 1.511 57.861 56.287 0.104 0.000 0.930 191 K CB -0.206 32.365 32.500 0.118 0.000 0.716 191 K HN 0.325 nan 8.250 nan 0.000 0.444 192 A N 0.739 123.601 122.820 0.069 0.000 1.969 192 A HA -0.049 4.271 4.320 0.000 0.000 0.218 192 A C 2.297 179.948 177.584 0.112 0.000 1.169 192 A CA 1.739 53.848 52.037 0.120 0.000 0.635 192 A CB -0.736 18.336 19.000 0.119 0.000 0.810 192 A HN 0.429 nan 8.150 nan 0.000 0.445 193 G N -0.654 108.175 108.800 0.047 0.000 2.396 193 G HA2 -0.012 3.948 3.960 0.000 0.000 0.214 193 G HA3 -0.012 3.948 3.960 0.000 0.000 0.214 193 G C 1.432 176.319 174.900 -0.022 0.000 1.166 193 G CA 1.093 46.209 45.100 0.027 0.000 0.793 193 G HN 0.293 nan 8.290 nan 0.000 0.533 194 V N 0.806 120.694 119.914 -0.043 0.000 2.515 194 V HA -0.135 3.985 4.120 0.000 0.000 0.250 194 V C 2.506 178.542 176.094 -0.097 0.000 1.058 194 V CA 2.114 64.380 62.300 -0.056 0.000 1.064 194 V CB -0.267 31.541 31.823 -0.025 0.000 0.675 194 V HN 0.578 nan 8.190 nan 0.000 0.461 195 E N 0.454 120.576 120.200 -0.130 0.000 2.150 195 E HA -0.164 4.186 4.350 0.000 0.000 0.193 195 E C 2.207 178.461 176.600 -0.577 0.000 0.985 195 E CA 1.156 57.387 56.400 -0.282 0.000 0.814 195 E CB -0.174 29.387 29.700 -0.231 0.000 0.752 195 E HN 0.568 nan 8.360 nan 0.000 0.466 196 A N 1.364 123.888 122.820 -0.493 0.000 1.873 196 A HA -0.123 4.197 4.320 0.000 0.000 0.215 196 A C 2.235 179.708 177.584 -0.185 0.000 1.186 196 A CA 1.062 52.845 52.037 -0.423 0.000 0.616 196 A CB -0.598 18.468 19.000 0.109 0.000 0.823 196 A HN 0.463 nan 8.150 nan 0.000 0.442 197 I N 0.845 121.353 120.570 -0.103 0.000 2.394 197 I HA -0.209 3.961 4.170 0.000 0.000 0.251 197 I C 2.245 178.323 176.117 -0.065 0.000 1.136 197 I CA 1.644 62.913 61.300 -0.051 0.000 1.425 197 I CB -0.036 37.947 38.000 -0.028 0.000 1.079 197 I HN 0.449 nan 8.210 nan 0.000 0.425 198 S N -0.444 115.192 115.700 -0.106 0.000 2.507 198 S HA -0.167 4.303 4.470 0.000 0.000 0.235 198 S C 1.616 176.167 174.600 -0.083 0.000 0.988 198 S CA 0.438 58.587 58.200 -0.085 0.000 0.944 198 S CB -0.220 62.924 63.200 -0.094 0.000 0.762 198 S HN 0.430 nan 8.310 nan 0.000 0.526 199 Q N 1.034 120.769 119.800 -0.109 0.000 2.444 199 Q HA 0.308 4.648 4.340 0.000 0.000 0.206 199 Q C 0.935 176.925 176.000 -0.016 0.000 0.948 199 Q CA 0.266 56.030 55.803 -0.064 0.000 0.946 199 Q CB -0.054 28.646 28.738 -0.064 0.000 1.027 199 Q HN 0.518 nan 8.270 nan 0.000 0.513 200 S N -1.222 114.469 115.700 -0.015 0.000 2.701 200 S HA 0.300 4.770 4.470 0.000 0.000 0.242 200 S C 0.218 174.822 174.600 0.007 0.000 1.025 200 S CA -0.304 57.900 58.200 0.006 0.000 1.016 200 S CB 0.592 63.800 63.200 0.014 0.000 0.977 200 S HN 0.203 nan 8.310 nan 0.000 0.546 201 L N 0.950 122.172 121.223 -0.002 0.000 2.505 201 L HA 0.475 4.815 4.340 0.000 0.000 0.226 201 L C 1.414 178.289 176.870 0.008 0.000 1.211 201 L CA -0.019 54.824 54.840 0.004 0.000 0.828 201 L CB 0.345 42.403 42.059 -0.003 0.000 1.331 201 L HN 0.185 nan 8.230 nan 0.000 0.513 202 R N -1.049 119.457 120.500 0.011 0.000 3.232 202 R HA -0.117 4.223 4.340 0.000 0.000 0.029 202 R C 1.160 177.468 176.300 0.014 0.000 0.819 202 R CA 0.600 56.707 56.100 0.012 0.000 3.071 202 R CB -0.967 29.342 30.300 0.014 0.000 0.949 202 R HN 0.701 nan 8.270 nan 0.000 0.534 203 D N 0.755 121.165 120.400 0.018 0.000 2.108 203 D HA -0.160 4.480 4.640 0.000 0.000 0.190 203 D C 0.485 176.797 176.300 0.021 0.000 0.995 203 D CA 2.180 56.192 54.000 0.020 0.000 0.834 203 D CB 0.172 40.986 40.800 0.024 0.000 0.967 203 D HN 0.474 nan 8.370 nan 0.000 0.446 211 S N 5.285 120.981 115.700 -0.006 0.000 2.605 211 S HA 0.878 5.348 4.470 0.000 0.000 0.308 211 S C -1.013 173.581 174.600 -0.010 0.000 1.113 211 S CA -0.438 57.766 58.200 0.005 0.000 1.049 211 S CB 0.616 63.828 63.200 0.021 0.000 1.001 211 S HN 0.522 nan 8.310 nan 0.000 0.480 212 I N 3.382 123.946 120.570 -0.011 0.000 2.608 212 I HA 0.743 4.913 4.170 0.000 0.000 0.295 212 I C -0.168 175.889 176.117 -0.099 0.000 1.049 212 I CA -0.871 60.401 61.300 -0.047 0.000 1.063 212 I CB 2.099 40.047 38.000 -0.087 0.000 1.248 212 I HN 0.702 nan 8.210 nan 0.000 0.424 213 A N 6.567 129.284 122.820 -0.170 0.000 2.435 213 A HA 0.926 5.246 4.320 0.000 0.000 0.304 213 A C -1.294 176.077 177.584 -0.355 0.000 1.064 213 A CA -0.550 51.250 52.037 -0.396 0.000 0.727 213 A CB 2.092 20.848 19.000 -0.407 0.000 1.284 213 A HN 0.743 nan 8.150 nan 0.000 0.415 214 I N 0.879 121.147 120.570 -0.504 0.000 2.913 214 I HA 0.754 4.924 4.170 0.000 0.000 0.302 214 I C -1.808 174.160 176.117 -0.248 0.000 1.246 214 I CA -0.879 60.277 61.300 -0.239 0.000 1.010 214 I CB 2.171 40.142 38.000 -0.049 0.000 1.259 214 I HN 0.705 nan 8.210 nan 0.000 0.434 215 V N 5.470 125.378 119.914 -0.010 0.000 3.048 215 V HA 1.014 5.134 4.120 0.000 0.000 0.303 215 V C -0.612 175.504 176.094 0.035 0.000 1.214 215 V CA 0.524 62.868 62.300 0.074 0.000 0.984 215 V CB 1.872 33.847 31.823 0.254 0.000 1.054 215 V HN 1.079 nan 8.190 nan 0.000 0.430 216 G N 3.282 111.993 108.800 -0.148 0.000 2.488 216 G HA2 0.316 4.276 3.960 0.000 0.000 0.301 216 G HA3 0.316 4.276 3.960 0.000 0.000 0.301 216 G C -0.118 174.160 174.900 -1.036 0.000 1.339 216 G CA 0.115 44.798 45.100 -0.695 0.000 0.803 216 G HN 0.926 nan 8.290 nan 0.000 0.482 217 K N -0.882 118.535 120.400 -1.637 0.000 2.007 217 K HA -0.216 4.104 4.320 0.000 0.000 0.231 217 K C 0.518 176.868 176.600 -0.417 0.000 1.044 217 K CA 2.556 58.182 56.287 -1.102 0.000 0.996 217 K CB -0.101 32.054 32.500 -0.575 0.000 0.738 217 K HN 0.348 nan 8.250 nan 0.000 0.447 218 D N -0.214 120.028 120.400 -0.263 0.000 2.755 218 D HA 0.132 4.772 4.640 0.000 0.000 0.257 218 D C -1.045 175.221 176.300 -0.058 0.000 1.291 218 D CA 0.201 54.142 54.000 -0.098 0.000 0.836 218 D CB 1.123 41.897 40.800 -0.044 0.000 1.059 218 D HN 0.081 nan 8.370 nan 0.000 0.486 219 T N 2.576 117.073 114.554 -0.094 0.000 2.963 219 T HA 0.300 4.650 4.350 0.000 0.000 0.328 219 T C -2.614 172.097 174.700 0.018 0.000 1.048 219 T CA -1.360 60.733 62.100 -0.013 0.000 1.033 219 T CB 2.482 71.369 68.868 0.031 0.000 1.010 219 T HN -0.043 nan 8.240 nan 0.000 0.469 220 P HA 0.136 nan 4.420 nan 0.000 0.269 220 P C -0.038 177.324 177.300 0.104 0.000 1.209 220 P CA -0.614 62.545 63.100 0.098 0.000 0.776 220 P CB 0.579 32.330 31.700 0.085 0.000 0.876 221 F N 3.665 123.619 119.950 0.007 0.000 2.569 221 F HA 0.066 4.593 4.527 0.000 0.000 0.395 221 F C 0.271 176.025 175.800 -0.077 0.000 1.028 221 F CA 1.048 59.031 58.000 -0.029 0.000 1.158 221 F CB -0.141 38.839 39.000 -0.034 0.000 1.023 221 F HN 0.311 nan 8.300 nan 0.000 0.547 222 T N 6.047 120.264 114.554 -0.563 0.000 2.900 222 T HA 0.672 5.022 4.350 0.000 0.000 0.295 222 T C -0.526 173.671 174.700 -0.838 0.000 1.044 222 T CA -1.036 60.752 62.100 -0.520 0.000 0.995 222 T CB 1.641 70.269 68.868 -0.400 0.000 1.072 222 T HN 0.450 nan 8.240 nan 0.000 0.473 223 I N 2.129 122.334 120.570 -0.608 0.000 2.460 223 I HA 0.450 4.620 4.170 0.000 0.000 0.298 223 I C -1.106 174.697 176.117 -0.524 0.000 0.989 223 I CA -1.083 59.909 61.300 -0.515 0.000 1.173 223 I CB 1.547 39.443 38.000 -0.174 0.000 1.338 223 I HN 0.669 nan 8.210 nan 0.000 0.456 224 Y N 2.754 123.010 120.300 -0.074 0.000 2.361 224 Y HA 0.509 5.059 4.550 0.000 0.000 0.337 224 Y C -0.303 175.580 175.900 -0.029 0.000 0.965 224 Y CA -1.039 57.038 58.100 -0.039 0.000 1.091 224 Y CB 1.491 39.929 38.460 -0.037 0.000 1.182 224 Y HN 0.431 nan 8.280 nan 0.000 0.450 225 D N 0.624 121.113 120.400 0.148 0.000 2.596 225 D HA 0.520 5.160 4.640 0.000 0.000 0.234 225 D C 0.469 176.802 176.300 0.054 0.000 1.181 225 D CA 0.370 54.413 54.000 0.072 0.000 0.856 225 D CB 2.596 43.422 40.800 0.044 0.000 1.498 225 D HN 0.729 nan 8.370 nan 0.000 0.446 226 G N 1.677 110.485 108.800 0.013 0.000 2.566 226 G HA2 -0.368 3.592 3.960 0.000 0.000 0.280 226 G HA3 -0.368 3.592 3.960 0.000 0.000 0.280 226 G C 0.927 175.833 174.900 0.010 0.000 1.225 226 G CA 1.040 46.139 45.100 -0.002 0.000 0.966 226 G HN 0.542 nan 8.290 nan 0.000 0.560 227 E N 0.311 120.515 120.200 0.005 0.000 2.233 227 E HA 0.011 4.361 4.350 0.000 0.000 0.199 227 E C 2.737 179.339 176.600 0.003 0.000 1.004 227 E CA 2.698 59.097 56.400 -0.002 0.000 0.819 227 E CB -0.907 28.790 29.700 -0.004 0.000 0.738 227 E HN 1.362 nan 8.360 nan 0.000 0.478 228 A N 0.959 123.797 122.820 0.030 0.000 1.978 228 A HA -0.137 4.183 4.320 0.000 0.000 0.220 228 A C 2.296 179.899 177.584 0.032 0.000 1.170 228 A CA 1.848 53.904 52.037 0.032 0.000 0.636 228 A CB -0.636 18.450 19.000 0.144 0.000 0.810 228 A HN 0.360 nan 8.150 nan 0.000 0.448 229 V N -4.107 115.858 119.914 0.086 0.000 3.621 229 V HA 0.538 4.658 4.120 0.000 0.000 0.285 229 V C 1.950 178.134 176.094 0.150 0.000 1.346 229 V CA 0.609 63.015 62.300 0.177 0.000 1.104 229 V CB -0.798 31.088 31.823 0.106 0.000 0.913 229 V HN 0.449 nan 8.190 nan 0.000 0.432 230 A N 2.721 125.564 122.820 0.038 0.000 1.883 230 A HA -0.203 4.117 4.320 0.000 0.000 0.217 230 A C 2.158 179.705 177.584 -0.061 0.000 1.186 230 A CA 2.220 54.250 52.037 -0.012 0.000 0.624 230 A CB -0.576 18.403 19.000 -0.036 0.000 0.822 230 A HN 0.697 nan 8.150 nan 0.000 0.444 231 K N -0.958 119.343 120.400 -0.165 0.000 2.585 231 K HA -0.126 4.194 4.320 0.000 0.000 0.194 231 K C 0.236 176.538 176.600 -0.496 0.000 1.037 231 K CA 1.254 57.332 56.287 -0.349 0.000 0.964 231 K CB -0.481 31.727 32.500 -0.487 0.000 0.787 231 K HN 0.646 nan 8.250 nan 0.000 0.488 232 Y N 0.302 120.560 120.300 -0.071 0.000 2.500 232 Y HA 0.388 4.938 4.550 0.000 0.000 0.246 232 Y C 1.004 176.875 175.900 -0.049 0.000 1.146 232 Y CA -0.741 57.323 58.100 -0.060 0.000 1.230 232 Y CB 0.552 38.977 38.460 -0.060 0.000 1.214 232 Y HN -0.122 nan 8.280 nan 0.000 0.526 233 I N 0.000 120.606 120.570 0.060 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.316 61.300 0.027 0.000 1.566 233 I CB 0.000 38.007 38.000 0.012 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494