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 2z7s_1_A DATA FIRST_RESID 56 DATA SEQUENCE KADPSHFELL KVLGQGSFGK VFLVRKVTRP DSGHLYAMKV LKXXXXXXXX DATA SEQUENCE XXXXXXXXXI LADVNHPFVV KLHYAFQTEG KLYLILDFLR GGDLFTRLSK DATA SEQUENCE EVMFTEEDVK FYLAELALGL DHLHSLGIIY RDLKPENILL DEEGHIKLTD DATA SEQUENCE FGLSKEXXXX XXXXXXXXGT VEYMAPEVVN RQGHSHSADW WSYGVLMFEM DATA SEQUENCE LTGSLPFQGK DRKETMTLIL KAKLGMPQFL STEAQSLLRA LFKRNPANRL DATA SEQUENCE GSGPDGAEEI KRHVFYSTID WNKLYRREIK PPFKP 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 56 K HA 0.000 nan 4.320 nan 0.000 0.191 56 K C 0.000 176.490 176.600 -0.184 0.000 0.988 56 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 56 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 57 A N 1.665 124.339 122.820 -0.244 0.000 2.615 57 A HA 0.184 4.190 4.320 -0.523 0.000 0.230 57 A C -0.291 176.590 177.584 -1.172 0.000 1.062 57 A CA 1.631 53.288 52.037 -0.632 0.000 0.758 57 A CB -0.178 18.617 19.000 -0.342 0.000 0.995 57 A HN 0.770 nan 8.150 nan 0.000 0.511 58 D N 0.042 119.444 120.400 -1.664 0.000 2.734 58 D HA 0.338 4.663 4.640 -0.523 0.000 0.224 58 D C -2.235 173.532 176.300 -0.889 0.000 1.222 58 D CA -0.540 52.631 54.000 -1.381 0.000 0.761 58 D CB 1.208 41.359 40.800 -1.081 0.000 1.569 58 D HN 0.145 nan 8.370 nan 0.000 0.477 59 P HA -0.197 nan 4.420 nan 0.000 0.218 59 P C 1.104 178.407 177.300 0.005 0.000 1.146 59 P CA 1.260 64.270 63.100 -0.150 0.000 0.813 59 P CB -0.008 31.489 31.700 -0.339 0.000 0.778 60 S N -1.299 114.350 115.700 -0.085 0.000 2.474 60 S HA -0.151 4.005 4.470 -0.523 0.000 0.235 60 S C 1.729 176.368 174.600 0.066 0.000 0.997 60 S CA 0.507 58.712 58.200 0.009 0.000 0.949 60 S CB -1.699 61.506 63.200 0.009 0.000 0.766 60 S HN 0.386 nan 8.310 nan 0.000 0.517 61 H N -0.281 118.640 119.070 -0.249 0.000 2.556 61 H HA 0.241 4.483 4.556 -0.524 0.000 0.268 61 H C -0.731 174.157 175.328 -0.733 0.000 0.996 61 H CA 0.037 55.761 56.048 -0.540 0.000 1.157 61 H CB 0.047 29.311 29.762 -0.829 0.000 1.355 61 H HN 0.434 nan 8.280 nan 0.000 0.597 62 F N 1.334 121.305 119.950 0.036 0.000 2.539 62 F HA 0.189 4.402 4.527 -0.523 0.000 0.318 62 F C -0.097 175.724 175.800 0.034 0.000 1.135 62 F CA -1.359 56.672 58.000 0.052 0.000 0.915 62 F CB 1.431 40.481 39.000 0.083 0.000 1.176 62 F HN 0.048 nan 8.300 nan 0.000 0.440 63 E N 3.450 123.757 120.200 0.178 0.000 2.249 63 E HA 0.554 4.590 4.350 -0.523 0.000 0.280 63 E C -1.152 175.518 176.600 0.117 0.000 1.016 63 E CA -0.758 55.707 56.400 0.108 0.000 0.830 63 E CB 1.405 31.141 29.700 0.060 0.000 1.081 63 E HN 0.606 nan 8.360 nan 0.000 0.395 64 L N 4.450 125.717 121.223 0.074 0.000 2.410 64 L HA 0.077 4.103 4.340 -0.523 0.000 0.273 64 L C 0.896 177.809 176.870 0.072 0.000 1.144 64 L CA -0.256 54.624 54.840 0.067 0.000 0.863 64 L CB 0.196 42.259 42.059 0.006 0.000 1.140 64 L HN 0.738 nan 8.230 nan 0.000 0.463 65 L N 3.316 124.586 121.223 0.080 0.000 2.200 65 L HA 0.166 4.192 4.340 -0.523 0.000 0.200 65 L C 0.531 177.437 176.870 0.060 0.000 1.072 65 L CA 0.694 55.563 54.840 0.048 0.000 0.787 65 L CB 0.051 42.111 42.059 0.003 0.000 0.957 65 L HN 0.726 nan 8.230 nan 0.000 0.459 66 K N -1.711 118.744 120.400 0.093 0.000 2.660 66 K HA 0.343 4.349 4.320 -0.523 0.000 0.285 66 K C -1.439 175.251 176.600 0.151 0.000 0.997 66 K CA -0.869 55.482 56.287 0.106 0.000 0.861 66 K CB 1.703 34.236 32.500 0.054 0.000 1.469 66 K HN -0.325 nan 8.250 nan 0.000 0.395 67 V N 3.132 123.123 119.914 0.129 0.000 2.408 67 V HA 0.058 3.864 4.120 -0.523 0.000 0.267 67 V C 1.093 177.158 176.094 -0.048 0.000 1.047 67 V CA -0.606 61.697 62.300 0.007 0.000 0.937 67 V CB 0.762 32.573 31.823 -0.019 0.000 0.999 67 V HN 0.671 nan 8.190 nan 0.000 0.472 68 L N 4.205 125.379 121.223 -0.082 0.000 2.083 68 L HA 0.248 4.274 4.340 -0.523 0.000 0.209 68 L C 1.159 178.007 176.870 -0.037 0.000 1.083 68 L CA 1.800 56.628 54.840 -0.021 0.000 0.752 68 L CB -0.839 41.232 42.059 0.020 0.000 0.899 68 L HN 0.921 nan 8.230 nan 0.000 0.433 69 G N -2.325 106.410 108.800 -0.109 0.000 2.377 69 G HA2 0.406 4.052 3.960 -0.523 0.000 0.297 69 G HA3 0.406 4.052 3.960 -0.523 0.000 0.297 69 G C -1.512 173.310 174.900 -0.130 0.000 1.547 69 G CA -0.872 44.178 45.100 -0.083 0.000 0.833 69 G HN 0.067 nan 8.290 nan 0.000 0.583 70 Q N -0.318 119.429 119.800 -0.089 0.000 2.474 70 Q HA 0.574 4.600 4.340 -0.523 0.000 0.256 70 Q C 0.638 176.597 176.000 -0.068 0.000 1.048 70 Q CA 0.202 55.954 55.803 -0.085 0.000 0.922 70 Q CB 0.677 29.386 28.738 -0.048 0.000 1.288 70 Q HN 1.099 nan 8.270 nan 0.000 0.484 71 G N -0.838 107.928 108.800 -0.056 0.000 2.498 71 G HA2 0.434 4.080 3.960 -0.523 0.000 0.312 71 G HA3 0.434 4.080 3.960 -0.523 0.000 0.312 71 G C -0.666 174.241 174.900 0.011 0.000 1.230 71 G CA -0.839 44.253 45.100 -0.013 0.000 0.968 71 G HN 0.538 nan 8.290 nan 0.000 0.481 72 S N -0.138 115.604 115.700 0.070 0.000 2.583 72 S HA 0.367 4.523 4.470 -0.523 0.000 0.239 72 S C -0.173 174.491 174.600 0.106 0.000 0.966 72 S CA -0.381 57.858 58.200 0.064 0.000 0.973 72 S CB -0.368 62.887 63.200 0.090 0.000 0.794 72 S HN 0.437 nan 8.310 nan 0.000 0.463 73 F N -0.007 119.902 119.950 -0.069 0.000 2.939 73 F HA 0.392 4.605 4.527 -0.524 0.000 0.327 73 F C 0.624 176.379 175.800 -0.075 0.000 1.276 73 F CA 0.339 58.297 58.000 -0.070 0.000 0.973 73 F CB 0.814 39.769 39.000 -0.074 0.000 1.460 73 F HN 0.322 nan 8.300 nan 0.000 0.499 74 G N 1.155 109.970 108.800 0.025 0.000 2.428 74 G HA2 -0.078 3.568 3.960 -0.523 0.000 0.202 74 G HA3 -0.078 3.568 3.960 -0.523 0.000 0.202 74 G C -1.109 173.773 174.900 -0.030 0.000 1.247 74 G CA -0.943 44.154 45.100 -0.005 0.000 1.020 74 G HN 0.145 nan 8.290 nan 0.000 0.529 75 K N -0.646 119.721 120.400 -0.055 0.000 2.221 75 K HA 0.673 4.679 4.320 -0.523 0.000 0.258 75 K C -0.643 175.723 176.600 -0.389 0.000 0.944 75 K CA -0.705 55.431 56.287 -0.252 0.000 0.823 75 K CB 2.019 34.343 32.500 -0.294 0.000 1.113 75 K HN 0.508 nan 8.250 nan 0.000 0.431 76 V N 5.512 125.138 119.914 -0.480 0.000 2.347 76 V HA 0.411 4.217 4.120 -0.523 0.000 0.280 76 V C -0.837 174.973 176.094 -0.474 0.000 1.021 76 V CA -0.660 61.454 62.300 -0.311 0.000 0.847 76 V CB 0.343 32.100 31.823 -0.110 0.000 0.990 76 V HN 0.568 nan 8.190 nan 0.000 0.444 77 F N 3.825 123.792 119.950 0.030 0.000 2.483 77 F HA 0.565 4.779 4.527 -0.522 0.000 0.329 77 F C 0.122 175.932 175.800 0.016 0.000 1.064 77 F CA -0.993 57.023 58.000 0.027 0.000 0.986 77 F CB 1.387 40.407 39.000 0.033 0.000 1.218 77 F HN 0.228 nan 8.300 nan 0.000 0.484 78 L N 4.073 125.384 121.223 0.146 0.000 2.257 78 L HA 0.619 4.645 4.340 -0.523 0.000 0.290 78 L C -0.766 176.136 176.870 0.054 0.000 1.044 78 L CA -0.688 54.130 54.840 -0.036 0.000 0.810 78 L CB 0.576 42.514 42.059 -0.202 0.000 1.193 78 L HN 0.587 nan 8.230 nan 0.000 0.425 79 V N 2.608 122.583 119.914 0.103 0.000 2.960 79 V HA 0.675 4.481 4.120 -0.523 0.000 0.315 79 V C -0.658 175.571 176.094 0.224 0.000 1.087 79 V CA -1.081 61.333 62.300 0.190 0.000 0.982 79 V CB 1.965 33.952 31.823 0.272 0.000 1.039 79 V HN 0.871 nan 8.190 nan 0.000 0.437 80 R N 1.875 122.517 120.500 0.237 0.000 2.409 80 R HA 0.534 4.560 4.340 -0.523 0.000 0.313 80 R C -0.402 176.051 176.300 0.254 0.000 0.953 80 R CA -0.659 55.567 56.100 0.210 0.000 0.849 80 R CB 1.386 31.744 30.300 0.096 0.000 1.171 80 R HN 0.931 nan 8.270 nan 0.000 0.458 81 K N 2.957 123.556 120.400 0.332 0.000 2.448 81 K HA 0.005 4.011 4.320 -0.523 0.000 0.278 81 K C 0.619 177.190 176.600 -0.048 0.000 1.009 81 K CA 0.360 56.688 56.287 0.068 0.000 0.995 81 K CB 1.054 33.687 32.500 0.222 0.000 0.917 81 K HN 0.498 nan 8.250 nan 0.000 0.481 82 V N -0.244 119.548 119.914 -0.204 0.000 3.621 82 V HA 0.199 4.005 4.120 -0.523 0.000 0.263 82 V C 0.326 176.294 176.094 -0.211 0.000 1.272 82 V CA 0.177 62.384 62.300 -0.155 0.000 1.080 82 V CB 0.328 32.066 31.823 -0.142 0.000 0.816 82 V HN 0.633 nan 8.190 nan 0.000 0.451 83 T N 2.773 117.132 114.554 -0.325 0.000 2.928 83 T HA 0.482 4.518 4.350 -0.523 0.000 0.284 83 T C 0.171 174.747 174.700 -0.206 0.000 1.008 83 T CA -0.519 61.373 62.100 -0.347 0.000 1.057 83 T CB 1.153 69.658 68.868 -0.605 0.000 1.018 83 T HN 0.431 nan 8.240 nan 0.000 0.493 84 R N 2.206 122.612 120.500 -0.158 0.000 2.774 84 R HA 0.172 4.198 4.340 -0.523 0.000 0.269 84 R C -1.769 174.488 176.300 -0.072 0.000 1.068 84 R CA -1.486 54.561 56.100 -0.088 0.000 1.180 84 R CB -0.278 29.981 30.300 -0.069 0.000 1.077 84 R HN 0.421 nan 8.270 nan 0.000 0.513 85 P HA -0.003 nan 4.420 nan 0.000 0.239 85 P C -0.204 177.051 177.300 -0.075 0.000 1.188 85 P CA 0.667 63.747 63.100 -0.032 0.000 0.794 85 P CB 0.154 31.848 31.700 -0.009 0.000 0.937 86 D N -0.324 120.006 120.400 -0.117 0.000 2.561 86 D HA 0.014 4.339 4.640 -0.523 0.000 0.232 86 D C -0.242 176.020 176.300 -0.063 0.000 1.198 86 D CA -0.315 53.460 54.000 -0.376 0.000 0.826 86 D CB -0.886 39.711 40.800 -0.339 0.000 0.992 86 D HN 0.012 nan 8.370 nan 0.000 0.490 87 S N -0.651 115.057 115.700 0.013 0.000 2.544 87 S HA 0.386 4.542 4.470 -0.523 0.000 0.290 87 S C 1.572 176.274 174.600 0.170 0.000 1.276 87 S CA -0.038 58.193 58.200 0.052 0.000 1.075 87 S CB 0.883 64.081 63.200 -0.003 0.000 0.849 87 S HN 0.660 nan 8.310 nan 0.000 0.494 88 G N 1.756 110.643 108.800 0.145 0.000 2.258 88 G HA2 -0.229 3.417 3.960 -0.523 0.000 0.233 88 G HA3 -0.229 3.417 3.960 -0.523 0.000 0.233 88 G C -0.118 174.854 174.900 0.120 0.000 1.006 88 G CA -0.046 45.126 45.100 0.119 0.000 0.620 88 G HN 0.885 nan 8.290 nan 0.000 0.511 89 H N 0.806 119.874 119.070 -0.004 0.000 2.886 89 H HA 0.527 4.769 4.556 -0.524 0.000 0.329 89 H C 1.135 176.343 175.328 -0.201 0.000 1.044 89 H CA 0.141 56.111 56.048 -0.129 0.000 1.456 89 H CB 0.483 30.128 29.762 -0.195 0.000 1.464 89 H HN 0.341 nan 8.280 nan 0.000 0.573 90 L N 4.163 125.280 121.223 -0.176 0.000 2.371 90 L HA 0.301 4.327 4.340 -0.523 0.000 0.272 90 L C -0.493 176.231 176.870 -0.243 0.000 1.124 90 L CA -0.066 54.705 54.840 -0.115 0.000 0.816 90 L CB 0.314 42.338 42.059 -0.059 0.000 1.129 90 L HN 0.614 nan 8.230 nan 0.000 0.448 91 Y N 0.396 120.792 120.300 0.160 0.000 2.615 91 Y HA 0.606 4.842 4.550 -0.524 0.000 0.341 91 Y C -0.076 175.918 175.900 0.158 0.000 1.089 91 Y CA -1.032 57.190 58.100 0.203 0.000 1.049 91 Y CB 1.980 40.575 38.460 0.226 0.000 1.296 91 Y HN 0.526 nan 8.280 nan 0.000 0.470 92 A N 2.661 125.722 122.820 0.401 0.000 2.276 92 A HA 0.683 4.689 4.320 -0.523 0.000 0.316 92 A C -0.850 176.859 177.584 0.207 0.000 1.229 92 A CA -0.574 51.629 52.037 0.278 0.000 0.851 92 A CB 0.512 19.693 19.000 0.302 0.000 1.165 92 A HN 0.772 nan 8.150 nan 0.000 0.513 93 M N 3.122 122.831 119.600 0.182 0.000 2.294 93 M HA 0.457 4.623 4.480 -0.523 0.000 0.335 93 M C -0.729 175.679 176.300 0.180 0.000 1.079 93 M CA -0.334 55.048 55.300 0.137 0.000 0.982 93 M CB 1.115 33.787 32.600 0.120 0.000 1.651 93 M HN 0.657 nan 8.290 nan 0.000 0.437 94 K N 4.315 124.761 120.400 0.077 0.000 2.323 94 K HA 0.576 4.582 4.320 -0.523 0.000 0.259 94 K C -1.337 175.239 176.600 -0.039 0.000 0.947 94 K CA -0.721 55.592 56.287 0.043 0.000 0.819 94 K CB 1.736 34.239 32.500 0.006 0.000 1.109 94 K HN 0.626 nan 8.250 nan 0.000 0.429 95 V N 3.857 123.753 119.914 -0.030 0.000 2.417 95 V HA 0.591 4.397 4.120 -0.523 0.000 0.291 95 V C -0.952 175.043 176.094 -0.164 0.000 1.024 95 V CA -0.761 61.394 62.300 -0.242 0.000 0.861 95 V CB 0.985 32.643 31.823 -0.274 0.000 0.985 95 V HN 0.628 nan 8.190 nan 0.000 0.436 96 L N 4.783 125.881 121.223 -0.208 0.000 2.342 96 L HA 0.686 4.712 4.340 -0.523 0.000 0.271 96 L C 0.168 176.961 176.870 -0.129 0.000 1.008 96 L CA -0.818 53.946 54.840 -0.127 0.000 0.818 96 L CB 2.245 44.249 42.059 -0.091 0.000 1.296 96 L HN 0.682 nan 8.230 nan 0.000 0.427 116 L N 2.542 123.811 121.223 0.076 0.000 2.490 116 L HA 0.677 4.703 4.340 -0.523 0.000 0.274 116 L C 1.143 178.093 176.870 0.135 0.000 1.201 116 L CA 1.281 56.177 54.840 0.094 0.000 0.869 116 L CB 1.244 43.361 42.059 0.096 0.000 1.123 116 L HN 0.404 nan 8.230 nan 0.000 0.484 117 A N 2.986 125.872 122.820 0.110 0.000 2.340 117 A HA 0.196 4.202 4.320 -0.523 0.000 0.213 117 A C 0.299 177.985 177.584 0.170 0.000 1.299 117 A CA 0.081 52.173 52.037 0.092 0.000 0.994 117 A CB -0.148 18.847 19.000 -0.008 0.000 1.132 117 A HN 0.709 nan 8.150 nan 0.000 0.519 118 D N 0.752 121.230 120.400 0.129 0.000 2.456 118 D HA 0.468 4.794 4.640 -0.523 0.000 0.219 118 D C -0.959 175.402 176.300 0.101 0.000 1.126 118 D CA 0.265 54.322 54.000 0.095 0.000 0.890 118 D CB 0.701 41.530 40.800 0.048 0.000 1.025 118 D HN -0.021 nan 8.370 nan 0.000 0.511 119 V N 3.621 123.606 119.914 0.119 0.000 2.735 119 V HA 0.437 4.243 4.120 -0.523 0.000 0.310 119 V C -0.263 175.877 176.094 0.077 0.000 1.061 119 V CA -1.099 61.251 62.300 0.085 0.000 0.913 119 V CB 2.053 33.855 31.823 -0.035 0.000 1.005 119 V HN 0.445 nan 8.190 nan 0.000 0.428 120 N N 2.725 121.489 118.700 0.107 0.000 2.479 120 N HA 0.500 4.926 4.740 -0.523 0.000 0.261 120 N C -1.104 174.410 175.510 0.006 0.000 0.979 120 N CA -0.284 52.784 53.050 0.031 0.000 0.930 120 N CB 0.508 38.999 38.487 0.008 0.000 1.172 120 N HN 0.871 nan 8.380 nan 0.000 0.499 121 H N 3.709 122.664 119.070 -0.192 0.000 3.140 121 H HA 0.197 4.439 4.556 -0.524 0.000 0.336 121 H C -2.374 172.721 175.328 -0.388 0.000 1.142 121 H CA -1.090 54.758 56.048 -0.333 0.000 1.308 121 H CB 2.276 31.827 29.762 -0.352 0.000 1.970 121 H HN 0.371 nan 8.280 nan 0.000 0.521 122 P HA -0.114 nan 4.420 nan 0.000 0.218 122 P C 0.641 177.471 177.300 -0.784 0.000 1.146 122 P CA 1.314 63.796 63.100 -1.030 0.000 0.813 122 P CB -0.006 30.688 31.700 -1.677 0.000 0.778 123 F N -0.955 119.042 119.950 0.079 0.000 2.708 123 F HA 0.225 4.445 4.527 -0.512 0.000 0.300 123 F C 0.550 176.397 175.800 0.077 0.000 1.118 123 F CA -0.617 57.459 58.000 0.127 0.000 1.307 123 F CB 0.729 39.826 39.000 0.161 0.000 0.986 123 F HN -0.363 nan 8.300 nan 0.000 0.522 124 V N 0.812 120.817 119.914 0.151 0.000 2.588 124 V HA 0.246 4.052 4.120 -0.523 0.000 0.304 124 V C -0.159 175.986 176.094 0.085 0.000 1.042 124 V CA -1.325 60.977 62.300 0.002 0.000 0.877 124 V CB 2.446 34.148 31.823 -0.202 0.000 0.996 124 V HN -0.144 nan 8.190 nan 0.000 0.425 125 V N 4.499 124.529 119.914 0.194 0.000 2.599 125 V HA 0.198 4.004 4.120 -0.523 0.000 0.300 125 V C 0.375 176.591 176.094 0.204 0.000 1.034 125 V CA 0.151 62.581 62.300 0.216 0.000 1.115 125 V CB 1.153 33.120 31.823 0.240 0.000 0.934 125 V HN 0.948 nan 8.190 nan 0.000 0.485 126 K N 5.787 126.267 120.400 0.134 0.000 2.205 126 K HA 0.444 4.450 4.320 -0.523 0.000 0.279 126 K C -0.900 175.698 176.600 -0.004 0.000 1.027 126 K CA -0.362 55.935 56.287 0.017 0.000 0.932 126 K CB 1.273 33.712 32.500 -0.101 0.000 1.032 126 K HN 0.644 nan 8.250 nan 0.000 0.466 127 L N 5.715 126.899 121.223 -0.066 0.000 2.264 127 L HA 0.299 4.325 4.340 -0.523 0.000 0.289 127 L C 0.298 177.043 176.870 -0.208 0.000 1.044 127 L CA 0.434 55.251 54.840 -0.038 0.000 0.807 127 L CB 0.682 42.743 42.059 0.003 0.000 1.192 127 L HN 0.866 nan 8.230 nan 0.000 0.425 128 H N 4.481 123.509 119.070 -0.069 0.000 2.439 128 H HA 0.182 4.423 4.556 -0.524 0.000 0.299 128 H C -0.585 174.400 175.328 -0.572 0.000 1.033 128 H CA 0.767 56.617 56.048 -0.330 0.000 1.348 128 H CB 0.486 30.035 29.762 -0.356 0.000 1.449 128 H HN 0.482 nan 8.280 nan 0.000 0.544 129 Y N -0.676 119.703 120.300 0.133 0.000 2.524 129 Y HA 0.579 4.815 4.550 -0.523 0.000 0.347 129 Y C -0.630 175.331 175.900 0.101 0.000 1.005 129 Y CA -1.190 57.013 58.100 0.172 0.000 1.025 129 Y CB 2.228 40.874 38.460 0.310 0.000 1.275 129 Y HN 0.035 nan 8.280 nan 0.000 0.460 130 A N 3.063 126.074 122.820 0.319 0.000 2.442 130 A HA 0.810 4.816 4.320 -0.523 0.000 0.284 130 A C -1.792 175.928 177.584 0.226 0.000 1.058 130 A CA -0.594 51.504 52.037 0.102 0.000 0.738 130 A CB 0.236 19.275 19.000 0.066 0.000 1.242 130 A HN 0.678 nan 8.150 nan 0.000 0.421 131 F N -0.292 119.722 119.950 0.107 0.000 2.608 131 F HA 0.739 4.952 4.527 -0.523 0.000 0.309 131 F C -0.592 175.284 175.800 0.127 0.000 1.103 131 F CA -0.825 57.221 58.000 0.075 0.000 0.954 131 F CB 1.559 40.562 39.000 0.005 0.000 1.267 131 F HN 0.558 nan 8.300 nan 0.000 0.444 132 Q N 1.039 120.985 119.800 0.244 0.000 2.230 132 Q HA 0.669 4.695 4.340 -0.523 0.000 0.253 132 Q C -1.255 174.887 176.000 0.237 0.000 0.919 132 Q CA -0.467 55.450 55.803 0.189 0.000 0.908 132 Q CB 1.775 30.580 28.738 0.111 0.000 1.245 132 Q HN 0.892 nan 8.270 nan 0.000 0.437 133 T N 4.466 119.176 114.554 0.260 0.000 3.103 133 T HA 0.107 4.143 4.350 -0.523 0.000 0.352 133 T C -1.607 173.194 174.700 0.169 0.000 1.048 133 T CA -0.544 61.696 62.100 0.232 0.000 1.175 133 T CB 0.585 69.648 68.868 0.326 0.000 1.029 133 T HN 0.682 nan 8.240 nan 0.000 0.498 134 E N 1.792 122.054 120.200 0.103 0.000 2.359 134 E HA -0.259 3.777 4.350 -0.523 0.000 0.157 134 E C 1.234 177.867 176.600 0.056 0.000 1.718 134 E CA 1.516 57.956 56.400 0.068 0.000 0.620 134 E CB -1.449 28.287 29.700 0.060 0.000 1.057 134 E HN 1.284 nan 8.360 nan 0.000 0.322 135 G N 1.352 110.175 108.800 0.039 0.000 2.304 135 G HA2 -0.381 3.265 3.960 -0.523 0.000 0.252 135 G HA3 -0.381 3.265 3.960 -0.523 0.000 0.252 135 G C 0.262 175.159 174.900 -0.006 0.000 1.014 135 G CA 0.860 45.968 45.100 0.014 0.000 0.619 135 G HN 0.374 nan 8.290 nan 0.000 0.525 136 K N 0.524 120.930 120.400 0.010 0.000 2.213 136 K HA 0.607 4.613 4.320 -0.523 0.000 0.270 136 K C -0.738 175.824 176.600 -0.063 0.000 1.002 136 K CA -0.874 55.362 56.287 -0.085 0.000 0.868 136 K CB 2.081 34.489 32.500 -0.152 0.000 1.093 136 K HN 0.052 nan 8.250 nan 0.000 0.454 137 L N 5.011 126.141 121.223 -0.156 0.000 2.276 137 L HA 0.344 4.370 4.340 -0.523 0.000 0.286 137 L C -1.265 175.452 176.870 -0.256 0.000 1.024 137 L CA -0.571 54.203 54.840 -0.111 0.000 0.826 137 L CB 0.099 42.111 42.059 -0.079 0.000 1.211 137 L HN 0.546 nan 8.230 nan 0.000 0.422 138 Y N 5.256 125.317 120.300 -0.398 0.000 2.313 138 Y HA 0.466 4.702 4.550 -0.523 0.000 0.332 138 Y C -0.108 175.458 175.900 -0.557 0.000 1.071 138 Y CA -0.558 57.188 58.100 -0.590 0.000 1.169 138 Y CB 1.420 39.182 38.460 -1.163 0.000 1.192 138 Y HN 0.361 nan 8.280 nan 0.000 0.487 139 L N 5.131 126.230 121.223 -0.206 0.000 2.349 139 L HA 0.428 4.454 4.340 -0.523 0.000 0.278 139 L C -0.982 175.842 176.870 -0.077 0.000 0.996 139 L CA -0.580 54.188 54.840 -0.120 0.000 0.825 139 L CB 1.333 43.353 42.059 -0.065 0.000 1.243 139 L HN 0.459 nan 8.230 nan 0.000 0.412 140 I N 5.487 126.039 120.570 -0.031 0.000 2.328 140 I HA 0.432 4.288 4.170 -0.523 0.000 0.287 140 I C -0.086 176.127 176.117 0.159 0.000 1.012 140 I CA -0.254 61.048 61.300 0.002 0.000 1.195 140 I CB 0.865 38.854 38.000 -0.019 0.000 1.350 140 I HN 0.432 nan 8.210 nan 0.000 0.464 141 L N 4.219 125.586 121.223 0.240 0.000 2.235 141 L HA 0.546 4.572 4.340 -0.523 0.000 0.260 141 L C 0.304 177.483 176.870 0.515 0.000 1.025 141 L CA -0.991 54.069 54.840 0.366 0.000 0.836 141 L CB 0.837 43.023 42.059 0.212 0.000 1.395 141 L HN 0.336 nan 8.230 nan 0.000 0.443 142 D N 0.670 121.370 120.400 0.500 0.000 2.449 142 D HA 0.038 4.364 4.640 -0.523 0.000 0.236 142 D C -0.842 175.669 176.300 0.352 0.000 1.149 142 D CA 0.530 54.778 54.000 0.412 0.000 0.878 142 D CB 0.732 41.714 40.800 0.303 0.000 1.198 142 D HN 0.305 nan 8.370 nan 0.000 0.446 143 F N 2.737 122.776 119.950 0.148 0.000 2.404 143 F HA 0.243 4.458 4.527 -0.521 0.000 0.354 143 F C -0.857 174.997 175.800 0.090 0.000 1.122 143 F CA -1.090 56.976 58.000 0.110 0.000 1.080 143 F CB 0.606 39.650 39.000 0.073 0.000 1.131 143 F HN -0.001 nan 8.300 nan 0.000 0.471 144 L N 7.899 128.872 121.223 -0.415 0.000 2.272 144 L HA 0.304 4.329 4.340 -0.523 0.000 0.284 144 L C 1.074 177.501 176.870 -0.738 0.000 1.045 144 L CA -0.219 54.368 54.840 -0.422 0.000 0.842 144 L CB 0.882 42.873 42.059 -0.114 0.000 1.224 144 L HN 0.816 nan 8.230 nan 0.000 0.430 145 R N 2.698 122.700 120.500 -0.830 0.000 2.103 145 R HA -0.146 3.879 4.340 -0.523 0.000 0.242 145 R C 2.040 178.215 176.300 -0.208 0.000 1.142 145 R CA 1.498 57.246 56.100 -0.587 0.000 0.960 145 R CB -0.568 29.568 30.300 -0.274 0.000 0.858 145 R HN 0.815 nan 8.270 nan 0.000 0.439 146 G N -0.932 107.798 108.800 -0.118 0.000 2.535 146 G HA2 0.163 3.809 3.960 -0.523 0.000 0.218 146 G HA3 0.163 3.809 3.960 -0.523 0.000 0.218 146 G C 0.689 175.619 174.900 0.049 0.000 1.122 146 G CA 0.665 45.768 45.100 0.005 0.000 0.769 146 G HN 0.667 nan 8.290 nan 0.000 0.549 147 G N 0.133 108.940 108.800 0.011 0.000 2.632 147 G HA2 -0.005 3.641 3.960 -0.523 0.000 0.224 147 G HA3 -0.005 3.641 3.960 -0.523 0.000 0.224 147 G C -0.352 174.586 174.900 0.064 0.000 1.341 147 G CA 0.128 45.263 45.100 0.058 0.000 0.880 147 G HN 1.010 nan 8.290 nan 0.000 0.566 148 D N -1.185 119.266 120.400 0.084 0.000 2.326 148 D HA 0.621 4.947 4.640 -0.523 0.000 0.251 148 D C 1.663 178.013 176.300 0.084 0.000 1.023 148 D CA -0.864 53.186 54.000 0.084 0.000 0.966 148 D CB 1.061 41.923 40.800 0.104 0.000 1.156 148 D HN 0.397 nan 8.370 nan 0.000 0.494 149 L N -0.205 121.055 121.223 0.062 0.000 2.275 149 L HA -0.022 4.003 4.340 -0.523 0.000 0.215 149 L C 1.809 178.754 176.870 0.125 0.000 1.119 149 L CA 0.610 55.485 54.840 0.059 0.000 0.790 149 L CB -0.367 41.697 42.059 0.009 0.000 0.919 149 L HN 0.515 nan 8.230 nan 0.000 0.443 150 F N 0.718 120.674 119.950 0.010 0.000 2.146 150 F HA -0.228 3.982 4.527 -0.528 0.000 0.298 150 F C 2.431 178.239 175.800 0.014 0.000 1.096 150 F CA 1.912 59.912 58.000 0.001 0.000 1.275 150 F CB -0.178 38.815 39.000 -0.012 0.000 1.008 150 F HN -0.083 nan 8.300 nan 0.000 0.480 151 T N 0.753 115.370 114.554 0.104 0.000 2.708 151 T HA -0.211 3.825 4.350 -0.523 0.000 0.266 151 T C 2.136 176.804 174.700 -0.054 0.000 1.037 151 T CA 1.544 63.655 62.100 0.018 0.000 1.146 151 T CB -0.367 68.566 68.868 0.108 0.000 0.865 151 T HN 0.235 nan 8.240 nan 0.000 0.435 152 R N 0.449 120.951 120.500 0.004 0.000 2.081 152 R HA 0.034 4.060 4.340 -0.523 0.000 0.235 152 R C 2.475 178.808 176.300 0.056 0.000 1.131 152 R CA 0.979 57.083 56.100 0.006 0.000 0.960 152 R CB -0.476 29.795 30.300 -0.048 0.000 0.856 152 R HN 0.366 nan 8.270 nan 0.000 0.436 153 L N 0.795 122.009 121.223 -0.016 0.000 2.046 153 L HA -0.196 3.830 4.340 -0.523 0.000 0.208 153 L C 2.559 179.239 176.870 -0.316 0.000 1.077 153 L CA 1.898 56.555 54.840 -0.305 0.000 0.747 153 L CB -0.368 41.431 42.059 -0.432 0.000 0.896 153 L HN 0.382 nan 8.230 nan 0.000 0.432 154 S N -0.656 114.809 115.700 -0.391 0.000 2.368 154 S HA -0.237 3.919 4.470 -0.523 0.000 0.225 154 S C 1.903 176.397 174.600 -0.177 0.000 1.030 154 S CA 1.037 59.031 58.200 -0.344 0.000 0.999 154 S CB -0.316 62.629 63.200 -0.426 0.000 0.844 154 S HN 0.381 nan 8.310 nan 0.000 0.459 155 K N 1.110 121.437 120.400 -0.121 0.000 2.097 155 K HA 0.003 4.009 4.320 -0.523 0.000 0.205 155 K C 2.107 178.679 176.600 -0.046 0.000 1.050 155 K CA 1.580 57.831 56.287 -0.060 0.000 0.938 155 K CB -0.112 32.372 32.500 -0.027 0.000 0.718 155 K HN 0.582 nan 8.250 nan 0.000 0.442 156 E N -0.103 120.076 120.200 -0.035 0.000 2.476 156 E HA 0.022 4.058 4.350 -0.523 0.000 0.199 156 E C 0.410 176.976 176.600 -0.056 0.000 1.021 156 E CA 0.071 56.470 56.400 -0.001 0.000 0.907 156 E CB 0.749 30.515 29.700 0.110 0.000 0.974 156 E HN -0.091 nan 8.360 nan 0.000 0.489 157 V N 1.163 120.996 119.914 -0.135 0.000 1.878 157 V HA -0.331 3.475 4.120 -0.523 0.000 0.079 157 V C -0.067 175.895 176.094 -0.220 0.000 0.474 157 V CA 2.071 64.265 62.300 -0.176 0.000 1.423 157 V CB -1.931 29.822 31.823 -0.117 0.000 1.673 157 V HN 0.607 nan 8.190 nan 0.000 0.860 158 M N -3.550 115.888 119.600 -0.270 0.000 2.636 158 M HA 0.501 4.667 4.480 -0.523 0.000 0.250 158 M C -1.924 174.351 176.300 -0.041 0.000 0.858 158 M CA -0.633 54.504 55.300 -0.271 0.000 0.851 158 M CB 0.655 33.170 32.600 -0.142 0.000 1.784 158 M HN -0.118 nan 8.290 nan 0.000 0.594 159 F N 0.958 120.905 119.950 -0.005 0.000 2.483 159 F HA 0.808 5.015 4.527 -0.533 0.000 0.329 159 F C 1.039 176.854 175.800 0.024 0.000 1.064 159 F CA -0.461 57.545 58.000 0.011 0.000 0.986 159 F CB 1.554 40.597 39.000 0.071 0.000 1.218 159 F HN 0.751 nan 8.300 nan 0.000 0.484 160 T N -2.382 112.299 114.554 0.212 0.000 2.828 160 T HA 0.171 4.207 4.350 -0.523 0.000 0.290 160 T C 0.906 175.690 174.700 0.141 0.000 1.019 160 T CA -0.546 61.629 62.100 0.124 0.000 1.031 160 T CB 0.775 69.675 68.868 0.053 0.000 1.001 160 T HN 0.633 nan 8.240 nan 0.000 0.531 161 E N 0.336 120.611 120.200 0.125 0.000 2.160 161 E HA -0.217 3.819 4.350 -0.523 0.000 0.195 161 E C 2.002 178.650 176.600 0.080 0.000 0.991 161 E CA 1.585 58.077 56.400 0.153 0.000 0.810 161 E CB -0.088 29.703 29.700 0.152 0.000 0.742 161 E HN 0.914 nan 8.360 nan 0.000 0.466 162 E N 1.916 122.122 120.200 0.010 0.000 2.038 162 E HA -0.230 3.805 4.350 -0.523 0.000 0.195 162 E C 1.455 178.014 176.600 -0.067 0.000 1.000 162 E CA 2.065 58.433 56.400 -0.054 0.000 0.803 162 E CB -0.177 29.479 29.700 -0.073 0.000 0.750 162 E HN 0.071 nan 8.360 nan 0.000 0.448 163 D N -0.282 120.068 120.400 -0.082 0.000 2.117 163 D HA -0.117 4.209 4.640 -0.523 0.000 0.197 163 D C 2.050 178.291 176.300 -0.098 0.000 0.987 163 D CA 1.481 55.345 54.000 -0.227 0.000 0.829 163 D CB -0.234 40.424 40.800 -0.238 0.000 0.961 163 D HN 0.163 nan 8.370 nan 0.000 0.460 164 V N 0.732 120.744 119.914 0.164 0.000 2.358 164 V HA -0.218 3.588 4.120 -0.523 0.000 0.246 164 V C 2.377 178.655 176.094 0.307 0.000 1.047 164 V CA 1.479 63.968 62.300 0.316 0.000 1.035 164 V CB -0.415 31.598 31.823 0.317 0.000 0.658 164 V HN 0.193 nan 8.190 nan 0.000 0.452 165 K N -0.444 120.096 120.400 0.234 0.000 2.063 165 K HA -0.251 3.754 4.320 -0.523 0.000 0.208 165 K C 2.166 178.881 176.600 0.191 0.000 1.048 165 K CA 2.121 58.507 56.287 0.165 0.000 0.928 165 K CB -0.307 32.050 32.500 -0.238 0.000 0.713 165 K HN 0.427 nan 8.250 nan 0.000 0.442 166 F N 0.592 120.495 119.950 -0.079 0.000 2.075 166 F HA -0.225 3.987 4.527 -0.526 0.000 0.297 166 F C 1.787 177.556 175.800 -0.051 0.000 1.113 166 F CA 1.569 59.476 58.000 -0.156 0.000 1.218 166 F CB -0.460 38.334 39.000 -0.345 0.000 0.984 166 F HN 0.063 nan 8.300 nan 0.000 0.472 167 Y N 0.221 120.602 120.300 0.135 0.000 2.181 167 Y HA -0.241 3.988 4.550 -0.535 0.000 0.288 167 Y C 2.389 178.288 175.900 -0.002 0.000 1.146 167 Y CA 1.046 59.157 58.100 0.019 0.000 1.164 167 Y CB -0.414 38.148 38.460 0.170 0.000 0.982 167 Y HN 0.079 nan 8.280 nan 0.000 0.515 168 L N -0.798 120.603 121.223 0.295 0.000 2.141 168 L HA -0.190 3.836 4.340 -0.523 0.000 0.209 168 L C 2.684 179.824 176.870 0.449 0.000 1.094 168 L CA 0.762 55.803 54.840 0.335 0.000 0.763 168 L CB -0.693 41.593 42.059 0.377 0.000 0.908 168 L HN 0.225 nan 8.230 nan 0.000 0.437 169 A N 0.181 123.163 122.820 0.271 0.000 1.873 169 A HA -0.177 3.829 4.320 -0.523 0.000 0.215 169 A C 2.175 179.786 177.584 0.046 0.000 1.186 169 A CA 1.332 53.432 52.037 0.106 0.000 0.616 169 A CB -0.351 18.477 19.000 -0.287 0.000 0.823 169 A HN 0.412 nan 8.150 nan 0.000 0.442 170 E N -0.596 119.414 120.200 -0.316 0.000 2.110 170 E HA -0.179 3.857 4.350 -0.523 0.000 0.193 170 E C 1.928 178.358 176.600 -0.284 0.000 0.988 170 E CA 1.188 57.161 56.400 -0.713 0.000 0.804 170 E CB -0.277 28.605 29.700 -1.364 0.000 0.745 170 E HN 0.506 nan 8.360 nan 0.000 0.458 171 L N 1.172 122.390 121.223 -0.009 0.000 2.093 171 L HA -0.069 3.957 4.340 -0.523 0.000 0.208 171 L C 2.238 179.279 176.870 0.284 0.000 1.085 171 L CA 1.823 56.767 54.840 0.174 0.000 0.755 171 L CB -0.610 41.620 42.059 0.286 0.000 0.904 171 L HN 0.005 nan 8.230 nan 0.000 0.435 172 A N -0.125 122.950 122.820 0.424 0.000 1.892 172 A HA -0.211 3.795 4.320 -0.523 0.000 0.218 172 A C 2.263 180.014 177.584 0.278 0.000 1.188 172 A CA 2.269 54.544 52.037 0.397 0.000 0.631 172 A CB -0.983 18.220 19.000 0.339 0.000 0.822 172 A HN 0.521 nan 8.150 nan 0.000 0.447 173 L N -0.932 120.479 121.223 0.313 0.000 1.994 173 L HA -0.125 3.901 4.340 -0.523 0.000 0.208 173 L C 2.925 179.903 176.870 0.179 0.000 1.071 173 L CA 1.239 56.296 54.840 0.362 0.000 0.745 173 L CB -1.131 41.317 42.059 0.649 0.000 0.892 173 L HN 0.500 nan 8.230 nan 0.000 0.431 174 G N 0.067 108.957 108.800 0.151 0.000 2.446 174 G HA2 -0.259 3.387 3.960 -0.523 0.000 0.217 174 G HA3 -0.259 3.387 3.960 -0.523 0.000 0.217 174 G C 1.662 176.375 174.900 -0.311 0.000 1.168 174 G CA 0.656 45.640 45.100 -0.194 0.000 0.771 174 G HN 0.197 nan 8.290 nan 0.000 0.551 175 L N 0.137 121.218 121.223 -0.238 0.000 1.989 175 L HA -0.124 3.902 4.340 -0.523 0.000 0.211 175 L C 2.659 179.181 176.870 -0.580 0.000 1.071 175 L CA 1.951 56.501 54.840 -0.484 0.000 0.749 175 L CB -0.365 41.362 42.059 -0.553 0.000 0.890 175 L HN 0.226 nan 8.230 nan 0.000 0.431 176 D N -1.098 119.191 120.400 -0.184 0.000 2.123 176 D HA -0.285 4.041 4.640 -0.523 0.000 0.196 176 D C 2.111 178.402 176.300 -0.015 0.000 0.992 176 D CA 1.367 55.385 54.000 0.030 0.000 0.833 176 D CB -0.084 40.818 40.800 0.170 0.000 0.954 176 D HN 0.384 nan 8.370 nan 0.000 0.455 177 H N 0.043 119.001 119.070 -0.188 0.000 2.321 177 H HA -0.077 4.164 4.556 -0.526 0.000 0.300 177 H C 2.348 177.553 175.328 -0.205 0.000 1.087 177 H CA 1.153 57.086 56.048 -0.192 0.000 1.319 177 H CB -0.170 29.366 29.762 -0.377 0.000 1.379 177 H HN 0.173 nan 8.280 nan 0.000 0.501 178 L N -0.116 120.869 121.223 -0.397 0.000 2.079 178 L HA -0.226 3.799 4.340 -0.523 0.000 0.210 178 L C 2.513 179.274 176.870 -0.182 0.000 1.081 178 L CA 1.428 56.027 54.840 -0.402 0.000 0.752 178 L CB -0.624 41.164 42.059 -0.452 0.000 0.896 178 L HN 0.467 nan 8.230 nan 0.000 0.433 179 H N -1.069 117.903 119.070 -0.162 0.000 2.423 179 H HA -0.132 4.107 4.556 -0.528 0.000 0.297 179 H C 2.566 177.821 175.328 -0.121 0.000 1.075 179 H CA 1.131 57.121 56.048 -0.098 0.000 1.342 179 H CB 0.177 29.928 29.762 -0.018 0.000 1.395 179 H HN 0.427 nan 8.280 nan 0.000 0.530 180 S N 0.811 116.501 115.700 -0.016 0.000 2.402 180 S HA -0.102 4.054 4.470 -0.523 0.000 0.229 180 S C 1.796 176.332 174.600 -0.107 0.000 1.021 180 S CA 0.733 58.897 58.200 -0.059 0.000 0.974 180 S CB -0.286 62.888 63.200 -0.043 0.000 0.800 180 S HN 0.141 nan 8.310 nan 0.000 0.484 181 L N 1.913 123.022 121.223 -0.190 0.000 2.610 181 L HA 0.336 4.362 4.340 -0.523 0.000 0.232 181 L C 1.830 178.651 176.870 -0.083 0.000 1.149 181 L CA 0.855 55.598 54.840 -0.162 0.000 0.872 181 L CB -1.154 40.761 42.059 -0.239 0.000 0.992 181 L HN 0.631 nan 8.230 nan 0.000 0.447 182 G N -0.323 108.442 108.800 -0.059 0.000 2.160 182 G HA2 -0.268 3.378 3.960 -0.523 0.000 0.244 182 G HA3 -0.268 3.378 3.960 -0.523 0.000 0.244 182 G C 0.297 175.194 174.900 -0.006 0.000 1.022 182 G CA 0.073 45.153 45.100 -0.033 0.000 0.741 182 G HN 0.298 nan 8.290 nan 0.000 0.508 183 I N 0.364 120.940 120.570 0.010 0.000 2.437 183 I HA 0.525 4.381 4.170 -0.523 0.000 0.298 183 I C 0.532 176.725 176.117 0.127 0.000 0.984 183 I CA -1.061 60.268 61.300 0.049 0.000 1.214 183 I CB 1.611 39.627 38.000 0.027 0.000 1.365 183 I HN -0.047 nan 8.210 nan 0.000 0.469 184 I N 5.770 126.408 120.570 0.113 0.000 2.382 184 I HA 0.158 4.014 4.170 -0.523 0.000 0.285 184 I C -0.411 175.838 176.117 0.220 0.000 1.007 184 I CA -0.543 60.843 61.300 0.143 0.000 1.142 184 I CB 0.982 38.953 38.000 -0.049 0.000 1.289 184 I HN 0.569 nan 8.210 nan 0.000 0.453 185 Y N 7.275 127.639 120.300 0.107 0.000 2.604 185 Y HA -0.003 4.229 4.550 -0.529 0.000 0.341 185 Y C 1.918 177.904 175.900 0.143 0.000 1.249 185 Y CA -0.420 57.742 58.100 0.102 0.000 1.926 185 Y CB 0.034 38.511 38.460 0.028 0.000 1.941 185 Y HN 0.625 nan 8.280 nan 0.000 0.426 186 R N -0.332 120.294 120.500 0.210 0.000 2.105 186 R HA -0.194 3.832 4.340 -0.523 0.000 0.239 186 R C -0.178 176.155 176.300 0.054 0.000 1.135 186 R CA 2.208 58.437 56.100 0.216 0.000 0.967 186 R CB -0.287 30.159 30.300 0.243 0.000 0.861 186 R HN 0.441 nan 8.270 nan 0.000 0.442 187 D N 1.132 121.469 120.400 -0.104 0.000 3.060 187 D HA 0.147 4.473 4.640 -0.523 0.000 0.245 187 D C -0.611 175.366 176.300 -0.538 0.000 1.274 187 D CA -0.105 53.767 54.000 -0.213 0.000 0.864 187 D CB 0.429 41.180 40.800 -0.083 0.000 1.073 187 D HN 0.163 nan 8.370 nan 0.000 0.473 188 L N 2.174 123.063 121.223 -0.556 0.000 2.361 188 L HA 0.272 4.298 4.340 -0.523 0.000 0.278 188 L C -0.209 176.429 176.870 -0.387 0.000 1.113 188 L CA 0.231 54.738 54.840 -0.557 0.000 0.849 188 L CB -0.114 41.842 42.059 -0.172 0.000 1.155 188 L HN 0.156 nan 8.230 nan 0.000 0.452 189 K N 3.438 123.584 120.400 -0.423 0.000 2.685 189 K HA 0.323 4.329 4.320 -0.523 0.000 0.290 189 K C -2.775 173.668 176.600 -0.262 0.000 1.018 189 K CA -1.283 54.599 56.287 -0.675 0.000 0.860 189 K CB 0.844 32.781 32.500 -0.940 0.000 1.498 189 K HN 0.040 nan 8.250 nan 0.000 0.390 190 P HA -0.211 nan 4.420 nan 0.000 0.218 190 P C 0.431 177.769 177.300 0.064 0.000 1.146 190 P CA 1.528 64.658 63.100 0.050 0.000 0.813 190 P CB 0.190 31.993 31.700 0.170 0.000 0.778 191 E N -0.263 119.925 120.200 -0.019 0.000 2.204 191 E HA -0.099 3.937 4.350 -0.523 0.000 0.195 191 E C 1.341 177.922 176.600 -0.031 0.000 0.990 191 E CA 0.813 57.186 56.400 -0.046 0.000 0.821 191 E CB -0.597 28.970 29.700 -0.222 0.000 0.750 191 E HN 0.287 nan 8.360 nan 0.000 0.477 192 N N 0.033 118.706 118.700 -0.045 0.000 2.235 192 N HA 0.149 4.575 4.740 -0.523 0.000 0.209 192 N C -0.601 174.979 175.510 0.116 0.000 1.122 192 N CA 0.182 53.240 53.050 0.014 0.000 0.845 192 N CB 0.702 39.167 38.487 -0.036 0.000 1.004 192 N HN 0.145 nan 8.380 nan 0.000 0.499 193 I N 1.657 122.278 120.570 0.085 0.000 2.354 193 I HA 0.273 4.129 4.170 -0.523 0.000 0.286 193 I C -0.171 175.984 176.117 0.065 0.000 1.007 193 I CA -0.465 60.894 61.300 0.098 0.000 1.167 193 I CB 1.215 39.257 38.000 0.069 0.000 1.320 193 I HN -0.291 nan 8.210 nan 0.000 0.458 194 L N 6.384 127.656 121.223 0.082 0.000 2.387 194 L HA 0.600 4.626 4.340 -0.523 0.000 0.266 194 L C -0.430 176.484 176.870 0.073 0.000 1.059 194 L CA -0.814 54.066 54.840 0.067 0.000 0.801 194 L CB 1.294 43.394 42.059 0.069 0.000 1.223 194 L HN 0.408 nan 8.230 nan 0.000 0.456 195 L N 0.581 121.843 121.223 0.064 0.000 2.362 195 L HA 0.382 4.407 4.340 -0.523 0.000 0.271 195 L C -0.798 176.109 176.870 0.062 0.000 1.002 195 L CA -0.889 54.011 54.840 0.101 0.000 0.818 195 L CB 2.040 44.173 42.059 0.123 0.000 1.298 195 L HN 0.649 nan 8.230 nan 0.000 0.420 196 D N -0.101 120.357 120.400 0.097 0.000 2.511 196 D HA 0.035 4.361 4.640 -0.523 0.000 0.276 196 D C 0.752 177.060 176.300 0.015 0.000 1.220 196 D CA -0.575 53.445 54.000 0.033 0.000 1.077 196 D CB 0.596 41.444 40.800 0.081 0.000 1.126 196 D HN 0.587 nan 8.370 nan 0.000 0.583 197 E N -0.801 119.389 120.200 -0.016 0.000 2.153 197 E HA -0.212 3.824 4.350 -0.523 0.000 0.194 197 E C 1.458 178.049 176.600 -0.015 0.000 0.988 197 E CA 1.108 57.491 56.400 -0.029 0.000 0.811 197 E CB 0.035 29.716 29.700 -0.031 0.000 0.746 197 E HN 0.514 nan 8.360 nan 0.000 0.466 198 E N -1.310 118.921 120.200 0.051 0.000 2.208 198 E HA -0.012 4.024 4.350 -0.523 0.000 0.193 198 E C 1.196 177.792 176.600 -0.007 0.000 0.988 198 E CA 0.585 57.027 56.400 0.069 0.000 0.828 198 E CB 0.235 30.090 29.700 0.258 0.000 0.763 198 E HN 0.457 nan 8.360 nan 0.000 0.478 199 G N 0.607 109.436 108.800 0.048 0.000 2.184 199 G HA2 -0.197 3.449 3.960 -0.523 0.000 0.206 199 G HA3 -0.197 3.449 3.960 -0.523 0.000 0.206 199 G C -0.182 174.833 174.900 0.192 0.000 0.995 199 G CA -0.159 44.975 45.100 0.057 0.000 0.651 199 G HN 0.293 nan 8.290 nan 0.000 0.511 200 H N 0.575 119.825 119.070 0.300 0.000 2.607 200 H HA 0.613 4.854 4.556 -0.525 0.000 0.367 200 H C 1.365 176.884 175.328 0.319 0.000 1.181 200 H CA 0.618 56.910 56.048 0.407 0.000 1.402 200 H CB 1.012 31.009 29.762 0.391 0.000 1.474 200 H HN 0.617 nan 8.280 nan 0.000 0.596 201 I N -0.785 120.029 120.570 0.407 0.000 2.783 201 I HA 0.556 4.412 4.170 -0.523 0.000 0.312 201 I C -0.660 175.638 176.117 0.301 0.000 0.988 201 I CA -0.903 60.548 61.300 0.253 0.000 1.182 201 I CB 1.413 39.491 38.000 0.130 0.000 1.368 201 I HN 0.405 nan 8.210 nan 0.000 0.511 202 K N 4.411 124.939 120.400 0.213 0.000 2.588 202 K HA 0.503 4.509 4.320 -0.523 0.000 0.250 202 K C -1.532 175.169 176.600 0.169 0.000 0.972 202 K CA -0.494 55.919 56.287 0.210 0.000 0.821 202 K CB 1.883 34.490 32.500 0.178 0.000 1.249 202 K HN 0.649 nan 8.250 nan 0.000 0.442 203 L N 2.346 123.654 121.223 0.142 0.000 2.380 203 L HA 0.380 4.406 4.340 -0.523 0.000 0.273 203 L C 0.569 177.597 176.870 0.263 0.000 1.138 203 L CA -0.016 54.908 54.840 0.141 0.000 0.832 203 L CB 1.355 43.326 42.059 -0.147 0.000 1.124 203 L HN 0.636 nan 8.230 nan 0.000 0.454 204 T N -0.145 114.609 114.554 0.333 0.000 2.864 204 T HA 0.250 4.286 4.350 -0.523 0.000 0.289 204 T C -0.665 174.129 174.700 0.157 0.000 1.082 204 T CA -0.428 61.810 62.100 0.229 0.000 1.009 204 T CB 1.103 70.007 68.868 0.059 0.000 1.234 204 T HN 0.711 nan 8.240 nan 0.000 0.526 205 D N 1.164 121.371 120.400 -0.321 0.000 2.697 205 D HA -0.130 4.196 4.640 -0.523 0.000 0.238 205 D C -0.232 176.005 176.300 -0.105 0.000 1.152 205 D CA 1.309 54.933 54.000 -0.627 0.000 0.666 205 D CB -1.260 39.082 40.800 -0.764 0.000 1.037 205 D HN 0.441 nan 8.370 nan 0.000 0.423 206 F N -2.589 117.410 119.950 0.081 0.000 2.747 206 F HA 0.803 5.016 4.527 -0.524 0.000 0.376 206 F C 1.819 177.683 175.800 0.107 0.000 1.256 206 F CA 0.155 58.267 58.000 0.187 0.000 1.121 206 F CB 0.163 39.121 39.000 -0.070 0.000 1.654 206 F HN -0.007 nan 8.300 nan 0.000 0.491 207 G N 0.000 109.099 108.800 0.497 0.000 2.475 207 G HA2 -0.197 3.449 3.960 -0.523 0.000 0.209 207 G HA3 -0.197 3.449 3.960 -0.523 0.000 0.209 207 G C -0.125 174.878 174.900 0.171 0.000 1.127 207 G CA -0.146 45.125 45.100 0.285 0.000 0.681 207 G HN 0.714 nan 8.290 nan 0.000 0.517 208 L N 2.103 123.417 121.223 0.151 0.000 2.540 208 L HA 0.288 4.314 4.340 -0.523 0.000 0.276 208 L C 1.481 178.387 176.870 0.061 0.000 1.212 208 L CA 0.726 55.621 54.840 0.091 0.000 0.893 208 L CB 1.227 43.334 42.059 0.081 0.000 1.138 208 L HN 0.350 nan 8.230 nan 0.000 0.491 209 S N 1.461 117.179 115.700 0.029 0.000 2.545 209 S HA 0.028 4.184 4.470 -0.523 0.000 0.232 209 S C 0.690 175.275 174.600 -0.024 0.000 1.070 209 S CA 0.178 58.381 58.200 0.005 0.000 0.923 209 S CB 0.267 63.473 63.200 0.009 0.000 0.806 209 S HN 0.501 nan 8.310 nan 0.000 0.506 210 K N 2.852 123.243 120.400 -0.015 0.000 2.356 210 K HA 0.171 4.177 4.320 -0.523 0.000 0.243 210 K C -0.466 176.120 176.600 -0.023 0.000 1.072 210 K CA -0.261 56.013 56.287 -0.021 0.000 1.014 210 K CB 0.350 32.844 32.500 -0.009 0.000 1.523 210 K HN 0.035 nan 8.250 nan 0.000 0.455 225 T N 1.435 116.009 114.554 0.033 0.000 2.754 225 T HA 0.183 4.219 4.350 -0.523 0.000 0.282 225 T C 1.720 176.496 174.700 0.126 0.000 0.923 225 T CA 0.487 62.628 62.100 0.069 0.000 1.164 225 T CB 1.238 70.140 68.868 0.058 0.000 0.873 225 T HN 0.933 nan 8.240 nan 0.000 0.537 226 V N 3.730 123.698 119.914 0.091 0.000 2.332 226 V HA -0.195 3.611 4.120 -0.523 0.000 0.248 226 V C 2.111 178.278 176.094 0.121 0.000 1.055 226 V CA 2.007 64.353 62.300 0.077 0.000 1.038 226 V CB -0.325 31.521 31.823 0.039 0.000 0.651 226 V HN 0.829 nan 8.190 nan 0.000 0.450 227 E N -0.759 119.537 120.200 0.160 0.000 2.267 227 E HA -0.200 3.836 4.350 -0.523 0.000 0.197 227 E C 1.581 178.250 176.600 0.114 0.000 0.998 227 E CA 1.567 58.054 56.400 0.145 0.000 0.830 227 E CB -0.274 29.512 29.700 0.143 0.000 0.751 227 E HN 0.870 nan 8.360 nan 0.000 0.491 228 Y N -0.888 119.511 120.300 0.165 0.000 2.458 228 Y HA 0.270 4.506 4.550 -0.524 0.000 0.256 228 Y C 0.421 176.472 175.900 0.252 0.000 1.159 228 Y CA -0.190 58.045 58.100 0.225 0.000 1.261 228 Y CB 0.259 38.804 38.460 0.142 0.000 1.119 228 Y HN -0.057 nan 8.280 nan 0.000 0.524 229 M N 0.705 120.439 119.600 0.223 0.000 2.200 229 M HA 0.312 4.478 4.480 -0.523 0.000 0.355 229 M C 0.531 176.717 176.300 -0.189 0.000 1.283 229 M CA -0.336 54.983 55.300 0.030 0.000 1.124 229 M CB 0.667 33.231 32.600 -0.060 0.000 1.625 229 M HN 0.161 nan 8.290 nan 0.000 0.463 230 A N 6.053 128.630 122.820 -0.404 0.000 2.366 230 A HA 0.330 4.336 4.320 -0.523 0.000 0.249 230 A C -1.511 175.565 177.584 -0.847 0.000 1.084 230 A CA -1.249 50.145 52.037 -1.070 0.000 0.794 230 A CB -0.364 18.306 19.000 -0.549 0.000 1.034 230 A HN 0.671 nan 8.150 nan 0.000 0.491 231 P HA -0.217 nan 4.420 nan 0.000 0.216 231 P C 1.000 178.063 177.300 -0.395 0.000 1.150 231 P CA 1.651 64.369 63.100 -0.636 0.000 0.837 231 P CB 0.019 31.331 31.700 -0.647 0.000 0.786 232 E N 0.299 120.287 120.200 -0.353 0.000 2.204 232 E HA -0.074 3.962 4.350 -0.523 0.000 0.194 232 E C 1.918 178.392 176.600 -0.210 0.000 0.989 232 E CA 0.963 57.230 56.400 -0.222 0.000 0.824 232 E CB -1.355 28.248 29.700 -0.161 0.000 0.756 232 E HN 0.128 nan 8.360 nan 0.000 0.477 233 V N 1.365 121.108 119.914 -0.284 0.000 2.488 233 V HA -0.152 3.654 4.120 -0.523 0.000 0.246 233 V C 2.636 178.608 176.094 -0.204 0.000 1.046 233 V CA 1.081 63.215 62.300 -0.277 0.000 1.053 233 V CB -0.066 31.505 31.823 -0.420 0.000 0.679 233 V HN 0.093 nan 8.190 nan 0.000 0.458 234 V N 0.659 120.438 119.914 -0.224 0.000 2.343 234 V HA -0.208 3.598 4.120 -0.523 0.000 0.247 234 V C 2.057 178.070 176.094 -0.136 0.000 1.051 234 V CA 1.972 64.169 62.300 -0.171 0.000 1.036 234 V CB -0.708 30.996 31.823 -0.198 0.000 0.654 234 V HN 0.553 nan 8.190 nan 0.000 0.451 235 N N -0.181 118.431 118.700 -0.147 0.000 2.461 235 N HA 0.046 4.472 4.740 -0.523 0.000 0.188 235 N C 0.654 176.113 175.510 -0.085 0.000 1.134 235 N CA 0.111 53.095 53.050 -0.110 0.000 0.878 235 N CB -0.103 38.316 38.487 -0.113 0.000 0.972 235 N HN 0.417 nan 8.380 nan 0.000 0.456 236 R N 0.048 120.494 120.500 -0.089 0.000 3.525 236 R HA -0.209 3.817 4.340 -0.523 0.000 0.276 236 R C -0.023 176.251 176.300 -0.044 0.000 1.116 236 R CA 0.458 56.524 56.100 -0.057 0.000 0.745 236 R CB -2.011 28.265 30.300 -0.040 0.000 1.185 236 R HN 0.466 nan 8.270 nan 0.000 0.454 237 Q N -0.297 119.469 119.800 -0.057 0.000 2.320 237 Q HA 0.237 4.263 4.340 -0.523 0.000 0.201 237 Q C 1.012 176.997 176.000 -0.025 0.000 0.910 237 Q CA 0.467 56.245 55.803 -0.043 0.000 0.946 237 Q CB 1.308 30.012 28.738 -0.057 0.000 1.062 237 Q HN 0.585 nan 8.270 nan 0.000 0.503 238 G N 0.304 109.097 108.800 -0.012 0.000 2.369 238 G HA2 0.012 3.658 3.960 -0.523 0.000 0.293 238 G HA3 0.012 3.658 3.960 -0.523 0.000 0.293 238 G C -1.732 173.215 174.900 0.080 0.000 1.301 238 G CA -0.991 44.126 45.100 0.028 0.000 0.913 238 G HN 0.295 nan 8.290 nan 0.000 0.540 239 H N -0.255 118.802 119.070 -0.022 0.000 3.068 239 H HA 0.476 4.717 4.556 -0.525 0.000 0.231 239 H C 0.503 175.833 175.328 0.003 0.000 1.339 239 H CA 0.186 56.225 56.048 -0.016 0.000 1.433 239 H CB -0.196 29.563 29.762 -0.005 0.000 2.168 239 H HN 0.894 nan 8.280 nan 0.000 0.623 240 S N 0.336 116.133 115.700 0.161 0.000 2.566 240 S HA 0.030 4.186 4.470 -0.523 0.000 0.277 240 S C 1.763 176.406 174.600 0.072 0.000 1.150 240 S CA -0.014 58.248 58.200 0.103 0.000 1.032 240 S CB 0.340 63.586 63.200 0.076 0.000 1.157 240 S HN 0.704 nan 8.310 nan 0.000 0.507 241 H N -0.303 118.706 119.070 -0.101 0.000 2.421 241 H HA 0.022 4.264 4.556 -0.524 0.000 0.298 241 H C 1.911 177.197 175.328 -0.070 0.000 1.087 241 H CA 1.572 57.420 56.048 -0.334 0.000 1.330 241 H CB -1.345 28.004 29.762 -0.689 0.000 1.388 241 H HN 0.449 nan 8.280 nan 0.000 0.526 242 S N 1.159 116.596 115.700 -0.439 0.000 2.387 242 S HA -0.134 4.021 4.470 -0.523 0.000 0.230 242 S C 2.533 177.212 174.600 0.131 0.000 1.035 242 S CA 1.343 59.499 58.200 -0.073 0.000 1.014 242 S CB -0.493 62.616 63.200 -0.151 0.000 0.836 242 S HN 0.738 nan 8.310 nan 0.000 0.466 243 A N 1.889 124.764 122.820 0.091 0.000 1.917 243 A HA -0.214 3.792 4.320 -0.523 0.000 0.219 243 A C 1.824 179.547 177.584 0.232 0.000 1.182 243 A CA 1.954 54.070 52.037 0.132 0.000 0.633 243 A CB -0.735 18.326 19.000 0.100 0.000 0.819 243 A HN 0.387 nan 8.150 nan 0.000 0.448 244 D N -1.280 119.225 120.400 0.176 0.000 2.144 244 D HA -0.158 4.167 4.640 -0.523 0.000 0.199 244 D C 1.671 178.021 176.300 0.083 0.000 0.984 244 D CA 1.022 55.090 54.000 0.114 0.000 0.834 244 D CB -0.419 40.411 40.800 0.052 0.000 0.955 244 D HN 0.785 nan 8.370 nan 0.000 0.465 245 W N 0.453 121.932 121.300 0.298 0.000 2.425 245 W HA -0.073 4.254 4.660 -0.554 0.000 0.277 245 W C 2.325 179.002 176.519 0.264 0.000 1.231 245 W CA -0.253 57.224 57.345 0.218 0.000 1.248 245 W CB -0.261 29.257 29.460 0.097 0.000 1.117 245 W HN 0.094 nan 8.180 nan 0.000 0.568 246 W N 0.989 122.467 121.300 0.297 0.000 2.379 246 W HA -0.167 4.219 4.660 -0.456 0.000 0.307 246 W C 1.809 178.489 176.519 0.269 0.000 1.200 246 W CA 1.988 59.474 57.345 0.234 0.000 1.297 246 W CB -0.914 28.667 29.460 0.201 0.000 1.140 246 W HN -0.278 nan 8.180 nan 0.000 0.507 247 S N 0.253 116.294 115.700 0.568 0.000 2.400 247 S HA -0.271 3.885 4.470 -0.523 0.000 0.232 247 S C 1.491 176.330 174.600 0.399 0.000 1.025 247 S CA 1.690 60.189 58.200 0.500 0.000 0.993 247 S CB -1.034 62.449 63.200 0.472 0.000 0.808 247 S HN 0.451 nan 8.310 nan 0.000 0.478 248 Y N 2.350 122.787 120.300 0.227 0.000 2.224 248 Y HA -0.076 4.138 4.550 -0.560 0.000 0.289 248 Y C 2.353 178.318 175.900 0.108 0.000 1.146 248 Y CA 1.303 59.534 58.100 0.218 0.000 1.182 248 Y CB -0.857 37.799 38.460 0.326 0.000 0.983 248 Y HN 0.226 nan 8.280 nan 0.000 0.524 249 G N -0.550 108.295 108.800 0.076 0.000 2.418 249 G HA2 -0.229 3.417 3.960 -0.523 0.000 0.217 249 G HA3 -0.229 3.417 3.960 -0.523 0.000 0.217 249 G C 1.665 176.449 174.900 -0.193 0.000 1.158 249 G CA 1.299 46.147 45.100 -0.420 0.000 0.771 249 G HN 0.359 nan 8.290 nan 0.000 0.545 250 V N 0.847 120.760 119.914 -0.001 0.000 2.343 250 V HA -0.146 3.660 4.120 -0.523 0.000 0.247 250 V C 2.682 178.797 176.094 0.035 0.000 1.051 250 V CA 1.657 63.966 62.300 0.015 0.000 1.036 250 V CB -0.511 31.101 31.823 -0.353 0.000 0.654 250 V HN 0.370 nan 8.190 nan 0.000 0.451 251 L N -0.213 121.121 121.223 0.186 0.000 2.042 251 L HA -0.211 3.815 4.340 -0.523 0.000 0.210 251 L C 2.347 179.279 176.870 0.102 0.000 1.076 251 L CA 2.392 57.395 54.840 0.272 0.000 0.749 251 L CB -0.611 41.592 42.059 0.240 0.000 0.893 251 L HN 0.347 nan 8.230 nan 0.000 0.432 252 M N -1.820 117.770 119.600 -0.017 0.000 2.080 252 M HA -0.271 3.895 4.480 -0.523 0.000 0.260 252 M C 2.277 178.578 176.300 0.000 0.000 1.068 252 M CA 2.249 57.511 55.300 -0.063 0.000 1.109 252 M CB -0.363 32.118 32.600 -0.199 0.000 1.342 252 M HN 0.346 nan 8.290 nan 0.000 0.405 253 F N 0.952 120.853 119.950 -0.082 0.000 2.102 253 F HA -0.257 3.925 4.527 -0.576 0.000 0.298 253 F C 2.391 178.147 175.800 -0.072 0.000 1.105 253 F CA 2.420 60.375 58.000 -0.074 0.000 1.239 253 F CB -0.348 38.627 39.000 -0.041 0.000 0.991 253 F HN 0.305 nan 8.300 nan 0.000 0.474 254 E N -0.111 120.208 120.200 0.198 0.000 2.110 254 E HA -0.250 3.785 4.350 -0.523 0.000 0.193 254 E C 2.215 178.775 176.600 -0.066 0.000 0.988 254 E CA 1.628 58.085 56.400 0.096 0.000 0.804 254 E CB -0.154 29.638 29.700 0.153 0.000 0.745 254 E HN 0.475 nan 8.360 nan 0.000 0.458 255 M N 0.064 119.622 119.600 -0.070 0.000 2.175 255 M HA -0.113 4.053 4.480 -0.523 0.000 0.264 255 M C 2.225 178.432 176.300 -0.155 0.000 1.063 255 M CA 1.032 56.212 55.300 -0.200 0.000 1.119 255 M CB -0.024 32.591 32.600 0.025 0.000 1.377 255 M HN 0.204 nan 8.290 nan 0.000 0.415 256 L N -0.564 120.600 121.223 -0.099 0.000 2.240 256 L HA -0.089 3.937 4.340 -0.523 0.000 0.211 256 L C 2.463 179.310 176.870 -0.037 0.000 1.106 256 L CA 1.415 56.215 54.840 -0.067 0.000 0.793 256 L CB -0.457 41.509 42.059 -0.155 0.000 0.927 256 L HN 0.438 nan 8.230 nan 0.000 0.446 257 T N -5.716 108.728 114.554 -0.183 0.000 2.971 257 T HA 0.274 4.310 4.350 -0.523 0.000 0.252 257 T C 1.451 176.109 174.700 -0.069 0.000 1.022 257 T CA 0.525 62.581 62.100 -0.072 0.000 0.980 257 T CB 1.024 69.650 68.868 -0.404 0.000 1.044 257 T HN 0.334 nan 8.240 nan 0.000 0.501 258 G N 0.810 109.538 108.800 -0.121 0.000 2.205 258 G HA2 -0.224 3.422 3.960 -0.523 0.000 0.261 258 G HA3 -0.224 3.422 3.960 -0.523 0.000 0.261 258 G C 0.173 175.045 174.900 -0.047 0.000 0.980 258 G CA 0.229 45.258 45.100 -0.119 0.000 0.632 258 G HN 0.833 nan 8.290 nan 0.000 0.533 259 S N -0.672 115.033 115.700 0.008 0.000 2.634 259 S HA 0.784 4.940 4.470 -0.523 0.000 0.296 259 S C -0.048 174.676 174.600 0.208 0.000 1.104 259 S CA -0.765 57.491 58.200 0.092 0.000 0.920 259 S CB 1.936 65.201 63.200 0.110 0.000 1.111 259 S HN 0.425 nan 8.310 nan 0.000 0.493 260 L N 3.205 124.498 121.223 0.117 0.000 2.350 260 L HA 0.338 4.364 4.340 -0.523 0.000 0.275 260 L C -1.129 175.600 176.870 -0.235 0.000 1.099 260 L CA -1.730 53.113 54.840 0.004 0.000 0.808 260 L CB 0.884 42.931 42.059 -0.020 0.000 1.149 260 L HN 0.509 nan 8.230 nan 0.000 0.442 261 P HA -0.130 nan 4.420 nan 0.000 0.217 261 P C -0.098 176.415 177.300 -1.311 0.000 1.151 261 P CA 1.297 63.392 63.100 -1.675 0.000 0.828 261 P CB 0.179 30.409 31.700 -2.450 0.000 0.788 262 F N 0.268 119.994 119.950 -0.373 0.000 2.500 262 F HA 0.457 4.668 4.527 -0.527 0.000 0.349 262 F C 0.461 176.191 175.800 -0.118 0.000 1.127 262 F CA -0.723 57.149 58.000 -0.214 0.000 0.998 262 F CB 1.640 40.541 39.000 -0.166 0.000 1.237 262 F HN -0.275 nan 8.300 nan 0.000 0.439 263 Q N 2.246 122.073 119.800 0.045 0.000 2.274 263 Q HA 0.543 4.569 4.340 -0.523 0.000 0.268 263 Q C -0.207 175.814 176.000 0.035 0.000 1.015 263 Q CA -0.409 55.416 55.803 0.037 0.000 0.775 263 Q CB 2.696 31.442 28.738 0.014 0.000 1.256 263 Q HN 0.876 nan 8.270 nan 0.000 0.442 264 G N 1.081 109.903 108.800 0.036 0.000 2.887 264 G HA2 0.373 4.019 3.960 -0.523 0.000 0.277 264 G HA3 0.373 4.019 3.960 -0.523 0.000 0.277 264 G C 0.256 175.168 174.900 0.021 0.000 1.346 264 G CA -0.332 44.782 45.100 0.025 0.000 1.058 264 G HN 0.354 nan 8.290 nan 0.000 0.535 265 K N -0.177 120.232 120.400 0.015 0.000 2.366 265 K HA 0.155 4.161 4.320 -0.523 0.000 0.198 265 K C 0.379 176.988 176.600 0.014 0.000 1.044 265 K CA 0.850 57.146 56.287 0.014 0.000 0.973 265 K CB 0.199 32.705 32.500 0.010 0.000 0.767 265 K HN 0.694 nan 8.250 nan 0.000 0.475 266 D N -2.923 117.484 120.400 0.013 0.000 2.643 266 D HA 0.133 4.459 4.640 -0.523 0.000 0.283 266 D C 0.264 176.571 176.300 0.010 0.000 1.242 266 D CA -0.653 53.353 54.000 0.011 0.000 0.863 266 D CB 0.642 41.445 40.800 0.005 0.000 1.382 266 D HN -0.247 nan 8.370 nan 0.000 0.444 267 R N -0.073 120.432 120.500 0.008 0.000 2.096 267 R HA -0.171 3.855 4.340 -0.523 0.000 0.240 267 R C 1.758 178.055 176.300 -0.005 0.000 1.139 267 R CA 1.627 57.730 56.100 0.005 0.000 0.952 267 R CB -0.332 29.969 30.300 0.001 0.000 0.854 267 R HN 0.288 nan 8.270 nan 0.000 0.436 268 K N 0.847 121.242 120.400 -0.009 0.000 2.001 268 K HA -0.209 3.797 4.320 -0.523 0.000 0.214 268 K C 1.939 178.528 176.600 -0.018 0.000 1.050 268 K CA 1.750 58.027 56.287 -0.016 0.000 0.934 268 K CB -0.347 32.144 32.500 -0.014 0.000 0.718 268 K HN 0.246 nan 8.250 nan 0.000 0.443 269 E N -0.488 119.707 120.200 -0.009 0.000 2.110 269 E HA -0.163 3.873 4.350 -0.523 0.000 0.193 269 E C 1.497 178.095 176.600 -0.004 0.000 0.988 269 E CA 1.505 57.901 56.400 -0.007 0.000 0.804 269 E CB 0.067 29.768 29.700 0.002 0.000 0.745 269 E HN 0.285 nan 8.360 nan 0.000 0.458 270 T N 0.767 115.324 114.554 0.005 0.000 2.708 270 T HA -0.152 3.884 4.350 -0.523 0.000 0.266 270 T C 1.827 176.517 174.700 -0.016 0.000 1.037 270 T CA 1.527 63.638 62.100 0.018 0.000 1.146 270 T CB -0.131 68.757 68.868 0.034 0.000 0.865 270 T HN 0.220 nan 8.240 nan 0.000 0.435 271 M N 1.350 120.928 119.600 -0.037 0.000 2.117 271 M HA -0.116 4.050 4.480 -0.523 0.000 0.262 271 M C 2.775 179.013 176.300 -0.104 0.000 1.065 271 M CA 1.819 57.072 55.300 -0.078 0.000 1.114 271 M CB -0.859 31.700 32.600 -0.069 0.000 1.361 271 M HN 0.434 nan 8.290 nan 0.000 0.408 272 T N -0.640 113.870 114.554 -0.073 0.000 2.821 272 T HA -0.079 3.957 4.350 -0.523 0.000 0.267 272 T C 1.732 176.378 174.700 -0.090 0.000 1.046 272 T CA 0.983 63.037 62.100 -0.076 0.000 1.139 272 T CB -0.677 68.163 68.868 -0.047 0.000 0.871 272 T HN 0.351 nan 8.240 nan 0.000 0.454 273 L N 0.072 121.257 121.223 -0.064 0.000 2.093 273 L HA 0.081 4.107 4.340 -0.523 0.000 0.208 273 L C 2.793 179.520 176.870 -0.238 0.000 1.085 273 L CA 1.133 55.948 54.840 -0.042 0.000 0.755 273 L CB -0.560 41.547 42.059 0.080 0.000 0.904 273 L HN 0.253 nan 8.230 nan 0.000 0.435 274 I N -0.690 119.678 120.570 -0.338 0.000 2.226 274 I HA -0.308 3.548 4.170 -0.523 0.000 0.245 274 I C 2.347 178.147 176.117 -0.527 0.000 1.100 274 I CA 0.975 61.881 61.300 -0.656 0.000 1.374 274 I CB -0.185 37.573 38.000 -0.403 0.000 1.057 274 I HN 0.193 nan 8.210 nan 0.000 0.413 275 L N 0.733 121.760 121.223 -0.326 0.000 2.046 275 L HA -0.208 3.818 4.340 -0.523 0.000 0.208 275 L C 2.350 179.107 176.870 -0.188 0.000 1.077 275 L CA 1.838 56.529 54.840 -0.249 0.000 0.747 275 L CB -1.026 40.929 42.059 -0.173 0.000 0.896 275 L HN 0.208 nan 8.230 nan 0.000 0.432 276 K N -0.618 119.689 120.400 -0.155 0.000 2.217 276 K HA 0.096 4.102 4.320 -0.523 0.000 0.202 276 K C 1.124 177.682 176.600 -0.069 0.000 1.051 276 K CA 0.751 56.987 56.287 -0.084 0.000 0.952 276 K CB -0.160 32.313 32.500 -0.045 0.000 0.736 276 K HN 0.261 nan 8.250 nan 0.000 0.453 277 A N 2.217 124.937 122.820 -0.166 0.000 2.783 277 A HA -0.233 3.773 4.320 -0.523 0.000 0.292 277 A C -0.266 177.413 177.584 0.158 0.000 1.495 277 A CA 1.165 53.151 52.037 -0.085 0.000 0.787 277 A CB -2.161 16.874 19.000 0.059 0.000 1.017 277 A HN 0.495 nan 8.150 nan 0.000 0.516 278 K N -0.456 120.046 120.400 0.170 0.000 2.310 278 K HA 0.606 4.612 4.320 -0.523 0.000 0.290 278 K C -0.569 176.121 176.600 0.150 0.000 1.077 278 K CA -0.600 55.766 56.287 0.132 0.000 0.922 278 K CB 1.084 33.630 32.500 0.077 0.000 1.057 278 K HN 0.491 nan 8.250 nan 0.000 0.479 279 L N 2.272 123.523 121.223 0.047 0.000 2.406 279 L HA 0.440 4.466 4.340 -0.523 0.000 0.272 279 L C -0.528 176.289 176.870 -0.088 0.000 0.980 279 L CA -0.084 54.680 54.840 -0.127 0.000 0.831 279 L CB 1.889 43.773 42.059 -0.292 0.000 1.253 279 L HN 0.814 nan 8.230 nan 0.000 0.406 280 G N 4.222 112.965 108.800 -0.094 0.000 2.339 280 G HA2 0.439 4.085 3.960 -0.523 0.000 0.287 280 G HA3 0.439 4.085 3.960 -0.523 0.000 0.287 280 G C -0.462 174.441 174.900 0.005 0.000 1.163 280 G CA -0.523 44.559 45.100 -0.030 0.000 0.872 280 G HN 0.572 nan 8.290 nan 0.000 0.464 281 M N 3.848 123.452 119.600 0.006 0.000 2.077 281 M HA 0.340 4.505 4.480 -0.523 0.000 0.348 281 M C -2.114 174.144 176.300 -0.070 0.000 1.252 281 M CA -2.612 52.687 55.300 -0.002 0.000 1.096 281 M CB 0.953 33.544 32.600 -0.015 0.000 1.568 281 M HN 0.155 nan 8.290 nan 0.000 0.456 282 P HA -0.010 nan 4.420 nan 0.000 0.262 282 P C 0.065 177.187 177.300 -0.296 0.000 1.182 282 P CA 0.019 62.976 63.100 -0.238 0.000 0.761 282 P CB 0.541 31.946 31.700 -0.491 0.000 0.795 283 Q N 1.984 121.721 119.800 -0.105 0.000 2.364 283 Q HA -0.107 3.919 4.340 -0.523 0.000 0.207 283 Q C 1.424 177.406 176.000 -0.030 0.000 0.970 283 Q CA 1.280 57.053 55.803 -0.052 0.000 0.888 283 Q CB -0.463 28.289 28.738 0.024 0.000 0.951 283 Q HN 0.690 nan 8.270 nan 0.000 0.469 284 F N -1.419 118.507 119.950 -0.041 0.000 2.780 284 F HA 0.207 4.431 4.527 -0.506 0.000 0.299 284 F C 0.529 176.305 175.800 -0.039 0.000 1.146 284 F CA -0.366 57.611 58.000 -0.038 0.000 1.428 284 F CB -0.387 38.585 39.000 -0.047 0.000 1.115 284 F HN -0.209 nan 8.300 nan 0.000 0.583 285 L N 2.135 123.039 121.223 -0.531 0.000 2.397 285 L HA 0.224 4.250 4.340 -0.523 0.000 0.271 285 L C 1.041 177.836 176.870 -0.124 0.000 1.148 285 L CA -0.722 53.902 54.840 -0.360 0.000 0.825 285 L CB 0.868 42.650 42.059 -0.462 0.000 1.117 285 L HN 0.320 nan 8.230 nan 0.000 0.456 286 S N -0.091 115.591 115.700 -0.029 0.000 2.576 286 S HA -0.000 4.156 4.470 -0.523 0.000 0.272 286 S C 1.276 175.886 174.600 0.016 0.000 1.352 286 S CA -0.100 58.115 58.200 0.025 0.000 1.021 286 S CB 1.083 64.333 63.200 0.083 0.000 0.887 286 S HN 0.806 nan 8.310 nan 0.000 0.542 287 T N -0.938 113.636 114.554 0.033 0.000 2.915 287 T HA -0.065 3.971 4.350 -0.523 0.000 0.269 287 T C 1.210 175.956 174.700 0.076 0.000 1.071 287 T CA 1.270 63.392 62.100 0.036 0.000 1.132 287 T CB -0.604 68.286 68.868 0.037 0.000 0.878 287 T HN 0.666 nan 8.240 nan 0.000 0.479 288 E N 2.072 122.349 120.200 0.128 0.000 2.072 288 E HA 0.179 4.215 4.350 -0.523 0.000 0.191 288 E C 2.527 179.237 176.600 0.185 0.000 0.985 288 E CA 1.275 57.817 56.400 0.237 0.000 0.801 288 E CB -0.834 29.041 29.700 0.293 0.000 0.750 288 E HN 0.684 nan 8.360 nan 0.000 0.452 289 A N 0.805 123.681 122.820 0.094 0.000 1.898 289 A HA -0.245 3.761 4.320 -0.523 0.000 0.216 289 A C 2.076 179.510 177.584 -0.251 0.000 1.181 289 A CA 1.527 53.395 52.037 -0.282 0.000 0.620 289 A CB -0.490 18.399 19.000 -0.185 0.000 0.819 289 A HN 0.210 nan 8.150 nan 0.000 0.442 290 Q N -0.602 119.131 119.800 -0.111 0.000 2.084 290 Q HA -0.153 3.873 4.340 -0.523 0.000 0.202 290 Q C 2.458 178.436 176.000 -0.036 0.000 0.978 290 Q CA 1.644 57.403 55.803 -0.074 0.000 0.844 290 Q CB -0.299 28.413 28.738 -0.043 0.000 0.898 290 Q HN 0.695 nan 8.270 nan 0.000 0.426 291 S N 0.832 116.542 115.700 0.016 0.000 2.353 291 S HA -0.172 3.984 4.470 -0.523 0.000 0.222 291 S C 1.910 176.533 174.600 0.037 0.000 1.035 291 S CA 1.092 59.352 58.200 0.100 0.000 1.025 291 S CB -0.235 63.110 63.200 0.240 0.000 0.902 291 S HN 0.331 nan 8.310 nan 0.000 0.440 292 L N 1.561 122.649 121.223 -0.226 0.000 2.042 292 L HA 0.064 4.090 4.340 -0.523 0.000 0.210 292 L C 2.215 178.885 176.870 -0.332 0.000 1.076 292 L CA 1.710 56.210 54.840 -0.566 0.000 0.749 292 L CB -0.793 40.729 42.059 -0.895 0.000 0.893 292 L HN 0.429 nan 8.230 nan 0.000 0.432 293 L N -0.953 120.102 121.223 -0.280 0.000 2.083 293 L HA -0.191 3.835 4.340 -0.523 0.000 0.209 293 L C 2.750 179.549 176.870 -0.119 0.000 1.083 293 L CA 1.257 55.948 54.840 -0.248 0.000 0.752 293 L CB -0.470 41.576 42.059 -0.022 0.000 0.899 293 L HN 0.238 nan 8.230 nan 0.000 0.433 294 R N -0.178 120.322 120.500 0.001 0.000 2.096 294 R HA -0.113 3.913 4.340 -0.523 0.000 0.235 294 R C 2.394 178.726 176.300 0.054 0.000 1.127 294 R CA 1.268 57.416 56.100 0.079 0.000 0.968 294 R CB -0.457 29.887 30.300 0.073 0.000 0.861 294 R HN 0.344 nan 8.270 nan 0.000 0.440 295 A N 0.993 123.816 122.820 0.005 0.000 1.968 295 A HA -0.057 3.949 4.320 -0.523 0.000 0.217 295 A C 2.099 179.672 177.584 -0.017 0.000 1.169 295 A CA 0.965 53.015 52.037 0.022 0.000 0.638 295 A CB -0.287 18.744 19.000 0.053 0.000 0.812 295 A HN 0.159 nan 8.150 nan 0.000 0.446 296 L N -2.054 119.077 121.223 -0.152 0.000 2.179 296 L HA 0.039 4.065 4.340 -0.523 0.000 0.208 296 L C 0.505 177.236 176.870 -0.231 0.000 1.096 296 L CA 0.335 55.041 54.840 -0.223 0.000 0.779 296 L CB -0.191 41.613 42.059 -0.425 0.000 0.922 296 L HN 0.284 nan 8.230 nan 0.000 0.443 297 F N 0.879 120.775 119.950 -0.089 0.000 2.871 297 F HA 0.199 4.470 4.527 -0.427 0.000 0.317 297 F C 0.498 176.419 175.800 0.202 0.000 1.193 297 F CA -0.564 57.333 58.000 -0.171 0.000 1.311 297 F CB -0.642 38.196 39.000 -0.271 0.000 1.380 297 F HN -0.248 nan 8.300 nan 0.000 0.557 298 K N 0.169 120.832 120.400 0.438 0.000 2.234 298 K HA 0.348 4.354 4.320 -0.523 0.000 0.277 298 K C 1.111 177.943 176.600 0.386 0.000 1.038 298 K CA -0.294 56.191 56.287 0.331 0.000 0.888 298 K CB 0.811 33.431 32.500 0.201 0.000 1.091 298 K HN 0.215 nan 8.250 nan 0.000 0.467 299 R N 1.238 121.895 120.500 0.261 0.000 2.083 299 R HA -0.158 3.868 4.340 -0.523 0.000 0.237 299 R C 0.382 176.689 176.300 0.011 0.000 1.137 299 R CA 1.329 57.475 56.100 0.078 0.000 0.951 299 R CB -0.364 29.943 30.300 0.012 0.000 0.851 299 R HN 0.456 nan 8.270 nan 0.000 0.434 300 N N 1.851 120.577 118.700 0.043 0.000 2.405 300 N HA 0.020 4.446 4.740 -0.523 0.000 0.260 300 N C -1.832 173.702 175.510 0.041 0.000 1.152 300 N CA -1.696 51.365 53.050 0.019 0.000 0.948 300 N CB 1.052 39.553 38.487 0.023 0.000 1.111 300 N HN -0.097 nan 8.380 nan 0.000 0.485 301 P HA -0.154 nan 4.420 nan 0.000 0.226 301 P C 0.385 177.697 177.300 0.020 0.000 1.146 301 P CA 0.831 63.945 63.100 0.023 0.000 0.773 301 P CB 0.187 31.873 31.700 -0.023 0.000 0.772 302 A N -0.164 122.668 122.820 0.019 0.000 2.072 302 A HA -0.005 4.001 4.320 -0.523 0.000 0.216 302 A C 1.903 179.506 177.584 0.031 0.000 1.156 302 A CA 0.707 52.757 52.037 0.021 0.000 0.701 302 A CB -0.559 18.451 19.000 0.017 0.000 0.816 302 A HN 0.132 nan 8.150 nan 0.000 0.458 303 N N -0.638 118.088 118.700 0.044 0.000 2.205 303 N HA 0.048 4.474 4.740 -0.523 0.000 0.201 303 N C 0.498 176.046 175.510 0.063 0.000 1.128 303 N CA -0.038 53.041 53.050 0.049 0.000 0.867 303 N CB 0.248 38.766 38.487 0.053 0.000 0.996 303 N HN 0.456 nan 8.380 nan 0.000 0.503 304 R N 1.405 121.953 120.500 0.079 0.000 2.491 304 R HA 0.103 4.129 4.340 -0.523 0.000 0.283 304 R C -0.015 176.311 176.300 0.042 0.000 1.072 304 R CA -0.532 55.629 56.100 0.101 0.000 1.048 304 R CB 0.427 30.828 30.300 0.170 0.000 0.983 304 R HN -0.078 nan 8.270 nan 0.000 0.450 305 L N 3.905 125.134 121.223 0.010 0.000 2.529 305 L HA 0.064 4.090 4.340 -0.523 0.000 0.287 305 L C 1.309 178.061 176.870 -0.197 0.000 1.241 305 L CA 2.406 57.203 54.840 -0.071 0.000 0.857 305 L CB 0.790 42.807 42.059 -0.069 0.000 1.113 305 L HN 0.985 nan 8.230 nan 0.000 0.504 306 G N 1.953 110.568 108.800 -0.309 0.000 2.217 306 G HA2 -0.282 3.364 3.960 -0.523 0.000 0.246 306 G HA3 -0.282 3.364 3.960 -0.523 0.000 0.246 306 G C 0.864 175.691 174.900 -0.121 0.000 0.990 306 G CA 0.345 45.133 45.100 -0.521 0.000 0.627 306 G HN 0.660 nan 8.290 nan 0.000 0.522 307 S N 1.563 117.243 115.700 -0.033 0.000 2.859 307 S HA 0.483 4.639 4.470 -0.523 0.000 0.245 307 S C 1.402 176.038 174.600 0.059 0.000 1.008 307 S CA 1.273 59.504 58.200 0.052 0.000 1.089 307 S CB -0.605 62.613 63.200 0.029 0.000 0.798 307 S HN 2.149 nan 8.310 nan 0.000 0.477 308 G N 2.836 111.655 108.800 0.032 0.000 2.698 308 G HA2 -0.204 3.442 3.960 -0.523 0.000 0.233 308 G HA3 -0.204 3.442 3.960 -0.523 0.000 0.233 308 G C -1.984 172.912 174.900 -0.007 0.000 1.352 308 G CA -0.255 44.854 45.100 0.015 0.000 0.879 308 G HN 0.246 nan 8.290 nan 0.000 0.567 309 P HA 0.115 nan 4.420 nan 0.000 0.236 309 P C 0.437 177.727 177.300 -0.016 0.000 1.177 309 P CA 1.392 64.490 63.100 -0.002 0.000 0.773 309 P CB 0.090 31.788 31.700 -0.004 0.000 0.878 310 D N 0.048 120.428 120.400 -0.034 0.000 2.324 310 D HA 0.140 4.466 4.640 -0.523 0.000 0.235 310 D C 1.681 177.938 176.300 -0.071 0.000 1.095 310 D CA 0.599 54.566 54.000 -0.053 0.000 0.871 310 D CB -0.452 40.309 40.800 -0.065 0.000 0.906 310 D HN 0.113 nan 8.370 nan 0.000 0.522 311 G N 1.846 110.616 108.800 -0.049 0.000 2.684 311 G HA2 -0.428 3.218 3.960 -0.523 0.000 0.342 311 G HA3 -0.428 3.218 3.960 -0.523 0.000 0.342 311 G C 1.485 176.282 174.900 -0.171 0.000 1.316 311 G CA 1.332 46.405 45.100 -0.044 0.000 0.994 311 G HN 0.449 nan 8.290 nan 0.000 0.541 312 A N -1.150 121.587 122.820 -0.139 0.000 2.032 312 A HA -0.072 3.934 4.320 -0.523 0.000 0.221 312 A C 2.191 179.552 177.584 -0.371 0.000 1.165 312 A CA 2.557 54.408 52.037 -0.310 0.000 0.645 312 A CB -0.464 18.510 19.000 -0.043 0.000 0.807 312 A HN 0.665 nan 8.150 nan 0.000 0.453 313 E N -0.319 119.720 120.200 -0.267 0.000 2.110 313 E HA -0.209 3.827 4.350 -0.523 0.000 0.193 313 E C 1.852 178.311 176.600 -0.234 0.000 0.988 313 E CA 1.246 57.478 56.400 -0.279 0.000 0.804 313 E CB -0.415 29.171 29.700 -0.190 0.000 0.745 313 E HN 0.863 nan 8.360 nan 0.000 0.458 314 E N 0.367 120.446 120.200 -0.201 0.000 2.130 314 E HA -0.215 3.821 4.350 -0.523 0.000 0.196 314 E C 2.139 178.665 176.600 -0.123 0.000 0.998 314 E CA 1.375 57.689 56.400 -0.143 0.000 0.806 314 E CB -0.099 29.512 29.700 -0.149 0.000 0.738 314 E HN 0.266 nan 8.360 nan 0.000 0.459 315 I N -0.278 120.136 120.570 -0.259 0.000 2.480 315 I HA -0.092 3.764 4.170 -0.523 0.000 0.251 315 I C 1.659 177.748 176.117 -0.045 0.000 1.124 315 I CA 1.164 62.353 61.300 -0.185 0.000 1.444 315 I CB 0.064 37.724 38.000 -0.566 0.000 1.098 315 I HN -0.131 nan 8.210 nan 0.000 0.428 316 K N 0.711 120.923 120.400 -0.314 0.000 2.211 316 K HA -0.002 4.004 4.320 -0.523 0.000 0.203 316 K C 1.869 178.485 176.600 0.027 0.000 1.050 316 K CA 1.187 57.203 56.287 -0.451 0.000 0.945 316 K CB -0.182 31.596 32.500 -1.203 0.000 0.732 316 K HN 0.356 nan 8.250 nan 0.000 0.451 317 R N 0.237 120.749 120.500 0.020 0.000 2.310 317 R HA 0.034 4.060 4.340 -0.523 0.000 0.202 317 R C 0.489 176.909 176.300 0.201 0.000 0.933 317 R CA -0.074 56.090 56.100 0.107 0.000 1.054 317 R CB -0.098 30.208 30.300 0.010 0.000 0.985 317 R HN 0.227 nan 8.270 nan 0.000 0.489 318 H N 0.780 120.001 119.070 0.253 0.000 2.815 318 H HA -0.011 4.300 4.556 -0.408 0.000 0.350 318 H C 1.397 176.891 175.328 0.276 0.000 1.080 318 H CA 0.067 56.269 56.048 0.257 0.000 1.433 318 H CB 1.262 31.208 29.762 0.307 0.000 1.432 318 H HN -0.214 nan 8.280 nan 0.000 0.592 319 V N 5.981 125.878 119.914 -0.029 0.000 2.439 319 V HA -0.318 3.488 4.120 -0.523 0.000 0.253 319 V C 2.312 178.581 176.094 0.292 0.000 1.074 319 V CA 1.924 64.294 62.300 0.116 0.000 1.076 319 V CB -1.113 30.703 31.823 -0.012 0.000 0.664 319 V HN 0.682 nan 8.190 nan 0.000 0.461 320 F N 0.468 120.652 119.950 0.390 0.000 2.202 320 F HA -0.183 4.265 4.527 -0.132 0.000 0.301 320 F C 1.712 177.404 175.800 -0.180 0.000 1.082 320 F CA 1.406 59.387 58.000 -0.031 0.000 1.313 320 F CB -0.202 38.588 39.000 -0.350 0.000 1.024 320 F HN 0.284 nan 8.300 nan 0.000 0.495 321 Y N -0.372 120.058 120.300 0.216 0.000 2.625 321 Y HA 0.152 4.397 4.550 -0.509 0.000 0.285 321 Y C 2.298 178.245 175.900 0.078 0.000 1.168 321 Y CA 0.141 58.294 58.100 0.088 0.000 1.250 321 Y CB -0.821 37.868 38.460 0.381 0.000 1.130 321 Y HN 0.087 nan 8.280 nan 0.000 0.526 322 S N -0.303 115.492 115.700 0.158 0.000 2.372 322 S HA -0.270 3.885 4.470 -0.523 0.000 0.227 322 S C 1.898 176.536 174.600 0.062 0.000 1.044 322 S CA 2.042 60.313 58.200 0.119 0.000 1.050 322 S CB -1.171 62.066 63.200 0.062 0.000 0.901 322 S HN 0.545 nan 8.310 nan 0.000 0.447 323 T N -0.776 113.771 114.554 -0.010 0.000 3.317 323 T HA 0.389 4.425 4.350 -0.523 0.000 0.250 323 T C 0.326 174.977 174.700 -0.081 0.000 1.106 323 T CA -0.415 61.660 62.100 -0.042 0.000 0.986 323 T CB -0.608 68.219 68.868 -0.069 0.000 1.010 323 T HN 0.266 nan 8.240 nan 0.000 0.560 324 I N 2.696 123.198 120.570 -0.114 0.000 2.339 324 I HA 0.364 4.220 4.170 -0.523 0.000 0.290 324 I C -0.378 175.504 176.117 -0.392 0.000 0.994 324 I CA -1.178 59.930 61.300 -0.320 0.000 1.191 324 I CB 1.234 38.877 38.000 -0.596 0.000 1.343 324 I HN 0.249 nan 8.210 nan 0.000 0.458 325 D N 5.582 125.827 120.400 -0.259 0.000 2.411 325 D HA 0.123 4.449 4.640 -0.523 0.000 0.225 325 D C 0.644 176.859 176.300 -0.142 0.000 1.156 325 D CA -0.196 53.737 54.000 -0.111 0.000 0.874 325 D CB 0.520 41.311 40.800 -0.014 0.000 1.034 325 D HN 0.332 nan 8.370 nan 0.000 0.502 326 W N 2.807 124.149 121.300 0.069 0.000 2.392 326 W HA -0.086 4.245 4.660 -0.549 0.000 0.279 326 W C 2.214 178.800 176.519 0.112 0.000 1.225 326 W CA 0.111 57.507 57.345 0.085 0.000 1.233 326 W CB -0.401 29.090 29.460 0.052 0.000 1.122 326 W HN 0.462 nan 8.180 nan 0.000 0.561 327 N N 1.941 120.795 118.700 0.256 0.000 2.058 327 N HA -0.200 4.226 4.740 -0.523 0.000 0.191 327 N C 1.729 177.347 175.510 0.179 0.000 1.037 327 N CA 2.217 55.371 53.050 0.174 0.000 0.848 327 N CB -0.278 38.274 38.487 0.108 0.000 1.021 327 N HN 0.351 nan 8.380 nan 0.000 0.422 328 K N 0.259 120.740 120.400 0.134 0.000 2.217 328 K HA -0.068 3.938 4.320 -0.523 0.000 0.202 328 K C 2.252 178.949 176.600 0.162 0.000 1.051 328 K CA 0.588 56.950 56.287 0.124 0.000 0.952 328 K CB -0.359 32.191 32.500 0.084 0.000 0.736 328 K HN 0.069 nan 8.250 nan 0.000 0.453 329 L N 0.910 122.231 121.223 0.163 0.000 2.012 329 L HA -0.172 3.854 4.340 -0.523 0.000 0.210 329 L C 2.394 179.478 176.870 0.356 0.000 1.073 329 L CA 1.663 56.622 54.840 0.197 0.000 0.748 329 L CB -0.712 41.375 42.059 0.047 0.000 0.891 329 L HN 0.286 nan 8.230 nan 0.000 0.431 330 Y N 0.436 120.875 120.300 0.232 0.000 2.165 330 Y HA -0.270 3.964 4.550 -0.526 0.000 0.286 330 Y C 2.429 178.287 175.900 -0.071 0.000 1.155 330 Y CA 1.851 60.030 58.100 0.132 0.000 1.164 330 Y CB -0.097 38.408 38.460 0.075 0.000 0.978 330 Y HN 0.135 nan 8.280 nan 0.000 0.513 331 R N 0.322 120.917 120.500 0.158 0.000 2.339 331 R HA 0.026 4.052 4.340 -0.523 0.000 0.199 331 R C 0.297 176.555 176.300 -0.068 0.000 1.018 331 R CA 0.620 56.736 56.100 0.026 0.000 1.036 331 R CB -0.144 30.210 30.300 0.089 0.000 0.899 331 R HN 0.282 nan 8.270 nan 0.000 0.473 332 R N -0.511 119.963 120.500 -0.043 0.000 3.651 332 R HA -0.211 3.815 4.340 -0.523 0.000 0.292 332 R C 0.528 176.884 176.300 0.095 0.000 1.161 332 R CA 0.883 56.927 56.100 -0.093 0.000 0.787 332 R CB -1.362 28.672 30.300 -0.443 0.000 1.249 332 R HN 0.200 nan 8.270 nan 0.000 0.476 333 E N 0.658 120.942 120.200 0.140 0.000 2.385 333 E HA 0.151 4.187 4.350 -0.523 0.000 0.194 333 E C 0.317 177.015 176.600 0.163 0.000 1.013 333 E CA 0.391 56.867 56.400 0.126 0.000 0.866 333 E CB 0.420 30.171 29.700 0.086 0.000 0.832 333 E HN 0.417 nan 8.360 nan 0.000 0.500 334 I N 2.142 122.859 120.570 0.245 0.000 2.416 334 I HA 0.068 3.924 4.170 -0.523 0.000 0.288 334 I C 0.303 176.547 176.117 0.212 0.000 1.051 334 I CA -0.548 60.886 61.300 0.224 0.000 1.375 334 I CB 0.879 39.050 38.000 0.285 0.000 1.407 334 I HN -0.085 nan 8.210 nan 0.000 0.516 335 K N 8.811 129.226 120.400 0.025 0.000 2.383 335 K HA 0.218 4.224 4.320 -0.523 0.000 0.286 335 K C -2.390 173.965 176.600 -0.408 0.000 1.051 335 K CA -1.021 55.196 56.287 -0.116 0.000 0.974 335 K CB 0.496 32.928 32.500 -0.112 0.000 0.968 335 K HN 0.182 nan 8.250 nan 0.000 0.475 336 P HA -0.002 nan 4.420 nan 0.000 0.268 336 P C -2.150 174.727 177.300 -0.705 0.000 1.204 336 P CA -1.160 61.296 63.100 -1.074 0.000 0.768 336 P CB 0.720 32.009 31.700 -0.686 0.000 0.842 337 P HA -0.119 nan 4.420 nan 0.000 0.218 337 P C 0.068 177.244 177.300 -0.206 0.000 1.149 337 P CA 1.194 64.039 63.100 -0.426 0.000 0.817 337 P CB 0.180 31.607 31.700 -0.455 0.000 0.785 338 F N 1.124 120.859 119.950 -0.358 0.000 2.469 338 F HA 0.508 4.723 4.527 -0.521 0.000 0.332 338 F C -0.287 175.420 175.800 -0.156 0.000 1.103 338 F CA -1.333 56.543 58.000 -0.206 0.000 0.979 338 F CB 1.626 40.535 39.000 -0.150 0.000 1.137 338 F HN -0.383 nan 8.300 nan 0.000 0.463 339 K N 7.693 127.574 120.400 -0.864 0.000 2.535 339 K HA 0.382 4.388 4.320 -0.523 0.000 0.253 339 K C -2.419 173.658 176.600 -0.870 0.000 0.953 339 K CA -1.665 54.228 56.287 -0.656 0.000 0.863 339 K CB 1.516 33.798 32.500 -0.363 0.000 1.111 339 K HN 0.453 nan 8.250 nan 0.000 0.431 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 62.859 63.100 -0.402 0.000 0.800 340 P CB 0.000 31.619 31.700 -0.134 0.000 0.726