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 3ewn_1_A DATA FIRST_RESID 32 DATA SEQUENCE SLHPHAXPDX GPDXNKVPWX GDEQIAXLVY PGXTVXDLVG PHCXFGSLXG DATA SEQUENCE AKIYIVAKSL DPVTSDAGLA IVPTATFGTC PRDLTVLFAP GGTDGTLAAA DATA SEQUENCE SDAETLAFXA DRGARAKYIT SVCSGSLILG AAGLLKGYKA TSHWSCRDAL DATA SEQUENCE AGFGAIPTEA RVVRDRNRIT GAGVTAGLDF GLSXVAELRD QTYAECAQLX DATA SEQUENCE SEYDPDPPFN AGSXKTAPAH VRTAXIELVA EFTKKADALA GF 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.636 174.600 0.060 0.000 1.055 32 S CA 0.000 58.217 58.200 0.029 0.000 1.107 32 S CB 0.000 63.209 63.200 0.015 0.000 0.593 33 L N 1.134 122.404 121.223 0.078 0.000 2.051 33 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 33 L C 1.132 178.102 176.870 0.167 0.000 1.076 33 L CA 1.832 56.734 54.840 0.104 0.000 0.758 33 L CB -0.320 41.784 42.059 0.075 0.000 0.890 33 L HN 0.596 nan 8.230 nan 0.000 0.433 34 H N 0.106 119.203 119.070 0.044 0.000 2.589 34 H HA 0.368 4.924 4.556 -0.000 0.000 0.351 34 H C -2.330 173.016 175.328 0.029 0.000 1.074 34 H CA -2.431 53.643 56.048 0.043 0.000 1.203 34 H CB 1.416 31.190 29.762 0.021 0.000 1.558 34 H HN -0.164 nan 8.280 nan 0.000 0.522 35 P HA 0.084 nan 4.420 nan 0.000 0.275 35 P C -0.278 176.973 177.300 -0.082 0.000 1.227 35 P CA 0.005 62.774 63.100 -0.552 0.000 0.781 35 P CB 1.977 33.408 31.700 -0.448 0.000 0.906 36 H N 2.132 121.180 119.070 -0.036 0.000 2.355 36 H HA 0.463 5.018 4.556 -0.000 0.000 0.312 36 H C 0.396 175.710 175.328 -0.022 0.000 1.051 36 H CA 1.282 57.330 56.048 0.000 0.000 1.389 36 H CB 0.346 30.133 29.762 0.043 0.000 1.455 36 H HN 0.627 nan 8.280 nan 0.000 0.575 43 P HA 0.096 nan 4.420 nan 0.000 0.222 43 P C 0.126 177.457 177.300 0.052 0.000 1.147 43 P CA 0.770 63.895 63.100 0.042 0.000 0.790 43 P CB 0.240 31.957 31.700 0.029 0.000 0.780 47 K N 0.664 121.082 120.400 0.031 0.000 2.358 47 K HA 0.336 4.656 4.320 -0.000 0.000 0.197 47 K C -0.365 176.158 176.600 -0.128 0.000 1.025 47 K CA -0.078 56.192 56.287 -0.028 0.000 1.104 47 K CB 1.363 33.849 32.500 -0.024 0.000 0.855 47 K HN -0.031 nan 8.250 nan 0.000 0.531 48 V N 4.582 124.344 119.914 -0.253 0.000 2.585 48 V HA 0.017 4.137 4.120 -0.000 0.000 0.296 48 V C -1.954 173.763 176.094 -0.628 0.000 1.035 48 V CA -1.116 60.848 62.300 -0.561 0.000 1.084 48 V CB 0.448 31.612 31.823 -1.098 0.000 0.953 48 V HN 0.144 nan 8.190 nan 0.000 0.483 49 P HA 0.060 nan 4.420 nan 0.000 0.244 49 P C -0.108 177.116 177.300 -0.127 0.000 1.769 49 P CA -0.302 62.669 63.100 -0.216 0.000 1.102 49 P CB -0.093 31.509 31.700 -0.164 0.000 1.937 53 D N -0.483 119.910 120.400 -0.013 0.000 2.785 53 D HA 0.194 4.834 4.640 -0.000 0.000 0.324 53 D C -0.173 176.129 176.300 0.003 0.000 1.523 53 D CA -0.289 53.711 54.000 -0.001 0.000 0.789 53 D CB 0.237 41.042 40.800 0.008 0.000 1.171 53 D HN 0.328 nan 8.370 nan 0.000 0.447 54 E N 0.867 121.058 120.200 -0.014 0.000 2.413 54 E HA 0.143 4.493 4.350 -0.000 0.000 0.263 54 E C 0.054 176.657 176.600 0.006 0.000 1.015 54 E CA 0.313 56.707 56.400 -0.010 0.000 0.916 54 E CB 0.608 30.280 29.700 -0.045 0.000 0.947 54 E HN 0.092 nan 8.360 nan 0.000 0.440 55 Q N 2.154 121.982 119.800 0.047 0.000 2.368 55 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 55 Q C -0.638 175.426 176.000 0.107 0.000 1.009 55 Q CA -0.163 55.730 55.803 0.150 0.000 0.818 55 Q CB 1.095 29.939 28.738 0.178 0.000 1.239 55 Q HN 0.491 nan 8.270 nan 0.000 0.464 56 I N 1.674 122.291 120.570 0.078 0.000 2.382 56 I HA 0.584 4.753 4.170 -0.000 0.000 0.286 56 I C -0.025 176.181 176.117 0.148 0.000 1.002 56 I CA -0.714 60.563 61.300 -0.038 0.000 1.135 56 I CB 1.747 39.535 38.000 -0.353 0.000 1.288 56 I HN 0.501 nan 8.210 nan 0.000 0.448 60 V N 1.652 121.670 119.914 0.173 0.000 2.962 60 V HA 0.956 5.076 4.120 -0.000 0.000 0.313 60 V C -1.371 174.766 176.094 0.072 0.000 1.099 60 V CA -0.484 61.810 62.300 -0.009 0.000 0.971 60 V CB 1.726 33.536 31.823 -0.022 0.000 1.028 60 V HN 1.205 nan 8.190 nan 0.000 0.430 61 Y N 0.545 120.870 120.300 0.042 0.000 2.656 61 Y HA 0.906 5.456 4.550 -0.000 0.000 0.334 61 Y C -3.252 172.655 175.900 0.012 0.000 1.179 61 Y CA -2.888 55.228 58.100 0.028 0.000 1.050 61 Y CB 0.579 39.069 38.460 0.050 0.000 1.308 61 Y HN 0.487 nan 8.280 nan 0.000 0.456 62 P HA 0.381 nan 4.420 nan 0.000 0.265 62 P C 0.379 177.782 177.300 0.171 0.000 1.193 62 P CA 1.922 65.093 63.100 0.119 0.000 0.765 62 P CB 0.538 32.295 31.700 0.095 0.000 0.823 69 L N 0.966 122.299 121.223 0.183 0.000 2.102 69 L HA 0.183 4.523 4.340 -0.000 0.000 0.202 69 L C 1.781 178.716 176.870 0.108 0.000 1.076 69 L CA 1.441 56.409 54.840 0.213 0.000 0.761 69 L CB -0.228 41.908 42.059 0.129 0.000 0.921 69 L HN -0.032 nan 8.230 nan 0.000 0.444 70 V N 0.424 120.374 119.914 0.059 0.000 2.515 70 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 70 V C 2.594 178.710 176.094 0.037 0.000 1.058 70 V CA 1.527 63.854 62.300 0.044 0.000 1.064 70 V CB -1.523 30.298 31.823 -0.003 0.000 0.675 70 V HN 0.626 nan 8.190 nan 0.000 0.461 71 G N 0.802 109.613 108.800 0.018 0.000 2.480 71 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 71 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 71 G C -0.217 174.632 174.900 -0.085 0.000 1.200 71 G CA 1.179 46.259 45.100 -0.033 0.000 0.782 71 G HN 0.500 nan 8.290 nan 0.000 0.554 72 P HA -0.085 nan 4.420 nan 0.000 0.216 72 P C 1.662 178.812 177.300 -0.250 0.000 1.153 72 P CA 1.111 64.053 63.100 -0.263 0.000 0.844 72 P CB -0.157 31.380 31.700 -0.271 0.000 0.787 73 H N -0.337 118.664 119.070 -0.116 0.000 2.387 73 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 73 H C 0.958 176.265 175.328 -0.036 0.000 1.099 73 H CA 0.955 56.998 56.048 -0.007 0.000 1.315 73 H CB -0.617 29.142 29.762 -0.004 0.000 1.380 73 H HN 0.128 nan 8.280 nan 0.000 0.513 77 G N 0.192 108.916 108.800 -0.127 0.000 2.509 77 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 77 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 77 G C 1.590 176.476 174.900 -0.023 0.000 1.124 77 G CA 1.378 46.383 45.100 -0.158 0.000 0.776 77 G HN 0.431 nan 8.290 nan 0.000 0.547 78 S N -0.428 115.287 115.700 0.025 0.000 2.522 78 S HA 0.265 4.735 4.470 -0.000 0.000 0.227 78 S C 1.198 175.940 174.600 0.237 0.000 0.986 78 S CA -0.348 57.919 58.200 0.112 0.000 0.929 78 S CB -0.151 63.125 63.200 0.128 0.000 0.769 78 S HN 0.222 nan 8.310 nan 0.000 0.529 82 A N 0.753 123.555 122.820 -0.030 0.000 2.371 82 A HA 0.686 5.006 4.320 -0.000 0.000 0.257 82 A C 0.003 177.529 177.584 -0.097 0.000 1.089 82 A CA 0.152 52.153 52.037 -0.059 0.000 0.794 82 A CB 0.389 19.346 19.000 -0.072 0.000 1.029 82 A HN 0.189 nan 8.150 nan 0.000 0.488 83 K N 1.692 122.012 120.400 -0.133 0.000 2.307 83 K HA 0.533 4.853 4.320 -0.000 0.000 0.263 83 K C -1.292 175.051 176.600 -0.428 0.000 0.973 83 K CA 0.021 56.141 56.287 -0.278 0.000 0.846 83 K CB 1.655 33.997 32.500 -0.263 0.000 1.100 83 K HN 0.616 nan 8.250 nan 0.000 0.438 84 I N 3.573 123.882 120.570 -0.435 0.000 2.377 84 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 84 I C -0.866 174.997 176.117 -0.422 0.000 0.987 84 I CA -0.955 60.147 61.300 -0.331 0.000 1.185 84 I CB 0.743 38.644 38.000 -0.164 0.000 1.341 84 I HN 0.444 nan 8.210 nan 0.000 0.455 85 Y N 5.992 126.321 120.300 0.048 0.000 2.335 85 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 85 Y C 0.010 175.968 175.900 0.096 0.000 0.977 85 Y CA -1.002 57.140 58.100 0.070 0.000 1.114 85 Y CB 1.301 39.808 38.460 0.078 0.000 1.182 85 Y HN 0.272 nan 8.280 nan 0.000 0.463 86 I N 5.502 126.191 120.570 0.198 0.000 2.282 86 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 86 I C -0.309 175.880 176.117 0.120 0.000 1.090 86 I CA -0.581 60.808 61.300 0.149 0.000 1.231 86 I CB 0.017 38.066 38.000 0.082 0.000 1.434 86 I HN 0.290 nan 8.210 nan 0.000 0.487 87 V N 5.777 125.776 119.914 0.141 0.000 2.439 87 V HA 0.840 4.960 4.120 -0.000 0.000 0.282 87 V C 0.519 176.600 176.094 -0.021 0.000 1.039 87 V CA -0.424 61.902 62.300 0.044 0.000 0.913 87 V CB 1.343 33.212 31.823 0.077 0.000 0.983 87 V HN 0.862 nan 8.190 nan 0.000 0.460 88 A N 3.575 126.256 122.820 -0.231 0.000 2.583 88 A HA 0.628 4.948 4.320 -0.000 0.000 0.289 88 A C 0.721 177.738 177.584 -0.945 0.000 1.151 88 A CA -0.580 51.254 52.037 -0.338 0.000 0.695 88 A CB 1.371 20.270 19.000 -0.169 0.000 1.290 88 A HN 0.703 nan 8.150 nan 0.000 0.419 89 K N -0.251 119.598 120.400 -0.917 0.000 2.152 89 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 89 K C 0.231 176.469 176.600 -0.604 0.000 1.048 89 K CA 1.945 57.599 56.287 -1.055 0.000 0.933 89 K CB -0.099 32.199 32.500 -0.338 0.000 0.721 89 K HN 0.624 nan 8.250 nan 0.000 0.447 90 S N -1.576 113.898 115.700 -0.377 0.000 2.705 90 S HA 0.308 4.777 4.470 -0.000 0.000 0.280 90 S C 0.136 174.630 174.600 -0.177 0.000 1.174 90 S CA -0.838 57.222 58.200 -0.232 0.000 0.823 90 S CB 1.219 64.332 63.200 -0.145 0.000 1.162 90 S HN 0.081 nan 8.310 nan 0.000 0.487 91 L N 0.995 122.146 121.223 -0.119 0.000 2.591 91 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 91 L C -0.182 176.651 176.870 -0.062 0.000 1.133 91 L CA 0.371 55.161 54.840 -0.083 0.000 0.880 91 L CB -0.256 41.767 42.059 -0.060 0.000 1.033 91 L HN 0.520 nan 8.230 nan 0.000 0.450 92 D N 1.448 121.810 120.400 -0.063 0.000 2.443 92 D HA 0.116 4.756 4.640 -0.000 0.000 0.239 92 D C -2.081 174.193 176.300 -0.042 0.000 1.136 92 D CA -0.944 53.029 54.000 -0.045 0.000 0.879 92 D CB 0.537 41.313 40.800 -0.041 0.000 1.195 92 D HN -0.070 nan 8.370 nan 0.000 0.443 93 P HA -0.017 nan 4.420 nan 0.000 0.266 93 P C -0.457 176.826 177.300 -0.028 0.000 1.195 93 P CA -0.195 62.887 63.100 -0.031 0.000 0.768 93 P CB 0.629 32.314 31.700 -0.026 0.000 0.838 94 V N 0.285 120.180 119.914 -0.031 0.000 2.513 94 V HA 0.579 4.699 4.120 -0.000 0.000 0.299 94 V C -0.222 175.853 176.094 -0.031 0.000 1.035 94 V CA -0.378 61.907 62.300 -0.025 0.000 0.889 94 V CB 1.540 33.348 31.823 -0.026 0.000 0.988 94 V HN 0.360 nan 8.190 nan 0.000 0.440 95 T N 4.188 118.729 114.554 -0.022 0.000 2.767 95 T HA 0.485 4.834 4.350 -0.000 0.000 0.288 95 T C 0.580 175.261 174.700 -0.032 0.000 0.963 95 T CA 0.077 62.162 62.100 -0.025 0.000 1.019 95 T CB 1.111 69.969 68.868 -0.016 0.000 0.923 95 T HN 1.239 nan 8.240 nan 0.000 0.468 96 S N 2.096 117.768 115.700 -0.045 0.000 2.606 96 S HA 0.060 4.530 4.470 -0.000 0.000 0.257 96 S C 1.175 175.751 174.600 -0.040 0.000 1.327 96 S CA -0.326 57.840 58.200 -0.057 0.000 0.984 96 S CB 0.411 63.574 63.200 -0.062 0.000 0.941 96 S HN 0.759 nan 8.310 nan 0.000 0.576 97 D N -0.154 120.218 120.400 -0.047 0.000 2.378 97 D HA 0.028 4.668 4.640 -0.000 0.000 0.222 97 D C 1.069 177.346 176.300 -0.038 0.000 0.980 97 D CA 1.020 54.994 54.000 -0.043 0.000 0.907 97 D CB -0.434 40.327 40.800 -0.064 0.000 0.899 97 D HN 0.631 nan 8.370 nan 0.000 0.527 98 A N -0.861 121.938 122.820 -0.034 0.000 2.538 98 A HA 0.647 4.967 4.320 -0.000 0.000 0.269 98 A C 1.693 179.264 177.584 -0.021 0.000 1.231 98 A CA 0.169 52.191 52.037 -0.026 0.000 0.948 98 A CB -0.005 18.981 19.000 -0.023 0.000 1.110 98 A HN 0.459 nan 8.150 nan 0.000 0.529 99 G N -1.057 107.729 108.800 -0.022 0.000 2.176 99 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.253 99 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.253 99 G C -0.007 174.881 174.900 -0.021 0.000 0.979 99 G CA 0.258 45.347 45.100 -0.019 0.000 0.641 99 G HN 0.875 nan 8.290 nan 0.000 0.530 100 L N 1.714 122.921 121.223 -0.027 0.000 2.281 100 L HA 0.791 5.130 4.340 -0.000 0.000 0.285 100 L C 0.613 177.462 176.870 -0.035 0.000 1.074 100 L CA -0.040 54.782 54.840 -0.029 0.000 0.817 100 L CB 0.883 42.923 42.059 -0.032 0.000 1.168 100 L HN 0.710 nan 8.230 nan 0.000 0.434 101 A N 5.938 128.739 122.820 -0.032 0.000 2.290 101 A HA 0.710 5.030 4.320 -0.000 0.000 0.310 101 A C -0.673 176.887 177.584 -0.040 0.000 1.202 101 A CA -0.418 51.599 52.037 -0.034 0.000 0.837 101 A CB 0.203 19.187 19.000 -0.027 0.000 1.139 101 A HN 0.593 nan 8.150 nan 0.000 0.509 102 I N 2.003 122.546 120.570 -0.046 0.000 2.530 102 I HA 0.350 4.520 4.170 -0.000 0.000 0.297 102 I C -0.204 175.887 176.117 -0.042 0.000 1.011 102 I CA -0.407 60.862 61.300 -0.051 0.000 1.107 102 I CB 2.142 40.104 38.000 -0.063 0.000 1.285 102 I HN 0.332 nan 8.210 nan 0.000 0.436 103 V N 7.605 127.496 119.914 -0.039 0.000 2.364 103 V HA 0.380 4.500 4.120 -0.000 0.000 0.272 103 V C -2.102 173.977 176.094 -0.025 0.000 1.036 103 V CA -1.538 60.743 62.300 -0.031 0.000 0.880 103 V CB 0.802 32.610 31.823 -0.025 0.000 0.991 103 V HN 0.609 nan 8.190 nan 0.000 0.460 104 P HA 0.212 nan 4.420 nan 0.000 0.272 104 P C 0.715 178.013 177.300 -0.005 0.000 1.230 104 P CA -0.096 62.993 63.100 -0.019 0.000 0.788 104 P CB 0.547 32.216 31.700 -0.052 0.000 0.949 105 T N -2.511 112.059 114.554 0.026 0.000 3.040 105 T HA 0.632 4.981 4.350 -0.000 0.000 0.266 105 T C 0.223 174.966 174.700 0.073 0.000 1.005 105 T CA -0.117 62.013 62.100 0.049 0.000 0.906 105 T CB 0.063 68.972 68.868 0.069 0.000 1.082 105 T HN 0.516 nan 8.240 nan 0.000 0.531 106 A N 1.224 124.070 122.820 0.043 0.000 2.612 106 A HA 0.763 5.083 4.320 -0.000 0.000 0.293 106 A C -0.184 177.343 177.584 -0.095 0.000 1.075 106 A CA -0.589 51.458 52.037 0.016 0.000 0.680 106 A CB 1.216 20.269 19.000 0.089 0.000 1.279 106 A HN 0.498 nan 8.150 nan 0.000 0.411 107 T N -2.034 112.436 114.554 -0.141 0.000 2.938 107 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 107 T C 0.405 174.953 174.700 -0.253 0.000 1.028 107 T CA -0.413 61.505 62.100 -0.303 0.000 1.005 107 T CB 0.297 69.016 68.868 -0.248 0.000 1.157 107 T HN 0.436 nan 8.240 nan 0.000 0.550 108 F N 0.591 120.337 119.950 -0.340 0.000 2.307 108 F HA 0.160 4.686 4.527 -0.000 0.000 0.301 108 F C 2.505 178.267 175.800 -0.063 0.000 1.076 108 F CA 0.980 58.724 58.000 -0.426 0.000 1.383 108 F CB -1.335 37.480 39.000 -0.308 0.000 1.055 108 F HN 0.810 nan 8.300 nan 0.000 0.526 109 G N -0.941 107.914 108.800 0.091 0.000 2.492 109 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.214 109 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.214 109 G C 1.581 176.507 174.900 0.043 0.000 1.147 109 G CA 0.948 46.094 45.100 0.077 0.000 0.809 109 G HN 0.404 nan 8.290 nan 0.000 0.533 110 T N -2.761 111.797 114.554 0.006 0.000 3.081 110 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 110 T C 1.124 175.798 174.700 -0.044 0.000 1.100 110 T CA -0.156 61.938 62.100 -0.011 0.000 1.038 110 T CB -0.614 68.246 68.868 -0.013 0.000 0.962 110 T HN 0.141 nan 8.240 nan 0.000 0.516 111 C N 3.689 122.982 119.300 -0.013 0.000 2.637 111 C HA 0.434 4.894 4.460 -0.000 0.000 0.418 111 C C -2.096 172.837 174.990 -0.095 0.000 1.319 111 C CA -1.975 57.001 59.018 -0.069 0.000 1.949 111 C CB -0.263 27.586 27.740 0.182 0.000 2.639 111 C HN 0.337 nan 8.230 nan 0.000 0.594 112 P HA 0.080 nan 4.420 nan 0.000 0.266 112 P C 0.643 177.898 177.300 -0.074 0.000 1.193 112 P CA 0.253 63.241 63.100 -0.188 0.000 0.770 112 P CB 0.411 31.947 31.700 -0.273 0.000 0.836 113 R N 1.027 121.498 120.500 -0.047 0.000 2.073 113 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 113 R C -0.159 176.109 176.300 -0.054 0.000 1.120 113 R CA 1.340 57.417 56.100 -0.038 0.000 0.967 113 R CB -0.310 29.974 30.300 -0.028 0.000 0.862 113 R HN 0.556 nan 8.270 nan 0.000 0.436 114 D N 0.875 121.249 120.400 -0.044 0.000 2.303 114 D HA 0.366 5.005 4.640 -0.000 0.000 0.236 114 D C -0.276 176.010 176.300 -0.024 0.000 1.068 114 D CA -0.175 53.802 54.000 -0.038 0.000 0.830 114 D CB 1.648 42.431 40.800 -0.028 0.000 1.109 114 D HN -0.088 nan 8.370 nan 0.000 0.496 115 L N 0.647 121.857 121.223 -0.022 0.000 2.319 115 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 115 L C 1.489 178.372 176.870 0.023 0.000 1.011 115 L CA -0.700 54.148 54.840 0.012 0.000 0.818 115 L CB 1.931 44.001 42.059 0.018 0.000 1.316 115 L HN 0.231 nan 8.230 nan 0.000 0.432 116 T N -0.174 114.410 114.554 0.050 0.000 2.894 116 T HA 0.091 4.441 4.350 -0.000 0.000 0.258 116 T C 0.340 175.133 174.700 0.156 0.000 1.043 116 T CA 0.730 62.882 62.100 0.086 0.000 1.141 116 T CB 0.211 69.125 68.868 0.077 0.000 0.873 116 T HN 0.252 nan 8.240 nan 0.000 0.449 117 V N 1.796 121.761 119.914 0.084 0.000 2.686 117 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 117 V C -1.370 174.777 176.094 0.088 0.000 1.065 117 V CA -1.168 61.191 62.300 0.098 0.000 0.894 117 V CB 2.347 34.130 31.823 -0.068 0.000 1.004 117 V HN 0.173 nan 8.190 nan 0.000 0.424 118 L N 5.118 126.423 121.223 0.136 0.000 2.322 118 L HA 0.805 5.144 4.340 -0.000 0.000 0.281 118 L C -1.228 175.790 176.870 0.247 0.000 1.014 118 L CA -0.195 54.727 54.840 0.136 0.000 0.815 118 L CB 1.328 43.400 42.059 0.021 0.000 1.247 118 L HN 0.609 nan 8.230 nan 0.000 0.421 119 F N 4.687 124.709 119.950 0.120 0.000 2.578 119 F HA 0.854 5.381 4.527 -0.001 0.000 0.311 119 F C -1.079 174.812 175.800 0.152 0.000 1.094 119 F CA -0.347 57.746 58.000 0.154 0.000 0.923 119 F CB 1.885 41.025 39.000 0.233 0.000 1.230 119 F HN 0.691 nan 8.300 nan 0.000 0.450 120 A N 7.131 129.411 122.820 -0.900 0.000 2.359 120 A HA 0.795 5.115 4.320 -0.000 0.000 0.303 120 A C -3.081 173.953 177.584 -0.917 0.000 1.066 120 A CA -1.722 49.958 52.037 -0.596 0.000 0.730 120 A CB 1.561 20.428 19.000 -0.221 0.000 1.211 120 A HN 0.468 nan 8.150 nan 0.000 0.439 121 P HA 0.494 nan 4.420 nan 0.000 0.281 121 P C 0.336 177.636 177.300 -0.000 0.000 1.281 121 P CA -0.036 62.969 63.100 -0.158 0.000 0.811 121 P CB 1.608 33.349 31.700 0.069 0.000 1.154 122 G N -1.762 107.052 108.800 0.023 0.000 2.702 122 G HA2 0.707 4.667 3.960 -0.000 0.000 0.254 122 G HA3 0.707 4.667 3.960 -0.000 0.000 0.254 122 G C -0.206 174.737 174.900 0.070 0.000 1.380 122 G CA -0.502 44.645 45.100 0.079 0.000 1.042 122 G HN 0.813 nan 8.290 nan 0.000 0.557 123 G N -2.530 106.264 108.800 -0.010 0.000 2.356 123 G HA2 0.509 4.469 3.960 -0.000 0.000 0.266 123 G HA3 0.509 4.469 3.960 -0.000 0.000 0.266 123 G C 0.237 174.961 174.900 -0.293 0.000 1.312 123 G CA 1.042 46.083 45.100 -0.099 0.000 0.922 123 G HN 1.479 nan 8.290 nan 0.000 0.480 124 T N -3.258 111.109 114.554 -0.312 0.000 2.638 124 T HA 0.336 4.686 4.350 -0.000 0.000 0.169 124 T C 1.195 175.869 174.700 -0.044 0.000 0.790 124 T CA 1.368 63.122 62.100 -0.576 0.000 1.151 124 T CB -0.145 68.309 68.868 -0.690 0.000 2.581 124 T HN 0.222 nan 8.240 nan 0.000 0.391 125 D N 1.653 122.046 120.400 -0.012 0.000 2.182 125 D HA 0.034 4.674 4.640 -0.000 0.000 0.201 125 D C 2.221 178.562 176.300 0.068 0.000 0.986 125 D CA 1.561 55.604 54.000 0.072 0.000 0.847 125 D CB -0.891 39.934 40.800 0.043 0.000 0.942 125 D HN 0.645 nan 8.370 nan 0.000 0.467 126 G N -0.207 108.640 108.800 0.078 0.000 2.422 126 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 126 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 126 G C 1.694 176.626 174.900 0.053 0.000 1.140 126 G CA 1.219 46.402 45.100 0.139 0.000 0.775 126 G HN 0.236 nan 8.290 nan 0.000 0.545 127 T N 1.296 115.906 114.554 0.093 0.000 2.857 127 T HA 0.039 4.389 4.350 -0.000 0.000 0.266 127 T C 2.419 177.071 174.700 -0.081 0.000 1.048 127 T CA 0.585 62.648 62.100 -0.062 0.000 1.139 127 T CB -0.126 68.831 68.868 0.149 0.000 0.874 127 T HN 0.151 nan 8.240 nan 0.000 0.455 128 L N 0.829 122.087 121.223 0.059 0.000 2.093 128 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 128 L C 3.050 179.910 176.870 -0.017 0.000 1.085 128 L CA 1.113 55.984 54.840 0.053 0.000 0.755 128 L CB -0.675 41.451 42.059 0.111 0.000 0.904 128 L HN 0.232 nan 8.230 nan 0.000 0.435 129 A N 0.170 122.970 122.820 -0.034 0.000 1.877 129 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 129 A C 2.547 180.068 177.584 -0.106 0.000 1.186 129 A CA 1.715 53.725 52.037 -0.045 0.000 0.620 129 A CB -0.720 18.269 19.000 -0.018 0.000 0.822 129 A HN 0.382 nan 8.150 nan 0.000 0.443 130 A N -0.217 122.453 122.820 -0.249 0.000 1.933 130 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 130 A C 2.354 179.809 177.584 -0.216 0.000 1.175 130 A CA 1.895 53.731 52.037 -0.334 0.000 0.628 130 A CB -0.874 17.600 19.000 -0.878 0.000 0.814 130 A HN 1.121 nan 8.150 nan 0.000 0.444 131 A N -1.080 121.625 122.820 -0.191 0.000 2.209 131 A HA 0.194 4.513 4.320 -0.000 0.000 0.212 131 A C 1.820 179.361 177.584 -0.071 0.000 1.158 131 A CA 1.410 53.368 52.037 -0.133 0.000 0.742 131 A CB -0.281 18.660 19.000 -0.100 0.000 0.790 131 A HN 0.378 nan 8.150 nan 0.000 0.472 132 S N -0.761 114.908 115.700 -0.052 0.000 2.603 132 S HA 0.104 4.574 4.470 -0.000 0.000 0.232 132 S C -0.109 174.479 174.600 -0.019 0.000 1.016 132 S CA -0.371 57.818 58.200 -0.019 0.000 0.976 132 S CB 0.029 63.228 63.200 -0.002 0.000 0.921 132 S HN 0.645 nan 8.310 nan 0.000 0.516 133 D N 1.584 121.965 120.400 -0.031 0.000 2.316 133 D HA 0.565 5.205 4.640 -0.000 0.000 0.245 133 D C 1.078 177.372 176.300 -0.010 0.000 1.171 133 D CA -0.018 53.978 54.000 -0.007 0.000 0.856 133 D CB 1.100 41.907 40.800 0.012 0.000 1.090 133 D HN 0.067 nan 8.370 nan 0.000 0.476 134 A N 3.994 126.814 122.820 0.001 0.000 1.892 134 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 134 A C 1.935 179.513 177.584 -0.010 0.000 1.188 134 A CA 1.792 53.825 52.037 -0.006 0.000 0.631 134 A CB -0.617 18.386 19.000 0.005 0.000 0.822 134 A HN 0.790 nan 8.150 nan 0.000 0.447 135 E N -1.069 119.149 120.200 0.030 0.000 2.072 135 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 135 E C 1.998 178.526 176.600 -0.119 0.000 0.985 135 E CA 1.588 58.018 56.400 0.050 0.000 0.801 135 E CB -0.141 29.679 29.700 0.200 0.000 0.750 135 E HN 0.573 nan 8.360 nan 0.000 0.452 136 T N 1.403 115.901 114.554 -0.094 0.000 2.708 136 T HA -0.121 4.228 4.350 -0.000 0.000 0.266 136 T C 1.874 176.430 174.700 -0.240 0.000 1.037 136 T CA 1.118 63.038 62.100 -0.300 0.000 1.146 136 T CB -0.173 68.678 68.868 -0.030 0.000 0.865 136 T HN 0.153 nan 8.240 nan 0.000 0.435 137 L N 0.757 121.894 121.223 -0.142 0.000 2.046 137 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 137 L C 3.083 179.869 176.870 -0.139 0.000 1.077 137 L CA 1.216 55.977 54.840 -0.133 0.000 0.747 137 L CB -0.742 41.256 42.059 -0.101 0.000 0.896 137 L HN 0.248 nan 8.230 nan 0.000 0.432 138 A N 0.138 122.888 122.820 -0.118 0.000 1.908 138 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 138 A C 1.259 178.767 177.584 -0.127 0.000 1.181 138 A CA 0.805 52.784 52.037 -0.097 0.000 0.627 138 A CB -0.678 18.292 19.000 -0.051 0.000 0.818 138 A HN 0.292 nan 8.150 nan 0.000 0.445 142 D N 0.300 120.565 120.400 -0.226 0.000 2.078 142 D HA -0.145 4.494 4.640 -0.000 0.000 0.193 142 D C 1.973 178.129 176.300 -0.241 0.000 0.990 142 D CA 1.679 55.562 54.000 -0.196 0.000 0.827 142 D CB 0.067 40.770 40.800 -0.163 0.000 0.975 142 D HN 0.215 nan 8.370 nan 0.000 0.451 143 R N 0.104 120.366 120.500 -0.397 0.000 2.096 143 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 143 R C 2.427 178.572 176.300 -0.258 0.000 1.127 143 R CA 1.205 57.081 56.100 -0.373 0.000 0.968 143 R CB -1.332 28.585 30.300 -0.639 0.000 0.861 143 R HN 0.362 nan 8.270 nan 0.000 0.440 144 G N 0.593 109.236 108.800 -0.262 0.000 2.443 144 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 144 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 144 G C 1.495 176.310 174.900 -0.141 0.000 1.131 144 G CA 0.723 45.713 45.100 -0.184 0.000 0.775 144 G HN 0.419 nan 8.290 nan 0.000 0.547 145 A N 0.184 122.924 122.820 -0.134 0.000 2.121 145 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 145 A C 2.309 179.843 177.584 -0.084 0.000 1.154 145 A CA 1.064 53.043 52.037 -0.096 0.000 0.679 145 A CB -0.095 18.853 19.000 -0.086 0.000 0.795 145 A HN 0.376 nan 8.150 nan 0.000 0.458 146 R N -1.491 118.952 120.500 -0.096 0.000 2.487 146 R HA 0.337 4.677 4.340 -0.000 0.000 0.272 146 R C 0.503 176.755 176.300 -0.081 0.000 0.928 146 R CA 0.392 56.444 56.100 -0.080 0.000 1.077 146 R CB 0.370 30.627 30.300 -0.072 0.000 1.265 146 R HN 0.338 nan 8.270 nan 0.000 0.537 147 A N 1.761 124.528 122.820 -0.088 0.000 2.477 147 A HA 0.030 4.350 4.320 -0.000 0.000 0.246 147 A C 1.026 178.555 177.584 -0.092 0.000 1.078 147 A CA 0.040 52.036 52.037 -0.067 0.000 0.770 147 A CB 0.524 19.494 19.000 -0.050 0.000 1.011 147 A HN 0.195 nan 8.150 nan 0.000 0.494 148 K N 0.824 121.160 120.400 -0.106 0.000 2.097 148 K HA -0.077 4.242 4.320 -0.000 0.000 0.205 148 K C -0.765 175.556 176.600 -0.465 0.000 1.050 148 K CA 1.288 57.404 56.287 -0.284 0.000 0.938 148 K CB -0.115 32.215 32.500 -0.282 0.000 0.718 148 K HN 0.721 nan 8.250 nan 0.000 0.442 149 Y N -0.226 120.080 120.300 0.009 0.000 2.442 149 Y HA 0.405 4.955 4.550 -0.000 0.000 0.344 149 Y C -0.558 175.364 175.900 0.036 0.000 0.976 149 Y CA -0.964 57.159 58.100 0.037 0.000 1.040 149 Y CB 1.614 40.122 38.460 0.080 0.000 1.228 149 Y HN -0.167 nan 8.280 nan 0.000 0.451 150 I N 3.757 124.427 120.570 0.166 0.000 2.355 150 I HA 0.481 4.650 4.170 -0.000 0.000 0.288 150 I C -0.336 175.861 176.117 0.132 0.000 0.999 150 I CA -0.353 60.990 61.300 0.071 0.000 1.163 150 I CB 1.455 39.410 38.000 -0.075 0.000 1.316 150 I HN 0.730 nan 8.210 nan 0.000 0.454 151 T N 1.898 116.559 114.554 0.179 0.000 2.865 151 T HA 0.869 5.218 4.350 -0.000 0.000 0.294 151 T C -0.463 174.220 174.700 -0.028 0.000 1.119 151 T CA -0.721 61.505 62.100 0.211 0.000 1.007 151 T CB 2.175 71.416 68.868 0.622 0.000 1.225 151 T HN 0.629 nan 8.240 nan 0.000 0.515 152 S N -0.585 114.968 115.700 -0.245 0.000 2.595 152 S HA 0.696 5.166 4.470 -0.000 0.000 0.270 152 S C -1.796 172.508 174.600 -0.493 0.000 1.145 152 S CA -0.802 57.086 58.200 -0.520 0.000 0.825 152 S CB 1.258 64.256 63.200 -0.337 0.000 1.107 152 S HN 1.025 nan 8.310 nan 0.000 0.461 153 V N 1.017 120.695 119.914 -0.394 0.000 2.789 153 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 153 V C 1.000 177.050 176.094 -0.072 0.000 1.073 153 V CA 0.204 62.397 62.300 -0.178 0.000 0.921 153 V CB 0.868 32.707 31.823 0.027 0.000 1.009 153 V HN 1.733 nan 8.190 nan 0.000 0.426 154 C N 2.933 122.234 119.300 0.001 0.000 0.168 154 C HA -0.265 4.194 4.460 -0.000 0.000 0.017 154 C C 2.569 177.600 174.990 0.068 0.000 0.171 154 C CA 1.471 60.530 59.018 0.070 0.000 0.499 154 C CB -1.408 26.376 27.740 0.073 0.000 3.212 154 C HN 1.635 nan 8.230 nan 0.000 1.118 155 S N 1.239 116.996 115.700 0.094 0.000 2.595 155 S HA 0.139 4.609 4.470 -0.000 0.000 0.235 155 S C 1.550 176.195 174.600 0.074 0.000 0.974 155 S CA 1.787 60.070 58.200 0.138 0.000 0.942 155 S CB -0.623 62.726 63.200 0.249 0.000 0.766 155 S HN 1.938 nan 8.310 nan 0.000 0.536 156 G N 2.227 111.028 108.800 0.002 0.000 2.470 156 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 156 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 156 G C 1.556 176.396 174.900 -0.101 0.000 1.121 156 G CA 0.862 45.922 45.100 -0.068 0.000 0.766 156 G HN 0.769 nan 8.290 nan 0.000 0.553 157 S N 0.279 115.938 115.700 -0.067 0.000 2.507 157 S HA 0.103 4.572 4.470 -0.000 0.000 0.235 157 S C 2.109 176.667 174.600 -0.071 0.000 0.988 157 S CA 0.401 58.561 58.200 -0.065 0.000 0.944 157 S CB -0.164 63.029 63.200 -0.011 0.000 0.762 157 S HN 0.330 nan 8.310 nan 0.000 0.526 158 L N 0.464 121.665 121.223 -0.036 0.000 2.156 158 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 158 L C 2.378 179.065 176.870 -0.305 0.000 1.095 158 L CA 0.946 55.751 54.840 -0.058 0.000 0.770 158 L CB -0.523 41.585 42.059 0.080 0.000 0.914 158 L HN 0.311 nan 8.230 nan 0.000 0.439 159 I N -0.253 120.192 120.570 -0.210 0.000 2.252 159 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 159 I C 2.399 178.344 176.117 -0.287 0.000 1.102 159 I CA 1.173 62.331 61.300 -0.237 0.000 1.385 159 I CB -0.170 37.736 38.000 -0.157 0.000 1.064 159 I HN 0.200 nan 8.210 nan 0.000 0.414 160 L N 0.409 121.483 121.223 -0.248 0.000 2.046 160 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 160 L C 2.679 179.365 176.870 -0.307 0.000 1.077 160 L CA 1.655 56.356 54.840 -0.232 0.000 0.747 160 L CB -1.233 40.721 42.059 -0.174 0.000 0.896 160 L HN 0.330 nan 8.230 nan 0.000 0.432 161 G N -0.404 108.125 108.800 -0.452 0.000 2.404 161 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 161 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 161 G C 1.753 176.042 174.900 -1.019 0.000 1.174 161 G CA 0.706 45.412 45.100 -0.658 0.000 0.780 161 G HN 0.451 nan 8.290 nan 0.000 0.537 162 A N 0.836 122.851 122.820 -1.342 0.000 2.070 162 A HA 0.369 4.689 4.320 -0.000 0.000 0.220 162 A C 2.525 179.922 177.584 -0.312 0.000 1.159 162 A CA 1.896 53.486 52.037 -0.746 0.000 0.656 162 A CB -0.394 18.325 19.000 -0.467 0.000 0.800 162 A HN 0.768 nan 8.150 nan 0.000 0.453 163 A N -1.644 120.996 122.820 -0.299 0.000 2.251 163 A HA 0.422 4.742 4.320 -0.000 0.000 0.209 163 A C 1.676 179.173 177.584 -0.145 0.000 1.187 163 A CA 1.063 52.986 52.037 -0.191 0.000 0.823 163 A CB -0.925 17.959 19.000 -0.194 0.000 0.846 163 A HN 1.841 nan 8.150 nan 0.000 0.486 164 G N -1.542 107.176 108.800 -0.137 0.000 2.160 164 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 164 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 164 G C 0.293 175.160 174.900 -0.054 0.000 1.022 164 G CA 0.396 45.461 45.100 -0.059 0.000 0.741 164 G HN 0.376 nan 8.290 nan 0.000 0.508 165 L N -0.557 120.604 121.223 -0.103 0.000 2.607 165 L HA 0.458 4.798 4.340 -0.000 0.000 0.228 165 L C 1.768 178.556 176.870 -0.136 0.000 1.123 165 L CA 0.665 55.427 54.840 -0.130 0.000 0.890 165 L CB 0.267 42.219 42.059 -0.178 0.000 1.103 165 L HN 0.416 nan 8.230 nan 0.000 0.468 166 L N -0.658 120.567 121.223 0.003 0.000 3.218 166 L HA 0.223 4.562 4.340 -0.000 0.000 0.279 166 L C 0.212 177.274 176.870 0.320 0.000 1.287 166 L CA -0.197 54.730 54.840 0.146 0.000 1.024 166 L CB 0.065 42.187 42.059 0.105 0.000 1.409 166 L HN 0.012 nan 8.230 nan 0.000 0.580 167 K N 1.397 121.991 120.400 0.323 0.000 2.294 167 K HA 0.303 4.623 4.320 -0.000 0.000 0.288 167 K C 1.149 177.834 176.600 0.141 0.000 1.072 167 K CA 0.540 56.954 56.287 0.210 0.000 0.960 167 K CB 0.432 33.017 32.500 0.142 0.000 1.043 167 K HN 0.386 nan 8.250 nan 0.000 0.455 168 G N 2.417 111.256 108.800 0.065 0.000 2.159 168 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.256 168 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.256 168 G C -0.522 174.273 174.900 -0.175 0.000 0.977 168 G CA -0.165 44.888 45.100 -0.078 0.000 0.652 168 G HN 0.542 nan 8.290 nan 0.000 0.531 169 Y N 0.703 121.028 120.300 0.043 0.000 2.323 169 Y HA 0.558 5.108 4.550 -0.001 0.000 0.331 169 Y C 1.045 176.978 175.900 0.055 0.000 1.092 169 Y CA -0.661 57.467 58.100 0.046 0.000 1.150 169 Y CB 1.091 39.578 38.460 0.044 0.000 1.200 169 Y HN 0.007 nan 8.280 nan 0.000 0.472 170 K N 2.195 122.712 120.400 0.195 0.000 2.326 170 K HA 0.684 5.004 4.320 -0.000 0.000 0.275 170 K C -0.673 176.024 176.600 0.161 0.000 1.018 170 K CA -0.221 56.152 56.287 0.144 0.000 0.962 170 K CB 0.638 33.204 32.500 0.110 0.000 0.953 170 K HN 0.754 nan 8.250 nan 0.000 0.475 171 A N 1.505 124.402 122.820 0.129 0.000 2.605 171 A HA 0.471 4.791 4.320 -0.000 0.000 0.294 171 A C -0.876 176.765 177.584 0.095 0.000 1.062 171 A CA -0.640 51.463 52.037 0.111 0.000 0.682 171 A CB 1.875 20.938 19.000 0.105 0.000 1.278 171 A HN 0.586 nan 8.150 nan 0.000 0.410 172 T N -0.535 114.067 114.554 0.081 0.000 2.870 172 T HA 0.904 5.253 4.350 -0.000 0.000 0.277 172 T C 0.093 174.836 174.700 0.072 0.000 1.000 172 T CA 0.398 62.546 62.100 0.080 0.000 0.982 172 T CB 1.455 70.371 68.868 0.079 0.000 1.249 172 T HN 1.970 nan 8.240 nan 0.000 0.589 173 S N -1.268 114.482 115.700 0.083 0.000 2.671 173 S HA 0.281 4.751 4.470 -0.000 0.000 0.270 173 S C -1.674 172.995 174.600 0.115 0.000 1.166 173 S CA -0.680 57.576 58.200 0.093 0.000 0.868 173 S CB 0.276 63.542 63.200 0.110 0.000 1.190 173 S HN 0.858 nan 8.310 nan 0.000 0.494 174 H N 1.853 120.943 119.070 0.033 0.000 2.771 174 H HA 0.100 4.656 4.556 0.000 0.000 0.364 174 H C 1.395 176.726 175.328 0.005 0.000 1.133 174 H CA 0.994 57.021 56.048 -0.035 0.000 1.423 174 H CB 0.378 30.059 29.762 -0.135 0.000 1.425 174 H HN 0.841 nan 8.280 nan 0.000 0.606 175 W N 3.245 124.400 121.300 -0.242 0.000 2.421 175 W HA -0.148 4.512 4.660 0.000 0.000 0.270 175 W C 1.290 177.889 176.519 0.132 0.000 1.233 175 W CA 0.906 58.221 57.345 -0.051 0.000 1.226 175 W CB -0.964 28.421 29.460 -0.126 0.000 1.121 175 W HN 0.491 nan 8.180 nan 0.000 0.579 176 S N 1.037 116.755 115.700 0.029 0.000 2.515 176 S HA -0.117 4.352 4.470 -0.000 0.000 0.231 176 S C 1.549 176.210 174.600 0.101 0.000 0.987 176 S CA 0.944 59.177 58.200 0.055 0.000 0.936 176 S CB -1.157 61.934 63.200 -0.182 0.000 0.766 176 S HN 0.429 nan 8.310 nan 0.000 0.528 177 C N -1.133 118.231 119.300 0.107 0.000 3.722 177 C HA 0.555 5.015 4.460 -0.000 0.000 0.279 177 C C 1.834 176.846 174.990 0.038 0.000 1.819 177 C CA -0.657 58.353 59.018 -0.014 0.000 1.744 177 C CB -1.142 26.521 27.740 -0.128 0.000 3.247 177 C HN 0.497 nan 8.230 nan 0.000 0.549 178 R N 1.922 122.476 120.500 0.090 0.000 2.083 178 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 178 R C 1.480 177.814 176.300 0.056 0.000 1.137 178 R CA 2.393 58.547 56.100 0.090 0.000 0.951 178 R CB -0.233 30.133 30.300 0.110 0.000 0.851 178 R HN 0.528 nan 8.270 nan 0.000 0.434 179 D N 0.053 120.461 120.400 0.013 0.000 2.263 179 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 179 D C 1.600 177.844 176.300 -0.094 0.000 0.971 179 D CA 1.156 55.130 54.000 -0.043 0.000 0.867 179 D CB -0.076 40.667 40.800 -0.096 0.000 0.929 179 D HN 0.400 nan 8.370 nan 0.000 0.492 180 A N 0.850 123.611 122.820 -0.098 0.000 2.019 180 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 180 A C 2.325 179.950 177.584 0.069 0.000 1.164 180 A CA 0.653 52.639 52.037 -0.085 0.000 0.644 180 A CB -0.700 18.252 19.000 -0.080 0.000 0.805 180 A HN 0.231 nan 8.150 nan 0.000 0.449 181 L N -0.840 120.466 121.223 0.137 0.000 2.189 181 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 181 L C 2.997 179.995 176.870 0.212 0.000 1.097 181 L CA 0.947 55.945 54.840 0.263 0.000 0.764 181 L CB -0.616 41.574 42.059 0.218 0.000 0.900 181 L HN 0.461 nan 8.230 nan 0.000 0.436 182 A N 0.463 123.388 122.820 0.176 0.000 1.978 182 A HA -0.153 4.166 4.320 -0.000 0.000 0.220 182 A C 2.381 180.041 177.584 0.126 0.000 1.170 182 A CA 1.686 53.834 52.037 0.186 0.000 0.636 182 A CB -1.082 18.055 19.000 0.229 0.000 0.810 182 A HN 0.464 nan 8.150 nan 0.000 0.448 183 G N -1.866 106.980 108.800 0.078 0.000 2.471 183 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.219 183 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.219 183 G C 0.893 175.560 174.900 -0.387 0.000 1.125 183 G CA 0.747 45.604 45.100 -0.406 0.000 0.775 183 G HN 0.462 nan 8.290 nan 0.000 0.548 184 F N 0.231 120.196 119.950 0.025 0.000 2.693 184 F HA 0.377 4.904 4.527 -0.001 0.000 0.303 184 F C 1.904 177.716 175.800 0.021 0.000 1.097 184 F CA -0.301 57.704 58.000 0.008 0.000 1.330 184 F CB 0.388 39.401 39.000 0.021 0.000 1.067 184 F HN 0.209 nan 8.300 nan 0.000 0.565 185 G N 0.066 108.955 108.800 0.147 0.000 2.157 185 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.239 185 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.239 185 G C 0.426 175.407 174.900 0.135 0.000 0.982 185 G CA -0.100 45.066 45.100 0.112 0.000 0.650 185 G HN 0.648 nan 8.290 nan 0.000 0.527 186 A N -0.473 122.453 122.820 0.176 0.000 2.257 186 A HA 0.827 5.147 4.320 -0.000 0.000 0.289 186 A C 0.282 177.944 177.584 0.130 0.000 1.095 186 A CA -0.326 51.815 52.037 0.172 0.000 0.836 186 A CB 0.594 19.715 19.000 0.200 0.000 1.111 186 A HN 0.763 nan 8.150 nan 0.000 0.497 187 I N 1.414 122.055 120.570 0.117 0.000 2.371 187 I HA 0.240 4.410 4.170 -0.000 0.000 0.282 187 I C -2.402 173.770 176.117 0.092 0.000 1.031 187 I CA -1.900 59.454 61.300 0.089 0.000 1.180 187 I CB 1.595 39.635 38.000 0.067 0.000 1.336 187 I HN 0.326 nan 8.210 nan 0.000 0.467 188 P HA 0.023 nan 4.420 nan 0.000 0.263 188 P C -0.762 176.581 177.300 0.071 0.000 1.195 188 P CA 0.411 63.560 63.100 0.082 0.000 0.762 188 P CB 0.431 32.172 31.700 0.068 0.000 0.799 189 T N 2.832 117.431 114.554 0.075 0.000 2.840 189 T HA 0.219 4.568 4.350 -0.000 0.000 0.287 189 T C -0.318 174.423 174.700 0.068 0.000 0.991 189 T CA -0.594 61.546 62.100 0.068 0.000 0.964 189 T CB 1.014 69.926 68.868 0.073 0.000 0.954 189 T HN 0.315 nan 8.240 nan 0.000 0.438 190 E N 2.355 122.590 120.200 0.058 0.000 1.893 190 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 190 E C -0.650 175.983 176.600 0.055 0.000 1.129 190 E CA -0.395 56.039 56.400 0.058 0.000 0.904 190 E CB -0.034 29.694 29.700 0.046 0.000 1.077 190 E HN 0.773 nan 8.360 nan 0.000 0.407 191 A N 3.697 126.556 122.820 0.065 0.000 2.594 191 A HA 0.322 4.642 4.320 -0.000 0.000 0.295 191 A C 0.374 178.004 177.584 0.076 0.000 1.071 191 A CA -0.721 51.355 52.037 0.065 0.000 0.685 191 A CB 1.521 20.561 19.000 0.068 0.000 1.285 191 A HN 0.666 nan 8.150 nan 0.000 0.405 192 R N -0.088 120.459 120.500 0.079 0.000 2.092 192 R HA 0.113 4.452 4.340 -0.000 0.000 0.231 192 R C -0.340 176.027 176.300 0.111 0.000 1.119 192 R CA 1.767 57.922 56.100 0.092 0.000 0.970 192 R CB -0.000 30.355 30.300 0.093 0.000 0.864 192 R HN 0.522 nan 8.270 nan 0.000 0.440 193 V N 1.033 121.017 119.914 0.116 0.000 2.623 193 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 193 V C -1.017 175.155 176.094 0.130 0.000 1.054 193 V CA -0.823 61.566 62.300 0.149 0.000 0.882 193 V CB 2.085 34.011 31.823 0.172 0.000 1.002 193 V HN -0.188 nan 8.190 nan 0.000 0.424 194 V N 5.122 125.118 119.914 0.138 0.000 2.487 194 V HA 0.618 4.738 4.120 -0.000 0.000 0.298 194 V C -0.167 176.016 176.094 0.148 0.000 1.028 194 V CA -0.715 61.660 62.300 0.125 0.000 0.860 194 V CB 2.021 33.910 31.823 0.110 0.000 0.991 194 V HN 0.879 nan 8.190 nan 0.000 0.427 195 R N 2.807 123.390 120.500 0.139 0.000 2.534 195 R HA 0.609 4.948 4.340 -0.000 0.000 0.301 195 R C -1.750 174.641 176.300 0.153 0.000 0.961 195 R CA -0.462 55.732 56.100 0.156 0.000 0.871 195 R CB 1.544 31.931 30.300 0.145 0.000 1.170 195 R HN 0.756 nan 8.270 nan 0.000 0.446 196 D N 4.245 124.759 120.400 0.190 0.000 2.402 196 D HA 0.325 4.965 4.640 -0.000 0.000 0.252 196 D C -0.177 176.284 176.300 0.268 0.000 1.294 196 D CA -0.203 53.924 54.000 0.212 0.000 0.948 196 D CB 0.667 41.624 40.800 0.262 0.000 1.202 196 D HN 0.788 nan 8.370 nan 0.000 0.561 197 R N 1.520 122.137 120.500 0.195 0.000 3.934 197 R HA -0.281 4.059 4.340 -0.000 0.000 0.384 197 R C 0.822 177.232 176.300 0.182 0.000 0.241 197 R CA 1.937 58.150 56.100 0.187 0.000 1.241 197 R CB -1.167 29.289 30.300 0.260 0.000 0.999 197 R HN 0.608 nan 8.270 nan 0.000 0.562 198 N N 1.836 120.628 118.700 0.152 0.000 2.276 198 N HA 0.058 4.798 4.740 -0.000 0.000 0.212 198 N C -0.590 174.993 175.510 0.122 0.000 1.127 198 N CA 0.271 53.384 53.050 0.106 0.000 0.834 198 N CB 0.435 38.883 38.487 -0.065 0.000 1.014 198 N HN 0.166 nan 8.380 nan 0.000 0.491 199 R N 0.660 121.221 120.500 0.101 0.000 2.265 199 R HA 0.523 4.862 4.340 -0.000 0.000 0.328 199 R C -0.628 175.768 176.300 0.160 0.000 0.969 199 R CA -0.232 55.891 56.100 0.040 0.000 0.832 199 R CB 0.990 31.218 30.300 -0.120 0.000 1.139 199 R HN 0.191 nan 8.270 nan 0.000 0.457 200 I N 2.693 123.390 120.570 0.212 0.000 2.439 200 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 200 I C -0.303 175.958 176.117 0.240 0.000 1.021 200 I CA -0.665 60.803 61.300 0.281 0.000 1.091 200 I CB 2.190 40.419 38.000 0.382 0.000 1.242 200 I HN 0.586 nan 8.210 nan 0.000 0.439 201 T N 1.616 116.256 114.554 0.144 0.000 2.893 201 T HA 0.782 5.132 4.350 -0.000 0.000 0.291 201 T C -0.138 174.566 174.700 0.005 0.000 1.028 201 T CA -0.836 61.258 62.100 -0.010 0.000 0.995 201 T CB 2.118 70.986 68.868 -0.000 0.000 1.051 201 T HN 0.645 nan 8.240 nan 0.000 0.470 202 G N 0.207 108.922 108.800 -0.142 0.000 2.432 202 G HA2 0.690 4.649 3.960 -0.000 0.000 0.331 202 G HA3 0.690 4.649 3.960 -0.000 0.000 0.331 202 G C 0.130 175.036 174.900 0.010 0.000 1.170 202 G CA -0.596 44.494 45.100 -0.015 0.000 0.943 202 G HN 1.073 nan 8.290 nan 0.000 0.483 203 A N 0.446 123.303 122.820 0.063 0.000 2.645 203 A HA 0.741 5.061 4.320 -0.000 0.000 0.245 203 A C 1.359 178.987 177.584 0.073 0.000 1.758 203 A CA 0.367 52.444 52.037 0.068 0.000 0.850 203 A CB -0.744 18.303 19.000 0.079 0.000 1.656 203 A HN 1.596 nan 8.150 nan 0.000 0.641 204 G N -2.108 106.729 108.800 0.060 0.000 2.484 204 G HA2 0.387 4.346 3.960 -0.000 0.000 0.235 204 G HA3 0.387 4.346 3.960 -0.000 0.000 0.235 204 G C 0.866 175.849 174.900 0.138 0.000 1.282 204 G CA 0.266 45.432 45.100 0.112 0.000 0.857 204 G HN 1.365 nan 8.290 nan 0.000 0.571 205 V N 1.385 121.397 119.914 0.162 0.000 2.003 205 V HA -0.434 3.686 4.120 -0.000 0.000 0.152 205 V C 3.119 179.276 176.094 0.105 0.000 0.897 205 V CA 3.960 66.330 62.300 0.118 0.000 2.060 205 V CB -1.901 29.991 31.823 0.115 0.000 0.878 205 V HN 1.273 nan 8.190 nan 0.000 0.409 206 T N -0.769 113.850 114.554 0.107 0.000 2.946 206 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 206 T C 1.589 176.354 174.700 0.109 0.000 1.104 206 T CA 2.025 64.186 62.100 0.100 0.000 1.114 206 T CB -0.599 68.336 68.868 0.112 0.000 0.867 206 T HN 1.191 nan 8.240 nan 0.000 0.513 207 A N 1.548 124.439 122.820 0.119 0.000 2.076 207 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 207 A C 2.648 180.324 177.584 0.153 0.000 1.160 207 A CA 1.363 53.479 52.037 0.132 0.000 0.653 207 A CB -1.544 17.527 19.000 0.118 0.000 0.801 207 A HN 0.630 nan 8.150 nan 0.000 0.455 208 G N -0.051 108.832 108.800 0.138 0.000 2.450 208 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 208 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 208 G C 1.473 176.454 174.900 0.134 0.000 1.130 208 G CA 1.066 46.280 45.100 0.190 0.000 0.760 208 G HN 0.481 nan 8.290 nan 0.000 0.557 209 L N 0.249 121.473 121.223 0.001 0.000 2.056 209 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 209 L C 2.468 179.257 176.870 -0.135 0.000 1.078 209 L CA 1.138 55.855 54.840 -0.205 0.000 0.749 209 L CB -0.280 41.504 42.059 -0.457 0.000 0.901 209 L HN 0.092 nan 8.230 nan 0.000 0.433 210 D N -0.354 120.085 120.400 0.065 0.000 2.144 210 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 210 D C 1.896 178.244 176.300 0.080 0.000 0.978 210 D CA 1.074 55.155 54.000 0.135 0.000 0.833 210 D CB -0.150 40.762 40.800 0.188 0.000 0.961 210 D HN 0.238 nan 8.370 nan 0.000 0.470 211 F N 1.870 121.809 119.950 -0.019 0.000 2.102 211 F HA -0.066 4.461 4.527 -0.001 0.000 0.298 211 F C 2.187 177.904 175.800 -0.139 0.000 1.105 211 F CA 2.032 60.014 58.000 -0.030 0.000 1.239 211 F CB -0.604 38.411 39.000 0.025 0.000 0.991 211 F HN -0.066 nan 8.300 nan 0.000 0.474 212 G N 0.835 109.360 108.800 -0.457 0.000 2.421 212 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 212 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 212 G C 1.591 176.150 174.900 -0.567 0.000 1.171 212 G CA 0.964 45.597 45.100 -0.777 0.000 0.775 212 G HN 0.442 nan 8.290 nan 0.000 0.543 213 L N 1.365 122.398 121.223 -0.318 0.000 2.083 213 L HA 0.129 4.469 4.340 -0.000 0.000 0.209 213 L C 1.934 178.698 176.870 -0.176 0.000 1.083 213 L CA 0.808 55.538 54.840 -0.184 0.000 0.752 213 L CB -0.643 41.392 42.059 -0.040 0.000 0.899 213 L HN 0.099 nan 8.230 nan 0.000 0.433 217 A N 0.431 123.181 122.820 -0.117 0.000 1.930 217 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 217 A C 1.828 179.352 177.584 -0.101 0.000 1.175 217 A CA 2.427 54.413 52.037 -0.084 0.000 0.627 217 A CB -0.276 18.690 19.000 -0.056 0.000 0.815 217 A HN 0.635 nan 8.150 nan 0.000 0.443 218 E N 0.448 120.571 120.200 -0.129 0.000 2.051 218 E HA -0.141 4.208 4.350 -0.000 0.000 0.192 218 E C 1.777 178.312 176.600 -0.109 0.000 0.991 218 E CA 1.505 57.834 56.400 -0.118 0.000 0.799 218 E CB -0.430 29.151 29.700 -0.199 0.000 0.748 218 E HN 0.584 nan 8.360 nan 0.000 0.449 219 L N -0.599 120.528 121.223 -0.159 0.000 2.109 219 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 219 L C 2.285 179.065 176.870 -0.152 0.000 1.086 219 L CA 0.774 55.536 54.840 -0.129 0.000 0.760 219 L CB -0.240 41.732 42.059 -0.145 0.000 0.910 219 L HN 0.046 nan 8.230 nan 0.000 0.437 220 R N -0.236 120.136 120.500 -0.213 0.000 2.091 220 R HA 0.312 4.652 4.340 -0.000 0.000 0.121 220 R C -0.484 175.723 176.300 -0.155 0.000 1.812 220 R CA 0.150 56.096 56.100 -0.256 0.000 1.565 220 R CB -0.579 29.403 30.300 -0.531 0.000 1.305 220 R HN 0.189 nan 8.270 nan 0.000 0.467 221 D N -1.506 118.821 120.400 -0.123 0.000 2.677 221 D HA 0.054 4.694 4.640 -0.000 0.000 0.298 221 D C 0.401 176.680 176.300 -0.034 0.000 1.250 221 D CA -0.634 53.321 54.000 -0.074 0.000 0.888 221 D CB 0.760 41.509 40.800 -0.085 0.000 1.397 221 D HN 0.120 nan 8.370 nan 0.000 0.461 222 Q N -0.697 119.086 119.800 -0.029 0.000 2.124 222 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 222 Q C 1.193 177.193 176.000 -0.001 0.000 0.977 222 Q CA 2.138 57.934 55.803 -0.012 0.000 0.850 222 Q CB -0.187 28.543 28.738 -0.014 0.000 0.901 222 Q HN 0.630 nan 8.270 nan 0.000 0.429 223 T N -0.223 114.318 114.554 -0.022 0.000 2.746 223 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 223 T C 1.279 175.964 174.700 -0.024 0.000 1.039 223 T CA 1.376 63.457 62.100 -0.032 0.000 1.142 223 T CB -0.477 68.347 68.868 -0.073 0.000 0.866 223 T HN 0.441 nan 8.240 nan 0.000 0.444 224 Y N 1.723 121.919 120.300 -0.173 0.000 2.181 224 Y HA -0.078 4.471 4.550 -0.001 0.000 0.288 224 Y C 2.590 178.461 175.900 -0.048 0.000 1.146 224 Y CA 1.107 59.117 58.100 -0.152 0.000 1.164 224 Y CB -0.420 37.916 38.460 -0.207 0.000 0.982 224 Y HN 0.198 nan 8.280 nan 0.000 0.515 225 A N 0.202 123.135 122.820 0.188 0.000 1.933 225 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 225 A C 1.986 179.606 177.584 0.060 0.000 1.175 225 A CA 1.990 54.094 52.037 0.111 0.000 0.628 225 A CB -0.680 18.344 19.000 0.040 0.000 0.814 225 A HN 0.648 nan 8.150 nan 0.000 0.444 226 E N -0.913 119.309 120.200 0.038 0.000 2.106 226 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 226 E C 2.021 178.633 176.600 0.021 0.000 0.984 226 E CA 1.139 57.555 56.400 0.027 0.000 0.806 226 E CB -0.374 29.336 29.700 0.017 0.000 0.750 226 E HN 0.690 nan 8.360 nan 0.000 0.458 227 C N 0.742 120.044 119.300 0.003 0.000 2.429 227 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 227 C C 2.923 177.903 174.990 -0.016 0.000 1.262 227 C CA 0.865 59.877 59.018 -0.011 0.000 1.733 227 C CB -0.897 26.822 27.740 -0.034 0.000 2.010 227 C HN 0.527 nan 8.230 nan 0.000 0.483 228 A N -0.303 122.510 122.820 -0.011 0.000 1.933 228 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 228 A C 2.152 179.753 177.584 0.028 0.000 1.175 228 A CA 1.873 53.918 52.037 0.013 0.000 0.628 228 A CB -0.743 18.289 19.000 0.055 0.000 0.814 228 A HN 0.739 nan 8.150 nan 0.000 0.444 229 Q N -1.034 118.796 119.800 0.050 0.000 2.079 229 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 229 Q C 1.055 177.102 176.000 0.079 0.000 0.974 229 Q CA 0.774 56.634 55.803 0.095 0.000 0.840 229 Q CB -0.221 28.581 28.738 0.106 0.000 0.898 229 Q HN 0.537 nan 8.270 nan 0.000 0.430 233 E N 0.780 121.024 120.200 0.073 0.000 2.269 233 E HA -0.248 4.102 4.350 -0.000 0.000 0.223 233 E C -0.933 175.746 176.600 0.132 0.000 1.244 233 E CA 0.617 57.061 56.400 0.074 0.000 0.713 233 E CB -1.459 28.270 29.700 0.048 0.000 1.178 233 E HN 0.707 nan 8.360 nan 0.000 0.370 234 Y N 1.585 121.881 120.300 -0.007 0.000 2.570 234 Y HA 0.236 4.787 4.550 0.001 0.000 0.336 234 Y C -0.089 175.808 175.900 -0.006 0.000 1.284 234 Y CA -0.781 57.315 58.100 -0.006 0.000 1.761 234 Y CB 0.136 38.590 38.460 -0.009 0.000 1.724 234 Y HN 0.030 nan 8.280 nan 0.000 0.455 235 D N 6.231 126.548 120.400 -0.139 0.000 2.552 235 D HA 0.250 4.890 4.640 -0.000 0.000 0.285 235 D C -2.684 173.523 176.300 -0.155 0.000 1.206 235 D CA -1.540 52.339 54.000 -0.201 0.000 0.826 235 D CB 0.620 41.363 40.800 -0.095 0.000 1.179 235 D HN 0.265 nan 8.370 nan 0.000 0.508 236 P HA 0.204 nan 4.420 nan 0.000 0.267 236 P C -0.512 176.742 177.300 -0.077 0.000 1.200 236 P CA 0.056 63.099 63.100 -0.096 0.000 0.772 236 P CB 1.044 32.691 31.700 -0.088 0.000 0.855 237 D N 1.839 122.211 120.400 -0.047 0.000 2.735 237 D HA 0.287 4.927 4.640 -0.000 0.000 0.291 237 D C -2.390 173.872 176.300 -0.063 0.000 1.205 237 D CA -1.636 52.331 54.000 -0.055 0.000 0.777 237 D CB -0.319 40.447 40.800 -0.055 0.000 1.234 237 D HN 0.078 nan 8.370 nan 0.000 0.520 238 P HA 0.117 nan 4.420 nan 0.000 0.262 238 P C -1.680 175.529 177.300 -0.152 0.000 1.182 238 P CA -0.800 62.264 63.100 -0.059 0.000 0.761 238 P CB 0.568 32.266 31.700 -0.002 0.000 0.795 239 P HA -0.024 nan 4.420 nan 0.000 0.230 239 P C -0.269 176.502 177.300 -0.882 0.000 1.158 239 P CA 1.085 63.801 63.100 -0.641 0.000 0.769 239 P CB 0.254 31.434 31.700 -0.866 0.000 0.807 240 F N -0.979 118.979 119.950 0.014 0.000 2.664 240 F HA 0.437 4.963 4.527 -0.001 0.000 0.329 240 F C 0.812 176.616 175.800 0.006 0.000 1.090 240 F CA -1.336 56.671 58.000 0.011 0.000 0.978 240 F CB 0.214 39.223 39.000 0.015 0.000 1.378 240 F HN -0.389 nan 8.300 nan 0.000 0.495 241 N N 0.135 118.962 118.700 0.211 0.000 2.598 241 N HA 0.472 5.212 4.740 -0.000 0.000 0.309 241 N C -0.684 174.864 175.510 0.063 0.000 1.645 241 N CA 0.100 53.210 53.050 0.099 0.000 0.936 241 N CB 0.455 38.979 38.487 0.062 0.000 1.323 241 N HN 0.647 nan 8.380 nan 0.000 0.497 242 A N -0.800 122.067 122.820 0.078 0.000 2.701 242 A HA 0.462 4.781 4.320 -0.000 0.000 0.297 242 A C 1.463 179.063 177.584 0.027 0.000 1.197 242 A CA -0.172 51.877 52.037 0.019 0.000 0.963 242 A CB -0.254 18.743 19.000 -0.005 0.000 1.175 242 A HN 0.319 nan 8.150 nan 0.000 0.531 243 G N 0.006 108.833 108.800 0.044 0.000 2.813 243 G HA2 0.278 4.238 3.960 -0.000 0.000 0.209 243 G HA3 0.278 4.238 3.960 -0.000 0.000 0.209 243 G C 0.744 175.659 174.900 0.025 0.000 1.150 243 G CA 1.003 46.138 45.100 0.057 0.000 0.785 243 G HN 0.868 nan 8.290 nan 0.000 0.535 247 T N -1.646 112.865 114.554 -0.072 0.000 2.959 247 T HA 0.481 4.831 4.350 -0.000 0.000 0.254 247 T C 0.934 175.595 174.700 -0.065 0.000 1.003 247 T CA 0.306 62.375 62.100 -0.052 0.000 0.950 247 T CB 0.482 69.333 68.868 -0.027 0.000 1.090 247 T HN 0.351 nan 8.240 nan 0.000 0.503 248 A N 3.023 125.785 122.820 -0.096 0.000 2.445 248 A HA 0.584 4.904 4.320 -0.000 0.000 0.242 248 A C -2.333 175.153 177.584 -0.164 0.000 1.075 248 A CA -1.182 50.782 52.037 -0.122 0.000 0.777 248 A CB -0.440 18.471 19.000 -0.147 0.000 1.013 248 A HN 0.287 nan 8.150 nan 0.000 0.493 249 P HA 0.166 nan 4.420 nan 0.000 0.266 249 P C 0.869 177.953 177.300 -0.361 0.000 1.195 249 P CA 0.673 63.569 63.100 -0.340 0.000 0.768 249 P CB 0.742 32.059 31.700 -0.639 0.000 0.838 250 A N 3.406 126.100 122.820 -0.209 0.000 1.917 250 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 250 A C 1.815 179.337 177.584 -0.104 0.000 1.182 250 A CA 2.368 54.335 52.037 -0.117 0.000 0.633 250 A CB -1.822 17.163 19.000 -0.024 0.000 0.819 250 A HN 0.840 nan 8.150 nan 0.000 0.448 251 H N -2.156 116.897 119.070 -0.028 0.000 2.457 251 H HA 0.088 4.644 4.556 -0.000 0.000 0.294 251 H C 1.539 176.856 175.328 -0.020 0.000 1.064 251 H CA 1.128 57.163 56.048 -0.021 0.000 1.330 251 H CB -0.629 29.122 29.762 -0.018 0.000 1.395 251 H HN 0.155 nan 8.280 nan 0.000 0.541 252 V N 0.832 120.559 119.914 -0.312 0.000 2.379 252 V HA -0.169 3.950 4.120 -0.000 0.000 0.245 252 V C 2.777 178.813 176.094 -0.096 0.000 1.044 252 V CA 1.882 64.091 62.300 -0.151 0.000 1.036 252 V CB -0.557 31.136 31.823 -0.216 0.000 0.664 252 V HN 0.416 nan 8.190 nan 0.000 0.453 253 R N 0.094 120.502 120.500 -0.154 0.000 2.080 253 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 253 R C 2.358 178.605 176.300 -0.089 0.000 1.137 253 R CA 2.303 58.300 56.100 -0.172 0.000 0.943 253 R CB -0.627 29.552 30.300 -0.203 0.000 0.846 253 R HN 0.493 nan 8.270 nan 0.000 0.431 254 T N 1.247 115.774 114.554 -0.045 0.000 2.684 254 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 254 T C 1.064 175.789 174.700 0.043 0.000 1.036 254 T CA 1.118 63.221 62.100 0.005 0.000 1.148 254 T CB -0.379 68.502 68.868 0.022 0.000 0.863 254 T HN 0.525 nan 8.240 nan 0.000 0.436 258 E N 1.344 121.632 120.200 0.147 0.000 2.107 258 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 258 E C 1.993 178.657 176.600 0.107 0.000 0.982 258 E CA 1.191 57.655 56.400 0.107 0.000 0.809 258 E CB 0.026 29.773 29.700 0.077 0.000 0.756 258 E HN 0.309 nan 8.360 nan 0.000 0.459 259 L N 1.036 122.331 121.223 0.120 0.000 2.083 259 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 259 L C 2.174 179.098 176.870 0.089 0.000 1.083 259 L CA 1.400 56.298 54.840 0.095 0.000 0.752 259 L CB -0.306 41.811 42.059 0.097 0.000 0.899 259 L HN 0.075 nan 8.230 nan 0.000 0.433 260 V N -3.640 116.348 119.914 0.124 0.000 3.649 260 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 260 V C 2.303 178.480 176.094 0.139 0.000 1.281 260 V CA 0.575 62.938 62.300 0.105 0.000 1.143 260 V CB -1.167 30.680 31.823 0.041 0.000 0.892 260 V HN 0.333 nan 8.190 nan 0.000 0.441 261 A N 0.916 123.808 122.820 0.121 0.000 1.903 261 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 261 A C 2.169 179.797 177.584 0.074 0.000 1.191 261 A CA 2.302 54.395 52.037 0.093 0.000 0.638 261 A CB -0.540 18.505 19.000 0.075 0.000 0.823 261 A HN 0.569 nan 8.150 nan 0.000 0.451 262 E N -1.173 119.077 120.200 0.084 0.000 2.077 262 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 262 E C 1.766 178.430 176.600 0.107 0.000 0.989 262 E CA 1.208 57.655 56.400 0.078 0.000 0.800 262 E CB -0.533 29.212 29.700 0.076 0.000 0.746 262 E HN 0.707 nan 8.360 nan 0.000 0.452 263 F N 2.007 121.941 119.950 -0.027 0.000 2.146 263 F HA -0.148 4.379 4.527 -0.001 0.000 0.298 263 F C 2.299 178.078 175.800 -0.034 0.000 1.096 263 F CA 1.584 59.558 58.000 -0.043 0.000 1.275 263 F CB -0.563 38.383 39.000 -0.089 0.000 1.008 263 F HN -0.090 nan 8.300 nan 0.000 0.480 264 T N 0.844 115.348 114.554 -0.084 0.000 2.684 264 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 264 T C 1.993 176.582 174.700 -0.185 0.000 1.036 264 T CA 1.968 63.963 62.100 -0.176 0.000 1.148 264 T CB -0.269 68.586 68.868 -0.021 0.000 0.863 264 T HN 0.250 nan 8.240 nan 0.000 0.436 265 K N 0.793 121.135 120.400 -0.097 0.000 2.057 265 K HA -0.035 4.284 4.320 -0.000 0.000 0.206 265 K C 2.426 178.970 176.600 -0.093 0.000 1.050 265 K CA 1.098 57.338 56.287 -0.077 0.000 0.935 265 K CB -0.089 32.394 32.500 -0.029 0.000 0.715 265 K HN 0.272 nan 8.250 nan 0.000 0.439 266 K N 0.447 120.784 120.400 -0.105 0.000 2.148 266 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 266 K C 2.131 178.639 176.600 -0.153 0.000 1.050 266 K CA 1.065 57.299 56.287 -0.089 0.000 0.942 266 K CB -0.049 32.432 32.500 -0.031 0.000 0.724 266 K HN 0.118 nan 8.250 nan 0.000 0.446 267 A N 1.836 124.460 122.820 -0.327 0.000 1.873 267 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 267 A C 1.626 179.123 177.584 -0.144 0.000 1.186 267 A CA 1.762 53.606 52.037 -0.322 0.000 0.616 267 A CB -0.400 18.258 19.000 -0.569 0.000 0.823 267 A HN 0.144 nan 8.150 nan 0.000 0.442 268 D N 0.175 120.488 120.400 -0.146 0.000 2.123 268 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 268 D C 2.220 178.570 176.300 0.082 0.000 0.992 268 D CA 1.545 55.510 54.000 -0.057 0.000 0.833 268 D CB -0.404 40.301 40.800 -0.158 0.000 0.954 268 D HN 0.421 nan 8.370 nan 0.000 0.455 269 A N 0.762 123.589 122.820 0.011 0.000 1.902 269 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 269 A C 2.207 179.793 177.584 0.003 0.000 1.181 269 A CA 1.015 53.063 52.037 0.019 0.000 0.623 269 A CB -0.749 18.252 19.000 0.001 0.000 0.818 269 A HN 0.260 nan 8.150 nan 0.000 0.443 270 L N -0.278 120.946 121.223 0.002 0.000 2.079 270 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 270 L C 2.369 179.234 176.870 -0.007 0.000 1.081 270 L CA 2.149 57.017 54.840 0.046 0.000 0.752 270 L CB -0.400 41.721 42.059 0.104 0.000 0.896 270 L HN 0.299 nan 8.230 nan 0.000 0.433 271 A N -1.132 121.578 122.820 -0.183 0.000 2.235 271 A HA 0.389 4.709 4.320 -0.000 0.000 0.208 271 A C 1.665 178.951 177.584 -0.496 0.000 1.172 271 A CA 0.593 52.214 52.037 -0.693 0.000 0.786 271 A CB -0.969 17.663 19.000 -0.613 0.000 0.804 271 A HN 0.888 nan 8.150 nan 0.000 0.479 272 G N -2.159 106.491 108.800 -0.251 0.000 2.141 272 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 272 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 272 G C 0.027 174.736 174.900 -0.318 0.000 0.984 272 G CA 0.178 45.111 45.100 -0.277 0.000 0.660 272 G HN 0.319 nan 8.290 nan 0.000 0.525 273 F N 0.000 119.869 119.950 -0.135 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 273 F CB 0.000 38.937 39.000 -0.104 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574