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 3e47_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 0.000 175.346 175.510 -0.273 0.000 1.280 2 N CA 0.000 52.614 53.050 -0.727 0.000 0.885 2 N CB 0.000 38.104 38.487 -0.638 0.000 1.341 5 R N 1.195 121.399 120.500 -0.493 0.000 2.270 5 R HA -0.359 3.981 4.340 -0.000 0.000 0.260 5 R C 1.531 177.590 176.300 -0.402 0.000 1.127 5 R CA 2.776 58.419 56.100 -0.762 0.000 0.969 5 R CB -1.026 28.887 30.300 -0.646 0.000 0.918 5 R HN 0.603 nan 8.270 nan 0.000 0.455 6 N N -0.102 118.490 118.700 -0.181 0.000 2.247 6 N HA -0.174 4.566 4.740 -0.000 0.000 0.189 6 N C 0.720 176.125 175.510 -0.174 0.000 1.009 6 N CA 2.065 55.042 53.050 -0.122 0.000 0.872 6 N CB -0.144 38.310 38.487 -0.054 0.000 0.980 6 N HN 0.400 nan 8.380 nan 0.000 0.436 7 N N -2.084 116.451 118.700 -0.275 0.000 2.254 7 N HA 0.125 4.865 4.740 -0.000 0.000 0.190 7 N C -0.250 174.892 175.510 -0.613 0.000 1.107 7 N CA 0.163 52.944 53.050 -0.449 0.000 0.869 7 N CB 0.368 38.500 38.487 -0.592 0.000 0.983 7 N HN 0.310 nan 8.380 nan 0.000 0.487 8 Y N -0.630 119.530 120.300 -0.233 0.000 2.557 8 Y HA 0.208 4.758 4.550 -0.000 0.000 0.247 8 Y C 0.302 176.125 175.900 -0.128 0.000 1.164 8 Y CA -0.460 57.542 58.100 -0.163 0.000 1.218 8 Y CB 0.369 38.722 38.460 -0.177 0.000 1.210 8 Y HN 0.062 nan 8.280 nan 0.000 0.529 9 D N -1.661 118.672 120.400 -0.111 0.000 2.538 9 D HA 0.146 4.786 4.640 -0.000 0.000 0.231 9 D C 1.623 177.872 176.300 -0.084 0.000 1.229 9 D CA 0.090 54.008 54.000 -0.137 0.000 0.828 9 D CB -0.115 40.525 40.800 -0.267 0.000 1.035 9 D HN 0.223 nan 8.370 nan 0.000 0.495 10 G N 0.393 109.160 108.800 -0.054 0.000 2.572 10 G HA2 0.162 4.122 3.960 -0.000 0.000 0.216 10 G HA3 0.162 4.122 3.960 -0.000 0.000 0.216 10 G C -0.239 174.657 174.900 -0.007 0.000 1.133 10 G CA 0.523 45.608 45.100 -0.026 0.000 0.791 10 G HN 0.519 nan 8.290 nan 0.000 0.538 11 D N -4.176 116.216 120.400 -0.013 0.000 2.766 11 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 11 D C 0.492 176.772 176.300 -0.033 0.000 1.198 11 D CA -0.363 53.631 54.000 -0.010 0.000 0.739 11 D CB -0.019 40.820 40.800 0.065 0.000 1.379 11 D HN -0.156 nan 8.370 nan 0.000 0.437 12 T N -0.353 114.166 114.554 -0.059 0.000 2.897 12 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 12 T C 1.609 176.235 174.700 -0.124 0.000 1.084 12 T CA 0.955 62.996 62.100 -0.098 0.000 1.123 12 T CB -0.086 68.725 68.868 -0.095 0.000 0.865 12 T HN 0.341 nan 8.240 nan 0.000 0.496 13 V N 1.655 121.538 119.914 -0.052 0.000 3.510 13 V HA 0.049 4.169 4.120 -0.000 0.000 0.270 13 V C 0.490 176.520 176.094 -0.106 0.000 1.201 13 V CA 0.864 63.124 62.300 -0.065 0.000 1.166 13 V CB -0.763 31.092 31.823 0.053 0.000 0.825 13 V HN 0.440 nan 8.190 nan 0.000 0.484 14 T N 0.709 115.207 114.554 -0.093 0.000 2.797 14 T HA 0.453 4.803 4.350 -0.000 0.000 0.279 14 T C -0.769 173.914 174.700 -0.028 0.000 0.991 14 T CA -0.186 61.902 62.100 -0.019 0.000 0.979 14 T CB 1.155 70.063 68.868 0.067 0.000 0.943 14 T HN 0.043 nan 8.240 nan 0.000 0.444 15 F N 2.544 122.536 119.950 0.070 0.000 2.385 15 F HA 0.475 5.002 4.527 -0.000 0.000 0.336 15 F C 1.277 177.086 175.800 0.014 0.000 1.100 15 F CA -0.798 57.216 58.000 0.023 0.000 1.116 15 F CB 1.228 40.226 39.000 -0.003 0.000 1.166 15 F HN 0.570 nan 8.300 nan 0.000 0.511 16 S N 3.248 119.067 115.700 0.199 0.000 2.655 16 S HA 0.373 4.843 4.470 -0.000 0.000 0.265 16 S C -2.110 172.348 174.600 -0.238 0.000 1.240 16 S CA -1.106 56.998 58.200 -0.160 0.000 0.986 16 S CB 1.127 64.379 63.200 0.087 0.000 0.985 16 S HN 0.382 nan 8.310 nan 0.000 0.562 17 P HA 0.180 nan 4.420 nan 0.000 0.251 17 P C 0.588 177.864 177.300 -0.040 0.000 1.251 17 P CA 0.414 63.413 63.100 -0.168 0.000 0.763 17 P CB -0.478 31.160 31.700 -0.104 0.000 1.067 18 I N -5.096 115.476 120.570 0.002 0.000 4.488 18 I HA -0.290 3.880 4.170 -0.000 0.000 0.054 18 I C 1.505 177.613 176.117 -0.014 0.000 0.609 18 I CA 1.053 62.346 61.300 -0.011 0.000 1.027 18 I CB -2.611 35.380 38.000 -0.015 0.000 0.922 18 I HN 0.257 nan 8.210 nan 0.000 0.162 19 G N 3.576 112.326 108.800 -0.084 0.000 2.380 19 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.298 19 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.298 19 G C 0.343 175.237 174.900 -0.010 0.000 0.989 19 G CA 1.495 46.484 45.100 -0.184 0.000 0.836 19 G HN 0.687 nan 8.290 nan 0.000 0.511 20 R N -1.444 119.072 120.500 0.027 0.000 2.758 20 R HA 0.758 5.098 4.340 -0.000 0.000 0.265 20 R C -0.024 176.229 176.300 -0.078 0.000 1.016 20 R CA -0.983 55.053 56.100 -0.107 0.000 1.040 20 R CB 1.205 31.233 30.300 -0.454 0.000 1.152 20 R HN 0.128 nan 8.270 nan 0.000 0.503 21 L N 2.635 123.723 121.223 -0.224 0.000 2.408 21 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 21 L C 0.156 176.852 176.870 -0.291 0.000 1.053 21 L CA -0.313 54.402 54.840 -0.209 0.000 0.922 21 L CB 0.617 42.563 42.059 -0.188 0.000 1.261 21 L HN 0.646 nan 8.230 nan 0.000 0.458 22 F N 0.084 119.910 119.950 -0.207 0.000 2.091 22 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 22 F C 2.521 177.923 175.800 -0.663 0.000 1.103 22 F CA 1.378 59.122 58.000 -0.426 0.000 1.228 22 F CB -0.123 38.553 39.000 -0.541 0.000 0.984 22 F HN 0.523 nan 8.300 nan 0.000 0.477 23 Q N 0.360 119.953 119.800 -0.344 0.000 2.133 23 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 23 Q C 2.559 178.492 176.000 -0.110 0.000 0.991 23 Q CA 1.701 57.344 55.803 -0.266 0.000 0.867 23 Q CB -1.003 27.650 28.738 -0.142 0.000 0.911 23 Q HN 0.335 nan 8.270 nan 0.000 0.417 24 V N 0.958 120.810 119.914 -0.103 0.000 2.307 24 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 24 V C 2.161 178.258 176.094 0.005 0.000 1.045 24 V CA 1.870 64.143 62.300 -0.046 0.000 1.024 24 V CB -0.554 31.227 31.823 -0.070 0.000 0.651 24 V HN 0.389 nan 8.190 nan 0.000 0.449 25 E N -0.670 119.525 120.200 -0.009 0.000 2.118 25 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 25 E C 2.227 178.988 176.600 0.268 0.000 0.992 25 E CA 1.594 58.047 56.400 0.088 0.000 0.804 25 E CB -0.221 29.514 29.700 0.058 0.000 0.741 25 E HN 0.636 nan 8.360 nan 0.000 0.458 26 Y N 0.425 120.764 120.300 0.064 0.000 2.242 26 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 26 Y C 2.370 178.291 175.900 0.034 0.000 1.137 26 Y CA 0.545 58.683 58.100 0.063 0.000 1.181 26 Y CB -1.075 37.428 38.460 0.070 0.000 0.989 26 Y HN 0.028 nan 8.280 nan 0.000 0.527 27 A N 0.031 122.965 122.820 0.190 0.000 1.858 27 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 27 A C 2.185 179.816 177.584 0.078 0.000 1.190 27 A CA 1.508 53.608 52.037 0.105 0.000 0.617 27 A CB -1.135 17.905 19.000 0.066 0.000 0.827 27 A HN 0.302 nan 8.150 nan 0.000 0.443 28 L N -0.163 121.096 121.223 0.061 0.000 2.270 28 L HA -0.199 4.141 4.340 -0.000 0.000 0.217 28 L C 2.280 179.176 176.870 0.044 0.000 1.107 28 L CA 2.249 57.108 54.840 0.031 0.000 0.772 28 L CB -0.834 41.236 42.059 0.018 0.000 0.902 28 L HN 0.558 nan 8.230 nan 0.000 0.439 29 E N -0.714 119.526 120.200 0.068 0.000 2.112 29 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 29 E C 2.240 178.860 176.600 0.035 0.000 0.979 29 E CA 1.031 57.459 56.400 0.047 0.000 0.814 29 E CB -0.177 29.546 29.700 0.038 0.000 0.762 29 E HN 0.372 nan 8.360 nan 0.000 0.460 30 A N 0.520 123.365 122.820 0.043 0.000 2.076 30 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 30 A C 2.146 179.753 177.584 0.038 0.000 1.160 30 A CA 1.172 53.231 52.037 0.037 0.000 0.653 30 A CB -0.692 18.336 19.000 0.047 0.000 0.801 30 A HN 0.344 nan 8.150 nan 0.000 0.455 31 I N -1.007 119.586 120.570 0.038 0.000 2.110 31 I HA -0.219 3.951 4.170 -0.000 0.000 0.236 31 I C 2.247 178.383 176.117 0.032 0.000 1.068 31 I CA 1.573 62.894 61.300 0.036 0.000 1.333 31 I CB -0.270 37.745 38.000 0.025 0.000 1.054 31 I HN 0.107 nan 8.210 nan 0.000 0.402 32 K N 0.561 120.977 120.400 0.027 0.000 2.362 32 K HA -0.235 4.085 4.320 -0.000 0.000 0.202 32 K C 1.838 178.451 176.600 0.022 0.000 1.045 32 K CA 0.967 57.269 56.287 0.024 0.000 0.936 32 K CB -0.300 32.213 32.500 0.022 0.000 0.747 32 K HN 0.351 nan 8.250 nan 0.000 0.467 33 Q N -0.487 119.326 119.800 0.022 0.000 2.403 33 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 33 Q C 0.299 176.311 176.000 0.022 0.000 0.932 33 Q CA -0.042 55.771 55.803 0.018 0.000 0.945 33 Q CB 0.411 29.157 28.738 0.013 0.000 1.045 33 Q HN 0.259 nan 8.270 nan 0.000 0.511 34 G N -0.135 108.682 108.800 0.028 0.000 2.462 34 G HA2 0.295 4.255 3.960 -0.000 0.000 0.319 34 G HA3 0.295 4.255 3.960 -0.000 0.000 0.319 34 G C -0.858 174.063 174.900 0.035 0.000 1.171 34 G CA -0.500 44.620 45.100 0.033 0.000 0.920 34 G HN 0.151 nan 8.290 nan 0.000 0.499 35 S N -1.170 114.554 115.700 0.039 0.000 2.569 35 S HA 0.116 4.586 4.470 -0.000 0.000 0.274 35 S C 0.618 175.244 174.600 0.043 0.000 1.353 35 S CA -0.413 57.813 58.200 0.043 0.000 1.023 35 S CB 0.874 64.106 63.200 0.054 0.000 0.876 35 S HN 0.776 nan 8.310 nan 0.000 0.540 36 V N 3.022 122.960 119.914 0.040 0.000 2.953 36 V HA 0.673 4.793 4.120 -0.000 0.000 0.304 36 V C 0.351 176.468 176.094 0.040 0.000 1.073 36 V CA 0.369 62.692 62.300 0.038 0.000 1.064 36 V CB 1.687 33.529 31.823 0.031 0.000 1.047 36 V HN 1.048 nan 8.190 nan 0.000 0.478 37 T N 3.573 118.152 114.554 0.041 0.000 2.889 37 T HA 0.655 5.005 4.350 -0.000 0.000 0.315 37 T C -1.584 173.143 174.700 0.045 0.000 1.291 37 T CA -0.345 61.780 62.100 0.042 0.000 1.028 37 T CB 1.517 70.416 68.868 0.052 0.000 1.235 37 T HN 0.660 nan 8.240 nan 0.000 0.491 38 V N 1.647 121.587 119.914 0.042 0.000 2.962 38 V HA 0.958 5.078 4.120 -0.000 0.000 0.313 38 V C 0.452 176.581 176.094 0.058 0.000 1.099 38 V CA -0.653 61.678 62.300 0.052 0.000 0.971 38 V CB 2.140 33.991 31.823 0.047 0.000 1.028 38 V HN 1.175 nan 8.190 nan 0.000 0.430 39 G N 2.548 111.391 108.800 0.072 0.000 2.682 39 G HA2 0.834 4.794 3.960 -0.000 0.000 0.300 39 G HA3 0.834 4.794 3.960 -0.000 0.000 0.300 39 G C -1.444 173.511 174.900 0.091 0.000 1.391 39 G CA -0.590 44.556 45.100 0.078 0.000 0.990 39 G HN 1.123 nan 8.290 nan 0.000 0.501 40 L N -0.403 120.876 121.223 0.094 0.000 2.622 40 L HA 0.960 5.300 4.340 -0.000 0.000 0.258 40 L C -1.026 175.912 176.870 0.113 0.000 0.996 40 L CA -1.482 53.424 54.840 0.109 0.000 0.858 40 L CB 2.485 44.609 42.059 0.108 0.000 1.449 40 L HN 0.841 nan 8.230 nan 0.000 0.411 41 R N 0.404 120.984 120.500 0.132 0.000 2.740 41 R HA 0.804 5.144 4.340 -0.000 0.000 0.273 41 R C -0.864 175.522 176.300 0.143 0.000 0.998 41 R CA -0.079 56.103 56.100 0.138 0.000 0.900 41 R CB 1.997 32.376 30.300 0.132 0.000 1.223 41 R HN 0.940 nan 8.270 nan 0.000 0.466 42 S N 0.740 116.523 115.700 0.139 0.000 2.626 42 S HA 0.303 4.773 4.470 -0.000 0.000 0.243 42 S C 0.280 174.962 174.600 0.137 0.000 1.116 42 S CA -0.773 57.499 58.200 0.119 0.000 1.089 42 S CB 0.348 63.608 63.200 0.100 0.000 1.180 42 S HN 0.725 nan 8.310 nan 0.000 0.523 43 N N 0.834 119.613 118.700 0.131 0.000 2.254 43 N HA 0.135 4.875 4.740 -0.000 0.000 0.190 43 N C 0.913 176.535 175.510 0.186 0.000 1.107 43 N CA 1.088 54.218 53.050 0.133 0.000 0.869 43 N CB 0.534 39.082 38.487 0.102 0.000 0.983 43 N HN 0.847 nan 8.380 nan 0.000 0.487 44 T N -3.396 111.279 114.554 0.200 0.000 2.958 44 T HA 0.234 4.584 4.350 -0.000 0.000 0.256 44 T C 0.181 174.822 174.700 -0.097 0.000 0.983 44 T CA 0.179 62.357 62.100 0.130 0.000 0.924 44 T CB 0.441 69.446 68.868 0.229 0.000 1.136 44 T HN -0.016 nan 8.240 nan 0.000 0.506 45 H N 0.442 119.515 119.070 0.005 0.000 2.990 45 H HA 0.846 5.402 4.556 -0.000 0.000 0.343 45 H C -1.058 174.308 175.328 0.063 0.000 1.270 45 H CA -0.665 55.383 56.048 -0.000 0.000 1.118 45 H CB 1.798 31.546 29.762 -0.023 0.000 1.861 45 H HN 0.393 nan 8.280 nan 0.000 0.544 46 A N 0.987 123.920 122.820 0.189 0.000 2.427 46 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 46 A C -1.476 176.170 177.584 0.103 0.000 1.036 46 A CA -0.559 51.565 52.037 0.145 0.000 0.701 46 A CB 1.134 20.228 19.000 0.157 0.000 1.250 46 A HN 0.363 nan 8.150 nan 0.000 0.412 47 V N 2.585 122.546 119.914 0.078 0.000 2.823 47 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 47 V C -0.548 175.565 176.094 0.031 0.000 1.072 47 V CA -0.510 61.807 62.300 0.029 0.000 0.937 47 V CB 1.915 33.745 31.823 0.012 0.000 1.013 47 V HN 0.790 nan 8.190 nan 0.000 0.430 48 L N 4.064 125.287 121.223 -0.000 0.000 2.349 48 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 48 L C -1.095 175.769 176.870 -0.010 0.000 0.996 48 L CA -0.672 54.181 54.840 0.022 0.000 0.825 48 L CB 2.026 44.120 42.059 0.058 0.000 1.243 48 L HN 0.397 nan 8.230 nan 0.000 0.412 49 V N 2.977 122.890 119.914 -0.001 0.000 2.350 49 V HA 0.672 4.792 4.120 -0.000 0.000 0.285 49 V C 0.115 176.210 176.094 0.003 0.000 1.014 49 V CA -0.475 61.812 62.300 -0.021 0.000 0.831 49 V CB 1.403 33.206 31.823 -0.033 0.000 1.000 49 V HN 0.807 nan 8.190 nan 0.000 0.433 50 A N 4.824 127.648 122.820 0.006 0.000 2.355 50 A HA 0.849 5.169 4.320 -0.000 0.000 0.317 50 A C -1.018 176.579 177.584 0.022 0.000 1.094 50 A CA -0.670 51.382 52.037 0.024 0.000 0.764 50 A CB 1.498 20.522 19.000 0.040 0.000 1.230 50 A HN 0.758 nan 8.150 nan 0.000 0.448 51 L N 2.710 123.953 121.223 0.033 0.000 2.282 51 L HA 0.303 4.643 4.340 -0.000 0.000 0.287 51 L C 0.217 177.134 176.870 0.078 0.000 1.075 51 L CA -0.002 54.864 54.840 0.043 0.000 0.839 51 L CB -0.205 41.879 42.059 0.042 0.000 1.219 51 L HN 0.639 nan 8.230 nan 0.000 0.434 52 K N 4.926 125.382 120.400 0.094 0.000 2.382 52 K HA 0.222 4.542 4.320 -0.000 0.000 0.275 52 K C -0.129 176.633 176.600 0.269 0.000 1.009 52 K CA -0.257 56.125 56.287 0.158 0.000 0.970 52 K CB 0.906 33.508 32.500 0.171 0.000 0.934 52 K HN 0.534 nan 8.250 nan 0.000 0.479 53 R N 2.459 123.074 120.500 0.191 0.000 2.562 53 R HA 0.142 4.482 4.340 -0.000 0.000 0.298 53 R C -0.826 175.419 176.300 -0.092 0.000 0.961 53 R CA -0.746 55.419 56.100 0.109 0.000 0.881 53 R CB 0.907 31.235 30.300 0.046 0.000 1.159 53 R HN 0.826 nan 8.270 nan 0.000 0.450 54 N N 3.370 121.820 118.700 -0.416 0.000 2.405 54 N HA 0.208 4.948 4.740 -0.000 0.000 0.299 54 N C -0.025 175.309 175.510 -0.294 0.000 1.075 54 N CA -0.344 52.354 53.050 -0.587 0.000 0.884 54 N CB 1.969 39.660 38.487 -1.326 0.000 1.194 54 N HN 0.608 nan 8.380 nan 0.000 0.491 55 A N 2.054 124.754 122.820 -0.200 0.000 1.832 55 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 55 A C 0.112 177.628 177.584 -0.113 0.000 1.204 55 A CA 1.328 53.294 52.037 -0.118 0.000 0.606 55 A CB -0.558 18.395 19.000 -0.079 0.000 0.849 55 A HN 0.799 nan 8.150 nan 0.000 0.445 56 D N -2.938 117.392 120.400 -0.117 0.000 2.621 56 D HA 0.504 5.144 4.640 -0.000 0.000 0.255 56 D C -0.058 176.177 176.300 -0.108 0.000 1.122 56 D CA -0.474 53.474 54.000 -0.087 0.000 1.096 56 D CB 0.699 41.467 40.800 -0.053 0.000 1.282 56 D HN 0.044 nan 8.370 nan 0.000 0.619 57 E N -0.445 119.719 120.200 -0.059 0.000 2.403 57 E HA 0.199 4.549 4.350 -0.000 0.000 0.187 57 E C 0.035 176.628 176.600 -0.010 0.000 1.073 57 E CA 0.320 56.700 56.400 -0.032 0.000 0.888 57 E CB 0.003 29.702 29.700 -0.001 0.000 1.035 57 E HN 0.230 nan 8.360 nan 0.000 0.471 58 L N -1.206 120.001 121.223 -0.026 0.000 3.086 58 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 58 L C 0.647 177.508 176.870 -0.015 0.000 1.184 58 L CA -0.074 54.762 54.840 -0.007 0.000 1.002 58 L CB 0.520 42.575 42.059 -0.006 0.000 1.383 58 L HN -0.036 nan 8.230 nan 0.000 0.582 59 S N -0.585 115.082 115.700 -0.055 0.000 2.672 59 S HA 0.625 5.095 4.470 -0.000 0.000 0.276 59 S C 0.534 175.094 174.600 -0.066 0.000 1.207 59 S CA -0.106 58.054 58.200 -0.066 0.000 1.002 59 S CB 1.314 64.453 63.200 -0.101 0.000 0.998 59 S HN 0.241 nan 8.310 nan 0.000 0.542 64 Q N 3.453 123.315 119.800 0.103 0.000 3.606 64 Q HA -0.168 4.172 4.340 -0.000 0.000 0.396 64 Q C 0.215 176.266 176.000 0.085 0.000 1.067 64 Q CA 0.744 56.592 55.803 0.075 0.000 1.141 64 Q CB 0.667 29.431 28.738 0.044 0.000 1.221 64 Q HN 0.649 nan 8.270 nan 0.000 0.542 65 K N 4.049 124.492 120.400 0.071 0.000 2.489 65 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 65 K C -0.276 176.361 176.600 0.060 0.000 1.000 65 K CA 0.377 56.703 56.287 0.064 0.000 1.012 65 K CB 0.694 33.226 32.500 0.054 0.000 0.903 65 K HN 0.522 nan 8.250 nan 0.000 0.485 66 K N 2.864 123.302 120.400 0.062 0.000 2.447 66 K HA 0.222 4.542 4.320 -0.000 0.000 0.205 66 K C -0.438 176.202 176.600 0.066 0.000 1.059 66 K CA -0.235 56.089 56.287 0.062 0.000 1.065 66 K CB 0.358 32.895 32.500 0.063 0.000 0.885 66 K HN 0.533 nan 8.250 nan 0.000 0.545 67 I N 1.648 122.261 120.570 0.072 0.000 2.436 67 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 67 I C -0.658 175.521 176.117 0.104 0.000 1.010 67 I CA -0.661 60.702 61.300 0.105 0.000 1.098 67 I CB 1.755 39.829 38.000 0.122 0.000 1.266 67 I HN -0.124 nan 8.210 nan 0.000 0.434 68 I N 5.577 126.194 120.570 0.078 0.000 2.509 68 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 68 I C -0.302 175.732 176.117 -0.138 0.000 1.020 68 I CA -0.858 60.444 61.300 0.003 0.000 1.088 68 I CB 1.949 39.929 38.000 -0.033 0.000 1.267 68 I HN 0.452 nan 8.210 nan 0.000 0.430 69 K N 4.562 124.858 120.400 -0.174 0.000 2.248 69 K HA 0.322 4.642 4.320 -0.000 0.000 0.281 69 K C 0.020 176.395 176.600 -0.376 0.000 1.054 69 K CA -0.443 55.551 56.287 -0.488 0.000 0.903 69 K CB 1.122 33.521 32.500 -0.167 0.000 1.077 69 K HN 0.818 nan 8.250 nan 0.000 0.474 70 C N 3.195 122.202 119.300 -0.487 0.000 2.551 70 C HA 0.214 4.674 4.460 -0.000 0.000 0.277 70 C C 0.616 175.452 174.990 -0.256 0.000 1.349 70 C CA -0.041 58.788 59.018 -0.315 0.000 1.750 70 C CB -0.608 26.943 27.740 -0.316 0.000 2.058 70 C HN 0.895 nan 8.230 nan 0.000 0.518 71 D N -1.625 118.592 120.400 -0.305 0.000 2.865 71 D HA 0.096 4.736 4.640 -0.000 0.000 0.343 71 D C 0.049 176.292 176.300 -0.095 0.000 1.372 71 D CA -0.344 53.566 54.000 -0.151 0.000 0.862 71 D CB 0.520 41.256 40.800 -0.106 0.000 1.425 71 D HN -0.224 nan 8.370 nan 0.000 0.501 72 E N -0.626 119.615 120.200 0.069 0.000 2.274 72 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 72 E C 0.888 177.614 176.600 0.210 0.000 0.996 72 E CA 1.053 57.533 56.400 0.134 0.000 0.840 72 E CB -0.275 29.507 29.700 0.136 0.000 0.772 72 E HN 0.556 nan 8.360 nan 0.000 0.491 73 H N -2.558 116.549 119.070 0.061 0.000 2.674 73 H HA 0.534 5.090 4.556 -0.000 0.000 0.274 73 H C 0.383 175.766 175.328 0.091 0.000 1.121 73 H CA -0.349 55.766 56.048 0.112 0.000 1.132 73 H CB 0.413 30.229 29.762 0.090 0.000 1.606 73 H HN -0.128 nan 8.280 nan 0.000 0.558 74 M N 0.842 120.177 119.600 -0.442 0.000 2.465 74 M HA 0.566 5.046 4.480 -0.000 0.000 0.284 74 M C -1.651 174.180 176.300 -0.781 0.000 1.212 74 M CA -0.469 54.541 55.300 -0.484 0.000 0.910 74 M CB 2.492 34.704 32.600 -0.647 0.000 1.725 74 M HN 0.463 nan 8.290 nan 0.000 0.477 75 G N 3.138 111.537 108.800 -0.669 0.000 2.576 75 G HA2 0.698 4.658 3.960 -0.000 0.000 0.290 75 G HA3 0.698 4.658 3.960 -0.000 0.000 0.290 75 G C -2.301 172.490 174.900 -0.180 0.000 1.442 75 G CA -0.832 43.698 45.100 -0.950 0.000 0.792 75 G HN 1.006 nan 8.290 nan 0.000 0.491 76 L N -1.488 119.685 121.223 -0.084 0.000 2.409 76 L HA 0.982 5.322 4.340 -0.000 0.000 0.255 76 L C -0.458 176.461 176.870 0.082 0.000 1.027 76 L CA -0.987 53.870 54.840 0.028 0.000 0.834 76 L CB 2.088 44.125 42.059 -0.037 0.000 1.426 76 L HN 0.819 nan 8.230 nan 0.000 0.411 77 S N 1.534 117.285 115.700 0.085 0.000 2.503 77 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 77 S C -0.624 174.022 174.600 0.076 0.000 1.087 77 S CA -0.760 57.490 58.200 0.083 0.000 1.042 77 S CB 1.724 64.975 63.200 0.084 0.000 1.043 77 S HN 0.833 nan 8.310 nan 0.000 0.489 78 L N -0.255 121.011 121.223 0.072 0.000 2.330 78 L HA 1.059 5.399 4.340 -0.000 0.000 0.271 78 L C -0.499 176.416 176.870 0.075 0.000 1.013 78 L CA -1.125 53.762 54.840 0.078 0.000 0.816 78 L CB 1.473 43.573 42.059 0.069 0.000 1.287 78 L HN 0.954 nan 8.230 nan 0.000 0.435 79 A N 1.135 124.004 122.820 0.081 0.000 2.530 79 A HA 0.886 5.206 4.320 -0.000 0.000 0.279 79 A C 0.033 177.659 177.584 0.070 0.000 1.109 79 A CA 0.304 52.382 52.037 0.068 0.000 0.763 79 A CB 0.366 19.403 19.000 0.061 0.000 1.257 79 A HN 1.871 nan 8.150 nan 0.000 0.424 80 G N 0.500 109.338 108.800 0.063 0.000 2.225 80 G HA2 0.190 4.150 3.960 -0.000 0.000 0.203 80 G HA3 0.190 4.150 3.960 -0.000 0.000 0.203 80 G C -0.889 174.048 174.900 0.063 0.000 1.335 80 G CA -0.598 44.540 45.100 0.063 0.000 1.183 80 G HN 1.051 nan 8.290 nan 0.000 0.488 81 L N 1.960 123.225 121.223 0.071 0.000 2.530 81 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 81 L C 2.155 179.067 176.870 0.070 0.000 1.141 81 L CA 0.281 55.160 54.840 0.064 0.000 0.905 81 L CB 0.884 42.983 42.059 0.067 0.000 1.202 81 L HN 0.933 nan 8.230 nan 0.000 0.473 82 A N 6.415 129.267 122.820 0.054 0.000 1.859 82 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 82 A C -0.217 177.399 177.584 0.054 0.000 1.198 82 A CA 1.560 53.627 52.037 0.051 0.000 0.629 82 A CB -1.490 17.534 19.000 0.039 0.000 0.830 82 A HN 0.655 nan 8.150 nan 0.000 0.446 83 P HA -0.190 nan 4.420 nan 0.000 0.217 83 P C 0.499 177.844 177.300 0.075 0.000 1.162 83 P CA 1.800 64.929 63.100 0.048 0.000 0.901 83 P CB -0.186 31.534 31.700 0.033 0.000 0.793 84 D N -1.146 119.317 120.400 0.105 0.000 2.144 84 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 84 D C 2.005 178.400 176.300 0.160 0.000 0.984 84 D CA 1.584 55.701 54.000 0.194 0.000 0.834 84 D CB -0.936 40.021 40.800 0.260 0.000 0.955 84 D HN 0.086 nan 8.370 nan 0.000 0.465 85 A N 0.647 123.530 122.820 0.105 0.000 1.933 85 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 85 A C 2.153 179.753 177.584 0.027 0.000 1.175 85 A CA 1.574 53.644 52.037 0.056 0.000 0.628 85 A CB -0.491 18.543 19.000 0.056 0.000 0.814 85 A HN 0.149 nan 8.150 nan 0.000 0.444 86 R N -0.346 120.179 120.500 0.042 0.000 2.073 86 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 86 R C 1.923 178.244 176.300 0.034 0.000 1.134 86 R CA 1.860 57.978 56.100 0.030 0.000 0.952 86 R CB -0.472 29.848 30.300 0.034 0.000 0.850 86 R HN 0.279 nan 8.270 nan 0.000 0.433 87 V N 1.471 121.423 119.914 0.063 0.000 2.237 87 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 87 V C 2.433 178.556 176.094 0.049 0.000 1.046 87 V CA 1.986 64.336 62.300 0.083 0.000 1.007 87 V CB -0.453 31.469 31.823 0.165 0.000 0.638 87 V HN 0.346 nan 8.190 nan 0.000 0.445 88 L N 0.727 121.940 121.223 -0.017 0.000 2.046 88 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 88 L C 2.734 179.559 176.870 -0.074 0.000 1.077 88 L CA 1.928 56.686 54.840 -0.138 0.000 0.747 88 L CB -0.794 41.059 42.059 -0.342 0.000 0.896 88 L HN 0.567 nan 8.230 nan 0.000 0.432 89 S N -0.575 115.083 115.700 -0.070 0.000 2.368 89 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 89 S C 1.868 176.433 174.600 -0.057 0.000 1.029 89 S CA 1.307 59.458 58.200 -0.082 0.000 0.988 89 S CB -0.700 62.458 63.200 -0.070 0.000 0.838 89 S HN 0.487 nan 8.310 nan 0.000 0.462 90 N N 0.811 119.503 118.700 -0.014 0.000 2.120 90 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 90 N C 1.752 177.271 175.510 0.015 0.000 1.024 90 N CA 1.708 54.757 53.050 -0.001 0.000 0.852 90 N CB -0.495 38.008 38.487 0.025 0.000 1.003 90 N HN 0.668 nan 8.380 nan 0.000 0.424 91 Y N 1.023 121.275 120.300 -0.081 0.000 2.224 91 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 91 Y C 2.342 178.183 175.900 -0.097 0.000 1.146 91 Y CA 1.058 59.107 58.100 -0.084 0.000 1.182 91 Y CB -0.367 38.031 38.460 -0.103 0.000 0.983 91 Y HN 0.059 nan 8.280 nan 0.000 0.524 92 L N 0.962 122.087 121.223 -0.165 0.000 2.141 92 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 92 L C 2.279 179.009 176.870 -0.234 0.000 1.094 92 L CA 1.521 56.205 54.840 -0.261 0.000 0.763 92 L CB -0.588 41.363 42.059 -0.180 0.000 0.908 92 L HN 0.130 nan 8.230 nan 0.000 0.437 93 R N -1.077 119.322 120.500 -0.169 0.000 2.092 93 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 93 R C 2.185 178.415 176.300 -0.117 0.000 1.119 93 R CA 1.680 57.701 56.100 -0.132 0.000 0.970 93 R CB -0.251 29.993 30.300 -0.094 0.000 0.864 93 R HN 0.577 nan 8.270 nan 0.000 0.440 94 Q N -0.084 119.626 119.800 -0.149 0.000 2.049 94 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 94 Q C 2.102 178.024 176.000 -0.129 0.000 0.971 94 Q CA 0.786 56.517 55.803 -0.119 0.000 0.833 94 Q CB 0.037 28.699 28.738 -0.126 0.000 0.896 94 Q HN 0.231 nan 8.270 nan 0.000 0.434 95 Q N 0.244 119.866 119.800 -0.296 0.000 2.135 95 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 95 Q C 2.196 178.170 176.000 -0.043 0.000 0.981 95 Q CA 1.057 56.725 55.803 -0.225 0.000 0.856 95 Q CB -0.616 27.880 28.738 -0.403 0.000 0.902 95 Q HN 0.425 nan 8.270 nan 0.000 0.425 96 C N 0.631 119.891 119.300 -0.067 0.000 2.462 96 C HA -0.085 4.375 4.460 -0.000 0.000 0.278 96 C C 2.561 177.579 174.990 0.047 0.000 1.253 96 C CA 0.591 59.613 59.018 0.006 0.000 1.713 96 C CB -1.269 26.454 27.740 -0.028 0.000 2.049 96 C HN 0.632 nan 8.230 nan 0.000 0.477 97 N N -0.798 117.918 118.700 0.026 0.000 2.061 97 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 97 N C 1.789 177.344 175.510 0.076 0.000 1.030 97 N CA 1.730 54.803 53.050 0.038 0.000 0.856 97 N CB -0.289 38.212 38.487 0.023 0.000 1.023 97 N HN 0.659 nan 8.380 nan 0.000 0.424 98 Y N 1.390 121.680 120.300 -0.018 0.000 2.128 98 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 98 Y C 2.892 178.840 175.900 0.080 0.000 1.154 98 Y CA 1.917 60.026 58.100 0.014 0.000 1.149 98 Y CB -0.792 37.671 38.460 0.006 0.000 0.976 98 Y HN -0.015 nan 8.280 nan 0.000 0.505 99 S N -1.026 114.781 115.700 0.179 0.000 2.370 99 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 99 S C 2.239 176.885 174.600 0.077 0.000 1.033 99 S CA 1.734 60.026 58.200 0.153 0.000 1.011 99 S CB -0.603 62.664 63.200 0.113 0.000 0.852 99 S HN 0.596 nan 8.310 nan 0.000 0.457 100 S N 1.265 116.982 115.700 0.028 0.000 2.355 100 S HA 0.086 4.556 4.470 -0.000 0.000 0.222 100 S C 1.805 176.377 174.600 -0.046 0.000 1.031 100 S CA 1.183 59.382 58.200 -0.001 0.000 0.993 100 S CB -0.447 62.755 63.200 0.004 0.000 0.859 100 S HN 0.431 nan 8.310 nan 0.000 0.453 101 L N 0.940 122.113 121.223 -0.084 0.000 1.976 101 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 101 L C 2.372 179.105 176.870 -0.229 0.000 1.071 101 L CA 1.108 55.869 54.840 -0.131 0.000 0.746 101 L CB -0.748 41.240 42.059 -0.119 0.000 0.890 101 L HN 0.195 nan 8.230 nan 0.000 0.432 102 V N -1.272 118.399 119.914 -0.405 0.000 2.453 102 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 102 V C 1.710 177.403 176.094 -0.668 0.000 1.048 102 V CA 1.722 63.640 62.300 -0.637 0.000 1.049 102 V CB -0.374 30.794 31.823 -1.091 0.000 0.672 102 V HN 0.281 nan 8.190 nan 0.000 0.457 103 F N -0.998 118.823 119.950 -0.216 0.000 2.706 103 F HA 0.339 4.866 4.527 0.000 0.000 0.308 103 F C 1.203 176.944 175.800 -0.098 0.000 1.095 103 F CA 0.162 58.083 58.000 -0.132 0.000 1.244 103 F CB -0.362 38.573 39.000 -0.108 0.000 1.063 103 F HN 0.155 nan 8.300 nan 0.000 0.582 104 N N 1.727 120.451 118.700 0.040 0.000 2.740 104 N HA -0.256 4.484 4.740 -0.000 0.000 0.248 104 N C -0.047 175.475 175.510 0.019 0.000 1.062 104 N CA 0.078 53.132 53.050 0.008 0.000 0.704 104 N CB -0.362 38.120 38.487 -0.008 0.000 0.968 104 N HN 0.366 nan 8.380 nan 0.000 0.547 105 R N 1.268 121.787 120.500 0.032 0.000 2.538 105 R HA 0.257 4.597 4.340 -0.000 0.000 0.292 105 R C -0.944 175.326 176.300 -0.051 0.000 1.008 105 R CA -0.722 55.371 56.100 -0.013 0.000 0.896 105 R CB 0.957 31.255 30.300 -0.003 0.000 1.187 105 R HN 0.065 nan 8.270 nan 0.000 0.440 106 K N 3.491 123.811 120.400 -0.133 0.000 2.412 106 K HA 0.049 4.369 4.320 -0.000 0.000 0.281 106 K C -0.048 176.465 176.600 -0.146 0.000 1.027 106 K CA -0.388 55.746 56.287 -0.255 0.000 0.989 106 K CB 0.616 32.748 32.500 -0.614 0.000 0.935 106 K HN 0.331 nan 8.250 nan 0.000 0.475 107 L N 3.095 124.336 121.223 0.029 0.000 2.462 107 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 107 L C -0.194 176.742 176.870 0.110 0.000 1.166 107 L CA 0.484 55.366 54.840 0.070 0.000 0.880 107 L CB 0.283 42.391 42.059 0.081 0.000 1.142 107 L HN 0.748 nan 8.230 nan 0.000 0.473 108 A N 4.838 127.657 122.820 -0.002 0.000 2.520 108 A HA 0.234 4.554 4.320 -0.000 0.000 0.245 108 A C 1.286 178.817 177.584 -0.088 0.000 1.072 108 A CA 0.052 52.054 52.037 -0.058 0.000 0.761 108 A CB 0.214 19.162 19.000 -0.087 0.000 1.004 108 A HN 0.814 nan 8.150 nan 0.000 0.499 109 V N 2.445 122.257 119.914 -0.169 0.000 2.392 109 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 109 V C 2.433 178.388 176.094 -0.232 0.000 1.059 109 V CA 2.491 64.671 62.300 -0.200 0.000 1.051 109 V CB -0.914 30.763 31.823 -0.244 0.000 0.658 109 V HN 1.103 nan 8.190 nan 0.000 0.455 110 E N 0.210 120.228 120.200 -0.303 0.000 2.204 110 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 110 E C 2.353 178.815 176.600 -0.230 0.000 0.989 110 E CA 1.160 57.397 56.400 -0.272 0.000 0.824 110 E CB -0.057 29.516 29.700 -0.213 0.000 0.756 110 E HN 0.509 nan 8.360 nan 0.000 0.477 111 R N -0.393 120.074 120.500 -0.055 0.000 2.153 111 R HA 0.065 4.405 4.340 -0.000 0.000 0.218 111 R C 2.146 178.463 176.300 0.029 0.000 1.072 111 R CA 0.971 57.137 56.100 0.110 0.000 0.990 111 R CB -0.091 30.247 30.300 0.064 0.000 0.889 111 R HN 0.205 nan 8.270 nan 0.000 0.452 112 A N -0.016 122.771 122.820 -0.056 0.000 1.933 112 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 112 A C 2.206 179.745 177.584 -0.075 0.000 1.175 112 A CA 1.624 53.616 52.037 -0.075 0.000 0.628 112 A CB -1.017 17.915 19.000 -0.113 0.000 0.814 112 A HN 0.519 nan 8.150 nan 0.000 0.444 113 G N -1.200 107.528 108.800 -0.120 0.000 2.404 113 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 113 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 113 G C 1.491 176.355 174.900 -0.059 0.000 1.174 113 G CA 1.040 46.070 45.100 -0.117 0.000 0.780 113 G HN 0.626 nan 8.290 nan 0.000 0.537 114 H N 0.677 119.744 119.070 -0.005 0.000 2.319 114 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 114 H C 2.761 178.100 175.328 0.019 0.000 1.097 114 H CA 1.313 57.365 56.048 0.007 0.000 1.285 114 H CB -0.559 29.198 29.762 -0.008 0.000 1.368 114 H HN 0.251 nan 8.280 nan 0.000 0.495 115 L N 0.228 121.544 121.223 0.154 0.000 1.970 115 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 115 L C 2.889 179.833 176.870 0.123 0.000 1.071 115 L CA 1.080 56.007 54.840 0.144 0.000 0.751 115 L CB -0.745 41.388 42.059 0.122 0.000 0.889 115 L HN 0.159 nan 8.230 nan 0.000 0.432 116 L N -0.561 120.686 121.223 0.039 0.000 2.013 116 L HA -0.342 3.998 4.340 -0.000 0.000 0.212 116 L C 3.010 179.868 176.870 -0.020 0.000 1.073 116 L CA 1.634 56.398 54.840 -0.125 0.000 0.753 116 L CB -0.805 41.038 42.059 -0.359 0.000 0.890 116 L HN 0.580 nan 8.230 nan 0.000 0.432 117 C N 0.667 120.029 119.300 0.103 0.000 2.393 117 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 117 C C 2.469 177.521 174.990 0.103 0.000 1.215 117 C CA 1.533 60.651 59.018 0.167 0.000 1.743 117 C CB -0.815 27.010 27.740 0.142 0.000 2.044 117 C HN 0.546 nan 8.230 nan 0.000 0.464 118 D N 0.106 120.550 120.400 0.074 0.000 2.182 118 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 118 D C 2.210 178.508 176.300 -0.002 0.000 0.986 118 D CA 1.239 55.264 54.000 0.043 0.000 0.847 118 D CB -0.491 40.336 40.800 0.045 0.000 0.942 118 D HN 0.685 nan 8.370 nan 0.000 0.467 119 K N 0.475 120.836 120.400 -0.066 0.000 2.062 119 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 119 K C 1.996 178.567 176.600 -0.049 0.000 1.051 119 K CA 0.981 57.162 56.287 -0.177 0.000 0.941 119 K CB 0.053 32.268 32.500 -0.475 0.000 0.719 119 K HN -0.005 nan 8.250 nan 0.000 0.440 120 A N 1.207 124.022 122.820 -0.009 0.000 1.969 120 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 120 A C 2.093 179.777 177.584 0.168 0.000 1.169 120 A CA 1.201 53.336 52.037 0.164 0.000 0.635 120 A CB -0.529 18.641 19.000 0.283 0.000 0.810 120 A HN 0.407 nan 8.150 nan 0.000 0.445 121 Q N 0.484 120.341 119.800 0.096 0.000 2.124 121 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 121 Q C 1.740 177.768 176.000 0.047 0.000 0.977 121 Q CA 1.964 57.805 55.803 0.062 0.000 0.850 121 Q CB -0.221 28.545 28.738 0.047 0.000 0.901 121 Q HN 0.724 nan 8.270 nan 0.000 0.429 122 K N 0.146 120.574 120.400 0.047 0.000 2.209 122 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 122 K C 1.405 178.020 176.600 0.025 0.000 1.048 122 K CA 1.082 57.385 56.287 0.027 0.000 0.940 122 K CB -0.074 32.434 32.500 0.014 0.000 0.729 122 K HN 0.312 nan 8.250 nan 0.000 0.451 123 N N 0.651 119.388 118.700 0.062 0.000 2.362 123 N HA -0.036 4.704 4.740 -0.000 0.000 0.204 123 N C 0.411 175.914 175.510 -0.011 0.000 1.166 123 N CA 0.701 53.759 53.050 0.012 0.000 0.831 123 N CB 0.475 38.967 38.487 0.008 0.000 1.008 123 N HN 0.245 nan 8.380 nan 0.000 0.472 124 T N -3.939 110.609 114.554 -0.009 0.000 3.144 124 T HA 0.130 4.480 4.350 -0.000 0.000 0.290 124 T C 0.896 175.550 174.700 -0.076 0.000 0.966 124 T CA -0.348 61.725 62.100 -0.045 0.000 0.907 124 T CB 0.620 69.468 68.868 -0.033 0.000 1.152 124 T HN -0.002 nan 8.240 nan 0.000 0.532 125 Q N 0.161 119.931 119.800 -0.050 0.000 2.143 125 Q HA 0.411 4.751 4.340 -0.000 0.000 0.242 125 Q C -0.532 175.454 176.000 -0.023 0.000 0.790 125 Q CA -0.086 55.685 55.803 -0.054 0.000 0.954 125 Q CB 1.177 29.898 28.738 -0.028 0.000 1.155 125 Q HN 0.362 nan 8.270 nan 0.000 0.474 126 S N 0.466 116.160 115.700 -0.010 0.000 2.472 126 S HA 0.299 4.769 4.470 -0.000 0.000 0.303 126 S C -1.139 173.486 174.600 0.042 0.000 1.099 126 S CA -0.565 57.649 58.200 0.022 0.000 1.077 126 S CB 0.828 64.034 63.200 0.010 0.000 1.031 126 S HN 0.296 nan 8.310 nan 0.000 0.487 127 Y N 2.266 122.537 120.300 -0.048 0.000 2.550 127 Y HA 0.368 4.918 4.550 -0.000 0.000 0.343 127 Y C 1.405 177.277 175.900 -0.046 0.000 1.245 127 Y CA 1.564 59.635 58.100 -0.048 0.000 1.462 127 Y CB 0.077 38.513 38.460 -0.039 0.000 1.340 127 Y HN 0.928 nan 8.280 nan 0.000 0.604 128 G N 2.208 110.485 108.800 -0.872 0.000 2.284 128 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.247 128 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.247 128 G C 0.530 175.231 174.900 -0.331 0.000 1.012 128 G CA 0.252 44.960 45.100 -0.654 0.000 0.618 128 G HN 1.290 nan 8.290 nan 0.000 0.521 129 G N -0.290 108.371 108.800 -0.231 0.000 2.532 129 G HA2 0.803 4.763 3.960 -0.000 0.000 0.291 129 G HA3 0.803 4.763 3.960 -0.000 0.000 0.291 129 G C -0.092 174.706 174.900 -0.170 0.000 1.349 129 G CA -0.023 44.969 45.100 -0.179 0.000 1.038 129 G HN 1.281 nan 8.290 nan 0.000 0.518 130 R N -1.045 119.349 120.500 -0.176 0.000 2.668 130 R HA 0.516 4.856 4.340 -0.000 0.000 0.272 130 R C -3.256 172.936 176.300 -0.180 0.000 1.019 130 R CA -1.478 54.531 56.100 -0.152 0.000 0.894 130 R CB 1.446 31.663 30.300 -0.137 0.000 1.228 130 R HN 0.257 nan 8.270 nan 0.000 0.460 131 P HA 0.026 nan 4.420 nan 0.000 0.270 131 P C -1.130 176.139 177.300 -0.052 0.000 1.223 131 P CA -0.120 62.962 63.100 -0.031 0.000 0.785 131 P CB 0.214 31.921 31.700 0.012 0.000 0.923 132 Y N -0.131 120.195 120.300 0.042 0.000 2.359 132 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 132 Y C 1.778 177.716 175.900 0.064 0.000 1.143 132 Y CA 0.432 58.574 58.100 0.071 0.000 1.318 132 Y CB 0.074 38.623 38.460 0.148 0.000 1.234 132 Y HN 0.387 nan 8.280 nan 0.000 0.522 133 G N 2.514 111.416 108.800 0.169 0.000 4.198 133 G HA2 0.431 4.391 3.960 -0.000 0.000 0.282 133 G HA3 0.431 4.391 3.960 -0.000 0.000 0.282 133 G C -1.248 173.730 174.900 0.130 0.000 1.262 133 G CA -0.162 45.009 45.100 0.118 0.000 1.473 133 G HN 0.512 nan 8.290 nan 0.000 0.624 134 V N -0.126 119.891 119.914 0.173 0.000 3.000 134 V HA 0.811 4.931 4.120 -0.000 0.000 0.300 134 V C -0.067 176.139 176.094 0.187 0.000 1.251 134 V CA -0.212 62.187 62.300 0.165 0.000 0.972 134 V CB 2.054 33.986 31.823 0.183 0.000 1.065 134 V HN 0.523 nan 8.190 nan 0.000 0.431 135 G N 4.780 113.660 108.800 0.133 0.000 2.410 135 G HA2 0.767 4.727 3.960 -0.000 0.000 0.330 135 G HA3 0.767 4.727 3.960 -0.000 0.000 0.330 135 G C -1.478 173.551 174.900 0.214 0.000 1.142 135 G CA -0.659 44.512 45.100 0.119 0.000 0.902 135 G HN 0.822 nan 8.290 nan 0.000 0.491 136 L N 0.328 121.734 121.223 0.306 0.000 2.409 136 L HA 0.525 4.865 4.340 -0.000 0.000 0.262 136 L C -0.690 176.283 176.870 0.172 0.000 0.992 136 L CA -0.742 54.237 54.840 0.231 0.000 0.817 136 L CB 2.555 44.741 42.059 0.212 0.000 1.350 136 L HN 0.233 nan 8.230 nan 0.000 0.411 137 L N 3.710 125.000 121.223 0.112 0.000 2.319 137 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 137 L C -0.992 175.925 176.870 0.078 0.000 1.005 137 L CA -0.396 54.500 54.840 0.094 0.000 0.828 137 L CB 1.893 44.003 42.059 0.086 0.000 1.227 137 L HN 0.437 nan 8.230 nan 0.000 0.415 138 I N 4.984 125.592 120.570 0.063 0.000 2.378 138 I HA 0.457 4.627 4.170 -0.000 0.000 0.291 138 I C 0.034 176.193 176.117 0.070 0.000 0.992 138 I CA -0.369 60.954 61.300 0.038 0.000 1.154 138 I CB 1.747 39.736 38.000 -0.020 0.000 1.315 138 I HN 0.464 nan 8.210 nan 0.000 0.448 139 I N 2.306 122.943 120.570 0.112 0.000 2.797 139 I HA 1.066 5.236 4.170 -0.000 0.000 0.307 139 I C -0.180 176.034 176.117 0.162 0.000 1.033 139 I CA -0.533 60.862 61.300 0.158 0.000 1.071 139 I CB 2.302 40.418 38.000 0.193 0.000 1.255 139 I HN 0.646 nan 8.210 nan 0.000 0.445 140 G N 2.418 111.339 108.800 0.202 0.000 2.442 140 G HA2 0.369 4.329 3.960 -0.000 0.000 0.296 140 G HA3 0.369 4.329 3.960 -0.000 0.000 0.296 140 G C -2.654 172.438 174.900 0.320 0.000 1.564 140 G CA -0.575 44.649 45.100 0.207 0.000 0.828 140 G HN 0.706 nan 8.290 nan 0.000 0.571 141 Y N 2.565 122.982 120.300 0.196 0.000 2.402 141 Y HA 0.525 5.075 4.550 -0.000 0.000 0.332 141 Y C -0.178 175.850 175.900 0.214 0.000 0.960 141 Y CA -0.808 57.397 58.100 0.174 0.000 1.228 141 Y CB 1.071 39.577 38.460 0.076 0.000 1.120 141 Y HN 0.830 nan 8.280 nan 0.000 0.491 142 D N 2.224 122.569 120.400 -0.092 0.000 2.668 142 D HA 0.237 4.877 4.640 -0.000 0.000 0.249 142 D C 0.518 176.665 176.300 -0.255 0.000 1.150 142 D CA -0.602 53.340 54.000 -0.096 0.000 1.090 142 D CB 0.670 41.461 40.800 -0.015 0.000 1.244 142 D HN 0.312 nan 8.370 nan 0.000 0.636 143 K N -1.119 119.189 120.400 -0.154 0.000 2.442 143 K HA -0.029 4.291 4.320 -0.000 0.000 0.198 143 K C 0.710 177.244 176.600 -0.110 0.000 1.044 143 K CA 1.074 57.284 56.287 -0.130 0.000 0.948 143 K CB -0.130 32.318 32.500 -0.087 0.000 0.762 143 K HN 0.458 nan 8.250 nan 0.000 0.472 144 S N -1.033 114.626 115.700 -0.068 0.000 2.651 144 S HA 0.365 4.835 4.470 -0.000 0.000 0.246 144 S C 0.437 175.001 174.600 -0.061 0.000 1.039 144 S CA -0.198 58.001 58.200 -0.001 0.000 1.013 144 S CB 0.808 64.067 63.200 0.098 0.000 0.861 144 S HN 0.405 nan 8.310 nan 0.000 0.485 145 G N 1.142 109.757 108.800 -0.309 0.000 2.587 145 G HA2 0.277 4.237 3.960 -0.000 0.000 0.212 145 G HA3 0.277 4.237 3.960 -0.000 0.000 0.212 145 G C -0.068 174.585 174.900 -0.411 0.000 1.327 145 G CA -0.501 44.346 45.100 -0.422 0.000 0.898 145 G HN 1.393 nan 8.290 nan 0.000 0.551 146 A N 0.151 122.926 122.820 -0.075 0.000 2.340 146 A HA 0.742 5.062 4.320 -0.000 0.000 0.268 146 A C 0.105 177.495 177.584 -0.323 0.000 1.100 146 A CA 0.181 52.269 52.037 0.084 0.000 0.803 146 A CB 0.391 19.520 19.000 0.215 0.000 1.043 146 A HN 1.092 nan 8.150 nan 0.000 0.488 147 H N 0.217 119.343 119.070 0.093 0.000 2.930 147 H HA 0.546 5.102 4.556 -0.000 0.000 0.371 147 H C -1.769 173.587 175.328 0.046 0.000 1.169 147 H CA -0.555 55.515 56.048 0.036 0.000 1.157 147 H CB 1.803 31.567 29.762 0.002 0.000 1.789 147 H HN 0.560 nan 8.280 nan 0.000 0.547 148 L N 2.935 124.237 121.223 0.133 0.000 2.409 148 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 148 L C -1.917 174.989 176.870 0.061 0.000 0.980 148 L CA -0.553 54.343 54.840 0.092 0.000 0.826 148 L CB 1.501 43.605 42.059 0.075 0.000 1.268 148 L HN 0.360 nan 8.230 nan 0.000 0.407 149 L N 3.824 125.081 121.223 0.056 0.000 2.381 149 L HA 0.606 4.946 4.340 -0.000 0.000 0.268 149 L C -0.559 176.348 176.870 0.060 0.000 0.997 149 L CA -0.188 54.674 54.840 0.038 0.000 0.818 149 L CB 2.013 44.081 42.059 0.015 0.000 1.310 149 L HN 0.688 nan 8.230 nan 0.000 0.416 150 E N 2.554 122.790 120.200 0.060 0.000 2.155 150 E HA 0.268 4.618 4.350 -0.000 0.000 0.264 150 E C -1.795 174.868 176.600 0.105 0.000 0.886 150 E CA -0.596 55.849 56.400 0.076 0.000 0.752 150 E CB 1.168 30.893 29.700 0.041 0.000 1.133 150 E HN 0.398 nan 8.360 nan 0.000 0.414 151 F N 4.366 124.308 119.950 -0.013 0.000 2.415 151 F HA 0.359 4.886 4.527 0.000 0.000 0.348 151 F C -0.781 175.014 175.800 -0.008 0.000 1.119 151 F CA -0.447 57.541 58.000 -0.021 0.000 1.069 151 F CB 1.090 40.068 39.000 -0.036 0.000 1.124 151 F HN 0.296 nan 8.300 nan 0.000 0.472 152 Q N 7.551 126.815 119.800 -0.895 0.000 2.333 152 Q HA 0.296 4.636 4.340 -0.000 0.000 0.267 152 Q C -2.064 173.323 176.000 -1.022 0.000 1.012 152 Q CA -2.207 53.144 55.803 -0.754 0.000 0.824 152 Q CB 1.806 30.348 28.738 -0.326 0.000 1.290 152 Q HN 0.433 nan 8.270 nan 0.000 0.449 153 P HA -0.222 nan 4.420 nan 0.000 0.220 153 P C 1.052 178.265 177.300 -0.144 0.000 1.142 153 P CA 1.642 64.567 63.100 -0.292 0.000 0.801 153 P CB 0.302 31.970 31.700 -0.054 0.000 0.764 154 S N -2.341 113.249 115.700 -0.183 0.000 2.515 154 S HA 0.134 4.604 4.470 -0.000 0.000 0.231 154 S C 1.595 176.157 174.600 -0.064 0.000 0.987 154 S CA 0.639 58.785 58.200 -0.090 0.000 0.936 154 S CB -1.122 62.026 63.200 -0.086 0.000 0.766 154 S HN 0.294 nan 8.310 nan 0.000 0.528 155 G N 1.178 109.906 108.800 -0.120 0.000 2.131 155 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 155 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 155 G C -0.456 174.443 174.900 -0.002 0.000 1.000 155 G CA -0.304 44.802 45.100 0.009 0.000 0.680 155 G HN 0.488 nan 8.290 nan 0.000 0.514 156 N N 0.303 118.943 118.700 -0.099 0.000 2.469 156 N HA 0.509 5.249 4.740 -0.000 0.000 0.253 156 N C -0.299 175.189 175.510 -0.037 0.000 0.970 156 N CA -0.113 52.906 53.050 -0.051 0.000 0.940 156 N CB 2.167 40.615 38.487 -0.065 0.000 1.128 156 N HN 0.107 nan 8.380 nan 0.000 0.503 157 V N 1.943 121.875 119.914 0.030 0.000 2.495 157 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 157 V C 0.224 176.320 176.094 0.004 0.000 1.031 157 V CA -0.408 61.922 62.300 0.050 0.000 0.871 157 V CB 1.919 33.790 31.823 0.081 0.000 0.988 157 V HN 0.537 nan 8.190 nan 0.000 0.432 158 T N 3.355 117.910 114.554 0.001 0.000 2.893 158 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 158 T C -0.720 173.969 174.700 -0.019 0.000 1.027 158 T CA -0.550 61.541 62.100 -0.014 0.000 0.988 158 T CB 2.134 70.996 68.868 -0.009 0.000 1.043 158 T HN 0.788 nan 8.240 nan 0.000 0.461 159 E N 2.492 122.669 120.200 -0.039 0.000 2.227 159 E HA 0.622 4.972 4.350 -0.000 0.000 0.282 159 E C -1.087 175.457 176.600 -0.092 0.000 1.015 159 E CA -0.473 55.897 56.400 -0.049 0.000 0.823 159 E CB 0.527 30.199 29.700 -0.047 0.000 1.081 159 E HN 0.433 nan 8.360 nan 0.000 0.396 160 L N 3.051 124.217 121.223 -0.096 0.000 2.403 160 L HA 0.320 4.660 4.340 -0.000 0.000 0.253 160 L C -0.199 176.580 176.870 -0.151 0.000 1.045 160 L CA -0.966 53.800 54.840 -0.124 0.000 0.845 160 L CB 0.824 42.881 42.059 -0.003 0.000 1.447 160 L HN 0.631 nan 8.230 nan 0.000 0.411 161 Y N 0.112 120.430 120.300 0.030 0.000 2.420 161 Y HA 0.350 4.900 4.550 -0.000 0.000 0.292 161 Y C 1.242 177.164 175.900 0.037 0.000 1.119 161 Y CA 0.617 58.733 58.100 0.027 0.000 1.229 161 Y CB 0.420 38.889 38.460 0.015 0.000 1.026 161 Y HN 0.612 nan 8.280 nan 0.000 0.554 162 G N -1.987 106.923 108.800 0.183 0.000 2.576 162 G HA2 0.490 4.450 3.960 -0.000 0.000 0.290 162 G HA3 0.490 4.450 3.960 -0.000 0.000 0.290 162 G C -1.274 173.688 174.900 0.105 0.000 1.442 162 G CA -0.036 45.143 45.100 0.132 0.000 0.792 162 G HN -0.072 nan 8.290 nan 0.000 0.491 163 T N -2.011 112.600 114.554 0.094 0.000 2.672 163 T HA 0.725 5.075 4.350 -0.000 0.000 0.302 163 T C -1.642 173.103 174.700 0.076 0.000 1.863 163 T CA 0.797 62.946 62.100 0.080 0.000 0.979 163 T CB 0.720 69.627 68.868 0.065 0.000 1.905 163 T HN 2.477 nan 8.240 nan 0.000 0.507 164 A N 1.161 124.020 122.820 0.066 0.000 2.606 164 A HA 0.905 5.225 4.320 -0.000 0.000 0.293 164 A C -1.353 176.260 177.584 0.050 0.000 1.082 164 A CA -0.575 51.498 52.037 0.059 0.000 0.685 164 A CB 1.136 20.171 19.000 0.059 0.000 1.284 164 A HN 1.474 nan 8.150 nan 0.000 0.408 165 I N -1.852 118.746 120.570 0.047 0.000 2.994 165 I HA 0.955 5.125 4.170 -0.000 0.000 0.306 165 I C 0.311 176.452 176.117 0.040 0.000 1.195 165 I CA -0.378 60.946 61.300 0.040 0.000 1.001 165 I CB 1.993 40.018 38.000 0.041 0.000 1.244 165 I HN 2.083 nan 8.210 nan 0.000 0.437 166 G N 2.181 111.002 108.800 0.035 0.000 2.384 166 G HA2 0.287 4.247 3.960 -0.000 0.000 0.204 166 G HA3 0.287 4.247 3.960 -0.000 0.000 0.204 166 G C -0.577 174.341 174.900 0.030 0.000 1.237 166 G CA -0.307 44.813 45.100 0.034 0.000 1.060 166 G HN 1.551 nan 8.290 nan 0.000 0.514 167 A N -0.036 122.801 122.820 0.029 0.000 2.451 167 A HA 0.661 4.981 4.320 -0.000 0.000 0.266 167 A C 1.400 178.999 177.584 0.025 0.000 1.119 167 A CA 1.400 53.452 52.037 0.025 0.000 0.786 167 A CB -0.455 18.559 19.000 0.023 0.000 1.061 167 A HN 1.876 nan 8.150 nan 0.000 0.503 168 R N 1.106 121.620 120.500 0.023 0.000 3.963 168 R HA -0.247 4.093 4.340 -0.000 0.000 0.394 168 R C 1.651 177.967 176.300 0.027 0.000 1.131 168 R CA 1.065 57.179 56.100 0.023 0.000 1.059 168 R CB -2.657 27.655 30.300 0.020 0.000 1.614 168 R HN 1.146 nan 8.270 nan 0.000 0.546 169 S N 0.534 116.252 115.700 0.030 0.000 2.381 169 S HA -0.372 4.098 4.470 -0.000 0.000 0.230 169 S C 1.751 176.375 174.600 0.041 0.000 1.052 169 S CA 1.668 59.889 58.200 0.036 0.000 1.068 169 S CB -0.244 62.977 63.200 0.036 0.000 0.918 169 S HN 0.448 nan 8.310 nan 0.000 0.448 170 Q N 2.335 122.157 119.800 0.038 0.000 2.325 170 Q HA -0.012 4.328 4.340 -0.000 0.000 0.211 170 Q C 1.877 177.907 176.000 0.050 0.000 0.988 170 Q CA 1.776 57.604 55.803 0.042 0.000 0.887 170 Q CB -1.325 27.433 28.738 0.034 0.000 0.915 170 Q HN 0.686 nan 8.270 nan 0.000 0.440 171 G N -0.242 108.585 108.800 0.045 0.000 2.524 171 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 171 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 171 G C 1.424 176.371 174.900 0.078 0.000 1.239 171 G CA 1.090 46.220 45.100 0.050 0.000 0.798 171 G HN 0.537 nan 8.290 nan 0.000 0.557 172 A N 0.337 123.197 122.820 0.067 0.000 2.019 172 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 172 A C 2.205 179.888 177.584 0.164 0.000 1.164 172 A CA 2.162 54.262 52.037 0.105 0.000 0.644 172 A CB -0.388 18.644 19.000 0.055 0.000 0.805 172 A HN 0.434 nan 8.150 nan 0.000 0.449 173 K N -0.772 119.693 120.400 0.109 0.000 2.147 173 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 173 K C 1.844 178.500 176.600 0.093 0.000 1.049 173 K CA 1.755 58.100 56.287 0.097 0.000 0.936 173 K CB -0.179 32.362 32.500 0.068 0.000 0.722 173 K HN 0.478 nan 8.250 nan 0.000 0.446 174 T N -0.176 114.437 114.554 0.098 0.000 2.770 174 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 174 T C 1.344 176.097 174.700 0.087 0.000 1.039 174 T CA 1.171 63.317 62.100 0.078 0.000 1.142 174 T CB -0.503 68.408 68.868 0.072 0.000 0.868 174 T HN 0.331 nan 8.240 nan 0.000 0.435 175 Y N 2.365 122.675 120.300 0.018 0.000 2.040 175 Y HA -0.226 4.324 4.550 -0.000 0.000 0.275 175 Y C 1.986 177.896 175.900 0.016 0.000 1.171 175 Y CA 1.380 59.489 58.100 0.016 0.000 1.123 175 Y CB -0.723 37.747 38.460 0.017 0.000 0.963 175 Y HN 0.111 nan 8.280 nan 0.000 0.493 176 L N 0.113 121.350 121.223 0.024 0.000 2.046 176 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 176 L C 2.508 179.324 176.870 -0.090 0.000 1.077 176 L CA 1.935 56.737 54.840 -0.062 0.000 0.747 176 L CB -0.729 41.389 42.059 0.098 0.000 0.896 176 L HN 0.305 nan 8.230 nan 0.000 0.432 177 E N -0.310 119.872 120.200 -0.030 0.000 2.331 177 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 177 E C 2.298 178.857 176.600 -0.068 0.000 1.008 177 E CA 0.674 57.060 56.400 -0.024 0.000 0.843 177 E CB 0.213 29.918 29.700 0.007 0.000 0.761 177 E HN 0.192 nan 8.360 nan 0.000 0.507 178 R N -0.719 119.705 120.500 -0.126 0.000 2.102 178 R HA 0.072 4.412 4.340 -0.000 0.000 0.208 178 R C 1.740 177.919 176.300 -0.203 0.000 1.131 178 R CA 1.343 57.357 56.100 -0.143 0.000 1.054 178 R CB -0.481 29.738 30.300 -0.135 0.000 0.954 178 R HN 0.074 nan 8.270 nan 0.000 0.465 179 T N 2.747 117.090 114.554 -0.352 0.000 3.139 179 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 179 T C 1.057 175.631 174.700 -0.210 0.000 1.164 179 T CA 0.003 61.889 62.100 -0.355 0.000 1.075 179 T CB -0.460 68.008 68.868 -0.667 0.000 0.904 179 T HN -0.024 nan 8.240 nan 0.000 0.540 184 G N 2.162 110.972 108.800 0.016 0.000 2.199 184 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 184 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 184 G C 0.221 175.073 174.900 -0.080 0.000 0.982 184 G CA 0.373 45.474 45.100 0.001 0.000 0.632 184 G HN 0.634 nan 8.290 nan 0.000 0.529 185 N N 0.435 119.037 118.700 -0.162 0.000 2.609 185 N HA 0.421 5.161 4.740 -0.000 0.000 0.268 185 N C -1.081 174.284 175.510 -0.242 0.000 1.106 185 N CA -1.385 51.570 53.050 -0.159 0.000 0.823 185 N CB 1.722 40.161 38.487 -0.081 0.000 1.263 185 N HN 0.010 nan 8.380 nan 0.000 0.533 186 P HA -0.130 nan 4.420 nan 0.000 0.215 186 P C 0.466 177.725 177.300 -0.068 0.000 1.157 186 P CA 1.105 64.038 63.100 -0.279 0.000 0.863 186 P CB 0.409 31.997 31.700 -0.188 0.000 0.787 187 D N -0.066 120.329 120.400 -0.009 0.000 2.172 187 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 187 D C 1.900 178.267 176.300 0.112 0.000 0.999 187 D CA 1.153 55.211 54.000 0.096 0.000 0.856 187 D CB -0.087 40.718 40.800 0.009 0.000 0.934 187 D HN 0.270 nan 8.370 nan 0.000 0.453 188 E N 0.438 120.653 120.200 0.025 0.000 2.076 188 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 188 E C 2.530 179.154 176.600 0.040 0.000 0.979 188 E CA -0.067 56.351 56.400 0.030 0.000 0.807 188 E CB -0.359 29.339 29.700 -0.004 0.000 0.761 188 E HN 0.336 nan 8.360 nan 0.000 0.454 189 L N 0.833 122.058 121.223 0.004 0.000 2.042 189 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 189 L C 2.455 179.341 176.870 0.026 0.000 1.076 189 L CA 1.052 55.900 54.840 0.013 0.000 0.749 189 L CB -0.294 41.757 42.059 -0.013 0.000 0.893 189 L HN 0.125 nan 8.230 nan 0.000 0.432 190 I N -0.514 120.062 120.570 0.011 0.000 2.179 190 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 190 I C 2.519 178.639 176.117 0.006 0.000 1.088 190 I CA 1.348 62.605 61.300 -0.072 0.000 1.357 190 I CB -0.405 37.428 38.000 -0.279 0.000 1.051 190 I HN 0.213 nan 8.210 nan 0.000 0.409 191 K N 0.915 121.418 120.400 0.171 0.000 2.074 191 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 191 K C 2.210 178.871 176.600 0.102 0.000 1.048 191 K CA 1.739 58.142 56.287 0.193 0.000 0.926 191 K CB -0.258 32.336 32.500 0.156 0.000 0.713 191 K HN 0.360 nan 8.250 nan 0.000 0.444 192 A N 0.635 123.513 122.820 0.097 0.000 1.968 192 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 192 A C 2.314 179.974 177.584 0.126 0.000 1.169 192 A CA 1.678 53.797 52.037 0.137 0.000 0.638 192 A CB -0.746 18.335 19.000 0.135 0.000 0.812 192 A HN 0.439 nan 8.150 nan 0.000 0.446 193 G N -0.783 108.056 108.800 0.065 0.000 2.421 193 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 193 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 193 G C 1.344 176.236 174.900 -0.013 0.000 1.143 193 G CA 1.178 46.300 45.100 0.037 0.000 0.784 193 G HN 0.314 nan 8.290 nan 0.000 0.541 194 V N 0.219 120.117 119.914 -0.026 0.000 2.788 194 V HA -0.002 4.118 4.120 -0.000 0.000 0.251 194 V C 2.337 178.376 176.094 -0.091 0.000 1.068 194 V CA 1.624 63.896 62.300 -0.046 0.000 1.090 194 V CB 0.151 31.970 31.823 -0.007 0.000 0.710 194 V HN 0.501 nan 8.190 nan 0.000 0.467 195 E N 0.195 120.325 120.200 -0.117 0.000 2.358 195 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 195 E C 2.112 178.304 176.600 -0.680 0.000 1.010 195 E CA 0.886 57.126 56.400 -0.268 0.000 0.856 195 E CB 0.045 29.666 29.700 -0.133 0.000 0.795 195 E HN 0.597 nan 8.360 nan 0.000 0.504 196 A N 0.683 123.188 122.820 -0.524 0.000 1.911 196 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 196 A C 2.010 179.454 177.584 -0.233 0.000 1.189 196 A CA 0.302 52.021 52.037 -0.530 0.000 0.639 196 A CB -0.297 18.730 19.000 0.046 0.000 0.839 196 A HN 0.351 nan 8.150 nan 0.000 0.449 197 I N 0.924 121.416 120.570 -0.131 0.000 2.454 197 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 197 I C 2.312 178.380 176.117 -0.081 0.000 1.156 197 I CA 1.857 63.116 61.300 -0.069 0.000 1.433 197 I CB 0.086 38.061 38.000 -0.041 0.000 1.082 197 I HN 0.373 nan 8.210 nan 0.000 0.432 198 S N -0.793 114.832 115.700 -0.125 0.000 2.461 198 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 198 S C 1.840 176.379 174.600 -0.101 0.000 1.005 198 S CA 0.443 58.584 58.200 -0.099 0.000 0.942 198 S CB -0.363 62.774 63.200 -0.105 0.000 0.776 198 S HN 0.455 nan 8.310 nan 0.000 0.514 199 Q N 1.566 121.273 119.800 -0.153 0.000 2.541 199 Q HA 0.196 4.536 4.340 -0.000 0.000 0.215 199 Q C 0.736 176.716 176.000 -0.035 0.000 0.977 199 Q CA 0.587 56.327 55.803 -0.105 0.000 0.934 199 Q CB -0.345 28.312 28.738 -0.136 0.000 0.988 199 Q HN 0.529 nan 8.270 nan 0.000 0.521 200 S N -1.139 114.542 115.700 -0.031 0.000 2.846 200 S HA 0.313 4.783 4.470 -0.000 0.000 0.249 200 S C -0.111 174.488 174.600 -0.002 0.000 1.028 200 S CA -0.376 57.821 58.200 -0.005 0.000 1.043 200 S CB 0.449 63.652 63.200 0.005 0.000 0.990 200 S HN 0.190 nan 8.310 nan 0.000 0.564 201 L N 0.952 122.169 121.223 -0.010 0.000 2.567 201 L HA 0.578 4.918 4.340 -0.000 0.000 0.238 201 L C 1.394 178.266 176.870 0.003 0.000 1.168 201 L CA -0.306 54.532 54.840 -0.002 0.000 0.817 201 L CB 0.477 42.530 42.059 -0.009 0.000 1.409 201 L HN 0.231 nan 8.230 nan 0.000 0.502 202 R N -1.134 119.370 120.500 0.007 0.000 1.778 202 R HA -0.113 4.227 4.340 -0.000 0.000 0.029 202 R C 0.825 177.132 176.300 0.012 0.000 0.821 202 R CA 0.623 56.728 56.100 0.009 0.000 3.483 202 R CB -0.802 29.504 30.300 0.010 0.000 0.790 202 R HN 0.725 nan 8.270 nan 0.000 0.574 203 D N 0.716 121.126 120.400 0.016 0.000 2.087 203 D HA -0.095 4.545 4.640 -0.000 0.000 0.218 203 D C 0.471 176.784 176.300 0.022 0.000 0.982 203 D CA 1.951 55.963 54.000 0.020 0.000 0.900 203 D CB 0.164 40.980 40.800 0.027 0.000 1.072 203 D HN 0.481 nan 8.370 nan 0.000 0.459 211 S N 1.778 117.461 115.700 -0.028 0.000 2.592 211 S HA 0.879 5.349 4.470 -0.000 0.000 0.275 211 S C -1.626 172.960 174.600 -0.023 0.000 1.169 211 S CA -0.309 57.885 58.200 -0.010 0.000 0.958 211 S CB 0.748 63.955 63.200 0.011 0.000 1.095 211 S HN 0.550 nan 8.310 nan 0.000 0.471 212 I N 2.973 123.529 120.570 -0.024 0.000 2.769 212 I HA 0.863 5.033 4.170 -0.000 0.000 0.298 212 I C -0.238 175.839 176.117 -0.068 0.000 1.128 212 I CA -0.626 60.642 61.300 -0.054 0.000 1.031 212 I CB 2.239 40.166 38.000 -0.123 0.000 1.235 212 I HN 0.729 nan 8.210 nan 0.000 0.423 213 A N 5.532 128.268 122.820 -0.141 0.000 2.475 213 A HA 0.938 5.258 4.320 -0.000 0.000 0.301 213 A C -1.356 176.018 177.584 -0.349 0.000 1.059 213 A CA -0.549 51.275 52.037 -0.355 0.000 0.710 213 A CB 1.731 20.469 19.000 -0.437 0.000 1.288 213 A HN 0.738 nan 8.150 nan 0.000 0.408 214 I N 0.932 121.215 120.570 -0.478 0.000 2.994 214 I HA 0.789 4.959 4.170 -0.000 0.000 0.306 214 I C -1.764 174.177 176.117 -0.293 0.000 1.195 214 I CA -0.955 60.195 61.300 -0.251 0.000 1.001 214 I CB 2.210 40.204 38.000 -0.010 0.000 1.244 214 I HN 0.714 nan 8.210 nan 0.000 0.437 215 V N 5.055 124.918 119.914 -0.084 0.000 3.000 215 V HA 0.992 5.112 4.120 -0.000 0.000 0.300 215 V C -0.748 175.298 176.094 -0.081 0.000 1.251 215 V CA 0.549 62.843 62.300 -0.011 0.000 0.972 215 V CB 1.832 33.756 31.823 0.169 0.000 1.065 215 V HN 1.110 nan 8.190 nan 0.000 0.431 216 G N 3.393 112.037 108.800 -0.259 0.000 2.356 216 G HA2 0.324 4.284 3.960 -0.000 0.000 0.294 216 G HA3 0.324 4.284 3.960 -0.000 0.000 0.294 216 G C -0.087 174.202 174.900 -1.019 0.000 1.423 216 G CA 0.114 44.723 45.100 -0.818 0.000 0.806 216 G HN 1.017 nan 8.290 nan 0.000 0.527 217 K N -1.006 118.356 120.400 -1.730 0.000 2.170 217 K HA -0.273 4.047 4.320 -0.000 0.000 0.217 217 K C 0.269 176.653 176.600 -0.361 0.000 0.877 217 K CA 2.665 58.355 56.287 -0.994 0.000 0.997 217 K CB -0.137 32.046 32.500 -0.528 0.000 0.964 217 K HN 0.382 nan 8.250 nan 0.000 0.519 218 D N -0.013 120.233 120.400 -0.257 0.000 3.018 218 D HA 0.226 4.866 4.640 -0.000 0.000 0.331 218 D C -1.293 174.971 176.300 -0.061 0.000 1.334 218 D CA 0.133 54.078 54.000 -0.092 0.000 0.900 218 D CB 1.259 42.040 40.800 -0.032 0.000 1.059 218 D HN 0.127 nan 8.370 nan 0.000 0.498 219 T N 1.494 115.992 114.554 -0.093 0.000 3.483 219 T HA 0.282 4.632 4.350 -0.000 0.000 0.329 219 T C -2.885 171.811 174.700 -0.007 0.000 1.014 219 T CA -1.061 61.021 62.100 -0.030 0.000 1.056 219 T CB 2.954 71.814 68.868 -0.012 0.000 1.090 219 T HN -0.073 nan 8.240 nan 0.000 0.460 220 P HA 0.318 nan 4.420 nan 0.000 0.279 220 P C -0.133 177.220 177.300 0.088 0.000 1.239 220 P CA -0.645 62.507 63.100 0.087 0.000 0.789 220 P CB 0.621 32.369 31.700 0.079 0.000 0.933 221 F N 3.997 123.946 119.950 -0.003 0.000 2.512 221 F HA 0.028 4.555 4.527 -0.000 0.000 0.406 221 F C 0.109 175.858 175.800 -0.086 0.000 0.990 221 F CA 1.271 59.249 58.000 -0.037 0.000 1.137 221 F CB -0.299 38.677 39.000 -0.039 0.000 0.960 221 F HN 0.320 nan 8.300 nan 0.000 0.533 222 T N 5.276 119.555 114.554 -0.459 0.000 2.909 222 T HA 0.622 4.972 4.350 -0.000 0.000 0.299 222 T C -0.491 173.777 174.700 -0.720 0.000 1.073 222 T CA -0.940 60.905 62.100 -0.425 0.000 0.999 222 T CB 1.512 70.147 68.868 -0.389 0.000 1.098 222 T HN 0.461 nan 8.240 nan 0.000 0.477 223 I N 2.533 122.803 120.570 -0.499 0.000 2.336 223 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 223 I C -1.035 174.825 176.117 -0.428 0.000 0.991 223 I CA -0.955 60.104 61.300 -0.402 0.000 1.227 223 I CB 0.921 38.856 38.000 -0.108 0.000 1.366 223 I HN 0.628 nan 8.210 nan 0.000 0.466 224 Y N 4.317 124.574 120.300 -0.072 0.000 2.334 224 Y HA 0.433 4.983 4.550 -0.000 0.000 0.336 224 Y C -0.233 175.643 175.900 -0.041 0.000 0.960 224 Y CA -1.031 57.039 58.100 -0.050 0.000 1.164 224 Y CB 0.929 39.349 38.460 -0.067 0.000 1.155 224 Y HN 0.412 nan 8.280 nan 0.000 0.478 225 D N 1.644 122.123 120.400 0.132 0.000 2.619 225 D HA 0.523 5.163 4.640 -0.000 0.000 0.241 225 D C 0.512 176.844 176.300 0.053 0.000 1.087 225 D CA 0.460 54.500 54.000 0.066 0.000 0.851 225 D CB 2.479 43.305 40.800 0.043 0.000 1.474 225 D HN 0.737 nan 8.370 nan 0.000 0.478 226 G N 2.845 111.657 108.800 0.020 0.000 2.552 226 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.265 226 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.265 226 G C 1.016 175.928 174.900 0.019 0.000 1.234 226 G CA 0.783 45.886 45.100 0.006 0.000 0.944 226 G HN 0.506 nan 8.290 nan 0.000 0.568 227 E N -0.335 119.873 120.200 0.014 0.000 2.277 227 E HA -0.185 4.165 4.350 -0.000 0.000 0.216 227 E C 2.654 179.266 176.600 0.020 0.000 1.068 227 E CA 3.362 59.769 56.400 0.012 0.000 0.866 227 E CB -1.267 28.439 29.700 0.010 0.000 0.749 227 E HN 1.693 nan 8.360 nan 0.000 0.465 228 A N 0.682 123.526 122.820 0.039 0.000 2.076 228 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 228 A C 2.257 179.861 177.584 0.032 0.000 1.160 228 A CA 1.789 53.847 52.037 0.036 0.000 0.653 228 A CB -0.471 18.605 19.000 0.127 0.000 0.801 228 A HN 0.428 nan 8.150 nan 0.000 0.455 229 V N -4.680 115.277 119.914 0.073 0.000 3.578 229 V HA 0.550 4.670 4.120 -0.000 0.000 0.290 229 V C 1.936 178.141 176.094 0.185 0.000 1.376 229 V CA 0.603 62.992 62.300 0.148 0.000 1.083 229 V CB -0.660 31.190 31.823 0.044 0.000 0.911 229 V HN 0.406 nan 8.190 nan 0.000 0.433 230 A N 2.641 125.507 122.820 0.076 0.000 1.917 230 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 230 A C 2.054 179.638 177.584 0.000 0.000 1.182 230 A CA 2.272 54.325 52.037 0.028 0.000 0.633 230 A CB -0.566 18.431 19.000 -0.004 0.000 0.819 230 A HN 0.707 nan 8.150 nan 0.000 0.448 231 K N -0.960 119.404 120.400 -0.060 0.000 2.665 231 K HA -0.051 4.269 4.320 -0.000 0.000 0.196 231 K C -0.219 176.120 176.600 -0.435 0.000 1.021 231 K CA 0.776 56.920 56.287 -0.240 0.000 1.066 231 K CB -0.584 31.716 32.500 -0.334 0.000 0.849 231 K HN 0.632 nan 8.250 nan 0.000 0.500 232 Y N -0.115 120.149 120.300 -0.060 0.000 2.563 232 Y HA 0.359 4.909 4.550 -0.000 0.000 0.250 232 Y C 0.918 176.790 175.900 -0.046 0.000 1.126 232 Y CA -0.723 57.345 58.100 -0.053 0.000 1.231 232 Y CB 0.696 39.123 38.460 -0.055 0.000 1.288 232 Y HN -0.093 nan 8.280 nan 0.000 0.537 233 I N 0.000 120.609 120.570 0.066 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 38.006 38.000 0.010 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494