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 3bmn_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKXXXXXXXS 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 0.000 176.541 176.600 -0.099 0.000 1.382 2 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 2.689 125.431 122.820 -0.129 0.000 2.445 3 A HA 0.540 4.860 4.320 -0.000 0.000 0.242 3 A C -1.934 175.513 177.584 -0.229 0.000 1.075 3 A CA -0.861 51.054 52.037 -0.203 0.000 0.777 3 A CB -0.313 18.555 19.000 -0.220 0.000 1.013 3 A HN 0.528 nan 8.150 nan 0.000 0.493 4 P HA 0.427 nan 4.420 nan 0.000 0.274 4 P C -0.677 176.515 177.300 -0.180 0.000 1.246 4 P CA -0.070 62.862 63.100 -0.280 0.000 0.795 4 P CB 1.163 32.582 31.700 -0.469 0.000 1.006 5 A N 0.586 123.397 122.820 -0.015 0.000 2.355 5 A HA 0.727 5.047 4.320 -0.000 0.000 0.317 5 A C -0.754 176.939 177.584 0.182 0.000 1.094 5 A CA -0.669 51.386 52.037 0.030 0.000 0.764 5 A CB 1.319 20.316 19.000 -0.005 0.000 1.230 5 A HN 0.608 nan 8.150 nan 0.000 0.448 6 A N 1.358 124.274 122.820 0.160 0.000 2.374 6 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 6 A C -0.805 176.842 177.584 0.105 0.000 1.094 6 A CA -0.496 51.594 52.037 0.089 0.000 0.765 6 A CB 1.324 20.268 19.000 -0.092 0.000 1.268 6 A HN 1.146 nan 8.150 nan 0.000 0.438 7 V N 2.165 122.136 119.914 0.096 0.000 2.394 7 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 7 V C -0.327 175.795 176.094 0.047 0.000 1.031 7 V CA -0.366 61.992 62.300 0.097 0.000 0.881 7 V CB 1.230 33.117 31.823 0.107 0.000 0.982 7 V HN 0.609 nan 8.190 nan 0.000 0.451 8 V N 4.284 124.240 119.914 0.070 0.000 2.448 8 V HA 0.480 4.599 4.120 -0.000 0.000 0.295 8 V C 0.442 176.607 176.094 0.119 0.000 1.025 8 V CA -0.545 61.789 62.300 0.056 0.000 0.859 8 V CB 2.079 33.927 31.823 0.042 0.000 0.988 8 V HN 1.002 nan 8.190 nan 0.000 0.431 9 T N 0.674 115.292 114.554 0.106 0.000 2.913 9 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 9 T C 0.917 175.773 174.700 0.259 0.000 1.008 9 T CA 0.222 62.455 62.100 0.221 0.000 1.067 9 T CB 1.362 70.260 68.868 0.050 0.000 0.996 9 T HN 1.896 nan 8.240 nan 0.000 0.513 10 G N 0.775 109.818 108.800 0.405 0.000 2.369 10 G HA2 0.037 3.997 3.960 -0.000 0.000 0.286 10 G HA3 0.037 3.997 3.960 -0.000 0.000 0.286 10 G C 0.602 175.578 174.900 0.127 0.000 0.938 10 G CA -0.003 45.217 45.100 0.199 0.000 1.271 10 G HN 1.539 nan 8.290 nan 0.000 0.488 11 A N -0.425 122.466 122.820 0.119 0.000 2.430 11 A HA 0.741 5.061 4.320 -0.000 0.000 0.243 11 A C 2.221 179.835 177.584 0.049 0.000 1.254 11 A CA 1.158 53.243 52.037 0.080 0.000 0.914 11 A CB 0.087 19.141 19.000 0.090 0.000 0.998 11 A HN 1.729 nan 8.150 nan 0.000 0.515 12 A N 0.008 122.856 122.820 0.046 0.000 2.014 12 A HA 0.197 4.516 4.320 -0.000 0.000 0.218 12 A C 1.091 178.669 177.584 -0.010 0.000 1.163 12 A CA 1.101 53.139 52.037 0.000 0.000 0.652 12 A CB 0.060 19.044 19.000 -0.026 0.000 0.808 12 A HN 0.427 nan 8.150 nan 0.000 0.449 13 K N -2.925 117.479 120.400 0.007 0.000 2.469 13 K HA 0.564 4.884 4.320 -0.000 0.000 0.268 13 K C 0.159 176.760 176.600 0.001 0.000 1.027 13 K CA -0.977 55.309 56.287 -0.002 0.000 0.893 13 K CB 1.707 34.207 32.500 0.000 0.000 1.460 13 K HN 0.215 nan 8.250 nan 0.000 0.449 14 R N -0.219 120.277 120.500 -0.008 0.000 3.587 14 R HA -0.334 4.006 4.340 -0.000 0.000 0.556 14 R C 1.517 177.810 176.300 -0.012 0.000 0.241 14 R CA 1.994 58.086 56.100 -0.014 0.000 1.724 14 R CB -1.489 28.800 30.300 -0.019 0.000 0.885 14 R HN 0.580 nan 8.270 nan 0.000 0.613 15 I N 0.302 120.862 120.570 -0.016 0.000 2.353 15 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 15 I C 2.516 178.629 176.117 -0.006 0.000 1.119 15 I CA 1.601 62.891 61.300 -0.018 0.000 1.417 15 I CB -0.506 37.476 38.000 -0.030 0.000 1.078 15 I HN 0.717 nan 8.210 nan 0.000 0.421 16 G N 0.542 109.346 108.800 0.007 0.000 2.418 16 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 16 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 16 G C 1.772 176.682 174.900 0.016 0.000 1.158 16 G CA 0.585 45.697 45.100 0.020 0.000 0.771 16 G HN 0.260 nan 8.290 nan 0.000 0.545 17 R N 0.557 121.064 120.500 0.011 0.000 2.073 17 R HA -0.007 4.333 4.340 -0.000 0.000 0.234 17 R C 2.891 179.190 176.300 -0.000 0.000 1.134 17 R CA 1.545 57.647 56.100 0.004 0.000 0.952 17 R CB -0.465 29.832 30.300 -0.004 0.000 0.850 17 R HN 0.271 nan 8.270 nan 0.000 0.433 18 A N 1.251 124.069 122.820 -0.003 0.000 1.883 18 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 18 A C 2.191 179.773 177.584 -0.003 0.000 1.186 18 A CA 1.670 53.706 52.037 -0.003 0.000 0.624 18 A CB -0.591 18.404 19.000 -0.008 0.000 0.822 18 A HN 0.389 nan 8.150 nan 0.000 0.444 19 I N -0.302 120.263 120.570 -0.008 0.000 2.127 19 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 19 I C 3.024 179.130 176.117 -0.019 0.000 1.075 19 I CA 1.251 62.539 61.300 -0.020 0.000 1.334 19 I CB -0.452 37.532 38.000 -0.027 0.000 1.040 19 I HN 0.370 nan 8.210 nan 0.000 0.405 20 A N 0.461 123.279 122.820 -0.003 0.000 1.883 20 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 20 A C 2.436 180.044 177.584 0.041 0.000 1.186 20 A CA 2.038 54.083 52.037 0.014 0.000 0.624 20 A CB -1.114 17.901 19.000 0.024 0.000 0.822 20 A HN 0.248 nan 8.150 nan 0.000 0.444 21 V N 0.184 120.114 119.914 0.027 0.000 2.287 21 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 21 V C 2.585 178.729 176.094 0.083 0.000 1.053 21 V CA 2.597 64.925 62.300 0.047 0.000 1.027 21 V CB -0.666 31.169 31.823 0.020 0.000 0.646 21 V HN 0.668 nan 8.190 nan 0.000 0.447 22 K N -0.084 120.343 120.400 0.045 0.000 2.103 22 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 22 K C 1.935 178.562 176.600 0.045 0.000 1.052 22 K CA 1.260 57.571 56.287 0.040 0.000 0.945 22 K CB -0.314 32.196 32.500 0.016 0.000 0.722 22 K HN 0.388 nan 8.250 nan 0.000 0.443 23 L N -0.024 121.207 121.223 0.013 0.000 2.056 23 L HA -0.188 4.151 4.340 -0.000 0.000 0.207 23 L C 2.644 179.604 176.870 0.149 0.000 1.078 23 L CA 1.445 56.269 54.840 -0.026 0.000 0.749 23 L CB -0.558 41.367 42.059 -0.223 0.000 0.901 23 L HN 0.453 nan 8.230 nan 0.000 0.433 24 H N 0.413 119.512 119.070 0.049 0.000 2.293 24 H HA -0.193 4.363 4.556 -0.001 0.000 0.300 24 H C 2.114 177.473 175.328 0.051 0.000 1.082 24 H CA 1.935 58.015 56.048 0.053 0.000 1.308 24 H CB 0.135 29.911 29.762 0.022 0.000 1.375 24 H HN 0.413 nan 8.280 nan 0.000 0.495 25 Q N -0.288 119.584 119.800 0.120 0.000 2.248 25 Q HA -0.132 4.208 4.340 -0.000 0.000 0.208 25 Q C 2.048 178.056 176.000 0.014 0.000 0.984 25 Q CA 2.034 57.869 55.803 0.053 0.000 0.875 25 Q CB -0.085 28.696 28.738 0.071 0.000 0.910 25 Q HN 0.576 nan 8.270 nan 0.000 0.433 26 T N -4.305 110.282 114.554 0.056 0.000 3.107 26 T HA 0.320 4.670 4.350 -0.000 0.000 0.249 26 T C 1.168 175.876 174.700 0.013 0.000 1.096 26 T CA 0.471 62.613 62.100 0.069 0.000 1.012 26 T CB 0.732 69.689 68.868 0.150 0.000 0.977 26 T HN 0.418 nan 8.240 nan 0.000 0.527 27 G N 0.026 108.791 108.800 -0.059 0.000 2.184 27 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.206 27 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.206 27 G C -0.241 174.518 174.900 -0.236 0.000 0.995 27 G CA -0.473 44.516 45.100 -0.184 0.000 0.651 27 G HN 0.552 nan 8.290 nan 0.000 0.511 28 Y N 1.352 121.543 120.300 -0.181 0.000 2.336 28 Y HA 0.569 5.119 4.550 -0.000 0.000 0.331 28 Y C 1.497 177.261 175.900 -0.226 0.000 1.211 28 Y CA -0.217 57.781 58.100 -0.171 0.000 1.346 28 Y CB 0.569 38.971 38.460 -0.097 0.000 1.271 28 Y HN 0.103 nan 8.280 nan 0.000 0.538 29 R N 1.555 121.930 120.500 -0.208 0.000 2.357 29 R HA 0.489 4.828 4.340 -0.000 0.000 0.296 29 R C -1.073 175.049 176.300 -0.297 0.000 1.052 29 R CA -0.746 55.066 56.100 -0.481 0.000 0.988 29 R CB 1.358 30.891 30.300 -1.278 0.000 1.025 29 R HN 0.450 nan 8.270 nan 0.000 0.469 30 V N 4.172 124.055 119.914 -0.053 0.000 2.555 30 V HA 0.345 4.465 4.120 -0.000 0.000 0.302 30 V C -0.638 175.649 176.094 0.322 0.000 1.038 30 V CA -0.754 61.630 62.300 0.139 0.000 0.887 30 V CB 2.068 33.967 31.823 0.127 0.000 0.991 30 V HN 0.463 nan 8.190 nan 0.000 0.434 31 V N 8.228 128.329 119.914 0.312 0.000 2.364 31 V HA 0.427 4.546 4.120 -0.000 0.000 0.272 31 V C 0.208 176.418 176.094 0.193 0.000 1.036 31 V CA -0.235 62.225 62.300 0.267 0.000 0.880 31 V CB 1.300 33.255 31.823 0.220 0.000 0.991 31 V HN 0.723 nan 8.190 nan 0.000 0.460 32 I N 5.864 126.542 120.570 0.180 0.000 2.282 32 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 32 I C 0.573 176.818 176.117 0.213 0.000 1.090 32 I CA -0.153 61.245 61.300 0.163 0.000 1.231 32 I CB 0.080 38.152 38.000 0.120 0.000 1.434 32 I HN 0.672 nan 8.210 nan 0.000 0.487 33 H N 7.912 127.058 119.070 0.127 0.000 2.629 33 H HA 0.286 4.842 4.556 -0.000 0.000 0.357 33 H C -1.436 174.003 175.328 0.186 0.000 1.121 33 H CA -0.019 56.095 56.048 0.110 0.000 1.406 33 H CB 1.223 31.015 29.762 0.051 0.000 1.456 33 H HN 0.571 nan 8.280 nan 0.000 0.579 34 Y N 1.957 121.722 120.300 -0.891 0.000 2.670 34 Y HA 0.248 4.798 4.550 -0.000 0.000 0.334 34 Y C -0.040 175.546 175.900 -0.523 0.000 1.185 34 Y CA -0.865 56.896 58.100 -0.565 0.000 1.053 34 Y CB 1.062 39.400 38.460 -0.204 0.000 1.298 34 Y HN 0.710 nan 8.280 nan 0.000 0.459 35 H N 0.157 119.104 119.070 -0.205 0.000 2.302 35 H HA 0.275 4.831 4.556 -0.000 0.000 0.252 35 H C -0.017 175.365 175.328 0.089 0.000 1.017 35 H CA 0.436 56.397 56.048 -0.144 0.000 1.404 35 H CB 0.633 30.397 29.762 0.004 0.000 1.394 35 H HN 0.718 nan 8.280 nan 0.000 0.560 36 N N 0.378 119.045 118.700 -0.054 0.000 2.322 36 N HA 0.034 4.774 4.740 -0.000 0.000 0.181 36 N C 0.183 175.734 175.510 0.067 0.000 1.088 36 N CA 0.216 53.220 53.050 -0.077 0.000 0.885 36 N CB 0.715 39.088 38.487 -0.191 0.000 1.013 36 N HN 0.028 nan 8.380 nan 0.000 0.472 37 S N 1.220 116.990 115.700 0.116 0.000 3.697 37 S HA 0.316 4.786 4.470 -0.000 0.000 0.207 37 S C 1.432 175.770 174.600 -0.436 0.000 1.459 37 S CA -0.298 57.852 58.200 -0.084 0.000 1.122 37 S CB 0.049 63.229 63.200 -0.032 0.000 1.311 37 S HN 0.336 nan 8.310 nan 0.000 0.487 38 A N 2.112 124.619 122.820 -0.522 0.000 1.883 38 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 38 A C 1.998 179.299 177.584 -0.472 0.000 1.186 38 A CA 1.367 52.925 52.037 -0.799 0.000 0.624 38 A CB -0.339 18.499 19.000 -0.270 0.000 0.822 38 A HN 0.618 nan 8.150 nan 0.000 0.444 39 E N -0.323 119.720 120.200 -0.261 0.000 2.106 39 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 39 E C 2.242 178.743 176.600 -0.165 0.000 0.984 39 E CA 0.882 57.180 56.400 -0.169 0.000 0.806 39 E CB -0.269 29.367 29.700 -0.107 0.000 0.750 39 E HN 0.623 nan 8.360 nan 0.000 0.458 40 A N 1.499 124.213 122.820 -0.176 0.000 1.929 40 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 40 A C 2.378 179.869 177.584 -0.155 0.000 1.176 40 A CA 1.306 53.262 52.037 -0.134 0.000 0.628 40 A CB -0.492 18.447 19.000 -0.101 0.000 0.816 40 A HN 0.270 nan 8.150 nan 0.000 0.444 41 A N 0.200 122.864 122.820 -0.260 0.000 1.858 41 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 41 A C 2.372 179.868 177.584 -0.147 0.000 1.190 41 A CA 2.499 54.402 52.037 -0.224 0.000 0.617 41 A CB -1.375 17.363 19.000 -0.437 0.000 0.827 41 A HN 1.152 nan 8.150 nan 0.000 0.443 42 V N -1.947 117.857 119.914 -0.182 0.000 2.343 42 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 42 V C 2.423 178.474 176.094 -0.073 0.000 1.051 42 V CA 2.704 64.944 62.300 -0.100 0.000 1.036 42 V CB -1.313 30.453 31.823 -0.094 0.000 0.654 42 V HN 0.570 nan 8.190 nan 0.000 0.451 43 S N 0.660 116.309 115.700 -0.084 0.000 2.382 43 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 43 S C 1.934 176.500 174.600 -0.057 0.000 1.027 43 S CA 1.857 60.020 58.200 -0.062 0.000 0.991 43 S CB -0.571 62.592 63.200 -0.063 0.000 0.823 43 S HN 0.651 nan 8.310 nan 0.000 0.469 44 L N 1.886 123.072 121.223 -0.063 0.000 2.056 44 L HA 0.277 4.617 4.340 -0.000 0.000 0.207 44 L C 2.528 179.360 176.870 -0.063 0.000 1.078 44 L CA 2.016 56.820 54.840 -0.059 0.000 0.749 44 L CB -1.280 40.748 42.059 -0.052 0.000 0.901 44 L HN 0.318 nan 8.230 nan 0.000 0.433 45 A N -0.812 121.982 122.820 -0.043 0.000 2.019 45 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 45 A C 1.985 179.551 177.584 -0.029 0.000 1.164 45 A CA 1.683 53.705 52.037 -0.025 0.000 0.644 45 A CB -0.875 18.132 19.000 0.013 0.000 0.805 45 A HN 0.632 nan 8.150 nan 0.000 0.449 46 D N -0.312 120.069 120.400 -0.031 0.000 2.091 46 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 46 D C 1.824 178.105 176.300 -0.032 0.000 0.980 46 D CA 1.625 55.611 54.000 -0.023 0.000 0.831 46 D CB -0.309 40.477 40.800 -0.024 0.000 0.987 46 D HN 0.544 nan 8.370 nan 0.000 0.460 47 E N -0.332 119.840 120.200 -0.046 0.000 2.097 47 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 47 E C 2.305 178.857 176.600 -0.081 0.000 1.000 47 E CA 0.906 57.275 56.400 -0.052 0.000 0.804 47 E CB -0.102 29.564 29.700 -0.057 0.000 0.740 47 E HN 0.406 nan 8.360 nan 0.000 0.454 48 L N 0.724 121.853 121.223 -0.156 0.000 2.131 48 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 48 L C 2.079 178.875 176.870 -0.124 0.000 1.087 48 L CA 0.512 55.147 54.840 -0.340 0.000 0.767 48 L CB -0.386 41.287 42.059 -0.643 0.000 0.917 48 L HN 0.119 nan 8.230 nan 0.000 0.441 49 N N 0.490 119.168 118.700 -0.036 0.000 2.216 49 N HA -0.121 4.618 4.740 -0.000 0.000 0.183 49 N C 1.732 177.268 175.510 0.043 0.000 1.017 49 N CA 0.936 54.011 53.050 0.041 0.000 0.861 49 N CB -0.011 38.502 38.487 0.043 0.000 0.986 49 N HN 0.306 nan 8.380 nan 0.000 0.428 50 K N 0.808 121.220 120.400 0.020 0.000 2.103 50 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 50 K C 1.707 178.330 176.600 0.039 0.000 1.048 50 K CA 1.027 57.328 56.287 0.023 0.000 0.930 50 K CB -0.014 32.492 32.500 0.009 0.000 0.716 50 K HN 0.121 nan 8.250 nan 0.000 0.444 51 E N 0.566 120.799 120.200 0.056 0.000 2.107 51 E HA -0.033 4.316 4.350 -0.000 0.000 0.191 51 E C 0.003 176.668 176.600 0.109 0.000 0.982 51 E CA 0.986 57.441 56.400 0.092 0.000 0.809 51 E CB 0.344 30.131 29.700 0.144 0.000 0.756 51 E HN -0.007 nan 8.360 nan 0.000 0.459 52 R N -0.233 120.351 120.500 0.140 0.000 2.549 52 R HA 0.196 4.536 4.340 -0.000 0.000 0.291 52 R C -1.233 175.136 176.300 0.114 0.000 1.164 52 R CA -0.031 56.136 56.100 0.112 0.000 0.973 52 R CB 1.296 31.658 30.300 0.103 0.000 1.210 52 R HN 0.144 nan 8.270 nan 0.000 0.422 53 S N 3.390 119.136 115.700 0.076 0.000 2.558 53 S HA 0.041 4.511 4.470 -0.000 0.000 0.288 53 S C 0.344 175.003 174.600 0.099 0.000 1.318 53 S CA -0.107 58.139 58.200 0.076 0.000 1.056 53 S CB 0.492 63.725 63.200 0.054 0.000 0.853 53 S HN 0.791 nan 8.310 nan 0.000 0.505 54 N N 0.486 119.259 118.700 0.122 0.000 2.758 54 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 54 N C 0.567 176.238 175.510 0.269 0.000 1.076 54 N CA 1.380 54.537 53.050 0.178 0.000 0.696 54 N CB -2.045 36.529 38.487 0.145 0.000 0.979 54 N HN 1.058 nan 8.380 nan 0.000 0.550 55 T N -4.802 109.895 114.554 0.239 0.000 3.004 55 T HA 0.587 4.937 4.350 -0.000 0.000 0.266 55 T C 0.399 175.233 174.700 0.224 0.000 0.986 55 T CA 0.487 62.684 62.100 0.163 0.000 0.902 55 T CB 0.831 69.804 68.868 0.176 0.000 1.118 55 T HN 0.465 nan 8.240 nan 0.000 0.522 56 A N 1.438 124.435 122.820 0.294 0.000 2.393 56 A HA 0.845 5.165 4.320 -0.000 0.000 0.306 56 A C -0.609 177.129 177.584 0.258 0.000 1.050 56 A CA -0.705 51.490 52.037 0.263 0.000 0.724 56 A CB 1.905 20.944 19.000 0.065 0.000 1.248 56 A HN 1.041 nan 8.150 nan 0.000 0.424 57 V N -0.280 119.785 119.914 0.252 0.000 3.114 57 V HA 0.896 5.016 4.120 -0.000 0.000 0.308 57 V C -0.689 175.482 176.094 0.128 0.000 1.168 57 V CA -0.798 61.578 62.300 0.126 0.000 1.015 57 V CB 1.290 33.115 31.823 0.004 0.000 1.050 57 V HN 0.770 nan 8.190 nan 0.000 0.433 58 V N 1.510 121.490 119.914 0.109 0.000 2.732 58 V HA 0.801 4.921 4.120 -0.000 0.000 0.310 58 V C 0.030 176.216 176.094 0.154 0.000 1.053 58 V CA 0.145 62.541 62.300 0.160 0.000 0.957 58 V CB 1.649 33.573 31.823 0.169 0.000 1.018 58 V HN 1.570 nan 8.190 nan 0.000 0.452 59 C N 3.281 122.686 119.300 0.176 0.000 2.817 59 C HA 0.533 4.993 4.460 -0.000 0.000 0.385 59 C C -0.886 174.070 174.990 -0.056 0.000 1.050 59 C CA -0.815 58.258 59.018 0.092 0.000 1.245 59 C CB 1.117 28.919 27.740 0.103 0.000 1.706 59 C HN 0.863 nan 8.230 nan 0.000 0.488 60 Q N 2.507 122.163 119.800 -0.239 0.000 2.261 60 Q HA 0.717 5.056 4.340 -0.000 0.000 0.252 60 Q C -0.350 175.563 176.000 -0.145 0.000 0.915 60 Q CA 0.474 55.920 55.803 -0.595 0.000 0.915 60 Q CB 1.831 30.184 28.738 -0.641 0.000 1.204 60 Q HN 1.530 nan 8.270 nan 0.000 0.421 61 A N 3.555 126.359 122.820 -0.026 0.000 2.547 61 A HA 0.259 4.579 4.320 -0.000 0.000 0.298 61 A C -1.510 176.176 177.584 0.169 0.000 1.062 61 A CA -0.794 51.317 52.037 0.124 0.000 0.748 61 A CB 1.185 20.253 19.000 0.112 0.000 1.288 61 A HN 0.691 nan 8.150 nan 0.000 0.396 62 D N 1.726 122.152 120.400 0.044 0.000 2.348 62 D HA 0.382 5.021 4.640 -0.000 0.000 0.253 62 D C 0.478 176.709 176.300 -0.116 0.000 1.161 62 D CA 0.084 53.975 54.000 -0.182 0.000 0.876 62 D CB 0.701 41.447 40.800 -0.090 0.000 1.160 62 D HN 0.390 nan 8.370 nan 0.000 0.459 63 L N 2.823 123.952 121.223 -0.156 0.000 2.728 63 L HA 0.129 4.469 4.340 -0.000 0.000 0.238 63 L C 0.694 177.532 176.870 -0.054 0.000 1.143 63 L CA -0.151 54.640 54.840 -0.082 0.000 0.937 63 L CB 0.047 42.063 42.059 -0.071 0.000 1.225 63 L HN 0.325 nan 8.230 nan 0.000 0.507 64 T N 1.094 115.608 114.554 -0.066 0.000 2.946 64 T HA -0.085 4.265 4.350 -0.000 0.000 0.312 64 T C 0.445 175.143 174.700 -0.003 0.000 1.066 64 T CA 0.240 62.330 62.100 -0.017 0.000 1.138 64 T CB 0.363 69.226 68.868 -0.008 0.000 1.014 64 T HN 0.159 nan 8.240 nan 0.000 0.544 65 N N 1.665 120.371 118.700 0.010 0.000 2.492 65 N HA 0.329 5.068 4.740 -0.000 0.000 0.260 65 N C -0.369 175.149 175.510 0.013 0.000 1.215 65 N CA 0.252 53.309 53.050 0.012 0.000 0.923 65 N CB 0.387 38.881 38.487 0.012 0.000 1.092 65 N HN 0.804 nan 8.380 nan 0.000 0.448 66 S N 1.522 117.230 115.700 0.013 0.000 2.656 66 S HA 0.170 4.640 4.470 -0.000 0.000 0.265 66 S C 0.483 175.092 174.600 0.014 0.000 1.132 66 S CA -0.657 57.550 58.200 0.013 0.000 0.819 66 S CB -0.009 63.199 63.200 0.013 0.000 1.119 66 S HN 0.608 nan 8.310 nan 0.000 0.476 67 N N 0.777 119.485 118.700 0.013 0.000 2.289 67 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 67 N C 1.567 177.085 175.510 0.013 0.000 1.016 67 N CA 1.960 55.017 53.050 0.013 0.000 0.872 67 N CB -0.927 37.566 38.487 0.011 0.000 0.973 67 N HN 1.211 nan 8.380 nan 0.000 0.433 68 V N -3.228 116.693 119.914 0.011 0.000 3.621 68 V HA 0.231 4.351 4.120 -0.000 0.000 0.285 68 V C 2.084 178.182 176.094 0.007 0.000 1.346 68 V CA -0.179 62.126 62.300 0.009 0.000 1.104 68 V CB -0.628 31.200 31.823 0.008 0.000 0.913 68 V HN 0.030 nan 8.190 nan 0.000 0.432 69 L N 1.622 122.851 121.223 0.010 0.000 2.012 69 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 69 L C -0.025 176.849 176.870 0.007 0.000 1.073 69 L CA 2.486 57.329 54.840 0.006 0.000 0.748 69 L CB -1.537 40.530 42.059 0.014 0.000 0.891 69 L HN 0.267 nan 8.230 nan 0.000 0.431 70 P HA -0.216 nan 4.420 nan 0.000 0.215 70 P C 1.561 178.858 177.300 -0.005 0.000 1.157 70 P CA 2.236 65.343 63.100 0.012 0.000 0.874 70 P CB -0.219 31.494 31.700 0.023 0.000 0.790 71 A N -0.569 122.249 122.820 -0.003 0.000 1.877 71 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 71 A C 2.351 179.929 177.584 -0.009 0.000 1.186 71 A CA 2.392 54.425 52.037 -0.007 0.000 0.620 71 A CB -1.599 17.399 19.000 -0.003 0.000 0.822 71 A HN 0.163 nan 8.150 nan 0.000 0.443 72 S N -0.598 115.097 115.700 -0.009 0.000 2.370 72 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 72 S C 1.924 176.509 174.600 -0.025 0.000 1.033 72 S CA 1.544 59.737 58.200 -0.013 0.000 1.011 72 S CB -0.866 62.325 63.200 -0.013 0.000 0.852 72 S HN 0.709 nan 8.310 nan 0.000 0.457 73 C N 1.380 120.661 119.300 -0.032 0.000 2.440 73 C HA 0.010 4.470 4.460 -0.000 0.000 0.278 73 C C 2.697 177.674 174.990 -0.021 0.000 1.295 73 C CA 0.360 59.353 59.018 -0.042 0.000 1.738 73 C CB -1.153 26.562 27.740 -0.042 0.000 1.987 73 C HN 0.659 nan 8.230 nan 0.000 0.492 74 E N 0.757 120.945 120.200 -0.019 0.000 2.110 74 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 74 E C 1.969 178.570 176.600 0.002 0.000 0.988 74 E CA 1.066 57.458 56.400 -0.015 0.000 0.804 74 E CB 0.060 29.743 29.700 -0.028 0.000 0.745 74 E HN 0.508 nan 8.360 nan 0.000 0.458 75 E N 0.418 120.619 120.200 0.001 0.000 2.072 75 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 75 E C 2.142 178.760 176.600 0.030 0.000 0.982 75 E CA 0.604 57.012 56.400 0.012 0.000 0.803 75 E CB -0.220 29.484 29.700 0.007 0.000 0.755 75 E HN 0.416 nan 8.360 nan 0.000 0.453 76 I N 0.970 121.553 120.570 0.022 0.000 2.127 76 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 76 I C 2.070 178.234 176.117 0.078 0.000 1.075 76 I CA 0.854 62.174 61.300 0.034 0.000 1.334 76 I CB -0.305 37.678 38.000 -0.029 0.000 1.040 76 I HN 0.084 nan 8.210 nan 0.000 0.405 77 I N 0.495 121.122 120.570 0.096 0.000 2.226 77 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 77 I C 2.308 178.576 176.117 0.251 0.000 1.100 77 I CA 1.521 62.931 61.300 0.184 0.000 1.374 77 I CB -1.723 36.391 38.000 0.190 0.000 1.057 77 I HN 0.376 nan 8.210 nan 0.000 0.413 78 N N 0.877 119.669 118.700 0.154 0.000 2.120 78 N HA -0.176 4.563 4.740 -0.000 0.000 0.188 78 N C 2.099 177.689 175.510 0.133 0.000 1.024 78 N CA 1.903 55.037 53.050 0.140 0.000 0.852 78 N CB 0.066 38.578 38.487 0.042 0.000 1.003 78 N HN 0.447 nan 8.380 nan 0.000 0.424 79 S N 0.042 115.790 115.700 0.080 0.000 2.400 79 S HA -0.166 4.303 4.470 -0.000 0.000 0.232 79 S C 2.527 177.119 174.600 -0.013 0.000 1.025 79 S CA 1.269 59.485 58.200 0.026 0.000 0.993 79 S CB -0.851 62.366 63.200 0.029 0.000 0.808 79 S HN 0.471 nan 8.310 nan 0.000 0.478 80 C N 0.271 119.605 119.300 0.056 0.000 2.476 80 C HA 0.170 4.630 4.460 -0.000 0.000 0.278 80 C C 2.288 177.252 174.990 -0.043 0.000 1.274 80 C CA 0.605 59.641 59.018 0.030 0.000 1.713 80 C CB -1.874 25.909 27.740 0.072 0.000 2.039 80 C HN 0.649 nan 8.230 nan 0.000 0.484 81 F N 1.053 121.013 119.950 0.016 0.000 2.216 81 F HA -0.042 4.485 4.527 -0.001 0.000 0.300 81 F C 2.672 178.451 175.800 -0.037 0.000 1.085 81 F CA 1.622 59.623 58.000 0.001 0.000 1.326 81 F CB -0.398 38.590 39.000 -0.020 0.000 1.027 81 F HN 0.179 nan 8.300 nan 0.000 0.497 82 R N -0.311 120.242 120.500 0.089 0.000 2.073 82 R HA -0.039 4.300 4.340 -0.000 0.000 0.229 82 R C 2.458 178.698 176.300 -0.099 0.000 1.120 82 R CA 1.096 57.199 56.100 0.004 0.000 0.967 82 R CB -0.663 29.631 30.300 -0.010 0.000 0.862 82 R HN 0.256 nan 8.270 nan 0.000 0.436 83 A N 0.362 123.017 122.820 -0.274 0.000 1.855 83 A HA -0.098 4.221 4.320 -0.000 0.000 0.215 83 A C 1.379 178.709 177.584 -0.423 0.000 1.191 83 A CA 1.277 52.975 52.037 -0.565 0.000 0.613 83 A CB -0.197 18.074 19.000 -1.214 0.000 0.829 83 A HN 0.250 nan 8.150 nan 0.000 0.442 84 F N -1.869 118.080 119.950 -0.003 0.000 2.728 84 F HA 0.404 4.931 4.527 -0.001 0.000 0.314 84 F C 1.803 177.576 175.800 -0.045 0.000 1.094 84 F CA -0.139 57.844 58.000 -0.028 0.000 1.217 84 F CB -0.058 38.914 39.000 -0.048 0.000 1.056 84 F HN 0.384 nan 8.300 nan 0.000 0.577 85 G N 1.512 110.373 108.800 0.102 0.000 2.184 85 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 85 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 85 G C 0.360 175.290 174.900 0.051 0.000 0.975 85 G CA 0.390 45.556 45.100 0.109 0.000 0.642 85 G HN 0.575 nan 8.290 nan 0.000 0.536 86 R N -2.354 118.009 120.500 -0.228 0.000 2.712 86 R HA 0.664 5.004 4.340 -0.000 0.000 0.272 86 R C -1.592 174.202 176.300 -0.845 0.000 1.032 86 R CA -0.450 55.338 56.100 -0.521 0.000 0.874 86 R CB 0.862 31.064 30.300 -0.162 0.000 1.256 86 R HN 0.670 nan 8.270 nan 0.000 0.468 87 C N 1.679 120.463 119.300 -0.861 0.000 2.571 87 C HA 0.429 4.889 4.460 -0.000 0.000 0.343 87 C C -0.127 174.811 174.990 -0.087 0.000 1.082 87 C CA -0.368 58.388 59.018 -0.437 0.000 1.339 87 C CB 0.761 28.181 27.740 -0.532 0.000 1.893 87 C HN 0.951 nan 8.230 nan 0.000 0.445 88 D N 2.217 122.691 120.400 0.123 0.000 2.380 88 D HA 0.129 4.768 4.640 -0.000 0.000 0.212 88 D C 0.554 177.095 176.300 0.402 0.000 1.021 88 D CA 0.923 55.063 54.000 0.235 0.000 0.884 88 D CB 1.237 42.140 40.800 0.172 0.000 1.001 88 D HN 0.518 nan 8.370 nan 0.000 0.506 89 V N -0.333 119.770 119.914 0.316 0.000 3.007 89 V HA 0.574 4.693 4.120 -0.000 0.000 0.311 89 V C -1.913 174.180 176.094 -0.001 0.000 1.120 89 V CA -0.845 61.510 62.300 0.093 0.000 0.980 89 V CB 3.305 35.112 31.823 -0.027 0.000 1.033 89 V HN -0.052 nan 8.190 nan 0.000 0.429 90 L N 5.018 126.088 121.223 -0.255 0.000 2.406 90 L HA 0.716 5.056 4.340 -0.000 0.000 0.272 90 L C -1.579 175.171 176.870 -0.199 0.000 0.980 90 L CA -0.499 54.199 54.840 -0.236 0.000 0.831 90 L CB 2.003 43.776 42.059 -0.477 0.000 1.253 90 L HN 0.708 nan 8.230 nan 0.000 0.406 91 V N 4.823 124.668 119.914 -0.116 0.000 2.357 91 V HA 0.374 4.494 4.120 -0.000 0.000 0.284 91 V C 0.056 176.112 176.094 -0.063 0.000 1.018 91 V CA -0.769 61.475 62.300 -0.093 0.000 0.841 91 V CB 1.548 33.327 31.823 -0.072 0.000 0.991 91 V HN 0.662 nan 8.190 nan 0.000 0.437 92 N N 4.028 122.687 118.700 -0.067 0.000 2.602 92 N HA 0.145 4.885 4.740 -0.000 0.000 0.238 92 N C 0.647 176.145 175.510 -0.020 0.000 1.084 92 N CA 0.087 53.110 53.050 -0.045 0.000 0.952 92 N CB 0.995 39.450 38.487 -0.053 0.000 1.244 92 N HN 0.774 nan 8.380 nan 0.000 0.512 93 N N 1.381 120.084 118.700 0.006 0.000 2.460 93 N HA 0.074 4.814 4.740 -0.000 0.000 0.193 93 N C 0.168 175.710 175.510 0.053 0.000 1.080 93 N CA -0.154 52.910 53.050 0.023 0.000 0.869 93 N CB 0.309 38.812 38.487 0.026 0.000 1.201 93 N HN 0.388 nan 8.380 nan 0.000 0.457 94 A N 0.372 123.240 122.820 0.080 0.000 2.540 94 A HA 0.420 4.740 4.320 -0.000 0.000 0.239 94 A C 0.044 177.686 177.584 0.097 0.000 1.061 94 A CA 0.444 52.552 52.037 0.117 0.000 0.758 94 A CB -0.162 18.940 19.000 0.170 0.000 0.991 94 A HN 0.355 nan 8.150 nan 0.000 0.502 95 S N 1.278 117.055 115.700 0.129 0.000 2.563 95 S HA 0.599 5.069 4.470 -0.000 0.000 0.279 95 S C -0.548 174.186 174.600 0.224 0.000 1.155 95 S CA -0.005 58.291 58.200 0.160 0.000 0.928 95 S CB 0.835 64.139 63.200 0.174 0.000 1.107 95 S HN 2.087 nan 8.310 nan 0.000 0.462 96 A N 3.228 126.194 122.820 0.244 0.000 2.340 96 A HA 0.813 5.133 4.320 -0.000 0.000 0.268 96 A C -0.723 177.107 177.584 0.410 0.000 1.100 96 A CA -0.408 51.820 52.037 0.319 0.000 0.803 96 A CB 0.163 19.339 19.000 0.295 0.000 1.043 96 A HN 1.535 nan 8.150 nan 0.000 0.488 97 F N 3.278 123.356 119.950 0.213 0.000 2.915 97 F HA 0.574 5.101 4.527 -0.001 0.000 0.350 97 F C -1.461 174.476 175.800 0.229 0.000 1.248 97 F CA -0.589 57.473 58.000 0.102 0.000 1.084 97 F CB 1.020 39.984 39.000 -0.060 0.000 1.391 97 F HN 0.729 nan 8.300 nan 0.000 0.548 98 Y N 3.881 124.021 120.300 -0.267 0.000 2.641 98 Y HA 0.745 5.296 4.550 0.001 0.000 0.333 98 Y C -3.201 172.242 175.900 -0.760 0.000 1.174 98 Y CA -3.023 54.859 58.100 -0.364 0.000 1.057 98 Y CB 0.596 38.965 38.460 -0.152 0.000 1.322 98 Y HN 0.270 nan 8.280 nan 0.000 0.457 99 P HA 0.156 nan 4.420 nan 0.000 0.269 99 P C -0.249 176.767 177.300 -0.475 0.000 1.209 99 P CA 0.039 62.436 63.100 -1.172 0.000 0.776 99 P CB 0.998 32.214 31.700 -0.806 0.000 0.876 100 T N -0.824 113.475 114.554 -0.425 0.000 3.418 100 T HA 0.402 4.752 4.350 -0.000 0.000 0.315 100 T C -2.693 171.927 174.700 -0.133 0.000 1.447 100 T CA -2.218 59.770 62.100 -0.187 0.000 1.641 100 T CB -0.259 68.514 68.868 -0.159 0.000 0.904 100 T HN 0.102 nan 8.240 nan 0.000 0.640 101 P HA 0.204 nan 4.420 nan 0.000 0.266 101 P C 0.808 178.085 177.300 -0.039 0.000 1.195 101 P CA -0.412 62.648 63.100 -0.067 0.000 0.768 101 P CB 0.756 32.425 31.700 -0.052 0.000 0.838 102 L N 1.883 123.092 121.223 -0.023 0.000 2.313 102 L HA 0.017 4.356 4.340 -0.000 0.000 0.214 102 L C 1.208 178.072 176.870 -0.010 0.000 1.119 102 L CA 0.671 55.503 54.840 -0.014 0.000 0.809 102 L CB -0.331 41.724 42.059 -0.006 0.000 0.933 102 L HN 0.288 nan 8.230 nan 0.000 0.449 114 K N 1.367 121.739 120.400 -0.046 0.000 2.138 114 K HA 0.513 4.832 4.320 -0.000 0.000 0.251 114 K C 0.914 177.517 176.600 0.005 0.000 1.015 114 K CA 0.114 56.387 56.287 -0.023 0.000 0.917 114 K CB 0.759 33.242 32.500 -0.030 0.000 1.021 114 K HN 0.222 nan 8.250 nan 0.000 0.485 115 T N -2.453 112.109 114.554 0.015 0.000 2.849 115 T HA 0.081 4.431 4.350 -0.000 0.000 0.284 115 T C 1.357 176.077 174.700 0.032 0.000 1.004 115 T CA -0.598 61.513 62.100 0.018 0.000 1.021 115 T CB 1.175 70.052 68.868 0.014 0.000 1.013 115 T HN 0.411 nan 8.240 nan 0.000 0.527 116 V N -0.204 119.724 119.914 0.024 0.000 2.515 116 V HA -0.045 4.075 4.120 -0.000 0.000 0.250 116 V C 2.185 178.296 176.094 0.027 0.000 1.058 116 V CA 1.685 64.000 62.300 0.025 0.000 1.064 116 V CB -1.231 30.599 31.823 0.012 0.000 0.675 116 V HN 0.867 nan 8.190 nan 0.000 0.461 117 E N 1.321 121.535 120.200 0.023 0.000 2.085 117 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 117 E C 2.323 178.944 176.600 0.034 0.000 0.994 117 E CA 2.411 58.824 56.400 0.022 0.000 0.801 117 E CB -0.828 28.882 29.700 0.018 0.000 0.743 117 E HN 0.738 nan 8.360 nan 0.000 0.453 118 T N 0.489 115.070 114.554 0.045 0.000 2.896 118 T HA -0.089 4.261 4.350 -0.000 0.000 0.263 118 T C 1.737 176.503 174.700 0.109 0.000 1.050 118 T CA 0.930 63.068 62.100 0.064 0.000 1.140 118 T CB -0.163 68.738 68.868 0.055 0.000 0.877 118 T HN 0.151 nan 8.240 nan 0.000 0.457 119 Q N 0.575 120.449 119.800 0.124 0.000 2.030 119 Q HA -0.105 4.234 4.340 -0.000 0.000 0.204 119 Q C 2.561 178.603 176.000 0.069 0.000 0.986 119 Q CA 1.406 57.307 55.803 0.163 0.000 0.843 119 Q CB -0.601 28.213 28.738 0.127 0.000 0.904 119 Q HN 0.318 nan 8.270 nan 0.000 0.420 120 V N 1.047 120.984 119.914 0.037 0.000 2.255 120 V HA -0.331 3.788 4.120 -0.000 0.000 0.247 120 V C 2.278 178.385 176.094 0.021 0.000 1.051 120 V CA 2.010 64.318 62.300 0.014 0.000 1.018 120 V CB -1.108 30.719 31.823 0.007 0.000 0.641 120 V HN 0.459 nan 8.190 nan 0.000 0.445 121 A N -0.667 122.174 122.820 0.035 0.000 1.902 121 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 121 A C 2.186 179.797 177.584 0.045 0.000 1.181 121 A CA 1.876 53.933 52.037 0.033 0.000 0.623 121 A CB -0.450 18.570 19.000 0.033 0.000 0.818 121 A HN 0.643 nan 8.150 nan 0.000 0.443 122 E N -0.362 119.887 120.200 0.082 0.000 2.047 122 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 122 E C 1.966 178.614 176.600 0.080 0.000 0.987 122 E CA 1.204 57.670 56.400 0.110 0.000 0.799 122 E CB -0.227 29.611 29.700 0.231 0.000 0.752 122 E HN 0.611 nan 8.360 nan 0.000 0.449 123 L N 0.603 121.845 121.223 0.031 0.000 2.095 123 L HA -0.109 4.230 4.340 -0.000 0.000 0.204 123 L C 2.278 179.147 176.870 -0.002 0.000 1.080 123 L CA 0.442 55.277 54.840 -0.009 0.000 0.759 123 L CB -0.146 41.851 42.059 -0.102 0.000 0.914 123 L HN 0.167 nan 8.230 nan 0.000 0.439 124 I N -0.056 120.509 120.570 -0.008 0.000 2.500 124 I HA -0.069 4.100 4.170 -0.000 0.000 0.252 124 I C 2.584 178.699 176.117 -0.004 0.000 1.142 124 I CA 1.328 62.619 61.300 -0.016 0.000 1.451 124 I CB -1.849 36.140 38.000 -0.019 0.000 1.093 124 I HN 0.216 nan 8.210 nan 0.000 0.430 125 G N 1.475 110.280 108.800 0.008 0.000 2.433 125 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 125 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 125 G C 1.755 176.663 174.900 0.014 0.000 1.186 125 G CA 1.857 46.965 45.100 0.013 0.000 0.779 125 G HN 0.455 nan 8.290 nan 0.000 0.543 126 T N -1.000 113.567 114.554 0.022 0.000 2.777 126 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 126 T C 2.021 176.736 174.700 0.024 0.000 1.040 126 T CA 1.441 63.558 62.100 0.030 0.000 1.141 126 T CB -0.243 68.665 68.868 0.067 0.000 0.868 126 T HN 0.202 nan 8.240 nan 0.000 0.444 127 N N 1.050 119.757 118.700 0.013 0.000 2.424 127 N HA 0.342 5.082 4.740 -0.000 0.000 0.178 127 N C 1.502 176.995 175.510 -0.028 0.000 1.060 127 N CA 0.956 53.994 53.050 -0.020 0.000 0.901 127 N CB 0.440 38.878 38.487 -0.081 0.000 0.979 127 N HN 0.666 nan 8.380 nan 0.000 0.451 128 A N -0.108 122.707 122.820 -0.008 0.000 1.703 128 A HA 0.308 4.628 4.320 -0.000 0.000 0.211 128 A C 1.789 179.402 177.584 0.048 0.000 1.773 128 A CA -0.205 51.834 52.037 0.003 0.000 1.186 128 A CB -0.092 18.894 19.000 -0.023 0.000 1.117 128 A HN -0.009 nan 8.150 nan 0.000 0.501 129 I N 0.755 121.349 120.570 0.040 0.000 2.233 129 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 129 I C 2.922 179.120 176.117 0.134 0.000 1.093 129 I CA 1.190 62.542 61.300 0.087 0.000 1.380 129 I CB -0.343 37.680 38.000 0.039 0.000 1.067 129 I HN 0.374 nan 8.210 nan 0.000 0.413 130 A N 1.633 124.489 122.820 0.061 0.000 1.851 130 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 130 A C 0.068 177.668 177.584 0.026 0.000 1.195 130 A CA 1.740 53.794 52.037 0.028 0.000 0.622 130 A CB -2.030 16.959 19.000 -0.018 0.000 0.831 130 A HN 0.231 nan 8.150 nan 0.000 0.444 131 P HA -0.231 nan 4.420 nan 0.000 0.218 131 P C 1.443 178.775 177.300 0.054 0.000 1.152 131 P CA 1.578 64.689 63.100 0.018 0.000 0.857 131 P CB -0.194 31.516 31.700 0.018 0.000 0.787 132 F N -0.403 119.529 119.950 -0.030 0.000 2.146 132 F HA -0.155 4.372 4.527 0.001 0.000 0.298 132 F C 1.787 177.581 175.800 -0.009 0.000 1.096 132 F CA 1.378 59.367 58.000 -0.018 0.000 1.275 132 F CB -0.852 38.139 39.000 -0.015 0.000 1.008 132 F HN -0.249 nan 8.300 nan 0.000 0.480 133 L N 0.406 121.565 121.223 -0.107 0.000 2.072 133 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 133 L C 2.383 179.153 176.870 -0.167 0.000 1.079 133 L CA 1.406 56.125 54.840 -0.202 0.000 0.752 133 L CB -1.462 40.595 42.059 -0.004 0.000 0.906 133 L HN 0.230 nan 8.230 nan 0.000 0.436 134 L N -1.103 120.065 121.223 -0.091 0.000 2.043 134 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 134 L C 2.363 179.212 176.870 -0.035 0.000 1.075 134 L CA 1.784 56.592 54.840 -0.053 0.000 0.752 134 L CB -1.096 40.930 42.059 -0.054 0.000 0.891 134 L HN 0.265 nan 8.230 nan 0.000 0.432 135 T N -0.567 113.924 114.554 -0.104 0.000 2.777 135 T HA -0.245 4.105 4.350 -0.000 0.000 0.266 135 T C 1.808 176.461 174.700 -0.077 0.000 1.040 135 T CA 1.667 63.714 62.100 -0.088 0.000 1.141 135 T CB -0.178 68.620 68.868 -0.117 0.000 0.868 135 T HN 0.298 nan 8.240 nan 0.000 0.444 136 M N 0.983 120.431 119.600 -0.254 0.000 2.067 136 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 136 M C 2.340 178.564 176.300 -0.127 0.000 1.069 136 M CA 1.614 56.752 55.300 -0.269 0.000 1.117 136 M CB -0.179 32.142 32.600 -0.465 0.000 1.334 136 M HN 0.082 nan 8.290 nan 0.000 0.407 137 S N 0.270 115.919 115.700 -0.086 0.000 2.356 137 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 137 S C 1.543 176.159 174.600 0.027 0.000 1.032 137 S CA 1.487 59.664 58.200 -0.038 0.000 1.005 137 S CB -0.695 62.496 63.200 -0.016 0.000 0.867 137 S HN 0.602 nan 8.310 nan 0.000 0.449 138 F N 2.565 122.489 119.950 -0.043 0.000 2.063 138 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 138 F C 2.356 178.143 175.800 -0.022 0.000 1.109 138 F CA 1.520 59.528 58.000 0.013 0.000 1.212 138 F CB -0.700 38.297 39.000 -0.005 0.000 0.973 138 F HN 0.192 nan 8.300 nan 0.000 0.480 139 A N -0.676 122.209 122.820 0.110 0.000 1.898 139 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 139 A C 2.107 179.561 177.584 -0.216 0.000 1.181 139 A CA 1.609 53.617 52.037 -0.050 0.000 0.620 139 A CB -0.875 18.099 19.000 -0.044 0.000 0.819 139 A HN 0.581 nan 8.150 nan 0.000 0.442 140 Q N -1.042 118.649 119.800 -0.181 0.000 2.084 140 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 140 Q C 2.198 178.059 176.000 -0.231 0.000 0.978 140 Q CA 1.553 57.236 55.803 -0.200 0.000 0.844 140 Q CB -0.079 28.566 28.738 -0.155 0.000 0.898 140 Q HN 0.466 nan 8.270 nan 0.000 0.426 141 R N -0.148 120.196 120.500 -0.260 0.000 2.285 141 R HA -0.082 4.257 4.340 -0.000 0.000 0.213 141 R C 1.815 177.937 176.300 -0.298 0.000 1.068 141 R CA 0.919 56.790 56.100 -0.383 0.000 1.004 141 R CB 0.201 30.175 30.300 -0.543 0.000 0.873 141 R HN 0.305 nan 8.270 nan 0.000 0.467 142 Q N 0.027 119.681 119.800 -0.245 0.000 2.123 142 Q HA 0.151 4.490 4.340 -0.000 0.000 0.193 142 Q C 0.256 176.157 176.000 -0.165 0.000 0.981 142 Q CA 0.264 55.961 55.803 -0.176 0.000 0.833 142 Q CB -0.094 28.523 28.738 -0.201 0.000 0.914 142 Q HN 0.035 nan 8.270 nan 0.000 0.484 152 S N 2.178 117.884 115.700 0.010 0.000 2.475 152 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 152 S C -0.977 173.642 174.600 0.032 0.000 1.119 152 S CA -0.392 57.819 58.200 0.018 0.000 1.085 152 S CB 1.216 64.432 63.200 0.026 0.000 1.028 152 S HN 0.447 nan 8.310 nan 0.000 0.489 153 N N 4.560 123.285 118.700 0.042 0.000 2.841 153 N HA 0.268 5.008 4.740 -0.000 0.000 0.257 153 N C -1.649 173.919 175.510 0.096 0.000 1.396 153 N CA -0.416 52.668 53.050 0.056 0.000 0.823 153 N CB 0.016 38.529 38.487 0.043 0.000 1.162 153 N HN 0.310 nan 8.380 nan 0.000 0.503 154 L N 1.840 123.134 121.223 0.118 0.000 2.319 154 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 154 L C 0.552 177.516 176.870 0.157 0.000 1.099 154 L CA -0.169 54.791 54.840 0.201 0.000 0.828 154 L CB 0.420 42.623 42.059 0.239 0.000 1.150 154 L HN 0.636 nan 8.230 nan 0.000 0.442 155 S N 4.036 119.804 115.700 0.113 0.000 2.596 155 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 155 S C -0.841 173.641 174.600 -0.197 0.000 1.155 155 S CA -0.856 57.331 58.200 -0.022 0.000 0.827 155 S CB 1.531 64.710 63.200 -0.036 0.000 1.130 155 S HN 0.293 nan 8.310 nan 0.000 0.467 156 I N 1.365 121.800 120.570 -0.226 0.000 2.569 156 I HA 0.644 4.814 4.170 -0.000 0.000 0.296 156 I C -1.160 174.854 176.117 -0.172 0.000 1.028 156 I CA -1.138 59.984 61.300 -0.296 0.000 1.082 156 I CB 2.231 40.031 38.000 -0.334 0.000 1.264 156 I HN 0.495 nan 8.210 nan 0.000 0.429 157 V N 4.905 124.726 119.914 -0.155 0.000 2.531 157 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 157 V C -0.603 175.439 176.094 -0.088 0.000 1.034 157 V CA -0.777 61.462 62.300 -0.102 0.000 0.865 157 V CB 1.967 33.738 31.823 -0.086 0.000 0.995 157 V HN 0.631 nan 8.190 nan 0.000 0.424 158 N N 4.063 122.723 118.700 -0.067 0.000 2.400 158 N HA 0.455 5.195 4.740 -0.000 0.000 0.288 158 N C -0.943 174.542 175.510 -0.043 0.000 1.024 158 N CA -0.593 52.425 53.050 -0.055 0.000 0.894 158 N CB 2.237 40.694 38.487 -0.049 0.000 1.173 158 N HN 0.415 nan 8.380 nan 0.000 0.487 159 L N 2.574 123.776 121.223 -0.036 0.000 2.283 159 L HA 0.259 4.599 4.340 -0.000 0.000 0.287 159 L C 0.676 177.525 176.870 -0.035 0.000 1.073 159 L CA -0.066 54.756 54.840 -0.030 0.000 0.822 159 L CB -0.268 41.779 42.059 -0.019 0.000 1.186 159 L HN 0.549 nan 8.230 nan 0.000 0.436 160 C N 2.500 121.775 119.300 -0.043 0.000 1.860 160 C HA 0.495 4.955 4.460 -0.000 0.000 0.305 160 C C 0.517 175.480 174.990 -0.044 0.000 2.992 160 C CA -0.460 58.522 59.018 -0.060 0.000 1.874 160 C CB 1.338 29.038 27.740 -0.067 0.000 2.420 160 C HN 0.776 nan 8.230 nan 0.000 0.313 161 D N -1.273 119.095 120.400 -0.052 0.000 2.452 161 D HA 0.340 4.980 4.640 -0.000 0.000 0.226 161 D C 0.278 176.558 176.300 -0.035 0.000 1.366 161 D CA -0.038 53.950 54.000 -0.021 0.000 0.986 161 D CB 1.277 42.112 40.800 0.059 0.000 1.420 161 D HN 0.546 nan 8.370 nan 0.000 0.583 162 A N 4.007 126.808 122.820 -0.031 0.000 2.093 162 A HA -0.161 4.158 4.320 -0.000 0.000 0.222 162 A C 1.571 179.154 177.584 -0.003 0.000 1.162 162 A CA 1.125 53.149 52.037 -0.022 0.000 0.655 162 A CB -0.254 18.736 19.000 -0.016 0.000 0.805 162 A HN 0.590 nan 8.150 nan 0.000 0.461 163 M N 0.409 120.016 119.600 0.012 0.000 2.551 163 M HA 0.078 4.558 4.480 -0.000 0.000 0.252 163 M C 1.544 177.884 176.300 0.066 0.000 1.219 163 M CA 0.271 55.600 55.300 0.049 0.000 0.978 163 M CB -0.499 32.139 32.600 0.064 0.000 1.533 163 M HN 0.382 nan 8.290 nan 0.000 0.474 164 V N -2.137 117.783 119.914 0.010 0.000 2.759 164 V HA -0.120 3.999 4.120 -0.000 0.000 0.256 164 V C 1.180 177.365 176.094 0.151 0.000 1.080 164 V CA 1.575 63.881 62.300 0.010 0.000 1.101 164 V CB -0.605 31.019 31.823 -0.331 0.000 0.698 164 V HN 0.234 nan 8.190 nan 0.000 0.477 165 D N 0.781 121.250 120.400 0.115 0.000 2.339 165 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 165 D C 1.144 177.519 176.300 0.125 0.000 1.050 165 D CA 0.652 54.745 54.000 0.154 0.000 0.856 165 D CB 0.136 41.002 40.800 0.108 0.000 0.922 165 D HN 0.829 nan 8.370 nan 0.000 0.518 166 Q N 0.552 120.424 119.800 0.120 0.000 3.394 166 Q HA 0.296 4.636 4.340 -0.000 0.000 0.285 166 Q C -2.998 173.085 176.000 0.137 0.000 0.866 166 Q CA -1.475 54.398 55.803 0.117 0.000 0.844 166 Q CB 1.530 30.329 28.738 0.102 0.000 1.472 166 Q HN -0.044 nan 8.270 nan 0.000 0.401 167 P HA 0.251 nan 4.420 nan 0.000 0.276 167 P C -0.102 177.297 177.300 0.164 0.000 1.261 167 P CA -0.327 62.875 63.100 0.170 0.000 0.800 167 P CB 0.994 32.815 31.700 0.202 0.000 1.066 168 C N 0.646 120.025 119.300 0.132 0.000 2.534 168 C HA 0.357 4.816 4.460 -0.000 0.000 0.385 168 C C 1.034 176.185 174.990 0.269 0.000 1.264 168 C CA -0.266 58.825 59.018 0.122 0.000 2.342 168 C CB -0.508 27.095 27.740 -0.228 0.000 2.564 168 C HN 0.584 nan 8.230 nan 0.000 0.603 169 M N 3.264 123.027 119.600 0.272 0.000 2.246 169 M HA 0.408 4.888 4.480 -0.000 0.000 0.350 169 M C 0.827 177.320 176.300 0.321 0.000 1.406 169 M CA 1.123 56.569 55.300 0.243 0.000 1.089 169 M CB -0.493 32.210 32.600 0.173 0.000 1.782 169 M HN 1.161 nan 8.290 nan 0.000 0.457 170 A N 4.283 127.215 122.820 0.186 0.000 2.945 170 A HA -0.198 4.122 4.320 -0.000 0.000 0.251 170 A C -0.004 177.506 177.584 -0.124 0.000 1.355 170 A CA 1.111 53.162 52.037 0.023 0.000 0.905 170 A CB -2.750 16.212 19.000 -0.062 0.000 1.104 170 A HN 0.797 nan 8.150 nan 0.000 0.733 171 F N 0.345 120.290 119.950 -0.009 0.000 2.923 171 F HA 0.331 4.857 4.527 -0.002 0.000 0.314 171 F C 1.727 177.559 175.800 0.054 0.000 1.196 171 F CA 0.542 58.528 58.000 -0.023 0.000 1.320 171 F CB 0.210 39.182 39.000 -0.046 0.000 0.953 171 F HN 0.177 nan 8.300 nan 0.000 0.505 172 S N 0.438 116.206 115.700 0.113 0.000 2.369 172 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 172 S C 2.229 176.876 174.600 0.077 0.000 1.043 172 S CA 1.723 59.975 58.200 0.085 0.000 1.074 172 S CB -0.279 62.935 63.200 0.024 0.000 0.962 172 S HN 0.459 nan 8.310 nan 0.000 0.433 173 L N -0.518 120.722 121.223 0.029 0.000 2.109 173 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 173 L C 2.274 179.166 176.870 0.037 0.000 1.086 173 L CA 1.378 56.219 54.840 0.003 0.000 0.760 173 L CB -0.582 41.448 42.059 -0.048 0.000 0.910 173 L HN 0.389 nan 8.230 nan 0.000 0.437 174 Y N 1.324 121.613 120.300 -0.018 0.000 2.053 174 Y HA -0.365 4.185 4.550 -0.001 0.000 0.277 174 Y C 2.503 178.465 175.900 0.103 0.000 1.159 174 Y CA 2.250 60.384 58.100 0.057 0.000 1.125 174 Y CB -0.345 38.212 38.460 0.161 0.000 0.969 174 Y HN 0.171 nan 8.280 nan 0.000 0.492 175 N N -0.022 118.779 118.700 0.169 0.000 2.166 175 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 175 N C 1.760 177.318 175.510 0.081 0.000 1.019 175 N CA 1.981 55.102 53.050 0.118 0.000 0.856 175 N CB -0.323 38.321 38.487 0.262 0.000 0.993 175 N HN 0.504 nan 8.380 nan 0.000 0.426 176 M N -0.944 118.683 119.600 0.045 0.000 2.159 176 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 176 M C 2.097 178.391 176.300 -0.010 0.000 1.063 176 M CA 1.572 56.883 55.300 0.018 0.000 1.110 176 M CB -0.447 32.148 32.600 -0.009 0.000 1.374 176 M HN 0.246 nan 8.290 nan 0.000 0.411 177 G N 0.482 109.232 108.800 -0.084 0.000 2.414 177 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 177 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 177 G C 1.637 176.451 174.900 -0.143 0.000 1.188 177 G CA 0.589 45.618 45.100 -0.119 0.000 0.783 177 G HN 0.234 nan 8.290 nan 0.000 0.537 178 K N 0.208 120.447 120.400 -0.267 0.000 2.147 178 K HA -0.055 4.264 4.320 -0.000 0.000 0.205 178 K C 2.059 178.569 176.600 -0.150 0.000 1.049 178 K CA 0.787 56.923 56.287 -0.251 0.000 0.936 178 K CB -0.519 31.749 32.500 -0.386 0.000 0.722 178 K HN 0.427 nan 8.250 nan 0.000 0.446 179 H N 0.348 119.354 119.070 -0.107 0.000 2.357 179 H HA 0.016 4.573 4.556 0.001 0.000 0.301 179 H C 1.965 177.260 175.328 -0.054 0.000 1.082 179 H CA 1.311 57.323 56.048 -0.060 0.000 1.342 179 H CB 0.203 29.939 29.762 -0.042 0.000 1.389 179 H HN 0.186 nan 8.280 nan 0.000 0.511 180 A N 1.174 124.032 122.820 0.063 0.000 1.908 180 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 180 A C 2.466 180.047 177.584 -0.006 0.000 1.181 180 A CA 1.403 53.446 52.037 0.010 0.000 0.627 180 A CB -0.809 18.180 19.000 -0.019 0.000 0.818 180 A HN 0.292 nan 8.150 nan 0.000 0.445 181 L N -0.087 121.119 121.223 -0.029 0.000 2.046 181 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 181 L C 2.465 179.317 176.870 -0.029 0.000 1.077 181 L CA 1.795 56.616 54.840 -0.031 0.000 0.747 181 L CB -0.602 41.422 42.059 -0.059 0.000 0.896 181 L HN 0.179 nan 8.230 nan 0.000 0.432 182 V N -0.088 119.798 119.914 -0.046 0.000 2.282 182 V HA -0.283 3.836 4.120 -0.000 0.000 0.249 182 V C 2.586 178.676 176.094 -0.006 0.000 1.057 182 V CA 1.947 64.223 62.300 -0.039 0.000 1.032 182 V CB -1.614 30.167 31.823 -0.070 0.000 0.645 182 V HN 0.630 nan 8.190 nan 0.000 0.447 183 G N -0.453 108.353 108.800 0.010 0.000 2.422 183 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 183 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 183 G C 1.564 176.477 174.900 0.022 0.000 1.146 183 G CA 1.088 46.198 45.100 0.018 0.000 0.769 183 G HN 0.440 nan 8.290 nan 0.000 0.547 184 L N 1.167 122.406 121.223 0.028 0.000 2.017 184 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 184 L C 2.884 179.777 176.870 0.040 0.000 1.073 184 L CA 2.609 57.484 54.840 0.059 0.000 0.745 184 L CB -1.158 40.951 42.059 0.082 0.000 0.894 184 L HN 0.193 nan 8.230 nan 0.000 0.432 185 T N -0.338 114.225 114.554 0.014 0.000 2.653 185 T HA -0.288 4.061 4.350 -0.000 0.000 0.268 185 T C 1.790 176.492 174.700 0.004 0.000 1.035 185 T CA 2.190 64.289 62.100 -0.001 0.000 1.154 185 T CB -0.276 68.583 68.868 -0.015 0.000 0.862 185 T HN 0.537 nan 8.240 nan 0.000 0.441 186 Q N 0.406 120.212 119.800 0.009 0.000 2.020 186 Q HA 0.010 4.350 4.340 -0.000 0.000 0.198 186 Q C 2.850 178.860 176.000 0.018 0.000 0.974 186 Q CA 1.296 57.105 55.803 0.009 0.000 0.829 186 Q CB -0.229 28.515 28.738 0.010 0.000 0.894 186 Q HN 0.344 nan 8.270 nan 0.000 0.433 187 S N 0.790 116.508 115.700 0.030 0.000 2.370 187 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 187 S C 2.045 176.677 174.600 0.055 0.000 1.033 187 S CA 1.167 59.393 58.200 0.044 0.000 1.011 187 S CB -0.299 62.934 63.200 0.056 0.000 0.852 187 S HN 0.495 nan 8.310 nan 0.000 0.457 188 A N 1.421 124.276 122.820 0.058 0.000 1.897 188 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 188 A C 2.358 179.968 177.584 0.044 0.000 1.181 188 A CA 1.586 53.659 52.037 0.060 0.000 0.620 188 A CB -1.166 17.863 19.000 0.048 0.000 0.821 188 A HN 0.503 nan 8.150 nan 0.000 0.443 189 A N -0.016 122.816 122.820 0.020 0.000 1.884 189 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 189 A C 2.192 179.780 177.584 0.006 0.000 1.197 189 A CA 1.807 53.846 52.037 0.005 0.000 0.637 189 A CB -0.748 18.245 19.000 -0.012 0.000 0.827 189 A HN 0.511 nan 8.150 nan 0.000 0.450 190 L N -0.562 120.667 121.223 0.009 0.000 2.012 190 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 190 L C 2.410 179.288 176.870 0.013 0.000 1.073 190 L CA 2.766 57.608 54.840 0.004 0.000 0.748 190 L CB -0.760 41.305 42.059 0.009 0.000 0.891 190 L HN 0.713 nan 8.230 nan 0.000 0.431 191 E N -0.530 119.696 120.200 0.044 0.000 2.112 191 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 191 E C 2.237 178.909 176.600 0.119 0.000 0.979 191 E CA 0.491 56.935 56.400 0.073 0.000 0.814 191 E CB 0.098 29.859 29.700 0.102 0.000 0.762 191 E HN 0.530 nan 8.360 nan 0.000 0.460 192 L N 0.088 121.399 121.223 0.146 0.000 2.529 192 L HA 0.198 4.537 4.340 -0.000 0.000 0.223 192 L C 2.369 179.328 176.870 0.148 0.000 1.113 192 L CA 0.304 55.297 54.840 0.256 0.000 0.861 192 L CB -0.086 42.098 42.059 0.209 0.000 1.012 192 L HN 0.154 nan 8.230 nan 0.000 0.461 193 A N 1.478 124.320 122.820 0.038 0.000 1.948 193 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 193 A C -0.146 177.404 177.584 -0.057 0.000 1.177 193 A CA 1.615 53.642 52.037 -0.015 0.000 0.636 193 A CB -1.633 17.335 19.000 -0.052 0.000 0.815 193 A HN 0.304 nan 8.150 nan 0.000 0.449 194 P HA -0.056 nan 4.420 nan 0.000 0.230 194 P C 0.136 177.236 177.300 -0.334 0.000 1.158 194 P CA 0.764 63.706 63.100 -0.265 0.000 0.769 194 P CB -0.137 31.334 31.700 -0.381 0.000 0.807 195 Y N -1.326 118.983 120.300 0.014 0.000 2.457 195 Y HA 0.383 4.933 4.550 -0.001 0.000 0.263 195 Y C 1.918 177.834 175.900 0.027 0.000 1.164 195 Y CA 0.294 58.407 58.100 0.021 0.000 1.274 195 Y CB -0.536 37.941 38.460 0.029 0.000 1.097 195 Y HN 0.000 nan 8.280 nan 0.000 0.523 196 G N 0.797 109.665 108.800 0.114 0.000 2.159 196 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.256 196 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.256 196 G C 0.039 175.005 174.900 0.109 0.000 0.977 196 G CA 0.074 45.225 45.100 0.086 0.000 0.652 196 G HN 0.324 nan 8.290 nan 0.000 0.531 197 I N 1.277 121.938 120.570 0.153 0.000 2.315 197 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 197 I C 1.015 177.179 176.117 0.079 0.000 1.006 197 I CA -0.670 60.723 61.300 0.156 0.000 1.265 197 I CB 0.866 39.012 38.000 0.243 0.000 1.387 197 I HN 0.026 nan 8.210 nan 0.000 0.475 198 R N 4.839 125.360 120.500 0.036 0.000 2.500 198 R HA 0.727 5.067 4.340 -0.000 0.000 0.277 198 R C -1.102 175.179 176.300 -0.031 0.000 1.026 198 R CA -0.742 55.351 56.100 -0.012 0.000 1.058 198 R CB 1.779 32.058 30.300 -0.034 0.000 1.078 198 R HN 0.349 nan 8.270 nan 0.000 0.509 199 V N 2.752 122.642 119.914 -0.040 0.000 2.524 199 V HA 0.397 4.517 4.120 -0.000 0.000 0.297 199 V C -0.649 175.417 176.094 -0.046 0.000 1.035 199 V CA -0.952 61.316 62.300 -0.053 0.000 0.867 199 V CB 1.601 33.403 31.823 -0.036 0.000 1.004 199 V HN 0.801 nan 8.190 nan 0.000 0.426 200 N N 1.922 120.590 118.700 -0.053 0.000 2.774 200 N HA 0.794 5.534 4.740 -0.000 0.000 0.264 200 N C -0.377 175.112 175.510 -0.035 0.000 1.415 200 N CA -0.321 52.707 53.050 -0.035 0.000 0.815 200 N CB 2.853 41.321 38.487 -0.032 0.000 1.514 200 N HN 0.853 nan 8.380 nan 0.000 0.523 201 G N -0.687 108.101 108.800 -0.020 0.000 2.642 201 G HA2 0.646 4.605 3.960 -0.000 0.000 0.293 201 G HA3 0.646 4.605 3.960 -0.000 0.000 0.293 201 G C -1.572 173.322 174.900 -0.009 0.000 1.341 201 G CA -0.345 44.741 45.100 -0.024 0.000 0.916 201 G HN 0.256 nan 8.290 nan 0.000 0.474 202 V N 0.058 119.962 119.914 -0.016 0.000 2.577 202 V HA 0.712 4.832 4.120 -0.000 0.000 0.303 202 V C -0.115 175.966 176.094 -0.022 0.000 1.042 202 V CA -0.667 61.628 62.300 -0.009 0.000 0.872 202 V CB 1.689 33.509 31.823 -0.005 0.000 0.998 202 V HN 1.272 nan 8.190 nan 0.000 0.423 203 A N 6.995 129.801 122.820 -0.023 0.000 2.508 203 A HA 0.855 5.174 4.320 -0.000 0.000 0.336 203 A C -2.817 174.746 177.584 -0.035 0.000 1.360 203 A CA -1.598 50.420 52.037 -0.032 0.000 0.841 203 A CB 0.680 19.660 19.000 -0.033 0.000 1.136 203 A HN 0.583 nan 8.150 nan 0.000 0.489 204 P HA 0.370 nan 4.420 nan 0.000 0.274 204 P C 0.937 178.194 177.300 -0.072 0.000 1.246 204 P CA 0.172 63.236 63.100 -0.061 0.000 0.795 204 P CB 1.329 32.980 31.700 -0.081 0.000 1.006 205 G N -0.154 108.598 108.800 -0.080 0.000 2.534 205 G HA2 0.303 4.263 3.960 -0.000 0.000 0.220 205 G HA3 0.303 4.263 3.960 -0.000 0.000 0.220 205 G C -0.373 174.419 174.900 -0.180 0.000 1.699 205 G CA 0.026 45.070 45.100 -0.093 0.000 0.769 205 G HN 0.516 nan 8.290 nan 0.000 0.632 206 V N -0.530 119.295 119.914 -0.149 0.000 2.334 206 V HA 0.754 4.873 4.120 -0.000 0.000 0.281 206 V C -0.117 175.894 176.094 -0.138 0.000 1.016 206 V CA -0.393 61.780 62.300 -0.211 0.000 0.832 206 V CB 0.715 32.417 31.823 -0.202 0.000 0.999 206 V HN 0.410 nan 8.190 nan 0.000 0.439 207 S N 4.456 120.060 115.700 -0.161 0.000 3.012 207 S HA 0.688 5.158 4.470 -0.000 0.000 0.254 207 S C 0.112 174.639 174.600 -0.122 0.000 1.030 207 S CA -0.900 57.233 58.200 -0.113 0.000 1.053 207 S CB 0.776 63.917 63.200 -0.099 0.000 1.286 207 S HN 0.810 nan 8.310 nan 0.000 0.633 208 L N 2.000 123.164 121.223 -0.099 0.000 2.615 208 L HA 0.096 4.435 4.340 -0.000 0.000 0.284 208 L C -0.731 176.070 176.870 -0.115 0.000 1.237 208 L CA 0.379 55.169 54.840 -0.083 0.000 0.905 208 L CB -0.307 41.713 42.059 -0.064 0.000 1.149 208 L HN 0.408 nan 8.230 nan 0.000 0.499 209 L N 6.067 127.238 121.223 -0.087 0.000 2.322 209 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 209 L C -1.942 174.903 176.870 -0.041 0.000 1.014 209 L CA -2.123 52.667 54.840 -0.084 0.000 0.815 209 L CB 1.539 43.561 42.059 -0.062 0.000 1.247 209 L HN 0.425 nan 8.230 nan 0.000 0.421 210 P HA -0.014 nan 4.420 nan 0.000 0.268 210 P C 0.784 178.088 177.300 0.007 0.000 1.205 210 P CA -0.298 62.799 63.100 -0.006 0.000 0.771 210 P CB 1.275 32.979 31.700 0.007 0.000 0.858 211 V N -0.327 119.591 119.914 0.007 0.000 3.383 211 V HA -0.062 4.057 4.120 -0.000 0.000 0.272 211 V C 1.914 178.019 176.094 0.018 0.000 1.181 211 V CA 1.549 63.857 62.300 0.012 0.000 1.171 211 V CB -1.704 30.124 31.823 0.008 0.000 0.800 211 V HN 0.531 nan 8.190 nan 0.000 0.515 212 A N 0.111 122.943 122.820 0.021 0.000 1.975 212 A HA 0.241 4.560 4.320 -0.000 0.000 0.215 212 A C 1.462 179.068 177.584 0.037 0.000 1.170 212 A CA 0.818 52.871 52.037 0.026 0.000 0.656 212 A CB -0.261 18.754 19.000 0.026 0.000 0.821 212 A HN 0.618 nan 8.150 nan 0.000 0.449 213 M N 1.024 120.650 119.600 0.043 0.000 2.250 213 M HA 0.291 4.771 4.480 -0.000 0.000 0.337 213 M C 0.609 176.945 176.300 0.059 0.000 1.161 213 M CA 0.217 55.553 55.300 0.060 0.000 1.088 213 M CB 0.406 33.044 32.600 0.063 0.000 1.639 213 M HN 0.283 nan 8.290 nan 0.000 0.447 214 G N 3.305 112.147 108.800 0.070 0.000 2.299 214 G HA2 0.027 3.987 3.960 -0.000 0.000 0.256 214 G HA3 0.027 3.987 3.960 -0.000 0.000 0.256 214 G C 0.459 175.397 174.900 0.063 0.000 1.259 214 G CA -0.413 44.723 45.100 0.061 0.000 0.943 214 G HN 0.984 nan 8.290 nan 0.000 0.479 215 E N 1.770 121.998 120.200 0.047 0.000 2.169 215 E HA -0.203 4.146 4.350 -0.000 0.000 0.202 215 E C 2.169 178.795 176.600 0.044 0.000 1.016 215 E CA 1.646 58.071 56.400 0.042 0.000 0.817 215 E CB 0.034 29.751 29.700 0.029 0.000 0.736 215 E HN 0.794 nan 8.360 nan 0.000 0.462 216 E N 0.013 120.237 120.200 0.039 0.000 2.031 216 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 216 E C 2.017 178.643 176.600 0.043 0.000 0.994 216 E CA 1.328 57.747 56.400 0.031 0.000 0.800 216 E CB -0.073 29.640 29.700 0.022 0.000 0.752 216 E HN 0.234 nan 8.360 nan 0.000 0.447 217 E N 0.117 120.360 120.200 0.071 0.000 2.106 217 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 217 E C 1.909 178.636 176.600 0.212 0.000 0.984 217 E CA 0.917 57.388 56.400 0.119 0.000 0.806 217 E CB 0.093 29.887 29.700 0.158 0.000 0.750 217 E HN 0.152 nan 8.360 nan 0.000 0.458 218 K N 0.479 120.983 120.400 0.174 0.000 2.057 218 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 218 K C 1.922 178.612 176.600 0.151 0.000 1.049 218 K CA 1.552 57.947 56.287 0.179 0.000 0.931 218 K CB -0.151 32.409 32.500 0.100 0.000 0.714 218 K HN 0.042 nan 8.250 nan 0.000 0.440 219 D N 0.921 121.373 120.400 0.087 0.000 2.178 219 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 219 D C 1.573 177.892 176.300 0.032 0.000 0.980 219 D CA 1.309 55.340 54.000 0.053 0.000 0.842 219 D CB 0.248 41.064 40.800 0.027 0.000 0.948 219 D HN 0.050 nan 8.370 nan 0.000 0.472 220 K N -0.834 119.567 120.400 0.002 0.000 2.057 220 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 220 K C 2.081 178.606 176.600 -0.125 0.000 1.049 220 K CA 1.193 57.414 56.287 -0.110 0.000 0.931 220 K CB -0.246 32.128 32.500 -0.209 0.000 0.714 220 K HN 0.340 nan 8.250 nan 0.000 0.440 221 W N 1.238 122.532 121.300 -0.011 0.000 2.407 221 W HA -0.042 4.617 4.660 -0.002 0.000 0.305 221 W C 2.374 178.880 176.519 -0.022 0.000 1.196 221 W CA 0.597 57.931 57.345 -0.019 0.000 1.311 221 W CB 0.001 29.447 29.460 -0.023 0.000 1.135 221 W HN -0.017 nan 8.180 nan 0.000 0.514 222 R N 0.236 120.863 120.500 0.211 0.000 2.081 222 R HA -0.114 4.225 4.340 -0.000 0.000 0.235 222 R C 2.032 178.371 176.300 0.065 0.000 1.131 222 R CA 1.298 57.466 56.100 0.114 0.000 0.960 222 R CB -0.641 29.705 30.300 0.077 0.000 0.856 222 R HN 0.202 nan 8.270 nan 0.000 0.436 223 R N 0.865 121.387 120.500 0.036 0.000 2.249 223 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 223 R C 1.759 178.052 176.300 -0.012 0.000 1.121 223 R CA 1.137 57.237 56.100 0.001 0.000 0.997 223 R CB -0.028 30.260 30.300 -0.020 0.000 0.867 223 R HN 0.222 nan 8.270 nan 0.000 0.465 224 K N -0.008 120.391 120.400 -0.002 0.000 2.361 224 K HA 0.073 4.392 4.320 -0.000 0.000 0.196 224 K C 0.126 176.735 176.600 0.016 0.000 1.039 224 K CA 0.199 56.475 56.287 -0.018 0.000 1.001 224 K CB 0.631 33.108 32.500 -0.038 0.000 0.795 224 K HN -0.089 nan 8.250 nan 0.000 0.495 225 V N 3.355 123.294 119.914 0.041 0.000 2.427 225 V HA 0.039 4.158 4.120 -0.000 0.000 0.268 225 V C -1.689 174.410 176.094 0.009 0.000 1.046 225 V CA -1.250 61.071 62.300 0.035 0.000 0.970 225 V CB 0.995 32.845 31.823 0.044 0.000 1.001 225 V HN 0.032 nan 8.190 nan 0.000 0.476 226 P HA -0.125 nan 4.420 nan 0.000 0.215 226 P C 0.655 177.952 177.300 -0.006 0.000 1.157 226 P CA 0.660 63.754 63.100 -0.009 0.000 0.868 226 P CB 0.167 31.860 31.700 -0.012 0.000 0.788 227 L N -0.274 120.947 121.223 -0.003 0.000 2.395 227 L HA 0.413 4.752 4.340 -0.000 0.000 0.268 227 L C 1.161 178.030 176.870 -0.002 0.000 1.223 227 L CA 0.603 55.441 54.840 -0.004 0.000 1.093 227 L CB -1.279 40.776 42.059 -0.007 0.000 1.349 227 L HN 0.333 nan 8.230 nan 0.000 0.427 228 G N 2.445 111.243 108.800 -0.002 0.000 2.213 228 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.226 228 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.226 228 G C 0.567 175.470 174.900 0.003 0.000 0.992 228 G CA -0.111 44.989 45.100 -0.000 0.000 0.632 228 G HN 0.493 nan 8.290 nan 0.000 0.511 229 R N -0.675 119.829 120.500 0.006 0.000 3.333 229 R HA -0.157 4.183 4.340 -0.000 0.000 0.256 229 R C 0.695 177.007 176.300 0.020 0.000 1.010 229 R CA 1.848 57.956 56.100 0.012 0.000 0.680 229 R CB -1.799 28.505 30.300 0.006 0.000 1.102 229 R HN 1.400 nan 8.270 nan 0.000 0.440 230 R N -0.668 119.844 120.500 0.020 0.000 2.692 230 R HA 0.292 4.632 4.340 -0.000 0.000 0.269 230 R C -0.767 175.542 176.300 0.015 0.000 1.030 230 R CA -0.821 55.291 56.100 0.020 0.000 0.882 230 R CB 0.991 31.297 30.300 0.010 0.000 1.250 230 R HN 0.220 nan 8.270 nan 0.000 0.465 231 E N 1.561 121.766 120.200 0.008 0.000 2.408 231 E HA 0.447 4.797 4.350 -0.000 0.000 0.259 231 E C -0.270 176.318 176.600 -0.021 0.000 1.110 231 E CA -0.586 55.806 56.400 -0.013 0.000 0.929 231 E CB 0.655 30.338 29.700 -0.028 0.000 0.971 231 E HN 0.636 nan 8.360 nan 0.000 0.438 232 A N 2.123 124.923 122.820 -0.033 0.000 2.407 232 A HA 0.239 4.558 4.320 -0.000 0.000 0.248 232 A C 0.390 177.954 177.584 -0.033 0.000 1.082 232 A CA -0.131 51.887 52.037 -0.031 0.000 0.785 232 A CB 0.316 19.294 19.000 -0.037 0.000 1.020 232 A HN 0.718 nan 8.150 nan 0.000 0.489 233 S N 1.404 117.089 115.700 -0.025 0.000 2.585 233 S HA 0.409 4.879 4.470 -0.000 0.000 0.273 233 S C 1.252 175.836 174.600 -0.027 0.000 1.339 233 S CA -0.089 58.097 58.200 -0.024 0.000 1.028 233 S CB 1.111 64.301 63.200 -0.016 0.000 0.906 233 S HN 1.672 nan 8.310 nan 0.000 0.528 234 A N 1.255 124.059 122.820 -0.027 0.000 1.978 234 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 234 A C 2.128 179.701 177.584 -0.018 0.000 1.170 234 A CA 1.777 53.799 52.037 -0.026 0.000 0.636 234 A CB -1.056 17.930 19.000 -0.023 0.000 0.810 234 A HN 1.019 nan 8.150 nan 0.000 0.448 235 E N -0.467 119.725 120.200 -0.013 0.000 2.106 235 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 235 E C 2.126 178.721 176.600 -0.007 0.000 0.984 235 E CA 1.153 57.548 56.400 -0.007 0.000 0.806 235 E CB -0.142 29.556 29.700 -0.004 0.000 0.750 235 E HN 0.771 nan 8.360 nan 0.000 0.458 236 Q N 0.033 119.826 119.800 -0.012 0.000 2.096 236 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 236 Q C 2.190 178.182 176.000 -0.014 0.000 0.982 236 Q CA 1.330 57.125 55.803 -0.014 0.000 0.850 236 Q CB 0.007 28.734 28.738 -0.018 0.000 0.901 236 Q HN 0.373 nan 8.270 nan 0.000 0.422 237 I N 0.465 121.024 120.570 -0.018 0.000 2.202 237 I HA -0.211 3.958 4.170 -0.000 0.000 0.242 237 I C 2.336 178.448 176.117 -0.008 0.000 1.091 237 I CA 1.313 62.603 61.300 -0.017 0.000 1.368 237 I CB -1.634 36.350 38.000 -0.027 0.000 1.058 237 I HN 0.130 nan 8.210 nan 0.000 0.410 238 A N 0.635 123.450 122.820 -0.009 0.000 1.940 238 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 238 A C 2.017 179.607 177.584 0.010 0.000 1.176 238 A CA 1.908 53.942 52.037 -0.005 0.000 0.631 238 A CB -0.649 18.347 19.000 -0.006 0.000 0.814 238 A HN 0.362 nan 8.150 nan 0.000 0.446 239 D N 0.050 120.459 120.400 0.014 0.000 2.133 239 D HA -0.138 4.501 4.640 -0.000 0.000 0.195 239 D C 2.219 178.557 176.300 0.063 0.000 0.997 239 D CA 1.668 55.686 54.000 0.030 0.000 0.840 239 D CB -0.329 40.479 40.800 0.013 0.000 0.947 239 D HN 0.452 nan 8.370 nan 0.000 0.452 240 A N 0.446 123.296 122.820 0.050 0.000 1.929 240 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 240 A C 2.572 180.227 177.584 0.118 0.000 1.176 240 A CA 0.942 53.035 52.037 0.092 0.000 0.628 240 A CB -0.628 18.399 19.000 0.045 0.000 0.816 240 A HN 0.132 nan 8.150 nan 0.000 0.444 241 V N 0.729 120.672 119.914 0.048 0.000 2.255 241 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 241 V C 2.432 178.528 176.094 0.004 0.000 1.051 241 V CA 1.988 64.293 62.300 0.009 0.000 1.018 241 V CB -0.730 31.076 31.823 -0.028 0.000 0.641 241 V HN 0.516 nan 8.190 nan 0.000 0.445 242 I N -0.336 120.247 120.570 0.022 0.000 2.208 242 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 242 I C 2.308 178.470 176.117 0.075 0.000 1.097 242 I CA 1.578 62.894 61.300 0.026 0.000 1.363 242 I CB -1.476 36.554 38.000 0.050 0.000 1.051 242 I HN 0.386 nan 8.210 nan 0.000 0.413 243 F N 1.764 121.710 119.950 -0.007 0.000 2.095 243 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 243 F C 2.319 178.122 175.800 0.006 0.000 1.104 243 F CA 1.719 59.721 58.000 0.004 0.000 1.232 243 F CB -0.613 38.388 39.000 0.002 0.000 0.987 243 F HN -0.032 nan 8.300 nan 0.000 0.475 244 L N 0.097 121.226 121.223 -0.157 0.000 2.201 244 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 244 L C 2.510 179.248 176.870 -0.220 0.000 1.105 244 L CA 1.147 55.820 54.840 -0.279 0.000 0.775 244 L CB -0.772 41.239 42.059 -0.079 0.000 0.913 244 L HN 0.322 nan 8.230 nan 0.000 0.440 245 V N -3.427 116.406 119.914 -0.136 0.000 2.951 245 V HA 0.020 4.139 4.120 -0.000 0.000 0.255 245 V C 1.552 177.620 176.094 -0.042 0.000 1.088 245 V CA 0.439 62.691 62.300 -0.081 0.000 1.109 245 V CB -0.565 31.200 31.823 -0.097 0.000 0.724 245 V HN 0.420 nan 8.190 nan 0.000 0.471 246 S N 0.910 116.560 115.700 -0.085 0.000 2.596 246 S HA 0.422 4.892 4.470 -0.000 0.000 0.260 246 S C 1.403 175.953 174.600 -0.083 0.000 1.336 246 S CA 0.226 58.399 58.200 -0.045 0.000 0.993 246 S CB 0.866 64.048 63.200 -0.030 0.000 0.923 246 S HN 0.746 nan 8.310 nan 0.000 0.567 247 G N 0.255 109.037 108.800 -0.030 0.000 2.679 247 G HA2 0.003 3.962 3.960 -0.000 0.000 0.212 247 G HA3 0.003 3.962 3.960 -0.000 0.000 0.212 247 G C 1.090 175.972 174.900 -0.030 0.000 1.137 247 G CA 0.316 45.402 45.100 -0.024 0.000 0.787 247 G HN 0.708 nan 8.290 nan 0.000 0.534 248 S N 0.198 115.870 115.700 -0.045 0.000 2.561 248 S HA 0.248 4.718 4.470 -0.000 0.000 0.225 248 S C 1.836 176.363 174.600 -0.121 0.000 0.977 248 S CA 0.540 58.741 58.200 0.002 0.000 0.926 248 S CB 0.290 63.584 63.200 0.157 0.000 0.769 248 S HN 0.497 nan 8.310 nan 0.000 0.533 249 A N 0.553 123.178 122.820 -0.325 0.000 2.594 249 A HA 0.294 4.614 4.320 -0.000 0.000 0.287 249 A C 1.457 178.959 177.584 -0.138 0.000 1.227 249 A CA -0.384 51.422 52.037 -0.385 0.000 0.952 249 A CB 0.068 18.605 19.000 -0.772 0.000 1.161 249 A HN 0.168 nan 8.150 nan 0.000 0.524 250 Q N -1.312 118.463 119.800 -0.042 0.000 2.364 250 Q HA -0.151 4.189 4.340 -0.000 0.000 0.209 250 Q C 0.774 176.824 176.000 0.083 0.000 0.977 250 Q CA 1.302 57.115 55.803 0.016 0.000 0.885 250 Q CB -0.180 28.582 28.738 0.041 0.000 0.941 250 Q HN 0.878 nan 8.270 nan 0.000 0.464 251 Y N -0.146 120.137 120.300 -0.029 0.000 2.458 251 Y HA 0.246 4.796 4.550 -0.001 0.000 0.256 251 Y C 0.435 176.329 175.900 -0.009 0.000 1.159 251 Y CA -0.345 57.749 58.100 -0.010 0.000 1.261 251 Y CB 0.684 39.145 38.460 0.003 0.000 1.119 251 Y HN -0.113 nan 8.280 nan 0.000 0.524 252 I N 1.257 121.844 120.570 0.028 0.000 2.337 252 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 252 I C 0.146 176.227 176.117 -0.060 0.000 1.046 252 I CA 0.222 61.521 61.300 -0.003 0.000 1.324 252 I CB 0.857 38.864 38.000 0.011 0.000 1.409 252 I HN -0.029 nan 8.210 nan 0.000 0.494 253 T N 3.528 118.039 114.554 -0.072 0.000 2.932 253 T HA 0.528 4.878 4.350 -0.000 0.000 0.318 253 T C 0.415 175.088 174.700 -0.045 0.000 1.265 253 T CA 0.307 62.368 62.100 -0.065 0.000 1.036 253 T CB 1.524 70.341 68.868 -0.086 0.000 1.209 253 T HN 0.919 nan 8.240 nan 0.000 0.484 254 G N 2.219 111.001 108.800 -0.030 0.000 2.155 254 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 254 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 254 G C 0.108 175.004 174.900 -0.006 0.000 0.983 254 G CA 0.499 45.588 45.100 -0.017 0.000 0.676 254 G HN 1.000 nan 8.290 nan 0.000 0.528 255 S N -0.392 115.308 115.700 -0.001 0.000 2.565 255 S HA 0.787 5.257 4.470 -0.000 0.000 0.290 255 S C 0.058 174.666 174.600 0.014 0.000 1.150 255 S CA -0.493 57.717 58.200 0.017 0.000 1.058 255 S CB 1.979 65.203 63.200 0.041 0.000 1.032 255 S HN 0.385 nan 8.310 nan 0.000 0.510 256 I N 2.589 123.167 120.570 0.014 0.000 2.466 256 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 256 I C -0.964 175.163 176.117 0.017 0.000 1.026 256 I CA -0.488 60.816 61.300 0.006 0.000 1.078 256 I CB 1.469 39.461 38.000 -0.013 0.000 1.249 256 I HN 0.451 nan 8.210 nan 0.000 0.429 257 I N 6.183 126.768 120.570 0.024 0.000 2.330 257 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 257 I C 0.076 176.197 176.117 0.006 0.000 1.001 257 I CA -0.729 60.588 61.300 0.027 0.000 1.193 257 I CB 1.097 39.131 38.000 0.058 0.000 1.345 257 I HN 0.448 nan 8.210 nan 0.000 0.461 258 K N 4.570 124.968 120.400 -0.002 0.000 2.270 258 K HA 0.465 4.785 4.320 -0.000 0.000 0.276 258 K C -0.598 175.993 176.600 -0.014 0.000 1.023 258 K CA -0.287 55.993 56.287 -0.011 0.000 0.955 258 K CB 1.522 34.016 32.500 -0.009 0.000 0.975 258 K HN 0.360 nan 8.250 nan 0.000 0.471 259 V N 3.941 123.843 119.914 -0.019 0.000 2.462 259 V HA 0.042 4.162 4.120 -0.000 0.000 0.257 259 V C -0.531 175.548 176.094 -0.026 0.000 0.944 259 V CA -0.485 61.801 62.300 -0.023 0.000 0.903 259 V CB 0.554 32.363 31.823 -0.023 0.000 1.128 259 V HN 0.933 nan 8.190 nan 0.000 0.486 260 D N 1.015 121.403 120.400 -0.019 0.000 2.520 260 D HA 0.153 4.793 4.640 -0.000 0.000 0.223 260 D C 1.378 177.675 176.300 -0.005 0.000 1.186 260 D CA 0.472 54.463 54.000 -0.016 0.000 0.821 260 D CB 0.831 41.624 40.800 -0.010 0.000 1.072 260 D HN 0.608 nan 8.370 nan 0.000 0.518 261 G N 0.625 109.421 108.800 -0.008 0.000 2.233 261 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.270 261 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.270 261 G C 1.252 176.153 174.900 0.000 0.000 1.011 261 G CA 0.806 45.903 45.100 -0.005 0.000 0.762 261 G HN 1.451 nan 8.290 nan 0.000 0.511 262 G N -1.858 106.943 108.800 0.001 0.000 2.157 262 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.248 262 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.248 262 G C 1.145 176.052 174.900 0.011 0.000 0.979 262 G CA 1.040 46.142 45.100 0.003 0.000 0.650 262 G HN 1.627 nan 8.290 nan 0.000 0.529 263 L N 2.055 123.292 121.223 0.023 0.000 2.083 263 L HA 0.052 4.392 4.340 -0.000 0.000 0.209 263 L C 2.835 179.736 176.870 0.052 0.000 1.083 263 L CA 3.308 58.177 54.840 0.048 0.000 0.752 263 L CB -0.518 41.588 42.059 0.079 0.000 0.899 263 L HN 0.776 nan 8.230 nan 0.000 0.433 264 S N -1.373 114.352 115.700 0.042 0.000 2.515 264 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 264 S C 1.692 176.315 174.600 0.037 0.000 0.987 264 S CA 0.930 59.157 58.200 0.045 0.000 0.936 264 S CB -0.775 62.446 63.200 0.034 0.000 0.766 264 S HN 0.530 nan 8.310 nan 0.000 0.528 265 L N 1.336 122.573 121.223 0.024 0.000 2.591 265 L HA 0.295 4.634 4.340 -0.000 0.000 0.228 265 L C -0.093 176.781 176.870 0.006 0.000 1.133 265 L CA -0.200 54.653 54.840 0.021 0.000 0.880 265 L CB -0.077 41.990 42.059 0.014 0.000 1.033 265 L HN 0.143 nan 8.230 nan 0.000 0.450 266 V N 0.777 120.682 119.914 -0.015 0.000 2.385 266 V HA 0.089 4.209 4.120 -0.000 0.000 0.269 266 V C 0.195 176.247 176.094 -0.070 0.000 1.043 266 V CA -0.841 61.402 62.300 -0.095 0.000 0.906 266 V CB 0.231 31.991 31.823 -0.105 0.000 0.995 266 V HN 0.381 nan 8.190 nan 0.000 0.467 267 H N 3.642 122.717 119.070 0.009 0.000 2.671 267 H HA 0.665 5.220 4.556 -0.000 0.000 0.372 267 H C 0.484 175.810 175.328 -0.003 0.000 1.227 267 H CA 0.064 56.117 56.048 0.007 0.000 1.426 267 H CB 0.353 30.118 29.762 0.006 0.000 1.480 267 H HN 0.736 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.963 122.820 0.239 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.122 52.037 0.142 0.000 0.836 268 A CB 0.000 19.054 19.000 0.090 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486