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 3gpt_1_E 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 0.000 175.419 175.510 -0.152 0.000 1.280 2 N CA 0.000 52.748 53.050 -0.503 0.000 0.885 2 N CB 0.000 38.229 38.487 -0.429 0.000 1.341 5 R N 1.137 121.398 120.500 -0.398 0.000 2.265 5 R HA -0.364 3.976 4.340 0.000 0.000 0.256 5 R C 1.623 177.690 176.300 -0.389 0.000 1.120 5 R CA 2.875 58.546 56.100 -0.716 0.000 0.956 5 R CB -1.097 28.808 30.300 -0.659 0.000 0.925 5 R HN 0.610 nan 8.270 nan 0.000 0.448 6 N N 0.002 118.591 118.700 -0.184 0.000 2.184 6 N HA -0.175 4.565 4.740 0.000 0.000 0.190 6 N C 0.953 176.371 175.510 -0.153 0.000 1.011 6 N CA 2.158 55.135 53.050 -0.121 0.000 0.867 6 N CB -0.207 38.243 38.487 -0.062 0.000 0.993 6 N HN 0.438 nan 8.380 nan 0.000 0.433 7 N N -1.984 116.575 118.700 -0.234 0.000 2.463 7 N HA -0.009 4.731 4.740 0.000 0.000 0.181 7 N C -0.015 175.107 175.510 -0.646 0.000 1.078 7 N CA 0.344 53.122 53.050 -0.454 0.000 0.902 7 N CB 0.202 38.310 38.487 -0.632 0.000 0.970 7 N HN 0.377 nan 8.380 nan 0.000 0.451 8 Y N -0.619 119.602 120.300 -0.130 0.000 2.612 8 Y HA 0.168 4.718 4.550 0.000 0.000 0.250 8 Y C 0.228 176.143 175.900 0.026 0.000 1.175 8 Y CA -0.465 57.609 58.100 -0.044 0.000 1.205 8 Y CB 0.397 38.838 38.460 -0.031 0.000 1.201 8 Y HN 0.057 nan 8.280 nan 0.000 0.532 9 D N -1.574 118.853 120.400 0.045 0.000 2.538 9 D HA 0.151 4.791 4.640 0.000 0.000 0.231 9 D C 1.591 177.905 176.300 0.023 0.000 1.229 9 D CA 0.070 54.086 54.000 0.026 0.000 0.828 9 D CB -0.094 40.654 40.800 -0.087 0.000 1.035 9 D HN 0.233 nan 8.370 nan 0.000 0.495 10 G N 0.404 109.212 108.800 0.013 0.000 2.650 10 G HA2 0.164 4.124 3.960 0.000 0.000 0.214 10 G HA3 0.164 4.124 3.960 0.000 0.000 0.214 10 G C -0.115 174.806 174.900 0.034 0.000 1.136 10 G CA 0.525 45.637 45.100 0.021 0.000 0.789 10 G HN 0.527 nan 8.290 nan 0.000 0.536 11 D N -4.097 116.320 120.400 0.028 0.000 2.710 11 D HA 0.226 4.866 4.640 0.000 0.000 0.276 11 D C 0.308 176.602 176.300 -0.010 0.000 1.267 11 D CA -0.498 53.519 54.000 0.029 0.000 0.772 11 D CB 0.130 40.995 40.800 0.108 0.000 1.299 11 D HN -0.180 nan 8.370 nan 0.000 0.421 12 T N -0.641 113.895 114.554 -0.030 0.000 3.113 12 T HA 0.018 4.368 4.350 0.000 0.000 0.256 12 T C 1.293 175.924 174.700 -0.115 0.000 1.131 12 T CA 0.260 62.309 62.100 -0.084 0.000 1.074 12 T CB 0.039 68.857 68.868 -0.083 0.000 0.944 12 T HN 0.288 nan 8.240 nan 0.000 0.516 13 V N 2.224 122.109 119.914 -0.048 0.000 3.499 13 V HA 0.202 4.322 4.120 0.000 0.000 0.308 13 V C -0.056 175.980 176.094 -0.096 0.000 1.319 13 V CA 0.534 62.793 62.300 -0.068 0.000 1.194 13 V CB -0.666 31.174 31.823 0.029 0.000 1.072 13 V HN 0.364 nan 8.190 nan 0.000 0.426 14 T N 0.958 115.448 114.554 -0.108 0.000 2.840 14 T HA 0.466 4.816 4.350 0.000 0.000 0.287 14 T C -0.787 173.882 174.700 -0.052 0.000 0.991 14 T CA -0.191 61.893 62.100 -0.027 0.000 0.964 14 T CB 1.107 70.012 68.868 0.062 0.000 0.954 14 T HN 0.052 nan 8.240 nan 0.000 0.438 15 F N 2.849 122.819 119.950 0.034 0.000 2.389 15 F HA 0.459 4.986 4.527 0.000 0.000 0.337 15 F C 1.409 177.186 175.800 -0.038 0.000 1.112 15 F CA -0.538 57.445 58.000 -0.028 0.000 1.192 15 F CB 1.047 40.023 39.000 -0.039 0.000 1.185 15 F HN 0.569 nan 8.300 nan 0.000 0.552 16 S N 2.749 118.497 115.700 0.080 0.000 2.669 16 S HA 0.383 4.853 4.470 0.000 0.000 0.270 16 S C -2.107 172.334 174.600 -0.265 0.000 1.225 16 S CA -1.221 56.815 58.200 -0.273 0.000 0.991 16 S CB 1.220 64.311 63.200 -0.182 0.000 0.987 16 S HN 0.380 nan 8.310 nan 0.000 0.552 17 P HA 0.091 nan 4.420 nan 0.000 0.240 17 P C 0.634 177.916 177.300 -0.030 0.000 1.186 17 P CA 0.782 63.797 63.100 -0.143 0.000 0.755 17 P CB -0.556 31.117 31.700 -0.044 0.000 0.870 18 I N -5.084 115.495 120.570 0.016 0.000 4.471 18 I HA -0.321 3.849 4.170 0.000 0.000 0.057 18 I C 1.542 177.672 176.117 0.022 0.000 0.605 18 I CA 1.014 62.321 61.300 0.011 0.000 1.033 18 I CB -2.428 35.576 38.000 0.006 0.000 0.926 18 I HN 0.215 nan 8.210 nan 0.000 0.163 19 G N 2.942 111.696 108.800 -0.077 0.000 2.352 19 G HA2 -0.332 3.628 3.960 0.000 0.000 0.295 19 G HA3 -0.332 3.628 3.960 0.000 0.000 0.295 19 G C 0.281 175.213 174.900 0.053 0.000 0.991 19 G CA 1.423 46.453 45.100 -0.117 0.000 0.796 19 G HN 0.646 nan 8.290 nan 0.000 0.511 20 R N -1.255 119.224 120.500 -0.035 0.000 2.596 20 R HA 0.741 5.081 4.340 0.000 0.000 0.267 20 R C 0.060 176.194 176.300 -0.278 0.000 1.026 20 R CA -0.834 55.128 56.100 -0.229 0.000 1.087 20 R CB 1.070 31.022 30.300 -0.580 0.000 1.132 20 R HN 0.149 nan 8.270 nan 0.000 0.531 21 L N 2.758 123.760 121.223 -0.368 0.000 2.417 21 L HA 0.277 4.617 4.340 0.000 0.000 0.259 21 L C 0.122 176.759 176.870 -0.388 0.000 1.023 21 L CA -0.353 54.285 54.840 -0.338 0.000 0.901 21 L CB 0.737 42.634 42.059 -0.270 0.000 1.227 21 L HN 0.641 nan 8.230 nan 0.000 0.454 22 F N 0.226 120.019 119.950 -0.261 0.000 2.126 22 F HA -0.213 4.314 4.527 0.000 0.000 0.299 22 F C 2.497 177.845 175.800 -0.753 0.000 1.096 22 F CA 1.270 58.954 58.000 -0.527 0.000 1.255 22 F CB -0.144 38.494 39.000 -0.604 0.000 0.997 22 F HN 0.530 nan 8.300 nan 0.000 0.479 23 Q N 0.233 119.837 119.800 -0.327 0.000 2.152 23 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 23 Q C 2.595 178.528 176.000 -0.111 0.000 0.985 23 Q CA 1.423 57.097 55.803 -0.215 0.000 0.863 23 Q CB -0.910 27.770 28.738 -0.097 0.000 0.904 23 Q HN 0.318 nan 8.270 nan 0.000 0.422 24 V N 0.945 120.785 119.914 -0.124 0.000 2.358 24 V HA -0.225 3.895 4.120 0.000 0.000 0.246 24 V C 2.137 178.213 176.094 -0.030 0.000 1.047 24 V CA 1.766 64.024 62.300 -0.070 0.000 1.035 24 V CB -0.460 31.306 31.823 -0.094 0.000 0.658 24 V HN 0.378 nan 8.190 nan 0.000 0.452 25 E N -0.732 119.433 120.200 -0.059 0.000 2.110 25 E HA -0.216 4.134 4.350 0.000 0.000 0.193 25 E C 2.244 178.977 176.600 0.222 0.000 0.988 25 E CA 1.500 57.930 56.400 0.050 0.000 0.804 25 E CB -0.179 29.553 29.700 0.053 0.000 0.745 25 E HN 0.630 nan 8.360 nan 0.000 0.458 26 Y N 0.307 120.660 120.300 0.089 0.000 2.242 26 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 26 Y C 2.336 178.261 175.900 0.041 0.000 1.137 26 Y CA 0.581 58.723 58.100 0.070 0.000 1.181 26 Y CB -1.116 37.384 38.460 0.067 0.000 0.989 26 Y HN 0.035 nan 8.280 nan 0.000 0.527 27 A N -0.006 122.926 122.820 0.187 0.000 1.877 27 A HA -0.154 4.166 4.320 0.000 0.000 0.216 27 A C 2.217 179.854 177.584 0.087 0.000 1.186 27 A CA 1.443 53.545 52.037 0.109 0.000 0.620 27 A CB -1.029 18.013 19.000 0.070 0.000 0.822 27 A HN 0.303 nan 8.150 nan 0.000 0.443 28 L N -0.189 121.078 121.223 0.073 0.000 2.127 28 L HA -0.170 4.170 4.340 0.000 0.000 0.211 28 L C 2.322 179.230 176.870 0.063 0.000 1.089 28 L CA 2.194 57.062 54.840 0.047 0.000 0.757 28 L CB -0.870 41.209 42.059 0.033 0.000 0.899 28 L HN 0.506 nan 8.230 nan 0.000 0.434 29 E N -0.586 119.671 120.200 0.095 0.000 2.265 29 E HA -0.129 4.221 4.350 0.000 0.000 0.196 29 E C 2.185 178.818 176.600 0.054 0.000 0.996 29 E CA 1.032 57.478 56.400 0.077 0.000 0.832 29 E CB -0.089 29.663 29.700 0.086 0.000 0.756 29 E HN 0.416 nan 8.360 nan 0.000 0.491 30 A N -0.098 122.758 122.820 0.060 0.000 2.014 30 A HA -0.070 4.250 4.320 0.000 0.000 0.218 30 A C 2.128 179.741 177.584 0.047 0.000 1.163 30 A CA 1.008 53.075 52.037 0.049 0.000 0.652 30 A CB -0.425 18.609 19.000 0.057 0.000 0.808 30 A HN 0.306 nan 8.150 nan 0.000 0.449 31 I N -0.762 119.837 120.570 0.049 0.000 2.202 31 I HA -0.199 3.971 4.170 0.000 0.000 0.242 31 I C 2.337 178.477 176.117 0.040 0.000 1.091 31 I CA 1.404 62.731 61.300 0.045 0.000 1.368 31 I CB -0.154 37.867 38.000 0.035 0.000 1.058 31 I HN 0.075 nan 8.210 nan 0.000 0.410 32 K N 0.482 120.904 120.400 0.037 0.000 2.103 32 K HA -0.252 4.068 4.320 0.000 0.000 0.207 32 K C 2.089 178.708 176.600 0.031 0.000 1.048 32 K CA 1.289 57.596 56.287 0.034 0.000 0.930 32 K CB -0.254 32.267 32.500 0.035 0.000 0.716 32 K HN 0.318 nan 8.250 nan 0.000 0.444 33 Q N -0.138 119.679 119.800 0.030 0.000 2.369 33 Q HA 0.002 4.342 4.340 0.000 0.000 0.206 33 Q C 0.473 176.489 176.000 0.026 0.000 0.963 33 Q CA 0.455 56.272 55.803 0.024 0.000 0.894 33 Q CB 0.066 28.815 28.738 0.019 0.000 0.965 33 Q HN 0.286 nan 8.270 nan 0.000 0.475 34 G N 0.414 109.234 108.800 0.033 0.000 2.569 34 G HA2 0.160 4.120 3.960 0.000 0.000 0.249 34 G HA3 0.160 4.120 3.960 0.000 0.000 0.249 34 G C -0.715 174.208 174.900 0.037 0.000 1.216 34 G CA -0.335 44.787 45.100 0.037 0.000 0.845 34 G HN 0.202 nan 8.290 nan 0.000 0.568 35 S N -0.736 114.988 115.700 0.040 0.000 2.573 35 S HA 0.092 4.562 4.470 0.000 0.000 0.277 35 S C 0.631 175.258 174.600 0.045 0.000 1.346 35 S CA -0.527 57.699 58.200 0.043 0.000 1.034 35 S CB 0.896 64.127 63.200 0.051 0.000 0.879 35 S HN 0.778 nan 8.310 nan 0.000 0.528 36 V N 3.929 123.868 119.914 0.042 0.000 2.811 36 V HA 0.550 4.670 4.120 0.000 0.000 0.302 36 V C 0.369 176.488 176.094 0.042 0.000 1.063 36 V CA 0.661 62.985 62.300 0.040 0.000 1.088 36 V CB 1.367 33.210 31.823 0.033 0.000 0.982 36 V HN 1.030 nan 8.190 nan 0.000 0.485 37 T N 4.616 119.196 114.554 0.044 0.000 2.956 37 T HA 0.623 4.973 4.350 0.000 0.000 0.312 37 T C -1.423 173.305 174.700 0.047 0.000 1.151 37 T CA -0.398 61.729 62.100 0.045 0.000 1.024 37 T CB 1.444 70.344 68.868 0.054 0.000 1.140 37 T HN 0.622 nan 8.240 nan 0.000 0.473 38 V N 2.635 122.575 119.914 0.043 0.000 2.769 38 V HA 0.945 5.065 4.120 0.000 0.000 0.312 38 V C 0.609 176.736 176.094 0.056 0.000 1.061 38 V CA -0.579 61.751 62.300 0.051 0.000 0.931 38 V CB 2.055 33.906 31.823 0.047 0.000 1.010 38 V HN 1.135 nan 8.190 nan 0.000 0.433 39 G N 3.125 111.967 108.800 0.069 0.000 2.662 39 G HA2 0.819 4.779 3.960 0.000 0.000 0.302 39 G HA3 0.819 4.779 3.960 0.000 0.000 0.302 39 G C -1.422 173.531 174.900 0.087 0.000 1.389 39 G CA -0.564 44.581 45.100 0.074 0.000 0.998 39 G HN 1.091 nan 8.290 nan 0.000 0.502 40 L N -0.158 121.118 121.223 0.089 0.000 2.622 40 L HA 0.973 5.314 4.340 0.000 0.000 0.258 40 L C -1.018 175.917 176.870 0.108 0.000 0.996 40 L CA -1.465 53.438 54.840 0.106 0.000 0.858 40 L CB 2.433 44.556 42.059 0.106 0.000 1.449 40 L HN 0.839 nan 8.230 nan 0.000 0.411 41 R N 0.502 121.079 120.500 0.129 0.000 2.774 41 R HA 0.839 5.179 4.340 0.000 0.000 0.272 41 R C -0.896 175.488 176.300 0.139 0.000 1.000 41 R CA -0.063 56.117 56.100 0.133 0.000 0.906 41 R CB 1.898 32.273 30.300 0.125 0.000 1.227 41 R HN 0.944 nan 8.270 nan 0.000 0.468 42 S N 0.196 115.978 115.700 0.137 0.000 2.638 42 S HA 0.335 4.805 4.470 0.000 0.000 0.256 42 S C 0.131 174.810 174.600 0.132 0.000 1.089 42 S CA -0.848 57.424 58.200 0.120 0.000 1.020 42 S CB 0.629 63.897 63.200 0.112 0.000 1.252 42 S HN 0.712 nan 8.310 nan 0.000 0.542 43 N N 0.760 119.535 118.700 0.125 0.000 2.236 43 N HA 0.132 4.872 4.740 0.000 0.000 0.196 43 N C 0.938 176.550 175.510 0.171 0.000 1.114 43 N CA 1.079 54.200 53.050 0.117 0.000 0.859 43 N CB 0.520 39.060 38.487 0.088 0.000 0.982 43 N HN 0.851 nan 8.380 nan 0.000 0.493 44 T N -3.432 111.244 114.554 0.203 0.000 2.959 44 T HA 0.219 4.569 4.350 0.000 0.000 0.254 44 T C 0.230 174.895 174.700 -0.058 0.000 1.003 44 T CA 0.228 62.426 62.100 0.163 0.000 0.950 44 T CB 0.441 69.448 68.868 0.231 0.000 1.090 44 T HN -0.009 nan 8.240 nan 0.000 0.503 45 H N 0.393 119.497 119.070 0.057 0.000 2.977 45 H HA 0.837 5.393 4.556 0.000 0.000 0.350 45 H C -1.038 174.337 175.328 0.079 0.000 1.238 45 H CA -0.607 55.462 56.048 0.036 0.000 1.124 45 H CB 1.841 31.600 29.762 -0.005 0.000 1.866 45 H HN 0.403 nan 8.280 nan 0.000 0.550 46 A N 1.086 124.025 122.820 0.199 0.000 2.422 46 A HA 0.702 5.022 4.320 0.000 0.000 0.302 46 A C -1.369 176.274 177.584 0.098 0.000 1.041 46 A CA -0.588 51.536 52.037 0.145 0.000 0.708 46 A CB 1.078 20.170 19.000 0.154 0.000 1.257 46 A HN 0.367 nan 8.150 nan 0.000 0.414 47 V N 2.442 122.397 119.914 0.070 0.000 2.823 47 V HA 0.571 4.691 4.120 0.000 0.000 0.312 47 V C -0.530 175.574 176.094 0.017 0.000 1.072 47 V CA -0.503 61.807 62.300 0.016 0.000 0.937 47 V CB 1.863 33.684 31.823 -0.002 0.000 1.013 47 V HN 0.791 nan 8.190 nan 0.000 0.430 48 L N 3.770 124.981 121.223 -0.020 0.000 2.349 48 L HA 0.684 5.025 4.340 0.000 0.000 0.278 48 L C -1.148 175.709 176.870 -0.022 0.000 0.996 48 L CA -0.680 54.164 54.840 0.006 0.000 0.825 48 L CB 2.107 44.189 42.059 0.039 0.000 1.243 48 L HN 0.391 nan 8.230 nan 0.000 0.412 49 V N 2.702 122.613 119.914 -0.006 0.000 2.444 49 V HA 0.781 4.901 4.120 0.000 0.000 0.294 49 V C -0.153 175.945 176.094 0.006 0.000 1.022 49 V CA -0.465 61.823 62.300 -0.020 0.000 0.850 49 V CB 1.619 33.424 31.823 -0.031 0.000 0.992 49 V HN 0.820 nan 8.190 nan 0.000 0.426 50 A N 4.577 127.403 122.820 0.010 0.000 2.393 50 A HA 0.848 5.168 4.320 0.000 0.000 0.306 50 A C -1.247 176.356 177.584 0.032 0.000 1.050 50 A CA -0.651 51.403 52.037 0.029 0.000 0.724 50 A CB 1.613 20.639 19.000 0.044 0.000 1.248 50 A HN 0.820 nan 8.150 nan 0.000 0.424 51 L N 2.282 123.530 121.223 0.041 0.000 2.283 51 L HA 0.350 4.690 4.340 0.000 0.000 0.287 51 L C 0.056 176.979 176.870 0.088 0.000 1.073 51 L CA 0.150 55.022 54.840 0.054 0.000 0.822 51 L CB 0.119 42.208 42.059 0.050 0.000 1.186 51 L HN 0.604 nan 8.230 nan 0.000 0.436 52 K N 5.553 126.025 120.400 0.120 0.000 2.339 52 K HA 0.268 4.588 4.320 0.000 0.000 0.286 52 K C -0.200 176.570 176.600 0.284 0.000 1.050 52 K CA -0.375 56.022 56.287 0.183 0.000 0.956 52 K CB 0.971 33.597 32.500 0.210 0.000 0.990 52 K HN 0.538 nan 8.250 nan 0.000 0.475 53 R N 2.878 123.467 120.500 0.149 0.000 2.428 53 R HA 0.120 4.460 4.340 0.000 0.000 0.294 53 R C -0.510 175.700 176.300 -0.150 0.000 1.000 53 R CA -0.620 55.508 56.100 0.047 0.000 0.960 53 R CB 0.690 31.000 30.300 0.017 0.000 1.076 53 R HN 0.783 nan 8.270 nan 0.000 0.475 54 N N 2.898 121.349 118.700 -0.415 0.000 2.319 54 N HA 0.238 4.978 4.740 0.000 0.000 0.305 54 N C -0.292 175.039 175.510 -0.299 0.000 1.103 54 N CA -0.470 52.218 53.050 -0.604 0.000 0.815 54 N CB 1.930 39.584 38.487 -1.389 0.000 1.288 54 N HN 0.553 nan 8.380 nan 0.000 0.493 55 A N 1.582 124.274 122.820 -0.212 0.000 1.835 55 A HA 0.063 4.383 4.320 0.000 0.000 0.213 55 A C 0.102 177.621 177.584 -0.108 0.000 1.210 55 A CA 1.285 53.249 52.037 -0.121 0.000 0.605 55 A CB -0.610 18.340 19.000 -0.082 0.000 0.860 55 A HN 0.790 nan 8.150 nan 0.000 0.447 56 D N -2.928 117.408 120.400 -0.108 0.000 2.621 56 D HA 0.514 5.154 4.640 0.000 0.000 0.255 56 D C 0.066 176.316 176.300 -0.084 0.000 1.122 56 D CA -0.448 53.509 54.000 -0.073 0.000 1.096 56 D CB 0.793 41.567 40.800 -0.044 0.000 1.282 56 D HN 0.038 nan 8.370 nan 0.000 0.619 57 E N -0.470 119.709 120.200 -0.036 0.000 2.479 57 E HA 0.184 4.534 4.350 0.000 0.000 0.193 57 E C 0.381 176.989 176.600 0.013 0.000 1.049 57 E CA 0.264 56.663 56.400 -0.002 0.000 0.870 57 E CB 0.212 29.924 29.700 0.020 0.000 0.944 57 E HN 0.179 nan 8.360 nan 0.000 0.492 58 L N -0.652 120.567 121.223 -0.006 0.000 2.766 58 L HA 0.238 4.578 4.340 0.000 0.000 0.242 58 L C 0.745 177.614 176.870 -0.001 0.000 1.136 58 L CA 0.026 54.869 54.840 0.005 0.000 0.933 58 L CB 0.217 42.277 42.059 0.001 0.000 1.241 58 L HN -0.043 nan 8.230 nan 0.000 0.522 59 S N -1.409 114.272 115.700 -0.032 0.000 2.722 59 S HA 0.676 5.146 4.470 0.000 0.000 0.292 59 S C 0.446 175.022 174.600 -0.039 0.000 1.135 59 S CA -0.153 58.020 58.200 -0.046 0.000 1.003 59 S CB 1.593 64.741 63.200 -0.086 0.000 1.067 59 S HN 0.207 nan 8.310 nan 0.000 0.546 64 Q N 4.019 123.873 119.800 0.089 0.000 2.757 64 Q HA -0.083 4.257 4.340 0.000 0.000 0.366 64 Q C 0.154 176.205 176.000 0.085 0.000 1.083 64 Q CA 0.477 56.322 55.803 0.069 0.000 1.146 64 Q CB 0.644 29.404 28.738 0.037 0.000 1.060 64 Q HN 0.612 nan 8.270 nan 0.000 0.416 65 K N 3.786 124.230 120.400 0.072 0.000 2.448 65 K HA 0.003 4.323 4.320 0.000 0.000 0.278 65 K C -0.300 176.338 176.600 0.063 0.000 1.009 65 K CA 0.163 56.491 56.287 0.068 0.000 0.995 65 K CB 0.790 33.325 32.500 0.058 0.000 0.917 65 K HN 0.485 nan 8.250 nan 0.000 0.481 66 K N 3.109 123.549 120.400 0.066 0.000 2.413 66 K HA 0.255 4.575 4.320 0.000 0.000 0.204 66 K C -0.240 176.402 176.600 0.069 0.000 1.041 66 K CA -0.113 56.213 56.287 0.064 0.000 1.082 66 K CB 0.354 32.893 32.500 0.066 0.000 0.871 66 K HN 0.610 nan 8.250 nan 0.000 0.535 67 I N 1.645 122.260 120.570 0.076 0.000 2.466 67 I HA 0.377 4.547 4.170 0.000 0.000 0.289 67 I C -0.897 175.282 176.117 0.103 0.000 1.026 67 I CA -1.152 60.212 61.300 0.108 0.000 1.078 67 I CB 1.732 39.812 38.000 0.134 0.000 1.249 67 I HN -0.203 nan 8.210 nan 0.000 0.429 68 I N 5.663 126.273 120.570 0.067 0.000 2.465 68 I HA 0.318 4.488 4.170 0.000 0.000 0.291 68 I C -0.057 175.963 176.117 -0.162 0.000 1.014 68 I CA -0.519 60.776 61.300 -0.010 0.000 1.093 68 I CB 1.835 39.809 38.000 -0.043 0.000 1.267 68 I HN 0.457 nan 8.210 nan 0.000 0.431 69 K N 4.447 124.726 120.400 -0.202 0.000 2.276 69 K HA 0.289 4.609 4.320 0.000 0.000 0.283 69 K C -0.045 176.313 176.600 -0.404 0.000 1.044 69 K CA -0.271 55.680 56.287 -0.559 0.000 0.944 69 K CB 0.930 33.305 32.500 -0.209 0.000 1.012 69 K HN 0.839 nan 8.250 nan 0.000 0.472 70 C N 2.859 121.855 119.300 -0.507 0.000 2.791 70 C HA 0.277 4.737 4.460 0.000 0.000 0.288 70 C C 0.245 175.093 174.990 -0.237 0.000 1.271 70 C CA -0.153 58.678 59.018 -0.313 0.000 1.726 70 C CB -0.469 27.083 27.740 -0.313 0.000 2.145 70 C HN 0.930 nan 8.230 nan 0.000 0.572 71 D N -1.416 118.823 120.400 -0.267 0.000 2.764 71 D HA 0.076 4.716 4.640 0.000 0.000 0.293 71 D C 0.028 176.294 176.300 -0.056 0.000 1.287 71 D CA -0.311 53.625 54.000 -0.107 0.000 0.768 71 D CB 0.554 41.336 40.800 -0.031 0.000 1.288 71 D HN -0.213 nan 8.370 nan 0.000 0.426 72 E N -0.484 119.772 120.200 0.092 0.000 2.265 72 E HA -0.159 4.191 4.350 0.000 0.000 0.196 72 E C 0.943 177.670 176.600 0.213 0.000 0.996 72 E CA 1.251 57.734 56.400 0.138 0.000 0.832 72 E CB -0.339 29.439 29.700 0.129 0.000 0.756 72 E HN 0.595 nan 8.360 nan 0.000 0.491 73 H N -2.887 116.219 119.070 0.060 0.000 2.784 73 H HA 0.527 5.083 4.556 0.000 0.000 0.273 73 H C 0.511 175.898 175.328 0.099 0.000 1.112 73 H CA -0.356 55.758 56.048 0.111 0.000 1.162 73 H CB 0.478 30.299 29.762 0.098 0.000 1.586 73 H HN -0.116 nan 8.280 nan 0.000 0.548 74 M N 0.784 120.128 119.600 -0.426 0.000 2.520 74 M HA 0.573 5.053 4.480 0.000 0.000 0.283 74 M C -1.545 174.321 176.300 -0.723 0.000 1.237 74 M CA -0.460 54.563 55.300 -0.461 0.000 0.885 74 M CB 2.608 34.826 32.600 -0.636 0.000 1.727 74 M HN 0.461 nan 8.290 nan 0.000 0.468 75 G N 2.488 110.905 108.800 -0.639 0.000 2.506 75 G HA2 0.655 4.615 3.960 0.000 0.000 0.292 75 G HA3 0.655 4.615 3.960 0.000 0.000 0.292 75 G C -2.324 172.455 174.900 -0.201 0.000 1.425 75 G CA -0.760 43.760 45.100 -0.966 0.000 0.788 75 G HN 1.016 nan 8.290 nan 0.000 0.490 76 L N -1.774 119.397 121.223 -0.086 0.000 2.502 76 L HA 0.992 5.332 4.340 0.000 0.000 0.253 76 L C -0.592 176.334 176.870 0.092 0.000 1.070 76 L CA -0.909 53.952 54.840 0.035 0.000 0.871 76 L CB 1.817 43.855 42.059 -0.036 0.000 1.487 76 L HN 1.008 nan 8.230 nan 0.000 0.408 77 S N 1.139 116.891 115.700 0.086 0.000 2.542 77 S HA 0.817 5.287 4.470 0.000 0.000 0.293 77 S C -0.736 173.909 174.600 0.075 0.000 1.089 77 S CA -0.728 57.522 58.200 0.084 0.000 0.961 77 S CB 1.849 65.100 63.200 0.084 0.000 1.062 77 S HN 0.891 nan 8.310 nan 0.000 0.483 78 L N -0.538 120.728 121.223 0.072 0.000 2.333 78 L HA 1.069 5.409 4.340 0.000 0.000 0.269 78 L C -0.559 176.356 176.870 0.076 0.000 1.010 78 L CA -1.136 53.751 54.840 0.079 0.000 0.818 78 L CB 1.596 43.697 42.059 0.070 0.000 1.306 78 L HN 0.984 nan 8.230 nan 0.000 0.430 79 A N 1.116 123.985 122.820 0.082 0.000 2.530 79 A HA 0.903 5.223 4.320 0.000 0.000 0.279 79 A C 0.059 177.687 177.584 0.073 0.000 1.109 79 A CA 0.309 52.388 52.037 0.070 0.000 0.763 79 A CB 0.317 19.355 19.000 0.064 0.000 1.257 79 A HN 1.876 nan 8.150 nan 0.000 0.424 80 G N 0.530 109.369 108.800 0.065 0.000 2.240 80 G HA2 0.171 4.131 3.960 0.000 0.000 0.199 80 G HA3 0.171 4.131 3.960 0.000 0.000 0.199 80 G C -0.868 174.070 174.900 0.064 0.000 1.342 80 G CA -0.630 44.509 45.100 0.066 0.000 1.145 80 G HN 1.018 nan 8.290 nan 0.000 0.477 81 L N 1.981 123.248 121.223 0.073 0.000 2.530 81 L HA 0.381 4.721 4.340 0.000 0.000 0.273 81 L C 2.157 179.070 176.870 0.072 0.000 1.141 81 L CA 0.280 55.159 54.840 0.066 0.000 0.905 81 L CB 0.795 42.895 42.059 0.069 0.000 1.202 81 L HN 0.912 nan 8.230 nan 0.000 0.473 82 A N 6.321 129.174 122.820 0.055 0.000 1.892 82 A HA -0.113 4.207 4.320 0.000 0.000 0.218 82 A C -0.192 177.425 177.584 0.056 0.000 1.188 82 A CA 1.490 53.558 52.037 0.052 0.000 0.631 82 A CB -1.361 17.663 19.000 0.040 0.000 0.822 82 A HN 0.632 nan 8.150 nan 0.000 0.447 83 P HA -0.157 nan 4.420 nan 0.000 0.215 83 P C 0.451 177.798 177.300 0.079 0.000 1.157 83 P CA 1.650 64.781 63.100 0.051 0.000 0.874 83 P CB -0.157 31.565 31.700 0.037 0.000 0.790 84 D N -1.087 119.380 120.400 0.112 0.000 2.178 84 D HA -0.111 4.529 4.640 0.000 0.000 0.201 84 D C 1.962 178.359 176.300 0.162 0.000 0.980 84 D CA 1.416 55.540 54.000 0.207 0.000 0.842 84 D CB -0.797 40.172 40.800 0.282 0.000 0.948 84 D HN 0.088 nan 8.370 nan 0.000 0.472 85 A N 0.552 123.434 122.820 0.102 0.000 1.930 85 A HA -0.151 4.169 4.320 0.000 0.000 0.217 85 A C 2.155 179.752 177.584 0.023 0.000 1.175 85 A CA 1.379 53.446 52.037 0.051 0.000 0.627 85 A CB -0.416 18.616 19.000 0.054 0.000 0.815 85 A HN 0.138 nan 8.150 nan 0.000 0.443 86 R N -0.304 120.220 120.500 0.039 0.000 2.075 86 R HA -0.084 4.256 4.340 0.000 0.000 0.232 86 R C 1.854 178.173 176.300 0.032 0.000 1.126 86 R CA 1.760 57.877 56.100 0.027 0.000 0.963 86 R CB -0.403 29.916 30.300 0.032 0.000 0.858 86 R HN 0.267 nan 8.270 nan 0.000 0.435 87 V N 1.400 121.351 119.914 0.063 0.000 2.343 87 V HA -0.244 3.876 4.120 0.000 0.000 0.247 87 V C 2.352 178.474 176.094 0.048 0.000 1.051 87 V CA 1.704 64.054 62.300 0.083 0.000 1.036 87 V CB -0.366 31.557 31.823 0.167 0.000 0.654 87 V HN 0.345 nan 8.190 nan 0.000 0.451 88 L N 0.593 121.802 121.223 -0.024 0.000 2.109 88 L HA -0.113 4.228 4.340 0.000 0.000 0.207 88 L C 2.700 179.522 176.870 -0.081 0.000 1.086 88 L CA 1.683 56.436 54.840 -0.146 0.000 0.760 88 L CB -0.644 41.209 42.059 -0.344 0.000 0.910 88 L HN 0.544 nan 8.230 nan 0.000 0.437 89 S N -0.868 114.788 115.700 -0.072 0.000 2.387 89 S HA -0.186 4.284 4.470 0.000 0.000 0.226 89 S C 1.821 176.386 174.600 -0.059 0.000 1.026 89 S CA 1.058 59.207 58.200 -0.085 0.000 0.972 89 S CB -0.595 62.558 63.200 -0.079 0.000 0.814 89 S HN 0.439 nan 8.310 nan 0.000 0.477 90 N N 0.775 119.466 118.700 -0.015 0.000 2.120 90 N HA -0.207 4.533 4.740 0.000 0.000 0.188 90 N C 1.710 177.227 175.510 0.012 0.000 1.024 90 N CA 1.674 54.724 53.050 -0.000 0.000 0.852 90 N CB -0.443 38.060 38.487 0.027 0.000 1.003 90 N HN 0.651 nan 8.380 nan 0.000 0.424 91 Y N 1.023 121.275 120.300 -0.079 0.000 2.181 91 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 91 Y C 2.366 178.209 175.900 -0.094 0.000 1.146 91 Y CA 1.115 59.165 58.100 -0.084 0.000 1.164 91 Y CB -0.344 38.051 38.460 -0.108 0.000 0.982 91 Y HN 0.055 nan 8.280 nan 0.000 0.515 92 L N 0.969 122.084 121.223 -0.181 0.000 2.093 92 L HA -0.144 4.196 4.340 0.000 0.000 0.208 92 L C 2.332 179.066 176.870 -0.227 0.000 1.085 92 L CA 1.629 56.314 54.840 -0.258 0.000 0.755 92 L CB -0.686 41.264 42.059 -0.181 0.000 0.904 92 L HN 0.140 nan 8.230 nan 0.000 0.435 93 R N -1.073 119.329 120.500 -0.163 0.000 2.096 93 R HA -0.164 4.176 4.340 0.000 0.000 0.235 93 R C 2.216 178.451 176.300 -0.108 0.000 1.127 93 R CA 1.753 57.779 56.100 -0.123 0.000 0.968 93 R CB -0.311 29.936 30.300 -0.089 0.000 0.861 93 R HN 0.560 nan 8.270 nan 0.000 0.440 94 Q N -0.099 119.619 119.800 -0.136 0.000 2.079 94 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 94 Q C 2.143 178.073 176.000 -0.117 0.000 0.974 94 Q CA 0.916 56.655 55.803 -0.107 0.000 0.840 94 Q CB 0.053 28.724 28.738 -0.111 0.000 0.898 94 Q HN 0.264 nan 8.270 nan 0.000 0.430 95 Q N 0.032 119.670 119.800 -0.270 0.000 2.124 95 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 95 Q C 2.212 178.188 176.000 -0.039 0.000 0.977 95 Q CA 1.003 56.678 55.803 -0.213 0.000 0.850 95 Q CB -0.554 27.945 28.738 -0.397 0.000 0.901 95 Q HN 0.427 nan 8.270 nan 0.000 0.429 96 C N 0.728 119.993 119.300 -0.059 0.000 2.446 96 C HA -0.083 4.377 4.460 0.000 0.000 0.277 96 C C 2.552 177.573 174.990 0.052 0.000 1.275 96 C CA 0.565 59.595 59.018 0.019 0.000 1.727 96 C CB -1.243 26.497 27.740 -0.000 0.000 2.010 96 C HN 0.616 nan 8.230 nan 0.000 0.486 97 N N -0.867 117.851 118.700 0.031 0.000 2.084 97 N HA -0.209 4.531 4.740 0.000 0.000 0.190 97 N C 1.804 177.356 175.510 0.070 0.000 1.030 97 N CA 1.412 54.486 53.050 0.038 0.000 0.849 97 N CB -0.269 38.233 38.487 0.024 0.000 1.012 97 N HN 0.630 nan 8.380 nan 0.000 0.423 98 Y N 1.433 121.722 120.300 -0.019 0.000 2.128 98 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 98 Y C 2.881 178.823 175.900 0.070 0.000 1.154 98 Y CA 1.858 59.962 58.100 0.008 0.000 1.149 98 Y CB -0.746 37.717 38.460 0.004 0.000 0.976 98 Y HN -0.005 nan 8.280 nan 0.000 0.505 99 S N -1.046 114.772 115.700 0.195 0.000 2.370 99 S HA -0.214 4.256 4.470 0.000 0.000 0.226 99 S C 2.231 176.887 174.600 0.093 0.000 1.033 99 S CA 1.765 60.080 58.200 0.192 0.000 1.011 99 S CB -0.594 62.688 63.200 0.137 0.000 0.852 99 S HN 0.597 nan 8.310 nan 0.000 0.457 100 S N 1.417 117.134 115.700 0.028 0.000 2.345 100 S HA 0.067 4.537 4.470 0.000 0.000 0.220 100 S C 1.838 176.402 174.600 -0.061 0.000 1.031 100 S CA 1.319 59.514 58.200 -0.008 0.000 0.996 100 S CB -0.511 62.685 63.200 -0.007 0.000 0.882 100 S HN 0.449 nan 8.310 nan 0.000 0.445 101 L N 0.975 122.135 121.223 -0.105 0.000 2.017 101 L HA -0.073 4.267 4.340 0.000 0.000 0.208 101 L C 2.334 179.046 176.870 -0.263 0.000 1.073 101 L CA 0.975 55.721 54.840 -0.156 0.000 0.745 101 L CB -0.640 41.332 42.059 -0.145 0.000 0.894 101 L HN 0.195 nan 8.230 nan 0.000 0.432 102 V N -1.420 118.227 119.914 -0.446 0.000 2.446 102 V HA -0.153 3.967 4.120 0.000 0.000 0.244 102 V C 1.595 177.257 176.094 -0.721 0.000 1.039 102 V CA 1.585 63.466 62.300 -0.699 0.000 1.045 102 V CB -0.272 30.841 31.823 -1.182 0.000 0.681 102 V HN 0.275 nan 8.190 nan 0.000 0.459 103 F N -0.751 119.085 119.950 -0.189 0.000 2.682 103 F HA 0.347 4.874 4.527 0.000 0.000 0.308 103 F C 1.194 176.942 175.800 -0.087 0.000 1.093 103 F CA 0.154 58.087 58.000 -0.112 0.000 1.244 103 F CB -0.439 38.511 39.000 -0.084 0.000 1.052 103 F HN 0.166 nan 8.300 nan 0.000 0.573 104 N N 1.759 120.479 118.700 0.034 0.000 2.721 104 N HA -0.261 4.479 4.740 0.000 0.000 0.249 104 N C 0.014 175.537 175.510 0.023 0.000 1.072 104 N CA 0.080 53.135 53.050 0.007 0.000 0.710 104 N CB -0.334 38.150 38.487 -0.006 0.000 0.993 104 N HN 0.379 nan 8.380 nan 0.000 0.547 105 R N 1.118 121.643 120.500 0.043 0.000 2.575 105 R HA 0.295 4.635 4.340 0.000 0.000 0.293 105 R C -0.953 175.324 176.300 -0.038 0.000 0.983 105 R CA -0.709 55.394 56.100 0.004 0.000 0.887 105 R CB 1.012 31.328 30.300 0.026 0.000 1.184 105 R HN 0.064 nan 8.270 nan 0.000 0.445 106 K N 3.268 123.594 120.400 -0.123 0.000 2.322 106 K HA 0.104 4.424 4.320 0.000 0.000 0.283 106 K C -0.195 176.333 176.600 -0.120 0.000 1.042 106 K CA -0.554 55.581 56.287 -0.252 0.000 0.958 106 K CB 0.743 32.883 32.500 -0.600 0.000 0.984 106 K HN 0.303 nan 8.250 nan 0.000 0.473 107 L N 3.068 124.316 121.223 0.041 0.000 2.513 107 L HA 0.043 4.383 4.340 0.000 0.000 0.272 107 L C -0.217 176.725 176.870 0.120 0.000 1.187 107 L CA 0.569 55.462 54.840 0.088 0.000 0.895 107 L CB 0.182 42.298 42.059 0.095 0.000 1.147 107 L HN 0.749 nan 8.230 nan 0.000 0.483 108 A N 4.860 127.679 122.820 -0.001 0.000 2.488 108 A HA 0.270 4.590 4.320 0.000 0.000 0.249 108 A C 1.297 178.812 177.584 -0.116 0.000 1.083 108 A CA -0.076 51.922 52.037 -0.065 0.000 0.768 108 A CB 0.311 19.250 19.000 -0.102 0.000 1.017 108 A HN 0.788 nan 8.150 nan 0.000 0.496 109 V N 2.320 122.115 119.914 -0.197 0.000 2.392 109 V HA -0.258 3.862 4.120 0.000 0.000 0.249 109 V C 2.440 178.370 176.094 -0.272 0.000 1.059 109 V CA 2.520 64.681 62.300 -0.232 0.000 1.051 109 V CB -0.869 30.790 31.823 -0.275 0.000 0.658 109 V HN 1.098 nan 8.190 nan 0.000 0.455 110 E N 0.136 120.129 120.200 -0.344 0.000 2.150 110 E HA -0.267 4.083 4.350 0.000 0.000 0.193 110 E C 2.336 178.685 176.600 -0.419 0.000 0.985 110 E CA 1.192 57.371 56.400 -0.369 0.000 0.814 110 E CB -0.010 29.514 29.700 -0.293 0.000 0.752 110 E HN 0.508 nan 8.360 nan 0.000 0.466 111 R N 0.211 120.598 120.500 -0.187 0.000 2.073 111 R HA -0.025 4.315 4.340 0.000 0.000 0.229 111 R C 2.141 178.406 176.300 -0.058 0.000 1.120 111 R CA 1.393 57.474 56.100 -0.033 0.000 0.967 111 R CB -0.371 29.925 30.300 -0.007 0.000 0.862 111 R HN 0.189 nan 8.270 nan 0.000 0.436 112 A N -0.052 122.703 122.820 -0.108 0.000 1.908 112 A HA -0.066 4.254 4.320 0.000 0.000 0.218 112 A C 2.354 179.877 177.584 -0.101 0.000 1.181 112 A CA 1.721 53.696 52.037 -0.103 0.000 0.627 112 A CB -1.415 17.506 19.000 -0.131 0.000 0.818 112 A HN 0.558 nan 8.150 nan 0.000 0.445 113 G N -1.313 107.389 108.800 -0.163 0.000 2.418 113 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 113 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 113 G C 1.473 176.340 174.900 -0.056 0.000 1.158 113 G CA 1.139 46.157 45.100 -0.136 0.000 0.771 113 G HN 0.649 nan 8.290 nan 0.000 0.545 114 H N 0.433 119.501 119.070 -0.003 0.000 2.353 114 H HA 0.054 4.610 4.556 0.000 0.000 0.300 114 H C 2.743 178.086 175.328 0.024 0.000 1.090 114 H CA 0.925 56.978 56.048 0.010 0.000 1.327 114 H CB -0.438 29.321 29.762 -0.006 0.000 1.383 114 H HN 0.281 nan 8.280 nan 0.000 0.508 115 L N 0.061 121.373 121.223 0.147 0.000 2.046 115 L HA -0.159 4.181 4.340 0.000 0.000 0.208 115 L C 2.646 179.599 176.870 0.138 0.000 1.077 115 L CA 0.779 55.711 54.840 0.152 0.000 0.747 115 L CB -0.466 41.674 42.059 0.135 0.000 0.896 115 L HN 0.148 nan 8.230 nan 0.000 0.432 116 L N -0.839 120.412 121.223 0.047 0.000 2.056 116 L HA -0.273 4.067 4.340 0.000 0.000 0.207 116 L C 2.969 179.847 176.870 0.014 0.000 1.078 116 L CA 1.249 56.025 54.840 -0.108 0.000 0.749 116 L CB -0.682 41.171 42.059 -0.344 0.000 0.901 116 L HN 0.514 nan 8.230 nan 0.000 0.433 117 C N 0.617 119.999 119.300 0.136 0.000 2.393 117 C HA -0.225 4.235 4.460 0.000 0.000 0.276 117 C C 2.461 177.520 174.990 0.115 0.000 1.215 117 C CA 1.522 60.654 59.018 0.190 0.000 1.743 117 C CB -0.740 27.100 27.740 0.166 0.000 2.044 117 C HN 0.537 nan 8.230 nan 0.000 0.464 118 D N 0.217 120.665 120.400 0.079 0.000 2.117 118 D HA -0.128 4.512 4.640 0.000 0.000 0.197 118 D C 2.278 178.578 176.300 0.000 0.000 0.987 118 D CA 1.199 55.225 54.000 0.042 0.000 0.829 118 D CB -0.533 40.292 40.800 0.043 0.000 0.961 118 D HN 0.638 nan 8.370 nan 0.000 0.460 119 K N 0.379 120.738 120.400 -0.068 0.000 2.097 119 K HA -0.041 4.279 4.320 0.000 0.000 0.205 119 K C 1.911 178.489 176.600 -0.036 0.000 1.050 119 K CA 1.012 57.190 56.287 -0.181 0.000 0.938 119 K CB 0.057 32.249 32.500 -0.512 0.000 0.718 119 K HN 0.028 nan 8.250 nan 0.000 0.442 120 A N 0.955 123.787 122.820 0.019 0.000 1.929 120 A HA -0.147 4.173 4.320 0.000 0.000 0.216 120 A C 2.050 179.734 177.584 0.168 0.000 1.176 120 A CA 0.923 53.074 52.037 0.189 0.000 0.628 120 A CB -0.427 18.753 19.000 0.299 0.000 0.816 120 A HN 0.322 nan 8.150 nan 0.000 0.444 121 Q N 0.542 120.401 119.800 0.098 0.000 2.135 121 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 121 Q C 1.744 177.770 176.000 0.043 0.000 0.981 121 Q CA 2.018 57.857 55.803 0.060 0.000 0.856 121 Q CB -0.215 28.549 28.738 0.044 0.000 0.902 121 Q HN 0.722 nan 8.270 nan 0.000 0.425 122 K N 0.156 120.582 120.400 0.042 0.000 2.147 122 K HA -0.060 4.260 4.320 0.000 0.000 0.205 122 K C 1.334 177.945 176.600 0.019 0.000 1.049 122 K CA 1.066 57.367 56.287 0.023 0.000 0.936 122 K CB -0.054 32.453 32.500 0.011 0.000 0.722 122 K HN 0.264 nan 8.250 nan 0.000 0.446 123 N N 0.781 119.510 118.700 0.049 0.000 2.375 123 N HA -0.023 4.717 4.740 0.000 0.000 0.220 123 N C 0.336 175.839 175.510 -0.012 0.000 1.170 123 N CA 0.778 53.831 53.050 0.005 0.000 0.833 123 N CB 0.586 39.072 38.487 -0.003 0.000 1.069 123 N HN 0.297 nan 8.380 nan 0.000 0.479 124 T N -4.396 110.149 114.554 -0.015 0.000 3.130 124 T HA 0.092 4.442 4.350 0.000 0.000 0.288 124 T C 0.941 175.593 174.700 -0.081 0.000 0.936 124 T CA -0.299 61.770 62.100 -0.051 0.000 0.897 124 T CB 0.427 69.268 68.868 -0.044 0.000 1.178 124 T HN 0.006 nan 8.240 nan 0.000 0.543 125 Q N 0.566 120.336 119.800 -0.051 0.000 2.140 125 Q HA 0.428 4.768 4.340 0.000 0.000 0.227 125 Q C -0.662 175.326 176.000 -0.021 0.000 0.798 125 Q CA -0.130 55.642 55.803 -0.053 0.000 0.987 125 Q CB 1.040 29.761 28.738 -0.029 0.000 1.161 125 Q HN 0.398 nan 8.270 nan 0.000 0.480 126 S N 0.198 115.894 115.700 -0.007 0.000 2.500 126 S HA 0.304 4.774 4.470 0.000 0.000 0.301 126 S C -1.243 173.391 174.600 0.058 0.000 1.092 126 S CA -0.607 57.609 58.200 0.027 0.000 1.030 126 S CB 0.986 64.193 63.200 0.012 0.000 1.031 126 S HN 0.278 nan 8.310 nan 0.000 0.483 127 Y N 2.088 122.361 120.300 -0.044 0.000 2.480 127 Y HA 0.405 4.955 4.550 0.000 0.000 0.338 127 Y C 1.383 177.258 175.900 -0.041 0.000 1.220 127 Y CA 1.507 59.581 58.100 -0.042 0.000 1.430 127 Y CB 0.082 38.522 38.460 -0.033 0.000 1.311 127 Y HN 0.964 nan 8.280 nan 0.000 0.575 128 G N 2.441 110.823 108.800 -0.696 0.000 2.336 128 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 128 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 128 G C 0.565 175.294 174.900 -0.286 0.000 1.053 128 G CA 0.167 44.929 45.100 -0.563 0.000 0.625 128 G HN 1.280 nan 8.290 nan 0.000 0.511 129 G N -0.083 108.601 108.800 -0.194 0.000 2.557 129 G HA2 0.751 4.711 3.960 0.000 0.000 0.292 129 G HA3 0.751 4.711 3.960 0.000 0.000 0.292 129 G C -0.012 174.800 174.900 -0.148 0.000 1.237 129 G CA 0.065 45.071 45.100 -0.157 0.000 0.978 129 G HN 1.204 nan 8.290 nan 0.000 0.498 130 R N -0.787 119.615 120.500 -0.163 0.000 2.771 130 R HA 0.591 4.931 4.340 0.000 0.000 0.274 130 R C -3.150 173.049 176.300 -0.169 0.000 0.987 130 R CA -1.649 54.368 56.100 -0.138 0.000 0.908 130 R CB 1.495 31.720 30.300 -0.124 0.000 1.213 130 R HN 0.247 nan 8.270 nan 0.000 0.468 131 P HA 0.071 nan 4.420 nan 0.000 0.272 131 P C -1.137 176.122 177.300 -0.069 0.000 1.240 131 P CA -0.267 62.807 63.100 -0.043 0.000 0.791 131 P CB 0.227 31.930 31.700 0.005 0.000 0.978 132 Y N -0.358 119.967 120.300 0.042 0.000 2.346 132 Y HA 0.376 4.926 4.550 0.000 0.000 0.330 132 Y C 1.788 177.726 175.900 0.063 0.000 1.178 132 Y CA 0.603 58.744 58.100 0.069 0.000 1.331 132 Y CB 0.196 38.742 38.460 0.144 0.000 1.253 132 Y HN 0.398 nan 8.280 nan 0.000 0.529 133 G N 2.259 111.167 108.800 0.181 0.000 4.420 133 G HA2 0.435 4.395 3.960 0.000 0.000 0.299 133 G HA3 0.435 4.395 3.960 0.000 0.000 0.299 133 G C -1.302 173.680 174.900 0.138 0.000 1.343 133 G CA -0.123 45.052 45.100 0.126 0.000 1.272 133 G HN 0.496 nan 8.290 nan 0.000 0.610 134 V N -0.354 119.670 119.914 0.184 0.000 3.120 134 V HA 0.880 5.000 4.120 0.000 0.000 0.303 134 V C -0.134 176.074 176.094 0.189 0.000 1.238 134 V CA -0.248 62.155 62.300 0.172 0.000 1.008 134 V CB 2.257 34.192 31.823 0.187 0.000 1.064 134 V HN 0.457 nan 8.190 nan 0.000 0.434 135 G N 4.120 113.008 108.800 0.147 0.000 2.417 135 G HA2 0.764 4.724 3.960 0.000 0.000 0.334 135 G HA3 0.764 4.724 3.960 0.000 0.000 0.334 135 G C -1.592 173.442 174.900 0.222 0.000 1.150 135 G CA -0.675 44.508 45.100 0.138 0.000 0.923 135 G HN 0.804 nan 8.290 nan 0.000 0.485 136 L N 0.621 122.031 121.223 0.312 0.000 2.422 136 L HA 0.507 4.847 4.340 0.000 0.000 0.264 136 L C -0.744 176.231 176.870 0.176 0.000 0.984 136 L CA -0.732 54.248 54.840 0.232 0.000 0.819 136 L CB 2.549 44.731 42.059 0.205 0.000 1.330 136 L HN 0.226 nan 8.230 nan 0.000 0.410 137 L N 3.919 125.209 121.223 0.112 0.000 2.319 137 L HA 0.550 4.890 4.340 0.000 0.000 0.281 137 L C -0.992 175.923 176.870 0.076 0.000 1.005 137 L CA -0.492 54.404 54.840 0.094 0.000 0.828 137 L CB 1.908 44.019 42.059 0.086 0.000 1.227 137 L HN 0.419 nan 8.230 nan 0.000 0.415 138 I N 4.963 125.569 120.570 0.060 0.000 2.354 138 I HA 0.438 4.608 4.170 0.000 0.000 0.292 138 I C 0.030 176.185 176.117 0.063 0.000 0.989 138 I CA -0.237 61.083 61.300 0.032 0.000 1.188 138 I CB 1.625 39.610 38.000 -0.025 0.000 1.342 138 I HN 0.407 nan 8.210 nan 0.000 0.457 139 I N 2.412 123.043 120.570 0.102 0.000 2.646 139 I HA 1.069 5.239 4.170 0.000 0.000 0.299 139 I C -0.076 176.132 176.117 0.151 0.000 1.036 139 I CA -0.416 60.971 61.300 0.146 0.000 1.074 139 I CB 2.205 40.313 38.000 0.180 0.000 1.258 139 I HN 0.623 nan 8.210 nan 0.000 0.430 140 G N 2.990 111.897 108.800 0.178 0.000 2.601 140 G HA2 0.473 4.434 3.960 0.000 0.000 0.291 140 G HA3 0.473 4.434 3.960 0.000 0.000 0.291 140 G C -2.662 172.418 174.900 0.300 0.000 1.456 140 G CA -0.586 44.623 45.100 0.181 0.000 0.804 140 G HN 0.674 nan 8.290 nan 0.000 0.499 141 Y N 1.904 122.315 120.300 0.186 0.000 2.332 141 Y HA 0.515 5.065 4.550 0.000 0.000 0.326 141 Y C -0.467 175.570 175.900 0.228 0.000 0.978 141 Y CA -0.721 57.482 58.100 0.172 0.000 1.205 141 Y CB 1.361 39.866 38.460 0.075 0.000 1.131 141 Y HN 0.869 nan 8.280 nan 0.000 0.462 142 D N 2.023 122.386 120.400 -0.062 0.000 2.726 142 D HA 0.261 4.901 4.640 0.000 0.000 0.241 142 D C 0.168 176.365 176.300 -0.171 0.000 1.150 142 D CA -0.569 53.415 54.000 -0.027 0.000 1.089 142 D CB 0.634 41.457 40.800 0.039 0.000 1.260 142 D HN 0.296 nan 8.370 nan 0.000 0.637 143 K N -0.876 119.470 120.400 -0.090 0.000 2.574 143 K HA 0.050 4.370 4.320 0.000 0.000 0.193 143 K C 0.482 177.036 176.600 -0.076 0.000 1.035 143 K CA 0.770 57.008 56.287 -0.082 0.000 0.982 143 K CB -0.199 32.269 32.500 -0.053 0.000 0.795 143 K HN 0.447 nan 8.250 nan 0.000 0.491 144 S N -1.339 114.328 115.700 -0.055 0.000 2.952 144 S HA 0.347 4.817 4.470 0.000 0.000 0.251 144 S C 0.583 175.095 174.600 -0.146 0.000 1.021 144 S CA -0.185 58.008 58.200 -0.012 0.000 1.067 144 S CB 0.846 64.112 63.200 0.110 0.000 1.002 144 S HN 0.387 nan 8.310 nan 0.000 0.574 145 G N 1.516 110.058 108.800 -0.429 0.000 2.508 145 G HA2 0.253 4.213 3.960 0.000 0.000 0.220 145 G HA3 0.253 4.213 3.960 0.000 0.000 0.220 145 G C 0.016 174.463 174.900 -0.756 0.000 1.287 145 G CA -0.378 44.293 45.100 -0.715 0.000 0.916 145 G HN 1.461 nan 8.290 nan 0.000 0.574 146 A N 0.304 122.922 122.820 -0.336 0.000 2.371 146 A HA 0.724 5.044 4.320 0.000 0.000 0.257 146 A C 0.089 177.393 177.584 -0.466 0.000 1.089 146 A CA 0.272 52.256 52.037 -0.089 0.000 0.794 146 A CB 0.334 19.412 19.000 0.129 0.000 1.029 146 A HN 1.122 nan 8.150 nan 0.000 0.488 147 H N 0.336 119.440 119.070 0.057 0.000 2.996 147 H HA 0.543 5.100 4.556 0.000 0.000 0.368 147 H C -1.764 173.581 175.328 0.028 0.000 1.185 147 H CA -0.562 55.492 56.048 0.010 0.000 1.160 147 H CB 1.742 31.489 29.762 -0.026 0.000 1.820 147 H HN 0.580 nan 8.280 nan 0.000 0.547 148 L N 2.954 124.253 121.223 0.126 0.000 2.438 148 L HA 0.476 4.816 4.340 0.000 0.000 0.270 148 L C -1.962 174.939 176.870 0.053 0.000 0.972 148 L CA -0.555 54.337 54.840 0.086 0.000 0.831 148 L CB 1.499 43.603 42.059 0.076 0.000 1.273 148 L HN 0.345 nan 8.230 nan 0.000 0.405 149 L N 3.783 125.035 121.223 0.048 0.000 2.381 149 L HA 0.606 4.946 4.340 0.000 0.000 0.268 149 L C -0.479 176.427 176.870 0.060 0.000 0.997 149 L CA -0.229 54.631 54.840 0.033 0.000 0.818 149 L CB 1.994 44.058 42.059 0.008 0.000 1.310 149 L HN 0.682 nan 8.230 nan 0.000 0.416 150 E N 2.222 122.459 120.200 0.062 0.000 2.165 150 E HA 0.313 4.663 4.350 0.000 0.000 0.266 150 E C -1.803 174.865 176.600 0.113 0.000 0.889 150 E CA -0.587 55.861 56.400 0.080 0.000 0.756 150 E CB 1.291 31.018 29.700 0.046 0.000 1.131 150 E HN 0.398 nan 8.360 nan 0.000 0.411 151 F N 4.322 124.268 119.950 -0.008 0.000 2.427 151 F HA 0.380 4.907 4.527 0.000 0.000 0.346 151 F C -0.829 174.969 175.800 -0.003 0.000 1.120 151 F CA -0.494 57.497 58.000 -0.015 0.000 1.033 151 F CB 1.175 40.156 39.000 -0.032 0.000 1.126 151 F HN 0.300 nan 8.300 nan 0.000 0.462 152 Q N 7.072 126.322 119.800 -0.915 0.000 2.342 152 Q HA 0.329 4.669 4.340 0.000 0.000 0.267 152 Q C -2.097 173.247 176.000 -1.093 0.000 1.038 152 Q CA -2.269 53.070 55.803 -0.773 0.000 0.832 152 Q CB 1.891 30.430 28.738 -0.333 0.000 1.323 152 Q HN 0.412 nan 8.270 nan 0.000 0.448 153 P HA -0.184 nan 4.420 nan 0.000 0.220 153 P C 1.059 178.273 177.300 -0.143 0.000 1.144 153 P CA 1.515 64.455 63.100 -0.267 0.000 0.800 153 P CB 0.313 31.990 31.700 -0.039 0.000 0.772 154 S N -2.098 113.493 115.700 -0.181 0.000 2.474 154 S HA 0.052 4.522 4.470 0.000 0.000 0.235 154 S C 1.792 176.351 174.600 -0.069 0.000 0.997 154 S CA 1.007 59.149 58.200 -0.096 0.000 0.949 154 S CB -1.244 61.901 63.200 -0.092 0.000 0.766 154 S HN 0.302 nan 8.310 nan 0.000 0.517 155 G N 0.973 109.696 108.800 -0.128 0.000 2.179 155 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 155 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 155 G C -0.246 174.654 174.900 0.000 0.000 0.990 155 G CA -0.220 44.883 45.100 0.005 0.000 0.646 155 G HN 0.488 nan 8.290 nan 0.000 0.517 156 N N 0.734 119.382 118.700 -0.085 0.000 2.442 156 N HA 0.435 5.175 4.740 0.000 0.000 0.265 156 N C -0.259 175.232 175.510 -0.032 0.000 1.138 156 N CA 0.324 53.349 53.050 -0.041 0.000 0.956 156 N CB 1.911 40.366 38.487 -0.054 0.000 1.067 156 N HN 0.150 nan 8.380 nan 0.000 0.474 157 V N 2.287 122.228 119.914 0.045 0.000 2.540 157 V HA 0.441 4.561 4.120 0.000 0.000 0.302 157 V C 0.115 176.228 176.094 0.031 0.000 1.035 157 V CA -0.526 61.819 62.300 0.074 0.000 0.873 157 V CB 1.985 33.883 31.823 0.124 0.000 0.992 157 V HN 0.562 nan 8.190 nan 0.000 0.428 158 T N 3.550 118.116 114.554 0.020 0.000 2.876 158 T HA 0.416 4.766 4.350 0.000 0.000 0.289 158 T C -0.641 174.053 174.700 -0.010 0.000 1.014 158 T CA -0.535 61.566 62.100 0.002 0.000 0.986 158 T CB 2.065 70.934 68.868 0.002 0.000 1.021 158 T HN 0.773 nan 8.240 nan 0.000 0.458 159 E N 2.729 122.910 120.200 -0.032 0.000 2.227 159 E HA 0.599 4.949 4.350 0.000 0.000 0.282 159 E C -1.094 175.454 176.600 -0.088 0.000 1.015 159 E CA -0.470 55.900 56.400 -0.049 0.000 0.823 159 E CB 0.512 30.179 29.700 -0.055 0.000 1.081 159 E HN 0.442 nan 8.360 nan 0.000 0.396 160 L N 3.020 124.190 121.223 -0.089 0.000 2.322 160 L HA 0.325 4.665 4.340 0.000 0.000 0.252 160 L C -0.174 176.610 176.870 -0.143 0.000 1.055 160 L CA -0.922 53.848 54.840 -0.118 0.000 0.849 160 L CB 0.782 42.840 42.059 -0.001 0.000 1.446 160 L HN 0.604 nan 8.230 nan 0.000 0.416 161 Y N 0.014 120.334 120.300 0.034 0.000 2.448 161 Y HA 0.400 4.950 4.550 0.000 0.000 0.289 161 Y C 1.181 177.104 175.900 0.038 0.000 1.114 161 Y CA 0.535 58.652 58.100 0.030 0.000 1.235 161 Y CB 0.456 38.926 38.460 0.018 0.000 1.045 161 Y HN 0.601 nan 8.280 nan 0.000 0.554 162 G N -1.858 107.053 108.800 0.184 0.000 2.547 162 G HA2 0.472 4.432 3.960 0.000 0.000 0.291 162 G HA3 0.472 4.432 3.960 0.000 0.000 0.291 162 G C -1.313 173.650 174.900 0.106 0.000 1.471 162 G CA -0.071 45.109 45.100 0.132 0.000 0.798 162 G HN -0.080 nan 8.290 nan 0.000 0.504 163 T N -1.780 112.831 114.554 0.094 0.000 2.652 163 T HA 0.805 5.155 4.350 0.000 0.000 0.303 163 T C -1.655 173.092 174.700 0.077 0.000 1.738 163 T CA 0.738 62.887 62.100 0.082 0.000 0.969 163 T CB 0.974 69.882 68.868 0.066 0.000 1.778 163 T HN 2.415 nan 8.240 nan 0.000 0.494 164 A N 1.215 124.076 122.820 0.068 0.000 2.574 164 A HA 0.869 5.189 4.320 0.000 0.000 0.297 164 A C -1.259 176.356 177.584 0.052 0.000 1.062 164 A CA -0.679 51.395 52.037 0.061 0.000 0.686 164 A CB 1.051 20.089 19.000 0.062 0.000 1.285 164 A HN 1.315 nan 8.150 nan 0.000 0.403 165 I N -1.274 119.326 120.570 0.050 0.000 2.969 165 I HA 0.972 5.142 4.170 0.000 0.000 0.307 165 I C 0.268 176.411 176.117 0.044 0.000 1.149 165 I CA -0.387 60.940 61.300 0.045 0.000 1.008 165 I CB 2.136 40.164 38.000 0.046 0.000 1.232 165 I HN 1.999 nan 8.210 nan 0.000 0.435 166 G N 2.161 110.985 108.800 0.040 0.000 2.422 166 G HA2 0.358 4.318 3.960 0.000 0.000 0.607 166 G HA3 0.358 4.318 3.960 0.000 0.000 0.607 166 G C -0.656 174.265 174.900 0.035 0.000 1.270 166 G CA -0.387 44.737 45.100 0.039 0.000 0.992 166 G HN 1.481 nan 8.290 nan 0.000 0.499 167 A N -0.318 122.522 122.820 0.033 0.000 2.477 167 A HA 0.655 4.975 4.320 0.000 0.000 0.246 167 A C 1.466 179.067 177.584 0.029 0.000 1.078 167 A CA 1.359 53.414 52.037 0.029 0.000 0.770 167 A CB -0.287 18.729 19.000 0.026 0.000 1.011 167 A HN 1.974 nan 8.150 nan 0.000 0.494 168 R N 0.742 121.259 120.500 0.028 0.000 3.946 168 R HA -0.241 4.099 4.340 0.000 0.000 0.329 168 R C 1.467 177.785 176.300 0.030 0.000 1.209 168 R CA 1.053 57.169 56.100 0.027 0.000 0.909 168 R CB -2.604 27.709 30.300 0.023 0.000 1.355 168 R HN 1.070 nan 8.270 nan 0.000 0.539 169 S N -0.164 115.556 115.700 0.034 0.000 2.419 169 S HA -0.267 4.203 4.470 0.000 0.000 0.233 169 S C 1.751 176.378 174.600 0.045 0.000 1.016 169 S CA 1.255 59.478 58.200 0.039 0.000 0.974 169 S CB -0.011 63.213 63.200 0.041 0.000 0.786 169 S HN 0.389 nan 8.310 nan 0.000 0.492 170 Q N 2.198 122.023 119.800 0.042 0.000 2.234 170 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 170 Q C 1.923 177.955 176.000 0.054 0.000 0.980 170 Q CA 1.781 57.611 55.803 0.046 0.000 0.869 170 Q CB -1.343 27.418 28.738 0.039 0.000 0.912 170 Q HN 0.640 nan 8.270 nan 0.000 0.436 171 G N -0.085 108.744 108.800 0.049 0.000 2.484 171 G HA2 -0.222 3.739 3.960 0.000 0.000 0.215 171 G HA3 -0.222 3.739 3.960 0.000 0.000 0.215 171 G C 1.474 176.425 174.900 0.085 0.000 1.219 171 G CA 1.298 46.431 45.100 0.055 0.000 0.791 171 G HN 0.540 nan 8.290 nan 0.000 0.550 172 A N 0.496 123.358 122.820 0.070 0.000 1.948 172 A HA -0.099 4.221 4.320 0.000 0.000 0.220 172 A C 2.240 179.927 177.584 0.171 0.000 1.177 172 A CA 2.339 54.439 52.037 0.105 0.000 0.636 172 A CB -0.468 18.569 19.000 0.062 0.000 0.815 172 A HN 0.429 nan 8.150 nan 0.000 0.449 173 K N -1.235 119.234 120.400 0.115 0.000 2.026 173 K HA -0.129 4.191 4.320 0.000 0.000 0.208 173 K C 2.112 178.771 176.600 0.098 0.000 1.048 173 K CA 1.867 58.215 56.287 0.102 0.000 0.929 173 K CB -0.324 32.219 32.500 0.072 0.000 0.713 173 K HN 0.446 nan 8.250 nan 0.000 0.439 174 T N 0.020 114.631 114.554 0.096 0.000 2.746 174 T HA -0.182 4.168 4.350 0.000 0.000 0.267 174 T C 1.400 176.147 174.700 0.080 0.000 1.039 174 T CA 1.455 63.600 62.100 0.074 0.000 1.142 174 T CB -0.399 68.511 68.868 0.069 0.000 0.866 174 T HN 0.373 nan 8.240 nan 0.000 0.444 175 Y N 1.752 122.064 120.300 0.019 0.000 2.128 175 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 175 Y C 1.953 177.864 175.900 0.017 0.000 1.154 175 Y CA 1.310 59.420 58.100 0.016 0.000 1.149 175 Y CB -0.545 37.925 38.460 0.017 0.000 0.976 175 Y HN 0.129 nan 8.280 nan 0.000 0.505 176 L N 0.242 121.461 121.223 -0.006 0.000 2.093 176 L HA -0.183 4.157 4.340 0.000 0.000 0.208 176 L C 2.474 179.277 176.870 -0.111 0.000 1.085 176 L CA 1.778 56.564 54.840 -0.091 0.000 0.755 176 L CB -0.550 41.569 42.059 0.101 0.000 0.904 176 L HN 0.305 nan 8.230 nan 0.000 0.435 177 E N -0.349 119.823 120.200 -0.047 0.000 2.409 177 E HA -0.188 4.162 4.350 0.000 0.000 0.198 177 E C 2.251 178.803 176.600 -0.080 0.000 1.024 177 E CA 0.373 56.752 56.400 -0.034 0.000 0.861 177 E CB 0.264 29.967 29.700 0.004 0.000 0.788 177 E HN 0.199 nan 8.360 nan 0.000 0.521 178 R N -0.618 119.794 120.500 -0.146 0.000 2.087 178 R HA 0.064 4.404 4.340 0.000 0.000 0.213 178 R C 1.808 177.974 176.300 -0.223 0.000 1.137 178 R CA 1.242 57.245 56.100 -0.162 0.000 1.022 178 R CB -0.429 29.775 30.300 -0.159 0.000 0.920 178 R HN 0.068 nan 8.270 nan 0.000 0.451 179 T N 2.598 116.921 114.554 -0.384 0.000 3.113 179 T HA -0.041 4.309 4.350 0.000 0.000 0.263 179 T C 1.066 175.639 174.700 -0.212 0.000 1.143 179 T CA -0.081 61.800 62.100 -0.363 0.000 1.090 179 T CB -0.351 68.132 68.868 -0.642 0.000 0.922 179 T HN -0.009 nan 8.240 nan 0.000 0.521 184 G N 1.803 110.652 108.800 0.081 0.000 2.168 184 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 184 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 184 G C 0.190 175.066 174.900 -0.040 0.000 0.977 184 G CA 0.570 45.701 45.100 0.051 0.000 0.659 184 G HN 0.644 nan 8.290 nan 0.000 0.533 185 N N 0.157 118.784 118.700 -0.121 0.000 2.675 185 N HA 0.368 5.108 4.740 0.000 0.000 0.254 185 N C -0.954 174.426 175.510 -0.216 0.000 1.224 185 N CA -1.333 51.637 53.050 -0.133 0.000 0.777 185 N CB 1.507 39.957 38.487 -0.061 0.000 1.256 185 N HN 0.011 nan 8.380 nan 0.000 0.531 186 P HA -0.170 nan 4.420 nan 0.000 0.214 186 P C 0.456 177.709 177.300 -0.079 0.000 1.163 186 P CA 1.269 64.191 63.100 -0.297 0.000 0.883 186 P CB 0.355 31.913 31.700 -0.237 0.000 0.788 187 D N -0.161 120.241 120.400 0.003 0.000 2.149 187 D HA -0.191 4.449 4.640 0.000 0.000 0.194 187 D C 1.953 178.326 176.300 0.123 0.000 1.001 187 D CA 1.164 55.247 54.000 0.138 0.000 0.849 187 D CB -0.246 40.590 40.800 0.060 0.000 0.939 187 D HN 0.245 nan 8.370 nan 0.000 0.449 188 E N 0.772 120.991 120.200 0.032 0.000 2.047 188 E HA -0.070 4.280 4.350 0.000 0.000 0.191 188 E C 2.471 179.089 176.600 0.030 0.000 0.987 188 E CA 0.032 56.451 56.400 0.031 0.000 0.799 188 E CB -0.555 29.147 29.700 0.004 0.000 0.752 188 E HN 0.324 nan 8.360 nan 0.000 0.449 189 L N 0.468 121.688 121.223 -0.006 0.000 2.043 189 L HA -0.234 4.106 4.340 0.000 0.000 0.212 189 L C 2.420 179.290 176.870 0.000 0.000 1.075 189 L CA 1.065 55.906 54.840 0.001 0.000 0.752 189 L CB -0.240 41.806 42.059 -0.022 0.000 0.891 189 L HN 0.124 nan 8.230 nan 0.000 0.432 190 I N -0.230 120.320 120.570 -0.033 0.000 2.179 190 I HA -0.341 3.830 4.170 0.000 0.000 0.242 190 I C 2.510 178.586 176.117 -0.067 0.000 1.088 190 I CA 1.466 62.688 61.300 -0.129 0.000 1.357 190 I CB -0.306 37.459 38.000 -0.392 0.000 1.051 190 I HN 0.117 nan 8.210 nan 0.000 0.409 191 K N 0.481 120.922 120.400 0.069 0.000 2.074 191 K HA -0.214 4.106 4.320 0.000 0.000 0.209 191 K C 2.206 178.844 176.600 0.064 0.000 1.048 191 K CA 1.672 58.032 56.287 0.120 0.000 0.926 191 K CB -0.373 32.213 32.500 0.144 0.000 0.713 191 K HN 0.376 nan 8.250 nan 0.000 0.444 192 A N 0.841 123.704 122.820 0.072 0.000 1.972 192 A HA -0.078 4.242 4.320 0.000 0.000 0.219 192 A C 2.321 179.970 177.584 0.107 0.000 1.169 192 A CA 1.834 53.942 52.037 0.119 0.000 0.635 192 A CB -0.862 18.211 19.000 0.122 0.000 0.810 192 A HN 0.454 nan 8.150 nan 0.000 0.446 193 G N -0.695 108.133 108.800 0.046 0.000 2.394 193 G HA2 -0.043 3.917 3.960 0.000 0.000 0.215 193 G HA3 -0.043 3.917 3.960 0.000 0.000 0.215 193 G C 1.403 176.289 174.900 -0.023 0.000 1.165 193 G CA 1.128 46.241 45.100 0.022 0.000 0.784 193 G HN 0.315 nan 8.290 nan 0.000 0.535 194 V N 0.530 120.419 119.914 -0.042 0.000 2.809 194 V HA -0.074 4.046 4.120 0.000 0.000 0.256 194 V C 2.423 178.460 176.094 -0.095 0.000 1.080 194 V CA 1.916 64.183 62.300 -0.054 0.000 1.102 194 V CB -0.059 31.751 31.823 -0.022 0.000 0.705 194 V HN 0.534 nan 8.190 nan 0.000 0.475 195 E N 0.275 120.399 120.200 -0.126 0.000 2.158 195 E HA -0.086 4.264 4.350 0.000 0.000 0.191 195 E C 2.220 178.434 176.600 -0.642 0.000 0.982 195 E CA 0.957 57.186 56.400 -0.284 0.000 0.823 195 E CB -0.093 29.493 29.700 -0.190 0.000 0.766 195 E HN 0.578 nan 8.360 nan 0.000 0.468 196 A N 0.872 123.386 122.820 -0.511 0.000 1.930 196 A HA -0.068 4.252 4.320 0.000 0.000 0.215 196 A C 2.113 179.570 177.584 -0.211 0.000 1.176 196 A CA 0.694 52.452 52.037 -0.465 0.000 0.632 196 A CB -0.393 18.673 19.000 0.110 0.000 0.819 196 A HN 0.406 nan 8.150 nan 0.000 0.445 197 I N 0.589 121.083 120.570 -0.126 0.000 2.353 197 I HA -0.203 3.967 4.170 0.000 0.000 0.248 197 I C 2.517 178.588 176.117 -0.077 0.000 1.119 197 I CA 1.645 62.905 61.300 -0.066 0.000 1.417 197 I CB 0.008 37.986 38.000 -0.036 0.000 1.078 197 I HN 0.426 nan 8.210 nan 0.000 0.421 198 S N -0.419 115.214 115.700 -0.111 0.000 2.469 198 S HA -0.234 4.237 4.470 0.000 0.000 0.238 198 S C 1.769 176.315 174.600 -0.090 0.000 0.998 198 S CA 0.780 58.927 58.200 -0.088 0.000 0.957 198 S CB -0.404 62.739 63.200 -0.095 0.000 0.764 198 S HN 0.462 nan 8.310 nan 0.000 0.514 199 Q N 1.049 120.770 119.800 -0.131 0.000 2.482 199 Q HA 0.261 4.601 4.340 0.000 0.000 0.209 199 Q C 0.986 176.969 176.000 -0.029 0.000 0.961 199 Q CA 0.437 56.186 55.803 -0.090 0.000 0.945 199 Q CB -0.184 28.482 28.738 -0.120 0.000 1.012 199 Q HN 0.561 nan 8.270 nan 0.000 0.515 200 S N -1.291 114.395 115.700 -0.024 0.000 2.701 200 S HA 0.295 4.765 4.470 0.000 0.000 0.242 200 S C 0.157 174.759 174.600 0.003 0.000 1.025 200 S CA -0.346 57.854 58.200 0.000 0.000 1.016 200 S CB 0.542 63.747 63.200 0.009 0.000 0.977 200 S HN 0.205 nan 8.310 nan 0.000 0.546 201 L N 1.067 122.286 121.223 -0.005 0.000 2.464 201 L HA 0.447 4.787 4.340 0.000 0.000 0.224 201 L C 1.473 178.347 176.870 0.006 0.000 1.219 201 L CA 0.059 54.900 54.840 0.002 0.000 0.831 201 L CB 0.283 42.339 42.059 -0.005 0.000 1.284 201 L HN 0.201 nan 8.230 nan 0.000 0.522 202 R N -1.096 119.410 120.500 0.010 0.000 2.433 202 R HA -0.118 4.222 4.340 0.000 0.000 0.029 202 R C 1.095 177.403 176.300 0.014 0.000 0.820 202 R CA 0.620 56.727 56.100 0.011 0.000 3.313 202 R CB -0.918 29.389 30.300 0.013 0.000 0.894 202 R HN 0.718 nan 8.270 nan 0.000 0.556 203 D N 0.748 121.159 120.400 0.018 0.000 2.119 203 D HA -0.140 4.500 4.640 0.000 0.000 0.199 203 D C 0.464 176.778 176.300 0.023 0.000 0.987 203 D CA 2.162 56.175 54.000 0.021 0.000 0.858 203 D CB 0.139 40.955 40.800 0.027 0.000 1.008 203 D HN 0.493 nan 8.370 nan 0.000 0.450 211 S N 4.782 120.479 115.700 -0.004 0.000 2.614 211 S HA 0.906 5.376 4.470 0.000 0.000 0.288 211 S C -1.335 173.258 174.600 -0.011 0.000 1.137 211 S CA -0.584 57.621 58.200 0.008 0.000 0.992 211 S CB 0.749 63.964 63.200 0.025 0.000 1.026 211 S HN 0.518 nan 8.310 nan 0.000 0.486 212 I N 3.015 123.577 120.570 -0.014 0.000 2.689 212 I HA 0.767 4.937 4.170 0.000 0.000 0.299 212 I C -0.192 175.864 176.117 -0.103 0.000 1.059 212 I CA -0.848 60.419 61.300 -0.055 0.000 1.055 212 I CB 1.782 39.726 38.000 -0.093 0.000 1.243 212 I HN 0.759 nan 8.210 nan 0.000 0.425 213 A N 6.240 128.952 122.820 -0.180 0.000 2.486 213 A HA 0.871 5.191 4.320 0.000 0.000 0.300 213 A C -1.414 175.934 177.584 -0.393 0.000 1.048 213 A CA -0.487 51.301 52.037 -0.415 0.000 0.696 213 A CB 2.360 21.078 19.000 -0.470 0.000 1.278 213 A HN 0.725 nan 8.150 nan 0.000 0.405 214 I N 1.462 121.734 120.570 -0.496 0.000 2.865 214 I HA 0.813 4.983 4.170 0.000 0.000 0.302 214 I C -1.667 174.291 176.117 -0.265 0.000 1.140 214 I CA -0.983 60.166 61.300 -0.251 0.000 1.021 214 I CB 2.168 40.149 38.000 -0.032 0.000 1.233 214 I HN 0.685 nan 8.210 nan 0.000 0.427 215 V N 5.325 125.204 119.914 -0.059 0.000 3.048 215 V HA 1.020 5.140 4.120 0.000 0.000 0.303 215 V C -0.611 175.455 176.094 -0.047 0.000 1.214 215 V CA 0.530 62.837 62.300 0.011 0.000 0.984 215 V CB 1.881 33.810 31.823 0.177 0.000 1.054 215 V HN 1.111 nan 8.190 nan 0.000 0.430 216 G N 3.159 111.810 108.800 -0.248 0.000 2.322 216 G HA2 0.280 4.240 3.960 0.000 0.000 0.295 216 G HA3 0.280 4.240 3.960 0.000 0.000 0.295 216 G C -0.076 174.121 174.900 -1.171 0.000 1.369 216 G CA 0.097 44.700 45.100 -0.828 0.000 0.821 216 G HN 0.979 nan 8.290 nan 0.000 0.536 217 K N -1.069 118.228 120.400 -1.838 0.000 2.063 217 K HA -0.274 4.046 4.320 0.000 0.000 0.225 217 K C 0.624 176.953 176.600 -0.452 0.000 0.954 217 K CA 2.749 58.380 56.287 -1.093 0.000 0.988 217 K CB -0.107 32.069 32.500 -0.540 0.000 0.842 217 K HN 0.376 nan 8.250 nan 0.000 0.475 218 D N -0.720 119.498 120.400 -0.303 0.000 2.696 218 D HA 0.153 4.793 4.640 0.000 0.000 0.269 218 D C -1.109 175.143 176.300 -0.079 0.000 1.319 218 D CA 0.156 54.083 54.000 -0.122 0.000 0.826 218 D CB 1.225 41.993 40.800 -0.053 0.000 1.086 218 D HN 0.077 nan 8.370 nan 0.000 0.481 219 T N 2.585 117.062 114.554 -0.129 0.000 2.892 219 T HA 0.329 4.679 4.350 0.000 0.000 0.311 219 T C -2.676 172.016 174.700 -0.014 0.000 1.033 219 T CA -1.351 60.724 62.100 -0.042 0.000 0.991 219 T CB 2.546 71.412 68.868 -0.002 0.000 0.981 219 T HN -0.070 nan 8.240 nan 0.000 0.457 220 P HA 0.178 nan 4.420 nan 0.000 0.276 220 P C -0.004 177.356 177.300 0.099 0.000 1.230 220 P CA -0.638 62.514 63.100 0.086 0.000 0.776 220 P CB 0.519 32.267 31.700 0.080 0.000 0.888 221 F N 4.159 124.104 119.950 -0.007 0.000 2.512 221 F HA -0.007 4.520 4.527 0.000 0.000 0.406 221 F C 0.252 176.001 175.800 -0.084 0.000 0.990 221 F CA 1.156 59.131 58.000 -0.041 0.000 1.137 221 F CB -0.247 38.727 39.000 -0.042 0.000 0.960 221 F HN 0.323 nan 8.300 nan 0.000 0.533 222 T N 5.783 120.086 114.554 -0.418 0.000 2.900 222 T HA 0.707 5.057 4.350 0.000 0.000 0.295 222 T C -0.513 173.757 174.700 -0.717 0.000 1.044 222 T CA -1.033 60.825 62.100 -0.403 0.000 0.995 222 T CB 1.727 70.369 68.868 -0.376 0.000 1.072 222 T HN 0.450 nan 8.240 nan 0.000 0.473 223 I N 2.206 122.471 120.570 -0.509 0.000 2.404 223 I HA 0.401 4.571 4.170 0.000 0.000 0.293 223 I C -1.142 174.710 176.117 -0.440 0.000 0.992 223 I CA -1.095 59.943 61.300 -0.436 0.000 1.149 223 I CB 1.362 39.291 38.000 -0.118 0.000 1.315 223 I HN 0.629 nan 8.210 nan 0.000 0.446 224 Y N 3.559 123.822 120.300 -0.063 0.000 2.335 224 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 224 Y C -0.119 175.767 175.900 -0.024 0.000 0.977 224 Y CA -0.948 57.133 58.100 -0.032 0.000 1.114 224 Y CB 1.200 39.639 38.460 -0.035 0.000 1.182 224 Y HN 0.436 nan 8.280 nan 0.000 0.463 225 D N 0.994 121.486 120.400 0.153 0.000 2.732 225 D HA 0.497 5.137 4.640 0.000 0.000 0.229 225 D C 0.488 176.827 176.300 0.065 0.000 1.152 225 D CA 0.413 54.462 54.000 0.080 0.000 0.854 225 D CB 2.620 43.452 40.800 0.053 0.000 1.590 225 D HN 0.717 nan 8.370 nan 0.000 0.468 226 G N 2.434 111.251 108.800 0.028 0.000 2.556 226 G HA2 -0.381 3.579 3.960 0.000 0.000 0.283 226 G HA3 -0.381 3.579 3.960 0.000 0.000 0.283 226 G C 1.028 175.939 174.900 0.019 0.000 1.177 226 G CA 1.019 46.125 45.100 0.010 0.000 0.978 226 G HN 0.526 nan 8.290 nan 0.000 0.554 227 E N 0.393 120.601 120.200 0.015 0.000 2.136 227 E HA -0.044 4.306 4.350 0.000 0.000 0.202 227 E C 2.781 179.387 176.600 0.011 0.000 1.019 227 E CA 2.974 59.378 56.400 0.007 0.000 0.819 227 E CB -1.045 28.659 29.700 0.005 0.000 0.739 227 E HN 1.499 nan 8.360 nan 0.000 0.458 228 A N 0.820 123.660 122.820 0.033 0.000 2.076 228 A HA -0.096 4.224 4.320 0.000 0.000 0.220 228 A C 2.264 179.872 177.584 0.041 0.000 1.160 228 A CA 1.684 53.733 52.037 0.020 0.000 0.653 228 A CB -0.597 18.465 19.000 0.103 0.000 0.801 228 A HN 0.334 nan 8.150 nan 0.000 0.455 229 V N -4.451 115.518 119.914 0.091 0.000 3.621 229 V HA 0.496 4.616 4.120 0.000 0.000 0.285 229 V C 2.029 178.219 176.094 0.159 0.000 1.346 229 V CA 0.644 63.053 62.300 0.182 0.000 1.104 229 V CB -0.743 31.142 31.823 0.103 0.000 0.913 229 V HN 0.408 nan 8.190 nan 0.000 0.432 230 A N 2.707 125.558 122.820 0.050 0.000 1.892 230 A HA -0.234 4.087 4.320 0.000 0.000 0.218 230 A C 2.098 179.659 177.584 -0.039 0.000 1.188 230 A CA 2.363 54.400 52.037 0.001 0.000 0.631 230 A CB -0.611 18.375 19.000 -0.025 0.000 0.822 230 A HN 0.695 nan 8.150 nan 0.000 0.447 231 K N -0.957 119.367 120.400 -0.125 0.000 2.643 231 K HA -0.071 4.249 4.320 0.000 0.000 0.193 231 K C 0.060 176.381 176.600 -0.465 0.000 1.027 231 K CA 1.004 57.110 56.287 -0.301 0.000 1.033 231 K CB -0.559 31.687 32.500 -0.422 0.000 0.827 231 K HN 0.655 nan 8.250 nan 0.000 0.500 232 Y N -0.184 120.081 120.300 -0.059 0.000 2.499 232 Y HA 0.267 4.817 4.550 0.000 0.000 0.253 232 Y C 0.965 176.840 175.900 -0.043 0.000 1.105 232 Y CA -0.857 57.212 58.100 -0.050 0.000 1.240 232 Y CB 0.645 39.076 38.460 -0.049 0.000 1.289 232 Y HN -0.118 nan 8.280 nan 0.000 0.534 233 I N 0.000 120.616 120.570 0.077 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.320 61.300 0.033 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