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 3gn2_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 0.000 176.537 176.600 -0.104 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 3 A N 4.377 127.119 122.820 -0.130 0.000 2.401 3 A HA 0.573 4.805 4.320 -0.148 0.000 0.259 3 A C -2.241 175.198 177.584 -0.242 0.000 1.103 3 A CA -0.966 50.945 52.037 -0.209 0.000 0.789 3 A CB 0.171 19.038 19.000 -0.221 0.000 1.035 3 A HN 0.329 nan 8.150 nan 0.000 0.491 4 P HA 0.434 nan 4.420 nan 0.000 0.275 4 P C -0.527 176.642 177.300 -0.220 0.000 1.266 4 P CA -0.064 62.850 63.100 -0.311 0.000 0.793 4 P CB 0.985 32.380 31.700 -0.508 0.000 1.074 5 A N -0.154 122.655 122.820 -0.018 0.000 2.435 5 A HA 0.751 4.982 4.320 -0.148 0.000 0.304 5 A C -1.099 176.597 177.584 0.187 0.000 1.064 5 A CA -0.599 51.447 52.037 0.015 0.000 0.727 5 A CB 1.544 20.512 19.000 -0.052 0.000 1.284 5 A HN 0.604 nan 8.150 nan 0.000 0.415 6 A N 0.922 123.830 122.820 0.147 0.000 2.435 6 A HA 0.728 4.959 4.320 -0.148 0.000 0.304 6 A C -1.037 176.604 177.584 0.095 0.000 1.064 6 A CA -0.489 51.595 52.037 0.078 0.000 0.727 6 A CB 1.455 20.389 19.000 -0.109 0.000 1.284 6 A HN 1.232 nan 8.150 nan 0.000 0.415 7 V N 2.012 121.976 119.914 0.084 0.000 2.394 7 V HA 0.493 4.525 4.120 -0.148 0.000 0.282 7 V C -0.457 175.660 176.094 0.039 0.000 1.031 7 V CA -0.357 61.999 62.300 0.093 0.000 0.881 7 V CB 1.448 33.333 31.823 0.104 0.000 0.982 7 V HN 0.641 nan 8.190 nan 0.000 0.451 8 V N 4.123 124.077 119.914 0.068 0.000 2.444 8 V HA 0.448 4.479 4.120 -0.148 0.000 0.294 8 V C 0.342 176.504 176.094 0.113 0.000 1.022 8 V CA -0.604 61.725 62.300 0.048 0.000 0.850 8 V CB 2.053 33.897 31.823 0.035 0.000 0.992 8 V HN 0.995 nan 8.190 nan 0.000 0.426 9 T N 0.636 115.240 114.554 0.083 0.000 2.909 9 T HA 0.548 4.809 4.350 -0.148 0.000 0.289 9 T C 0.995 175.854 174.700 0.265 0.000 1.005 9 T CA 0.305 62.511 62.100 0.177 0.000 1.084 9 T CB 1.368 70.199 68.868 -0.062 0.000 0.975 9 T HN 1.970 nan 8.240 nan 0.000 0.509 10 G N 0.965 110.057 108.800 0.486 0.000 2.338 10 G HA2 -0.007 3.864 3.960 -0.148 0.000 0.296 10 G HA3 -0.007 3.864 3.960 -0.148 0.000 0.296 10 G C 0.613 175.603 174.900 0.151 0.000 1.040 10 G CA -0.004 45.245 45.100 0.248 0.000 1.004 10 G HN 1.546 nan 8.290 nan 0.000 0.509 11 A N -0.917 121.991 122.820 0.146 0.000 2.345 11 A HA 0.733 4.964 4.320 -0.148 0.000 0.225 11 A C 2.265 179.883 177.584 0.057 0.000 1.243 11 A CA 1.210 53.303 52.037 0.093 0.000 0.875 11 A CB -0.029 19.030 19.000 0.099 0.000 0.929 11 A HN 1.720 nan 8.150 nan 0.000 0.502 12 A N 0.011 122.864 122.820 0.056 0.000 2.014 12 A HA 0.164 4.395 4.320 -0.148 0.000 0.218 12 A C 1.065 178.647 177.584 -0.004 0.000 1.163 12 A CA 1.008 53.048 52.037 0.004 0.000 0.652 12 A CB 0.074 19.065 19.000 -0.016 0.000 0.808 12 A HN 0.445 nan 8.150 nan 0.000 0.449 13 K N -2.814 117.595 120.400 0.016 0.000 2.499 13 K HA 0.573 4.805 4.320 -0.148 0.000 0.277 13 K C -0.124 176.483 176.600 0.012 0.000 1.025 13 K CA -1.058 55.234 56.287 0.009 0.000 0.900 13 K CB 1.790 34.298 32.500 0.013 0.000 1.494 13 K HN 0.216 nan 8.250 nan 0.000 0.442 14 R N -0.369 120.134 120.500 0.005 0.000 3.815 14 R HA -0.305 3.946 4.340 -0.148 0.000 0.470 14 R C 1.514 177.813 176.300 -0.002 0.000 0.241 14 R CA 1.562 57.663 56.100 0.000 0.000 1.481 14 R CB -1.523 28.778 30.300 0.001 0.000 0.988 14 R HN 0.642 nan 8.270 nan 0.000 0.570 15 I N 0.478 121.044 120.570 -0.007 0.000 2.226 15 I HA -0.193 3.888 4.170 -0.148 0.000 0.245 15 I C 2.512 178.629 176.117 -0.001 0.000 1.100 15 I CA 1.852 63.146 61.300 -0.010 0.000 1.374 15 I CB -0.626 37.361 38.000 -0.021 0.000 1.057 15 I HN 0.759 nan 8.210 nan 0.000 0.413 16 G N 0.684 109.491 108.800 0.012 0.000 2.440 16 G HA2 -0.305 3.566 3.960 -0.148 0.000 0.218 16 G HA3 -0.305 3.566 3.960 -0.148 0.000 0.218 16 G C 1.742 176.654 174.900 0.020 0.000 1.154 16 G CA 0.920 46.034 45.100 0.024 0.000 0.767 16 G HN 0.311 nan 8.290 nan 0.000 0.552 17 R N 0.639 121.149 120.500 0.016 0.000 2.081 17 R HA 0.039 4.290 4.340 -0.148 0.000 0.235 17 R C 2.803 179.104 176.300 0.003 0.000 1.131 17 R CA 1.646 57.751 56.100 0.008 0.000 0.960 17 R CB -0.484 29.816 30.300 -0.000 0.000 0.856 17 R HN 0.258 nan 8.270 nan 0.000 0.436 18 A N 1.022 123.842 122.820 0.001 0.000 1.940 18 A HA -0.136 4.095 4.320 -0.148 0.000 0.219 18 A C 2.170 179.754 177.584 -0.000 0.000 1.176 18 A CA 1.535 53.572 52.037 0.000 0.000 0.631 18 A CB -0.497 18.502 19.000 -0.003 0.000 0.814 18 A HN 0.408 nan 8.150 nan 0.000 0.446 19 I N -0.422 120.144 120.570 -0.006 0.000 2.202 19 I HA -0.258 3.823 4.170 -0.148 0.000 0.242 19 I C 3.005 179.110 176.117 -0.020 0.000 1.091 19 I CA 1.017 62.305 61.300 -0.020 0.000 1.368 19 I CB -0.397 37.586 38.000 -0.029 0.000 1.058 19 I HN 0.354 nan 8.210 nan 0.000 0.410 20 A N 0.487 123.305 122.820 -0.003 0.000 1.883 20 A HA -0.173 4.058 4.320 -0.148 0.000 0.217 20 A C 2.443 180.052 177.584 0.040 0.000 1.186 20 A CA 1.917 53.963 52.037 0.014 0.000 0.624 20 A CB -1.045 17.970 19.000 0.024 0.000 0.822 20 A HN 0.243 nan 8.150 nan 0.000 0.444 21 V N -0.040 119.890 119.914 0.027 0.000 2.295 21 V HA -0.277 3.755 4.120 -0.148 0.000 0.246 21 V C 2.559 178.701 176.094 0.080 0.000 1.049 21 V CA 2.490 64.817 62.300 0.045 0.000 1.024 21 V CB -0.610 31.224 31.823 0.018 0.000 0.648 21 V HN 0.663 nan 8.190 nan 0.000 0.447 22 K N -0.409 120.018 120.400 0.044 0.000 2.057 22 K HA -0.093 4.138 4.320 -0.148 0.000 0.206 22 K C 2.132 178.761 176.600 0.048 0.000 1.050 22 K CA 1.203 57.515 56.287 0.041 0.000 0.935 22 K CB -0.175 32.336 32.500 0.018 0.000 0.715 22 K HN 0.357 nan 8.250 nan 0.000 0.439 23 L N 0.168 121.397 121.223 0.010 0.000 2.012 23 L HA -0.259 3.992 4.340 -0.148 0.000 0.210 23 L C 2.761 179.721 176.870 0.151 0.000 1.073 23 L CA 1.541 56.369 54.840 -0.021 0.000 0.748 23 L CB -0.718 41.208 42.059 -0.223 0.000 0.891 23 L HN 0.436 nan 8.230 nan 0.000 0.431 24 H N 0.399 119.498 119.070 0.049 0.000 2.352 24 H HA -0.182 4.284 4.556 -0.150 0.000 0.299 24 H C 2.145 177.503 175.328 0.049 0.000 1.097 24 H CA 1.861 57.940 56.048 0.052 0.000 1.311 24 H CB 0.216 29.991 29.762 0.021 0.000 1.377 24 H HN 0.472 nan 8.280 nan 0.000 0.504 25 Q N -0.582 119.290 119.800 0.121 0.000 2.224 25 Q HA -0.065 4.186 4.340 -0.148 0.000 0.203 25 Q C 1.829 177.841 176.000 0.021 0.000 0.970 25 Q CA 1.576 57.417 55.803 0.062 0.000 0.865 25 Q CB 0.229 29.014 28.738 0.078 0.000 0.922 25 Q HN 0.371 nan 8.270 nan 0.000 0.445 26 T N -1.203 113.388 114.554 0.062 0.000 3.113 26 T HA 0.117 4.378 4.350 -0.148 0.000 0.256 26 T C 1.075 175.790 174.700 0.024 0.000 1.131 26 T CA 0.841 62.990 62.100 0.082 0.000 1.074 26 T CB 0.374 69.345 68.868 0.172 0.000 0.944 26 T HN 0.572 nan 8.240 nan 0.000 0.516 27 G N 0.199 108.971 108.800 -0.045 0.000 2.175 27 G HA2 -0.178 3.693 3.960 -0.148 0.000 0.182 27 G HA3 -0.178 3.693 3.960 -0.148 0.000 0.182 27 G C -0.156 174.593 174.900 -0.251 0.000 1.003 27 G CA -0.790 44.202 45.100 -0.180 0.000 0.666 27 G HN 0.465 nan 8.290 nan 0.000 0.506 28 Y N 1.220 121.403 120.300 -0.195 0.000 2.336 28 Y HA 0.600 5.062 4.550 -0.146 0.000 0.331 28 Y C 1.468 177.211 175.900 -0.262 0.000 1.211 28 Y CA -0.166 57.820 58.100 -0.191 0.000 1.346 28 Y CB 0.594 38.986 38.460 -0.114 0.000 1.271 28 Y HN 0.097 nan 8.280 nan 0.000 0.538 29 R N 1.363 121.721 120.500 -0.237 0.000 2.410 29 R HA 0.594 4.845 4.340 -0.148 0.000 0.288 29 R C -1.305 174.769 176.300 -0.376 0.000 1.051 29 R CA -0.648 55.133 56.100 -0.533 0.000 1.021 29 R CB 0.967 30.495 30.300 -1.286 0.000 1.032 29 R HN 0.361 nan 8.270 nan 0.000 0.481 30 V N 2.924 122.741 119.914 -0.161 0.000 2.709 30 V HA 0.266 4.297 4.120 -0.148 0.000 0.308 30 V C -0.397 175.886 176.094 0.314 0.000 1.062 30 V CA -0.939 61.422 62.300 0.101 0.000 0.901 30 V CB 2.219 34.114 31.823 0.120 0.000 1.003 30 V HN 0.440 nan 8.190 nan 0.000 0.425 31 V N 5.537 125.637 119.914 0.311 0.000 2.364 31 V HA 0.346 4.377 4.120 -0.148 0.000 0.272 31 V C 0.067 176.284 176.094 0.205 0.000 1.036 31 V CA -0.402 62.069 62.300 0.284 0.000 0.880 31 V CB 1.281 33.252 31.823 0.246 0.000 0.991 31 V HN 0.582 nan 8.190 nan 0.000 0.460 32 I N 5.687 126.372 120.570 0.191 0.000 2.260 32 I HA 0.173 4.254 4.170 -0.148 0.000 0.297 32 I C 0.628 176.886 176.117 0.235 0.000 1.143 32 I CA 0.121 61.524 61.300 0.172 0.000 1.271 32 I CB -0.495 37.574 38.000 0.115 0.000 1.461 32 I HN 0.662 nan 8.210 nan 0.000 0.530 33 H N 8.303 127.467 119.070 0.156 0.000 2.652 33 H HA 0.282 4.749 4.556 -0.149 0.000 0.349 33 H C -1.387 174.079 175.328 0.229 0.000 1.099 33 H CA 0.093 56.229 56.048 0.147 0.000 1.417 33 H CB 1.108 30.910 29.762 0.067 0.000 1.457 33 H HN 0.536 nan 8.280 nan 0.000 0.568 34 Y N 1.830 121.572 120.300 -0.929 0.000 2.638 34 Y HA 0.260 4.720 4.550 -0.150 0.000 0.335 34 Y C 0.099 175.705 175.900 -0.489 0.000 1.155 34 Y CA -0.925 56.833 58.100 -0.569 0.000 1.046 34 Y CB 1.127 39.466 38.460 -0.202 0.000 1.303 34 Y HN 0.701 nan 8.280 nan 0.000 0.460 35 H N 0.155 119.082 119.070 -0.239 0.000 2.329 35 H HA 0.259 4.726 4.556 -0.148 0.000 0.285 35 H C 0.146 175.485 175.328 0.019 0.000 1.062 35 H CA 0.430 56.384 56.048 -0.156 0.000 1.511 35 H CB 0.611 30.379 29.762 0.010 0.000 1.471 35 H HN 0.733 nan 8.280 nan 0.000 0.613 36 N N 0.400 119.058 118.700 -0.069 0.000 2.388 36 N HA 0.021 4.672 4.740 -0.148 0.000 0.176 36 N C 0.159 175.720 175.510 0.086 0.000 1.062 36 N CA 0.255 53.252 53.050 -0.088 0.000 0.895 36 N CB 0.655 39.026 38.487 -0.193 0.000 1.018 36 N HN 0.044 nan 8.380 nan 0.000 0.456 37 S N 1.332 117.119 115.700 0.145 0.000 3.983 37 S HA 0.317 4.698 4.470 -0.148 0.000 0.194 37 S C 1.373 175.859 174.600 -0.191 0.000 1.464 37 S CA -0.340 57.866 58.200 0.010 0.000 1.021 37 S CB 0.222 63.428 63.200 0.010 0.000 1.424 37 S HN 0.314 nan 8.310 nan 0.000 0.473 38 A N 1.811 124.510 122.820 -0.203 0.000 1.877 38 A HA -0.156 4.076 4.320 -0.148 0.000 0.216 38 A C 2.074 179.429 177.584 -0.382 0.000 1.186 38 A CA 1.449 53.180 52.037 -0.509 0.000 0.620 38 A CB -0.407 18.526 19.000 -0.112 0.000 0.822 38 A HN 0.637 nan 8.150 nan 0.000 0.443 39 E N -0.165 119.919 120.200 -0.195 0.000 2.058 39 E HA -0.154 4.108 4.350 -0.148 0.000 0.194 39 E C 2.147 178.657 176.600 -0.150 0.000 0.997 39 E CA 1.159 57.475 56.400 -0.139 0.000 0.801 39 E CB -0.274 29.376 29.700 -0.083 0.000 0.746 39 E HN 0.528 nan 8.360 nan 0.000 0.450 40 A N 1.073 123.805 122.820 -0.147 0.000 1.933 40 A HA -0.102 4.129 4.320 -0.148 0.000 0.218 40 A C 2.365 179.856 177.584 -0.154 0.000 1.175 40 A CA 1.832 53.797 52.037 -0.119 0.000 0.628 40 A CB -0.735 18.215 19.000 -0.082 0.000 0.814 40 A HN 0.428 nan 8.150 nan 0.000 0.444 41 A N -0.580 122.077 122.820 -0.272 0.000 1.873 41 A HA 0.005 4.237 4.320 -0.148 0.000 0.215 41 A C 2.215 179.672 177.584 -0.213 0.000 1.186 41 A CA 1.748 53.610 52.037 -0.291 0.000 0.616 41 A CB -0.994 17.622 19.000 -0.641 0.000 0.823 41 A HN 0.397 nan 8.150 nan 0.000 0.442 42 V N -0.266 119.502 119.914 -0.244 0.000 2.407 42 V HA -0.213 3.818 4.120 -0.148 0.000 0.248 42 V C 2.811 178.848 176.094 -0.094 0.000 1.055 42 V CA 2.301 64.516 62.300 -0.141 0.000 1.049 42 V CB -0.700 31.044 31.823 -0.131 0.000 0.662 42 V HN 0.663 nan 8.190 nan 0.000 0.455 43 S N -0.319 115.323 115.700 -0.098 0.000 2.368 43 S HA -0.168 4.214 4.470 -0.148 0.000 0.225 43 S C 1.913 176.475 174.600 -0.063 0.000 1.030 43 S CA 1.809 59.968 58.200 -0.069 0.000 0.999 43 S CB -0.275 62.887 63.200 -0.064 0.000 0.844 43 S HN 0.441 nan 8.310 nan 0.000 0.459 44 L N 1.927 123.108 121.223 -0.071 0.000 2.027 44 L HA 0.188 4.439 4.340 -0.148 0.000 0.206 44 L C 2.493 179.319 176.870 -0.073 0.000 1.074 44 L CA 2.138 56.938 54.840 -0.067 0.000 0.745 44 L CB -1.351 40.674 42.059 -0.058 0.000 0.898 44 L HN 0.293 nan 8.230 nan 0.000 0.433 45 A N -0.621 122.164 122.820 -0.058 0.000 1.908 45 A HA -0.254 3.977 4.320 -0.148 0.000 0.218 45 A C 2.005 179.564 177.584 -0.043 0.000 1.181 45 A CA 2.031 54.044 52.037 -0.039 0.000 0.627 45 A CB -0.964 18.032 19.000 -0.006 0.000 0.818 45 A HN 0.553 nan 8.150 nan 0.000 0.445 46 D N -0.351 120.025 120.400 -0.040 0.000 2.123 46 D HA -0.133 4.418 4.640 -0.148 0.000 0.196 46 D C 1.977 178.255 176.300 -0.038 0.000 0.992 46 D CA 1.427 55.409 54.000 -0.030 0.000 0.833 46 D CB -0.388 40.394 40.800 -0.029 0.000 0.954 46 D HN 0.637 nan 8.370 nan 0.000 0.455 47 E N 0.053 120.220 120.200 -0.054 0.000 2.077 47 E HA -0.120 4.141 4.350 -0.148 0.000 0.193 47 E C 2.377 178.923 176.600 -0.090 0.000 0.989 47 E CA 0.534 56.899 56.400 -0.059 0.000 0.800 47 E CB -0.070 29.593 29.700 -0.061 0.000 0.746 47 E HN 0.300 nan 8.360 nan 0.000 0.452 48 L N 1.071 122.191 121.223 -0.172 0.000 2.056 48 L HA -0.143 4.108 4.340 -0.148 0.000 0.207 48 L C 2.096 178.874 176.870 -0.152 0.000 1.078 48 L CA 0.668 55.282 54.840 -0.378 0.000 0.749 48 L CB -0.448 41.205 42.059 -0.677 0.000 0.901 48 L HN 0.101 nan 8.230 nan 0.000 0.433 49 N N 0.393 119.065 118.700 -0.048 0.000 2.309 49 N HA -0.180 4.471 4.740 -0.148 0.000 0.182 49 N C 1.756 177.290 175.510 0.040 0.000 1.018 49 N CA 0.969 54.042 53.050 0.038 0.000 0.876 49 N CB -0.077 38.436 38.487 0.043 0.000 0.972 49 N HN 0.335 nan 8.380 nan 0.000 0.434 50 K N 1.128 121.537 120.400 0.015 0.000 2.097 50 K HA -0.164 4.068 4.320 -0.148 0.000 0.206 50 K C 1.750 178.372 176.600 0.037 0.000 1.049 50 K CA 1.179 57.477 56.287 0.020 0.000 0.933 50 K CB 0.129 32.632 32.500 0.005 0.000 0.717 50 K HN -0.051 nan 8.250 nan 0.000 0.442 51 E N 0.513 120.746 120.200 0.054 0.000 2.046 51 E HA -0.050 4.212 4.350 -0.148 0.000 0.190 51 E C -0.235 176.432 176.600 0.112 0.000 0.982 51 E CA 1.207 57.664 56.400 0.095 0.000 0.800 51 E CB 0.347 30.137 29.700 0.151 0.000 0.756 51 E HN 0.115 nan 8.360 nan 0.000 0.449 52 R N 0.037 120.629 120.500 0.153 0.000 2.510 52 R HA 0.367 4.618 4.340 -0.148 0.000 0.294 52 R C -1.074 175.295 176.300 0.115 0.000 1.056 52 R CA -0.420 55.746 56.100 0.111 0.000 0.918 52 R CB 2.076 32.423 30.300 0.078 0.000 1.187 52 R HN -0.053 nan 8.270 nan 0.000 0.437 53 S N 2.850 118.597 115.700 0.077 0.000 2.558 53 S HA -0.008 4.373 4.470 -0.148 0.000 0.288 53 S C 0.608 175.268 174.600 0.101 0.000 1.318 53 S CA -0.170 58.076 58.200 0.077 0.000 1.056 53 S CB 0.151 63.384 63.200 0.054 0.000 0.853 53 S HN 0.750 nan 8.310 nan 0.000 0.505 54 N N 0.162 118.934 118.700 0.119 0.000 2.735 54 N HA -0.154 4.497 4.740 -0.148 0.000 0.248 54 N C 0.512 176.182 175.510 0.267 0.000 1.083 54 N CA 1.260 54.412 53.050 0.170 0.000 0.703 54 N CB -1.936 36.633 38.487 0.137 0.000 1.005 54 N HN 0.918 nan 8.380 nan 0.000 0.550 55 T N -4.351 110.350 114.554 0.244 0.000 3.043 55 T HA 0.606 4.868 4.350 -0.148 0.000 0.272 55 T C 0.345 175.187 174.700 0.237 0.000 0.990 55 T CA 0.370 62.583 62.100 0.187 0.000 0.897 55 T CB 0.881 69.854 68.868 0.175 0.000 1.111 55 T HN 0.515 nan 8.240 nan 0.000 0.529 56 A N 1.230 124.251 122.820 0.335 0.000 2.488 56 A HA 0.796 5.027 4.320 -0.148 0.000 0.298 56 A C -0.708 177.050 177.584 0.290 0.000 1.044 56 A CA -0.741 51.480 52.037 0.307 0.000 0.693 56 A CB 1.795 20.852 19.000 0.096 0.000 1.272 56 A HN 0.982 nan 8.150 nan 0.000 0.402 57 V N 0.241 120.329 119.914 0.290 0.000 3.040 57 V HA 0.929 4.960 4.120 -0.148 0.000 0.312 57 V C 0.069 176.249 176.094 0.144 0.000 1.115 57 V CA -0.526 61.860 62.300 0.142 0.000 0.998 57 V CB 1.111 32.947 31.823 0.022 0.000 1.042 57 V HN 1.753 nan 8.190 nan 0.000 0.433 58 V N -0.178 119.810 119.914 0.124 0.000 2.837 58 V HA 0.863 4.894 4.120 -0.148 0.000 0.310 58 V C -0.027 176.190 176.094 0.205 0.000 1.059 58 V CA -0.357 62.057 62.300 0.190 0.000 1.004 58 V CB 1.261 33.199 31.823 0.190 0.000 1.045 58 V HN 1.596 nan 8.190 nan 0.000 0.465 59 C N 4.329 123.772 119.300 0.238 0.000 2.620 59 C HA 0.429 4.800 4.460 -0.148 0.000 0.356 59 C C -0.571 174.373 174.990 -0.078 0.000 1.082 59 C CA -0.333 58.757 59.018 0.120 0.000 1.293 59 C CB 0.858 28.683 27.740 0.142 0.000 1.836 59 C HN 1.101 nan 8.230 nan 0.000 0.453 60 Q N 3.235 122.876 119.800 -0.265 0.000 2.267 60 Q HA 0.712 4.963 4.340 -0.148 0.000 0.255 60 Q C -0.496 175.385 176.000 -0.199 0.000 0.923 60 Q CA 0.292 55.705 55.803 -0.651 0.000 0.925 60 Q CB 1.754 30.131 28.738 -0.602 0.000 1.195 60 Q HN 1.063 nan 8.270 nan 0.000 0.417 61 A N 3.656 126.413 122.820 -0.104 0.000 2.565 61 A HA 0.279 4.510 4.320 -0.148 0.000 0.298 61 A C -1.528 176.123 177.584 0.113 0.000 1.062 61 A CA -0.796 51.292 52.037 0.085 0.000 0.723 61 A CB 1.278 20.354 19.000 0.126 0.000 1.282 61 A HN 0.673 nan 8.150 nan 0.000 0.400 62 D N 1.656 122.041 120.400 -0.025 0.000 2.312 62 D HA 0.419 4.971 4.640 -0.148 0.000 0.252 62 D C 0.378 176.578 176.300 -0.166 0.000 1.150 62 D CA -0.019 53.798 54.000 -0.305 0.000 0.870 62 D CB 0.812 41.508 40.800 -0.173 0.000 1.153 62 D HN 0.389 nan 8.370 nan 0.000 0.457 63 L N 2.820 123.930 121.223 -0.189 0.000 2.700 63 L HA 0.142 4.393 4.340 -0.148 0.000 0.234 63 L C 0.758 177.589 176.870 -0.064 0.000 1.156 63 L CA -0.173 54.607 54.840 -0.099 0.000 0.946 63 L CB 0.045 42.050 42.059 -0.089 0.000 1.216 63 L HN 0.284 nan 8.230 nan 0.000 0.493 64 T N 0.743 115.252 114.554 -0.075 0.000 2.946 64 T HA -0.055 4.206 4.350 -0.148 0.000 0.311 64 T C 0.453 175.150 174.700 -0.005 0.000 1.063 64 T CA 0.076 62.165 62.100 -0.019 0.000 1.139 64 T CB 0.384 69.248 68.868 -0.006 0.000 0.994 64 T HN 0.126 nan 8.240 nan 0.000 0.547 65 N N 1.787 120.494 118.700 0.012 0.000 2.492 65 N HA 0.296 4.947 4.740 -0.148 0.000 0.262 65 N C -0.330 175.189 175.510 0.016 0.000 1.202 65 N CA 0.258 53.318 53.050 0.016 0.000 0.926 65 N CB 0.355 38.853 38.487 0.019 0.000 1.078 65 N HN 0.802 nan 8.380 nan 0.000 0.454 66 S N 1.755 117.464 115.700 0.016 0.000 2.636 66 S HA 0.304 4.685 4.470 -0.148 0.000 0.266 66 S C 0.026 174.636 174.600 0.017 0.000 1.147 66 S CA -0.912 57.298 58.200 0.016 0.000 0.815 66 S CB 0.418 63.626 63.200 0.013 0.000 1.119 66 S HN 0.428 nan 8.310 nan 0.000 0.470 67 N N 0.256 118.965 118.700 0.015 0.000 2.520 67 N HA 0.035 4.686 4.740 -0.148 0.000 0.185 67 N C 1.235 176.753 175.510 0.012 0.000 1.068 67 N CA 0.944 54.003 53.050 0.015 0.000 0.911 67 N CB -0.359 38.136 38.487 0.013 0.000 0.961 67 N HN 0.483 nan 8.380 nan 0.000 0.446 68 V N 0.275 120.195 119.914 0.010 0.000 3.660 68 V HA 0.073 4.104 4.120 -0.148 0.000 0.276 68 V C 1.901 177.997 176.094 0.003 0.000 1.317 68 V CA 0.052 62.356 62.300 0.006 0.000 1.097 68 V CB -0.093 31.733 31.823 0.006 0.000 0.863 68 V HN 0.127 nan 8.190 nan 0.000 0.438 69 L N 1.930 123.157 121.223 0.006 0.000 2.043 69 L HA -0.064 4.187 4.340 -0.148 0.000 0.212 69 L C -0.196 176.672 176.870 -0.004 0.000 1.075 69 L CA 2.615 57.455 54.840 0.001 0.000 0.752 69 L CB -1.429 40.635 42.059 0.009 0.000 0.891 69 L HN 0.259 nan 8.230 nan 0.000 0.432 70 P HA -0.177 nan 4.420 nan 0.000 0.215 70 P C 1.589 178.877 177.300 -0.021 0.000 1.153 70 P CA 2.119 65.212 63.100 -0.012 0.000 0.853 70 P CB -0.229 31.469 31.700 -0.003 0.000 0.788 71 A N -0.689 122.123 122.820 -0.013 0.000 1.902 71 A HA -0.184 4.047 4.320 -0.148 0.000 0.217 71 A C 2.353 179.930 177.584 -0.012 0.000 1.181 71 A CA 2.230 54.258 52.037 -0.013 0.000 0.623 71 A CB -1.559 17.436 19.000 -0.008 0.000 0.818 71 A HN 0.135 nan 8.150 nan 0.000 0.443 72 S N -0.922 114.770 115.700 -0.012 0.000 2.368 72 S HA -0.187 4.195 4.470 -0.148 0.000 0.225 72 S C 1.946 176.533 174.600 -0.022 0.000 1.030 72 S CA 1.404 59.596 58.200 -0.013 0.000 0.999 72 S CB -0.667 62.523 63.200 -0.015 0.000 0.844 72 S HN 0.726 nan 8.310 nan 0.000 0.459 73 C N 1.376 120.656 119.300 -0.033 0.000 2.446 73 C HA -0.023 4.348 4.460 -0.148 0.000 0.277 73 C C 2.700 177.677 174.990 -0.021 0.000 1.275 73 C CA 0.568 59.561 59.018 -0.042 0.000 1.727 73 C CB -1.151 26.556 27.740 -0.053 0.000 2.010 73 C HN 0.686 nan 8.230 nan 0.000 0.486 74 E N 1.030 121.216 120.200 -0.023 0.000 2.118 74 E HA -0.284 3.977 4.350 -0.148 0.000 0.195 74 E C 2.009 178.612 176.600 0.005 0.000 0.992 74 E CA 1.613 58.004 56.400 -0.016 0.000 0.804 74 E CB -0.106 29.576 29.700 -0.031 0.000 0.741 74 E HN 0.581 nan 8.360 nan 0.000 0.458 75 E N 0.644 120.847 120.200 0.005 0.000 2.106 75 E HA -0.140 4.122 4.350 -0.148 0.000 0.192 75 E C 1.853 178.477 176.600 0.039 0.000 0.984 75 E CA 1.087 57.498 56.400 0.018 0.000 0.806 75 E CB -0.242 29.465 29.700 0.011 0.000 0.750 75 E HN 0.411 nan 8.360 nan 0.000 0.458 76 I N 0.350 120.941 120.570 0.034 0.000 2.179 76 I HA -0.257 3.824 4.170 -0.148 0.000 0.242 76 I C 1.905 178.078 176.117 0.093 0.000 1.088 76 I CA 0.681 62.013 61.300 0.053 0.000 1.357 76 I CB -0.270 37.732 38.000 0.004 0.000 1.051 76 I HN 0.191 nan 8.210 nan 0.000 0.409 77 I N 0.753 121.387 120.570 0.107 0.000 2.226 77 I HA -0.261 3.820 4.170 -0.148 0.000 0.245 77 I C 2.179 178.453 176.117 0.260 0.000 1.100 77 I CA 1.533 62.950 61.300 0.194 0.000 1.374 77 I CB -1.707 36.412 38.000 0.197 0.000 1.057 77 I HN 0.312 nan 8.210 nan 0.000 0.413 78 N N 1.053 119.849 118.700 0.159 0.000 2.149 78 N HA -0.139 4.512 4.740 -0.148 0.000 0.188 78 N C 2.020 177.617 175.510 0.145 0.000 1.019 78 N CA 1.428 54.564 53.050 0.142 0.000 0.857 78 N CB -0.357 38.157 38.487 0.046 0.000 0.997 78 N HN 0.243 nan 8.380 nan 0.000 0.426 79 S N -0.246 115.513 115.700 0.098 0.000 2.399 79 S HA -0.120 4.261 4.470 -0.148 0.000 0.231 79 S C 2.224 176.833 174.600 0.016 0.000 1.022 79 S CA 0.679 58.907 58.200 0.046 0.000 0.983 79 S CB -0.458 62.771 63.200 0.048 0.000 0.803 79 S HN 0.523 nan 8.310 nan 0.000 0.480 80 C N 0.797 120.147 119.300 0.084 0.000 2.453 80 C HA -0.008 4.363 4.460 -0.148 0.000 0.277 80 C C 2.232 177.209 174.990 -0.022 0.000 1.262 80 C CA 0.438 59.493 59.018 0.062 0.000 1.718 80 C CB -1.601 26.193 27.740 0.090 0.000 2.031 80 C HN 0.581 nan 8.230 nan 0.000 0.480 81 F N 0.922 120.891 119.950 0.031 0.000 2.134 81 F HA -0.054 4.385 4.527 -0.146 0.000 0.299 81 F C 2.629 178.410 175.800 -0.033 0.000 1.097 81 F CA 1.968 59.975 58.000 0.012 0.000 1.264 81 F CB -0.595 38.401 39.000 -0.007 0.000 1.001 81 F HN 0.191 nan 8.300 nan 0.000 0.479 82 R N 0.465 121.031 120.500 0.110 0.000 2.091 82 R HA -0.174 4.077 4.340 -0.148 0.000 0.238 82 R C 2.238 178.470 176.300 -0.113 0.000 1.136 82 R CA 1.476 57.578 56.100 0.004 0.000 0.959 82 R CB -0.429 29.863 30.300 -0.014 0.000 0.856 82 R HN 0.276 nan 8.270 nan 0.000 0.437 83 A N -0.598 122.041 122.820 -0.301 0.000 1.898 83 A HA 0.012 4.243 4.320 -0.148 0.000 0.214 83 A C 1.467 178.702 177.584 -0.582 0.000 1.183 83 A CA 0.906 52.543 52.037 -0.666 0.000 0.622 83 A CB -0.087 18.110 19.000 -1.337 0.000 0.824 83 A HN 0.431 nan 8.150 nan 0.000 0.444 84 F N -2.233 117.718 119.950 0.001 0.000 2.817 84 F HA 0.377 4.816 4.527 -0.145 0.000 0.333 84 F C 1.663 177.435 175.800 -0.046 0.000 1.085 84 F CA 0.295 58.278 58.000 -0.027 0.000 1.170 84 F CB 0.800 39.771 39.000 -0.048 0.000 1.066 84 F HN 0.352 nan 8.300 nan 0.000 0.564 85 G N 2.228 111.090 108.800 0.103 0.000 2.155 85 G HA2 -0.299 3.572 3.960 -0.148 0.000 0.257 85 G HA3 -0.299 3.572 3.960 -0.148 0.000 0.257 85 G C 0.127 175.059 174.900 0.054 0.000 0.983 85 G CA 0.489 45.663 45.100 0.124 0.000 0.676 85 G HN 0.547 nan 8.290 nan 0.000 0.528 86 R N -2.509 117.817 120.500 -0.289 0.000 2.728 86 R HA 0.648 4.899 4.340 -0.148 0.000 0.274 86 R C -1.520 174.261 176.300 -0.865 0.000 1.032 86 R CA -0.469 55.292 56.100 -0.564 0.000 0.866 86 R CB 0.803 31.006 30.300 -0.162 0.000 1.263 86 R HN 0.749 nan 8.270 nan 0.000 0.475 87 C N 1.782 120.606 119.300 -0.793 0.000 2.679 87 C HA 0.404 4.775 4.460 -0.148 0.000 0.354 87 C C -0.088 174.870 174.990 -0.052 0.000 1.067 87 C CA -0.396 58.404 59.018 -0.364 0.000 1.317 87 C CB 0.737 28.239 27.740 -0.396 0.000 1.843 87 C HN 0.959 nan 8.230 nan 0.000 0.459 88 D N 2.221 122.702 120.400 0.134 0.000 2.338 88 D HA 0.139 4.690 4.640 -0.148 0.000 0.208 88 D C 0.195 176.745 176.300 0.417 0.000 0.997 88 D CA 0.904 55.051 54.000 0.246 0.000 0.880 88 D CB 1.007 41.922 40.800 0.192 0.000 0.980 88 D HN 0.385 nan 8.370 nan 0.000 0.509 89 V N 1.644 121.755 119.914 0.329 0.000 2.760 89 V HA 0.323 4.354 4.120 -0.148 0.000 0.309 89 V C -1.178 174.892 176.094 -0.041 0.000 1.077 89 V CA -0.912 61.428 62.300 0.066 0.000 0.910 89 V CB 2.964 34.744 31.823 -0.071 0.000 1.008 89 V HN -0.041 nan 8.190 nan 0.000 0.424 90 L N 5.878 126.903 121.223 -0.330 0.000 2.356 90 L HA 0.801 5.053 4.340 -0.148 0.000 0.277 90 L C -0.964 175.765 176.870 -0.235 0.000 0.996 90 L CA -0.145 54.522 54.840 -0.289 0.000 0.822 90 L CB 1.974 43.726 42.059 -0.511 0.000 1.256 90 L HN 0.417 nan 8.230 nan 0.000 0.413 91 V N 5.100 124.929 119.914 -0.141 0.000 2.334 91 V HA 0.455 4.486 4.120 -0.148 0.000 0.281 91 V C -0.218 175.826 176.094 -0.083 0.000 1.016 91 V CA -0.688 61.543 62.300 -0.115 0.000 0.832 91 V CB 1.224 32.992 31.823 -0.092 0.000 0.999 91 V HN 0.726 nan 8.190 nan 0.000 0.439 92 N N 4.027 122.674 118.700 -0.089 0.000 2.482 92 N HA 0.124 4.775 4.740 -0.148 0.000 0.242 92 N C 0.664 176.150 175.510 -0.041 0.000 1.100 92 N CA 0.117 53.127 53.050 -0.066 0.000 0.946 92 N CB 0.961 39.405 38.487 -0.072 0.000 1.227 92 N HN 0.784 nan 8.380 nan 0.000 0.508 93 N N 1.316 120.008 118.700 -0.015 0.000 2.460 93 N HA 0.076 4.727 4.740 -0.148 0.000 0.193 93 N C 0.184 175.716 175.510 0.037 0.000 1.080 93 N CA -0.197 52.856 53.050 0.006 0.000 0.869 93 N CB 0.349 38.845 38.487 0.015 0.000 1.201 93 N HN 0.395 nan 8.380 nan 0.000 0.457 94 A N 0.182 123.039 122.820 0.061 0.000 2.498 94 A HA 0.447 4.678 4.320 -0.148 0.000 0.239 94 A C -0.022 177.615 177.584 0.087 0.000 1.068 94 A CA 0.275 52.374 52.037 0.104 0.000 0.766 94 A CB 0.055 19.142 19.000 0.145 0.000 1.003 94 A HN 0.263 nan 8.150 nan 0.000 0.497 95 S N 0.516 116.290 115.700 0.123 0.000 2.584 95 S HA 0.563 4.945 4.470 -0.148 0.000 0.280 95 S C -0.511 174.214 174.600 0.209 0.000 1.162 95 S CA 0.044 58.336 58.200 0.154 0.000 0.951 95 S CB 0.726 64.024 63.200 0.164 0.000 1.108 95 S HN 1.979 nan 8.310 nan 0.000 0.464 96 A N 3.656 126.603 122.820 0.212 0.000 2.354 96 A HA 0.803 5.034 4.320 -0.148 0.000 0.269 96 A C -0.698 177.054 177.584 0.281 0.000 1.109 96 A CA -0.332 51.846 52.037 0.235 0.000 0.800 96 A CB 0.118 19.226 19.000 0.180 0.000 1.045 96 A HN 1.341 nan 8.150 nan 0.000 0.489 97 F N 3.424 123.386 119.950 0.020 0.000 2.915 97 F HA 0.562 5.004 4.527 -0.142 0.000 0.350 97 F C -1.481 174.341 175.800 0.037 0.000 1.248 97 F CA -0.534 57.384 58.000 -0.136 0.000 1.084 97 F CB 1.045 39.915 39.000 -0.217 0.000 1.391 97 F HN 0.770 nan 8.300 nan 0.000 0.548 98 Y N 3.913 123.974 120.300 -0.398 0.000 2.662 98 Y HA 0.703 5.164 4.550 -0.147 0.000 0.334 98 Y C -3.243 172.297 175.900 -0.600 0.000 1.185 98 Y CA -2.908 54.924 58.100 -0.447 0.000 1.074 98 Y CB 0.420 38.743 38.460 -0.229 0.000 1.330 98 Y HN 0.227 nan 8.280 nan 0.000 0.458 99 P HA 0.268 nan 4.420 nan 0.000 0.274 99 P C -0.452 176.625 177.300 -0.371 0.000 1.231 99 P CA -0.193 62.248 63.100 -1.099 0.000 0.790 99 P CB 1.331 32.386 31.700 -1.074 0.000 0.951 100 T N -1.520 112.837 114.554 -0.327 0.000 3.305 100 T HA 0.411 4.673 4.350 -0.148 0.000 0.348 100 T C -2.781 171.851 174.700 -0.113 0.000 1.394 100 T CA -2.239 59.788 62.100 -0.123 0.000 1.549 100 T CB -0.085 68.753 68.868 -0.050 0.000 0.962 100 T HN 0.102 nan 8.240 nan 0.000 0.609 101 P HA 0.213 nan 4.420 nan 0.000 0.266 101 P C 0.928 178.206 177.300 -0.037 0.000 1.195 101 P CA -0.465 62.591 63.100 -0.072 0.000 0.768 101 P CB 0.815 32.476 31.700 -0.064 0.000 0.838 102 L N 1.508 122.719 121.223 -0.020 0.000 2.217 102 L HA 0.000 4.252 4.340 -0.148 0.000 0.211 102 L C 0.969 177.834 176.870 -0.008 0.000 1.107 102 L CA 0.907 55.742 54.840 -0.009 0.000 0.783 102 L CB -0.095 41.965 42.059 0.001 0.000 0.919 102 L HN 0.193 nan 8.230 nan 0.000 0.442 114 K N 2.160 122.517 120.400 -0.072 0.000 2.270 114 K HA 0.456 4.687 4.320 -0.148 0.000 0.276 114 K C 0.965 177.552 176.600 -0.021 0.000 1.023 114 K CA 0.096 56.354 56.287 -0.049 0.000 0.955 114 K CB 0.983 33.438 32.500 -0.076 0.000 0.975 114 K HN 0.265 nan 8.250 nan 0.000 0.471 115 T N -1.268 113.284 114.554 -0.003 0.000 2.856 115 T HA -0.019 4.243 4.350 -0.148 0.000 0.306 115 T C 1.281 175.994 174.700 0.021 0.000 1.062 115 T CA -0.780 61.323 62.100 0.006 0.000 1.083 115 T CB 1.175 70.048 68.868 0.008 0.000 0.984 115 T HN 0.316 nan 8.240 nan 0.000 0.542 116 V N 1.181 121.106 119.914 0.019 0.000 2.392 116 V HA -0.122 3.909 4.120 -0.148 0.000 0.249 116 V C 2.563 178.678 176.094 0.035 0.000 1.059 116 V CA 1.972 64.289 62.300 0.029 0.000 1.051 116 V CB -0.823 31.010 31.823 0.016 0.000 0.658 116 V HN 0.908 nan 8.190 nan 0.000 0.455 117 E N -0.256 119.960 120.200 0.027 0.000 2.150 117 E HA -0.140 4.122 4.350 -0.148 0.000 0.193 117 E C 2.253 178.876 176.600 0.039 0.000 0.985 117 E CA 1.689 58.105 56.400 0.027 0.000 0.814 117 E CB -0.549 29.162 29.700 0.018 0.000 0.752 117 E HN 0.644 nan 8.360 nan 0.000 0.466 118 T N 1.635 116.216 114.554 0.045 0.000 2.777 118 T HA -0.147 4.114 4.350 -0.148 0.000 0.266 118 T C 1.899 176.663 174.700 0.107 0.000 1.040 118 T CA 1.167 63.305 62.100 0.063 0.000 1.141 118 T CB -0.082 68.816 68.868 0.050 0.000 0.868 118 T HN 0.243 nan 8.240 nan 0.000 0.444 119 Q N 0.303 120.180 119.800 0.128 0.000 2.084 119 Q HA -0.079 4.172 4.340 -0.148 0.000 0.202 119 Q C 2.561 178.625 176.000 0.107 0.000 0.978 119 Q CA 1.187 57.113 55.803 0.205 0.000 0.844 119 Q CB -0.466 28.398 28.738 0.209 0.000 0.898 119 Q HN 0.343 nan 8.270 nan 0.000 0.426 120 V N 1.155 121.108 119.914 0.064 0.000 2.287 120 V HA -0.308 3.723 4.120 -0.148 0.000 0.248 120 V C 2.322 178.437 176.094 0.034 0.000 1.053 120 V CA 1.926 64.247 62.300 0.034 0.000 1.027 120 V CB -1.046 30.790 31.823 0.021 0.000 0.646 120 V HN 0.425 nan 8.190 nan 0.000 0.447 121 A N -0.551 122.295 122.820 0.045 0.000 1.902 121 A HA -0.250 3.981 4.320 -0.148 0.000 0.217 121 A C 2.185 179.798 177.584 0.048 0.000 1.181 121 A CA 2.026 54.086 52.037 0.040 0.000 0.623 121 A CB -0.427 18.597 19.000 0.040 0.000 0.818 121 A HN 0.656 nan 8.150 nan 0.000 0.443 122 E N -0.410 119.840 120.200 0.082 0.000 2.028 122 E HA -0.065 4.196 4.350 -0.148 0.000 0.190 122 E C 2.042 178.679 176.600 0.062 0.000 0.984 122 E CA 1.059 57.522 56.400 0.104 0.000 0.800 122 E CB -0.242 29.589 29.700 0.218 0.000 0.758 122 E HN 0.596 nan 8.360 nan 0.000 0.448 123 L N 0.830 122.063 121.223 0.017 0.000 2.044 123 L HA -0.136 4.115 4.340 -0.148 0.000 0.205 123 L C 2.356 179.224 176.870 -0.002 0.000 1.075 123 L CA 0.545 55.369 54.840 -0.027 0.000 0.747 123 L CB -0.205 41.791 42.059 -0.104 0.000 0.903 123 L HN 0.182 nan 8.230 nan 0.000 0.435 124 I N -0.178 120.389 120.570 -0.004 0.000 2.406 124 I HA -0.070 4.011 4.170 -0.148 0.000 0.249 124 I C 2.625 178.739 176.117 -0.004 0.000 1.122 124 I CA 1.324 62.616 61.300 -0.013 0.000 1.431 124 I CB -1.955 36.035 38.000 -0.016 0.000 1.087 124 I HN 0.201 nan 8.210 nan 0.000 0.424 125 G N 1.589 110.395 108.800 0.009 0.000 2.480 125 G HA2 -0.298 3.573 3.960 -0.148 0.000 0.216 125 G HA3 -0.298 3.573 3.960 -0.148 0.000 0.216 125 G C 1.760 176.666 174.900 0.010 0.000 1.200 125 G CA 2.009 47.117 45.100 0.013 0.000 0.782 125 G HN 0.460 nan 8.290 nan 0.000 0.554 126 T N -0.889 113.674 114.554 0.016 0.000 2.777 126 T HA -0.086 4.175 4.350 -0.148 0.000 0.266 126 T C 2.046 176.752 174.700 0.010 0.000 1.040 126 T CA 1.447 63.558 62.100 0.018 0.000 1.141 126 T CB -0.287 68.612 68.868 0.052 0.000 0.868 126 T HN 0.210 nan 8.240 nan 0.000 0.444 127 N N 1.227 119.927 118.700 0.001 0.000 2.446 127 N HA 0.287 4.938 4.740 -0.148 0.000 0.179 127 N C 1.581 177.065 175.510 -0.042 0.000 1.054 127 N CA 1.041 54.070 53.050 -0.035 0.000 0.905 127 N CB 0.261 38.692 38.487 -0.094 0.000 0.973 127 N HN 0.675 nan 8.380 nan 0.000 0.448 128 A N -0.106 122.702 122.820 -0.020 0.000 1.773 128 A HA 0.208 4.440 4.320 -0.148 0.000 0.210 128 A C 1.640 179.249 177.584 0.041 0.000 1.775 128 A CA -0.134 51.898 52.037 -0.009 0.000 1.157 128 A CB 0.110 19.087 19.000 -0.037 0.000 1.119 128 A HN -0.041 nan 8.150 nan 0.000 0.501 129 I N 1.233 121.827 120.570 0.040 0.000 2.286 129 I HA -0.100 3.981 4.170 -0.148 0.000 0.245 129 I C 2.877 179.085 176.117 0.152 0.000 1.104 129 I CA 1.709 63.074 61.300 0.109 0.000 1.397 129 I CB -1.700 36.341 38.000 0.067 0.000 1.072 129 I HN 0.345 nan 8.210 nan 0.000 0.417 130 A N 1.816 124.673 122.820 0.062 0.000 1.877 130 A HA -0.117 4.114 4.320 -0.148 0.000 0.216 130 A C 0.280 177.871 177.584 0.011 0.000 1.186 130 A CA 1.686 53.733 52.037 0.018 0.000 0.620 130 A CB -2.038 16.944 19.000 -0.031 0.000 0.822 130 A HN 0.265 nan 8.150 nan 0.000 0.443 131 P HA -0.198 nan 4.420 nan 0.000 0.216 131 P C 1.479 178.808 177.300 0.048 0.000 1.153 131 P CA 1.352 64.456 63.100 0.007 0.000 0.858 131 P CB -0.167 31.538 31.700 0.007 0.000 0.789 132 F N 0.149 120.073 119.950 -0.043 0.000 2.102 132 F HA -0.171 4.266 4.527 -0.150 0.000 0.298 132 F C 1.886 177.673 175.800 -0.022 0.000 1.105 132 F CA 1.562 59.543 58.000 -0.031 0.000 1.239 132 F CB -1.024 37.961 39.000 -0.026 0.000 0.991 132 F HN -0.249 nan 8.300 nan 0.000 0.474 133 L N -0.152 120.944 121.223 -0.212 0.000 2.056 133 L HA -0.195 4.057 4.340 -0.148 0.000 0.207 133 L C 2.523 179.270 176.870 -0.205 0.000 1.078 133 L CA 1.023 55.677 54.840 -0.310 0.000 0.749 133 L CB -0.795 41.207 42.059 -0.094 0.000 0.901 133 L HN 0.231 nan 8.230 nan 0.000 0.433 134 L N -0.761 120.393 121.223 -0.114 0.000 2.083 134 L HA -0.201 4.050 4.340 -0.148 0.000 0.209 134 L C 2.634 179.481 176.870 -0.039 0.000 1.083 134 L CA 1.421 56.224 54.840 -0.062 0.000 0.752 134 L CB -0.792 41.230 42.059 -0.062 0.000 0.899 134 L HN 0.257 nan 8.230 nan 0.000 0.433 135 T N -0.462 114.035 114.554 -0.094 0.000 2.708 135 T HA -0.213 4.049 4.350 -0.148 0.000 0.266 135 T C 1.943 176.603 174.700 -0.067 0.000 1.037 135 T CA 1.432 63.489 62.100 -0.071 0.000 1.146 135 T CB -0.162 68.656 68.868 -0.084 0.000 0.865 135 T HN 0.216 nan 8.240 nan 0.000 0.435 136 M N 0.953 120.418 119.600 -0.226 0.000 2.065 136 M HA -0.123 4.268 4.480 -0.148 0.000 0.259 136 M C 2.702 178.927 176.300 -0.124 0.000 1.069 136 M CA 1.502 56.659 55.300 -0.238 0.000 1.110 136 M CB -0.491 31.871 32.600 -0.397 0.000 1.328 136 M HN 0.157 nan 8.290 nan 0.000 0.405 137 S N 0.122 115.769 115.700 -0.088 0.000 2.383 137 S HA -0.127 4.254 4.470 -0.148 0.000 0.227 137 S C 1.598 176.212 174.600 0.024 0.000 1.026 137 S CA 1.119 59.294 58.200 -0.041 0.000 0.981 137 S CB -0.465 62.722 63.200 -0.022 0.000 0.818 137 S HN 0.413 nan 8.310 nan 0.000 0.472 138 F N 2.553 122.470 119.950 -0.054 0.000 2.095 138 F HA -0.157 4.284 4.527 -0.143 0.000 0.298 138 F C 2.319 178.100 175.800 -0.032 0.000 1.104 138 F CA 1.273 59.273 58.000 0.000 0.000 1.232 138 F CB -0.635 38.355 39.000 -0.016 0.000 0.987 138 F HN 0.182 nan 8.300 nan 0.000 0.475 139 A N -0.321 122.542 122.820 0.070 0.000 1.898 139 A HA -0.237 3.994 4.320 -0.148 0.000 0.216 139 A C 2.071 179.511 177.584 -0.239 0.000 1.181 139 A CA 1.660 53.624 52.037 -0.122 0.000 0.620 139 A CB -1.038 17.870 19.000 -0.152 0.000 0.819 139 A HN 0.515 nan 8.150 nan 0.000 0.442 140 Q N -0.306 119.383 119.800 -0.185 0.000 2.135 140 Q HA -0.129 4.122 4.340 -0.148 0.000 0.204 140 Q C 2.065 177.947 176.000 -0.196 0.000 0.981 140 Q CA 1.542 57.237 55.803 -0.180 0.000 0.856 140 Q CB -0.206 28.446 28.738 -0.143 0.000 0.902 140 Q HN 0.478 nan 8.270 nan 0.000 0.425 141 R N -0.060 120.306 120.500 -0.223 0.000 2.236 141 R HA 0.030 4.281 4.340 -0.148 0.000 0.208 141 R C 0.433 176.593 176.300 -0.234 0.000 1.036 141 R CA 0.325 56.242 56.100 -0.305 0.000 1.001 141 R CB 0.028 30.103 30.300 -0.375 0.000 0.896 141 R HN 0.384 nan 8.270 nan 0.000 0.464 153 N N 1.653 120.382 118.700 0.048 0.000 2.762 153 N HA 0.402 5.053 4.740 -0.148 0.000 0.252 153 N C -1.410 174.160 175.510 0.101 0.000 1.269 153 N CA -0.438 52.649 53.050 0.061 0.000 0.799 153 N CB 0.210 38.725 38.487 0.048 0.000 1.173 153 N HN 0.714 nan 8.380 nan 0.000 0.516 154 L N 1.474 122.770 121.223 0.121 0.000 2.292 154 L HA 0.590 4.841 4.340 -0.148 0.000 0.284 154 L C 0.431 177.398 176.870 0.161 0.000 1.065 154 L CA -0.446 54.518 54.840 0.207 0.000 0.806 154 L CB 1.149 43.355 42.059 0.245 0.000 1.175 154 L HN 0.551 nan 8.230 nan 0.000 0.431 155 S N 3.266 119.036 115.700 0.118 0.000 2.588 155 S HA 0.736 5.118 4.470 -0.148 0.000 0.269 155 S C -1.050 173.410 174.600 -0.233 0.000 1.157 155 S CA -0.890 57.288 58.200 -0.036 0.000 0.824 155 S CB 1.705 64.875 63.200 -0.049 0.000 1.126 155 S HN 0.413 nan 8.310 nan 0.000 0.464 156 I N 1.416 121.834 120.570 -0.253 0.000 2.509 156 I HA 0.614 4.695 4.170 -0.148 0.000 0.293 156 I C -1.178 174.823 176.117 -0.192 0.000 1.020 156 I CA -1.123 59.983 61.300 -0.323 0.000 1.088 156 I CB 2.219 40.008 38.000 -0.351 0.000 1.267 156 I HN 0.514 nan 8.210 nan 0.000 0.430 157 V N 5.131 124.939 119.914 -0.176 0.000 2.487 157 V HA 0.425 4.456 4.120 -0.148 0.000 0.298 157 V C -0.541 175.490 176.094 -0.105 0.000 1.028 157 V CA -0.784 61.444 62.300 -0.120 0.000 0.860 157 V CB 1.802 33.562 31.823 -0.104 0.000 0.991 157 V HN 0.625 nan 8.190 nan 0.000 0.427 158 N N 4.204 122.854 118.700 -0.084 0.000 2.400 158 N HA 0.447 5.099 4.740 -0.148 0.000 0.288 158 N C -0.889 174.584 175.510 -0.062 0.000 1.024 158 N CA -0.600 52.406 53.050 -0.073 0.000 0.894 158 N CB 2.260 40.707 38.487 -0.067 0.000 1.173 158 N HN 0.424 nan 8.380 nan 0.000 0.487 159 L N 2.619 123.807 121.223 -0.057 0.000 2.342 159 L HA 0.246 4.497 4.340 -0.148 0.000 0.285 159 L C 0.634 177.465 176.870 -0.065 0.000 1.095 159 L CA -0.037 54.771 54.840 -0.053 0.000 0.843 159 L CB -0.473 41.562 42.059 -0.041 0.000 1.201 159 L HN 0.524 nan 8.230 nan 0.000 0.445 160 C N 2.405 121.661 119.300 -0.072 0.000 2.370 160 C HA 0.501 4.872 4.460 -0.148 0.000 0.371 160 C C 0.502 175.436 174.990 -0.094 0.000 2.631 160 C CA -0.477 58.484 59.018 -0.095 0.000 1.819 160 C CB 1.589 29.273 27.740 -0.094 0.000 2.131 160 C HN 0.743 nan 8.230 nan 0.000 0.400 161 D N -1.161 119.174 120.400 -0.108 0.000 2.736 161 D HA 0.443 4.994 4.640 -0.148 0.000 0.243 161 D C 0.278 176.526 176.300 -0.086 0.000 1.304 161 D CA -0.212 53.735 54.000 -0.089 0.000 0.934 161 D CB 1.555 42.303 40.800 -0.088 0.000 1.382 161 D HN 0.538 nan 8.370 nan 0.000 0.571 162 A N 4.049 126.828 122.820 -0.067 0.000 2.019 162 A HA -0.109 4.122 4.320 -0.148 0.000 0.219 162 A C 1.545 179.101 177.584 -0.047 0.000 1.164 162 A CA 1.013 53.017 52.037 -0.055 0.000 0.644 162 A CB -0.236 18.738 19.000 -0.043 0.000 0.805 162 A HN 0.591 nan 8.150 nan 0.000 0.449 163 M N -0.482 119.091 119.600 -0.045 0.000 2.493 163 M HA 0.150 4.541 4.480 -0.148 0.000 0.244 163 M C 1.544 177.835 176.300 -0.016 0.000 1.182 163 M CA 0.077 55.362 55.300 -0.026 0.000 0.981 163 M CB -0.600 31.982 32.600 -0.031 0.000 1.551 163 M HN 0.220 nan 8.290 nan 0.000 0.476 164 V N 1.335 121.216 119.914 -0.055 0.000 2.720 164 V HA -0.204 3.828 4.120 -0.148 0.000 0.256 164 V C 1.132 177.238 176.094 0.019 0.000 1.082 164 V CA 1.927 64.181 62.300 -0.076 0.000 1.101 164 V CB -0.123 31.543 31.823 -0.262 0.000 0.693 164 V HN 0.380 nan 8.190 nan 0.000 0.479 165 D N -0.686 119.733 120.400 0.031 0.000 2.363 165 D HA 0.139 4.690 4.640 -0.148 0.000 0.214 165 D C 0.515 176.861 176.300 0.077 0.000 1.093 165 D CA 0.171 54.231 54.000 0.100 0.000 0.837 165 D CB 0.492 41.347 40.800 0.092 0.000 0.948 165 D HN 0.519 nan 8.370 nan 0.000 0.507 166 Q N 1.445 121.281 119.800 0.060 0.000 2.965 166 Q HA 0.216 4.467 4.340 -0.148 0.000 0.288 166 Q C -2.435 173.603 176.000 0.064 0.000 0.974 166 Q CA -1.376 54.463 55.803 0.061 0.000 0.849 166 Q CB 2.116 30.885 28.738 0.051 0.000 1.280 166 Q HN 0.039 nan 8.270 nan 0.000 0.441 167 P HA 0.047 nan 4.420 nan 0.000 0.271 167 P C -0.369 176.990 177.300 0.098 0.000 1.218 167 P CA -0.287 62.873 63.100 0.100 0.000 0.780 167 P CB 0.948 32.721 31.700 0.122 0.000 0.901 168 C N 3.087 122.441 119.300 0.090 0.000 2.527 168 C HA 0.291 4.662 4.460 -0.148 0.000 0.396 168 C C 1.269 176.405 174.990 0.243 0.000 1.289 168 C CA -0.328 58.752 59.018 0.104 0.000 2.047 168 C CB -0.729 26.961 27.740 -0.084 0.000 2.568 168 C HN 0.629 nan 8.230 nan 0.000 0.573 169 M N 3.308 123.039 119.600 0.218 0.000 2.251 169 M HA 0.309 4.701 4.480 -0.148 0.000 0.343 169 M C 1.018 177.465 176.300 0.245 0.000 1.245 169 M CA 1.553 56.970 55.300 0.195 0.000 1.061 169 M CB 0.283 32.970 32.600 0.145 0.000 1.723 169 M HN 1.027 nan 8.290 nan 0.000 0.449 170 A N 3.321 126.215 122.820 0.124 0.000 3.201 170 A HA -0.214 4.017 4.320 -0.148 0.000 0.260 170 A C 0.250 177.714 177.584 -0.200 0.000 1.222 170 A CA 1.142 53.155 52.037 -0.040 0.000 1.124 170 A CB -2.469 16.459 19.000 -0.119 0.000 1.155 170 A HN 0.781 nan 8.150 nan 0.000 0.924 171 F N 0.491 120.453 119.950 0.019 0.000 2.850 171 F HA 0.313 4.753 4.527 -0.145 0.000 0.306 171 F C 1.744 177.593 175.800 0.083 0.000 1.162 171 F CA 0.705 58.725 58.000 0.033 0.000 1.327 171 F CB 0.384 39.417 39.000 0.055 0.000 0.953 171 F HN 0.157 nan 8.300 nan 0.000 0.507 172 S N 0.427 116.210 115.700 0.137 0.000 2.359 172 S HA -0.214 4.167 4.470 -0.148 0.000 0.223 172 S C 2.235 176.893 174.600 0.097 0.000 1.039 172 S CA 1.564 59.826 58.200 0.104 0.000 1.042 172 S CB -0.282 62.947 63.200 0.048 0.000 0.915 172 S HN 0.441 nan 8.310 nan 0.000 0.439 173 L N -0.472 120.792 121.223 0.067 0.000 2.056 173 L HA -0.128 4.123 4.340 -0.148 0.000 0.207 173 L C 2.334 179.252 176.870 0.079 0.000 1.078 173 L CA 1.563 56.430 54.840 0.044 0.000 0.749 173 L CB -0.552 41.511 42.059 0.006 0.000 0.901 173 L HN 0.361 nan 8.230 nan 0.000 0.433 174 Y N 0.962 121.274 120.300 0.021 0.000 2.128 174 Y HA -0.336 4.124 4.550 -0.150 0.000 0.284 174 Y C 2.582 178.540 175.900 0.096 0.000 1.154 174 Y CA 2.092 60.238 58.100 0.078 0.000 1.149 174 Y CB -0.439 38.156 38.460 0.224 0.000 0.976 174 Y HN 0.231 nan 8.280 nan 0.000 0.505 175 N N -0.040 118.756 118.700 0.160 0.000 2.120 175 N HA -0.223 4.428 4.740 -0.148 0.000 0.188 175 N C 1.821 177.344 175.510 0.022 0.000 1.024 175 N CA 1.881 54.971 53.050 0.067 0.000 0.852 175 N CB -0.210 38.380 38.487 0.172 0.000 1.003 175 N HN 0.470 nan 8.380 nan 0.000 0.424 176 M N 0.171 119.788 119.600 0.030 0.000 2.117 176 M HA -0.075 4.316 4.480 -0.148 0.000 0.262 176 M C 2.357 178.645 176.300 -0.019 0.000 1.065 176 M CA 1.698 57.007 55.300 0.015 0.000 1.114 176 M CB -0.507 32.093 32.600 -0.000 0.000 1.361 176 M HN 0.207 nan 8.290 nan 0.000 0.408 177 G N 0.481 109.233 108.800 -0.079 0.000 2.421 177 G HA2 -0.191 3.680 3.960 -0.148 0.000 0.216 177 G HA3 -0.191 3.680 3.960 -0.148 0.000 0.216 177 G C 1.673 176.478 174.900 -0.158 0.000 1.171 177 G CA 0.758 45.788 45.100 -0.117 0.000 0.775 177 G HN 0.232 nan 8.290 nan 0.000 0.543 178 K N 0.054 120.293 120.400 -0.268 0.000 2.148 178 K HA -0.023 4.208 4.320 -0.148 0.000 0.204 178 K C 2.066 178.568 176.600 -0.163 0.000 1.050 178 K CA 0.598 56.727 56.287 -0.265 0.000 0.942 178 K CB -0.531 31.732 32.500 -0.395 0.000 0.724 178 K HN 0.376 nan 8.250 nan 0.000 0.446 179 H N 0.612 119.609 119.070 -0.122 0.000 2.357 179 H HA 0.006 4.475 4.556 -0.144 0.000 0.301 179 H C 1.855 177.141 175.328 -0.071 0.000 1.082 179 H CA 1.534 57.535 56.048 -0.078 0.000 1.342 179 H CB 0.205 29.933 29.762 -0.057 0.000 1.389 179 H HN 0.164 nan 8.280 nan 0.000 0.511 180 A N 0.920 123.771 122.820 0.052 0.000 1.940 180 A HA -0.166 4.065 4.320 -0.148 0.000 0.219 180 A C 2.497 180.068 177.584 -0.023 0.000 1.176 180 A CA 1.426 53.462 52.037 -0.001 0.000 0.631 180 A CB -0.783 18.197 19.000 -0.034 0.000 0.814 180 A HN 0.336 nan 8.150 nan 0.000 0.446 181 L N -0.161 121.032 121.223 -0.048 0.000 2.093 181 L HA -0.093 4.158 4.340 -0.148 0.000 0.208 181 L C 2.397 179.236 176.870 -0.052 0.000 1.085 181 L CA 1.622 56.430 54.840 -0.054 0.000 0.755 181 L CB -0.446 41.564 42.059 -0.082 0.000 0.904 181 L HN 0.170 nan 8.230 nan 0.000 0.435 182 V N -0.113 119.758 119.914 -0.072 0.000 2.287 182 V HA -0.256 3.775 4.120 -0.148 0.000 0.248 182 V C 2.609 178.690 176.094 -0.021 0.000 1.053 182 V CA 1.891 64.152 62.300 -0.065 0.000 1.027 182 V CB -1.684 30.071 31.823 -0.113 0.000 0.646 182 V HN 0.611 nan 8.190 nan 0.000 0.447 183 G N -0.161 108.640 108.800 0.002 0.000 2.440 183 G HA2 -0.275 3.596 3.960 -0.148 0.000 0.218 183 G HA3 -0.275 3.596 3.960 -0.148 0.000 0.218 183 G C 1.597 176.500 174.900 0.006 0.000 1.154 183 G CA 1.232 46.337 45.100 0.009 0.000 0.767 183 G HN 0.458 nan 8.290 nan 0.000 0.552 184 L N 0.930 122.156 121.223 0.005 0.000 2.046 184 L HA -0.007 4.244 4.340 -0.148 0.000 0.208 184 L C 2.875 179.758 176.870 0.023 0.000 1.077 184 L CA 2.671 57.531 54.840 0.033 0.000 0.747 184 L CB -1.024 41.067 42.059 0.053 0.000 0.896 184 L HN 0.182 nan 8.230 nan 0.000 0.432 185 T N -0.507 114.045 114.554 -0.003 0.000 2.684 185 T HA -0.242 4.019 4.350 -0.148 0.000 0.267 185 T C 1.824 176.519 174.700 -0.008 0.000 1.036 185 T CA 2.061 64.151 62.100 -0.016 0.000 1.148 185 T CB -0.222 68.627 68.868 -0.032 0.000 0.863 185 T HN 0.521 nan 8.240 nan 0.000 0.436 186 Q N 0.393 120.191 119.800 -0.003 0.000 2.096 186 Q HA 0.010 4.262 4.340 -0.148 0.000 0.197 186 Q C 2.814 178.821 176.000 0.011 0.000 0.964 186 Q CA 1.204 57.007 55.803 0.000 0.000 0.838 186 Q CB -0.130 28.609 28.738 0.001 0.000 0.906 186 Q HN 0.376 nan 8.270 nan 0.000 0.444 187 S N 1.049 116.761 115.700 0.021 0.000 2.356 187 S HA -0.169 4.212 4.470 -0.148 0.000 0.223 187 S C 2.082 176.710 174.600 0.046 0.000 1.032 187 S CA 1.166 59.387 58.200 0.034 0.000 1.005 187 S CB -0.285 62.941 63.200 0.043 0.000 0.867 187 S HN 0.492 nan 8.310 nan 0.000 0.449 188 A N 1.412 124.260 122.820 0.047 0.000 1.969 188 A HA 0.214 4.445 4.320 -0.148 0.000 0.218 188 A C 2.329 179.935 177.584 0.037 0.000 1.169 188 A CA 1.517 53.583 52.037 0.049 0.000 0.635 188 A CB -0.987 18.035 19.000 0.037 0.000 0.810 188 A HN 0.494 nan 8.150 nan 0.000 0.445 189 A N -0.294 122.536 122.820 0.017 0.000 1.883 189 A HA -0.099 4.132 4.320 -0.148 0.000 0.217 189 A C 2.164 179.757 177.584 0.015 0.000 1.186 189 A CA 1.779 53.819 52.037 0.005 0.000 0.624 189 A CB -0.653 18.338 19.000 -0.014 0.000 0.822 189 A HN 0.603 nan 8.150 nan 0.000 0.444 190 L N -0.402 120.832 121.223 0.018 0.000 2.027 190 L HA -0.132 4.119 4.340 -0.148 0.000 0.206 190 L C 2.420 179.318 176.870 0.045 0.000 1.074 190 L CA 2.569 57.421 54.840 0.020 0.000 0.745 190 L CB -0.394 41.676 42.059 0.019 0.000 0.898 190 L HN 0.596 nan 8.230 nan 0.000 0.433 191 E N -0.899 119.342 120.200 0.068 0.000 2.208 191 E HA -0.149 4.112 4.350 -0.148 0.000 0.193 191 E C 1.930 178.641 176.600 0.186 0.000 0.988 191 E CA 0.860 57.324 56.400 0.107 0.000 0.828 191 E CB 0.009 29.770 29.700 0.101 0.000 0.763 191 E HN 0.562 nan 8.360 nan 0.000 0.478 192 L N -0.358 120.967 121.223 0.169 0.000 2.585 192 L HA 0.262 4.513 4.340 -0.148 0.000 0.226 192 L C 2.299 179.315 176.870 0.243 0.000 1.113 192 L CA 0.259 55.262 54.840 0.271 0.000 0.876 192 L CB 0.041 42.190 42.059 0.150 0.000 1.072 192 L HN 0.117 nan 8.230 nan 0.000 0.468 193 A N 1.613 124.502 122.820 0.115 0.000 1.917 193 A HA -0.152 4.079 4.320 -0.148 0.000 0.219 193 A C -0.070 177.528 177.584 0.023 0.000 1.182 193 A CA 1.772 53.837 52.037 0.048 0.000 0.633 193 A CB -1.699 17.298 19.000 -0.005 0.000 0.819 193 A HN 0.284 nan 8.150 nan 0.000 0.448 194 P HA -0.126 nan 4.420 nan 0.000 0.221 194 P C 0.350 177.501 177.300 -0.248 0.000 1.145 194 P CA 1.007 63.993 63.100 -0.190 0.000 0.795 194 P CB -0.186 31.305 31.700 -0.348 0.000 0.775 195 Y N -1.788 118.520 120.300 0.014 0.000 2.466 195 Y HA 0.368 4.829 4.550 -0.150 0.000 0.272 195 Y C 1.859 177.775 175.900 0.027 0.000 1.169 195 Y CA 0.326 58.438 58.100 0.020 0.000 1.285 195 Y CB -0.609 37.867 38.460 0.026 0.000 1.078 195 Y HN -0.038 nan 8.280 nan 0.000 0.523 196 G N 1.145 110.027 108.800 0.137 0.000 2.153 196 G HA2 -0.315 3.557 3.960 -0.148 0.000 0.252 196 G HA3 -0.315 3.557 3.960 -0.148 0.000 0.252 196 G C -0.020 174.948 174.900 0.115 0.000 0.994 196 G CA 0.101 45.258 45.100 0.095 0.000 0.698 196 G HN 0.376 nan 8.290 nan 0.000 0.521 197 I N 1.112 121.775 120.570 0.155 0.000 2.297 197 I HA 0.332 4.413 4.170 -0.148 0.000 0.291 197 I C 1.068 177.234 176.117 0.081 0.000 1.033 197 I CA -0.680 60.714 61.300 0.155 0.000 1.253 197 I CB 0.719 38.855 38.000 0.225 0.000 1.396 197 I HN 0.043 nan 8.210 nan 0.000 0.476 198 R N 4.842 125.364 120.500 0.037 0.000 2.490 198 R HA 0.628 4.879 4.340 -0.148 0.000 0.278 198 R C -0.967 175.311 176.300 -0.037 0.000 1.069 198 R CA -0.595 55.497 56.100 -0.014 0.000 1.080 198 R CB 1.486 31.763 30.300 -0.039 0.000 1.030 198 R HN 0.347 nan 8.270 nan 0.000 0.491 199 V N 3.221 123.108 119.914 -0.046 0.000 2.524 199 V HA 0.347 4.379 4.120 -0.148 0.000 0.297 199 V C -0.589 175.471 176.094 -0.057 0.000 1.035 199 V CA -0.907 61.356 62.300 -0.062 0.000 0.867 199 V CB 1.505 33.301 31.823 -0.045 0.000 1.004 199 V HN 0.798 nan 8.190 nan 0.000 0.426 200 N N 2.103 120.763 118.700 -0.067 0.000 2.629 200 N HA 0.760 5.411 4.740 -0.148 0.000 0.279 200 N C -0.324 175.155 175.510 -0.052 0.000 1.344 200 N CA -0.391 52.628 53.050 -0.051 0.000 0.789 200 N CB 2.898 41.356 38.487 -0.050 0.000 1.508 200 N HN 0.795 nan 8.380 nan 0.000 0.516 201 G N -0.514 108.264 108.800 -0.037 0.000 2.519 201 G HA2 0.600 4.471 3.960 -0.148 0.000 0.307 201 G HA3 0.600 4.471 3.960 -0.148 0.000 0.307 201 G C -1.288 173.598 174.900 -0.024 0.000 1.266 201 G CA -0.326 44.750 45.100 -0.040 0.000 0.970 201 G HN 0.252 nan 8.290 nan 0.000 0.481 202 V N 0.452 120.348 119.914 -0.030 0.000 2.487 202 V HA 0.714 4.745 4.120 -0.148 0.000 0.298 202 V C 0.070 176.142 176.094 -0.035 0.000 1.028 202 V CA -0.682 61.606 62.300 -0.020 0.000 0.860 202 V CB 1.613 33.427 31.823 -0.014 0.000 0.991 202 V HN 1.146 nan 8.190 nan 0.000 0.427 203 A N 7.288 130.087 122.820 -0.035 0.000 2.431 203 A HA 0.829 5.060 4.320 -0.148 0.000 0.318 203 A C -2.816 174.740 177.584 -0.046 0.000 1.330 203 A CA -1.625 50.383 52.037 -0.049 0.000 0.804 203 A CB 0.738 19.706 19.000 -0.053 0.000 1.135 203 A HN 0.596 nan 8.150 nan 0.000 0.483 204 P HA 0.311 nan 4.420 nan 0.000 0.272 204 P C 0.971 178.232 177.300 -0.064 0.000 1.230 204 P CA 0.231 63.297 63.100 -0.056 0.000 0.788 204 P CB 1.321 32.980 31.700 -0.068 0.000 0.949 205 G N 0.128 108.892 108.800 -0.059 0.000 2.728 205 G HA2 0.199 4.070 3.960 -0.148 0.000 0.223 205 G HA3 0.199 4.070 3.960 -0.148 0.000 0.223 205 G C -0.437 174.410 174.900 -0.087 0.000 1.379 205 G CA 0.274 45.337 45.100 -0.062 0.000 0.870 205 G HN 0.520 nan 8.290 nan 0.000 0.591 206 V N 0.663 120.537 119.914 -0.066 0.000 2.483 206 V HA 0.689 4.721 4.120 -0.148 0.000 0.297 206 V C -0.166 175.893 176.094 -0.058 0.000 1.027 206 V CA 0.000 62.252 62.300 -0.080 0.000 0.855 206 V CB 1.514 33.308 31.823 -0.049 0.000 0.995 206 V HN 0.497 nan 8.190 nan 0.000 0.424 207 S N 5.364 121.017 115.700 -0.077 0.000 3.986 207 S HA 0.607 4.988 4.470 -0.148 0.000 0.228 207 S C -0.142 174.426 174.600 -0.054 0.000 1.044 207 S CA -0.704 57.462 58.200 -0.056 0.000 1.556 207 S CB 0.507 63.672 63.200 -0.059 0.000 1.056 207 S HN 0.677 nan 8.310 nan 0.000 0.715 208 L N 2.602 123.795 121.223 -0.050 0.000 2.628 208 L HA 0.117 4.368 4.340 -0.148 0.000 0.274 208 L C -0.362 176.475 176.870 -0.054 0.000 1.209 208 L CA -0.052 54.766 54.840 -0.037 0.000 0.930 208 L CB -0.335 41.706 42.059 -0.030 0.000 1.183 208 L HN 0.465 nan 8.230 nan 0.000 0.492 209 L N 5.482 126.688 121.223 -0.027 0.000 2.466 209 L HA 0.305 4.556 4.340 -0.148 0.000 0.257 209 L C -1.781 175.085 176.870 -0.008 0.000 1.189 209 L CA -1.662 53.162 54.840 -0.026 0.000 0.813 209 L CB 0.079 42.152 42.059 0.024 0.000 1.118 209 L HN 0.413 nan 8.230 nan 0.000 0.471 210 P HA -0.044 nan 4.420 nan 0.000 0.265 210 P C 0.797 178.128 177.300 0.052 0.000 1.187 210 P CA -0.143 62.987 63.100 0.050 0.000 0.766 210 P CB 0.527 32.290 31.700 0.105 0.000 0.820 211 V N 2.889 122.832 119.914 0.049 0.000 2.324 211 V HA -0.305 3.726 4.120 -0.148 0.000 0.250 211 V C 2.153 178.275 176.094 0.047 0.000 1.060 211 V CA 2.677 65.002 62.300 0.042 0.000 1.042 211 V CB -1.422 30.424 31.823 0.038 0.000 0.650 211 V HN 0.720 nan 8.190 nan 0.000 0.450 212 A N -1.281 121.573 122.820 0.057 0.000 2.206 212 A HA 0.123 4.354 4.320 -0.148 0.000 0.211 212 A C 1.343 178.965 177.584 0.064 0.000 1.158 212 A CA 0.232 52.302 52.037 0.055 0.000 0.761 212 A CB -0.346 18.688 19.000 0.056 0.000 0.801 212 A HN 0.522 nan 8.150 nan 0.000 0.473 213 M N 1.007 120.652 119.600 0.075 0.000 2.200 213 M HA 0.400 4.791 4.480 -0.148 0.000 0.355 213 M C 0.660 177.007 176.300 0.078 0.000 1.283 213 M CA -0.093 55.263 55.300 0.093 0.000 1.124 213 M CB 0.612 33.282 32.600 0.116 0.000 1.625 213 M HN 0.275 nan 8.290 nan 0.000 0.463 214 G N 2.618 111.464 108.800 0.077 0.000 2.569 214 G HA2 0.069 3.940 3.960 -0.148 0.000 0.249 214 G HA3 0.069 3.940 3.960 -0.148 0.000 0.249 214 G C 0.300 175.236 174.900 0.059 0.000 1.216 214 G CA -0.391 44.743 45.100 0.058 0.000 0.845 214 G HN 0.942 nan 8.290 nan 0.000 0.568 215 E N -0.017 120.208 120.200 0.042 0.000 2.085 215 E HA -0.188 4.073 4.350 -0.148 0.000 0.194 215 E C 2.116 178.735 176.600 0.032 0.000 0.994 215 E CA 1.938 58.361 56.400 0.037 0.000 0.801 215 E CB -0.108 29.606 29.700 0.024 0.000 0.743 215 E HN 0.733 nan 8.360 nan 0.000 0.453 216 E N 0.111 120.323 120.200 0.021 0.000 2.058 216 E HA -0.272 3.989 4.350 -0.148 0.000 0.194 216 E C 2.049 178.645 176.600 -0.007 0.000 0.997 216 E CA 1.445 57.845 56.400 0.001 0.000 0.801 216 E CB -0.148 29.550 29.700 -0.004 0.000 0.746 216 E HN 0.396 nan 8.360 nan 0.000 0.450 217 E N 0.222 120.438 120.200 0.027 0.000 2.106 217 E HA -0.181 4.080 4.350 -0.148 0.000 0.192 217 E C 1.977 178.651 176.600 0.124 0.000 0.984 217 E CA 0.802 57.228 56.400 0.044 0.000 0.806 217 E CB 0.146 29.930 29.700 0.141 0.000 0.750 217 E HN 0.161 nan 8.360 nan 0.000 0.458 218 K N 0.565 121.057 120.400 0.154 0.000 2.044 218 K HA -0.188 4.043 4.320 -0.148 0.000 0.210 218 K C 1.816 178.487 176.600 0.119 0.000 1.049 218 K CA 1.658 58.052 56.287 0.178 0.000 0.927 218 K CB -0.109 32.457 32.500 0.109 0.000 0.713 218 K HN 0.112 nan 8.250 nan 0.000 0.443 219 D N 0.572 120.997 120.400 0.042 0.000 2.178 219 D HA -0.152 4.400 4.640 -0.148 0.000 0.201 219 D C 1.751 178.022 176.300 -0.049 0.000 0.980 219 D CA 0.978 54.980 54.000 0.004 0.000 0.842 219 D CB -0.027 40.766 40.800 -0.012 0.000 0.948 219 D HN 0.189 nan 8.370 nan 0.000 0.472 220 K N -0.293 120.021 120.400 -0.143 0.000 2.032 220 K HA -0.170 4.061 4.320 -0.148 0.000 0.209 220 K C 2.061 178.458 176.600 -0.339 0.000 1.048 220 K CA 1.225 57.313 56.287 -0.331 0.000 0.927 220 K CB -0.206 31.951 32.500 -0.572 0.000 0.712 220 K HN 0.207 nan 8.250 nan 0.000 0.441 221 W N 0.667 121.966 121.300 -0.002 0.000 2.453 221 W HA 0.056 4.627 4.660 -0.148 0.000 0.289 221 W C 2.391 178.901 176.519 -0.015 0.000 1.215 221 W CA 0.196 57.536 57.345 -0.009 0.000 1.297 221 W CB -0.046 29.408 29.460 -0.010 0.000 1.113 221 W HN 0.027 nan 8.180 nan 0.000 0.551 222 R N 0.593 121.200 120.500 0.178 0.000 2.103 222 R HA -0.142 4.109 4.340 -0.148 0.000 0.242 222 R C 2.035 178.366 176.300 0.052 0.000 1.142 222 R CA 1.529 57.685 56.100 0.093 0.000 0.960 222 R CB -0.466 29.870 30.300 0.059 0.000 0.858 222 R HN 0.168 nan 8.270 nan 0.000 0.439 223 R N 0.535 121.047 120.500 0.021 0.000 2.285 223 R HA -0.073 4.178 4.340 -0.148 0.000 0.213 223 R C 1.603 177.903 176.300 -0.001 0.000 1.068 223 R CA 0.879 56.975 56.100 -0.006 0.000 1.004 223 R CB 0.040 30.318 30.300 -0.037 0.000 0.873 223 R HN 0.211 nan 8.270 nan 0.000 0.467 224 K N 0.169 120.586 120.400 0.029 0.000 2.418 224 K HA 0.062 4.293 4.320 -0.148 0.000 0.195 224 K C 0.162 176.777 176.600 0.026 0.000 1.035 224 K CA 0.287 56.595 56.287 0.035 0.000 1.003 224 K CB 0.565 33.125 32.500 0.099 0.000 0.793 224 K HN -0.078 nan 8.250 nan 0.000 0.494 225 V N 3.210 123.141 119.914 0.029 0.000 2.427 225 V HA 0.047 4.078 4.120 -0.148 0.000 0.268 225 V C -1.717 174.377 176.094 -0.001 0.000 1.046 225 V CA -1.261 61.048 62.300 0.015 0.000 0.970 225 V CB 1.051 32.886 31.823 0.019 0.000 1.001 225 V HN 0.017 nan 8.190 nan 0.000 0.476 226 P HA -0.114 nan 4.420 nan 0.000 0.215 226 P C 0.606 177.899 177.300 -0.012 0.000 1.153 226 P CA 0.655 63.746 63.100 -0.016 0.000 0.853 226 P CB 0.195 31.883 31.700 -0.021 0.000 0.788 227 L N -0.277 120.940 121.223 -0.010 0.000 2.375 227 L HA 0.434 4.685 4.340 -0.148 0.000 0.276 227 L C 1.106 177.971 176.870 -0.007 0.000 1.162 227 L CA 0.483 55.317 54.840 -0.010 0.000 0.991 227 L CB -1.190 40.862 42.059 -0.012 0.000 1.315 227 L HN 0.300 nan 8.230 nan 0.000 0.431 228 G N 2.634 111.430 108.800 -0.006 0.000 2.175 228 G HA2 -0.280 3.591 3.960 -0.148 0.000 0.244 228 G HA3 -0.280 3.591 3.960 -0.148 0.000 0.244 228 G C 0.588 175.488 174.900 -0.001 0.000 0.982 228 G CA -0.042 45.056 45.100 -0.004 0.000 0.641 228 G HN 0.559 nan 8.290 nan 0.000 0.527 229 R N -1.089 119.412 120.500 0.000 0.000 3.416 229 R HA -0.207 4.044 4.340 -0.148 0.000 0.263 229 R C 0.688 176.995 176.300 0.011 0.000 1.053 229 R CA 2.035 58.138 56.100 0.005 0.000 0.705 229 R CB -2.398 27.902 30.300 -0.001 0.000 1.124 229 R HN 1.335 nan 8.270 nan 0.000 0.444 230 R N -0.689 119.819 120.500 0.013 0.000 2.739 230 R HA 0.391 4.643 4.340 -0.148 0.000 0.271 230 R C -0.199 176.110 176.300 0.015 0.000 1.010 230 R CA -1.140 54.969 56.100 0.015 0.000 0.897 230 R CB 1.645 31.950 30.300 0.008 0.000 1.236 230 R HN 0.040 nan 8.270 nan 0.000 0.466 231 E N 2.094 122.304 120.200 0.017 0.000 2.374 231 E HA 0.311 4.572 4.350 -0.148 0.000 0.260 231 E C -0.467 176.130 176.600 -0.004 0.000 1.101 231 E CA -0.417 55.987 56.400 0.007 0.000 0.907 231 E CB 1.070 30.774 29.700 0.007 0.000 1.014 231 E HN 0.665 nan 8.360 nan 0.000 0.427 232 A N 2.379 125.191 122.820 -0.013 0.000 2.511 232 A HA 0.210 4.442 4.320 -0.148 0.000 0.242 232 A C 0.603 178.178 177.584 -0.015 0.000 1.069 232 A CA 0.165 52.192 52.037 -0.016 0.000 0.763 232 A CB -0.228 18.758 19.000 -0.023 0.000 1.001 232 A HN 0.728 nan 8.150 nan 0.000 0.498 233 S N 1.961 117.654 115.700 -0.012 0.000 2.593 233 S HA 0.422 4.803 4.470 -0.148 0.000 0.269 233 S C 1.324 175.917 174.600 -0.013 0.000 1.334 233 S CA -0.153 58.041 58.200 -0.010 0.000 1.015 233 S CB 1.084 64.281 63.200 -0.006 0.000 0.912 233 S HN 1.612 nan 8.310 nan 0.000 0.541 234 A N 0.702 123.515 122.820 -0.012 0.000 1.933 234 A HA -0.119 4.112 4.320 -0.148 0.000 0.218 234 A C 2.133 179.712 177.584 -0.009 0.000 1.175 234 A CA 1.685 53.714 52.037 -0.012 0.000 0.628 234 A CB -1.122 17.872 19.000 -0.010 0.000 0.814 234 A HN 1.011 nan 8.150 nan 0.000 0.444 235 E N -0.348 119.849 120.200 -0.005 0.000 2.110 235 E HA -0.266 3.995 4.350 -0.148 0.000 0.193 235 E C 2.137 178.735 176.600 -0.002 0.000 0.988 235 E CA 1.422 57.822 56.400 -0.001 0.000 0.804 235 E CB -0.146 29.555 29.700 0.001 0.000 0.745 235 E HN 0.782 nan 8.360 nan 0.000 0.458 236 Q N -0.133 119.664 119.800 -0.007 0.000 2.124 236 Q HA -0.162 4.089 4.340 -0.148 0.000 0.202 236 Q C 2.211 178.205 176.000 -0.009 0.000 0.977 236 Q CA 1.131 56.928 55.803 -0.009 0.000 0.850 236 Q CB 0.038 28.768 28.738 -0.013 0.000 0.901 236 Q HN 0.368 nan 8.270 nan 0.000 0.429 237 I N 0.509 121.072 120.570 -0.012 0.000 2.202 237 I HA -0.199 3.883 4.170 -0.148 0.000 0.242 237 I C 2.339 178.452 176.117 -0.006 0.000 1.091 237 I CA 1.260 62.552 61.300 -0.013 0.000 1.368 237 I CB -1.585 36.402 38.000 -0.022 0.000 1.058 237 I HN 0.118 nan 8.210 nan 0.000 0.410 238 A N 0.649 123.465 122.820 -0.005 0.000 1.940 238 A HA -0.229 4.003 4.320 -0.148 0.000 0.219 238 A C 1.990 179.581 177.584 0.010 0.000 1.176 238 A CA 1.899 53.934 52.037 -0.003 0.000 0.631 238 A CB -0.643 18.355 19.000 -0.004 0.000 0.814 238 A HN 0.354 nan 8.150 nan 0.000 0.446 239 D N 0.038 120.447 120.400 0.016 0.000 2.158 239 D HA -0.114 4.437 4.640 -0.148 0.000 0.197 239 D C 2.169 178.510 176.300 0.068 0.000 0.995 239 D CA 1.601 55.621 54.000 0.033 0.000 0.846 239 D CB -0.300 40.509 40.800 0.015 0.000 0.941 239 D HN 0.460 nan 8.370 nan 0.000 0.456 240 A N 0.301 123.156 122.820 0.057 0.000 1.930 240 A HA -0.059 4.172 4.320 -0.148 0.000 0.215 240 A C 2.526 180.183 177.584 0.123 0.000 1.176 240 A CA 0.757 52.858 52.037 0.107 0.000 0.632 240 A CB -0.507 18.529 19.000 0.060 0.000 0.819 240 A HN 0.126 nan 8.150 nan 0.000 0.445 241 V N 0.072 120.014 119.914 0.047 0.000 2.287 241 V HA -0.277 3.755 4.120 -0.148 0.000 0.248 241 V C 2.371 178.462 176.094 -0.005 0.000 1.053 241 V CA 2.128 64.429 62.300 0.001 0.000 1.027 241 V CB -0.752 31.050 31.823 -0.035 0.000 0.646 241 V HN 0.500 nan 8.190 nan 0.000 0.447 242 I N -0.604 119.977 120.570 0.019 0.000 2.226 242 I HA -0.224 3.857 4.170 -0.148 0.000 0.245 242 I C 2.157 178.317 176.117 0.071 0.000 1.100 242 I CA 1.497 62.811 61.300 0.022 0.000 1.374 242 I CB -0.749 37.275 38.000 0.039 0.000 1.057 242 I HN 0.346 nan 8.210 nan 0.000 0.413 243 F N 0.979 120.923 119.950 -0.010 0.000 2.069 243 F HA -0.241 4.282 4.527 -0.007 0.000 0.298 243 F C 2.226 178.028 175.800 0.002 0.000 1.113 243 F CA 1.793 59.794 58.000 0.001 0.000 1.214 243 F CB -0.648 38.351 39.000 -0.001 0.000 0.978 243 F HN -0.040 nan 8.300 nan 0.000 0.474 244 L N 0.169 121.253 121.223 -0.231 0.000 2.131 244 L HA -0.168 4.083 4.340 -0.148 0.000 0.210 244 L C 2.452 179.170 176.870 -0.252 0.000 1.092 244 L CA 1.255 55.894 54.840 -0.335 0.000 0.759 244 L CB -0.778 41.209 42.059 -0.121 0.000 0.903 244 L HN 0.318 nan 8.230 nan 0.000 0.435 245 V N -3.796 116.023 119.914 -0.158 0.000 3.129 245 V HA 0.025 4.056 4.120 -0.148 0.000 0.259 245 V C 1.470 177.534 176.094 -0.051 0.000 1.116 245 V CA 0.435 62.676 62.300 -0.097 0.000 1.127 245 V CB -0.655 31.101 31.823 -0.112 0.000 0.742 245 V HN 0.409 nan 8.190 nan 0.000 0.474 246 S N 0.767 116.410 115.700 -0.094 0.000 2.624 246 S HA 0.510 4.891 4.470 -0.148 0.000 0.263 246 S C 1.476 176.032 174.600 -0.073 0.000 1.287 246 S CA 0.170 58.346 58.200 -0.041 0.000 0.990 246 S CB 0.946 64.139 63.200 -0.012 0.000 0.950 246 S HN 0.641 nan 8.310 nan 0.000 0.561 247 G N 0.441 109.229 108.800 -0.020 0.000 2.498 247 G HA2 -0.088 3.783 3.960 -0.148 0.000 0.219 247 G HA3 -0.088 3.783 3.960 -0.148 0.000 0.219 247 G C 1.196 176.085 174.900 -0.018 0.000 1.119 247 G CA 0.578 45.670 45.100 -0.013 0.000 0.766 247 G HN 0.713 nan 8.290 nan 0.000 0.552 248 S N 0.149 115.836 115.700 -0.022 0.000 2.555 248 S HA 0.244 4.625 4.470 -0.148 0.000 0.230 248 S C 1.835 176.388 174.600 -0.079 0.000 0.978 248 S CA 0.635 58.859 58.200 0.039 0.000 0.934 248 S CB 0.159 63.485 63.200 0.210 0.000 0.766 248 S HN 0.547 nan 8.310 nan 0.000 0.533 249 A N 1.197 123.838 122.820 -0.297 0.000 2.606 249 A HA 0.200 4.432 4.320 -0.148 0.000 0.290 249 A C 1.616 179.118 177.584 -0.136 0.000 1.174 249 A CA -0.421 51.389 52.037 -0.379 0.000 0.958 249 A CB -0.122 18.389 19.000 -0.815 0.000 1.194 249 A HN 0.495 nan 8.150 nan 0.000 0.526 250 Q N -1.286 118.491 119.800 -0.038 0.000 2.364 250 Q HA -0.173 4.078 4.340 -0.148 0.000 0.209 250 Q C 0.995 177.046 176.000 0.085 0.000 0.977 250 Q CA 1.539 57.353 55.803 0.017 0.000 0.885 250 Q CB -0.410 28.352 28.738 0.039 0.000 0.941 250 Q HN 0.666 nan 8.270 nan 0.000 0.464 251 Y N 0.744 121.027 120.300 -0.028 0.000 2.458 251 Y HA 0.379 4.835 4.550 -0.155 0.000 0.256 251 Y C 0.169 176.064 175.900 -0.009 0.000 1.159 251 Y CA -0.685 57.410 58.100 -0.009 0.000 1.261 251 Y CB 0.723 39.186 38.460 0.005 0.000 1.119 251 Y HN -0.034 nan 8.280 nan 0.000 0.524 252 I N 1.042 121.618 120.570 0.011 0.000 2.312 252 I HA 0.236 4.317 4.170 -0.148 0.000 0.291 252 I C 0.099 176.168 176.117 -0.079 0.000 1.031 252 I CA -0.011 61.274 61.300 -0.025 0.000 1.293 252 I CB 1.126 39.121 38.000 -0.007 0.000 1.403 252 I HN -0.070 nan 8.210 nan 0.000 0.484 253 T N 3.578 118.076 114.554 -0.092 0.000 2.923 253 T HA 0.538 4.799 4.350 -0.148 0.000 0.311 253 T C 0.412 175.078 174.700 -0.056 0.000 1.183 253 T CA 0.309 62.363 62.100 -0.077 0.000 1.020 253 T CB 1.502 70.316 68.868 -0.090 0.000 1.165 253 T HN 0.942 nan 8.240 nan 0.000 0.482 254 G N 2.338 111.114 108.800 -0.040 0.000 2.148 254 G HA2 -0.211 3.660 3.960 -0.148 0.000 0.254 254 G HA3 -0.211 3.660 3.960 -0.148 0.000 0.254 254 G C 0.141 175.031 174.900 -0.017 0.000 0.981 254 G CA 0.438 45.522 45.100 -0.027 0.000 0.670 254 G HN 0.955 nan 8.290 nan 0.000 0.528 255 S N -0.270 115.422 115.700 -0.013 0.000 2.541 255 S HA 0.718 5.099 4.470 -0.148 0.000 0.283 255 S C 0.226 174.826 174.600 0.000 0.000 1.196 255 S CA -0.387 57.815 58.200 0.005 0.000 1.062 255 S CB 1.481 64.698 63.200 0.030 0.000 1.009 255 S HN 0.369 nan 8.310 nan 0.000 0.502 256 I N 3.390 123.960 120.570 -0.001 0.000 2.382 256 I HA 0.367 4.448 4.170 -0.148 0.000 0.285 256 I C -0.699 175.419 176.117 0.002 0.000 1.007 256 I CA -0.313 60.981 61.300 -0.010 0.000 1.142 256 I CB 0.969 38.950 38.000 -0.031 0.000 1.289 256 I HN 0.449 nan 8.210 nan 0.000 0.453 257 I N 6.755 127.334 120.570 0.015 0.000 2.312 257 I HA 0.207 4.289 4.170 -0.148 0.000 0.291 257 I C 0.322 176.439 176.117 -0.000 0.000 1.031 257 I CA -0.613 60.701 61.300 0.022 0.000 1.293 257 I CB 0.462 38.498 38.000 0.058 0.000 1.403 257 I HN 0.450 nan 8.210 nan 0.000 0.484 258 K N 5.290 125.685 120.400 -0.009 0.000 2.412 258 K HA 0.276 4.507 4.320 -0.148 0.000 0.281 258 K C -0.517 176.072 176.600 -0.019 0.000 1.027 258 K CA -0.167 56.108 56.287 -0.019 0.000 0.989 258 K CB 1.186 33.674 32.500 -0.020 0.000 0.935 258 K HN 0.371 nan 8.250 nan 0.000 0.475 259 V N 4.228 124.129 119.914 -0.023 0.000 2.313 259 V HA 0.044 4.075 4.120 -0.148 0.000 0.262 259 V C -0.254 175.824 176.094 -0.026 0.000 1.011 259 V CA -0.430 61.856 62.300 -0.023 0.000 0.858 259 V CB 0.341 32.152 31.823 -0.020 0.000 1.104 259 V HN 0.901 nan 8.190 nan 0.000 0.456 260 D N 1.283 121.669 120.400 -0.024 0.000 2.539 260 D HA 0.152 4.703 4.640 -0.148 0.000 0.232 260 D C 1.362 177.652 176.300 -0.017 0.000 1.256 260 D CA 0.408 54.394 54.000 -0.023 0.000 0.810 260 D CB 0.659 41.444 40.800 -0.025 0.000 1.090 260 D HN 0.580 nan 8.370 nan 0.000 0.519 261 G N 0.556 109.346 108.800 -0.017 0.000 2.233 261 G HA2 -0.106 3.765 3.960 -0.148 0.000 0.270 261 G HA3 -0.106 3.765 3.960 -0.148 0.000 0.270 261 G C 1.277 176.170 174.900 -0.013 0.000 1.011 261 G CA 0.827 45.919 45.100 -0.014 0.000 0.762 261 G HN 1.458 nan 8.290 nan 0.000 0.511 262 G N -1.748 107.044 108.800 -0.014 0.000 2.176 262 G HA2 -0.170 3.701 3.960 -0.148 0.000 0.253 262 G HA3 -0.170 3.701 3.960 -0.148 0.000 0.253 262 G C 1.193 176.086 174.900 -0.012 0.000 0.979 262 G CA 1.075 46.167 45.100 -0.013 0.000 0.641 262 G HN 1.594 nan 8.290 nan 0.000 0.530 263 L N 2.190 123.408 121.223 -0.008 0.000 2.043 263 L HA -0.056 4.195 4.340 -0.148 0.000 0.212 263 L C 2.923 179.793 176.870 -0.000 0.000 1.075 263 L CA 3.460 58.299 54.840 -0.002 0.000 0.752 263 L CB -0.598 41.463 42.059 0.003 0.000 0.891 263 L HN 0.834 nan 8.230 nan 0.000 0.432 264 S N -1.556 114.141 115.700 -0.003 0.000 2.507 264 S HA -0.105 4.276 4.470 -0.148 0.000 0.235 264 S C 1.776 176.381 174.600 0.009 0.000 0.988 264 S CA 1.110 59.312 58.200 0.002 0.000 0.944 264 S CB -0.761 62.436 63.200 -0.005 0.000 0.762 264 S HN 0.541 nan 8.310 nan 0.000 0.526 265 L N 1.259 122.484 121.223 0.003 0.000 2.558 265 L HA 0.264 4.515 4.340 -0.148 0.000 0.225 265 L C 0.020 176.888 176.870 -0.002 0.000 1.128 265 L CA -0.154 54.691 54.840 0.008 0.000 0.868 265 L CB -0.026 42.034 42.059 0.002 0.000 1.006 265 L HN 0.170 nan 8.230 nan 0.000 0.454 266 V N 0.892 120.791 119.914 -0.024 0.000 2.432 266 V HA 0.043 4.074 4.120 -0.148 0.000 0.271 266 V C 0.273 176.334 176.094 -0.056 0.000 1.046 266 V CA -0.742 61.502 62.300 -0.094 0.000 0.945 266 V CB 0.218 31.987 31.823 -0.091 0.000 0.992 266 V HN 0.370 nan 8.190 nan 0.000 0.471 267 H N 3.628 122.714 119.070 0.026 0.000 2.639 267 H HA 0.696 5.163 4.556 -0.147 0.000 0.373 267 H C 0.522 175.869 175.328 0.032 0.000 1.372 267 H CA -0.040 56.025 56.048 0.028 0.000 1.448 267 H CB 0.242 30.017 29.762 0.022 0.000 1.544 267 H HN 0.731 nan 8.280 nan 0.000 0.615 268 A N 0.000 122.989 122.820 0.281 0.000 2.254 268 A HA 0.000 4.231 4.320 -0.148 0.000 0.244 268 A CA 0.000 52.154 52.037 0.194 0.000 0.836 268 A CB 0.000 19.078 19.000 0.129 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486