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 3jqa_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.540 176.600 -0.100 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 4.503 127.244 122.820 -0.131 0.000 2.340 3 A HA 0.650 4.915 4.320 -0.092 0.000 0.268 3 A C -2.281 175.163 177.584 -0.233 0.000 1.100 3 A CA -0.975 50.937 52.037 -0.209 0.000 0.803 3 A CB 0.227 19.088 19.000 -0.231 0.000 1.043 3 A HN 0.388 nan 8.150 nan 0.000 0.488 4 P HA 0.485 nan 4.420 nan 0.000 0.276 4 P C -0.691 176.502 177.300 -0.178 0.000 1.261 4 P CA -0.142 62.794 63.100 -0.273 0.000 0.800 4 P CB 1.209 32.651 31.700 -0.430 0.000 1.066 5 A N 0.033 122.865 122.820 0.020 0.000 2.414 5 A HA 0.753 5.018 4.320 -0.092 0.000 0.306 5 A C -1.033 176.668 177.584 0.195 0.000 1.054 5 A CA -0.655 51.408 52.037 0.045 0.000 0.724 5 A CB 1.455 20.453 19.000 -0.003 0.000 1.267 5 A HN 0.600 nan 8.150 nan 0.000 0.418 6 A N 1.097 124.006 122.820 0.148 0.000 2.386 6 A HA 0.709 4.974 4.320 -0.092 0.000 0.311 6 A C -0.957 176.683 177.584 0.094 0.000 1.068 6 A CA -0.477 51.600 52.037 0.066 0.000 0.743 6 A CB 1.393 20.313 19.000 -0.134 0.000 1.258 6 A HN 1.182 nan 8.150 nan 0.000 0.429 7 V N 2.209 122.173 119.914 0.083 0.000 2.394 7 V HA 0.472 4.537 4.120 -0.092 0.000 0.282 7 V C -0.396 175.719 176.094 0.035 0.000 1.031 7 V CA -0.330 62.023 62.300 0.088 0.000 0.881 7 V CB 1.399 33.280 31.823 0.097 0.000 0.982 7 V HN 0.631 nan 8.190 nan 0.000 0.451 8 V N 4.201 124.153 119.914 0.063 0.000 2.444 8 V HA 0.440 4.505 4.120 -0.092 0.000 0.294 8 V C 0.334 176.494 176.094 0.110 0.000 1.022 8 V CA -0.596 61.732 62.300 0.047 0.000 0.850 8 V CB 2.075 33.919 31.823 0.035 0.000 0.992 8 V HN 0.997 nan 8.190 nan 0.000 0.426 9 T N 0.735 115.337 114.554 0.080 0.000 2.909 9 T HA 0.541 4.836 4.350 -0.092 0.000 0.289 9 T C 0.997 175.849 174.700 0.253 0.000 1.005 9 T CA 0.297 62.496 62.100 0.164 0.000 1.084 9 T CB 1.365 70.199 68.868 -0.058 0.000 0.975 9 T HN 1.922 nan 8.240 nan 0.000 0.509 10 G N 1.179 110.259 108.800 0.468 0.000 2.393 10 G HA2 -0.021 3.884 3.960 -0.092 0.000 0.299 10 G HA3 -0.021 3.884 3.960 -0.092 0.000 0.299 10 G C 0.663 175.649 174.900 0.144 0.000 0.990 10 G CA 0.023 45.268 45.100 0.241 0.000 1.118 10 G HN 1.549 nan 8.290 nan 0.000 0.513 11 A N -0.845 122.060 122.820 0.141 0.000 2.345 11 A HA 0.715 4.980 4.320 -0.092 0.000 0.225 11 A C 2.303 179.920 177.584 0.054 0.000 1.243 11 A CA 1.231 53.322 52.037 0.089 0.000 0.875 11 A CB -0.038 19.020 19.000 0.097 0.000 0.929 11 A HN 1.700 nan 8.150 nan 0.000 0.502 12 A N 0.043 122.894 122.820 0.051 0.000 1.968 12 A HA 0.143 4.408 4.320 -0.092 0.000 0.217 12 A C 1.131 178.710 177.584 -0.007 0.000 1.169 12 A CA 1.005 53.043 52.037 0.001 0.000 0.638 12 A CB 0.074 19.060 19.000 -0.024 0.000 0.812 12 A HN 0.450 nan 8.150 nan 0.000 0.446 13 K N -2.697 117.709 120.400 0.010 0.000 2.469 13 K HA 0.586 4.851 4.320 -0.092 0.000 0.268 13 K C -0.100 176.503 176.600 0.006 0.000 1.027 13 K CA -1.078 55.211 56.287 0.003 0.000 0.893 13 K CB 1.700 34.203 32.500 0.005 0.000 1.460 13 K HN 0.216 nan 8.250 nan 0.000 0.449 14 R N -0.351 120.148 120.500 -0.003 0.000 3.815 14 R HA -0.305 3.980 4.340 -0.092 0.000 0.470 14 R C 1.571 177.865 176.300 -0.010 0.000 0.241 14 R CA 1.614 57.709 56.100 -0.009 0.000 1.481 14 R CB -1.513 28.781 30.300 -0.010 0.000 0.988 14 R HN 0.646 nan 8.270 nan 0.000 0.570 15 I N 0.428 120.988 120.570 -0.016 0.000 2.286 15 I HA -0.187 3.928 4.170 -0.092 0.000 0.248 15 I C 2.480 178.593 176.117 -0.007 0.000 1.115 15 I CA 1.812 63.100 61.300 -0.018 0.000 1.392 15 I CB -0.602 37.379 38.000 -0.032 0.000 1.065 15 I HN 0.757 nan 8.210 nan 0.000 0.418 16 G N 0.573 109.376 108.800 0.006 0.000 2.418 16 G HA2 -0.272 3.633 3.960 -0.092 0.000 0.217 16 G HA3 -0.272 3.633 3.960 -0.092 0.000 0.217 16 G C 1.765 176.675 174.900 0.017 0.000 1.158 16 G CA 0.644 45.756 45.100 0.019 0.000 0.771 16 G HN 0.294 nan 8.290 nan 0.000 0.545 17 R N 0.577 121.084 120.500 0.012 0.000 2.081 17 R HA 0.036 4.321 4.340 -0.092 0.000 0.235 17 R C 2.787 179.087 176.300 0.001 0.000 1.131 17 R CA 1.523 57.626 56.100 0.005 0.000 0.960 17 R CB -0.392 29.906 30.300 -0.004 0.000 0.856 17 R HN 0.269 nan 8.270 nan 0.000 0.436 18 A N 0.993 123.812 122.820 -0.002 0.000 1.933 18 A HA -0.112 4.153 4.320 -0.092 0.000 0.218 18 A C 2.138 179.722 177.584 -0.001 0.000 1.175 18 A CA 1.342 53.377 52.037 -0.002 0.000 0.628 18 A CB -0.431 18.565 19.000 -0.007 0.000 0.814 18 A HN 0.370 nan 8.150 nan 0.000 0.444 19 I N -0.287 120.279 120.570 -0.007 0.000 2.179 19 I HA -0.267 3.848 4.170 -0.092 0.000 0.242 19 I C 2.991 179.099 176.117 -0.015 0.000 1.088 19 I CA 1.064 62.353 61.300 -0.018 0.000 1.357 19 I CB -0.365 37.619 38.000 -0.028 0.000 1.051 19 I HN 0.348 nan 8.210 nan 0.000 0.409 20 A N 0.422 123.242 122.820 0.000 0.000 1.877 20 A HA -0.160 4.105 4.320 -0.092 0.000 0.216 20 A C 2.445 180.056 177.584 0.043 0.000 1.186 20 A CA 1.830 53.877 52.037 0.017 0.000 0.620 20 A CB -1.015 18.001 19.000 0.026 0.000 0.822 20 A HN 0.237 nan 8.150 nan 0.000 0.443 21 V N -0.008 119.924 119.914 0.030 0.000 2.295 21 V HA -0.269 3.796 4.120 -0.092 0.000 0.246 21 V C 2.548 178.691 176.094 0.082 0.000 1.049 21 V CA 2.452 64.780 62.300 0.046 0.000 1.024 21 V CB -0.601 31.233 31.823 0.017 0.000 0.648 21 V HN 0.644 nan 8.190 nan 0.000 0.447 22 K N -0.458 119.971 120.400 0.048 0.000 2.097 22 K HA -0.084 4.181 4.320 -0.092 0.000 0.205 22 K C 2.116 178.750 176.600 0.057 0.000 1.050 22 K CA 1.156 57.471 56.287 0.047 0.000 0.938 22 K CB -0.145 32.368 32.500 0.023 0.000 0.718 22 K HN 0.364 nan 8.250 nan 0.000 0.442 23 L N 0.025 121.266 121.223 0.030 0.000 2.046 23 L HA -0.223 4.062 4.340 -0.092 0.000 0.208 23 L C 2.729 179.694 176.870 0.159 0.000 1.077 23 L CA 1.268 56.116 54.840 0.012 0.000 0.747 23 L CB -0.583 41.375 42.059 -0.169 0.000 0.896 23 L HN 0.415 nan 8.230 nan 0.000 0.432 24 H N 0.405 119.507 119.070 0.055 0.000 2.357 24 H HA -0.159 4.341 4.556 -0.094 0.000 0.301 24 H C 2.107 177.463 175.328 0.047 0.000 1.082 24 H CA 1.710 57.790 56.048 0.053 0.000 1.342 24 H CB 0.218 29.994 29.762 0.023 0.000 1.389 24 H HN 0.437 nan 8.280 nan 0.000 0.511 25 Q N -0.455 119.422 119.800 0.127 0.000 2.226 25 Q HA -0.086 4.199 4.340 -0.092 0.000 0.204 25 Q C 1.894 177.904 176.000 0.016 0.000 0.975 25 Q CA 1.769 57.611 55.803 0.064 0.000 0.866 25 Q CB 0.142 28.927 28.738 0.078 0.000 0.915 25 Q HN 0.392 nan 8.270 nan 0.000 0.440 26 T N -1.337 113.248 114.554 0.051 0.000 3.088 26 T HA 0.102 4.397 4.350 -0.092 0.000 0.259 26 T C 1.097 175.795 174.700 -0.004 0.000 1.122 26 T CA 0.879 63.016 62.100 0.062 0.000 1.095 26 T CB 0.336 69.301 68.868 0.162 0.000 0.930 26 T HN 0.586 nan 8.240 nan 0.000 0.508 27 G N 0.134 108.893 108.800 -0.069 0.000 2.175 27 G HA2 -0.178 3.727 3.960 -0.092 0.000 0.182 27 G HA3 -0.178 3.727 3.960 -0.092 0.000 0.182 27 G C -0.127 174.615 174.900 -0.263 0.000 1.003 27 G CA -0.782 44.199 45.100 -0.198 0.000 0.666 27 G HN 0.465 nan 8.290 nan 0.000 0.506 28 Y N 1.377 121.560 120.300 -0.194 0.000 2.397 28 Y HA 0.553 5.048 4.550 -0.091 0.000 0.335 28 Y C 1.538 177.283 175.900 -0.258 0.000 1.213 28 Y CA -0.034 57.953 58.100 -0.189 0.000 1.391 28 Y CB 0.534 38.928 38.460 -0.112 0.000 1.293 28 Y HN 0.127 nan 8.280 nan 0.000 0.557 29 R N 1.678 122.046 120.500 -0.221 0.000 2.490 29 R HA 0.570 4.855 4.340 -0.092 0.000 0.278 29 R C -1.076 175.044 176.300 -0.300 0.000 1.069 29 R CA -0.811 54.998 56.100 -0.485 0.000 1.080 29 R CB 0.890 30.436 30.300 -1.256 0.000 1.030 29 R HN 0.509 nan 8.270 nan 0.000 0.491 30 V N -0.958 118.900 119.914 -0.094 0.000 2.709 30 V HA 0.504 4.569 4.120 -0.092 0.000 0.308 30 V C -0.413 175.875 176.094 0.323 0.000 1.062 30 V CA -1.014 61.367 62.300 0.135 0.000 0.901 30 V CB 2.069 33.971 31.823 0.131 0.000 1.003 30 V HN 0.402 nan 8.190 nan 0.000 0.425 31 V N 5.711 125.808 119.914 0.305 0.000 2.364 31 V HA 0.430 4.495 4.120 -0.092 0.000 0.272 31 V C 0.180 176.391 176.094 0.196 0.000 1.036 31 V CA -0.181 62.277 62.300 0.263 0.000 0.880 31 V CB 1.087 33.046 31.823 0.227 0.000 0.991 31 V HN 0.798 nan 8.190 nan 0.000 0.460 32 I N 5.932 126.613 120.570 0.184 0.000 2.278 32 I HA 0.202 4.317 4.170 -0.092 0.000 0.296 32 I C 0.680 176.937 176.117 0.234 0.000 1.121 32 I CA -0.022 61.380 61.300 0.169 0.000 1.267 32 I CB -0.042 38.025 38.000 0.113 0.000 1.447 32 I HN 0.659 nan 8.210 nan 0.000 0.509 33 H N 8.038 127.199 119.070 0.152 0.000 2.629 33 H HA 0.286 4.787 4.556 -0.093 0.000 0.357 33 H C -1.369 174.096 175.328 0.228 0.000 1.121 33 H CA -0.072 56.062 56.048 0.143 0.000 1.406 33 H CB 1.073 30.875 29.762 0.067 0.000 1.456 33 H HN 0.580 nan 8.280 nan 0.000 0.579 34 Y N 1.838 121.619 120.300 -0.865 0.000 2.655 34 Y HA 0.267 4.762 4.550 -0.093 0.000 0.336 34 Y C 0.023 175.627 175.900 -0.492 0.000 1.154 34 Y CA -0.907 56.850 58.100 -0.572 0.000 1.055 34 Y CB 1.200 39.540 38.460 -0.199 0.000 1.295 34 Y HN 0.703 nan 8.280 nan 0.000 0.465 35 H N -0.110 118.821 119.070 -0.232 0.000 2.451 35 H HA 0.286 4.787 4.556 -0.092 0.000 0.240 35 H C 0.139 175.483 175.328 0.027 0.000 1.071 35 H CA 0.287 56.242 56.048 -0.154 0.000 1.477 35 H CB 0.645 30.406 29.762 -0.002 0.000 1.376 35 H HN 0.716 nan 8.280 nan 0.000 0.549 36 N N 0.443 119.095 118.700 -0.079 0.000 2.388 36 N HA 0.030 4.715 4.740 -0.092 0.000 0.176 36 N C 0.002 175.553 175.510 0.070 0.000 1.062 36 N CA 0.267 53.254 53.050 -0.104 0.000 0.895 36 N CB 0.714 39.079 38.487 -0.203 0.000 1.018 36 N HN 0.052 nan 8.380 nan 0.000 0.456 37 S N 1.250 117.028 115.700 0.129 0.000 4.120 37 S HA 0.334 4.749 4.470 -0.092 0.000 0.196 37 S C 1.312 175.784 174.600 -0.214 0.000 1.447 37 S CA -0.389 57.809 58.200 -0.003 0.000 0.939 37 S CB 0.450 63.648 63.200 -0.004 0.000 1.496 37 S HN 0.299 nan 8.310 nan 0.000 0.460 38 A N 1.784 124.467 122.820 -0.228 0.000 1.898 38 A HA -0.125 4.140 4.320 -0.092 0.000 0.216 38 A C 2.069 179.421 177.584 -0.386 0.000 1.181 38 A CA 1.246 52.966 52.037 -0.529 0.000 0.620 38 A CB -0.341 18.590 19.000 -0.114 0.000 0.819 38 A HN 0.633 nan 8.150 nan 0.000 0.442 39 E N -0.209 119.871 120.200 -0.200 0.000 2.051 39 E HA -0.124 4.171 4.350 -0.092 0.000 0.192 39 E C 2.163 178.673 176.600 -0.149 0.000 0.991 39 E CA 1.006 57.321 56.400 -0.141 0.000 0.799 39 E CB -0.232 29.417 29.700 -0.084 0.000 0.748 39 E HN 0.532 nan 8.360 nan 0.000 0.449 40 A N 1.077 123.809 122.820 -0.148 0.000 1.930 40 A HA -0.076 4.189 4.320 -0.092 0.000 0.217 40 A C 2.340 179.832 177.584 -0.154 0.000 1.175 40 A CA 1.675 53.640 52.037 -0.121 0.000 0.627 40 A CB -0.645 18.303 19.000 -0.086 0.000 0.815 40 A HN 0.404 nan 8.150 nan 0.000 0.443 41 A N -0.535 122.125 122.820 -0.266 0.000 1.858 41 A HA -0.019 4.246 4.320 -0.092 0.000 0.216 41 A C 2.210 179.669 177.584 -0.209 0.000 1.190 41 A CA 1.835 53.697 52.037 -0.292 0.000 0.617 41 A CB -0.976 17.620 19.000 -0.673 0.000 0.827 41 A HN 0.400 nan 8.150 nan 0.000 0.443 42 V N -0.370 119.403 119.914 -0.234 0.000 2.427 42 V HA -0.183 3.882 4.120 -0.092 0.000 0.248 42 V C 2.790 178.830 176.094 -0.090 0.000 1.051 42 V CA 2.174 64.394 62.300 -0.133 0.000 1.048 42 V CB -0.596 31.154 31.823 -0.122 0.000 0.666 42 V HN 0.665 nan 8.190 nan 0.000 0.456 43 S N -0.100 115.544 115.700 -0.095 0.000 2.368 43 S HA -0.188 4.227 4.470 -0.092 0.000 0.225 43 S C 1.950 176.512 174.600 -0.064 0.000 1.030 43 S CA 1.950 60.109 58.200 -0.069 0.000 0.999 43 S CB -0.298 62.863 63.200 -0.066 0.000 0.844 43 S HN 0.436 nan 8.310 nan 0.000 0.459 44 L N 1.968 123.148 121.223 -0.071 0.000 2.017 44 L HA 0.144 4.429 4.340 -0.092 0.000 0.208 44 L C 2.510 179.337 176.870 -0.072 0.000 1.073 44 L CA 2.206 57.006 54.840 -0.067 0.000 0.745 44 L CB -1.400 40.624 42.059 -0.058 0.000 0.894 44 L HN 0.309 nan 8.230 nan 0.000 0.432 45 A N -0.616 122.170 122.820 -0.056 0.000 1.908 45 A HA -0.262 4.003 4.320 -0.092 0.000 0.218 45 A C 1.993 179.552 177.584 -0.041 0.000 1.181 45 A CA 2.064 54.080 52.037 -0.035 0.000 0.627 45 A CB -0.988 18.009 19.000 -0.005 0.000 0.818 45 A HN 0.558 nan 8.150 nan 0.000 0.445 46 D N -0.308 120.069 120.400 -0.039 0.000 2.104 46 D HA -0.135 4.450 4.640 -0.092 0.000 0.194 46 D C 1.971 178.247 176.300 -0.040 0.000 0.994 46 D CA 1.530 55.511 54.000 -0.031 0.000 0.830 46 D CB -0.438 40.344 40.800 -0.030 0.000 0.959 46 D HN 0.660 nan 8.370 nan 0.000 0.452 47 E N 0.045 120.212 120.200 -0.055 0.000 2.077 47 E HA -0.116 4.179 4.350 -0.092 0.000 0.193 47 E C 2.334 178.878 176.600 -0.095 0.000 0.989 47 E CA 0.505 56.868 56.400 -0.060 0.000 0.800 47 E CB -0.069 29.595 29.700 -0.061 0.000 0.746 47 E HN 0.297 nan 8.360 nan 0.000 0.452 48 L N 1.034 122.154 121.223 -0.172 0.000 2.109 48 L HA -0.129 4.156 4.340 -0.092 0.000 0.207 48 L C 2.092 178.867 176.870 -0.158 0.000 1.086 48 L CA 0.614 55.231 54.840 -0.371 0.000 0.760 48 L CB -0.393 41.291 42.059 -0.625 0.000 0.910 48 L HN 0.112 nan 8.230 nan 0.000 0.437 49 N N 1.052 119.720 118.700 -0.053 0.000 2.244 49 N HA -0.159 4.526 4.740 -0.092 0.000 0.183 49 N C 1.739 177.271 175.510 0.035 0.000 1.016 49 N CA 1.232 54.300 53.050 0.030 0.000 0.866 49 N CB -0.060 38.449 38.487 0.036 0.000 0.980 49 N HN 0.503 nan 8.380 nan 0.000 0.430 50 K N 0.583 120.990 120.400 0.012 0.000 2.288 50 K HA -0.005 4.260 4.320 -0.092 0.000 0.201 50 K C 1.713 178.332 176.600 0.033 0.000 1.048 50 K CA 0.955 57.253 56.287 0.018 0.000 0.956 50 K CB 0.103 32.606 32.500 0.005 0.000 0.746 50 K HN -0.090 nan 8.250 nan 0.000 0.461 51 E N 1.156 121.385 120.200 0.048 0.000 2.051 51 E HA 0.041 4.336 4.350 -0.092 0.000 0.189 51 E C -0.124 176.541 176.600 0.108 0.000 0.979 51 E CA 0.848 57.300 56.400 0.086 0.000 0.803 51 E CB 0.447 30.226 29.700 0.133 0.000 0.761 51 E HN 0.184 nan 8.360 nan 0.000 0.451 52 R N 0.292 120.881 120.500 0.148 0.000 2.510 52 R HA 0.262 4.547 4.340 -0.092 0.000 0.294 52 R C -1.016 175.350 176.300 0.109 0.000 1.056 52 R CA -0.262 55.905 56.100 0.110 0.000 0.918 52 R CB 1.859 32.210 30.300 0.086 0.000 1.187 52 R HN 0.114 nan 8.270 nan 0.000 0.437 53 S N 2.725 118.468 115.700 0.072 0.000 2.558 53 S HA -0.039 4.376 4.470 -0.092 0.000 0.293 53 S C 0.603 175.259 174.600 0.094 0.000 1.292 53 S CA -0.318 57.925 58.200 0.071 0.000 1.063 53 S CB 0.284 63.514 63.200 0.051 0.000 0.831 53 S HN 0.805 nan 8.310 nan 0.000 0.499 54 N N 0.586 119.353 118.700 0.112 0.000 2.727 54 N HA -0.165 4.520 4.740 -0.092 0.000 0.249 54 N C 0.513 176.169 175.510 0.244 0.000 1.048 54 N CA 1.240 54.389 53.050 0.165 0.000 0.714 54 N CB -1.802 36.770 38.487 0.141 0.000 0.959 54 N HN 1.052 nan 8.380 nan 0.000 0.544 55 T N -4.115 110.568 114.554 0.215 0.000 3.044 55 T HA 0.553 4.848 4.350 -0.092 0.000 0.260 55 T C 0.392 175.222 174.700 0.216 0.000 1.019 55 T CA 0.388 62.583 62.100 0.158 0.000 0.921 55 T CB 0.883 69.855 68.868 0.174 0.000 1.053 55 T HN 0.466 nan 8.240 nan 0.000 0.533 56 A N 1.325 124.326 122.820 0.302 0.000 2.427 56 A HA 0.776 5.041 4.320 -0.092 0.000 0.298 56 A C -0.594 177.147 177.584 0.262 0.000 1.036 56 A CA -0.754 51.450 52.037 0.279 0.000 0.701 56 A CB 1.761 20.817 19.000 0.094 0.000 1.250 56 A HN 0.912 nan 8.150 nan 0.000 0.412 57 V N 0.479 120.554 119.914 0.270 0.000 3.001 57 V HA 0.941 5.006 4.120 -0.092 0.000 0.314 57 V C 0.048 176.226 176.094 0.139 0.000 1.099 57 V CA -0.518 61.865 62.300 0.139 0.000 0.989 57 V CB 1.206 33.046 31.823 0.029 0.000 1.040 57 V HN 1.693 nan 8.190 nan 0.000 0.434 58 V N -0.253 119.734 119.914 0.123 0.000 2.834 58 V HA 0.894 4.959 4.120 -0.092 0.000 0.313 58 V C -0.082 176.133 176.094 0.202 0.000 1.060 58 V CA -0.377 62.035 62.300 0.187 0.000 0.989 58 V CB 1.248 33.182 31.823 0.185 0.000 1.041 58 V HN 1.719 nan 8.190 nan 0.000 0.459 59 C N 4.235 123.678 119.300 0.239 0.000 2.727 59 C HA 0.441 4.846 4.460 -0.092 0.000 0.369 59 C C -0.679 174.255 174.990 -0.093 0.000 1.067 59 C CA -0.292 58.793 59.018 0.112 0.000 1.273 59 C CB 0.952 28.769 27.740 0.128 0.000 1.778 59 C HN 1.135 nan 8.230 nan 0.000 0.467 60 Q N 3.334 122.960 119.800 -0.290 0.000 2.261 60 Q HA 0.725 5.010 4.340 -0.092 0.000 0.252 60 Q C -0.492 175.380 176.000 -0.212 0.000 0.915 60 Q CA 0.314 55.710 55.803 -0.679 0.000 0.915 60 Q CB 1.774 30.122 28.738 -0.649 0.000 1.204 60 Q HN 1.147 nan 8.270 nan 0.000 0.421 61 A N 3.671 126.424 122.820 -0.112 0.000 2.565 61 A HA 0.280 4.545 4.320 -0.092 0.000 0.298 61 A C -1.539 176.105 177.584 0.100 0.000 1.062 61 A CA -0.789 51.294 52.037 0.076 0.000 0.723 61 A CB 1.264 20.336 19.000 0.120 0.000 1.282 61 A HN 0.673 nan 8.150 nan 0.000 0.400 62 D N 1.715 122.092 120.400 -0.038 0.000 2.312 62 D HA 0.417 5.002 4.640 -0.092 0.000 0.252 62 D C 0.323 176.525 176.300 -0.162 0.000 1.150 62 D CA -0.007 53.812 54.000 -0.300 0.000 0.870 62 D CB 0.822 41.517 40.800 -0.176 0.000 1.153 62 D HN 0.397 nan 8.370 nan 0.000 0.457 63 L N 3.027 124.141 121.223 -0.182 0.000 2.741 63 L HA 0.148 4.433 4.340 -0.092 0.000 0.237 63 L C 0.669 177.502 176.870 -0.062 0.000 1.178 63 L CA -0.196 54.588 54.840 -0.094 0.000 0.973 63 L CB 0.034 42.044 42.059 -0.081 0.000 1.255 63 L HN 0.263 nan 8.230 nan 0.000 0.498 64 T N 0.273 114.784 114.554 -0.070 0.000 2.940 64 T HA -0.023 4.272 4.350 -0.092 0.000 0.309 64 T C 0.436 175.134 174.700 -0.005 0.000 1.056 64 T CA -0.122 61.967 62.100 -0.018 0.000 1.137 64 T CB 0.579 69.446 68.868 -0.002 0.000 0.976 64 T HN 0.118 nan 8.240 nan 0.000 0.547 65 N N 1.757 120.463 118.700 0.010 0.000 2.458 65 N HA 0.265 4.950 4.740 -0.092 0.000 0.258 65 N C -0.319 175.199 175.510 0.013 0.000 1.219 65 N CA 0.296 53.354 53.050 0.013 0.000 0.902 65 N CB 0.294 38.790 38.487 0.015 0.000 1.076 65 N HN 0.805 nan 8.380 nan 0.000 0.455 66 S N 2.022 117.730 115.700 0.013 0.000 2.636 66 S HA 0.325 4.740 4.470 -0.092 0.000 0.266 66 S C 0.046 174.655 174.600 0.014 0.000 1.147 66 S CA -0.905 57.303 58.200 0.013 0.000 0.815 66 S CB 0.482 63.689 63.200 0.011 0.000 1.119 66 S HN 0.435 nan 8.310 nan 0.000 0.470 67 N N 0.279 118.987 118.700 0.013 0.000 2.512 67 N HA 0.010 4.695 4.740 -0.092 0.000 0.183 67 N C 1.251 176.768 175.510 0.012 0.000 1.073 67 N CA 0.939 53.997 53.050 0.013 0.000 0.911 67 N CB -0.166 38.327 38.487 0.011 0.000 0.964 67 N HN 0.488 nan 8.380 nan 0.000 0.447 68 V N 0.422 120.342 119.914 0.010 0.000 3.650 68 V HA 0.100 4.165 4.120 -0.092 0.000 0.271 68 V C 1.736 177.833 176.094 0.004 0.000 1.281 68 V CA 0.103 62.407 62.300 0.006 0.000 1.120 68 V CB -0.182 31.644 31.823 0.006 0.000 0.856 68 V HN 0.065 nan 8.190 nan 0.000 0.443 69 L N 1.915 123.142 121.223 0.006 0.000 2.043 69 L HA -0.030 4.255 4.340 -0.092 0.000 0.212 69 L C -0.304 176.566 176.870 0.001 0.000 1.075 69 L CA 2.643 57.484 54.840 0.002 0.000 0.752 69 L CB -1.522 40.542 42.059 0.009 0.000 0.891 69 L HN 0.272 nan 8.230 nan 0.000 0.432 70 P HA -0.163 nan 4.420 nan 0.000 0.215 70 P C 1.569 178.862 177.300 -0.012 0.000 1.153 70 P CA 2.053 65.153 63.100 0.001 0.000 0.853 70 P CB -0.204 31.503 31.700 0.012 0.000 0.788 71 A N -0.653 122.163 122.820 -0.007 0.000 1.902 71 A HA -0.165 4.100 4.320 -0.092 0.000 0.217 71 A C 2.328 179.906 177.584 -0.009 0.000 1.181 71 A CA 2.129 54.160 52.037 -0.009 0.000 0.623 71 A CB -1.528 17.469 19.000 -0.005 0.000 0.818 71 A HN 0.133 nan 8.150 nan 0.000 0.443 72 S N -0.672 115.023 115.700 -0.009 0.000 2.368 72 S HA -0.206 4.209 4.470 -0.092 0.000 0.225 72 S C 1.947 176.535 174.600 -0.019 0.000 1.030 72 S CA 1.481 59.674 58.200 -0.011 0.000 0.999 72 S CB -0.747 62.444 63.200 -0.015 0.000 0.844 72 S HN 0.726 nan 8.310 nan 0.000 0.459 73 C N 1.434 120.716 119.300 -0.029 0.000 2.446 73 C HA -0.027 4.378 4.460 -0.092 0.000 0.277 73 C C 2.695 177.674 174.990 -0.017 0.000 1.275 73 C CA 0.513 59.508 59.018 -0.038 0.000 1.727 73 C CB -1.189 26.523 27.740 -0.047 0.000 2.010 73 C HN 0.673 nan 8.230 nan 0.000 0.486 74 E N 0.972 121.161 120.200 -0.018 0.000 2.085 74 E HA -0.287 4.008 4.350 -0.092 0.000 0.194 74 E C 2.041 178.645 176.600 0.007 0.000 0.994 74 E CA 1.665 58.058 56.400 -0.012 0.000 0.801 74 E CB -0.100 29.585 29.700 -0.024 0.000 0.743 74 E HN 0.589 nan 8.360 nan 0.000 0.453 75 E N 0.611 120.815 120.200 0.006 0.000 2.150 75 E HA -0.131 4.164 4.350 -0.092 0.000 0.193 75 E C 1.864 178.486 176.600 0.036 0.000 0.985 75 E CA 0.973 57.384 56.400 0.017 0.000 0.814 75 E CB -0.241 29.466 29.700 0.010 0.000 0.752 75 E HN 0.388 nan 8.360 nan 0.000 0.466 76 I N 0.368 120.957 120.570 0.032 0.000 2.127 76 I HA -0.278 3.837 4.170 -0.092 0.000 0.241 76 I C 1.900 178.069 176.117 0.087 0.000 1.075 76 I CA 0.814 62.143 61.300 0.048 0.000 1.334 76 I CB -0.310 37.690 38.000 -0.000 0.000 1.040 76 I HN 0.203 nan 8.210 nan 0.000 0.405 77 I N 0.701 121.333 120.570 0.103 0.000 2.252 77 I HA -0.247 3.868 4.170 -0.092 0.000 0.245 77 I C 2.187 178.450 176.117 0.243 0.000 1.102 77 I CA 1.493 62.905 61.300 0.187 0.000 1.385 77 I CB -1.720 36.398 38.000 0.197 0.000 1.064 77 I HN 0.308 nan 8.210 nan 0.000 0.414 78 N N 1.047 119.836 118.700 0.149 0.000 2.149 78 N HA -0.137 4.548 4.740 -0.092 0.000 0.188 78 N C 1.994 177.584 175.510 0.134 0.000 1.019 78 N CA 1.397 54.527 53.050 0.133 0.000 0.857 78 N CB -0.308 38.202 38.487 0.040 0.000 0.997 78 N HN 0.260 nan 8.380 nan 0.000 0.426 79 S N -0.235 115.518 115.700 0.088 0.000 2.399 79 S HA -0.111 4.304 4.470 -0.092 0.000 0.231 79 S C 2.229 176.827 174.600 -0.002 0.000 1.022 79 S CA 0.627 58.848 58.200 0.035 0.000 0.983 79 S CB -0.459 62.762 63.200 0.034 0.000 0.803 79 S HN 0.522 nan 8.310 nan 0.000 0.480 80 C N 0.894 120.232 119.300 0.064 0.000 2.446 80 C HA -0.008 4.397 4.460 -0.092 0.000 0.277 80 C C 2.230 177.202 174.990 -0.029 0.000 1.275 80 C CA 0.453 59.495 59.018 0.040 0.000 1.727 80 C CB -1.600 26.193 27.740 0.089 0.000 2.010 80 C HN 0.579 nan 8.230 nan 0.000 0.486 81 F N 0.819 120.781 119.950 0.020 0.000 2.171 81 F HA -0.043 4.430 4.527 -0.090 0.000 0.300 81 F C 2.660 178.439 175.800 -0.036 0.000 1.090 81 F CA 1.897 59.901 58.000 0.006 0.000 1.293 81 F CB -0.494 38.499 39.000 -0.011 0.000 1.013 81 F HN 0.204 nan 8.300 nan 0.000 0.486 82 R N 0.407 120.968 120.500 0.101 0.000 2.075 82 R HA -0.117 4.168 4.340 -0.092 0.000 0.232 82 R C 2.291 178.523 176.300 -0.114 0.000 1.126 82 R CA 1.304 57.405 56.100 0.002 0.000 0.963 82 R CB -0.413 29.879 30.300 -0.013 0.000 0.858 82 R HN 0.253 nan 8.270 nan 0.000 0.435 83 A N -0.318 122.320 122.820 -0.304 0.000 1.897 83 A HA -0.027 4.238 4.320 -0.092 0.000 0.215 83 A C 1.445 178.680 177.584 -0.581 0.000 1.181 83 A CA 1.025 52.670 52.037 -0.655 0.000 0.620 83 A CB -0.154 18.076 19.000 -1.285 0.000 0.821 83 A HN 0.439 nan 8.150 nan 0.000 0.443 84 F N -2.626 117.329 119.950 0.008 0.000 2.817 84 F HA 0.397 4.871 4.527 -0.089 0.000 0.333 84 F C 1.665 177.444 175.800 -0.035 0.000 1.085 84 F CA 0.308 58.297 58.000 -0.018 0.000 1.170 84 F CB 0.836 39.813 39.000 -0.038 0.000 1.066 84 F HN 0.367 nan 8.300 nan 0.000 0.564 85 G N 2.045 110.913 108.800 0.114 0.000 2.179 85 G HA2 -0.273 3.632 3.960 -0.092 0.000 0.260 85 G HA3 -0.273 3.632 3.960 -0.092 0.000 0.260 85 G C 0.168 175.108 174.900 0.067 0.000 0.977 85 G CA 0.286 45.462 45.100 0.127 0.000 0.641 85 G HN 0.526 nan 8.290 nan 0.000 0.533 86 R N -2.290 118.064 120.500 -0.243 0.000 2.741 86 R HA 0.664 4.949 4.340 -0.092 0.000 0.276 86 R C -1.541 174.250 176.300 -0.849 0.000 1.028 86 R CA -0.422 55.355 56.100 -0.538 0.000 0.865 86 R CB 0.900 31.104 30.300 -0.159 0.000 1.268 86 R HN 0.769 nan 8.270 nan 0.000 0.475 87 C N 1.694 120.502 119.300 -0.821 0.000 2.679 87 C HA 0.395 4.800 4.460 -0.092 0.000 0.354 87 C C -0.047 174.897 174.990 -0.077 0.000 1.067 87 C CA -0.399 58.377 59.018 -0.403 0.000 1.317 87 C CB 0.686 28.140 27.740 -0.476 0.000 1.843 87 C HN 0.949 nan 8.230 nan 0.000 0.459 88 D N 2.179 122.651 120.400 0.119 0.000 2.324 88 D HA 0.125 4.710 4.640 -0.092 0.000 0.212 88 D C 0.232 176.767 176.300 0.393 0.000 0.984 88 D CA 0.978 55.118 54.000 0.234 0.000 0.885 88 D CB 0.916 41.833 40.800 0.195 0.000 0.996 88 D HN 0.389 nan 8.370 nan 0.000 0.505 89 V N 1.681 121.776 119.914 0.302 0.000 2.760 89 V HA 0.326 4.391 4.120 -0.092 0.000 0.309 89 V C -1.034 175.037 176.094 -0.039 0.000 1.077 89 V CA -0.907 61.430 62.300 0.061 0.000 0.910 89 V CB 2.866 34.635 31.823 -0.090 0.000 1.008 89 V HN -0.033 nan 8.190 nan 0.000 0.424 90 L N 5.871 126.904 121.223 -0.316 0.000 2.356 90 L HA 0.807 5.092 4.340 -0.092 0.000 0.277 90 L C -0.929 175.802 176.870 -0.232 0.000 0.996 90 L CA -0.116 54.553 54.840 -0.284 0.000 0.822 90 L CB 1.964 43.736 42.059 -0.478 0.000 1.256 90 L HN 0.424 nan 8.230 nan 0.000 0.413 91 V N 5.045 124.873 119.914 -0.143 0.000 2.350 91 V HA 0.460 4.525 4.120 -0.092 0.000 0.285 91 V C -0.322 175.722 176.094 -0.083 0.000 1.014 91 V CA -0.686 61.546 62.300 -0.114 0.000 0.831 91 V CB 1.276 33.044 31.823 -0.092 0.000 1.000 91 V HN 0.726 nan 8.190 nan 0.000 0.433 92 N N 3.970 122.618 118.700 -0.087 0.000 2.602 92 N HA 0.147 4.832 4.740 -0.092 0.000 0.238 92 N C 0.649 176.136 175.510 -0.038 0.000 1.084 92 N CA 0.083 53.094 53.050 -0.065 0.000 0.952 92 N CB 1.049 39.493 38.487 -0.071 0.000 1.244 92 N HN 0.790 nan 8.380 nan 0.000 0.512 93 N N 1.343 120.035 118.700 -0.014 0.000 2.460 93 N HA 0.076 4.761 4.740 -0.092 0.000 0.193 93 N C 0.204 175.735 175.510 0.036 0.000 1.080 93 N CA -0.174 52.880 53.050 0.006 0.000 0.869 93 N CB 0.311 38.806 38.487 0.013 0.000 1.201 93 N HN 0.386 nan 8.380 nan 0.000 0.457 94 A N 0.264 123.120 122.820 0.061 0.000 2.531 94 A HA 0.410 4.675 4.320 -0.092 0.000 0.236 94 A C 0.015 177.650 177.584 0.086 0.000 1.062 94 A CA 0.418 52.516 52.037 0.101 0.000 0.760 94 A CB -0.073 19.010 19.000 0.139 0.000 0.995 94 A HN 0.291 nan 8.150 nan 0.000 0.501 95 S N 0.778 116.548 115.700 0.117 0.000 2.584 95 S HA 0.573 4.987 4.470 -0.092 0.000 0.280 95 S C -0.509 174.207 174.600 0.193 0.000 1.162 95 S CA 0.037 58.323 58.200 0.144 0.000 0.951 95 S CB 0.799 64.089 63.200 0.149 0.000 1.108 95 S HN 2.008 nan 8.310 nan 0.000 0.464 96 A N 3.629 126.570 122.820 0.201 0.000 2.354 96 A HA 0.795 5.060 4.320 -0.092 0.000 0.269 96 A C -0.715 177.023 177.584 0.258 0.000 1.109 96 A CA -0.338 51.835 52.037 0.226 0.000 0.800 96 A CB 0.094 19.199 19.000 0.175 0.000 1.045 96 A HN 1.320 nan 8.150 nan 0.000 0.489 97 F N 3.567 123.534 119.950 0.029 0.000 2.915 97 F HA 0.568 5.043 4.527 -0.086 0.000 0.350 97 F C -1.458 174.385 175.800 0.071 0.000 1.248 97 F CA -0.528 57.417 58.000 -0.090 0.000 1.084 97 F CB 1.081 39.985 39.000 -0.160 0.000 1.391 97 F HN 0.771 nan 8.300 nan 0.000 0.548 98 Y N 4.019 124.101 120.300 -0.363 0.000 2.662 98 Y HA 0.672 5.168 4.550 -0.091 0.000 0.334 98 Y C -3.237 172.209 175.900 -0.758 0.000 1.185 98 Y CA -2.873 54.941 58.100 -0.477 0.000 1.074 98 Y CB 0.332 38.654 38.460 -0.231 0.000 1.330 98 Y HN 0.233 nan 8.280 nan 0.000 0.458 99 P HA 0.266 nan 4.420 nan 0.000 0.274 99 P C -0.383 176.707 177.300 -0.350 0.000 1.231 99 P CA -0.128 62.335 63.100 -1.062 0.000 0.790 99 P CB 1.281 32.446 31.700 -0.891 0.000 0.951 100 T N -1.990 112.387 114.554 -0.294 0.000 3.428 100 T HA 0.367 4.662 4.350 -0.092 0.000 0.301 100 T C -2.799 171.853 174.700 -0.081 0.000 1.323 100 T CA -2.109 59.930 62.100 -0.103 0.000 1.647 100 T CB -0.270 68.569 68.868 -0.048 0.000 0.871 100 T HN 0.100 nan 8.240 nan 0.000 0.627 101 P HA 0.134 nan 4.420 nan 0.000 0.261 101 P C 1.029 178.318 177.300 -0.018 0.000 1.173 101 P CA -0.227 62.848 63.100 -0.042 0.000 0.760 101 P CB 0.678 32.355 31.700 -0.038 0.000 0.783 102 L N 2.129 123.350 121.223 -0.004 0.000 2.156 102 L HA -0.036 4.249 4.340 -0.092 0.000 0.208 102 L C 1.102 177.972 176.870 0.001 0.000 1.095 102 L CA 1.090 55.931 54.840 0.002 0.000 0.770 102 L CB -0.159 41.906 42.059 0.009 0.000 0.914 102 L HN 0.200 nan 8.230 nan 0.000 0.439 114 K N 0.664 121.020 120.400 -0.074 0.000 2.295 114 K HA 0.467 4.732 4.320 -0.092 0.000 0.270 114 K C 1.088 177.677 176.600 -0.018 0.000 1.011 114 K CA -0.030 56.228 56.287 -0.048 0.000 0.953 114 K CB 0.747 33.207 32.500 -0.066 0.000 0.956 114 K HN 0.714 nan 8.250 nan 0.000 0.477 115 T N -1.543 113.009 114.554 -0.002 0.000 2.856 115 T HA -0.014 4.281 4.350 -0.092 0.000 0.306 115 T C 1.242 175.954 174.700 0.021 0.000 1.062 115 T CA -0.796 61.308 62.100 0.007 0.000 1.083 115 T CB 1.142 70.015 68.868 0.009 0.000 0.984 115 T HN 0.312 nan 8.240 nan 0.000 0.542 116 V N 0.881 120.806 119.914 0.019 0.000 2.407 116 V HA -0.120 3.945 4.120 -0.092 0.000 0.248 116 V C 2.636 178.750 176.094 0.033 0.000 1.055 116 V CA 2.444 64.760 62.300 0.028 0.000 1.049 116 V CB -0.898 30.936 31.823 0.017 0.000 0.662 116 V HN 1.074 nan 8.190 nan 0.000 0.455 117 E N -0.744 119.472 120.200 0.025 0.000 2.085 117 E HA -0.237 4.058 4.350 -0.092 0.000 0.194 117 E C 2.142 178.764 176.600 0.037 0.000 0.994 117 E CA 1.980 58.395 56.400 0.025 0.000 0.801 117 E CB -0.177 29.534 29.700 0.018 0.000 0.743 117 E HN 0.658 nan 8.360 nan 0.000 0.453 118 T N 0.689 115.270 114.554 0.044 0.000 2.857 118 T HA -0.121 4.174 4.350 -0.092 0.000 0.266 118 T C 1.792 176.555 174.700 0.105 0.000 1.048 118 T CA 1.160 63.297 62.100 0.061 0.000 1.139 118 T CB -0.088 68.809 68.868 0.049 0.000 0.874 118 T HN 0.258 nan 8.240 nan 0.000 0.455 119 Q N 0.286 120.159 119.800 0.122 0.000 2.084 119 Q HA -0.075 4.210 4.340 -0.092 0.000 0.202 119 Q C 2.533 178.597 176.000 0.107 0.000 0.978 119 Q CA 1.180 57.100 55.803 0.194 0.000 0.844 119 Q CB -0.379 28.473 28.738 0.191 0.000 0.898 119 Q HN 0.333 nan 8.270 nan 0.000 0.426 120 V N 1.041 120.992 119.914 0.063 0.000 2.295 120 V HA -0.304 3.761 4.120 -0.092 0.000 0.246 120 V C 2.302 178.416 176.094 0.034 0.000 1.049 120 V CA 1.891 64.211 62.300 0.034 0.000 1.024 120 V CB -1.052 30.784 31.823 0.021 0.000 0.648 120 V HN 0.423 nan 8.190 nan 0.000 0.447 121 A N -0.436 122.410 122.820 0.044 0.000 1.883 121 A HA -0.270 3.995 4.320 -0.092 0.000 0.217 121 A C 2.184 179.796 177.584 0.047 0.000 1.186 121 A CA 2.139 54.199 52.037 0.039 0.000 0.624 121 A CB -0.467 18.557 19.000 0.040 0.000 0.822 121 A HN 0.655 nan 8.150 nan 0.000 0.444 122 E N -0.488 119.760 120.200 0.080 0.000 2.046 122 E HA -0.051 4.244 4.350 -0.092 0.000 0.190 122 E C 2.018 178.656 176.600 0.062 0.000 0.982 122 E CA 1.030 57.489 56.400 0.099 0.000 0.800 122 E CB -0.217 29.607 29.700 0.206 0.000 0.756 122 E HN 0.599 nan 8.360 nan 0.000 0.449 123 L N 0.709 121.946 121.223 0.023 0.000 2.131 123 L HA -0.100 4.185 4.340 -0.092 0.000 0.206 123 L C 2.247 179.118 176.870 0.002 0.000 1.087 123 L CA 0.428 55.255 54.840 -0.022 0.000 0.767 123 L CB -0.088 41.908 42.059 -0.104 0.000 0.917 123 L HN 0.184 nan 8.230 nan 0.000 0.441 124 I N -0.401 120.170 120.570 0.001 0.000 2.480 124 I HA -0.025 4.090 4.170 -0.092 0.000 0.251 124 I C 2.605 178.722 176.117 0.001 0.000 1.124 124 I CA 1.174 62.470 61.300 -0.007 0.000 1.444 124 I CB -1.808 36.185 38.000 -0.011 0.000 1.098 124 I HN 0.169 nan 8.210 nan 0.000 0.428 125 G N 1.719 110.526 108.800 0.012 0.000 2.480 125 G HA2 -0.312 3.593 3.960 -0.092 0.000 0.216 125 G HA3 -0.312 3.593 3.960 -0.092 0.000 0.216 125 G C 1.747 176.654 174.900 0.012 0.000 1.200 125 G CA 2.100 47.208 45.100 0.014 0.000 0.782 125 G HN 0.453 nan 8.290 nan 0.000 0.554 126 T N -1.153 113.413 114.554 0.020 0.000 2.777 126 T HA -0.067 4.228 4.350 -0.092 0.000 0.266 126 T C 2.036 176.748 174.700 0.020 0.000 1.040 126 T CA 1.447 63.561 62.100 0.024 0.000 1.141 126 T CB -0.240 68.662 68.868 0.058 0.000 0.868 126 T HN 0.218 nan 8.240 nan 0.000 0.444 127 N N 1.067 119.776 118.700 0.015 0.000 2.424 127 N HA 0.314 4.999 4.740 -0.092 0.000 0.178 127 N C 1.583 177.079 175.510 -0.023 0.000 1.060 127 N CA 1.008 54.052 53.050 -0.010 0.000 0.901 127 N CB 0.350 38.809 38.487 -0.046 0.000 0.979 127 N HN 0.657 nan 8.380 nan 0.000 0.451 128 A N -0.100 122.715 122.820 -0.008 0.000 1.773 128 A HA 0.206 4.471 4.320 -0.092 0.000 0.210 128 A C 1.597 179.207 177.584 0.043 0.000 1.775 128 A CA -0.099 51.939 52.037 0.001 0.000 1.157 128 A CB 0.104 19.090 19.000 -0.024 0.000 1.119 128 A HN -0.047 nan 8.150 nan 0.000 0.501 129 I N 1.274 121.868 120.570 0.040 0.000 2.286 129 I HA -0.085 4.030 4.170 -0.092 0.000 0.245 129 I C 2.868 179.066 176.117 0.135 0.000 1.104 129 I CA 1.627 62.983 61.300 0.092 0.000 1.397 129 I CB -1.672 36.359 38.000 0.051 0.000 1.072 129 I HN 0.347 nan 8.210 nan 0.000 0.417 130 A N 1.722 124.577 122.820 0.058 0.000 1.877 130 A HA -0.108 4.157 4.320 -0.092 0.000 0.216 130 A C 0.243 177.833 177.584 0.010 0.000 1.186 130 A CA 1.620 53.667 52.037 0.018 0.000 0.620 130 A CB -2.058 16.924 19.000 -0.030 0.000 0.822 130 A HN 0.264 nan 8.150 nan 0.000 0.443 131 P HA -0.211 nan 4.420 nan 0.000 0.216 131 P C 1.478 178.798 177.300 0.034 0.000 1.154 131 P CA 1.403 64.505 63.100 0.003 0.000 0.865 131 P CB -0.189 31.515 31.700 0.005 0.000 0.789 132 F N 0.074 119.999 119.950 -0.041 0.000 2.102 132 F HA -0.157 4.314 4.527 -0.093 0.000 0.298 132 F C 1.970 177.756 175.800 -0.023 0.000 1.105 132 F CA 1.520 59.502 58.000 -0.031 0.000 1.239 132 F CB -1.023 37.961 39.000 -0.025 0.000 0.991 132 F HN -0.256 nan 8.300 nan 0.000 0.474 133 L N -0.112 121.004 121.223 -0.178 0.000 2.056 133 L HA -0.204 4.081 4.340 -0.092 0.000 0.207 133 L C 2.515 179.269 176.870 -0.194 0.000 1.078 133 L CA 1.096 55.781 54.840 -0.258 0.000 0.749 133 L CB -0.789 41.245 42.059 -0.041 0.000 0.901 133 L HN 0.234 nan 8.230 nan 0.000 0.433 134 L N -0.827 120.328 121.223 -0.113 0.000 2.131 134 L HA -0.193 4.092 4.340 -0.092 0.000 0.210 134 L C 2.588 179.428 176.870 -0.050 0.000 1.092 134 L CA 1.327 56.127 54.840 -0.067 0.000 0.759 134 L CB -0.720 41.299 42.059 -0.066 0.000 0.903 134 L HN 0.256 nan 8.230 nan 0.000 0.435 135 T N -0.591 113.893 114.554 -0.116 0.000 2.737 135 T HA -0.239 4.056 4.350 -0.092 0.000 0.265 135 T C 1.838 176.483 174.700 -0.092 0.000 1.038 135 T CA 1.460 63.502 62.100 -0.096 0.000 1.144 135 T CB -0.156 68.641 68.868 -0.118 0.000 0.866 135 T HN 0.264 nan 8.240 nan 0.000 0.434 136 M N 1.084 120.527 119.600 -0.262 0.000 2.073 136 M HA -0.174 4.251 4.480 -0.092 0.000 0.258 136 M C 2.350 178.573 176.300 -0.130 0.000 1.070 136 M CA 1.735 56.877 55.300 -0.263 0.000 1.103 136 M CB -0.235 32.098 32.600 -0.446 0.000 1.321 136 M HN 0.119 nan 8.290 nan 0.000 0.405 137 S N 0.081 115.727 115.700 -0.091 0.000 2.368 137 S HA -0.156 4.259 4.470 -0.092 0.000 0.225 137 S C 1.525 176.144 174.600 0.031 0.000 1.030 137 S CA 1.523 59.702 58.200 -0.036 0.000 0.999 137 S CB -0.641 62.548 63.200 -0.019 0.000 0.844 137 S HN 0.620 nan 8.310 nan 0.000 0.459 138 F N 2.436 122.357 119.950 -0.049 0.000 2.095 138 F HA -0.148 4.327 4.527 -0.087 0.000 0.298 138 F C 2.294 178.087 175.800 -0.012 0.000 1.104 138 F CA 1.288 59.294 58.000 0.010 0.000 1.232 138 F CB -0.553 38.441 39.000 -0.010 0.000 0.987 138 F HN 0.184 nan 8.300 nan 0.000 0.475 139 A N -0.222 122.657 122.820 0.098 0.000 1.929 139 A HA -0.164 4.101 4.320 -0.092 0.000 0.216 139 A C 2.102 179.575 177.584 -0.185 0.000 1.176 139 A CA 1.500 53.496 52.037 -0.068 0.000 0.628 139 A CB -0.742 18.200 19.000 -0.097 0.000 0.816 139 A HN 0.598 nan 8.150 nan 0.000 0.444 140 Q N -0.984 118.722 119.800 -0.156 0.000 2.297 140 Q HA -0.032 4.253 4.340 -0.092 0.000 0.204 140 Q C 1.952 177.846 176.000 -0.176 0.000 0.962 140 Q CA 0.523 56.230 55.803 -0.162 0.000 0.879 140 Q CB -0.046 28.611 28.738 -0.134 0.000 0.947 140 Q HN 0.384 nan 8.270 nan 0.000 0.462 141 R N 0.312 120.689 120.500 -0.204 0.000 2.236 141 R HA 0.035 4.320 4.340 -0.092 0.000 0.208 141 R C 0.754 176.912 176.300 -0.236 0.000 1.036 141 R CA 0.535 56.451 56.100 -0.306 0.000 1.001 141 R CB 0.153 30.213 30.300 -0.399 0.000 0.896 141 R HN 0.318 nan 8.270 nan 0.000 0.464 153 N N 3.149 121.879 118.700 0.050 0.000 2.750 153 N HA 0.356 5.041 4.740 -0.092 0.000 0.253 153 N C -1.216 174.354 175.510 0.099 0.000 1.408 153 N CA -0.425 52.661 53.050 0.061 0.000 0.780 153 N CB 0.342 38.857 38.487 0.046 0.000 1.191 153 N HN 0.742 nan 8.380 nan 0.000 0.511 154 L N 1.493 122.789 121.223 0.121 0.000 2.360 154 L HA 0.462 4.747 4.340 -0.092 0.000 0.276 154 L C 0.488 177.451 176.870 0.155 0.000 1.121 154 L CA -0.272 54.691 54.840 0.206 0.000 0.845 154 L CB 0.694 42.902 42.059 0.249 0.000 1.143 154 L HN 0.531 nan 8.230 nan 0.000 0.452 155 S N 3.757 119.523 115.700 0.109 0.000 2.596 155 S HA 0.758 5.173 4.470 -0.092 0.000 0.270 155 S C -0.980 173.490 174.600 -0.217 0.000 1.155 155 S CA -0.893 57.286 58.200 -0.035 0.000 0.827 155 S CB 1.907 65.079 63.200 -0.046 0.000 1.130 155 S HN 0.412 nan 8.310 nan 0.000 0.467 156 I N 1.509 121.933 120.570 -0.245 0.000 2.509 156 I HA 0.594 4.709 4.170 -0.092 0.000 0.293 156 I C -1.181 174.823 176.117 -0.187 0.000 1.020 156 I CA -1.113 59.997 61.300 -0.316 0.000 1.088 156 I CB 2.243 40.029 38.000 -0.356 0.000 1.267 156 I HN 0.507 nan 8.210 nan 0.000 0.430 157 V N 5.172 124.984 119.914 -0.169 0.000 2.444 157 V HA 0.411 4.476 4.120 -0.092 0.000 0.294 157 V C -0.493 175.540 176.094 -0.102 0.000 1.022 157 V CA -0.799 61.432 62.300 -0.116 0.000 0.850 157 V CB 1.732 33.495 31.823 -0.101 0.000 0.992 157 V HN 0.620 nan 8.190 nan 0.000 0.426 158 N N 4.340 122.992 118.700 -0.081 0.000 2.421 158 N HA 0.441 5.126 4.740 -0.092 0.000 0.285 158 N C -0.846 174.630 175.510 -0.056 0.000 1.027 158 N CA -0.578 52.431 53.050 -0.068 0.000 0.918 158 N CB 2.165 40.615 38.487 -0.061 0.000 1.152 158 N HN 0.431 nan 8.380 nan 0.000 0.485 159 L N 2.550 123.743 121.223 -0.050 0.000 2.325 159 L HA 0.258 4.543 4.340 -0.092 0.000 0.284 159 L C 0.672 177.512 176.870 -0.051 0.000 1.089 159 L CA -0.054 54.759 54.840 -0.045 0.000 0.836 159 L CB -0.214 41.824 42.059 -0.036 0.000 1.184 159 L HN 0.536 nan 8.230 nan 0.000 0.444 160 C N 2.462 121.727 119.300 -0.058 0.000 2.269 160 C HA 0.545 4.950 4.460 -0.092 0.000 0.358 160 C C 0.390 175.337 174.990 -0.073 0.000 2.879 160 C CA -0.437 58.535 59.018 -0.078 0.000 1.858 160 C CB 1.732 29.424 27.740 -0.081 0.000 2.419 160 C HN 0.768 nan 8.230 nan 0.000 0.366 161 D N -1.266 119.083 120.400 -0.086 0.000 2.891 161 D HA 0.404 4.989 4.640 -0.092 0.000 0.224 161 D C 0.145 176.404 176.300 -0.067 0.000 1.321 161 D CA -0.153 53.810 54.000 -0.062 0.000 0.929 161 D CB 1.688 42.474 40.800 -0.023 0.000 1.551 161 D HN 0.528 nan 8.370 nan 0.000 0.574 162 A N 3.875 126.664 122.820 -0.052 0.000 2.067 162 A HA -0.072 4.193 4.320 -0.092 0.000 0.219 162 A C 1.520 179.090 177.584 -0.023 0.000 1.158 162 A CA 0.909 52.923 52.037 -0.038 0.000 0.661 162 A CB -0.166 18.817 19.000 -0.028 0.000 0.801 162 A HN 0.572 nan 8.150 nan 0.000 0.452 163 M N 0.711 120.303 119.600 -0.013 0.000 2.551 163 M HA 0.073 4.498 4.480 -0.092 0.000 0.252 163 M C 1.588 177.906 176.300 0.029 0.000 1.219 163 M CA 0.210 55.523 55.300 0.022 0.000 0.978 163 M CB -0.534 32.089 32.600 0.038 0.000 1.533 163 M HN 0.374 nan 8.290 nan 0.000 0.474 164 V N -1.649 118.247 119.914 -0.030 0.000 2.490 164 V HA -0.169 3.896 4.120 -0.092 0.000 0.250 164 V C 1.230 177.362 176.094 0.063 0.000 1.061 164 V CA 1.746 64.001 62.300 -0.074 0.000 1.064 164 V CB -0.641 30.959 31.823 -0.373 0.000 0.670 164 V HN 0.298 nan 8.190 nan 0.000 0.461 165 D N -0.165 120.272 120.400 0.063 0.000 2.339 165 D HA 0.128 4.713 4.640 -0.092 0.000 0.217 165 D C 0.743 177.107 176.300 0.107 0.000 1.050 165 D CA 0.419 54.495 54.000 0.127 0.000 0.856 165 D CB 0.382 41.238 40.800 0.095 0.000 0.922 165 D HN 0.620 nan 8.370 nan 0.000 0.518 166 Q N 1.092 120.952 119.800 0.098 0.000 3.075 166 Q HA 0.213 4.498 4.340 -0.092 0.000 0.318 166 Q C -2.477 173.595 176.000 0.120 0.000 0.907 166 Q CA -1.280 54.584 55.803 0.102 0.000 0.882 166 Q CB 2.267 31.060 28.738 0.091 0.000 1.386 166 Q HN 0.061 nan 8.270 nan 0.000 0.408 167 P HA 0.135 nan 4.420 nan 0.000 0.276 167 P C -0.219 177.174 177.300 0.154 0.000 1.244 167 P CA -0.444 62.747 63.100 0.153 0.000 0.801 167 P CB 1.027 32.836 31.700 0.182 0.000 1.006 168 C N 2.444 121.817 119.300 0.121 0.000 2.642 168 C HA 0.113 4.518 4.460 -0.092 0.000 0.420 168 C C 1.289 176.440 174.990 0.269 0.000 1.349 168 C CA -0.139 58.952 59.018 0.121 0.000 1.821 168 C CB -1.307 26.289 27.740 -0.239 0.000 2.637 168 C HN 0.608 nan 8.230 nan 0.000 0.605 169 M N 4.188 123.945 119.600 0.261 0.000 2.248 169 M HA 0.330 4.755 4.480 -0.092 0.000 0.343 169 M C 0.996 177.495 176.300 0.331 0.000 1.243 169 M CA 1.473 56.919 55.300 0.243 0.000 1.025 169 M CB -0.204 32.502 32.600 0.176 0.000 1.759 169 M HN 1.149 nan 8.290 nan 0.000 0.452 170 A N 3.856 126.800 122.820 0.205 0.000 2.952 170 A HA -0.217 4.048 4.320 -0.092 0.000 0.252 170 A C 0.214 177.782 177.584 -0.027 0.000 1.323 170 A CA 1.268 53.350 52.037 0.075 0.000 0.957 170 A CB -2.696 16.303 19.000 -0.001 0.000 1.130 170 A HN 0.786 nan 8.150 nan 0.000 0.799 171 F N 0.545 120.523 119.950 0.046 0.000 2.963 171 F HA 0.318 4.791 4.527 -0.089 0.000 0.321 171 F C 1.708 177.571 175.800 0.105 0.000 1.234 171 F CA 0.649 58.681 58.000 0.054 0.000 1.296 171 F CB 0.281 39.329 39.000 0.080 0.000 0.981 171 F HN 0.174 nan 8.300 nan 0.000 0.507 172 S N 0.286 116.081 115.700 0.158 0.000 2.359 172 S HA -0.196 4.219 4.470 -0.092 0.000 0.223 172 S C 2.250 176.911 174.600 0.102 0.000 1.039 172 S CA 1.439 59.709 58.200 0.118 0.000 1.042 172 S CB -0.255 62.980 63.200 0.058 0.000 0.915 172 S HN 0.458 nan 8.310 nan 0.000 0.439 173 L N -0.310 120.953 121.223 0.067 0.000 2.093 173 L HA -0.123 4.162 4.340 -0.092 0.000 0.208 173 L C 2.342 179.252 176.870 0.066 0.000 1.085 173 L CA 1.485 56.348 54.840 0.039 0.000 0.755 173 L CB -0.524 41.535 42.059 0.001 0.000 0.904 173 L HN 0.381 nan 8.230 nan 0.000 0.435 174 Y N 0.819 121.131 120.300 0.019 0.000 2.165 174 Y HA -0.316 4.177 4.550 -0.094 0.000 0.286 174 Y C 2.503 178.477 175.900 0.124 0.000 1.155 174 Y CA 2.068 60.220 58.100 0.086 0.000 1.164 174 Y CB -0.390 38.202 38.460 0.220 0.000 0.978 174 Y HN 0.221 nan 8.280 nan 0.000 0.513 175 N N -0.165 118.603 118.700 0.112 0.000 2.142 175 N HA -0.200 4.485 4.740 -0.092 0.000 0.186 175 N C 1.855 177.395 175.510 0.049 0.000 1.023 175 N CA 1.620 54.707 53.050 0.062 0.000 0.852 175 N CB -0.171 38.445 38.487 0.216 0.000 0.998 175 N HN 0.454 nan 8.380 nan 0.000 0.424 176 M N 0.299 119.919 119.600 0.034 0.000 2.080 176 M HA -0.117 4.308 4.480 -0.092 0.000 0.260 176 M C 2.355 178.647 176.300 -0.014 0.000 1.068 176 M CA 1.883 57.189 55.300 0.009 0.000 1.109 176 M CB -0.634 31.961 32.600 -0.008 0.000 1.342 176 M HN 0.231 nan 8.290 nan 0.000 0.405 177 G N 0.392 109.147 108.800 -0.074 0.000 2.421 177 G HA2 -0.194 3.711 3.960 -0.092 0.000 0.216 177 G HA3 -0.194 3.711 3.960 -0.092 0.000 0.216 177 G C 1.654 176.469 174.900 -0.141 0.000 1.171 177 G CA 0.734 45.772 45.100 -0.104 0.000 0.775 177 G HN 0.236 nan 8.290 nan 0.000 0.543 178 K N 0.209 120.451 120.400 -0.264 0.000 2.097 178 K HA -0.039 4.226 4.320 -0.092 0.000 0.206 178 K C 2.073 178.582 176.600 -0.153 0.000 1.049 178 K CA 0.768 56.901 56.287 -0.257 0.000 0.933 178 K CB -0.618 31.633 32.500 -0.414 0.000 0.717 178 K HN 0.432 nan 8.250 nan 0.000 0.442 179 H N 0.371 119.367 119.070 -0.123 0.000 2.353 179 H HA -0.021 4.482 4.556 -0.088 0.000 0.300 179 H C 1.914 177.203 175.328 -0.064 0.000 1.090 179 H CA 1.482 57.486 56.048 -0.074 0.000 1.327 179 H CB 0.164 29.893 29.762 -0.054 0.000 1.383 179 H HN 0.190 nan 8.280 nan 0.000 0.508 180 A N 1.032 123.887 122.820 0.058 0.000 1.940 180 A HA -0.158 4.107 4.320 -0.092 0.000 0.219 180 A C 2.452 180.028 177.584 -0.013 0.000 1.176 180 A CA 1.240 53.280 52.037 0.004 0.000 0.631 180 A CB -0.689 18.297 19.000 -0.023 0.000 0.814 180 A HN 0.281 nan 8.150 nan 0.000 0.446 181 L N -0.186 121.016 121.223 -0.034 0.000 2.093 181 L HA -0.084 4.201 4.340 -0.092 0.000 0.208 181 L C 2.417 179.264 176.870 -0.038 0.000 1.085 181 L CA 1.608 56.425 54.840 -0.039 0.000 0.755 181 L CB -0.504 41.517 42.059 -0.064 0.000 0.904 181 L HN 0.173 nan 8.230 nan 0.000 0.435 182 V N -0.160 119.722 119.914 -0.052 0.000 2.295 182 V HA -0.237 3.828 4.120 -0.092 0.000 0.246 182 V C 2.615 178.700 176.094 -0.015 0.000 1.049 182 V CA 1.833 64.105 62.300 -0.046 0.000 1.024 182 V CB -1.658 30.121 31.823 -0.073 0.000 0.648 182 V HN 0.600 nan 8.190 nan 0.000 0.447 183 G N -0.050 108.751 108.800 0.002 0.000 2.446 183 G HA2 -0.288 3.617 3.960 -0.092 0.000 0.217 183 G HA3 -0.288 3.617 3.960 -0.092 0.000 0.217 183 G C 1.591 176.497 174.900 0.010 0.000 1.168 183 G CA 1.272 46.377 45.100 0.008 0.000 0.771 183 G HN 0.442 nan 8.290 nan 0.000 0.551 184 L N 1.060 122.291 121.223 0.013 0.000 2.012 184 L HA -0.047 4.238 4.340 -0.092 0.000 0.210 184 L C 2.891 179.776 176.870 0.025 0.000 1.073 184 L CA 2.759 57.623 54.840 0.040 0.000 0.748 184 L CB -1.123 40.971 42.059 0.059 0.000 0.891 184 L HN 0.206 nan 8.230 nan 0.000 0.431 185 T N -0.560 113.994 114.554 0.001 0.000 2.720 185 T HA -0.238 4.057 4.350 -0.092 0.000 0.268 185 T C 1.812 176.508 174.700 -0.006 0.000 1.037 185 T CA 1.992 64.085 62.100 -0.013 0.000 1.144 185 T CB -0.211 68.641 68.868 -0.027 0.000 0.864 185 T HN 0.529 nan 8.240 nan 0.000 0.444 186 Q N 0.440 120.240 119.800 -0.001 0.000 2.062 186 Q HA 0.014 4.299 4.340 -0.092 0.000 0.196 186 Q C 2.818 178.825 176.000 0.012 0.000 0.967 186 Q CA 1.219 57.023 55.803 0.002 0.000 0.832 186 Q CB -0.155 28.585 28.738 0.003 0.000 0.899 186 Q HN 0.365 nan 8.270 nan 0.000 0.442 187 S N 0.995 116.708 115.700 0.021 0.000 2.368 187 S HA -0.164 4.251 4.470 -0.092 0.000 0.225 187 S C 2.070 176.696 174.600 0.044 0.000 1.030 187 S CA 1.146 59.366 58.200 0.035 0.000 0.999 187 S CB -0.271 62.955 63.200 0.044 0.000 0.844 187 S HN 0.488 nan 8.310 nan 0.000 0.459 188 A N 1.377 124.224 122.820 0.044 0.000 1.930 188 A HA 0.218 4.483 4.320 -0.092 0.000 0.217 188 A C 2.327 179.928 177.584 0.028 0.000 1.175 188 A CA 1.514 53.575 52.037 0.039 0.000 0.627 188 A CB -0.983 18.032 19.000 0.025 0.000 0.815 188 A HN 0.494 nan 8.150 nan 0.000 0.443 189 A N -0.239 122.589 122.820 0.013 0.000 1.883 189 A HA -0.097 4.168 4.320 -0.092 0.000 0.217 189 A C 2.140 179.733 177.584 0.015 0.000 1.186 189 A CA 1.676 53.716 52.037 0.004 0.000 0.624 189 A CB -0.581 18.411 19.000 -0.014 0.000 0.822 189 A HN 0.447 nan 8.150 nan 0.000 0.444 190 L N -0.213 121.021 121.223 0.019 0.000 2.017 190 L HA -0.135 4.150 4.340 -0.092 0.000 0.208 190 L C 2.286 179.186 176.870 0.049 0.000 1.073 190 L CA 2.635 57.489 54.840 0.023 0.000 0.745 190 L CB -0.985 41.086 42.059 0.021 0.000 0.894 190 L HN 0.681 nan 8.230 nan 0.000 0.432 191 E N -0.735 119.506 120.200 0.068 0.000 2.158 191 E HA -0.126 4.169 4.350 -0.092 0.000 0.191 191 E C 2.125 178.837 176.600 0.187 0.000 0.982 191 E CA 0.392 56.858 56.400 0.109 0.000 0.823 191 E CB 0.146 29.902 29.700 0.094 0.000 0.766 191 E HN 0.512 nan 8.360 nan 0.000 0.468 192 L N -0.060 121.256 121.223 0.155 0.000 2.567 192 L HA 0.231 4.515 4.340 -0.092 0.000 0.225 192 L C 2.277 179.289 176.870 0.237 0.000 1.119 192 L CA 0.233 55.212 54.840 0.230 0.000 0.871 192 L CB 0.027 42.151 42.059 0.107 0.000 1.036 192 L HN 0.129 nan 8.230 nan 0.000 0.459 193 A N 1.458 124.354 122.820 0.126 0.000 1.908 193 A HA -0.112 4.153 4.320 -0.092 0.000 0.218 193 A C -0.027 177.581 177.584 0.040 0.000 1.181 193 A CA 1.494 53.566 52.037 0.058 0.000 0.627 193 A CB -1.635 17.366 19.000 0.001 0.000 0.818 193 A HN 0.265 nan 8.150 nan 0.000 0.445 194 P HA -0.146 nan 4.420 nan 0.000 0.220 194 P C 0.328 177.473 177.300 -0.257 0.000 1.144 194 P CA 1.066 64.067 63.100 -0.165 0.000 0.800 194 P CB -0.180 31.343 31.700 -0.295 0.000 0.772 195 Y N -2.085 118.224 120.300 0.014 0.000 2.466 195 Y HA 0.359 4.853 4.550 -0.093 0.000 0.272 195 Y C 1.885 177.801 175.900 0.026 0.000 1.169 195 Y CA 0.395 58.507 58.100 0.019 0.000 1.285 195 Y CB -0.500 37.975 38.460 0.026 0.000 1.078 195 Y HN -0.032 nan 8.280 nan 0.000 0.523 196 G N 0.985 109.863 108.800 0.131 0.000 2.148 196 G HA2 -0.313 3.592 3.960 -0.092 0.000 0.254 196 G HA3 -0.313 3.592 3.960 -0.092 0.000 0.254 196 G C 0.019 174.985 174.900 0.111 0.000 0.981 196 G CA 0.085 45.240 45.100 0.091 0.000 0.670 196 G HN 0.348 nan 8.290 nan 0.000 0.528 197 I N 1.172 121.832 120.570 0.150 0.000 2.312 197 I HA 0.356 4.471 4.170 -0.092 0.000 0.291 197 I C 1.023 177.185 176.117 0.075 0.000 1.031 197 I CA -0.599 60.789 61.300 0.146 0.000 1.293 197 I CB 0.773 38.900 38.000 0.211 0.000 1.403 197 I HN 0.025 nan 8.210 nan 0.000 0.484 198 R N 4.932 125.453 120.500 0.035 0.000 2.404 198 R HA 0.675 4.960 4.340 -0.092 0.000 0.291 198 R C -1.053 175.224 176.300 -0.038 0.000 1.025 198 R CA -0.678 55.414 56.100 -0.014 0.000 0.991 198 R CB 1.768 32.047 30.300 -0.035 0.000 1.053 198 R HN 0.352 nan 8.270 nan 0.000 0.479 199 V N 3.464 123.350 119.914 -0.046 0.000 2.525 199 V HA 0.385 4.450 4.120 -0.092 0.000 0.299 199 V C -0.533 175.527 176.094 -0.056 0.000 1.034 199 V CA -0.879 61.384 62.300 -0.062 0.000 0.863 199 V CB 1.585 33.379 31.823 -0.048 0.000 0.999 199 V HN 0.812 nan 8.190 nan 0.000 0.423 200 N N 2.095 120.756 118.700 -0.065 0.000 2.697 200 N HA 0.739 5.424 4.740 -0.092 0.000 0.272 200 N C -0.411 175.069 175.510 -0.049 0.000 1.381 200 N CA -0.421 52.599 53.050 -0.049 0.000 0.797 200 N CB 2.864 41.323 38.487 -0.046 0.000 1.523 200 N HN 0.800 nan 8.380 nan 0.000 0.518 201 G N -0.461 108.319 108.800 -0.034 0.000 2.519 201 G HA2 0.605 4.510 3.960 -0.092 0.000 0.307 201 G HA3 0.605 4.510 3.960 -0.092 0.000 0.307 201 G C -1.329 173.558 174.900 -0.021 0.000 1.266 201 G CA -0.333 44.746 45.100 -0.035 0.000 0.970 201 G HN 0.245 nan 8.290 nan 0.000 0.481 202 V N 0.540 120.438 119.914 -0.027 0.000 2.487 202 V HA 0.694 4.759 4.120 -0.092 0.000 0.298 202 V C 0.110 176.185 176.094 -0.032 0.000 1.028 202 V CA -0.747 61.543 62.300 -0.018 0.000 0.860 202 V CB 1.618 33.434 31.823 -0.012 0.000 0.991 202 V HN 1.142 nan 8.190 nan 0.000 0.427 203 A N 7.144 129.945 122.820 -0.031 0.000 2.511 203 A HA 0.801 5.066 4.320 -0.092 0.000 0.340 203 A C -2.732 174.825 177.584 -0.044 0.000 1.396 203 A CA -1.617 50.394 52.037 -0.043 0.000 0.887 203 A CB 0.409 19.382 19.000 -0.044 0.000 1.145 203 A HN 0.595 nan 8.150 nan 0.000 0.497 204 P HA 0.243 nan 4.420 nan 0.000 0.272 204 P C 0.991 178.248 177.300 -0.072 0.000 1.223 204 P CA 0.306 63.367 63.100 -0.064 0.000 0.784 204 P CB 1.292 32.943 31.700 -0.083 0.000 0.923 205 G N 1.113 109.873 108.800 -0.066 0.000 2.568 205 G HA2 0.251 4.156 3.960 -0.092 0.000 0.212 205 G HA3 0.251 4.156 3.960 -0.092 0.000 0.212 205 G C -0.272 174.554 174.900 -0.124 0.000 1.821 205 G CA 0.080 45.140 45.100 -0.067 0.000 0.904 205 G HN 0.529 nan 8.290 nan 0.000 0.566 206 V N -0.751 119.104 119.914 -0.100 0.000 2.347 206 V HA 0.725 4.790 4.120 -0.092 0.000 0.280 206 V C 0.084 176.114 176.094 -0.108 0.000 1.021 206 V CA -0.080 62.128 62.300 -0.154 0.000 0.847 206 V CB 0.750 32.500 31.823 -0.122 0.000 0.990 206 V HN 0.474 nan 8.190 nan 0.000 0.444 207 S N 4.893 120.512 115.700 -0.135 0.000 4.093 207 S HA 0.601 5.016 4.470 -0.092 0.000 0.213 207 S C 0.242 174.781 174.600 -0.102 0.000 1.039 207 S CA -0.823 57.319 58.200 -0.097 0.000 1.687 207 S CB 0.434 63.579 63.200 -0.091 0.000 0.882 207 S HN 0.806 nan 8.310 nan 0.000 0.701 208 L N 3.220 124.388 121.223 -0.091 0.000 2.584 208 L HA 0.113 4.398 4.340 -0.092 0.000 0.272 208 L C -0.136 176.669 176.870 -0.107 0.000 1.195 208 L CA -0.474 54.319 54.840 -0.077 0.000 0.920 208 L CB -0.086 41.937 42.059 -0.060 0.000 1.173 208 L HN 0.460 nan 8.230 nan 0.000 0.489 209 L N 5.326 126.498 121.223 -0.086 0.000 2.464 209 L HA 0.282 4.567 4.340 -0.092 0.000 0.264 209 L C -1.716 175.119 176.870 -0.058 0.000 1.199 209 L CA -1.471 53.309 54.840 -0.099 0.000 0.818 209 L CB -0.282 41.745 42.059 -0.054 0.000 1.102 209 L HN 0.362 nan 8.230 nan 0.000 0.473 210 P HA 0.003 nan 4.420 nan 0.000 0.265 210 P C 1.094 178.412 177.300 0.031 0.000 1.193 210 P CA -0.223 62.892 63.100 0.025 0.000 0.765 210 P CB 0.451 32.206 31.700 0.093 0.000 0.823 211 V N 1.364 121.299 119.914 0.034 0.000 2.392 211 V HA -0.243 3.822 4.120 -0.092 0.000 0.249 211 V C 1.836 177.951 176.094 0.036 0.000 1.059 211 V CA 2.019 64.336 62.300 0.029 0.000 1.051 211 V CB -1.992 29.847 31.823 0.026 0.000 0.658 211 V HN 0.511 nan 8.190 nan 0.000 0.455 212 A N -0.366 122.483 122.820 0.048 0.000 2.168 212 A HA 0.236 4.501 4.320 -0.092 0.000 0.215 212 A C 1.461 179.078 177.584 0.054 0.000 1.152 212 A CA 0.825 52.890 52.037 0.047 0.000 0.716 212 A CB -0.471 18.559 19.000 0.051 0.000 0.794 212 A HN 0.660 nan 8.150 nan 0.000 0.465 213 M N 0.925 120.561 119.600 0.060 0.000 2.200 213 M HA 0.395 4.820 4.480 -0.092 0.000 0.355 213 M C 0.656 176.994 176.300 0.063 0.000 1.283 213 M CA -0.086 55.258 55.300 0.073 0.000 1.124 213 M CB 0.624 33.272 32.600 0.079 0.000 1.625 213 M HN 0.274 nan 8.290 nan 0.000 0.463 214 G N 2.585 111.425 108.800 0.067 0.000 2.539 214 G HA2 0.083 3.988 3.960 -0.092 0.000 0.258 214 G HA3 0.083 3.988 3.960 -0.092 0.000 0.258 214 G C 0.286 175.222 174.900 0.060 0.000 1.202 214 G CA -0.412 44.721 45.100 0.055 0.000 0.851 214 G HN 0.929 nan 8.290 nan 0.000 0.556 215 E N 0.188 120.416 120.200 0.047 0.000 2.110 215 E HA -0.144 4.151 4.350 -0.092 0.000 0.193 215 E C 2.130 178.761 176.600 0.052 0.000 0.988 215 E CA 1.649 58.077 56.400 0.046 0.000 0.804 215 E CB -0.019 29.700 29.700 0.033 0.000 0.745 215 E HN 0.724 nan 8.360 nan 0.000 0.458 216 E N -0.055 120.172 120.200 0.046 0.000 2.051 216 E HA -0.244 4.051 4.350 -0.092 0.000 0.192 216 E C 1.974 178.609 176.600 0.057 0.000 0.991 216 E CA 1.283 57.708 56.400 0.041 0.000 0.799 216 E CB -0.072 29.646 29.700 0.030 0.000 0.748 216 E HN 0.354 nan 8.360 nan 0.000 0.449 217 E N 0.570 120.820 120.200 0.084 0.000 2.077 217 E HA -0.215 4.080 4.350 -0.092 0.000 0.193 217 E C 1.898 178.633 176.600 0.225 0.000 0.989 217 E CA 1.103 57.584 56.400 0.137 0.000 0.800 217 E CB 0.158 29.957 29.700 0.164 0.000 0.746 217 E HN 0.083 nan 8.360 nan 0.000 0.452 218 K N 0.445 120.957 120.400 0.186 0.000 2.020 218 K HA -0.189 4.076 4.320 -0.092 0.000 0.212 218 K C 1.908 178.612 176.600 0.173 0.000 1.050 218 K CA 1.673 58.073 56.287 0.188 0.000 0.929 218 K CB -0.155 32.406 32.500 0.102 0.000 0.714 218 K HN 0.161 nan 8.250 nan 0.000 0.443 219 D N 0.637 121.099 120.400 0.103 0.000 2.149 219 D HA -0.164 4.421 4.640 -0.092 0.000 0.198 219 D C 1.749 178.078 176.300 0.050 0.000 0.990 219 D CA 1.070 55.111 54.000 0.067 0.000 0.839 219 D CB -0.034 40.788 40.800 0.038 0.000 0.948 219 D HN 0.182 nan 8.370 nan 0.000 0.460 220 K N -0.547 119.870 120.400 0.028 0.000 2.032 220 K HA -0.169 4.096 4.320 -0.092 0.000 0.209 220 K C 2.147 178.671 176.600 -0.127 0.000 1.048 220 K CA 1.177 57.413 56.287 -0.086 0.000 0.927 220 K CB -0.149 32.251 32.500 -0.168 0.000 0.712 220 K HN 0.172 nan 8.250 nan 0.000 0.441 221 W N 0.785 122.083 121.300 -0.004 0.000 2.409 221 W HA -0.029 4.576 4.660 -0.091 0.000 0.299 221 W C 2.379 178.889 176.519 -0.015 0.000 1.203 221 W CA 0.819 58.158 57.345 -0.010 0.000 1.298 221 W CB -0.050 29.403 29.460 -0.011 0.000 1.127 221 W HN 0.051 nan 8.180 nan 0.000 0.528 222 R N 0.242 120.874 120.500 0.220 0.000 2.096 222 R HA -0.160 4.125 4.340 -0.092 0.000 0.240 222 R C 2.043 178.384 176.300 0.067 0.000 1.139 222 R CA 1.700 57.871 56.100 0.118 0.000 0.952 222 R CB -0.534 29.814 30.300 0.080 0.000 0.854 222 R HN 0.154 nan 8.270 nan 0.000 0.436 223 R N 0.620 121.141 120.500 0.036 0.000 2.285 223 R HA -0.077 4.208 4.340 -0.092 0.000 0.213 223 R C 1.738 178.030 176.300 -0.012 0.000 1.068 223 R CA 0.906 57.007 56.100 0.002 0.000 1.004 223 R CB -0.002 30.287 30.300 -0.019 0.000 0.873 223 R HN 0.233 nan 8.270 nan 0.000 0.467 224 K N 0.239 120.637 120.400 -0.003 0.000 2.296 224 K HA 0.031 4.296 4.320 -0.092 0.000 0.200 224 K C 0.327 176.935 176.600 0.013 0.000 1.048 224 K CA 0.432 56.712 56.287 -0.012 0.000 0.966 224 K CB 0.393 32.889 32.500 -0.007 0.000 0.754 224 K HN -0.072 nan 8.250 nan 0.000 0.466 225 V N 3.374 123.309 119.914 0.035 0.000 2.427 225 V HA 0.033 4.098 4.120 -0.092 0.000 0.268 225 V C -1.671 174.427 176.094 0.007 0.000 1.046 225 V CA -1.226 61.091 62.300 0.030 0.000 0.970 225 V CB 0.989 32.836 31.823 0.040 0.000 1.001 225 V HN 0.039 nan 8.190 nan 0.000 0.476 226 P HA -0.121 nan 4.420 nan 0.000 0.215 226 P C 0.615 177.911 177.300 -0.007 0.000 1.153 226 P CA 0.682 63.775 63.100 -0.011 0.000 0.853 226 P CB 0.191 31.881 31.700 -0.016 0.000 0.788 227 L N -0.254 120.966 121.223 -0.004 0.000 2.387 227 L HA 0.442 4.727 4.340 -0.092 0.000 0.267 227 L C 1.122 177.990 176.870 -0.002 0.000 1.197 227 L CA 0.480 55.317 54.840 -0.005 0.000 1.070 227 L CB -1.176 40.878 42.059 -0.007 0.000 1.349 227 L HN 0.315 nan 8.230 nan 0.000 0.422 228 G N 2.309 111.108 108.800 -0.002 0.000 2.176 228 G HA2 -0.258 3.647 3.960 -0.092 0.000 0.232 228 G HA3 -0.258 3.647 3.960 -0.092 0.000 0.232 228 G C 0.538 175.440 174.900 0.004 0.000 0.986 228 G CA -0.120 44.980 45.100 -0.000 0.000 0.643 228 G HN 0.501 nan 8.290 nan 0.000 0.522 229 R N -0.830 119.674 120.500 0.007 0.000 3.322 229 R HA -0.209 4.076 4.340 -0.092 0.000 0.253 229 R C 0.719 177.031 176.300 0.020 0.000 0.987 229 R CA 2.046 58.153 56.100 0.013 0.000 0.666 229 R CB -2.293 28.011 30.300 0.007 0.000 1.072 229 R HN 1.342 nan 8.270 nan 0.000 0.447 230 R N -0.973 119.541 120.500 0.022 0.000 2.692 230 R HA 0.339 4.624 4.340 -0.092 0.000 0.269 230 R C -0.290 176.022 176.300 0.020 0.000 1.030 230 R CA -1.175 54.939 56.100 0.023 0.000 0.882 230 R CB 1.432 31.740 30.300 0.012 0.000 1.250 230 R HN 0.054 nan 8.270 nan 0.000 0.465 231 E N 1.890 122.100 120.200 0.016 0.000 2.374 231 E HA 0.333 4.628 4.350 -0.092 0.000 0.260 231 E C -0.431 176.162 176.600 -0.012 0.000 1.101 231 E CA -0.409 55.990 56.400 -0.001 0.000 0.907 231 E CB 0.975 30.667 29.700 -0.014 0.000 1.014 231 E HN 0.648 nan 8.360 nan 0.000 0.427 232 A N 2.235 125.041 122.820 -0.024 0.000 2.477 232 A HA 0.230 4.495 4.320 -0.092 0.000 0.246 232 A C 0.570 178.138 177.584 -0.027 0.000 1.078 232 A CA 0.082 52.104 52.037 -0.025 0.000 0.770 232 A CB -0.125 18.856 19.000 -0.033 0.000 1.011 232 A HN 0.726 nan 8.150 nan 0.000 0.494 233 S N 1.774 117.462 115.700 -0.020 0.000 2.593 233 S HA 0.411 4.826 4.470 -0.092 0.000 0.269 233 S C 1.262 175.849 174.600 -0.022 0.000 1.334 233 S CA -0.137 58.051 58.200 -0.019 0.000 1.015 233 S CB 1.108 64.300 63.200 -0.013 0.000 0.912 233 S HN 1.587 nan 8.310 nan 0.000 0.541 234 A N 0.615 123.422 122.820 -0.022 0.000 1.969 234 A HA -0.074 4.191 4.320 -0.092 0.000 0.218 234 A C 2.115 179.689 177.584 -0.015 0.000 1.169 234 A CA 1.525 53.549 52.037 -0.022 0.000 0.635 234 A CB -1.023 17.965 19.000 -0.020 0.000 0.810 234 A HN 1.008 nan 8.150 nan 0.000 0.445 235 E N -0.257 119.937 120.200 -0.011 0.000 2.110 235 E HA -0.252 4.043 4.350 -0.092 0.000 0.193 235 E C 2.122 178.719 176.600 -0.006 0.000 0.988 235 E CA 1.333 57.730 56.400 -0.005 0.000 0.804 235 E CB -0.141 29.558 29.700 -0.002 0.000 0.745 235 E HN 0.772 nan 8.360 nan 0.000 0.458 236 Q N -0.079 119.715 119.800 -0.011 0.000 2.084 236 Q HA -0.178 4.107 4.340 -0.092 0.000 0.202 236 Q C 2.224 178.217 176.000 -0.012 0.000 0.978 236 Q CA 1.206 57.001 55.803 -0.012 0.000 0.844 236 Q CB 0.000 28.729 28.738 -0.016 0.000 0.898 236 Q HN 0.374 nan 8.270 nan 0.000 0.426 237 I N 0.602 121.162 120.570 -0.017 0.000 2.179 237 I HA -0.213 3.902 4.170 -0.092 0.000 0.242 237 I C 2.359 178.471 176.117 -0.008 0.000 1.088 237 I CA 1.340 62.629 61.300 -0.017 0.000 1.357 237 I CB -1.643 36.340 38.000 -0.028 0.000 1.051 237 I HN 0.116 nan 8.210 nan 0.000 0.409 238 A N 0.611 123.426 122.820 -0.008 0.000 1.933 238 A HA -0.220 4.045 4.320 -0.092 0.000 0.218 238 A C 1.996 179.586 177.584 0.010 0.000 1.175 238 A CA 1.825 53.859 52.037 -0.004 0.000 0.628 238 A CB -0.632 18.365 19.000 -0.005 0.000 0.814 238 A HN 0.359 nan 8.150 nan 0.000 0.444 239 D N 0.199 120.609 120.400 0.015 0.000 2.133 239 D HA -0.152 4.433 4.640 -0.092 0.000 0.195 239 D C 2.222 178.561 176.300 0.066 0.000 0.997 239 D CA 1.723 55.743 54.000 0.032 0.000 0.840 239 D CB -0.396 40.412 40.800 0.014 0.000 0.947 239 D HN 0.448 nan 8.370 nan 0.000 0.452 240 A N 0.487 123.339 122.820 0.054 0.000 1.898 240 A HA -0.110 4.155 4.320 -0.092 0.000 0.216 240 A C 2.574 180.229 177.584 0.119 0.000 1.181 240 A CA 1.150 53.247 52.037 0.099 0.000 0.620 240 A CB -0.658 18.375 19.000 0.054 0.000 0.819 240 A HN 0.148 nan 8.150 nan 0.000 0.442 241 V N 0.596 120.538 119.914 0.047 0.000 2.287 241 V HA -0.267 3.798 4.120 -0.092 0.000 0.248 241 V C 2.426 178.521 176.094 0.002 0.000 1.053 241 V CA 1.808 64.111 62.300 0.004 0.000 1.027 241 V CB -0.740 31.064 31.823 -0.032 0.000 0.646 241 V HN 0.498 nan 8.190 nan 0.000 0.447 242 I N -0.363 120.223 120.570 0.028 0.000 2.208 242 I HA -0.235 3.880 4.170 -0.092 0.000 0.245 242 I C 2.342 178.508 176.117 0.081 0.000 1.097 242 I CA 1.726 63.047 61.300 0.036 0.000 1.363 242 I CB -1.274 36.758 38.000 0.055 0.000 1.051 242 I HN 0.387 nan 8.210 nan 0.000 0.413 243 F N 1.731 121.678 119.950 -0.005 0.000 2.065 243 F HA -0.233 4.290 4.527 -0.006 0.000 0.298 243 F C 2.362 178.165 175.800 0.005 0.000 1.112 243 F CA 1.729 59.732 58.000 0.004 0.000 1.212 243 F CB -0.637 38.364 39.000 0.001 0.000 0.975 243 F HN -0.045 nan 8.300 nan 0.000 0.476 244 L N 0.102 121.197 121.223 -0.213 0.000 2.141 244 L HA -0.150 4.135 4.340 -0.092 0.000 0.209 244 L C 2.439 179.169 176.870 -0.233 0.000 1.094 244 L CA 1.192 55.842 54.840 -0.317 0.000 0.763 244 L CB -0.721 41.271 42.059 -0.111 0.000 0.908 244 L HN 0.303 nan 8.230 nan 0.000 0.437 245 V N -3.687 116.142 119.914 -0.143 0.000 3.129 245 V HA 0.028 4.093 4.120 -0.092 0.000 0.259 245 V C 1.469 177.538 176.094 -0.043 0.000 1.116 245 V CA 0.377 62.625 62.300 -0.086 0.000 1.127 245 V CB -0.703 31.064 31.823 -0.094 0.000 0.742 245 V HN 0.408 nan 8.190 nan 0.000 0.474 246 S N 0.798 116.447 115.700 -0.085 0.000 2.608 246 S HA 0.487 4.902 4.470 -0.092 0.000 0.261 246 S C 1.454 176.012 174.600 -0.069 0.000 1.314 246 S CA 0.179 58.357 58.200 -0.037 0.000 0.992 246 S CB 0.941 64.135 63.200 -0.010 0.000 0.935 246 S HN 0.653 nan 8.310 nan 0.000 0.564 247 G N 0.326 109.115 108.800 -0.019 0.000 2.559 247 G HA2 -0.065 3.840 3.960 -0.092 0.000 0.216 247 G HA3 -0.065 3.840 3.960 -0.092 0.000 0.216 247 G C 1.147 176.037 174.900 -0.017 0.000 1.126 247 G CA 0.457 45.549 45.100 -0.014 0.000 0.778 247 G HN 0.709 nan 8.290 nan 0.000 0.543 248 S N 0.145 115.833 115.700 -0.019 0.000 2.555 248 S HA 0.231 4.646 4.470 -0.092 0.000 0.230 248 S C 1.777 176.329 174.600 -0.080 0.000 0.978 248 S CA 0.661 58.882 58.200 0.036 0.000 0.934 248 S CB 0.148 63.476 63.200 0.213 0.000 0.766 248 S HN 0.551 nan 8.310 nan 0.000 0.533 249 A N 1.079 123.734 122.820 -0.275 0.000 2.606 249 A HA 0.219 4.484 4.320 -0.092 0.000 0.290 249 A C 1.559 179.067 177.584 -0.127 0.000 1.174 249 A CA -0.413 51.415 52.037 -0.348 0.000 0.958 249 A CB -0.098 18.455 19.000 -0.746 0.000 1.194 249 A HN 0.500 nan 8.150 nan 0.000 0.526 250 Q N -1.392 118.387 119.800 -0.035 0.000 2.291 250 Q HA -0.188 4.097 4.340 -0.092 0.000 0.206 250 Q C 1.134 177.188 176.000 0.090 0.000 0.976 250 Q CA 1.742 57.558 55.803 0.022 0.000 0.875 250 Q CB -0.467 28.297 28.738 0.043 0.000 0.927 250 Q HN 0.638 nan 8.270 nan 0.000 0.450 251 Y N 0.866 121.150 120.300 -0.027 0.000 2.458 251 Y HA 0.370 4.860 4.550 -0.099 0.000 0.256 251 Y C 0.125 176.020 175.900 -0.010 0.000 1.159 251 Y CA -0.754 57.340 58.100 -0.009 0.000 1.261 251 Y CB 0.739 39.201 38.460 0.004 0.000 1.119 251 Y HN -0.023 nan 8.280 nan 0.000 0.524 252 I N 1.033 121.613 120.570 0.016 0.000 2.312 252 I HA 0.226 4.341 4.170 -0.092 0.000 0.291 252 I C 0.132 176.205 176.117 -0.073 0.000 1.031 252 I CA 0.035 61.321 61.300 -0.023 0.000 1.293 252 I CB 1.014 39.009 38.000 -0.009 0.000 1.403 252 I HN -0.077 nan 8.210 nan 0.000 0.484 253 T N 3.661 118.163 114.554 -0.086 0.000 2.956 253 T HA 0.535 4.830 4.350 -0.092 0.000 0.312 253 T C 0.381 175.048 174.700 -0.054 0.000 1.151 253 T CA 0.311 62.367 62.100 -0.074 0.000 1.024 253 T CB 1.479 70.295 68.868 -0.087 0.000 1.140 253 T HN 0.958 nan 8.240 nan 0.000 0.473 254 G N 2.429 111.206 108.800 -0.038 0.000 2.148 254 G HA2 -0.205 3.700 3.960 -0.092 0.000 0.254 254 G HA3 -0.205 3.700 3.960 -0.092 0.000 0.254 254 G C 0.126 175.017 174.900 -0.016 0.000 0.981 254 G CA 0.429 45.514 45.100 -0.025 0.000 0.670 254 G HN 0.950 nan 8.290 nan 0.000 0.528 255 S N -0.423 115.270 115.700 -0.012 0.000 2.565 255 S HA 0.764 5.179 4.470 -0.092 0.000 0.290 255 S C 0.158 174.760 174.600 0.003 0.000 1.150 255 S CA -0.468 57.735 58.200 0.005 0.000 1.058 255 S CB 1.697 64.912 63.200 0.026 0.000 1.032 255 S HN 0.371 nan 8.310 nan 0.000 0.510 256 I N 2.787 123.359 120.570 0.004 0.000 2.410 256 I HA 0.382 4.497 4.170 -0.092 0.000 0.286 256 I C -0.845 175.277 176.117 0.009 0.000 1.009 256 I CA -0.360 60.938 61.300 -0.003 0.000 1.111 256 I CB 1.203 39.190 38.000 -0.021 0.000 1.262 256 I HN 0.439 nan 8.210 nan 0.000 0.443 257 I N 6.763 127.345 120.570 0.019 0.000 2.297 257 I HA 0.222 4.337 4.170 -0.092 0.000 0.291 257 I C 0.311 176.431 176.117 0.004 0.000 1.033 257 I CA -0.596 60.719 61.300 0.026 0.000 1.253 257 I CB 0.595 38.632 38.000 0.062 0.000 1.396 257 I HN 0.438 nan 8.210 nan 0.000 0.476 258 K N 5.232 125.630 120.400 -0.004 0.000 2.368 258 K HA 0.308 4.573 4.320 -0.092 0.000 0.282 258 K C -0.550 176.041 176.600 -0.014 0.000 1.035 258 K CA -0.171 56.108 56.287 -0.013 0.000 0.973 258 K CB 1.334 33.827 32.500 -0.012 0.000 0.957 258 K HN 0.359 nan 8.250 nan 0.000 0.474 259 V N 4.361 124.263 119.914 -0.020 0.000 2.313 259 V HA 0.044 4.109 4.120 -0.092 0.000 0.262 259 V C -0.238 175.841 176.094 -0.025 0.000 1.011 259 V CA -0.442 61.845 62.300 -0.022 0.000 0.858 259 V CB 0.431 32.241 31.823 -0.021 0.000 1.104 259 V HN 0.894 nan 8.190 nan 0.000 0.456 260 D N 1.325 121.713 120.400 -0.019 0.000 2.539 260 D HA 0.141 4.726 4.640 -0.092 0.000 0.232 260 D C 1.350 177.647 176.300 -0.006 0.000 1.256 260 D CA 0.412 54.403 54.000 -0.015 0.000 0.810 260 D CB 0.703 41.496 40.800 -0.012 0.000 1.090 260 D HN 0.584 nan 8.370 nan 0.000 0.519 261 G N 0.650 109.445 108.800 -0.009 0.000 2.233 261 G HA2 -0.112 3.793 3.960 -0.092 0.000 0.270 261 G HA3 -0.112 3.793 3.960 -0.092 0.000 0.270 261 G C 1.281 176.180 174.900 -0.002 0.000 1.011 261 G CA 0.878 45.974 45.100 -0.005 0.000 0.762 261 G HN 1.458 nan 8.290 nan 0.000 0.511 262 G N -1.845 106.954 108.800 -0.002 0.000 2.176 262 G HA2 -0.176 3.729 3.960 -0.092 0.000 0.253 262 G HA3 -0.176 3.729 3.960 -0.092 0.000 0.253 262 G C 1.185 176.087 174.900 0.004 0.000 0.979 262 G CA 1.048 46.147 45.100 -0.001 0.000 0.641 262 G HN 1.563 nan 8.290 nan 0.000 0.530 263 L N 2.246 123.478 121.223 0.014 0.000 2.043 263 L HA -0.017 4.268 4.340 -0.092 0.000 0.212 263 L C 2.940 179.830 176.870 0.033 0.000 1.075 263 L CA 3.403 58.263 54.840 0.032 0.000 0.752 263 L CB -0.621 41.473 42.059 0.059 0.000 0.891 263 L HN 0.823 nan 8.230 nan 0.000 0.432 264 S N -1.475 114.242 115.700 0.027 0.000 2.469 264 S HA -0.126 4.289 4.470 -0.092 0.000 0.238 264 S C 1.814 176.430 174.600 0.027 0.000 0.998 264 S CA 1.181 59.399 58.200 0.030 0.000 0.957 264 S CB -0.793 62.418 63.200 0.019 0.000 0.764 264 S HN 0.538 nan 8.310 nan 0.000 0.514 265 L N 1.224 122.457 121.223 0.017 0.000 2.558 265 L HA 0.257 4.542 4.340 -0.092 0.000 0.225 265 L C 0.043 176.916 176.870 0.004 0.000 1.128 265 L CA -0.117 54.733 54.840 0.015 0.000 0.868 265 L CB -0.012 42.051 42.059 0.007 0.000 1.006 265 L HN 0.181 nan 8.230 nan 0.000 0.454 266 V N 0.705 120.610 119.914 -0.015 0.000 2.432 266 V HA 0.058 4.123 4.120 -0.092 0.000 0.271 266 V C 0.192 176.252 176.094 -0.056 0.000 1.046 266 V CA -0.795 61.454 62.300 -0.086 0.000 0.945 266 V CB 0.416 32.183 31.823 -0.094 0.000 0.992 266 V HN 0.367 nan 8.190 nan 0.000 0.471 267 H N 3.572 122.648 119.070 0.010 0.000 2.660 267 H HA 0.675 5.176 4.556 -0.091 0.000 0.374 267 H C 0.483 175.812 175.328 0.002 0.000 1.291 267 H CA 0.021 56.074 56.048 0.009 0.000 1.437 267 H CB 0.300 30.066 29.762 0.007 0.000 1.509 267 H HN 0.744 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.967 122.820 0.245 0.000 2.254 268 A HA 0.000 4.265 4.320 -0.092 0.000 0.244 268 A CA 0.000 52.129 52.037 0.154 0.000 0.836 268 A CB 0.000 19.057 19.000 0.095 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486