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 1lj7_1_I DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SXXXXXXXSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 T N 0.874 115.434 114.554 0.011 0.000 2.912 2 T HA 0.474 4.824 4.350 0.000 0.000 0.288 2 T C -0.817 173.852 174.700 -0.051 0.000 1.030 2 T CA -0.527 61.572 62.100 -0.001 0.000 1.020 2 T CB 1.669 70.572 68.868 0.059 0.000 1.056 2 T HN 0.348 nan 8.240 nan 0.000 0.480 3 D N 2.181 122.541 120.400 -0.067 0.000 2.456 3 D HA 0.200 4.840 4.640 0.000 0.000 0.219 3 D C 0.609 176.808 176.300 -0.168 0.000 1.126 3 D CA -0.575 53.367 54.000 -0.096 0.000 0.890 3 D CB 0.543 41.315 40.800 -0.048 0.000 1.025 3 D HN 0.209 nan 8.370 nan 0.000 0.511 4 M N 1.220 120.596 119.600 -0.374 0.000 2.682 4 M HA 0.040 4.520 4.480 0.000 0.000 0.235 4 M C 0.614 176.811 176.300 -0.172 0.000 1.114 4 M CA 0.118 55.090 55.300 -0.546 0.000 1.053 4 M CB -1.131 30.578 32.600 -1.484 0.000 1.599 4 M HN 0.155 nan 8.290 nan 0.000 0.520 5 S N 1.067 116.761 115.700 -0.010 0.000 2.626 5 S HA 0.001 4.471 4.470 0.000 0.000 0.303 5 S C 1.172 175.840 174.600 0.113 0.000 1.256 5 S CA 0.472 58.769 58.200 0.162 0.000 1.069 5 S CB 0.059 63.309 63.200 0.084 0.000 0.807 5 S HN 0.531 nan 8.310 nan 0.000 0.500 6 R N 0.489 121.083 120.500 0.157 0.000 3.963 6 R HA -0.148 4.192 4.340 0.000 0.000 0.394 6 R C -0.705 175.588 176.300 -0.011 0.000 1.131 6 R CA 1.502 57.625 56.100 0.039 0.000 1.059 6 R CB -1.281 29.016 30.300 -0.004 0.000 1.614 6 R HN 0.634 nan 8.270 nan 0.000 0.546 7 K N -0.902 119.536 120.400 0.063 0.000 2.433 7 K HA 0.869 5.189 4.320 0.000 0.000 0.252 7 K C -1.092 175.536 176.600 0.047 0.000 1.015 7 K CA -0.514 55.756 56.287 -0.029 0.000 0.860 7 K CB 2.382 34.824 32.500 -0.096 0.000 1.359 7 K HN 0.069 nan 8.250 nan 0.000 0.452 8 A N 0.940 123.711 122.820 -0.081 0.000 2.574 8 A HA 0.644 4.964 4.320 0.000 0.000 0.297 8 A C -1.637 175.889 177.584 -0.098 0.000 1.062 8 A CA -0.781 51.251 52.037 -0.008 0.000 0.686 8 A CB 0.589 19.577 19.000 -0.020 0.000 1.285 8 A HN 0.469 nan 8.150 nan 0.000 0.403 9 F N 0.728 120.788 119.950 0.182 0.000 2.443 9 F HA 0.477 5.004 4.527 0.000 0.000 0.353 9 F C 0.692 176.412 175.800 -0.134 0.000 1.101 9 F CA -0.091 57.875 58.000 -0.057 0.000 1.226 9 F CB 1.681 40.633 39.000 -0.080 0.000 1.140 9 F HN 0.404 nan 8.300 nan 0.000 0.557 10 V N 5.271 125.134 119.914 -0.086 0.000 2.531 10 V HA 0.544 4.664 4.120 0.000 0.000 0.301 10 V C -1.384 174.583 176.094 -0.212 0.000 1.034 10 V CA -0.792 61.486 62.300 -0.038 0.000 0.865 10 V CB 1.122 33.003 31.823 0.097 0.000 0.995 10 V HN 0.516 nan 8.190 nan 0.000 0.424 11 F N 7.985 128.048 119.950 0.189 0.000 2.300 11 F HA 0.510 5.037 4.527 0.000 0.000 0.364 11 F C -1.541 174.332 175.800 0.121 0.000 1.090 11 F CA -2.161 55.920 58.000 0.134 0.000 1.200 11 F CB 1.197 40.251 39.000 0.090 0.000 1.493 11 F HN 0.389 nan 8.300 nan 0.000 0.518 12 P HA -0.169 nan 4.420 nan 0.000 0.214 12 P C -0.297 177.094 177.300 0.151 0.000 1.163 12 P CA 1.693 64.909 63.100 0.193 0.000 0.889 12 P CB 0.162 32.001 31.700 0.232 0.000 0.790 13 K N -1.129 119.367 120.400 0.161 0.000 2.443 13 K HA 0.404 4.724 4.320 0.000 0.000 0.251 13 K C -0.636 176.031 176.600 0.112 0.000 0.972 13 K CA -1.003 55.353 56.287 0.116 0.000 0.833 13 K CB 1.590 34.149 32.500 0.098 0.000 1.317 13 K HN -0.255 nan 8.250 nan 0.000 0.441 14 E N 1.368 121.617 120.200 0.082 0.000 2.493 14 E HA -0.019 4.331 4.350 0.000 0.000 0.255 14 E C -0.731 175.912 176.600 0.072 0.000 0.999 14 E CA 0.307 56.748 56.400 0.069 0.000 0.934 14 E CB 0.494 30.229 29.700 0.058 0.000 0.940 14 E HN 0.631 nan 8.360 nan 0.000 0.473 15 S N 2.578 118.321 115.700 0.072 0.000 2.697 15 S HA 0.355 4.825 4.470 0.000 0.000 0.289 15 S C -0.200 174.438 174.600 0.063 0.000 1.149 15 S CA -0.845 57.398 58.200 0.071 0.000 0.850 15 S CB 1.789 65.043 63.200 0.089 0.000 1.151 15 S HN 0.455 nan 8.310 nan 0.000 0.491 16 D N -0.801 119.637 120.400 0.065 0.000 2.520 16 D HA 0.237 4.877 4.640 0.000 0.000 0.223 16 D C 1.107 177.457 176.300 0.083 0.000 1.186 16 D CA 0.877 54.913 54.000 0.060 0.000 0.821 16 D CB 0.737 41.565 40.800 0.047 0.000 1.072 16 D HN 0.706 nan 8.370 nan 0.000 0.518 17 T N -3.788 110.829 114.554 0.105 0.000 3.009 17 T HA 0.254 4.604 4.350 0.000 0.000 0.267 17 T C 0.540 175.349 174.700 0.181 0.000 0.942 17 T CA -0.293 61.895 62.100 0.147 0.000 0.883 17 T CB 0.193 69.113 68.868 0.087 0.000 1.192 17 T HN -0.161 nan 8.240 nan 0.000 0.524 18 S N 2.486 118.272 115.700 0.144 0.000 2.545 18 S HA 0.683 5.153 4.470 0.000 0.000 0.275 18 S C -0.852 173.896 174.600 0.247 0.000 1.299 18 S CA -0.669 57.601 58.200 0.116 0.000 1.048 18 S CB 0.081 63.376 63.200 0.158 0.000 0.938 18 S HN 0.712 nan 8.310 nan 0.000 0.496 19 Y N -1.277 119.107 120.300 0.140 0.000 2.765 19 Y HA 0.624 5.174 4.550 0.000 0.000 0.350 19 Y C -1.968 173.991 175.900 0.099 0.000 1.196 19 Y CA -1.458 56.716 58.100 0.123 0.000 1.119 19 Y CB 0.304 38.765 38.460 0.001 0.000 1.368 19 Y HN 0.324 nan 8.280 nan 0.000 0.463 20 V N 1.954 122.023 119.914 0.260 0.000 2.604 20 V HA 0.701 4.822 4.120 0.000 0.000 0.305 20 V C -0.610 175.606 176.094 0.204 0.000 1.043 20 V CA -0.437 61.868 62.300 0.009 0.000 0.888 20 V CB 1.728 33.330 31.823 -0.370 0.000 0.995 20 V HN 0.847 nan 8.190 nan 0.000 0.429 21 S N 4.848 120.656 115.700 0.181 0.000 2.530 21 S HA 0.698 5.168 4.470 0.000 0.000 0.322 21 S C -1.005 173.696 174.600 0.168 0.000 1.085 21 S CA -0.534 57.782 58.200 0.193 0.000 1.096 21 S CB 0.557 63.894 63.200 0.227 0.000 0.988 21 S HN 0.419 nan 8.310 nan 0.000 0.466 22 L N 4.537 125.855 121.223 0.158 0.000 2.325 22 L HA 0.558 4.898 4.340 0.000 0.000 0.279 22 L C 0.205 177.154 176.870 0.130 0.000 1.054 22 L CA 0.051 55.010 54.840 0.199 0.000 0.804 22 L CB 1.104 43.320 42.059 0.262 0.000 1.200 22 L HN 0.659 nan 8.230 nan 0.000 0.436 23 K N 2.125 122.603 120.400 0.131 0.000 2.367 23 K HA 0.708 5.028 4.320 0.000 0.000 0.263 23 K C -0.704 175.952 176.600 0.094 0.000 1.000 23 K CA -0.361 55.974 56.287 0.082 0.000 0.891 23 K CB 1.524 34.060 32.500 0.060 0.000 1.117 23 K HN 0.721 nan 8.250 nan 0.000 0.443 24 A N 4.046 126.917 122.820 0.085 0.000 2.274 24 A HA 0.392 4.712 4.320 0.000 0.000 0.309 24 A C -2.021 175.613 177.584 0.083 0.000 1.226 24 A CA -1.429 50.672 52.037 0.107 0.000 0.853 24 A CB 0.128 19.217 19.000 0.149 0.000 1.146 24 A HN 0.529 nan 8.150 nan 0.000 0.518 25 P HA 0.145 nan 4.420 nan 0.000 0.225 25 P C -0.602 176.747 177.300 0.081 0.000 1.768 25 P CA -0.178 62.964 63.100 0.069 0.000 0.943 25 P CB -0.250 31.489 31.700 0.064 0.000 1.936 26 L N 2.081 123.356 121.223 0.088 0.000 2.397 26 L HA 0.223 4.563 4.340 0.000 0.000 0.271 26 L C 1.589 178.508 176.870 0.082 0.000 1.148 26 L CA 0.931 55.833 54.840 0.103 0.000 0.825 26 L CB 0.810 42.945 42.059 0.128 0.000 1.117 26 L HN 0.223 nan 8.230 nan 0.000 0.456 27 T N -1.125 113.481 114.554 0.087 0.000 3.051 27 T HA 0.279 4.629 4.350 0.000 0.000 0.254 27 T C 0.540 175.285 174.700 0.075 0.000 0.916 27 T CA -0.313 61.830 62.100 0.070 0.000 0.894 27 T CB 0.358 69.263 68.868 0.062 0.000 1.251 27 T HN 0.312 nan 8.240 nan 0.000 0.517 28 K N 2.776 123.232 120.400 0.093 0.000 2.259 28 K HA 0.539 4.859 4.320 0.000 0.000 0.252 28 K C -2.956 173.715 176.600 0.118 0.000 0.936 28 K CA -2.290 54.055 56.287 0.096 0.000 0.810 28 K CB 1.987 34.547 32.500 0.099 0.000 1.143 28 K HN 0.167 nan 8.250 nan 0.000 0.427 29 P HA 0.099 nan 4.420 nan 0.000 0.271 29 P C -0.453 176.949 177.300 0.170 0.000 1.216 29 P CA -0.618 62.557 63.100 0.126 0.000 0.776 29 P CB 0.473 32.227 31.700 0.090 0.000 0.881 30 L N 3.913 125.262 121.223 0.210 0.000 2.367 30 L HA 0.153 4.493 4.340 0.000 0.000 0.275 30 L C 1.558 178.673 176.870 0.409 0.000 1.129 30 L CA 0.759 55.779 54.840 0.301 0.000 0.839 30 L CB -0.116 42.123 42.059 0.300 0.000 1.133 30 L HN 0.366 nan 8.230 nan 0.000 0.453 31 K N 2.126 122.744 120.400 0.363 0.000 2.402 31 K HA 0.573 4.893 4.320 0.000 0.000 0.204 31 K C -0.473 176.190 176.600 0.106 0.000 1.056 31 K CA 0.124 56.577 56.287 0.276 0.000 1.069 31 K CB 0.986 33.570 32.500 0.141 0.000 0.888 31 K HN 0.667 nan 8.250 nan 0.000 0.546 32 A N 0.725 123.745 122.820 0.334 0.000 2.571 32 A HA 0.565 4.885 4.320 0.000 0.000 0.296 32 A C -1.626 176.269 177.584 0.518 0.000 1.005 32 A CA -0.944 51.217 52.037 0.207 0.000 0.682 32 A CB 0.479 19.483 19.000 0.007 0.000 1.292 32 A HN 0.132 nan 8.150 nan 0.000 0.420 33 F N -1.461 118.670 119.950 0.301 0.000 2.773 33 F HA 0.880 5.407 4.527 0.000 0.000 0.314 33 F C -0.822 175.058 175.800 0.132 0.000 1.160 33 F CA -0.461 57.678 58.000 0.232 0.000 0.920 33 F CB 1.336 40.497 39.000 0.269 0.000 1.323 33 F HN 0.669 nan 8.300 nan 0.000 0.457 34 T N 1.960 116.677 114.554 0.272 0.000 3.109 34 T HA 0.580 4.930 4.350 0.000 0.000 0.311 34 T C -1.810 173.051 174.700 0.268 0.000 1.011 34 T CA -0.704 61.417 62.100 0.036 0.000 1.026 34 T CB 1.386 70.066 68.868 -0.314 0.000 1.047 34 T HN 1.080 nan 8.240 nan 0.000 0.448 35 V N 2.626 122.618 119.914 0.129 0.000 2.588 35 V HA 0.805 4.925 4.120 0.000 0.000 0.304 35 V C -1.060 174.941 176.094 -0.156 0.000 1.042 35 V CA -0.343 61.967 62.300 0.018 0.000 0.877 35 V CB 0.958 32.654 31.823 -0.211 0.000 0.996 35 V HN 1.153 nan 8.190 nan 0.000 0.425 36 c N 6.598 125.125 118.600 -0.122 0.000 2.707 36 c HA 0.973 5.543 4.570 0.000 0.000 0.313 36 c C -0.514 173.389 174.090 -0.313 0.000 1.209 36 c CA -0.749 55.405 56.329 -0.293 0.000 1.635 36 c CB 0.885 43.283 42.510 -0.187 0.000 2.206 36 c HN 1.162 nan 8.230 nan 0.000 0.485 37 L N 0.048 120.982 121.223 -0.481 0.000 2.940 37 L HA 0.647 4.987 4.340 0.000 0.000 0.270 37 L C -1.235 175.377 176.870 -0.430 0.000 1.030 37 L CA -0.524 54.117 54.840 -0.332 0.000 0.928 37 L CB 1.194 43.154 42.059 -0.166 0.000 1.506 37 L HN 0.704 nan 8.230 nan 0.000 0.405 38 H N 0.366 119.232 119.070 -0.339 0.000 2.495 38 H HA 0.844 5.400 4.556 0.000 0.000 0.348 38 H C -1.545 173.480 175.328 -0.505 0.000 1.113 38 H CA -0.098 55.551 56.048 -0.664 0.000 1.195 38 H CB 1.861 30.871 29.762 -1.253 0.000 1.521 38 H HN 0.712 nan 8.280 nan 0.000 0.509 39 F N 2.462 122.171 119.950 -0.403 0.000 2.628 39 F HA 0.438 4.965 4.527 0.000 0.000 0.309 39 F C -2.516 173.312 175.800 0.046 0.000 1.108 39 F CA -1.118 56.821 58.000 -0.101 0.000 0.971 39 F CB 1.085 40.087 39.000 0.004 0.000 1.279 39 F HN 0.404 nan 8.300 nan 0.000 0.441 40 Y N 2.877 123.266 120.300 0.148 0.000 2.346 40 Y HA 0.710 5.260 4.550 0.000 0.000 0.332 40 Y C -1.073 174.925 175.900 0.164 0.000 0.985 40 Y CA -0.966 57.186 58.100 0.087 0.000 1.112 40 Y CB 1.622 40.233 38.460 0.251 0.000 1.170 40 Y HN 1.101 nan 8.280 nan 0.000 0.447 41 T N 3.263 117.834 114.554 0.029 0.000 2.792 41 T HA 0.336 4.686 4.350 0.000 0.000 0.303 41 T C -0.339 174.260 174.700 -0.168 0.000 1.310 41 T CA -0.415 61.579 62.100 -0.176 0.000 1.007 41 T CB 1.856 70.586 68.868 -0.229 0.000 1.335 41 T HN 0.754 nan 8.240 nan 0.000 0.504 42 E N 0.758 120.865 120.200 -0.156 0.000 2.498 42 E HA 0.203 4.553 4.350 0.000 0.000 0.203 42 E C 1.280 177.884 176.600 0.007 0.000 1.013 42 E CA -0.048 56.313 56.400 -0.065 0.000 0.927 42 E CB 0.214 29.873 29.700 -0.067 0.000 1.012 42 E HN 0.383 nan 8.360 nan 0.000 0.482 43 L N 0.507 121.732 121.223 0.003 0.000 2.017 43 L HA -0.158 4.182 4.340 0.000 0.000 0.208 43 L C 2.034 179.073 176.870 0.281 0.000 1.073 43 L CA 1.450 56.379 54.840 0.147 0.000 0.745 43 L CB -1.131 41.041 42.059 0.188 0.000 0.894 43 L HN 0.073 nan 8.230 nan 0.000 0.432 44 S N 0.061 115.945 115.700 0.307 0.000 2.615 44 S HA -0.372 4.098 4.470 0.000 0.000 0.330 44 S C 1.935 176.796 174.600 0.436 0.000 1.300 44 S CA 2.414 60.735 58.200 0.202 0.000 1.166 44 S CB -0.987 62.119 63.200 -0.157 0.000 1.246 44 S HN 0.693 nan 8.310 nan 0.000 0.442 45 S N 0.311 116.161 115.700 0.250 0.000 2.461 45 S HA -0.036 4.434 4.470 0.000 0.000 0.228 45 S C 1.901 176.607 174.600 0.177 0.000 1.005 45 S CA 1.323 59.650 58.200 0.210 0.000 0.942 45 S CB -0.526 62.756 63.200 0.137 0.000 0.776 45 S HN 0.859 nan 8.310 nan 0.000 0.514 46 T N 0.917 115.578 114.554 0.180 0.000 2.990 46 T HA 0.221 4.571 4.350 0.000 0.000 0.237 46 T C 0.825 175.611 174.700 0.144 0.000 1.009 46 T CA -0.117 62.066 62.100 0.138 0.000 1.195 46 T CB -0.127 68.808 68.868 0.113 0.000 0.885 46 T HN 0.624 nan 8.240 nan 0.000 0.424 47 R N 0.099 120.712 120.500 0.189 0.000 3.045 47 R HA 0.763 5.103 4.340 0.000 0.000 0.245 47 R C 0.082 176.502 176.300 0.200 0.000 1.333 47 R CA -0.903 55.296 56.100 0.165 0.000 1.036 47 R CB 0.705 31.091 30.300 0.143 0.000 1.340 47 R HN 0.286 nan 8.270 nan 0.000 0.488 48 G N -0.660 108.207 108.800 0.112 0.000 2.491 48 G HA2 0.627 4.587 3.960 0.000 0.000 0.327 48 G HA3 0.627 4.587 3.960 0.000 0.000 0.327 48 G C -1.494 173.324 174.900 -0.138 0.000 1.189 48 G CA -0.698 44.361 45.100 -0.070 0.000 0.956 48 G HN 0.643 nan 8.290 nan 0.000 0.491 49 Y N -2.195 117.807 120.300 -0.496 0.000 2.677 49 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 49 Y C -0.389 174.942 175.900 -0.948 0.000 1.196 49 Y CA -1.670 56.120 58.100 -0.517 0.000 1.059 49 Y CB 1.071 39.393 38.460 -0.230 0.000 1.315 49 Y HN 0.649 nan 8.280 nan 0.000 0.455 50 S N 0.971 116.563 115.700 -0.180 0.000 2.480 50 S HA 0.581 5.051 4.470 0.000 0.000 0.286 50 S C 0.047 174.669 174.600 0.037 0.000 1.180 50 S CA -0.561 57.622 58.200 -0.028 0.000 1.075 50 S CB 0.196 63.488 63.200 0.153 0.000 0.996 50 S HN 0.725 nan 8.310 nan 0.000 0.487 51 I N 2.937 123.557 120.570 0.083 0.000 2.681 51 I HA 0.321 4.491 4.170 0.000 0.000 0.247 51 I C -0.040 176.207 176.117 0.217 0.000 1.091 51 I CA 0.290 61.618 61.300 0.047 0.000 1.442 51 I CB 0.149 38.120 38.000 -0.048 0.000 1.219 51 I HN 0.586 nan 8.210 nan 0.000 0.451 52 F N 1.032 121.048 119.950 0.110 0.000 2.536 52 F HA 0.498 5.025 4.527 0.000 0.000 0.322 52 F C -0.298 175.599 175.800 0.162 0.000 1.144 52 F CA -0.777 57.310 58.000 0.144 0.000 0.924 52 F CB 1.663 40.766 39.000 0.172 0.000 1.181 52 F HN -0.294 nan 8.300 nan 0.000 0.438 53 S N 6.184 121.663 115.700 -0.369 0.000 2.552 53 S HA 0.494 4.964 4.470 0.000 0.000 0.314 53 S C -1.960 172.384 174.600 -0.428 0.000 1.099 53 S CA -0.317 57.724 58.200 -0.266 0.000 1.070 53 S CB 0.579 63.698 63.200 -0.135 0.000 0.998 53 S HN 0.611 nan 8.310 nan 0.000 0.474 54 Y N 4.251 124.315 120.300 -0.393 0.000 2.363 54 Y HA 0.666 5.216 4.550 0.000 0.000 0.325 54 Y C -0.506 175.289 175.900 -0.176 0.000 0.984 54 Y CA -0.525 57.392 58.100 -0.305 0.000 1.248 54 Y CB 0.978 39.302 38.460 -0.228 0.000 1.116 54 Y HN 0.868 nan 8.280 nan 0.000 0.470 55 A N 3.971 126.684 122.820 -0.178 0.000 2.374 55 A HA 0.866 5.186 4.320 0.000 0.000 0.317 55 A C -0.716 176.784 177.584 -0.139 0.000 1.094 55 A CA -0.611 51.370 52.037 -0.095 0.000 0.765 55 A CB 1.142 20.077 19.000 -0.107 0.000 1.268 55 A HN 0.619 nan 8.150 nan 0.000 0.438 56 T N 0.723 115.253 114.554 -0.039 0.000 2.932 56 T HA 0.359 4.709 4.350 0.000 0.000 0.289 56 T C 1.114 175.796 174.700 -0.031 0.000 1.039 56 T CA -0.684 61.396 62.100 -0.033 0.000 1.024 56 T CB 1.791 70.682 68.868 0.038 0.000 1.090 56 T HN 0.649 nan 8.240 nan 0.000 0.496 57 K N 0.600 120.981 120.400 -0.031 0.000 2.034 57 K HA -0.163 4.157 4.320 0.000 0.000 0.214 57 K C 2.405 178.995 176.600 -0.017 0.000 1.051 57 K CA 1.355 57.625 56.287 -0.028 0.000 0.931 57 K CB -0.010 32.476 32.500 -0.023 0.000 0.715 57 K HN 0.395 nan 8.250 nan 0.000 0.446 58 R N 0.453 120.951 120.500 -0.003 0.000 2.189 58 R HA -0.078 4.262 4.340 0.000 0.000 0.218 58 R C -0.086 176.221 176.300 0.011 0.000 1.074 58 R CA 0.927 57.029 56.100 0.004 0.000 0.991 58 R CB 0.274 30.580 30.300 0.011 0.000 0.883 58 R HN 0.102 nan 8.270 nan 0.000 0.457 59 Q N 1.019 120.830 119.800 0.017 0.000 2.275 59 Q HA 0.093 4.433 4.340 0.000 0.000 0.266 59 Q C -0.538 175.459 176.000 -0.006 0.000 1.002 59 Q CA -0.481 55.331 55.803 0.016 0.000 0.761 59 Q CB 1.879 30.654 28.738 0.062 0.000 1.255 59 Q HN 0.228 nan 8.270 nan 0.000 0.446 60 D N 2.213 122.594 120.400 -0.033 0.000 2.317 60 D HA -0.067 4.573 4.640 0.000 0.000 0.211 60 D C -0.409 175.860 176.300 -0.053 0.000 0.966 60 D CA 0.349 54.318 54.000 -0.051 0.000 0.876 60 D CB 0.256 41.018 40.800 -0.062 0.000 0.927 60 D HN 0.607 nan 8.370 nan 0.000 0.519 61 N N 0.442 119.107 118.700 -0.058 0.000 2.699 61 N HA 0.047 4.787 4.740 0.000 0.000 0.317 61 N C 0.495 175.950 175.510 -0.091 0.000 1.661 61 N CA -0.191 52.812 53.050 -0.078 0.000 0.979 61 N CB 0.969 39.386 38.487 -0.117 0.000 1.329 61 N HN -0.055 nan 8.380 nan 0.000 0.497 62 E N 1.132 121.321 120.200 -0.018 0.000 2.058 62 E HA -0.086 4.264 4.350 0.000 0.000 0.194 62 E C 0.174 176.671 176.600 -0.173 0.000 0.997 62 E CA 1.166 57.553 56.400 -0.021 0.000 0.801 62 E CB 0.228 30.036 29.700 0.180 0.000 0.746 62 E HN 0.519 nan 8.360 nan 0.000 0.450 63 I N -0.743 119.760 120.570 -0.111 0.000 2.611 63 I HA 0.400 4.570 4.170 0.000 0.000 0.287 63 I C -2.137 174.010 176.117 0.049 0.000 1.184 63 I CA -0.884 60.321 61.300 -0.159 0.000 1.054 63 I CB 1.737 39.514 38.000 -0.373 0.000 1.257 63 I HN 0.003 nan 8.210 nan 0.000 0.435 64 L N 7.800 129.051 121.223 0.046 0.000 2.476 64 L HA 0.685 5.025 4.340 0.000 0.000 0.269 64 L C -1.765 175.307 176.870 0.337 0.000 0.965 64 L CA -0.402 54.553 54.840 0.192 0.000 0.845 64 L CB 1.673 43.782 42.059 0.083 0.000 1.259 64 L HN 0.655 nan 8.230 nan 0.000 0.403 65 I N 5.406 126.278 120.570 0.504 0.000 2.297 65 I HA 0.353 4.523 4.170 0.000 0.000 0.291 65 I C -0.807 175.595 176.117 0.474 0.000 1.033 65 I CA -0.046 61.589 61.300 0.559 0.000 1.253 65 I CB 0.921 39.231 38.000 0.516 0.000 1.396 65 I HN 0.503 nan 8.210 nan 0.000 0.476 66 F N 6.719 126.840 119.950 0.285 0.000 2.611 66 F HA 0.532 5.059 4.527 0.000 0.000 0.324 66 F C -1.377 174.562 175.800 0.232 0.000 1.061 66 F CA -0.728 57.385 58.000 0.188 0.000 0.954 66 F CB 2.424 41.468 39.000 0.074 0.000 1.301 66 F HN 0.401 nan 8.300 nan 0.000 0.482 67 W N 5.168 126.154 121.300 -0.523 0.000 2.391 67 W HA 0.438 5.098 4.660 0.000 0.000 0.312 67 W C -1.363 174.903 176.519 -0.422 0.000 1.003 67 W CA -0.925 56.138 57.345 -0.472 0.000 1.375 67 W CB 1.526 30.432 29.460 -0.922 0.000 1.253 67 W HN 0.615 nan 8.180 nan 0.000 0.416 68 S N 5.293 120.691 115.700 -0.503 0.000 2.430 68 S HA 0.186 4.656 4.470 0.000 0.000 0.289 68 S C 0.198 174.307 174.600 -0.818 0.000 1.143 68 S CA -0.521 57.458 58.200 -0.368 0.000 1.067 68 S CB 1.595 64.696 63.200 -0.165 0.000 0.964 68 S HN 0.493 nan 8.310 nan 0.000 0.485 69 K N 1.885 121.974 120.400 -0.518 0.000 2.580 69 K HA -0.119 4.201 4.320 0.000 0.000 0.278 69 K C -0.009 176.410 176.600 -0.303 0.000 0.960 69 K CA 1.023 57.120 56.287 -0.317 0.000 0.988 69 K CB -0.139 32.337 32.500 -0.039 0.000 0.887 69 K HN 0.862 nan 8.250 nan 0.000 0.509 70 D N 1.025 121.317 120.400 -0.181 0.000 3.059 70 D HA -0.246 4.394 4.640 0.000 0.000 0.222 70 D C 0.674 176.849 176.300 -0.208 0.000 1.185 70 D CA 1.607 55.529 54.000 -0.130 0.000 0.904 70 D CB -0.666 40.089 40.800 -0.075 0.000 1.122 70 D HN 0.579 nan 8.370 nan 0.000 0.410 71 I N -2.614 117.723 120.570 -0.388 0.000 3.746 71 I HA 0.425 4.595 4.170 0.000 0.000 0.262 71 I C 1.523 177.385 176.117 -0.424 0.000 1.153 71 I CA 0.540 61.634 61.300 -0.344 0.000 1.395 71 I CB 0.669 38.483 38.000 -0.309 0.000 1.589 71 I HN 0.195 nan 8.210 nan 0.000 0.441 72 G N -0.211 108.107 108.800 -0.805 0.000 2.347 72 G HA2 0.046 4.006 3.960 0.000 0.000 0.224 72 G HA3 0.046 4.006 3.960 0.000 0.000 0.224 72 G C -1.829 172.660 174.900 -0.684 0.000 1.318 72 G CA -0.795 43.861 45.100 -0.740 0.000 1.016 72 G HN -0.104 nan 8.290 nan 0.000 0.469 73 Y N 0.764 121.082 120.300 0.029 0.000 2.299 73 Y HA 0.642 5.192 4.550 0.000 0.000 0.326 73 Y C 0.918 176.831 175.900 0.021 0.000 1.164 73 Y CA 0.074 58.265 58.100 0.152 0.000 1.234 73 Y CB 1.994 40.557 38.460 0.172 0.000 1.219 73 Y HN 0.552 nan 8.280 nan 0.000 0.497 74 S N 5.111 120.988 115.700 0.294 0.000 2.667 74 S HA 0.395 4.865 4.470 0.000 0.000 0.304 74 S C -1.364 173.417 174.600 0.302 0.000 1.135 74 S CA -0.568 57.738 58.200 0.176 0.000 1.125 74 S CB -0.355 62.907 63.200 0.104 0.000 0.996 74 S HN 0.434 nan 8.310 nan 0.000 0.474 75 F N 5.122 125.130 119.950 0.096 0.000 2.410 75 F HA 0.644 5.171 4.527 0.000 0.000 0.349 75 F C 0.135 175.978 175.800 0.071 0.000 1.117 75 F CA -0.263 57.849 58.000 0.186 0.000 1.104 75 F CB 1.569 40.753 39.000 0.307 0.000 1.122 75 F HN 0.523 nan 8.300 nan 0.000 0.483 76 T N 6.540 120.803 114.554 -0.486 0.000 2.937 76 T HA 0.541 4.891 4.350 0.000 0.000 0.297 76 T C -1.971 172.359 174.700 -0.616 0.000 0.991 76 T CA -0.659 61.142 62.100 -0.498 0.000 0.990 76 T CB 0.879 69.585 68.868 -0.270 0.000 0.991 76 T HN 0.729 nan 8.240 nan 0.000 0.440 77 V N 4.824 124.340 119.914 -0.664 0.000 2.407 77 V HA 0.759 4.879 4.120 0.000 0.000 0.291 77 V C 0.817 176.523 176.094 -0.647 0.000 1.018 77 V CA 0.833 62.752 62.300 -0.635 0.000 0.842 77 V CB 0.479 31.843 31.823 -0.765 0.000 0.996 77 V HN 1.774 nan 8.190 nan 0.000 0.426 78 G N 4.476 112.940 108.800 -0.560 0.000 2.256 78 G HA2 0.096 4.056 3.960 0.000 0.000 0.272 78 G HA3 0.096 4.056 3.960 0.000 0.000 0.272 78 G C 1.400 176.035 174.900 -0.441 0.000 1.076 78 G CA 0.839 45.535 45.100 -0.673 0.000 0.882 78 G HN 2.562 nan 8.290 nan 0.000 0.497 79 G N -1.613 107.011 108.800 -0.293 0.000 2.347 79 G HA2 -0.164 3.796 3.960 0.000 0.000 0.247 79 G HA3 -0.164 3.796 3.960 0.000 0.000 0.247 79 G C 0.772 175.540 174.900 -0.220 0.000 1.037 79 G CA 0.824 45.795 45.100 -0.214 0.000 0.622 79 G HN 1.838 nan 8.290 nan 0.000 0.521 80 S N 1.236 116.776 115.700 -0.266 0.000 2.499 80 S HA 0.497 4.967 4.470 0.000 0.000 0.275 80 S C 0.028 174.488 174.600 -0.234 0.000 1.257 80 S CA -0.142 57.926 58.200 -0.220 0.000 1.050 80 S CB 1.473 64.550 63.200 -0.205 0.000 0.937 80 S HN 0.535 nan 8.310 nan 0.000 0.490 81 E N 3.611 123.694 120.200 -0.194 0.000 2.191 81 E HA 0.567 4.917 4.350 0.000 0.000 0.274 81 E C -1.130 175.368 176.600 -0.171 0.000 0.948 81 E CA -0.545 55.740 56.400 -0.191 0.000 0.802 81 E CB 1.059 30.651 29.700 -0.181 0.000 1.137 81 E HN 0.581 nan 8.360 nan 0.000 0.397 82 I N 3.870 124.337 120.570 -0.173 0.000 2.740 82 I HA 0.337 4.507 4.170 0.000 0.000 0.303 82 I C -1.686 174.256 176.117 -0.291 0.000 1.044 82 I CA -1.123 60.043 61.300 -0.224 0.000 1.064 82 I CB 1.525 39.395 38.000 -0.218 0.000 1.249 82 I HN 0.492 nan 8.210 nan 0.000 0.433 83 L N 6.417 127.410 121.223 -0.383 0.000 2.362 83 L HA 0.460 4.800 4.340 0.000 0.000 0.275 83 L C -1.248 175.334 176.870 -0.480 0.000 0.998 83 L CA -0.054 54.577 54.840 -0.348 0.000 0.820 83 L CB 1.456 43.387 42.059 -0.214 0.000 1.270 83 L HN 0.321 nan 8.230 nan 0.000 0.415 84 F N 2.743 122.604 119.950 -0.147 0.000 2.307 84 F HA 0.358 4.885 4.527 0.000 0.000 0.369 84 F C 0.722 176.482 175.800 -0.067 0.000 1.076 84 F CA -0.905 57.002 58.000 -0.154 0.000 1.149 84 F CB 0.396 39.163 39.000 -0.388 0.000 1.410 84 F HN 0.430 nan 8.300 nan 0.000 0.481 85 E N 1.586 121.828 120.200 0.069 0.000 2.437 85 E HA 0.266 4.616 4.350 0.000 0.000 0.263 85 E C -0.674 175.975 176.600 0.082 0.000 1.030 85 E CA 0.000 56.412 56.400 0.019 0.000 0.934 85 E CB 1.434 31.127 29.700 -0.013 0.000 0.943 85 E HN 0.196 nan 8.360 nan 0.000 0.444 86 V N 4.157 124.097 119.914 0.045 0.000 2.559 86 V HA 0.083 4.203 4.120 0.000 0.000 0.289 86 V C -1.426 174.716 176.094 0.080 0.000 1.036 86 V CA -1.007 61.359 62.300 0.111 0.000 0.887 86 V CB 1.554 33.502 31.823 0.208 0.000 1.022 86 V HN 0.692 nan 8.190 nan 0.000 0.442 87 P HA -0.053 nan 4.420 nan 0.000 0.210 87 P C 0.412 177.759 177.300 0.078 0.000 1.192 87 P CA 0.727 63.858 63.100 0.052 0.000 0.913 87 P CB 0.668 32.392 31.700 0.039 0.000 0.774 88 E N 0.744 120.993 120.200 0.082 0.000 2.044 88 E HA 0.292 4.642 4.350 0.000 0.000 0.282 88 E C -0.806 175.860 176.600 0.108 0.000 1.031 88 E CA -0.585 55.866 56.400 0.084 0.000 0.824 88 E CB 0.879 30.617 29.700 0.063 0.000 1.076 88 E HN -0.156 nan 8.360 nan 0.000 0.395 89 V N 4.448 124.440 119.914 0.130 0.000 2.583 89 V HA 0.272 4.392 4.120 0.000 0.000 0.287 89 V C -0.281 175.859 176.094 0.078 0.000 1.051 89 V CA 0.214 62.590 62.300 0.127 0.000 1.010 89 V CB 1.643 33.572 31.823 0.176 0.000 0.988 89 V HN 0.736 nan 8.190 nan 0.000 0.478 90 T N 5.218 119.804 114.554 0.052 0.000 2.812 90 T HA 0.355 4.705 4.350 0.000 0.000 0.282 90 T C -0.797 173.928 174.700 0.042 0.000 0.990 90 T CA -0.313 61.815 62.100 0.046 0.000 0.960 90 T CB 1.344 70.236 68.868 0.039 0.000 0.948 90 T HN 0.955 nan 8.240 nan 0.000 0.438 91 V N 5.363 125.317 119.914 0.067 0.000 2.397 91 V HA 0.731 4.851 4.120 0.000 0.000 0.262 91 V C -0.076 176.102 176.094 0.139 0.000 1.047 91 V CA 0.775 63.148 62.300 0.121 0.000 1.003 91 V CB -0.843 31.058 31.823 0.130 0.000 1.037 91 V HN 1.216 nan 8.190 nan 0.000 0.480 92 A N 6.534 129.432 122.820 0.131 0.000 2.571 92 A HA 0.688 5.008 4.320 0.000 0.000 0.296 92 A C -3.261 174.156 177.584 -0.278 0.000 1.005 92 A CA -1.080 50.885 52.037 -0.120 0.000 0.682 92 A CB 0.955 19.896 19.000 -0.098 0.000 1.292 92 A HN 0.613 nan 8.150 nan 0.000 0.420 93 P HA 0.322 nan 4.420 nan 0.000 0.265 93 P C -0.404 176.711 177.300 -0.309 0.000 1.193 93 P CA 0.181 63.024 63.100 -0.428 0.000 0.765 93 P CB 0.848 32.377 31.700 -0.284 0.000 0.823 94 V N 3.444 123.066 119.914 -0.487 0.000 2.823 94 V HA 0.572 4.692 4.120 0.000 0.000 0.312 94 V C -1.366 174.399 176.094 -0.548 0.000 1.072 94 V CA -0.804 61.223 62.300 -0.456 0.000 0.937 94 V CB 1.976 33.512 31.823 -0.478 0.000 1.013 94 V HN 0.625 nan 8.190 nan 0.000 0.430 95 H N 5.903 124.643 119.070 -0.550 0.000 2.489 95 H HA 0.767 5.323 4.556 0.000 0.000 0.343 95 H C -0.522 174.484 175.328 -0.538 0.000 1.086 95 H CA -0.242 55.355 56.048 -0.751 0.000 1.198 95 H CB 1.604 30.823 29.762 -0.904 0.000 1.490 95 H HN 0.931 nan 8.280 nan 0.000 0.504 96 I N 1.677 121.636 120.570 -1.019 0.000 2.785 96 I HA 0.652 4.822 4.170 0.000 0.000 0.302 96 I C -1.316 174.262 176.117 -0.899 0.000 1.069 96 I CA -0.939 59.855 61.300 -0.843 0.000 1.045 96 I CB 2.131 39.700 38.000 -0.719 0.000 1.236 96 I HN 0.557 nan 8.210 nan 0.000 0.429 97 c N 2.690 120.844 118.600 -0.743 0.000 2.551 97 c HA 0.758 5.328 4.570 0.000 0.000 0.332 97 c C 0.033 173.781 174.090 -0.571 0.000 1.139 97 c CA -0.201 55.778 56.329 -0.583 0.000 1.328 97 c CB 1.522 43.718 42.510 -0.523 0.000 1.903 97 c HN 0.904 nan 8.230 nan 0.000 0.459 98 T N 1.976 116.224 114.554 -0.509 0.000 2.900 98 T HA 0.878 5.228 4.350 0.000 0.000 0.295 98 T C -0.710 173.760 174.700 -0.384 0.000 1.044 98 T CA -0.153 61.647 62.100 -0.500 0.000 0.995 98 T CB 1.342 69.817 68.868 -0.656 0.000 1.072 98 T HN 1.027 nan 8.240 nan 0.000 0.473 99 S N 2.854 118.339 115.700 -0.359 0.000 2.541 99 S HA 0.739 5.209 4.470 0.000 0.000 0.271 99 S C -1.737 172.717 174.600 -0.244 0.000 1.133 99 S CA -1.018 56.950 58.200 -0.387 0.000 0.876 99 S CB 1.407 64.435 63.200 -0.286 0.000 1.105 99 S HN 0.952 nan 8.310 nan 0.000 0.470 100 W N 1.994 122.915 121.300 -0.633 0.000 2.915 100 W HA 0.701 5.361 4.660 0.000 0.000 0.337 100 W C -1.427 175.000 176.519 -0.154 0.000 1.102 100 W CA -0.479 56.705 57.345 -0.270 0.000 1.224 100 W CB 1.475 30.862 29.460 -0.122 0.000 1.416 100 W HN 0.937 nan 8.180 nan 0.000 0.503 101 E N 4.352 123.991 120.200 -0.934 0.000 2.255 101 E HA 0.201 4.551 4.350 0.000 0.000 0.256 101 E C 0.178 176.058 176.600 -1.200 0.000 0.887 101 E CA -0.149 55.703 56.400 -0.913 0.000 0.782 101 E CB 2.213 31.678 29.700 -0.392 0.000 1.214 101 E HN 0.517 nan 8.360 nan 0.000 0.417 102 S N 3.499 118.327 115.700 -1.453 0.000 2.359 102 S HA -0.260 4.210 4.470 0.000 0.000 0.223 102 S C 1.906 176.355 174.600 -0.253 0.000 1.039 102 S CA 2.032 59.821 58.200 -0.686 0.000 1.042 102 S CB -0.250 62.808 63.200 -0.237 0.000 0.915 102 S HN 0.687 nan 8.310 nan 0.000 0.439 103 A N 0.156 122.851 122.820 -0.208 0.000 2.159 103 A HA -0.126 4.194 4.320 0.000 0.000 0.222 103 A C 2.158 179.696 177.584 -0.077 0.000 1.163 103 A CA 2.521 54.499 52.037 -0.098 0.000 0.664 103 A CB -0.579 18.371 19.000 -0.083 0.000 0.803 103 A HN 0.923 nan 8.150 nan 0.000 0.470 104 S N -4.983 110.646 115.700 -0.118 0.000 2.648 104 S HA 0.421 4.891 4.470 0.000 0.000 0.270 104 S C 1.323 175.901 174.600 -0.038 0.000 1.080 104 S CA 1.086 59.248 58.200 -0.063 0.000 1.159 104 S CB -0.167 62.995 63.200 -0.064 0.000 1.091 104 S HN 2.032 nan 8.310 nan 0.000 0.605 105 G N 1.815 110.559 108.800 -0.092 0.000 2.153 105 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 105 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 105 G C -0.063 174.882 174.900 0.075 0.000 0.994 105 G CA 0.330 45.458 45.100 0.046 0.000 0.698 105 G HN 0.633 nan 8.290 nan 0.000 0.521 106 I N 0.785 121.344 120.570 -0.018 0.000 2.337 106 I HA 0.391 4.561 4.170 0.000 0.000 0.291 106 I C 0.529 176.695 176.117 0.081 0.000 1.046 106 I CA -0.459 60.863 61.300 0.036 0.000 1.324 106 I CB 1.467 39.465 38.000 -0.004 0.000 1.409 106 I HN 0.011 nan 8.210 nan 0.000 0.494 107 V N 7.563 127.593 119.914 0.193 0.000 2.417 107 V HA 0.416 4.536 4.120 0.000 0.000 0.291 107 V C -0.211 175.994 176.094 0.185 0.000 1.024 107 V CA -0.235 62.217 62.300 0.252 0.000 0.861 107 V CB 1.733 33.846 31.823 0.484 0.000 0.985 107 V HN 0.740 nan 8.190 nan 0.000 0.436 108 E N 4.863 125.101 120.200 0.062 0.000 2.222 108 E HA 0.507 4.857 4.350 0.000 0.000 0.272 108 E C -1.709 174.828 176.600 -0.105 0.000 0.982 108 E CA -0.544 55.851 56.400 -0.009 0.000 0.842 108 E CB 2.431 32.215 29.700 0.141 0.000 1.144 108 E HN 0.668 nan 8.360 nan 0.000 0.397 109 F N 2.482 122.090 119.950 -0.571 0.000 2.745 109 F HA 0.317 4.844 4.527 0.000 0.000 0.343 109 F C -1.845 173.577 175.800 -0.630 0.000 1.196 109 F CA -0.622 56.946 58.000 -0.721 0.000 1.021 109 F CB 0.713 38.785 39.000 -1.547 0.000 1.297 109 F HN 0.404 nan 8.300 nan 0.000 0.486 110 W N 6.006 126.889 121.300 -0.696 0.000 2.433 110 W HA 0.707 5.367 4.660 0.000 0.000 0.315 110 W C -1.179 174.978 176.519 -0.604 0.000 1.087 110 W CA -1.089 55.944 57.345 -0.519 0.000 1.205 110 W CB 1.516 30.714 29.460 -0.437 0.000 1.288 110 W HN 0.172 nan 8.180 nan 0.000 0.504 111 V N 3.706 123.489 119.914 -0.218 0.000 2.487 111 V HA 0.195 4.315 4.120 0.000 0.000 0.298 111 V C -0.273 175.681 176.094 -0.233 0.000 1.028 111 V CA -1.117 61.043 62.300 -0.232 0.000 0.860 111 V CB 1.545 33.326 31.823 -0.071 0.000 0.991 111 V HN 0.637 nan 8.190 nan 0.000 0.427 112 D N 4.187 124.394 120.400 -0.321 0.000 2.701 112 D HA -0.206 4.434 4.640 0.000 0.000 0.235 112 D C 1.391 177.176 176.300 -0.858 0.000 1.155 112 D CA 1.880 55.580 54.000 -0.501 0.000 0.649 112 D CB -0.989 39.676 40.800 -0.225 0.000 1.050 112 D HN 1.443 nan 8.370 nan 0.000 0.425 113 G N -0.998 107.296 108.800 -0.843 0.000 2.234 113 G HA2 -0.385 3.575 3.960 0.000 0.000 0.260 113 G HA3 -0.385 3.575 3.960 0.000 0.000 0.260 113 G C 0.410 175.287 174.900 -0.039 0.000 0.987 113 G CA 0.816 45.567 45.100 -0.581 0.000 0.625 113 G HN 0.495 nan 8.290 nan 0.000 0.532 114 K N 1.687 122.044 120.400 -0.071 0.000 2.182 114 K HA 0.580 4.900 4.320 0.000 0.000 0.262 114 K C -2.458 174.019 176.600 -0.204 0.000 0.957 114 K CA -1.990 54.264 56.287 -0.054 0.000 0.842 114 K CB 2.561 35.011 32.500 -0.083 0.000 1.099 114 K HN 0.088 nan 8.250 nan 0.000 0.438 115 P HA 0.280 nan 4.420 nan 0.000 0.286 115 P C -1.070 175.876 177.300 -0.590 0.000 1.261 115 P CA -0.698 61.772 63.100 -1.051 0.000 0.821 115 P CB 1.119 31.671 31.700 -1.913 0.000 1.013 116 R N 1.175 121.349 120.500 -0.542 0.000 2.536 116 R HA 0.406 4.746 4.340 0.000 0.000 0.279 116 R C -0.066 176.090 176.300 -0.240 0.000 1.001 116 R CA -1.147 54.777 56.100 -0.293 0.000 1.027 116 R CB 0.394 30.537 30.300 -0.262 0.000 1.096 116 R HN 0.277 nan 8.270 nan 0.000 0.502 117 V N 2.703 122.567 119.914 -0.084 0.000 2.975 117 V HA -0.154 3.966 4.120 0.000 0.000 0.300 117 V C 1.390 177.502 176.094 0.030 0.000 1.186 117 V CA 0.721 63.003 62.300 -0.030 0.000 1.311 117 V CB -0.280 31.559 31.823 0.027 0.000 0.917 117 V HN 0.526 nan 8.190 nan 0.000 0.512 118 R N 3.213 123.716 120.500 0.006 0.000 2.615 118 R HA 0.529 4.869 4.340 0.000 0.000 0.270 118 R C -0.263 176.102 176.300 0.108 0.000 1.081 118 R CA -0.429 55.702 56.100 0.052 0.000 1.154 118 R CB 0.662 30.971 30.300 0.014 0.000 1.063 118 R HN 0.698 nan 8.270 nan 0.000 0.519 119 K N -0.100 120.388 120.400 0.146 0.000 2.495 119 K HA 0.298 4.618 4.320 0.000 0.000 0.268 119 K C -1.116 175.548 176.600 0.107 0.000 1.008 119 K CA -0.749 55.602 56.287 0.106 0.000 0.882 119 K CB 2.255 34.801 32.500 0.077 0.000 1.443 119 K HN 0.325 nan 8.250 nan 0.000 0.447 120 S N 1.022 116.766 115.700 0.073 0.000 2.454 120 S HA 0.674 5.144 4.470 0.000 0.000 0.306 120 S C -1.654 173.009 174.600 0.104 0.000 1.100 120 S CA -0.670 57.584 58.200 0.089 0.000 1.087 120 S CB 0.415 63.648 63.200 0.055 0.000 1.019 120 S HN 0.411 nan 8.310 nan 0.000 0.480 121 L N 4.817 126.148 121.223 0.181 0.000 2.614 121 L HA 0.523 4.863 4.340 0.000 0.000 0.264 121 L C -0.729 176.306 176.870 0.276 0.000 0.940 121 L CA -0.168 54.775 54.840 0.172 0.000 0.903 121 L CB 1.322 43.480 42.059 0.166 0.000 1.306 121 L HN 0.647 nan 8.230 nan 0.000 0.410 122 K N 2.973 123.465 120.400 0.154 0.000 3.490 122 K HA -0.218 4.102 4.320 0.000 0.000 0.273 122 K C -0.091 176.760 176.600 0.419 0.000 0.916 122 K CA 0.927 57.330 56.287 0.192 0.000 0.718 122 K CB -0.751 31.730 32.500 -0.032 0.000 1.477 122 K HN 0.810 nan 8.250 nan 0.000 0.452 123 K N 0.151 120.722 120.400 0.286 0.000 2.412 123 K HA 0.190 4.510 4.320 0.000 0.000 0.281 123 K C 1.183 177.928 176.600 0.240 0.000 1.027 123 K CA 1.137 57.563 56.287 0.232 0.000 0.989 123 K CB 0.423 32.994 32.500 0.119 0.000 0.935 123 K HN 0.459 nan 8.250 nan 0.000 0.475 124 G N 3.167 112.117 108.800 0.249 0.000 2.345 124 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 124 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 124 G C -0.024 175.063 174.900 0.313 0.000 1.058 124 G CA 0.116 45.349 45.100 0.221 0.000 0.632 124 G HN 0.731 nan 8.290 nan 0.000 0.508 125 Y N 2.538 123.010 120.300 0.287 0.000 2.641 125 Y HA 0.401 4.951 4.550 0.000 0.000 0.351 125 Y C 0.513 176.635 175.900 0.370 0.000 1.269 125 Y CA 1.759 60.017 58.100 0.263 0.000 1.485 125 Y CB 0.700 39.278 38.460 0.196 0.000 1.364 125 Y HN 0.185 nan 8.280 nan 0.000 0.651 126 T N 4.161 118.608 114.554 -0.178 0.000 2.937 126 T HA 0.344 4.694 4.350 0.000 0.000 0.297 126 T C -1.141 173.488 174.700 -0.118 0.000 0.991 126 T CA -0.713 61.409 62.100 0.037 0.000 0.990 126 T CB 0.889 69.739 68.868 -0.031 0.000 0.991 126 T HN 0.454 nan 8.240 nan 0.000 0.440 127 V N 3.121 123.134 119.914 0.164 0.000 2.614 127 V HA 0.453 4.573 4.120 0.000 0.000 0.291 127 V C 1.389 177.545 176.094 0.103 0.000 1.049 127 V CA -0.271 62.097 62.300 0.113 0.000 1.038 127 V CB 1.003 32.831 31.823 0.009 0.000 0.980 127 V HN 1.041 nan 8.190 nan 0.000 0.481 128 G N 3.000 111.873 108.800 0.120 0.000 2.554 128 G HA2 0.366 4.326 3.960 0.000 0.000 0.238 128 G HA3 0.366 4.326 3.960 0.000 0.000 0.238 128 G C 0.843 175.856 174.900 0.189 0.000 1.259 128 G CA 0.258 45.431 45.100 0.122 0.000 0.843 128 G HN 1.032 nan 8.290 nan 0.000 0.582 129 A N 0.818 123.718 122.820 0.133 0.000 1.881 129 A HA 0.206 4.526 4.320 0.000 0.000 0.210 129 A C 1.385 179.029 177.584 0.100 0.000 1.239 129 A CA 0.937 53.061 52.037 0.145 0.000 0.629 129 A CB -0.429 18.634 19.000 0.105 0.000 0.906 129 A HN 0.783 nan 8.150 nan 0.000 0.460 130 E N 0.530 120.756 120.200 0.044 0.000 2.159 130 E HA 0.515 4.865 4.350 0.000 0.000 0.272 130 E C -0.286 176.271 176.600 -0.071 0.000 1.138 130 E CA 0.060 56.456 56.400 -0.007 0.000 0.915 130 E CB 0.282 29.979 29.700 -0.006 0.000 1.028 130 E HN 0.428 nan 8.360 nan 0.000 0.423 131 A N 3.139 125.857 122.820 -0.170 0.000 2.564 131 A HA 0.596 4.916 4.320 0.000 0.000 0.288 131 A C -0.876 176.502 177.584 -0.344 0.000 1.164 131 A CA -0.709 51.118 52.037 -0.351 0.000 0.712 131 A CB 2.137 20.645 19.000 -0.820 0.000 1.303 131 A HN 0.557 nan 8.150 nan 0.000 0.418 132 S N 0.537 116.016 115.700 -0.369 0.000 2.520 132 S HA 0.611 5.081 4.470 0.000 0.000 0.324 132 S C -0.795 173.609 174.600 -0.327 0.000 1.069 132 S CA -0.404 57.636 58.200 -0.265 0.000 1.121 132 S CB -0.561 62.526 63.200 -0.189 0.000 0.971 132 S HN 0.482 nan 8.310 nan 0.000 0.463 133 I N 5.499 125.909 120.570 -0.267 0.000 2.342 133 I HA 0.477 4.647 4.170 0.000 0.000 0.291 133 I C -0.095 175.935 176.117 -0.146 0.000 1.010 133 I CA -0.352 60.794 61.300 -0.257 0.000 1.308 133 I CB 1.100 39.040 38.000 -0.101 0.000 1.400 133 I HN 0.561 nan 8.210 nan 0.000 0.488 134 I N 6.545 126.994 120.570 -0.202 0.000 2.647 134 I HA 0.368 4.538 4.170 0.000 0.000 0.295 134 I C -1.167 174.929 176.117 -0.034 0.000 1.078 134 I CA -0.901 60.354 61.300 -0.074 0.000 1.048 134 I CB 2.395 40.313 38.000 -0.138 0.000 1.239 134 I HN 0.244 nan 8.210 nan 0.000 0.421 135 L N 3.900 125.179 121.223 0.093 0.000 2.329 135 L HA 0.649 4.989 4.340 0.000 0.000 0.279 135 L C 0.815 177.690 176.870 0.009 0.000 1.014 135 L CA 0.254 55.176 54.840 0.138 0.000 0.814 135 L CB 1.207 43.440 42.059 0.289 0.000 1.257 135 L HN 0.883 nan 8.230 nan 0.000 0.424 136 G N 1.394 110.093 108.800 -0.167 0.000 2.253 136 G HA2 -0.179 3.781 3.960 0.000 0.000 0.251 136 G HA3 -0.179 3.781 3.960 0.000 0.000 0.251 136 G C 0.358 175.080 174.900 -0.298 0.000 0.998 136 G CA -0.185 44.582 45.100 -0.555 0.000 0.621 136 G HN 0.465 nan 8.290 nan 0.000 0.524 137 Q N -0.212 119.513 119.800 -0.124 0.000 2.484 137 Q HA 0.525 4.865 4.340 0.000 0.000 0.285 137 Q C -1.013 174.963 176.000 -0.039 0.000 1.097 137 Q CA -0.709 55.051 55.803 -0.071 0.000 0.802 137 Q CB 1.720 30.416 28.738 -0.070 0.000 1.444 137 Q HN 0.388 nan 8.270 nan 0.000 0.429 138 E N 1.731 121.929 120.200 -0.004 0.000 2.055 138 E HA 0.141 4.491 4.350 0.000 0.000 0.274 138 E C -0.950 175.625 176.600 -0.042 0.000 0.949 138 E CA -0.263 56.154 56.400 0.029 0.000 0.775 138 E CB 0.818 30.590 29.700 0.119 0.000 1.097 138 E HN 0.408 nan 8.360 nan 0.000 0.404 139 Q N 3.094 122.847 119.800 -0.079 0.000 2.262 139 Q HA -0.019 4.321 4.340 0.000 0.000 0.272 139 Q C -0.154 175.797 176.000 -0.081 0.000 1.076 139 Q CA 0.296 56.032 55.803 -0.111 0.000 0.905 139 Q CB 0.831 29.489 28.738 -0.134 0.000 1.182 139 Q HN 0.495 nan 8.270 nan 0.000 0.390 140 D N -0.020 120.334 120.400 -0.076 0.000 2.856 140 D HA 0.087 4.727 4.640 0.000 0.000 0.283 140 D C 0.168 176.429 176.300 -0.065 0.000 1.051 140 D CA 0.618 54.579 54.000 -0.066 0.000 0.965 140 D CB 0.722 41.490 40.800 -0.053 0.000 1.201 140 D HN 0.460 nan 8.370 nan 0.000 0.474 150 Q N 0.469 120.343 119.800 0.124 0.000 1.778 150 Q HA 0.270 4.610 4.340 0.000 0.000 0.170 150 Q C -0.258 175.805 176.000 0.105 0.000 0.765 150 Q CA 0.066 55.969 55.803 0.167 0.000 0.842 150 Q CB 1.203 30.091 28.738 0.250 0.000 1.226 150 Q HN 0.235 nan 8.270 nan 0.000 0.387 151 S N 0.387 116.125 115.700 0.063 0.000 2.584 151 S HA 0.475 4.945 4.470 0.000 0.000 0.273 151 S C -0.455 174.113 174.600 -0.053 0.000 1.311 151 S CA -0.552 57.642 58.200 -0.009 0.000 1.034 151 S CB 0.474 63.669 63.200 -0.009 0.000 0.939 151 S HN 0.317 nan 8.310 nan 0.000 0.513 152 L N 5.720 126.824 121.223 -0.199 0.000 2.290 152 L HA 0.590 4.930 4.340 0.000 0.000 0.284 152 L C -1.083 175.663 176.870 -0.208 0.000 1.078 152 L CA 0.068 54.735 54.840 -0.289 0.000 0.815 152 L CB 1.045 42.870 42.059 -0.391 0.000 1.162 152 L HN 0.425 nan 8.230 nan 0.000 0.435 153 V N 6.731 126.569 119.914 -0.128 0.000 2.326 153 V HA 0.928 5.048 4.120 0.000 0.000 0.281 153 V C 0.506 176.621 176.094 0.034 0.000 1.015 153 V CA 0.445 62.758 62.300 0.021 0.000 0.823 153 V CB 0.114 31.944 31.823 0.012 0.000 1.009 153 V HN 1.149 nan 8.190 nan 0.000 0.436 154 G N 4.931 113.846 108.800 0.191 0.000 2.366 154 G HA2 0.139 4.099 3.960 0.000 0.000 0.190 154 G HA3 0.139 4.099 3.960 0.000 0.000 0.190 154 G C -1.972 173.126 174.900 0.329 0.000 1.299 154 G CA -0.600 44.592 45.100 0.153 0.000 1.056 154 G HN 0.523 nan 8.290 nan 0.000 0.468 155 D N -0.160 120.456 120.400 0.359 0.000 2.342 155 D HA 0.774 5.414 4.640 0.000 0.000 0.243 155 D C -0.482 176.204 176.300 0.645 0.000 1.019 155 D CA -0.141 54.150 54.000 0.486 0.000 0.864 155 D CB 2.599 43.662 40.800 0.438 0.000 1.315 155 D HN 0.671 nan 8.370 nan 0.000 0.468 156 I N 0.009 120.992 120.570 0.689 0.000 2.692 156 I HA 0.730 4.900 4.170 0.000 0.000 0.293 156 I C -0.873 175.610 176.117 0.610 0.000 1.200 156 I CA -0.140 61.541 61.300 0.633 0.000 1.036 156 I CB 1.603 39.951 38.000 0.580 0.000 1.258 156 I HN 0.518 nan 8.210 nan 0.000 0.421 157 G N 3.433 112.469 108.800 0.394 0.000 2.548 157 G HA2 0.222 4.182 3.960 0.000 0.000 0.301 157 G HA3 0.222 4.182 3.960 0.000 0.000 0.301 157 G C -0.661 173.877 174.900 -0.603 0.000 1.349 157 G CA -0.474 44.590 45.100 -0.060 0.000 0.792 157 G HN 0.800 nan 8.290 nan 0.000 0.481 158 N N -1.532 116.126 118.700 -1.737 0.000 2.735 158 N HA -0.192 4.548 4.740 0.000 0.000 0.248 158 N C 0.236 175.351 175.510 -0.659 0.000 1.083 158 N CA 0.825 53.156 53.050 -1.198 0.000 0.703 158 N CB -0.944 37.438 38.487 -0.174 0.000 1.005 158 N HN 1.232 nan 8.380 nan 0.000 0.550 159 V N -1.178 118.325 119.914 -0.685 0.000 2.614 159 V HA 0.527 4.647 4.120 0.000 0.000 0.291 159 V C 0.229 176.356 176.094 0.055 0.000 1.049 159 V CA -0.265 61.960 62.300 -0.125 0.000 1.038 159 V CB 1.402 33.311 31.823 0.143 0.000 0.980 159 V HN 0.231 nan 8.190 nan 0.000 0.481 160 N N 5.238 123.910 118.700 -0.047 0.000 2.396 160 N HA 0.524 5.264 4.740 0.000 0.000 0.275 160 N C -1.526 173.875 175.510 -0.182 0.000 1.218 160 N CA -0.590 52.360 53.050 -0.167 0.000 0.812 160 N CB 2.358 40.598 38.487 -0.410 0.000 1.592 160 N HN 0.831 nan 8.380 nan 0.000 0.480 161 M N 1.361 120.774 119.600 -0.313 0.000 2.277 161 M HA 0.422 4.902 4.480 0.000 0.000 0.282 161 M C -1.886 174.389 176.300 -0.042 0.000 1.074 161 M CA -0.529 54.773 55.300 0.003 0.000 0.954 161 M CB 2.264 34.934 32.600 0.117 0.000 1.672 161 M HN 0.502 nan 8.290 nan 0.000 0.471 162 W N 2.596 123.880 121.300 -0.026 0.000 2.639 162 W HA 0.294 4.954 4.660 0.000 0.000 0.347 162 W C 0.162 176.708 176.519 0.046 0.000 1.067 162 W CA -0.586 56.715 57.345 -0.072 0.000 1.218 162 W CB 1.485 30.636 29.460 -0.514 0.000 1.393 162 W HN 0.674 nan 8.180 nan 0.000 0.557 163 D N 0.147 120.808 120.400 0.434 0.000 2.336 163 D HA 0.078 4.718 4.640 0.000 0.000 0.228 163 D C -0.329 176.262 176.300 0.485 0.000 1.120 163 D CA 0.049 54.308 54.000 0.432 0.000 0.839 163 D CB -0.638 40.387 40.800 0.374 0.000 0.932 163 D HN 0.144 nan 8.370 nan 0.000 0.509 164 F N -2.443 117.654 119.950 0.245 0.000 2.662 164 F HA 0.607 5.134 4.527 0.000 0.000 0.312 164 F C -1.051 174.764 175.800 0.025 0.000 1.113 164 F CA -1.880 56.191 58.000 0.117 0.000 0.951 164 F CB 0.911 39.964 39.000 0.088 0.000 1.344 164 F HN -0.307 nan 8.300 nan 0.000 0.462 165 V N 3.706 123.657 119.914 0.062 0.000 2.415 165 V HA 0.151 4.271 4.120 0.000 0.000 0.267 165 V C 0.163 176.146 176.094 -0.185 0.000 1.042 165 V CA -0.308 61.912 62.300 -0.134 0.000 1.000 165 V CB 0.345 32.120 31.823 -0.080 0.000 1.015 165 V HN 0.570 nan 8.190 nan 0.000 0.478 166 L N 5.348 126.286 121.223 -0.476 0.000 2.485 166 L HA 0.174 4.514 4.340 0.000 0.000 0.275 166 L C 0.937 177.615 176.870 -0.321 0.000 1.207 166 L CA 0.896 55.425 54.840 -0.518 0.000 0.855 166 L CB 1.171 42.719 42.059 -0.851 0.000 1.114 166 L HN 0.917 nan 8.230 nan 0.000 0.485 167 S N 4.329 119.895 115.700 -0.223 0.000 2.617 167 S HA 0.422 4.892 4.470 0.000 0.000 0.269 167 S C -1.806 172.631 174.600 -0.272 0.000 1.292 167 S CA -1.006 57.102 58.200 -0.155 0.000 1.010 167 S CB 1.072 64.228 63.200 -0.074 0.000 0.944 167 S HN 0.523 nan 8.310 nan 0.000 0.536 168 P HA -0.127 nan 4.420 nan 0.000 0.214 168 P C 1.011 178.130 177.300 -0.301 0.000 1.163 168 P CA 1.359 64.270 63.100 -0.316 0.000 0.889 168 P CB -0.078 31.686 31.700 0.106 0.000 0.790 169 D N -0.414 119.900 120.400 -0.143 0.000 2.133 169 D HA -0.203 4.437 4.640 0.000 0.000 0.192 169 D C 1.848 178.059 176.300 -0.148 0.000 1.001 169 D CA 1.253 55.190 54.000 -0.105 0.000 0.844 169 D CB -0.359 40.408 40.800 -0.054 0.000 0.944 169 D HN 0.384 nan 8.370 nan 0.000 0.447 170 E N 0.410 120.498 120.200 -0.187 0.000 2.031 170 E HA -0.140 4.210 4.350 0.000 0.000 0.193 170 E C 2.552 178.968 176.600 -0.306 0.000 0.994 170 E CA 0.581 56.859 56.400 -0.203 0.000 0.800 170 E CB -0.167 29.390 29.700 -0.237 0.000 0.752 170 E HN 0.367 nan 8.360 nan 0.000 0.447 171 I N 1.874 122.145 120.570 -0.498 0.000 2.208 171 I HA -0.302 3.868 4.170 0.000 0.000 0.245 171 I C 2.614 178.486 176.117 -0.409 0.000 1.097 171 I CA 1.074 61.990 61.300 -0.639 0.000 1.363 171 I CB -0.625 36.663 38.000 -1.186 0.000 1.051 171 I HN 0.215 nan 8.210 nan 0.000 0.413 172 N N 0.540 119.044 118.700 -0.326 0.000 2.069 172 N HA -0.198 4.542 4.740 0.000 0.000 0.191 172 N C 1.777 177.262 175.510 -0.042 0.000 1.031 172 N CA 2.176 55.156 53.050 -0.117 0.000 0.852 172 N CB 0.051 38.499 38.487 -0.065 0.000 1.018 172 N HN 0.270 nan 8.380 nan 0.000 0.423 173 T N 1.385 115.902 114.554 -0.063 0.000 2.652 173 T HA -0.131 4.219 4.350 0.000 0.000 0.267 173 T C 1.988 176.705 174.700 0.029 0.000 1.039 173 T CA 1.203 63.299 62.100 -0.008 0.000 1.153 173 T CB -0.245 68.633 68.868 0.016 0.000 0.863 173 T HN 0.167 nan 8.240 nan 0.000 0.428 174 I N 0.227 120.801 120.570 0.007 0.000 2.151 174 I HA -0.207 3.963 4.170 0.000 0.000 0.243 174 I C 2.097 178.192 176.117 -0.036 0.000 1.080 174 I CA 1.404 62.722 61.300 0.030 0.000 1.339 174 I CB -0.511 37.385 38.000 -0.175 0.000 1.039 174 I HN 0.267 nan 8.210 nan 0.000 0.409 175 Y N 0.677 120.813 120.300 -0.272 0.000 2.097 175 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 175 Y C 2.104 177.882 175.900 -0.203 0.000 1.152 175 Y CA 1.422 59.279 58.100 -0.405 0.000 1.136 175 Y CB -0.500 37.770 38.460 -0.317 0.000 0.975 175 Y HN 0.018 nan 8.280 nan 0.000 0.498 176 L N 0.859 121.929 121.223 -0.256 0.000 2.642 176 L HA 0.058 4.398 4.340 0.000 0.000 0.236 176 L C 1.866 178.645 176.870 -0.153 0.000 1.169 176 L CA 1.473 56.144 54.840 -0.283 0.000 0.851 176 L CB -1.672 40.306 42.059 -0.134 0.000 0.968 176 L HN 0.597 nan 8.230 nan 0.000 0.453 177 G N -1.406 107.356 108.800 -0.063 0.000 2.137 177 G HA2 -0.204 3.756 3.960 0.000 0.000 0.237 177 G HA3 -0.204 3.756 3.960 0.000 0.000 0.237 177 G C 0.782 175.743 174.900 0.102 0.000 1.002 177 G CA 0.058 45.194 45.100 0.060 0.000 0.702 177 G HN 0.699 nan 8.290 nan 0.000 0.515 178 G N -0.202 108.670 108.800 0.120 0.000 2.636 178 G HA2 0.551 4.511 3.960 0.000 0.000 0.246 178 G HA3 0.551 4.511 3.960 0.000 0.000 0.246 178 G C -1.962 173.002 174.900 0.106 0.000 1.216 178 G CA -0.665 44.495 45.100 0.100 0.000 0.854 178 G HN 0.224 nan 8.290 nan 0.000 0.572 179 P HA 0.301 nan 4.420 nan 0.000 0.276 179 P C -0.765 176.528 177.300 -0.011 0.000 1.253 179 P CA -0.062 62.945 63.100 -0.155 0.000 0.766 179 P CB 0.349 31.998 31.700 -0.085 0.000 0.845 180 F N -0.609 119.428 119.950 0.144 0.000 2.618 180 F HA 0.796 5.323 4.527 0.000 0.000 0.332 180 F C 0.162 176.083 175.800 0.202 0.000 1.061 180 F CA -1.429 56.707 58.000 0.228 0.000 0.974 180 F CB 1.084 40.305 39.000 0.369 0.000 1.310 180 F HN 0.012 nan 8.300 nan 0.000 0.491 181 S N 1.788 117.794 115.700 0.510 0.000 2.279 181 S HA 0.478 4.948 4.470 0.000 0.000 0.176 181 S C -2.684 172.048 174.600 0.221 0.000 1.554 181 S CA -1.086 57.290 58.200 0.294 0.000 1.242 181 S CB 0.056 63.383 63.200 0.213 0.000 1.163 181 S HN 0.389 nan 8.310 nan 0.000 0.449 182 P HA 0.236 nan 4.420 nan 0.000 0.270 182 P C 0.133 177.284 177.300 -0.248 0.000 1.227 182 P CA -0.095 62.523 63.100 -0.803 0.000 0.788 182 P CB 0.411 31.621 31.700 -0.817 0.000 0.926 183 N N -0.202 118.393 118.700 -0.176 0.000 2.184 183 N HA 0.074 4.814 4.740 0.000 0.000 0.234 183 N C -0.050 175.500 175.510 0.067 0.000 1.282 183 N CA -0.075 53.003 53.050 0.046 0.000 0.877 183 N CB -0.121 38.483 38.487 0.195 0.000 1.184 183 N HN 0.155 nan 8.380 nan 0.000 0.510 184 V N -0.779 119.144 119.914 0.015 0.000 3.177 184 V HA 0.390 4.510 4.120 0.000 0.000 0.219 184 V C -0.755 175.388 176.094 0.081 0.000 1.344 184 V CA 0.180 62.532 62.300 0.087 0.000 1.324 184 V CB 0.473 32.383 31.823 0.144 0.000 1.165 184 V HN 0.090 nan 8.190 nan 0.000 0.510 185 L N 2.507 123.746 121.223 0.026 0.000 2.415 185 L HA 0.605 4.945 4.340 0.000 0.000 0.268 185 L C -0.898 175.988 176.870 0.026 0.000 0.984 185 L CA -0.109 54.784 54.840 0.088 0.000 0.853 185 L CB 1.203 43.364 42.059 0.170 0.000 1.215 185 L HN 0.215 nan 8.230 nan 0.000 0.419 186 N N 2.508 121.260 118.700 0.087 0.000 2.446 186 N HA 0.105 4.845 4.740 0.000 0.000 0.265 186 N C 0.580 176.238 175.510 0.245 0.000 0.975 186 N CA -0.433 52.690 53.050 0.122 0.000 0.928 186 N CB 1.074 39.606 38.487 0.076 0.000 1.160 186 N HN 0.670 nan 8.380 nan 0.000 0.495 187 W N 4.161 125.533 121.300 0.120 0.000 2.374 187 W HA -0.078 4.582 4.660 0.000 0.000 0.288 187 W C 0.985 177.573 176.519 0.115 0.000 1.218 187 W CA 0.685 58.116 57.345 0.143 0.000 1.245 187 W CB 0.366 29.944 29.460 0.197 0.000 1.126 187 W HN 0.580 nan 8.180 nan 0.000 0.545 188 R N -0.230 120.394 120.500 0.207 0.000 2.280 188 R HA -0.002 4.338 4.340 0.000 0.000 0.207 188 R C 0.692 176.994 176.300 0.003 0.000 1.043 188 R CA 0.940 57.079 56.100 0.064 0.000 1.006 188 R CB -0.050 30.287 30.300 0.063 0.000 0.885 188 R HN -0.022 nan 8.270 nan 0.000 0.467 189 A N 0.805 123.637 122.820 0.021 0.000 3.234 189 A HA 0.204 4.524 4.320 0.000 0.000 0.247 189 A C -0.790 176.815 177.584 0.035 0.000 0.938 189 A CA -0.594 51.453 52.037 0.016 0.000 1.039 189 A CB 0.246 19.264 19.000 0.030 0.000 1.197 189 A HN 0.071 nan 8.150 nan 0.000 0.498 190 L N 0.412 121.639 121.223 0.007 0.000 2.397 190 L HA 0.388 4.728 4.340 0.000 0.000 0.271 190 L C 0.354 177.319 176.870 0.158 0.000 1.148 190 L CA 0.676 55.564 54.840 0.079 0.000 0.825 190 L CB 0.717 42.756 42.059 -0.033 0.000 1.117 190 L HN 0.313 nan 8.230 nan 0.000 0.456 191 K N 4.424 124.934 120.400 0.183 0.000 2.521 191 K HA 0.321 4.641 4.320 0.000 0.000 0.248 191 K C -1.531 175.186 176.600 0.196 0.000 0.978 191 K CA -0.544 55.815 56.287 0.120 0.000 0.947 191 K CB 0.797 33.336 32.500 0.066 0.000 1.165 191 K HN 0.582 nan 8.250 nan 0.000 0.445 192 Y N -0.312 120.018 120.300 0.051 0.000 2.773 192 Y HA 0.636 5.186 4.550 0.000 0.000 0.323 192 Y C -0.965 174.947 175.900 0.020 0.000 1.183 192 Y CA -1.400 56.734 58.100 0.056 0.000 1.144 192 Y CB 1.204 39.724 38.460 0.100 0.000 1.340 192 Y HN 0.339 nan 8.280 nan 0.000 0.531 193 E N 1.261 121.542 120.200 0.135 0.000 2.378 193 E HA 0.487 4.837 4.350 0.000 0.000 0.282 193 E C -1.856 174.765 176.600 0.035 0.000 0.910 193 E CA -0.567 55.829 56.400 -0.006 0.000 0.816 193 E CB 1.838 31.534 29.700 -0.007 0.000 1.359 193 E HN 0.670 nan 8.360 nan 0.000 0.397 194 V N 2.858 122.791 119.914 0.031 0.000 3.264 194 V HA 0.391 4.511 4.120 0.000 0.000 0.304 194 V C -0.033 175.915 176.094 -0.244 0.000 1.086 194 V CA -0.233 62.010 62.300 -0.095 0.000 1.090 194 V CB 1.373 33.185 31.823 -0.018 0.000 1.112 194 V HN 0.768 nan 8.190 nan 0.000 0.472 195 Q N 0.231 119.799 119.800 -0.387 0.000 2.548 195 Q HA 0.515 4.855 4.340 0.000 0.000 0.232 195 Q C -0.501 175.273 176.000 -0.376 0.000 0.838 195 Q CA 0.754 56.296 55.803 -0.436 0.000 1.032 195 Q CB 1.119 29.437 28.738 -0.700 0.000 1.548 195 Q HN 1.522 nan 8.270 nan 0.000 0.479 196 G N 2.466 111.132 108.800 -0.224 0.000 2.428 196 G HA2 -0.156 3.804 3.960 0.000 0.000 0.202 196 G HA3 -0.156 3.804 3.960 0.000 0.000 0.202 196 G C -1.150 173.630 174.900 -0.200 0.000 1.247 196 G CA -0.409 44.601 45.100 -0.150 0.000 1.020 196 G HN 0.531 nan 8.290 nan 0.000 0.529 197 E N -0.038 120.070 120.200 -0.154 0.000 1.856 197 E HA 0.488 4.838 4.350 0.000 0.000 0.263 197 E C -0.098 176.269 176.600 -0.389 0.000 1.137 197 E CA 0.226 56.463 56.400 -0.271 0.000 1.007 197 E CB 0.654 30.327 29.700 -0.045 0.000 1.117 197 E HN 1.604 nan 8.360 nan 0.000 0.438 198 V N 3.760 123.254 119.914 -0.699 0.000 2.668 198 V HA 0.643 4.763 4.120 0.000 0.000 0.304 198 V C -1.514 174.139 176.094 -0.736 0.000 1.071 198 V CA -0.625 61.298 62.300 -0.628 0.000 0.894 198 V CB 0.703 32.244 31.823 -0.469 0.000 1.008 198 V HN 0.346 nan 8.190 nan 0.000 0.425 199 F N 2.195 122.088 119.950 -0.095 0.000 2.613 199 F HA 0.814 5.341 4.527 0.000 0.000 0.342 199 F C 0.597 176.405 175.800 0.013 0.000 1.066 199 F CA -0.950 57.040 58.000 -0.017 0.000 1.002 199 F CB 2.057 41.042 39.000 -0.025 0.000 1.319 199 F HN 0.396 nan 8.300 nan 0.000 0.495 200 T N 2.261 116.950 114.554 0.225 0.000 2.809 200 T HA 0.491 4.841 4.350 0.000 0.000 0.296 200 T C -0.539 174.173 174.700 0.020 0.000 1.015 200 T CA -0.776 61.356 62.100 0.054 0.000 0.954 200 T CB 0.674 69.550 68.868 0.014 0.000 0.950 200 T HN 0.210 nan 8.240 nan 0.000 0.450 201 K N 2.825 123.207 120.400 -0.031 0.000 2.444 201 K HA 0.589 4.909 4.320 0.000 0.000 0.252 201 K C -2.966 173.571 176.600 -0.106 0.000 0.993 201 K CA -2.772 53.480 56.287 -0.059 0.000 0.847 201 K CB 1.261 33.728 32.500 -0.056 0.000 1.340 201 K HN 0.164 nan 8.250 nan 0.000 0.446 202 P HA 0.009 nan 4.420 nan 0.000 0.268 202 P C -0.509 176.642 177.300 -0.249 0.000 1.204 202 P CA -0.090 62.919 63.100 -0.152 0.000 0.768 202 P CB 0.259 31.885 31.700 -0.125 0.000 0.842 203 Q N 2.308 121.888 119.800 -0.366 0.000 2.364 203 Q HA 0.096 4.436 4.340 0.000 0.000 0.267 203 Q C -0.035 175.550 176.000 -0.691 0.000 0.999 203 Q CA -0.086 55.269 55.803 -0.748 0.000 0.886 203 Q CB 0.348 28.464 28.738 -1.036 0.000 1.243 203 Q HN 0.329 nan 8.270 nan 0.000 0.415 204 L N 0.891 121.659 121.223 -0.759 0.000 2.162 204 L HA 0.079 4.419 4.340 0.000 0.000 0.205 204 L C 0.682 177.374 176.870 -0.297 0.000 1.086 204 L CA 0.302 54.926 54.840 -0.359 0.000 0.778 204 L CB -0.331 41.673 42.059 -0.093 0.000 0.928 204 L HN 0.744 nan 8.230 nan 0.000 0.446 205 W N 1.120 122.324 121.300 -0.159 0.000 2.202 205 W HA 0.482 5.142 4.660 0.000 0.000 0.332 205 W C -2.076 174.313 176.519 -0.216 0.000 1.263 205 W CA -2.564 54.641 57.345 -0.234 0.000 1.223 205 W CB -1.237 27.998 29.460 -0.374 0.000 1.128 205 W HN -0.258 nan 8.180 nan 0.000 0.573 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 206 P CB 0.000 31.690 31.700 -0.017 0.000 0.726