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 1hjx_1_D DATA FIRST_RESID 22 DATA SEQUENCE YKLVcYYTSW SQYREGDGSC FPDALDRFLc THIIYSFANI SNDHIDTWEW DATA SEQUENCE NDVTLYGMLN TLKNRNPNLK TLLSVGGWNF GSQRFSKIAS NTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKQHFT TLIKEMKAEF IKEAXXGKKQ DATA SEQUENCE LLLSAALSAG KVTIDSSYDI AKISQHLDFI SIMTYDFHGA WRGTTGHHSP DATA SEQUENCE LFRGQEDASP DRFSNTDYAV GYMLRLGAPA SKLVMGIPTF GRSFTLASSE DATA SEQUENCE TGVGAPISGP GIPGRFTKEA GTLAYYEIcD FLRGATVHRI LGQQVPYATK DATA SEQUENCE GNQWVGYDDQ ESVKSKVQYL KDRQLAGAMV WALDLDDFQG SFcGQDLRFP DATA SEQUENCE LTNAIKDALA AT 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.886 175.900 -0.024 0.000 1.272 22 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 22 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 23 K N 2.296 122.751 120.400 0.091 0.000 2.174 23 K HA 0.632 4.952 4.320 0.000 0.000 0.275 23 K C -1.251 175.334 176.600 -0.025 0.000 1.015 23 K CA -0.918 55.349 56.287 -0.033 0.000 0.933 23 K CB 1.440 33.737 32.500 -0.338 0.000 1.025 23 K HN 0.418 nan 8.250 nan 0.000 0.463 24 L N 3.546 124.773 121.223 0.006 0.000 2.417 24 L HA 0.245 4.585 4.340 0.000 0.000 0.259 24 L C -1.370 175.496 176.870 -0.007 0.000 1.023 24 L CA -0.605 54.238 54.840 0.004 0.000 0.901 24 L CB 1.383 43.462 42.059 0.034 0.000 1.227 24 L HN 0.290 nan 8.230 nan 0.000 0.454 25 V N 4.070 123.936 119.914 -0.080 0.000 2.385 25 V HA 0.384 4.504 4.120 0.000 0.000 0.269 25 V C -0.042 176.047 176.094 -0.009 0.000 1.043 25 V CA -0.286 61.961 62.300 -0.088 0.000 0.906 25 V CB 0.853 32.546 31.823 -0.217 0.000 0.995 25 V HN 0.824 nan 8.190 nan 0.000 0.467 26 c N 5.101 123.677 118.600 -0.039 0.000 2.417 26 c HA 0.628 5.198 4.570 0.000 0.000 0.324 26 c C -0.311 173.712 174.090 -0.112 0.000 1.240 26 c CA -1.227 55.091 56.329 -0.020 0.000 1.632 26 c CB 0.674 43.162 42.510 -0.037 0.000 2.241 26 c HN 0.745 nan 8.230 nan 0.000 0.499 27 Y N 1.020 121.285 120.300 -0.059 0.000 2.334 27 Y HA 0.465 5.015 4.550 0.000 0.000 0.328 27 Y C -0.096 175.574 175.900 -0.384 0.000 1.130 27 Y CA -0.009 57.957 58.100 -0.224 0.000 1.163 27 Y CB 0.771 38.996 38.460 -0.392 0.000 1.207 27 Y HN 0.708 nan 8.280 nan 0.000 0.471 28 Y N 2.693 122.782 120.300 -0.352 0.000 2.350 28 Y HA 0.434 4.984 4.550 0.000 0.000 0.338 28 Y C -0.493 174.953 175.900 -0.757 0.000 0.961 28 Y CA -1.276 56.519 58.100 -0.509 0.000 1.100 28 Y CB 1.242 39.470 38.460 -0.387 0.000 1.179 28 Y HN 0.619 nan 8.280 nan 0.000 0.454 29 T N 1.701 115.213 114.554 -1.736 0.000 2.743 29 T HA 0.236 4.586 4.350 0.000 0.000 0.292 29 T C 1.046 174.643 174.700 -1.838 0.000 0.972 29 T CA -0.082 60.893 62.100 -1.876 0.000 0.967 29 T CB 1.103 68.466 68.868 -2.508 0.000 0.926 29 T HN 0.770 nan 8.240 nan 0.000 0.459 30 S N 2.469 117.458 115.700 -1.186 0.000 2.440 30 S HA -0.165 4.305 4.470 0.000 0.000 0.240 30 S C 1.457 175.903 174.600 -0.257 0.000 1.014 30 S CA 0.894 58.750 58.200 -0.573 0.000 0.980 30 S CB -0.995 62.166 63.200 -0.064 0.000 0.775 30 S HN 1.022 nan 8.310 nan 0.000 0.499 31 W N 2.426 123.618 121.300 -0.180 0.000 3.180 31 W HA 0.393 5.053 4.660 0.000 0.000 0.254 31 W C 1.720 178.244 176.519 0.008 0.000 1.318 31 W CA 0.059 57.462 57.345 0.097 0.000 1.608 31 W CB -0.769 28.773 29.460 0.137 0.000 1.124 31 W HN 0.328 nan 8.180 nan 0.000 0.694 32 S N 0.697 116.067 115.700 -0.549 0.000 2.489 32 S HA -0.219 4.251 4.470 0.000 0.000 0.228 32 S C 1.798 176.210 174.600 -0.314 0.000 0.995 32 S CA 0.872 58.807 58.200 -0.441 0.000 0.934 32 S CB -0.698 62.099 63.200 -0.671 0.000 0.771 32 S HN 0.670 nan 8.310 nan 0.000 0.522 33 Q N 0.338 119.824 119.800 -0.523 0.000 2.124 33 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 33 Q C 1.225 176.980 176.000 -0.407 0.000 0.977 33 Q CA 1.458 56.793 55.803 -0.779 0.000 0.850 33 Q CB -1.054 26.890 28.738 -1.324 0.000 0.901 33 Q HN 0.666 nan 8.270 nan 0.000 0.429 34 Y N 1.330 121.652 120.300 0.037 0.000 2.680 34 Y HA 0.082 4.632 4.550 0.000 0.000 0.303 34 Y C 0.466 176.466 175.900 0.167 0.000 1.166 34 Y CA 0.033 58.224 58.100 0.152 0.000 1.344 34 Y CB -0.141 38.429 38.460 0.184 0.000 1.002 34 Y HN -0.005 nan 8.280 nan 0.000 0.537 35 R N 1.735 122.379 120.500 0.239 0.000 2.489 35 R HA 0.041 4.381 4.340 0.000 0.000 0.287 35 R C 0.336 176.814 176.300 0.298 0.000 1.053 35 R CA -0.284 55.980 56.100 0.274 0.000 1.036 35 R CB 0.372 30.839 30.300 0.278 0.000 0.966 35 R HN 0.285 nan 8.270 nan 0.000 0.432 36 E N 1.420 121.793 120.200 0.288 0.000 2.481 36 E HA -0.061 4.289 4.350 0.000 0.000 0.263 36 E C 1.034 177.854 176.600 0.367 0.000 0.992 36 E CA 1.047 57.602 56.400 0.259 0.000 0.938 36 E CB 0.473 30.255 29.700 0.137 0.000 0.933 36 E HN 0.699 nan 8.360 nan 0.000 0.453 37 G N 4.403 113.374 108.800 0.284 0.000 2.684 37 G HA2 -0.427 3.533 3.960 0.000 0.000 0.332 37 G HA3 -0.427 3.533 3.960 0.000 0.000 0.332 37 G C 0.639 175.707 174.900 0.279 0.000 1.306 37 G CA 0.588 45.861 45.100 0.288 0.000 1.002 37 G HN 0.808 nan 8.290 nan 0.000 0.545 38 D N 1.633 122.190 120.400 0.261 0.000 2.378 38 D HA 0.014 4.654 4.640 0.000 0.000 0.222 38 D C 2.336 178.581 176.300 -0.092 0.000 0.980 38 D CA 1.288 55.317 54.000 0.048 0.000 0.907 38 D CB -0.603 40.183 40.800 -0.022 0.000 0.899 38 D HN 0.532 nan 8.370 nan 0.000 0.527 39 G N 0.471 109.326 108.800 0.092 0.000 2.464 39 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 39 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 39 G C 0.872 175.951 174.900 0.300 0.000 1.138 39 G CA 0.003 45.181 45.100 0.129 0.000 0.793 39 G HN 0.220 nan 8.290 nan 0.000 0.539 40 S N -0.445 115.436 115.700 0.302 0.000 2.544 40 S HA 0.207 4.677 4.470 0.000 0.000 0.290 40 S C -0.211 174.561 174.600 0.286 0.000 1.276 40 S CA -0.395 57.959 58.200 0.255 0.000 1.075 40 S CB 0.022 63.410 63.200 0.314 0.000 0.849 40 S HN 0.313 nan 8.310 nan 0.000 0.494 41 C N 7.294 126.589 119.300 -0.010 0.000 2.364 41 C HA 0.745 5.205 4.460 0.000 0.000 0.324 41 C C -0.970 173.924 174.990 -0.161 0.000 1.234 41 C CA -0.865 58.028 59.018 -0.209 0.000 1.417 41 C CB -0.839 26.455 27.740 -0.743 0.000 2.101 41 C HN 0.880 nan 8.230 nan 0.000 0.466 42 F N 5.458 125.377 119.950 -0.052 0.000 2.507 42 F HA 0.467 4.994 4.527 0.000 0.000 0.327 42 F C -1.447 174.192 175.800 -0.269 0.000 1.068 42 F CA -1.947 56.011 58.000 -0.069 0.000 0.965 42 F CB 1.547 40.515 39.000 -0.052 0.000 1.192 42 F HN 0.374 nan 8.300 nan 0.000 0.476 43 P HA -0.177 nan 4.420 nan 0.000 0.221 43 P C 0.755 177.935 177.300 -0.200 0.000 1.145 43 P CA 1.363 64.152 63.100 -0.518 0.000 0.795 43 P CB 0.006 31.445 31.700 -0.434 0.000 0.775 44 D N -0.720 119.648 120.400 -0.054 0.000 2.348 44 D HA -0.044 4.596 4.640 0.000 0.000 0.216 44 D C 1.468 177.781 176.300 0.021 0.000 0.970 44 D CA 0.721 54.707 54.000 -0.024 0.000 0.889 44 D CB -0.867 39.926 40.800 -0.012 0.000 0.912 44 D HN 0.119 nan 8.370 nan 0.000 0.524 45 A N 0.220 123.077 122.820 0.063 0.000 2.218 45 A HA 0.237 4.557 4.320 0.000 0.000 0.209 45 A C 1.190 178.926 177.584 0.252 0.000 1.168 45 A CA -0.238 51.902 52.037 0.173 0.000 0.804 45 A CB -0.303 18.852 19.000 0.258 0.000 0.834 45 A HN 0.219 nan 8.150 nan 0.000 0.482 46 L N 0.056 121.341 121.223 0.104 0.000 2.439 46 L HA 0.248 4.588 4.340 0.000 0.000 0.261 46 L C -0.090 176.771 176.870 -0.014 0.000 1.153 46 L CA -0.701 54.181 54.840 0.069 0.000 0.808 46 L CB 0.492 42.462 42.059 -0.147 0.000 1.126 46 L HN 0.123 nan 8.230 nan 0.000 0.460 47 D N 1.086 121.379 120.400 -0.179 0.000 2.380 47 D HA 0.098 4.738 4.640 0.000 0.000 0.230 47 D C 1.205 177.347 176.300 -0.263 0.000 1.154 47 D CA -0.537 53.373 54.000 -0.150 0.000 0.859 47 D CB 0.955 41.682 40.800 -0.120 0.000 1.045 47 D HN 0.489 nan 8.370 nan 0.000 0.495 48 R N 2.578 122.865 120.500 -0.355 0.000 2.211 48 R HA -0.148 4.192 4.340 0.000 0.000 0.240 48 R C 0.570 176.519 176.300 -0.586 0.000 1.144 48 R CA 1.292 57.071 56.100 -0.537 0.000 0.992 48 R CB -0.417 29.427 30.300 -0.761 0.000 0.869 48 R HN 0.259 nan 8.270 nan 0.000 0.462 49 F N -0.127 119.789 119.950 -0.058 0.000 2.641 49 F HA 0.246 4.774 4.527 0.000 0.000 0.302 49 F C 1.361 177.127 175.800 -0.056 0.000 1.098 49 F CA -0.847 57.126 58.000 -0.045 0.000 1.318 49 F CB 0.185 39.172 39.000 -0.022 0.000 1.035 49 F HN -0.043 nan 8.300 nan 0.000 0.551 50 L N -0.271 120.946 121.223 -0.010 0.000 2.007 50 L HA 0.054 4.394 4.340 0.000 0.000 0.205 50 L C 0.833 177.681 176.870 -0.036 0.000 1.073 50 L CA 1.411 56.215 54.840 -0.060 0.000 0.744 50 L CB -0.166 41.740 42.059 -0.256 0.000 0.898 50 L HN 0.079 nan 8.230 nan 0.000 0.435 51 c N -1.287 117.275 118.600 -0.065 0.000 2.401 51 c HA 0.472 5.043 4.570 0.000 0.000 0.356 51 c C 2.010 176.109 174.090 0.015 0.000 1.192 51 c CA -0.010 56.308 56.329 -0.018 0.000 2.028 51 c CB 1.215 43.701 42.510 -0.039 0.000 2.344 51 c HN 0.623 nan 8.230 nan 0.000 0.525 52 T N -1.816 112.787 114.554 0.082 0.000 2.978 52 T HA 0.024 4.374 4.350 0.000 0.000 0.262 52 T C 0.169 174.849 174.700 -0.033 0.000 1.063 52 T CA 1.131 63.283 62.100 0.087 0.000 1.140 52 T CB -0.237 68.779 68.868 0.246 0.000 0.886 52 T HN 0.799 nan 8.240 nan 0.000 0.470 53 H N -0.339 118.708 119.070 -0.038 0.000 2.759 53 H HA 0.670 5.226 4.556 0.000 0.000 0.354 53 H C -1.055 174.245 175.328 -0.047 0.000 1.074 53 H CA -1.132 54.906 56.048 -0.017 0.000 1.226 53 H CB 1.354 31.117 29.762 0.002 0.000 1.648 53 H HN 0.188 nan 8.280 nan 0.000 0.529 54 I N 3.922 124.533 120.570 0.069 0.000 2.433 54 I HA 0.374 4.544 4.170 0.000 0.000 0.292 54 I C -0.407 175.726 176.117 0.026 0.000 1.001 54 I CA -0.573 60.730 61.300 0.005 0.000 1.119 54 I CB 1.623 39.614 38.000 -0.016 0.000 1.289 54 I HN 0.387 nan 8.210 nan 0.000 0.438 55 I N 5.863 126.371 120.570 -0.103 0.000 2.406 55 I HA 0.272 4.442 4.170 0.000 0.000 0.290 55 I C -0.916 175.216 176.117 0.025 0.000 0.999 55 I CA -0.793 60.441 61.300 -0.111 0.000 1.124 55 I CB 1.787 39.488 38.000 -0.499 0.000 1.289 55 I HN 0.482 nan 8.210 nan 0.000 0.441 56 Y N 5.256 125.567 120.300 0.018 0.000 2.313 56 Y HA 0.393 4.943 4.550 0.000 0.000 0.332 56 Y C -0.154 175.745 175.900 -0.001 0.000 1.071 56 Y CA 0.153 58.309 58.100 0.094 0.000 1.169 56 Y CB 1.139 39.731 38.460 0.220 0.000 1.192 56 Y HN 0.533 nan 8.280 nan 0.000 0.487 57 S N 5.888 121.445 115.700 -0.239 0.000 2.557 57 S HA 0.614 5.084 4.470 0.000 0.000 0.291 57 S C -1.552 172.914 174.600 -0.224 0.000 1.116 57 S CA -0.617 57.308 58.200 -0.458 0.000 0.992 57 S CB 1.083 63.524 63.200 -1.266 0.000 1.028 57 S HN 0.513 nan 8.310 nan 0.000 0.484 58 F N 0.966 121.081 119.950 0.276 0.000 2.620 58 F HA 0.803 5.330 4.527 0.000 0.000 0.320 58 F C 0.439 176.470 175.800 0.386 0.000 1.069 58 F CA -0.868 57.285 58.000 0.255 0.000 0.953 58 F CB 1.422 40.439 39.000 0.028 0.000 1.322 58 F HN 0.688 nan 8.300 nan 0.000 0.479 59 A N 1.345 124.536 122.820 0.618 0.000 2.269 59 A HA 0.655 4.975 4.320 0.000 0.000 0.319 59 A C -0.716 177.271 177.584 0.672 0.000 1.110 59 A CA -0.395 51.972 52.037 0.551 0.000 0.847 59 A CB 0.887 20.060 19.000 0.288 0.000 1.161 59 A HN 0.741 nan 8.150 nan 0.000 0.497 60 N N -1.068 117.973 118.700 0.568 0.000 2.592 60 N HA 0.695 5.435 4.740 0.000 0.000 0.292 60 N C -1.314 174.368 175.510 0.287 0.000 1.260 60 N CA -0.548 52.788 53.050 0.477 0.000 0.910 60 N CB 1.021 39.604 38.487 0.159 0.000 1.257 60 N HN 0.469 nan 8.380 nan 0.000 0.569 61 I N 0.646 121.281 120.570 0.108 0.000 2.497 61 I HA 0.283 4.453 4.170 0.000 0.000 0.284 61 I C -1.001 175.064 176.117 -0.086 0.000 1.060 61 I CA -0.422 60.911 61.300 0.056 0.000 1.071 61 I CB 1.734 39.728 38.000 -0.011 0.000 1.216 61 I HN 0.278 nan 8.210 nan 0.000 0.442 62 S N 5.040 120.739 115.700 -0.002 0.000 2.532 62 S HA 0.393 4.863 4.470 0.000 0.000 0.299 62 S C 0.096 174.732 174.600 0.059 0.000 1.105 62 S CA -0.669 57.515 58.200 -0.025 0.000 1.018 62 S CB 1.390 64.575 63.200 -0.026 0.000 1.021 62 S HN 0.736 nan 8.310 nan 0.000 0.483 63 N N 2.703 121.419 118.700 0.027 0.000 2.727 63 N HA -0.168 4.572 4.740 0.000 0.000 0.249 63 N C -0.721 174.846 175.510 0.095 0.000 1.048 63 N CA 1.086 54.183 53.050 0.077 0.000 0.714 63 N CB -1.213 37.356 38.487 0.136 0.000 0.959 63 N HN 0.855 nan 8.380 nan 0.000 0.544 64 D N -2.042 118.366 120.400 0.013 0.000 3.039 64 D HA -0.210 4.430 4.640 0.000 0.000 0.222 64 D C -0.158 176.119 176.300 -0.038 0.000 1.179 64 D CA 1.325 55.308 54.000 -0.028 0.000 0.880 64 D CB -1.230 39.519 40.800 -0.085 0.000 1.115 64 D HN 0.662 nan 8.370 nan 0.000 0.416 65 H N -0.355 118.800 119.070 0.141 0.000 2.524 65 H HA 0.456 5.012 4.556 0.000 0.000 0.353 65 H C 0.578 175.995 175.328 0.150 0.000 1.136 65 H CA -0.826 55.308 56.048 0.143 0.000 1.193 65 H CB 1.804 31.632 29.762 0.110 0.000 1.558 65 H HN 0.068 nan 8.280 nan 0.000 0.515 66 I N 2.381 123.054 120.570 0.173 0.000 2.618 66 I HA -0.068 4.102 4.170 0.000 0.000 0.284 66 I C -0.346 175.634 176.117 -0.229 0.000 1.146 66 I CA 0.684 61.967 61.300 -0.027 0.000 1.425 66 I CB 0.088 37.892 38.000 -0.326 0.000 1.383 66 I HN 0.615 nan 8.210 nan 0.000 0.562 67 D N 4.288 124.626 120.400 -0.103 0.000 2.596 67 D HA 0.338 4.978 4.640 0.000 0.000 0.234 67 D C -0.671 175.784 176.300 0.257 0.000 1.181 67 D CA -0.234 53.841 54.000 0.124 0.000 0.856 67 D CB 1.786 42.694 40.800 0.181 0.000 1.498 67 D HN 0.600 nan 8.370 nan 0.000 0.446 68 T N -0.982 113.845 114.554 0.454 0.000 2.795 68 T HA 0.015 4.366 4.350 0.000 0.000 0.314 68 T C 0.453 175.376 174.700 0.373 0.000 1.069 68 T CA -0.293 62.070 62.100 0.438 0.000 1.071 68 T CB 0.806 69.816 68.868 0.237 0.000 0.988 68 T HN 0.548 nan 8.240 nan 0.000 0.543 69 W N 0.413 121.866 121.300 0.254 0.000 3.127 69 W HA 0.245 4.905 4.660 0.000 0.000 0.248 69 W C 0.089 176.742 176.519 0.225 0.000 1.058 69 W CA 0.102 57.593 57.345 0.243 0.000 1.783 69 W CB 0.221 29.880 29.460 0.332 0.000 1.030 69 W HN 0.577 nan 8.180 nan 0.000 0.653 70 E N 1.878 122.404 120.200 0.543 0.000 2.301 70 E HA 0.008 4.358 4.350 0.000 0.000 0.275 70 E C 1.412 178.116 176.600 0.173 0.000 1.030 70 E CA -0.251 56.383 56.400 0.389 0.000 0.852 70 E CB 0.170 30.071 29.700 0.334 0.000 1.060 70 E HN 0.279 nan 8.360 nan 0.000 0.401 71 W N 4.686 126.106 121.300 0.200 0.000 2.305 71 W HA -0.231 4.429 4.660 0.000 0.000 0.308 71 W C 0.676 177.255 176.519 0.099 0.000 1.226 71 W CA 1.425 58.846 57.345 0.127 0.000 1.253 71 W CB -0.776 28.761 29.460 0.128 0.000 1.146 71 W HN 0.405 nan 8.180 nan 0.000 0.507 72 N N 0.964 119.047 118.700 -1.029 0.000 2.313 72 N HA -0.079 4.661 4.740 0.000 0.000 0.207 72 N C 0.644 175.849 175.510 -0.508 0.000 1.141 72 N CA 0.538 53.016 53.050 -0.953 0.000 0.830 72 N CB -0.730 36.693 38.487 -1.773 0.000 1.008 72 N HN -0.002 nan 8.380 nan 0.000 0.481 73 D N 1.122 121.295 120.400 -0.378 0.000 2.133 73 D HA -0.129 4.511 4.640 0.000 0.000 0.192 73 D C 1.800 177.541 176.300 -0.932 0.000 1.001 73 D CA 1.090 54.789 54.000 -0.501 0.000 0.844 73 D CB 0.076 40.625 40.800 -0.418 0.000 0.944 73 D HN 0.131 nan 8.370 nan 0.000 0.447 74 V N 0.671 120.161 119.914 -0.707 0.000 2.594 74 V HA -0.212 3.908 4.120 0.000 0.000 0.253 74 V C 2.392 178.322 176.094 -0.275 0.000 1.069 74 V CA 1.825 63.796 62.300 -0.548 0.000 1.082 74 V CB -0.825 30.866 31.823 -0.219 0.000 0.680 74 V HN 0.202 nan 8.190 nan 0.000 0.469 75 T N 0.231 114.645 114.554 -0.233 0.000 2.812 75 T HA -0.037 4.313 4.350 0.000 0.000 0.264 75 T C 1.835 176.494 174.700 -0.068 0.000 1.042 75 T CA 0.998 63.028 62.100 -0.117 0.000 1.140 75 T CB -0.225 68.577 68.868 -0.111 0.000 0.870 75 T HN 0.200 nan 8.240 nan 0.000 0.445 76 L N 0.287 121.462 121.223 -0.080 0.000 2.141 76 L HA 0.046 4.386 4.340 0.000 0.000 0.209 76 L C 2.159 179.120 176.870 0.153 0.000 1.094 76 L CA 1.332 56.229 54.840 0.095 0.000 0.763 76 L CB -1.169 41.046 42.059 0.260 0.000 0.908 76 L HN 0.256 nan 8.230 nan 0.000 0.437 77 Y N -0.064 120.151 120.300 -0.142 0.000 2.165 77 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 77 Y C 2.518 178.282 175.900 -0.227 0.000 1.155 77 Y CA 0.893 58.832 58.100 -0.268 0.000 1.164 77 Y CB -1.532 36.734 38.460 -0.324 0.000 0.978 77 Y HN 0.184 nan 8.280 nan 0.000 0.513 78 G N -0.526 108.284 108.800 0.017 0.000 2.421 78 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 78 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 78 G C 1.751 176.623 174.900 -0.047 0.000 1.171 78 G CA 1.103 46.181 45.100 -0.037 0.000 0.775 78 G HN 0.309 nan 8.290 nan 0.000 0.543 79 M N -0.299 119.288 119.600 -0.021 0.000 2.080 79 M HA -0.040 4.440 4.480 0.000 0.000 0.260 79 M C 2.460 178.721 176.300 -0.064 0.000 1.068 79 M CA 1.114 56.393 55.300 -0.034 0.000 1.109 79 M CB -0.515 32.081 32.600 -0.006 0.000 1.342 79 M HN 0.272 nan 8.290 nan 0.000 0.405 80 L N 1.275 122.468 121.223 -0.049 0.000 1.970 80 L HA -0.200 4.140 4.340 0.000 0.000 0.212 80 L C 1.977 178.788 176.870 -0.099 0.000 1.071 80 L CA 1.988 56.787 54.840 -0.068 0.000 0.751 80 L CB -1.003 41.086 42.059 0.050 0.000 0.889 80 L HN 0.291 nan 8.230 nan 0.000 0.432 81 N N -1.021 117.597 118.700 -0.137 0.000 2.453 81 N HA -0.129 4.611 4.740 0.000 0.000 0.183 81 N C 1.587 177.025 175.510 -0.120 0.000 1.041 81 N CA 1.470 54.426 53.050 -0.157 0.000 0.900 81 N CB -0.290 38.056 38.487 -0.235 0.000 0.961 81 N HN 0.481 nan 8.380 nan 0.000 0.443 82 T N 1.915 116.407 114.554 -0.104 0.000 2.788 82 T HA -0.014 4.336 4.350 0.000 0.000 0.268 82 T C 2.084 176.723 174.700 -0.102 0.000 1.044 82 T CA 0.517 62.564 62.100 -0.089 0.000 1.139 82 T CB -0.131 68.692 68.868 -0.074 0.000 0.867 82 T HN 0.210 nan 8.240 nan 0.000 0.454 83 L N 0.509 121.658 121.223 -0.123 0.000 2.187 83 L HA -0.122 4.218 4.340 0.000 0.000 0.213 83 L C 2.489 179.256 176.870 -0.172 0.000 1.100 83 L CA 1.263 56.004 54.840 -0.166 0.000 0.765 83 L CB -0.563 41.385 42.059 -0.185 0.000 0.904 83 L HN 0.231 nan 8.230 nan 0.000 0.437 84 K N 0.097 120.421 120.400 -0.127 0.000 2.365 84 K HA -0.077 4.243 4.320 0.000 0.000 0.199 84 K C 1.629 178.186 176.600 -0.071 0.000 1.045 84 K CA 0.822 57.048 56.287 -0.100 0.000 0.962 84 K CB -0.200 32.249 32.500 -0.085 0.000 0.759 84 K HN 0.513 nan 8.250 nan 0.000 0.469 85 N N 0.696 119.354 118.700 -0.070 0.000 2.104 85 N HA -0.192 4.548 4.740 0.000 0.000 0.190 85 N C 1.893 177.394 175.510 -0.014 0.000 1.024 85 N CA 0.904 53.929 53.050 -0.041 0.000 0.853 85 N CB -0.025 38.437 38.487 -0.042 0.000 1.008 85 N HN 0.015 nan 8.380 nan 0.000 0.424 86 R N 0.847 121.334 120.500 -0.022 0.000 2.210 86 R HA 0.136 4.476 4.340 0.000 0.000 0.203 86 R C -0.359 176.033 176.300 0.153 0.000 1.010 86 R CA 0.422 56.558 56.100 0.061 0.000 1.008 86 R CB 0.177 30.511 30.300 0.057 0.000 0.923 86 R HN 0.039 nan 8.270 nan 0.000 0.469 87 N N 0.062 118.786 118.700 0.040 0.000 2.564 87 N HA 0.224 4.964 4.740 0.000 0.000 0.248 87 N C -2.324 173.215 175.510 0.049 0.000 0.986 87 N CA -2.475 50.656 53.050 0.134 0.000 0.921 87 N CB 1.776 40.257 38.487 -0.011 0.000 1.136 87 N HN -0.146 nan 8.380 nan 0.000 0.509 88 P HA -0.048 nan 4.420 nan 0.000 0.215 88 P C 0.476 177.777 177.300 0.002 0.000 1.153 88 P CA 1.367 64.480 63.100 0.020 0.000 0.853 88 P CB 0.340 32.055 31.700 0.025 0.000 0.788 89 N N -0.666 118.043 118.700 0.015 0.000 2.216 89 N HA -0.061 4.679 4.740 0.000 0.000 0.183 89 N C 0.553 176.027 175.510 -0.059 0.000 1.017 89 N CA -0.259 52.783 53.050 -0.013 0.000 0.861 89 N CB -0.559 37.933 38.487 0.008 0.000 0.986 89 N HN 0.045 nan 8.380 nan 0.000 0.428 90 L N 2.377 123.570 121.223 -0.049 0.000 2.628 90 L HA -0.088 4.252 4.340 0.000 0.000 0.292 90 L C -0.301 176.492 176.870 -0.128 0.000 1.250 90 L CA 0.972 55.754 54.840 -0.097 0.000 0.892 90 L CB 0.199 42.201 42.059 -0.095 0.000 1.138 90 L HN 0.023 nan 8.230 nan 0.000 0.502 91 K N 3.132 123.415 120.400 -0.195 0.000 2.328 91 K HA 0.700 5.020 4.320 0.000 0.000 0.246 91 K C -0.683 175.901 176.600 -0.026 0.000 0.955 91 K CA -0.658 55.540 56.287 -0.149 0.000 0.817 91 K CB 1.931 34.252 32.500 -0.299 0.000 1.208 91 K HN 0.725 nan 8.250 nan 0.000 0.432 92 T N -0.690 113.911 114.554 0.078 0.000 2.907 92 T HA 0.767 5.117 4.350 0.000 0.000 0.292 92 T C -0.792 174.079 174.700 0.285 0.000 1.043 92 T CA -0.893 61.327 62.100 0.201 0.000 1.003 92 T CB 0.970 69.982 68.868 0.240 0.000 1.084 92 T HN 0.270 nan 8.240 nan 0.000 0.483 93 L N 0.991 122.358 121.223 0.241 0.000 2.465 93 L HA 0.703 5.043 4.340 0.000 0.000 0.257 93 L C -1.318 175.386 176.870 -0.277 0.000 0.988 93 L CA -0.865 54.002 54.840 0.044 0.000 0.827 93 L CB 2.130 44.245 42.059 0.093 0.000 1.397 93 L HN 0.772 nan 8.230 nan 0.000 0.410 94 L N 0.656 121.533 121.223 -0.576 0.000 2.317 94 L HA 0.779 5.119 4.340 0.000 0.000 0.281 94 L C -0.192 176.623 176.870 -0.092 0.000 1.024 94 L CA 0.158 54.621 54.840 -0.630 0.000 0.810 94 L CB 1.880 43.290 42.059 -1.081 0.000 1.240 94 L HN 0.586 nan 8.230 nan 0.000 0.427 95 S N 3.995 119.775 115.700 0.133 0.000 2.433 95 S HA 0.544 5.014 4.470 0.000 0.000 0.310 95 S C -0.932 173.948 174.600 0.467 0.000 1.097 95 S CA -0.563 57.847 58.200 0.351 0.000 1.103 95 S CB 0.982 64.499 63.200 0.529 0.000 0.992 95 S HN 0.649 nan 8.310 nan 0.000 0.469 96 V N 6.529 126.664 119.914 0.368 0.000 2.394 96 V HA 0.828 4.948 4.120 0.000 0.000 0.282 96 V C 0.811 177.033 176.094 0.212 0.000 1.031 96 V CA 1.301 63.802 62.300 0.336 0.000 0.881 96 V CB 0.350 32.369 31.823 0.328 0.000 0.982 96 V HN 1.318 nan 8.190 nan 0.000 0.451 97 G N 4.388 113.224 108.800 0.060 0.000 2.246 97 G HA2 0.493 4.453 3.960 0.000 0.000 0.196 97 G HA3 0.493 4.453 3.960 0.000 0.000 0.196 97 G C 0.594 175.075 174.900 -0.698 0.000 1.180 97 G CA 0.159 45.072 45.100 -0.312 0.000 1.291 97 G HN 2.500 nan 8.290 nan 0.000 0.508 98 G N -2.154 105.879 108.800 -1.278 0.000 2.661 98 G HA2 0.031 3.991 3.960 0.000 0.000 0.685 98 G HA3 0.031 3.991 3.960 0.000 0.000 0.685 98 G C 0.651 174.993 174.900 -0.929 0.000 1.298 98 G CA 0.489 44.422 45.100 -1.945 0.000 0.855 98 G HN 1.273 nan 8.290 nan 0.000 0.560 99 W N -0.178 120.833 121.300 -0.481 0.000 2.519 99 W HA -0.010 4.650 4.660 0.000 0.000 0.266 99 W C 1.903 178.329 176.519 -0.155 0.000 1.253 99 W CA 1.069 58.253 57.345 -0.270 0.000 1.274 99 W CB -0.221 29.108 29.460 -0.218 0.000 1.114 99 W HN 0.482 nan 8.180 nan 0.000 0.596 100 N N -0.342 118.384 118.700 0.043 0.000 2.299 100 N HA -0.039 4.701 4.740 0.000 0.000 0.187 100 N C 1.260 176.941 175.510 0.284 0.000 1.099 100 N CA 0.171 53.301 53.050 0.134 0.000 0.867 100 N CB -0.624 37.943 38.487 0.134 0.000 0.974 100 N HN 0.013 nan 8.380 nan 0.000 0.477 101 F N 1.659 121.653 119.950 0.074 0.000 2.031 101 F HA 0.085 4.612 4.527 0.000 0.000 0.295 101 F C 1.070 176.908 175.800 0.064 0.000 1.133 101 F CA 1.698 59.797 58.000 0.165 0.000 1.188 101 F CB -0.215 38.795 39.000 0.018 0.000 0.974 101 F HN 0.094 nan 8.300 nan 0.000 0.473 102 G N -0.487 108.564 108.800 0.418 0.000 3.220 102 G HA2 0.002 3.962 3.960 0.000 0.000 0.636 102 G HA3 0.002 3.962 3.960 0.000 0.000 0.636 102 G C 0.453 175.526 174.900 0.288 0.000 1.226 102 G CA 0.007 45.262 45.100 0.258 0.000 1.177 102 G HN 0.699 nan 8.290 nan 0.000 0.527 103 S N 1.385 117.206 115.700 0.202 0.000 2.383 103 S HA -0.247 4.223 4.470 0.000 0.000 0.229 103 S C 2.293 177.026 174.600 0.222 0.000 1.030 103 S CA 1.965 60.325 58.200 0.266 0.000 1.002 103 S CB -0.386 62.980 63.200 0.276 0.000 0.829 103 S HN 1.218 nan 8.310 nan 0.000 0.467 104 Q N 1.677 121.569 119.800 0.154 0.000 2.030 104 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 104 Q C 2.361 178.405 176.000 0.074 0.000 0.986 104 Q CA 1.335 57.202 55.803 0.107 0.000 0.843 104 Q CB -0.505 28.274 28.738 0.068 0.000 0.904 104 Q HN 0.509 nan 8.270 nan 0.000 0.420 105 R N -0.482 120.062 120.500 0.074 0.000 2.073 105 R HA -0.079 4.261 4.340 0.000 0.000 0.234 105 R C 2.194 178.496 176.300 0.003 0.000 1.134 105 R CA 1.507 57.625 56.100 0.031 0.000 0.952 105 R CB -0.413 29.883 30.300 -0.006 0.000 0.850 105 R HN 0.215 nan 8.270 nan 0.000 0.433 106 F N 1.179 121.031 119.950 -0.163 0.000 2.161 106 F HA -0.236 4.291 4.527 0.000 0.000 0.300 106 F C 2.695 177.973 175.800 -0.870 0.000 1.089 106 F CA 1.499 59.050 58.000 -0.747 0.000 1.282 106 F CB -0.543 37.521 39.000 -1.560 0.000 1.010 106 F HN -0.046 nan 8.300 nan 0.000 0.485 107 S N -0.163 115.400 115.700 -0.228 0.000 2.343 107 S HA -0.225 4.245 4.470 0.000 0.000 0.219 107 S C 2.179 176.761 174.600 -0.030 0.000 1.033 107 S CA 1.622 59.843 58.200 0.034 0.000 1.014 107 S CB -0.277 63.079 63.200 0.260 0.000 0.915 107 S HN 0.391 nan 8.310 nan 0.000 0.435 108 K N 0.381 120.758 120.400 -0.040 0.000 2.113 108 K HA -0.084 4.236 4.320 0.000 0.000 0.208 108 K C 2.010 178.545 176.600 -0.108 0.000 1.047 108 K CA 1.778 58.029 56.287 -0.060 0.000 0.928 108 K CB -0.384 32.087 32.500 -0.048 0.000 0.716 108 K HN 0.485 nan 8.250 nan 0.000 0.446 109 I N 0.437 120.909 120.570 -0.162 0.000 2.353 109 I HA -0.196 3.974 4.170 0.000 0.000 0.248 109 I C 2.450 178.470 176.117 -0.163 0.000 1.119 109 I CA 0.836 62.016 61.300 -0.200 0.000 1.417 109 I CB -0.266 37.517 38.000 -0.362 0.000 1.078 109 I HN 0.119 nan 8.210 nan 0.000 0.421 110 A N 0.850 123.579 122.820 -0.151 0.000 1.898 110 A HA -0.136 4.184 4.320 0.000 0.000 0.214 110 A C 2.515 180.030 177.584 -0.114 0.000 1.183 110 A CA 1.636 53.652 52.037 -0.034 0.000 0.622 110 A CB -0.702 18.367 19.000 0.116 0.000 0.824 110 A HN 0.465 nan 8.150 nan 0.000 0.444 111 S N 0.651 116.184 115.700 -0.278 0.000 2.345 111 S HA -0.121 4.349 4.470 0.000 0.000 0.220 111 S C 1.070 175.482 174.600 -0.313 0.000 1.031 111 S CA 0.668 58.461 58.200 -0.678 0.000 0.996 111 S CB -0.847 62.022 63.200 -0.552 0.000 0.882 111 S HN 0.551 nan 8.310 nan 0.000 0.445 112 N N 2.227 120.828 118.700 -0.164 0.000 2.429 112 N HA 0.038 4.778 4.740 0.000 0.000 0.271 112 N C 0.537 176.014 175.510 -0.055 0.000 1.272 112 N CA 0.513 53.512 53.050 -0.086 0.000 0.921 112 N CB 0.679 39.128 38.487 -0.064 0.000 1.128 112 N HN 0.370 nan 8.380 nan 0.000 0.481 113 T N 3.188 117.722 114.554 -0.032 0.000 2.685 113 T HA -0.201 4.149 4.350 0.000 0.000 0.268 113 T C 1.597 176.294 174.700 -0.004 0.000 1.034 113 T CA 1.330 63.425 62.100 -0.008 0.000 1.149 113 T CB 0.058 68.928 68.868 0.004 0.000 0.860 113 T HN 0.544 nan 8.240 nan 0.000 0.449 114 Q N 1.032 120.827 119.800 -0.009 0.000 1.990 114 Q HA 0.039 4.379 4.340 0.000 0.000 0.200 114 Q C 2.818 178.810 176.000 -0.013 0.000 0.980 114 Q CA 1.316 57.115 55.803 -0.007 0.000 0.832 114 Q CB -1.037 27.696 28.738 -0.007 0.000 0.897 114 Q HN 0.477 nan 8.270 nan 0.000 0.427 115 S N 1.178 116.864 115.700 -0.024 0.000 2.387 115 S HA -0.195 4.275 4.470 0.000 0.000 0.230 115 S C 1.893 176.494 174.600 0.001 0.000 1.035 115 S CA 1.504 59.685 58.200 -0.032 0.000 1.014 115 S CB -0.207 62.959 63.200 -0.056 0.000 0.836 115 S HN 0.326 nan 8.310 nan 0.000 0.466 116 R N 1.026 121.532 120.500 0.010 0.000 2.075 116 R HA -0.057 4.283 4.340 0.000 0.000 0.232 116 R C 2.451 178.800 176.300 0.083 0.000 1.126 116 R CA 1.319 57.457 56.100 0.063 0.000 0.963 116 R CB -0.104 30.221 30.300 0.041 0.000 0.858 116 R HN 0.156 nan 8.270 nan 0.000 0.435 117 R N 0.061 120.582 120.500 0.035 0.000 2.092 117 R HA -0.023 4.317 4.340 0.000 0.000 0.231 117 R C 1.804 178.103 176.300 -0.001 0.000 1.119 117 R CA 2.294 58.406 56.100 0.019 0.000 0.970 117 R CB -0.819 29.486 30.300 0.009 0.000 0.864 117 R HN 0.169 nan 8.270 nan 0.000 0.440 118 T N 0.879 115.418 114.554 -0.025 0.000 2.643 118 T HA -0.124 4.226 4.350 0.000 0.000 0.264 118 T C 1.367 175.989 174.700 -0.131 0.000 1.045 118 T CA 1.576 63.607 62.100 -0.115 0.000 1.155 118 T CB -0.555 68.197 68.868 -0.192 0.000 0.863 118 T HN 0.255 nan 8.240 nan 0.000 0.420 119 F N 1.909 121.752 119.950 -0.178 0.000 2.043 119 F HA -0.152 4.375 4.527 0.000 0.000 0.297 119 F C 2.088 177.863 175.800 -0.041 0.000 1.121 119 F CA 1.080 59.003 58.000 -0.128 0.000 1.199 119 F CB -0.752 38.183 39.000 -0.108 0.000 0.968 119 F HN 0.097 nan 8.300 nan 0.000 0.478 120 I N 0.409 120.898 120.570 -0.134 0.000 2.118 120 I HA -0.406 3.764 4.170 0.000 0.000 0.241 120 I C 2.630 178.669 176.117 -0.130 0.000 1.070 120 I CA 2.141 63.338 61.300 -0.171 0.000 1.327 120 I CB -0.720 37.271 38.000 -0.015 0.000 1.034 120 I HN 0.218 nan 8.210 nan 0.000 0.405 121 K N 1.167 121.528 120.400 -0.066 0.000 2.032 121 K HA -0.240 4.080 4.320 0.000 0.000 0.209 121 K C 2.249 178.848 176.600 -0.003 0.000 1.048 121 K CA 2.202 58.481 56.287 -0.014 0.000 0.927 121 K CB -0.165 32.339 32.500 0.006 0.000 0.712 121 K HN 0.404 nan 8.250 nan 0.000 0.441 122 S N -0.072 115.610 115.700 -0.030 0.000 2.442 122 S HA -0.082 4.388 4.470 0.000 0.000 0.236 122 S C 1.944 176.556 174.600 0.021 0.000 1.007 122 S CA 1.112 59.362 58.200 0.083 0.000 0.965 122 S CB -0.347 62.977 63.200 0.208 0.000 0.773 122 S HN 0.154 nan 8.310 nan 0.000 0.504 123 V N 3.269 123.101 119.914 -0.136 0.000 2.223 123 V HA -0.052 4.068 4.120 0.000 0.000 0.244 123 V C -0.204 175.902 176.094 0.021 0.000 1.045 123 V CA 1.945 64.186 62.300 -0.099 0.000 1.000 123 V CB -1.701 30.026 31.823 -0.160 0.000 0.635 123 V HN 0.369 nan 8.190 nan 0.000 0.445 124 P HA -0.143 nan 4.420 nan 0.000 0.215 124 P C -1.324 175.972 177.300 -0.006 0.000 1.157 124 P CA 2.171 65.212 63.100 -0.098 0.000 0.874 124 P CB -1.372 30.261 31.700 -0.111 0.000 0.790 125 P HA -0.224 nan 4.420 nan 0.000 0.214 125 P C 1.641 179.006 177.300 0.108 0.000 1.163 125 P CA 1.400 64.533 63.100 0.055 0.000 0.883 125 P CB -0.571 31.171 31.700 0.070 0.000 0.788 126 F N 0.617 120.594 119.950 0.045 0.000 2.154 126 F HA -0.180 4.347 4.527 0.000 0.000 0.301 126 F C 2.293 178.209 175.800 0.193 0.000 1.087 126 F CA 1.385 59.471 58.000 0.142 0.000 1.274 126 F CB -0.962 38.154 39.000 0.193 0.000 1.009 126 F HN -0.266 nan 8.300 nan 0.000 0.485 127 L N -0.609 120.862 121.223 0.413 0.000 2.023 127 L HA -0.177 4.163 4.340 0.000 0.000 0.205 127 L C 2.750 179.710 176.870 0.150 0.000 1.073 127 L CA 0.853 55.901 54.840 0.346 0.000 0.745 127 L CB -0.712 41.449 42.059 0.170 0.000 0.900 127 L HN -0.052 nan 8.230 nan 0.000 0.435 128 R N -0.006 120.513 120.500 0.032 0.000 2.094 128 R HA -0.145 4.195 4.340 0.000 0.000 0.239 128 R C 2.231 178.469 176.300 -0.104 0.000 1.137 128 R CA 1.970 58.045 56.100 -0.042 0.000 0.943 128 R CB -1.623 28.643 30.300 -0.057 0.000 0.850 128 R HN 0.337 nan 8.270 nan 0.000 0.433 129 T N 1.341 115.792 114.554 -0.172 0.000 2.597 129 T HA -0.161 4.189 4.350 0.000 0.000 0.267 129 T C 1.528 175.986 174.700 -0.403 0.000 1.053 129 T CA 1.639 63.534 62.100 -0.341 0.000 1.165 129 T CB -0.362 68.178 68.868 -0.548 0.000 0.863 129 T HN 0.401 nan 8.240 nan 0.000 0.427 130 H N 0.381 119.355 119.070 -0.161 0.000 2.556 130 H HA 0.285 4.841 4.556 0.000 0.000 0.268 130 H C 1.682 176.790 175.328 -0.366 0.000 0.996 130 H CA 0.599 56.526 56.048 -0.201 0.000 1.157 130 H CB -0.488 29.200 29.762 -0.124 0.000 1.355 130 H HN 0.580 nan 8.280 nan 0.000 0.597 131 G N 0.915 109.597 108.800 -0.196 0.000 2.289 131 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 131 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 131 G C -0.506 174.202 174.900 -0.320 0.000 1.089 131 G CA -0.163 44.797 45.100 -0.234 0.000 0.939 131 G HN 0.181 nan 8.290 nan 0.000 0.499 132 F N -0.654 119.268 119.950 -0.048 0.000 2.497 132 F HA 0.600 5.127 4.527 0.000 0.000 0.331 132 F C 0.962 176.738 175.800 -0.039 0.000 1.060 132 F CA -1.112 56.861 58.000 -0.045 0.000 0.989 132 F CB 1.500 40.474 39.000 -0.044 0.000 1.245 132 F HN -0.022 nan 8.300 nan 0.000 0.486 133 D N 0.020 120.549 120.400 0.214 0.000 2.398 133 D HA 0.341 4.981 4.640 0.000 0.000 0.210 133 D C 0.481 176.835 176.300 0.091 0.000 1.094 133 D CA 0.375 54.435 54.000 0.100 0.000 0.839 133 D CB 0.800 41.647 40.800 0.079 0.000 0.963 133 D HN 0.613 nan 8.370 nan 0.000 0.506 134 G N -0.077 108.792 108.800 0.115 0.000 2.451 134 G HA2 0.438 4.398 3.960 0.000 0.000 0.292 134 G HA3 0.438 4.398 3.960 0.000 0.000 0.292 134 G C -2.227 172.731 174.900 0.096 0.000 1.427 134 G CA -0.818 44.349 45.100 0.111 0.000 0.792 134 G HN 0.034 nan 8.290 nan 0.000 0.498 135 L N 0.367 121.706 121.223 0.194 0.000 2.346 135 L HA 0.817 5.157 4.340 0.000 0.000 0.276 135 L C -1.125 175.812 176.870 0.112 0.000 1.006 135 L CA -0.633 54.305 54.840 0.163 0.000 0.817 135 L CB 2.091 44.333 42.059 0.306 0.000 1.272 135 L HN 0.601 nan 8.230 nan 0.000 0.421 136 D N 3.798 124.265 120.400 0.111 0.000 2.408 136 D HA 0.407 5.047 4.640 0.000 0.000 0.243 136 D C -1.175 175.240 176.300 0.193 0.000 1.075 136 D CA -0.210 53.864 54.000 0.123 0.000 0.832 136 D CB 0.976 41.893 40.800 0.195 0.000 1.162 136 D HN 0.518 nan 8.370 nan 0.000 0.515 137 L N 3.174 124.491 121.223 0.157 0.000 2.281 137 L HA 0.570 4.910 4.340 0.000 0.000 0.285 137 L C 0.339 177.308 176.870 0.165 0.000 1.074 137 L CA -0.585 54.373 54.840 0.197 0.000 0.817 137 L CB 1.390 43.559 42.059 0.183 0.000 1.168 137 L HN 0.580 nan 8.230 nan 0.000 0.434 138 A N 4.131 127.020 122.820 0.114 0.000 3.218 138 A HA 0.173 4.493 4.320 0.000 0.000 0.321 138 A C -0.904 176.517 177.584 -0.272 0.000 1.012 138 A CA -0.454 51.553 52.037 -0.050 0.000 0.948 138 A CB -0.053 18.964 19.000 0.028 0.000 1.050 138 A HN 0.710 nan 8.150 nan 0.000 0.492 139 W N 2.991 123.947 121.300 -0.574 0.000 2.481 139 W HA 0.514 5.174 4.660 0.000 0.000 0.320 139 W C -1.342 174.735 176.519 -0.737 0.000 1.209 139 W CA -1.002 55.792 57.345 -0.918 0.000 1.400 139 W CB 0.206 28.933 29.460 -1.222 0.000 1.361 139 W HN 0.352 nan 8.180 nan 0.000 0.456 140 L N 9.036 129.964 121.223 -0.492 0.000 2.335 140 L HA 0.331 4.671 4.340 0.000 0.000 0.268 140 L C -1.109 175.328 176.870 -0.722 0.000 1.037 140 L CA -0.618 53.506 54.840 -1.193 0.000 0.895 140 L CB -0.224 40.900 42.059 -1.558 0.000 1.266 140 L HN 0.202 nan 8.230 nan 0.000 0.439 141 Y N 1.156 121.377 120.300 -0.132 0.000 2.588 141 Y HA 0.505 5.055 4.550 0.000 0.000 0.343 141 Y C -2.378 173.107 175.900 -0.693 0.000 1.065 141 Y CA -2.821 55.013 58.100 -0.442 0.000 1.038 141 Y CB 1.507 39.727 38.460 -0.400 0.000 1.297 141 Y HN 0.290 nan 8.280 nan 0.000 0.467 142 P HA 0.097 nan 4.420 nan 0.000 0.266 142 P C 0.106 177.070 177.300 -0.559 0.000 1.195 142 P CA 0.217 62.518 63.100 -1.331 0.000 0.768 142 P CB 0.603 31.291 31.700 -1.687 0.000 0.838 143 G N 2.099 110.743 108.800 -0.259 0.000 2.543 143 G HA2 0.152 4.112 3.960 0.000 0.000 0.290 143 G HA3 0.152 4.112 3.960 0.000 0.000 0.290 143 G C 0.938 175.726 174.900 -0.187 0.000 1.310 143 G CA -0.663 44.342 45.100 -0.157 0.000 1.025 143 G HN 0.448 nan 8.290 nan 0.000 0.502 144 R N -0.461 119.956 120.500 -0.137 0.000 2.083 144 R HA -0.096 4.244 4.340 0.000 0.000 0.237 144 R C 2.093 178.331 176.300 -0.104 0.000 1.137 144 R CA 1.169 57.191 56.100 -0.131 0.000 0.951 144 R CB -0.318 29.926 30.300 -0.093 0.000 0.851 144 R HN 0.381 nan 8.270 nan 0.000 0.434 145 R N 0.798 121.264 120.500 -0.056 0.000 2.377 145 R HA -0.037 4.303 4.340 0.000 0.000 0.207 145 R C 0.427 176.707 176.300 -0.034 0.000 1.075 145 R CA 0.818 56.899 56.100 -0.032 0.000 1.035 145 R CB 0.047 30.364 30.300 0.029 0.000 0.857 145 R HN 0.358 nan 8.270 nan 0.000 0.475 146 D N -0.504 119.868 120.400 -0.047 0.000 2.433 146 D HA -0.021 4.619 4.640 0.000 0.000 0.211 146 D C 1.171 177.425 176.300 -0.076 0.000 1.114 146 D CA 0.071 54.081 54.000 0.016 0.000 0.837 146 D CB 0.372 41.203 40.800 0.052 0.000 0.984 146 D HN 0.104 nan 8.370 nan 0.000 0.505 147 K N 0.998 121.318 120.400 -0.134 0.000 2.074 147 K HA -0.256 4.064 4.320 0.000 0.000 0.209 147 K C 1.913 178.523 176.600 0.017 0.000 1.048 147 K CA 1.417 57.661 56.287 -0.071 0.000 0.926 147 K CB 0.302 32.748 32.500 -0.089 0.000 0.713 147 K HN -0.128 nan 8.250 nan 0.000 0.444 148 Q N -0.206 119.553 119.800 -0.069 0.000 2.096 148 Q HA -0.078 4.263 4.340 0.000 0.000 0.197 148 Q C 1.592 177.634 176.000 0.070 0.000 0.964 148 Q CA 1.780 57.558 55.803 -0.043 0.000 0.838 148 Q CB -0.081 28.579 28.738 -0.130 0.000 0.906 148 Q HN 0.584 nan 8.270 nan 0.000 0.444 149 H N -1.737 117.418 119.070 0.141 0.000 2.387 149 H HA -0.126 4.430 4.556 0.000 0.000 0.299 149 H C 1.471 176.965 175.328 0.277 0.000 1.090 149 H CA 1.011 57.182 56.048 0.204 0.000 1.332 149 H CB -0.055 29.870 29.762 0.271 0.000 1.386 149 H HN 0.222 nan 8.280 nan 0.000 0.516 150 F N 1.506 121.572 119.950 0.193 0.000 2.134 150 F HA -0.202 4.326 4.527 0.000 0.000 0.299 150 F C 2.228 178.083 175.800 0.092 0.000 1.097 150 F CA 1.523 59.588 58.000 0.108 0.000 1.264 150 F CB -0.534 38.370 39.000 -0.159 0.000 1.001 150 F HN -0.030 nan 8.300 nan 0.000 0.479 151 T N -0.830 113.749 114.554 0.042 0.000 2.777 151 T HA -0.153 4.197 4.350 0.000 0.000 0.266 151 T C 1.918 176.594 174.700 -0.041 0.000 1.040 151 T CA 1.924 63.991 62.100 -0.056 0.000 1.141 151 T CB -0.657 68.224 68.868 0.022 0.000 0.868 151 T HN 0.260 nan 8.240 nan 0.000 0.444 152 T N 2.684 117.260 114.554 0.037 0.000 2.674 152 T HA -0.065 4.285 4.350 0.000 0.000 0.265 152 T C 1.935 176.633 174.700 -0.003 0.000 1.039 152 T CA 1.124 63.245 62.100 0.035 0.000 1.150 152 T CB -0.606 68.322 68.868 0.099 0.000 0.864 152 T HN 0.165 nan 8.240 nan 0.000 0.427 153 L N 0.967 122.215 121.223 0.042 0.000 2.051 153 L HA -0.095 4.245 4.340 0.000 0.000 0.214 153 L C 2.130 178.949 176.870 -0.084 0.000 1.076 153 L CA 1.686 56.550 54.840 0.040 0.000 0.758 153 L CB -0.614 41.542 42.059 0.160 0.000 0.890 153 L HN 0.310 nan 8.230 nan 0.000 0.433 154 I N -0.862 119.583 120.570 -0.208 0.000 2.286 154 I HA -0.263 3.907 4.170 0.000 0.000 0.245 154 I C 2.585 178.551 176.117 -0.251 0.000 1.104 154 I CA 1.395 62.533 61.300 -0.270 0.000 1.397 154 I CB -0.373 37.396 38.000 -0.385 0.000 1.072 154 I HN 0.319 nan 8.210 nan 0.000 0.417 155 K N 1.233 121.500 120.400 -0.222 0.000 2.026 155 K HA -0.202 4.118 4.320 0.000 0.000 0.208 155 K C 1.921 178.304 176.600 -0.363 0.000 1.048 155 K CA 1.608 57.640 56.287 -0.426 0.000 0.929 155 K CB 0.002 32.349 32.500 -0.255 0.000 0.713 155 K HN 0.317 nan 8.250 nan 0.000 0.439 156 E N 0.136 120.214 120.200 -0.204 0.000 2.150 156 E HA -0.206 4.144 4.350 0.000 0.000 0.193 156 E C 1.910 178.406 176.600 -0.174 0.000 0.985 156 E CA 1.164 57.476 56.400 -0.146 0.000 0.814 156 E CB -0.073 29.588 29.700 -0.064 0.000 0.752 156 E HN 0.254 nan 8.360 nan 0.000 0.466 157 M N 1.218 120.679 119.600 -0.231 0.000 2.200 157 M HA -0.110 4.370 4.480 0.000 0.000 0.265 157 M C 1.974 177.899 176.300 -0.626 0.000 1.066 157 M CA 1.535 56.615 55.300 -0.366 0.000 1.127 157 M CB 0.110 32.489 32.600 -0.369 0.000 1.379 157 M HN -0.225 nan 8.290 nan 0.000 0.420 158 K N 0.400 120.492 120.400 -0.513 0.000 2.097 158 K HA 0.093 4.413 4.320 0.000 0.000 0.205 158 K C 1.780 178.244 176.600 -0.225 0.000 1.050 158 K CA 1.667 57.691 56.287 -0.438 0.000 0.938 158 K CB -0.793 31.514 32.500 -0.321 0.000 0.718 158 K HN 0.371 nan 8.250 nan 0.000 0.442 159 A N 0.982 123.674 122.820 -0.214 0.000 1.865 159 A HA -0.221 4.099 4.320 0.000 0.000 0.217 159 A C 2.171 179.750 177.584 -0.008 0.000 1.191 159 A CA 1.970 53.944 52.037 -0.105 0.000 0.623 159 A CB -0.762 18.171 19.000 -0.111 0.000 0.826 159 A HN 0.528 nan 8.150 nan 0.000 0.444 160 E N -1.454 118.752 120.200 0.010 0.000 2.204 160 E HA -0.167 4.183 4.350 0.000 0.000 0.195 160 E C 1.518 178.286 176.600 0.280 0.000 0.990 160 E CA 0.950 57.422 56.400 0.120 0.000 0.821 160 E CB -0.144 29.633 29.700 0.128 0.000 0.750 160 E HN 0.614 nan 8.360 nan 0.000 0.477 161 F N 0.143 120.073 119.950 -0.034 0.000 2.293 161 F HA -0.018 4.509 4.527 0.000 0.000 0.297 161 F C 2.036 177.828 175.800 -0.012 0.000 1.089 161 F CA 0.436 58.423 58.000 -0.020 0.000 1.377 161 F CB -0.398 38.590 39.000 -0.019 0.000 1.051 161 F HN 0.021 nan 8.300 nan 0.000 0.511 162 I N -0.428 120.251 120.570 0.182 0.000 2.286 162 I HA -0.195 3.975 4.170 0.000 0.000 0.245 162 I C 1.568 177.725 176.117 0.066 0.000 1.104 162 I CA 1.034 62.392 61.300 0.096 0.000 1.397 162 I CB -0.376 37.655 38.000 0.053 0.000 1.072 162 I HN -0.160 nan 8.210 nan 0.000 0.417 163 K N 2.442 122.879 120.400 0.061 0.000 3.000 163 K HA 0.024 4.344 4.320 0.000 0.000 0.265 163 K C -0.141 176.481 176.600 0.037 0.000 1.260 163 K CA 0.343 56.654 56.287 0.040 0.000 1.209 163 K CB -0.158 32.361 32.500 0.032 0.000 1.484 163 K HN 0.110 nan 8.250 nan 0.000 0.283 164 E N 1.177 121.396 120.200 0.033 0.000 2.721 164 E HA 0.253 4.603 4.350 0.000 0.000 0.392 164 E C -1.966 174.637 176.600 0.005 0.000 1.068 164 E CA -0.186 56.221 56.400 0.013 0.000 0.744 164 E CB 0.692 30.392 29.700 0.001 0.000 1.593 164 E HN 0.416 nan 8.360 nan 0.000 0.382 169 K N 0.006 120.400 120.400 -0.011 0.000 2.632 169 K HA 0.659 4.979 4.320 0.000 0.000 0.267 169 K C -0.227 176.367 176.600 -0.011 0.000 1.028 169 K CA -0.957 55.320 56.287 -0.016 0.000 1.045 169 K CB 1.061 33.544 32.500 -0.027 0.000 1.400 169 K HN -0.171 nan 8.250 nan 0.000 0.522 170 K N 2.213 122.604 120.400 -0.015 0.000 2.258 170 K HA 0.070 4.390 4.320 0.000 0.000 0.284 170 K C -0.390 176.204 176.600 -0.011 0.000 1.051 170 K CA -0.022 56.262 56.287 -0.005 0.000 0.923 170 K CB 1.363 33.860 32.500 -0.005 0.000 1.046 170 K HN 0.482 nan 8.250 nan 0.000 0.474 171 Q N 3.178 122.985 119.800 0.012 0.000 2.300 171 Q HA 0.040 4.380 4.340 0.000 0.000 0.280 171 Q C -0.341 175.665 176.000 0.010 0.000 1.033 171 Q CA -0.059 55.756 55.803 0.021 0.000 0.903 171 Q CB 0.485 29.264 28.738 0.069 0.000 1.195 171 Q HN 0.439 nan 8.270 nan 0.000 0.386 172 L N 4.767 125.935 121.223 -0.092 0.000 2.453 172 L HA 0.060 4.400 4.340 0.000 0.000 0.272 172 L C 0.024 176.982 176.870 0.146 0.000 1.182 172 L CA -0.054 54.682 54.840 -0.175 0.000 0.858 172 L CB 0.178 41.737 42.059 -0.834 0.000 1.120 172 L HN 0.561 nan 8.230 nan 0.000 0.474 173 L N 3.885 125.210 121.223 0.170 0.000 2.395 173 L HA 0.334 4.674 4.340 0.000 0.000 0.269 173 L C -0.343 176.694 176.870 0.279 0.000 1.133 173 L CA -0.376 54.598 54.840 0.222 0.000 0.812 173 L CB 1.131 43.310 42.059 0.200 0.000 1.125 173 L HN 0.387 nan 8.230 nan 0.000 0.452 174 L N 2.635 123.927 121.223 0.115 0.000 2.376 174 L HA 0.588 4.928 4.340 0.000 0.000 0.275 174 L C -0.316 176.412 176.870 -0.238 0.000 0.987 174 L CA 0.185 55.011 54.840 -0.023 0.000 0.828 174 L CB 1.662 43.624 42.059 -0.162 0.000 1.249 174 L HN 0.722 nan 8.230 nan 0.000 0.409 175 S N 3.508 119.022 115.700 -0.309 0.000 2.661 175 S HA 1.036 5.506 4.470 0.000 0.000 0.285 175 S C -0.878 173.592 174.600 -0.216 0.000 1.138 175 S CA -0.261 57.617 58.200 -0.536 0.000 0.855 175 S CB 1.888 64.333 63.200 -1.258 0.000 1.136 175 S HN 1.159 nan 8.310 nan 0.000 0.484 176 A N 0.260 122.997 122.820 -0.138 0.000 2.515 176 A HA 0.899 5.219 4.320 0.000 0.000 0.298 176 A C -0.490 177.140 177.584 0.076 0.000 1.059 176 A CA -0.559 51.487 52.037 0.016 0.000 0.698 176 A CB 1.354 20.372 19.000 0.030 0.000 1.289 176 A HN 1.820 nan 8.150 nan 0.000 0.404 177 A N 2.227 125.123 122.820 0.126 0.000 2.252 177 A HA 0.666 4.986 4.320 0.000 0.000 0.309 177 A C -0.488 177.115 177.584 0.032 0.000 1.285 177 A CA -0.233 51.884 52.037 0.134 0.000 0.900 177 A CB -0.223 18.877 19.000 0.166 0.000 1.157 177 A HN 0.784 nan 8.150 nan 0.000 0.536 178 L N 1.920 123.123 121.223 -0.033 0.000 2.334 178 L HA 0.500 4.840 4.340 0.000 0.000 0.273 178 L C 0.926 177.793 176.870 -0.004 0.000 1.013 178 L CA -0.764 53.991 54.840 -0.142 0.000 0.816 178 L CB 1.867 43.629 42.059 -0.495 0.000 1.278 178 L HN 0.695 nan 8.230 nan 0.000 0.431 179 S N 0.919 116.681 115.700 0.104 0.000 2.563 179 S HA 0.231 4.701 4.470 0.000 0.000 0.284 179 S C 0.795 175.358 174.600 -0.063 0.000 1.331 179 S CA 0.227 58.347 58.200 -0.133 0.000 1.047 179 S CB 1.095 63.971 63.200 -0.540 0.000 0.859 179 S HN 0.734 nan 8.310 nan 0.000 0.514 180 A N 3.609 126.336 122.820 -0.155 0.000 2.387 180 A HA 0.458 4.778 4.320 0.000 0.000 0.234 180 A C 0.949 178.598 177.584 0.108 0.000 1.253 180 A CA 0.180 52.203 52.037 -0.024 0.000 0.894 180 A CB -0.406 18.523 19.000 -0.118 0.000 0.963 180 A HN 0.952 nan 8.150 nan 0.000 0.508 181 G N -0.095 108.698 108.800 -0.011 0.000 2.349 181 G HA2 0.328 4.288 3.960 0.000 0.000 0.281 181 G HA3 0.328 4.288 3.960 0.000 0.000 0.281 181 G C 0.665 175.564 174.900 -0.001 0.000 1.182 181 G CA -0.155 44.969 45.100 0.039 0.000 0.899 181 G HN 0.379 nan 8.290 nan 0.000 0.455 182 K N 2.295 122.682 120.400 -0.021 0.000 2.044 182 K HA -0.167 4.153 4.320 0.000 0.000 0.210 182 K C 2.361 178.874 176.600 -0.146 0.000 1.049 182 K CA 1.641 57.824 56.287 -0.173 0.000 0.927 182 K CB -0.116 32.008 32.500 -0.625 0.000 0.713 182 K HN 0.359 nan 8.250 nan 0.000 0.443 183 V N 0.764 120.592 119.914 -0.143 0.000 2.287 183 V HA -0.267 3.853 4.120 0.000 0.000 0.248 183 V C 2.235 178.226 176.094 -0.172 0.000 1.053 183 V CA 2.394 64.615 62.300 -0.132 0.000 1.027 183 V CB -0.663 31.103 31.823 -0.095 0.000 0.646 183 V HN 0.497 nan 8.190 nan 0.000 0.447 184 T N 0.015 114.433 114.554 -0.226 0.000 2.788 184 T HA -0.094 4.256 4.350 0.000 0.000 0.268 184 T C 1.804 176.222 174.700 -0.470 0.000 1.044 184 T CA 1.609 63.478 62.100 -0.385 0.000 1.139 184 T CB -0.265 68.281 68.868 -0.538 0.000 0.867 184 T HN 0.338 nan 8.240 nan 0.000 0.454 185 I N 1.144 121.575 120.570 -0.232 0.000 2.226 185 I HA -0.173 3.997 4.170 0.000 0.000 0.245 185 I C 2.300 178.369 176.117 -0.080 0.000 1.100 185 I CA 1.178 62.446 61.300 -0.052 0.000 1.374 185 I CB -0.289 37.843 38.000 0.220 0.000 1.057 185 I HN 0.132 nan 8.210 nan 0.000 0.413 186 D N 0.261 120.637 120.400 -0.040 0.000 2.117 186 D HA -0.140 4.500 4.640 0.000 0.000 0.198 186 D C 2.391 178.621 176.300 -0.116 0.000 0.982 186 D CA 1.855 55.836 54.000 -0.031 0.000 0.828 186 D CB -0.150 40.642 40.800 -0.013 0.000 0.967 186 D HN 0.347 nan 8.370 nan 0.000 0.464 187 S N -0.360 115.227 115.700 -0.188 0.000 2.436 187 S HA -0.043 4.427 4.470 0.000 0.000 0.228 187 S C 1.797 176.222 174.600 -0.292 0.000 1.014 187 S CA 1.214 59.288 58.200 -0.209 0.000 0.950 187 S CB 0.038 63.114 63.200 -0.207 0.000 0.784 187 S HN 0.183 nan 8.310 nan 0.000 0.504 188 S N -1.260 114.155 115.700 -0.475 0.000 2.687 188 S HA 0.418 4.888 4.470 0.000 0.000 0.247 188 S C -0.601 173.690 174.600 -0.516 0.000 1.050 188 S CA -0.718 57.119 58.200 -0.605 0.000 1.063 188 S CB -0.134 62.553 63.200 -0.854 0.000 1.039 188 S HN 0.426 nan 8.310 nan 0.000 0.580 189 Y N 1.780 121.991 120.300 -0.149 0.000 2.393 189 Y HA 0.634 5.184 4.550 0.000 0.000 0.341 189 Y C -0.427 175.458 175.900 -0.026 0.000 0.988 189 Y CA -2.150 55.923 58.100 -0.045 0.000 1.078 189 Y CB 0.971 39.406 38.460 -0.043 0.000 1.203 189 Y HN 0.057 nan 8.280 nan 0.000 0.453 190 D N 4.013 124.524 120.400 0.185 0.000 2.518 190 D HA 0.164 4.804 4.640 0.000 0.000 0.230 190 D C 1.014 177.339 176.300 0.043 0.000 1.138 190 D CA -0.016 54.024 54.000 0.067 0.000 0.964 190 D CB 0.347 41.171 40.800 0.041 0.000 1.011 190 D HN 0.411 nan 8.370 nan 0.000 0.517 191 I N 2.150 122.733 120.570 0.022 0.000 2.151 191 I HA -0.301 3.869 4.170 0.000 0.000 0.243 191 I C 2.386 178.468 176.117 -0.059 0.000 1.080 191 I CA 1.088 62.371 61.300 -0.029 0.000 1.339 191 I CB -1.497 36.461 38.000 -0.070 0.000 1.039 191 I HN 0.349 nan 8.210 nan 0.000 0.409 192 A N 0.514 123.294 122.820 -0.067 0.000 1.940 192 A HA -0.220 4.100 4.320 0.000 0.000 0.219 192 A C 2.390 179.922 177.584 -0.088 0.000 1.176 192 A CA 1.673 53.664 52.037 -0.076 0.000 0.631 192 A CB -0.413 18.545 19.000 -0.070 0.000 0.814 192 A HN 0.432 nan 8.150 nan 0.000 0.446 193 K N -0.302 120.055 120.400 -0.073 0.000 2.029 193 K HA 0.037 4.357 4.320 0.000 0.000 0.205 193 K C 1.978 178.507 176.600 -0.119 0.000 1.042 193 K CA 1.328 57.561 56.287 -0.090 0.000 0.949 193 K CB -0.439 32.038 32.500 -0.039 0.000 0.740 193 K HN 0.720 nan 8.250 nan 0.000 0.442 194 I N 0.111 120.637 120.570 -0.073 0.000 2.567 194 I HA -0.183 3.987 4.170 0.000 0.000 0.257 194 I C 2.013 178.064 176.117 -0.110 0.000 1.184 194 I CA 1.527 62.774 61.300 -0.089 0.000 1.451 194 I CB -0.484 37.450 38.000 -0.110 0.000 1.089 194 I HN -0.006 nan 8.210 nan 0.000 0.441 195 S N 0.468 116.101 115.700 -0.112 0.000 2.489 195 S HA -0.082 4.388 4.470 0.000 0.000 0.228 195 S C 1.853 176.376 174.600 -0.129 0.000 0.995 195 S CA 0.453 58.593 58.200 -0.100 0.000 0.934 195 S CB -0.381 62.772 63.200 -0.079 0.000 0.771 195 S HN 0.636 nan 8.310 nan 0.000 0.522 196 Q N 0.335 119.997 119.800 -0.230 0.000 2.079 196 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 196 Q C 1.842 177.670 176.000 -0.286 0.000 0.974 196 Q CA 1.457 57.072 55.803 -0.313 0.000 0.840 196 Q CB -0.225 28.200 28.738 -0.521 0.000 0.898 196 Q HN 0.733 nan 8.270 nan 0.000 0.430 197 H N -0.459 118.567 119.070 -0.073 0.000 2.520 197 H HA 0.159 4.716 4.556 0.000 0.000 0.279 197 H C 0.687 175.954 175.328 -0.102 0.000 0.990 197 H CA 0.202 56.197 56.048 -0.088 0.000 1.288 197 H CB 0.138 29.828 29.762 -0.119 0.000 1.446 197 H HN 0.121 nan 8.280 nan 0.000 0.538 198 L N 1.771 122.987 121.223 -0.011 0.000 2.439 198 L HA -0.015 4.325 4.340 0.000 0.000 0.269 198 L C 1.292 178.140 176.870 -0.037 0.000 1.179 198 L CA -0.078 54.720 54.840 -0.071 0.000 0.828 198 L CB 0.792 42.788 42.059 -0.105 0.000 1.106 198 L HN 0.067 nan 8.230 nan 0.000 0.467 199 D N 1.715 122.077 120.400 -0.064 0.000 2.249 199 D HA 0.033 4.673 4.640 0.000 0.000 0.205 199 D C -0.244 176.152 176.300 0.160 0.000 0.962 199 D CA 1.173 55.198 54.000 0.043 0.000 0.860 199 D CB 0.385 41.229 40.800 0.072 0.000 0.955 199 D HN 0.343 nan 8.370 nan 0.000 0.505 200 F N -1.123 118.833 119.950 0.010 0.000 2.708 200 F HA 0.449 4.976 4.527 0.000 0.000 0.309 200 F C -1.858 173.944 175.800 0.003 0.000 1.120 200 F CA -1.325 56.673 58.000 -0.003 0.000 0.978 200 F CB 0.543 39.528 39.000 -0.024 0.000 1.283 200 F HN -0.377 nan 8.300 nan 0.000 0.439 201 I N 2.387 123.107 120.570 0.249 0.000 2.377 201 I HA 0.459 4.629 4.170 0.000 0.000 0.293 201 I C -0.364 175.915 176.117 0.269 0.000 0.987 201 I CA -0.690 60.697 61.300 0.145 0.000 1.185 201 I CB 2.061 40.082 38.000 0.035 0.000 1.341 201 I HN 0.674 nan 8.210 nan 0.000 0.455 202 S N 6.941 122.800 115.700 0.264 0.000 2.448 202 S HA 0.455 4.925 4.470 0.000 0.000 0.320 202 S C -0.292 174.401 174.600 0.156 0.000 1.071 202 S CA -0.434 57.938 58.200 0.287 0.000 1.113 202 S CB 0.687 64.148 63.200 0.434 0.000 0.972 202 S HN 0.429 nan 8.310 nan 0.000 0.465 203 I N 4.260 124.893 120.570 0.105 0.000 2.342 203 I HA 0.293 4.463 4.170 0.000 0.000 0.291 203 I C -0.125 175.965 176.117 -0.045 0.000 1.010 203 I CA -0.808 60.505 61.300 0.021 0.000 1.308 203 I CB 0.714 38.732 38.000 0.030 0.000 1.400 203 I HN 0.626 nan 8.210 nan 0.000 0.488 204 M N 7.278 126.760 119.600 -0.196 0.000 3.436 204 M HA 0.109 4.589 4.480 0.000 0.000 0.240 204 M C 0.434 176.219 176.300 -0.859 0.000 1.469 204 M CA -0.161 54.773 55.300 -0.609 0.000 1.622 204 M CB -0.675 31.608 32.600 -0.528 0.000 1.098 204 M HN 0.550 nan 8.290 nan 0.000 0.568 205 T N 0.074 114.322 114.554 -0.508 0.000 4.309 205 T HA 0.304 4.654 4.350 0.000 0.000 0.242 205 T C -0.538 174.054 174.700 -0.180 0.000 1.142 205 T CA -0.273 61.653 62.100 -0.290 0.000 1.042 205 T CB -1.168 67.749 68.868 0.083 0.000 1.366 205 T HN 0.552 nan 8.240 nan 0.000 0.942 206 Y N -3.067 117.029 120.300 -0.340 0.000 2.779 206 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 206 Y C -0.443 175.375 175.900 -0.135 0.000 1.252 206 Y CA -1.894 56.142 58.100 -0.107 0.000 1.072 206 Y CB -0.043 38.470 38.460 0.088 0.000 1.343 206 Y HN 0.119 nan 8.280 nan 0.000 0.450 207 D N -0.168 120.565 120.400 0.555 0.000 2.837 207 D HA -0.198 4.442 4.640 0.000 0.000 0.230 207 D C -0.894 175.260 176.300 -0.245 0.000 1.152 207 D CA 1.005 55.129 54.000 0.206 0.000 0.736 207 D CB -1.120 39.818 40.800 0.230 0.000 1.084 207 D HN 0.433 nan 8.370 nan 0.000 0.429 208 F N 0.075 119.982 119.950 -0.072 0.000 2.450 208 F HA 0.184 4.711 4.527 0.000 0.000 0.339 208 F C 1.933 177.531 175.800 -0.337 0.000 1.146 208 F CA 0.271 58.172 58.000 -0.166 0.000 1.267 208 F CB 0.588 39.560 39.000 -0.046 0.000 1.178 208 F HN 0.035 nan 8.300 nan 0.000 0.585 209 H N 1.780 121.028 119.070 0.297 0.000 2.500 209 H HA 0.209 4.765 4.556 0.000 0.000 0.243 209 H C 1.238 176.608 175.328 0.070 0.000 1.318 209 H CA 0.082 56.230 56.048 0.167 0.000 1.077 209 H CB 0.321 30.152 29.762 0.115 0.000 1.748 209 H HN 0.843 nan 8.280 nan 0.000 0.556 210 G N 0.290 109.139 108.800 0.083 0.000 2.813 210 G HA2 0.130 4.090 3.960 0.000 0.000 0.209 210 G HA3 0.130 4.090 3.960 0.000 0.000 0.209 210 G C 0.899 175.660 174.900 -0.233 0.000 1.150 210 G CA 0.383 45.425 45.100 -0.097 0.000 0.785 210 G HN 0.442 nan 8.290 nan 0.000 0.535 211 A N -0.201 122.527 122.820 -0.155 0.000 2.366 211 A HA 0.519 4.839 4.320 0.000 0.000 0.249 211 A C -0.235 177.202 177.584 -0.246 0.000 1.084 211 A CA -0.725 51.157 52.037 -0.257 0.000 0.794 211 A CB 0.257 19.135 19.000 -0.203 0.000 1.034 211 A HN 0.328 nan 8.150 nan 0.000 0.491 212 W N 0.665 121.897 121.300 -0.114 0.000 2.170 212 W HA 0.312 4.972 4.660 0.000 0.000 0.342 212 W C 1.281 177.733 176.519 -0.112 0.000 1.294 212 W CA -0.088 57.196 57.345 -0.102 0.000 1.246 212 W CB 0.394 29.787 29.460 -0.111 0.000 1.156 212 W HN 0.769 nan 8.180 nan 0.000 0.572 213 R N 1.959 122.544 120.500 0.142 0.000 2.583 213 R HA 0.183 4.523 4.340 0.000 0.000 0.274 213 R C 1.198 177.503 176.300 0.008 0.000 0.998 213 R CA 1.146 57.274 56.100 0.047 0.000 1.081 213 R CB -0.117 30.208 30.300 0.041 0.000 0.940 213 R HN 0.994 nan 8.270 nan 0.000 0.413 214 G N 2.482 111.257 108.800 -0.041 0.000 2.179 214 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 214 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 214 G C -0.060 174.752 174.900 -0.148 0.000 1.010 214 G CA 0.733 45.786 45.100 -0.077 0.000 0.736 214 G HN 1.005 nan 8.290 nan 0.000 0.513 215 T N -2.994 111.426 114.554 -0.222 0.000 2.883 215 T HA 0.763 5.113 4.350 0.000 0.000 0.296 215 T C 0.219 174.514 174.700 -0.675 0.000 1.117 215 T CA 0.378 62.278 62.100 -0.333 0.000 1.006 215 T CB 1.836 70.619 68.868 -0.141 0.000 1.191 215 T HN 1.276 nan 8.240 nan 0.000 0.508 216 T N -1.053 112.976 114.554 -0.875 0.000 2.898 216 T HA 0.645 4.995 4.350 0.000 0.000 0.301 216 T C 0.511 174.695 174.700 -0.859 0.000 1.049 216 T CA -0.170 61.081 62.100 -1.415 0.000 1.095 216 T CB 0.527 68.213 68.868 -1.970 0.000 0.976 216 T HN 1.471 nan 8.240 nan 0.000 0.539 217 G N 0.453 108.878 108.800 -0.626 0.000 2.702 217 G HA2 0.368 4.328 3.960 0.000 0.000 0.296 217 G HA3 0.368 4.328 3.960 0.000 0.000 0.296 217 G C -1.489 173.630 174.900 0.366 0.000 1.463 217 G CA -0.851 44.209 45.100 -0.067 0.000 0.890 217 G HN 0.979 nan 8.290 nan 0.000 0.534 218 H N 0.478 119.759 119.070 0.351 0.000 2.722 218 H HA 0.111 4.667 4.556 0.000 0.000 0.328 218 H C 1.456 176.948 175.328 0.274 0.000 1.067 218 H CA 0.659 56.937 56.048 0.383 0.000 1.447 218 H CB 1.158 31.055 29.762 0.224 0.000 1.469 218 H HN 0.827 nan 8.280 nan 0.000 0.544 219 H N 1.258 120.462 119.070 0.222 0.000 2.551 219 H HA 0.126 4.682 4.556 0.000 0.000 0.266 219 H C 0.253 175.824 175.328 0.404 0.000 0.977 219 H CA 0.426 56.624 56.048 0.250 0.000 1.163 219 H CB 0.573 30.405 29.762 0.116 0.000 1.381 219 H HN 0.234 nan 8.280 nan 0.000 0.581 220 S N 1.631 117.341 115.700 0.017 0.000 2.539 220 S HA 0.242 4.712 4.470 0.000 0.000 0.185 220 S C -2.941 171.651 174.600 -0.015 0.000 1.181 220 S CA -1.185 57.031 58.200 0.026 0.000 1.216 220 S CB 0.159 63.152 63.200 -0.344 0.000 1.476 220 S HN 0.246 nan 8.310 nan 0.000 0.395 221 P HA 0.183 nan 4.420 nan 0.000 0.278 221 P C 0.810 177.941 177.300 -0.280 0.000 1.238 221 P CA -0.577 62.371 63.100 -0.253 0.000 0.794 221 P CB 1.089 32.683 31.700 -0.176 0.000 0.955 222 L N 2.275 123.296 121.223 -0.336 0.000 2.095 222 L HA 0.217 4.557 4.340 0.000 0.000 0.204 222 L C 0.400 176.765 176.870 -0.842 0.000 1.080 222 L CA 1.713 56.196 54.840 -0.597 0.000 0.759 222 L CB -0.636 41.067 42.059 -0.593 0.000 0.914 222 L HN 0.247 nan 8.230 nan 0.000 0.439 223 F N -2.173 117.644 119.950 -0.222 0.000 2.654 223 F HA 0.420 4.947 4.527 0.000 0.000 0.334 223 F C 1.582 177.288 175.800 -0.156 0.000 1.078 223 F CA -0.773 57.125 58.000 -0.170 0.000 0.986 223 F CB 0.705 39.633 39.000 -0.120 0.000 1.362 223 F HN -0.341 nan 8.300 nan 0.000 0.498 224 R N 0.754 121.307 120.500 0.089 0.000 2.092 224 R HA 0.179 4.519 4.340 0.000 0.000 0.231 224 R C 0.892 177.177 176.300 -0.025 0.000 1.119 224 R CA 1.319 57.398 56.100 -0.035 0.000 0.970 224 R CB -0.531 29.734 30.300 -0.058 0.000 0.864 224 R HN 1.020 nan 8.270 nan 0.000 0.440 225 G N 0.402 109.212 108.800 0.017 0.000 2.553 225 G HA2 -0.383 3.577 3.960 0.000 0.000 0.242 225 G HA3 -0.383 3.577 3.960 0.000 0.000 0.242 225 G C -0.878 174.017 174.900 -0.008 0.000 1.277 225 G CA 0.167 45.270 45.100 0.006 0.000 0.910 225 G HN 0.563 nan 8.290 nan 0.000 0.576 226 Q N 0.331 120.134 119.800 0.006 0.000 2.339 226 Q HA 0.056 4.396 4.340 0.000 0.000 0.308 226 Q C 1.522 177.522 176.000 0.000 0.000 1.097 226 Q CA 0.975 56.784 55.803 0.011 0.000 1.007 226 Q CB 0.346 29.104 28.738 0.033 0.000 1.051 226 Q HN 0.610 nan 8.270 nan 0.000 0.381 227 E N 3.303 123.498 120.200 -0.007 0.000 2.153 227 E HA -0.208 4.142 4.350 0.000 0.000 0.194 227 E C 0.419 177.022 176.600 0.005 0.000 0.988 227 E CA 1.678 58.065 56.400 -0.021 0.000 0.811 227 E CB 0.263 29.949 29.700 -0.023 0.000 0.746 227 E HN 0.849 nan 8.360 nan 0.000 0.466 228 D N -1.097 119.330 120.400 0.045 0.000 2.340 228 D HA 0.076 4.716 4.640 0.000 0.000 0.217 228 D C 0.800 177.237 176.300 0.228 0.000 1.081 228 D CA 0.432 54.493 54.000 0.102 0.000 0.842 228 D CB 0.274 41.109 40.800 0.059 0.000 0.934 228 D HN 0.098 nan 8.370 nan 0.000 0.511 229 A N 0.072 123.007 122.820 0.192 0.000 2.460 229 A HA 0.502 4.822 4.320 0.000 0.000 0.258 229 A C 0.315 178.003 177.584 0.172 0.000 1.300 229 A CA -0.173 52.046 52.037 0.302 0.000 0.913 229 A CB -0.249 18.845 19.000 0.157 0.000 1.031 229 A HN 0.239 nan 8.150 nan 0.000 0.512 230 S N -2.375 113.254 115.700 -0.118 0.000 2.537 230 S HA 0.551 5.022 4.470 0.000 0.000 0.270 230 S C -2.674 171.356 174.600 -0.949 0.000 1.142 230 S CA -0.983 56.732 58.200 -0.809 0.000 0.870 230 S CB 1.581 64.490 63.200 -0.486 0.000 1.112 230 S HN -0.087 nan 8.310 nan 0.000 0.466 231 P HA -0.022 nan 4.420 nan 0.000 0.214 231 P C -0.063 176.977 177.300 -0.434 0.000 1.163 231 P CA 1.749 64.411 63.100 -0.730 0.000 0.883 231 P CB -0.179 31.174 31.700 -0.579 0.000 0.788 232 D N -2.870 117.222 120.400 -0.513 0.000 2.493 232 D HA 0.215 4.855 4.640 0.000 0.000 0.239 232 D C 0.403 176.287 176.300 -0.693 0.000 1.049 232 D CA -1.046 52.551 54.000 -0.672 0.000 1.008 232 D CB 0.724 41.079 40.800 -0.742 0.000 1.398 232 D HN -0.041 nan 8.370 nan 0.000 0.513 233 R N -0.148 119.785 120.500 -0.944 0.000 2.466 233 R HA 0.291 4.631 4.340 0.000 0.000 0.279 233 R C 0.048 175.976 176.300 -0.620 0.000 0.976 233 R CA -0.301 55.432 56.100 -0.612 0.000 1.081 233 R CB -0.547 29.496 30.300 -0.429 0.000 1.215 233 R HN 0.406 nan 8.270 nan 0.000 0.546 234 F N 0.235 119.818 119.950 -0.613 0.000 2.619 234 F HA 0.206 4.733 4.527 0.000 0.000 0.293 234 F C 0.798 176.348 175.800 -0.416 0.000 1.119 234 F CA -0.522 57.010 58.000 -0.780 0.000 1.445 234 F CB 0.607 39.205 39.000 -0.670 0.000 1.119 234 F HN -0.041 nan 8.300 nan 0.000 0.573 235 S N 1.680 117.209 115.700 -0.285 0.000 3.983 235 S HA 0.139 4.609 4.470 0.000 0.000 0.194 235 S C -0.648 173.278 174.600 -1.124 0.000 1.464 235 S CA -0.379 57.480 58.200 -0.568 0.000 1.021 235 S CB -1.324 61.711 63.200 -0.275 0.000 1.424 235 S HN 0.494 nan 8.310 nan 0.000 0.473 236 N N -2.361 115.638 118.700 -1.168 0.000 2.710 236 N HA 0.281 5.021 4.740 0.000 0.000 0.257 236 N C 0.394 175.591 175.510 -0.523 0.000 1.327 236 N CA -0.881 51.614 53.050 -0.924 0.000 0.861 236 N CB 0.145 38.377 38.487 -0.425 0.000 1.532 236 N HN -0.190 nan 8.380 nan 0.000 0.499 237 T N -0.744 113.646 114.554 -0.273 0.000 2.684 237 T HA -0.222 4.128 4.350 0.000 0.000 0.267 237 T C 0.985 175.582 174.700 -0.173 0.000 1.036 237 T CA 2.137 64.188 62.100 -0.082 0.000 1.148 237 T CB -0.603 68.145 68.868 -0.201 0.000 0.863 237 T HN 0.784 nan 8.240 nan 0.000 0.436 238 D N -0.210 119.941 120.400 -0.416 0.000 2.097 238 D HA -0.154 4.486 4.640 0.000 0.000 0.195 238 D C 1.874 178.180 176.300 0.011 0.000 0.989 238 D CA 1.040 54.871 54.000 -0.283 0.000 0.827 238 D CB -0.331 40.227 40.800 -0.402 0.000 0.966 238 D HN 0.491 nan 8.370 nan 0.000 0.456 239 Y N 0.603 120.879 120.300 -0.040 0.000 2.145 239 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 239 Y C 2.243 178.200 175.900 0.095 0.000 1.145 239 Y CA 2.087 60.214 58.100 0.046 0.000 1.148 239 Y CB -0.586 37.893 38.460 0.032 0.000 0.981 239 Y HN 0.065 nan 8.280 nan 0.000 0.507 240 A N -0.726 122.182 122.820 0.147 0.000 1.902 240 A HA -0.168 4.152 4.320 0.000 0.000 0.217 240 A C 2.331 179.966 177.584 0.085 0.000 1.181 240 A CA 2.028 54.168 52.037 0.172 0.000 0.623 240 A CB -1.334 17.852 19.000 0.310 0.000 0.818 240 A HN 0.344 nan 8.150 nan 0.000 0.443 241 V N -0.137 119.829 119.914 0.086 0.000 2.295 241 V HA -0.176 3.944 4.120 0.000 0.000 0.246 241 V C 2.821 178.937 176.094 0.037 0.000 1.049 241 V CA 2.015 64.372 62.300 0.095 0.000 1.024 241 V CB -1.393 30.551 31.823 0.201 0.000 0.648 241 V HN 0.619 nan 8.190 nan 0.000 0.447 242 G N -1.757 107.043 108.800 0.001 0.000 2.422 242 G HA2 -0.324 3.637 3.960 0.000 0.000 0.218 242 G HA3 -0.324 3.637 3.960 0.000 0.000 0.218 242 G C 1.562 176.414 174.900 -0.081 0.000 1.146 242 G CA 1.031 46.102 45.100 -0.048 0.000 0.769 242 G HN 0.516 nan 8.290 nan 0.000 0.547 243 Y N 0.984 121.070 120.300 -0.356 0.000 2.200 243 Y HA 0.000 4.551 4.550 0.000 0.000 0.290 243 Y C 2.914 178.733 175.900 -0.135 0.000 1.137 243 Y CA 1.244 59.161 58.100 -0.305 0.000 1.163 243 Y CB -0.137 38.100 38.460 -0.371 0.000 0.988 243 Y HN 0.087 nan 8.280 nan 0.000 0.518 244 M N -0.834 118.739 119.600 -0.046 0.000 2.117 244 M HA -0.233 4.247 4.480 0.000 0.000 0.262 244 M C 2.159 178.394 176.300 -0.109 0.000 1.065 244 M CA 1.609 56.851 55.300 -0.096 0.000 1.114 244 M CB -0.753 31.832 32.600 -0.024 0.000 1.361 244 M HN 0.304 nan 8.290 nan 0.000 0.408 245 L N -0.697 120.484 121.223 -0.071 0.000 2.083 245 L HA -0.190 4.150 4.340 0.000 0.000 0.209 245 L C 2.726 179.544 176.870 -0.087 0.000 1.083 245 L CA 1.091 55.893 54.840 -0.063 0.000 0.752 245 L CB -0.715 41.322 42.059 -0.038 0.000 0.899 245 L HN 0.330 nan 8.230 nan 0.000 0.433 246 R N 0.866 121.299 120.500 -0.111 0.000 2.092 246 R HA -0.116 4.224 4.340 0.000 0.000 0.231 246 R C 2.023 178.214 176.300 -0.181 0.000 1.119 246 R CA 1.139 57.167 56.100 -0.120 0.000 0.970 246 R CB -0.102 30.142 30.300 -0.095 0.000 0.864 246 R HN 0.361 nan 8.270 nan 0.000 0.440 247 L N -0.420 120.638 121.223 -0.276 0.000 2.599 247 L HA 0.137 4.477 4.340 0.000 0.000 0.230 247 L C 1.143 177.919 176.870 -0.156 0.000 1.141 247 L CA 0.714 55.394 54.840 -0.265 0.000 0.877 247 L CB 0.358 42.195 42.059 -0.370 0.000 1.009 247 L HN 0.639 nan 8.230 nan 0.000 0.447 248 G N -0.551 108.176 108.800 -0.121 0.000 2.192 248 G HA2 -0.203 3.757 3.960 0.000 0.000 0.193 248 G HA3 -0.203 3.757 3.960 0.000 0.000 0.193 248 G C 0.377 175.232 174.900 -0.076 0.000 0.999 248 G CA -0.195 44.853 45.100 -0.088 0.000 0.659 248 G HN 0.405 nan 8.290 nan 0.000 0.503 249 A N 1.279 124.053 122.820 -0.078 0.000 2.491 249 A HA 0.626 4.946 4.320 0.000 0.000 0.261 249 A C -1.663 175.896 177.584 -0.041 0.000 1.101 249 A CA -0.527 51.475 52.037 -0.057 0.000 0.772 249 A CB 0.050 19.019 19.000 -0.051 0.000 1.043 249 A HN 0.165 nan 8.150 nan 0.000 0.501 250 P HA 0.242 nan 4.420 nan 0.000 0.271 250 P C 0.855 178.150 177.300 -0.009 0.000 1.216 250 P CA 0.340 63.426 63.100 -0.022 0.000 0.771 250 P CB 1.162 32.850 31.700 -0.020 0.000 0.864 251 A N 3.074 125.888 122.820 -0.009 0.000 1.940 251 A HA -0.198 4.122 4.320 0.000 0.000 0.219 251 A C 2.051 179.644 177.584 0.016 0.000 1.176 251 A CA 2.286 54.323 52.037 0.001 0.000 0.631 251 A CB -1.704 17.292 19.000 -0.007 0.000 0.814 251 A HN 0.604 nan 8.150 nan 0.000 0.446 252 S N -0.646 115.060 115.700 0.010 0.000 2.500 252 S HA -0.071 4.399 4.470 0.000 0.000 0.239 252 S C 1.323 175.945 174.600 0.036 0.000 0.989 252 S CA 1.375 59.585 58.200 0.016 0.000 0.951 252 S CB -0.196 63.006 63.200 0.004 0.000 0.759 252 S HN 0.619 nan 8.310 nan 0.000 0.523 253 K N -0.026 120.400 120.400 0.043 0.000 2.387 253 K HA 0.336 4.656 4.320 0.000 0.000 0.203 253 K C -0.671 175.992 176.600 0.105 0.000 1.030 253 K CA -0.267 56.069 56.287 0.082 0.000 1.099 253 K CB 0.369 32.904 32.500 0.058 0.000 0.863 253 K HN 0.276 nan 8.250 nan 0.000 0.529 254 L N 1.641 122.907 121.223 0.071 0.000 2.272 254 L HA 0.297 4.637 4.340 0.000 0.000 0.289 254 L C -0.909 176.004 176.870 0.072 0.000 1.032 254 L CA -0.653 54.233 54.840 0.075 0.000 0.810 254 L CB 1.575 43.662 42.059 0.046 0.000 1.205 254 L HN -0.272 nan 8.230 nan 0.000 0.422 255 V N 6.449 126.417 119.914 0.091 0.000 2.384 255 V HA 0.397 4.517 4.120 0.000 0.000 0.287 255 V C 0.272 176.425 176.094 0.098 0.000 1.020 255 V CA -0.508 61.822 62.300 0.051 0.000 0.850 255 V CB 1.533 33.329 31.823 -0.044 0.000 0.987 255 V HN 0.824 nan 8.190 nan 0.000 0.436 256 M N 4.165 123.820 119.600 0.092 0.000 2.146 256 M HA 0.473 4.953 4.480 0.000 0.000 0.352 256 M C 0.738 177.132 176.300 0.157 0.000 1.343 256 M CA -0.137 55.234 55.300 0.118 0.000 1.115 256 M CB 0.597 33.268 32.600 0.119 0.000 1.657 256 M HN 0.804 nan 8.290 nan 0.000 0.471 257 G N 6.156 115.073 108.800 0.195 0.000 2.406 257 G HA2 0.489 4.449 3.960 0.000 0.000 0.251 257 G HA3 0.489 4.449 3.960 0.000 0.000 0.251 257 G C -0.732 174.382 174.900 0.358 0.000 1.271 257 G CA -0.493 44.812 45.100 0.342 0.000 0.859 257 G HN 0.797 nan 8.290 nan 0.000 0.540 258 I N 4.315 125.094 120.570 0.348 0.000 2.499 258 I HA 0.328 4.498 4.170 0.000 0.000 0.288 258 I C -2.231 173.987 176.117 0.168 0.000 1.048 258 I CA -2.258 59.172 61.300 0.215 0.000 1.062 258 I CB 3.330 41.398 38.000 0.114 0.000 1.238 258 I HN 0.339 nan 8.210 nan 0.000 0.426 259 P HA 0.243 nan 4.420 nan 0.000 0.284 259 P C 0.121 177.372 177.300 -0.081 0.000 1.258 259 P CA -0.340 62.658 63.100 -0.171 0.000 0.824 259 P CB 1.673 33.001 31.700 -0.621 0.000 1.038 260 T N -1.781 112.815 114.554 0.071 0.000 3.054 260 T HA 0.249 4.599 4.350 0.000 0.000 0.255 260 T C 0.635 175.435 174.700 0.167 0.000 1.035 260 T CA -0.155 61.995 62.100 0.085 0.000 0.941 260 T CB -0.704 68.249 68.868 0.142 0.000 1.026 260 T HN 0.372 nan 8.240 nan 0.000 0.533 261 F N 0.807 120.813 119.950 0.093 0.000 2.450 261 F HA 0.897 5.424 4.527 0.000 0.000 0.328 261 F C 0.285 176.140 175.800 0.092 0.000 1.068 261 F CA -1.905 56.126 58.000 0.051 0.000 1.007 261 F CB 0.640 39.626 39.000 -0.024 0.000 1.251 261 F HN 0.054 nan 8.300 nan 0.000 0.492 262 G N 0.546 109.418 108.800 0.120 0.000 2.454 262 G HA2 0.571 4.531 3.960 0.000 0.000 0.329 262 G HA3 0.571 4.531 3.960 0.000 0.000 0.329 262 G C -1.812 173.030 174.900 -0.097 0.000 1.177 262 G CA -1.259 43.853 45.100 0.019 0.000 0.951 262 G HN 0.875 nan 8.290 nan 0.000 0.485 263 R N 0.106 120.461 120.500 -0.242 0.000 2.310 263 R HA 0.548 4.888 4.340 0.000 0.000 0.324 263 R C 0.069 176.110 176.300 -0.432 0.000 0.955 263 R CA -0.353 55.547 56.100 -0.333 0.000 0.830 263 R CB 0.947 31.021 30.300 -0.376 0.000 1.154 263 R HN 0.646 nan 8.270 nan 0.000 0.458 264 S N 3.065 118.456 115.700 -0.515 0.000 2.638 264 S HA 0.766 5.236 4.470 0.000 0.000 0.298 264 S C -0.637 173.492 174.600 -0.786 0.000 1.111 264 S CA -0.599 57.302 58.200 -0.497 0.000 1.027 264 S CB 1.001 64.040 63.200 -0.268 0.000 1.064 264 S HN 0.371 nan 8.310 nan 0.000 0.525 265 F N -0.722 119.312 119.950 0.140 0.000 2.629 265 F HA 0.543 5.070 4.527 0.000 0.000 0.316 265 F C 0.178 176.038 175.800 0.101 0.000 1.081 265 F CA -0.860 57.188 58.000 0.080 0.000 0.954 265 F CB 1.964 40.964 39.000 -0.001 0.000 1.337 265 F HN 0.488 nan 8.300 nan 0.000 0.474 266 T N 3.200 117.916 114.554 0.270 0.000 2.756 266 T HA 0.533 4.883 4.350 0.000 0.000 0.290 266 T C -0.126 174.664 174.700 0.151 0.000 0.985 266 T CA -0.524 61.689 62.100 0.187 0.000 0.955 266 T CB 0.293 69.237 68.868 0.126 0.000 0.930 266 T HN 0.293 nan 8.240 nan 0.000 0.451 267 L N 2.262 123.577 121.223 0.154 0.000 2.456 267 L HA 0.357 4.697 4.340 0.000 0.000 0.272 267 L C 1.366 178.271 176.870 0.058 0.000 1.189 267 L CA -0.413 54.480 54.840 0.088 0.000 0.846 267 L CB 0.407 42.545 42.059 0.132 0.000 1.111 267 L HN 0.748 nan 8.230 nan 0.000 0.475 268 A N 1.519 124.350 122.820 0.017 0.000 2.348 268 A HA 0.301 4.621 4.320 0.000 0.000 0.224 268 A C 0.683 178.275 177.584 0.014 0.000 1.227 268 A CA 0.581 52.626 52.037 0.014 0.000 0.885 268 A CB 0.029 19.024 19.000 -0.008 0.000 0.933 268 A HN 0.771 nan 8.150 nan 0.000 0.506 269 S N -2.089 113.623 115.700 0.021 0.000 2.757 269 S HA 0.347 4.817 4.470 0.000 0.000 0.285 269 S C 0.793 175.420 174.600 0.044 0.000 1.196 269 S CA 0.463 58.677 58.200 0.023 0.000 0.856 269 S CB 0.367 63.569 63.200 0.004 0.000 1.212 269 S HN 0.691 nan 8.310 nan 0.000 0.516 270 S N -0.105 115.620 115.700 0.042 0.000 2.522 270 S HA 0.123 4.593 4.470 0.000 0.000 0.227 270 S C 0.259 174.901 174.600 0.070 0.000 0.986 270 S CA 0.057 58.292 58.200 0.059 0.000 0.929 270 S CB -0.630 62.599 63.200 0.048 0.000 0.769 270 S HN 0.647 nan 8.310 nan 0.000 0.529 271 E N 2.346 122.576 120.200 0.049 0.000 2.344 271 E HA 0.163 4.513 4.350 0.000 0.000 0.270 271 E C 0.472 177.124 176.600 0.087 0.000 1.021 271 E CA 0.506 56.936 56.400 0.050 0.000 0.887 271 E CB 1.182 30.885 29.700 0.005 0.000 0.997 271 E HN 0.578 nan 8.360 nan 0.000 0.429 272 T N -1.083 113.562 114.554 0.151 0.000 3.111 272 T HA 0.266 4.616 4.350 0.000 0.000 0.284 272 T C 0.727 175.664 174.700 0.395 0.000 0.983 272 T CA -0.186 62.101 62.100 0.311 0.000 0.900 272 T CB 0.485 69.589 68.868 0.392 0.000 1.132 272 T HN 0.343 nan 8.240 nan 0.000 0.531 273 G N 1.168 110.079 108.800 0.186 0.000 2.535 273 G HA2 0.531 4.491 3.960 0.000 0.000 0.282 273 G HA3 0.531 4.491 3.960 0.000 0.000 0.282 273 G C -0.399 174.505 174.900 0.007 0.000 1.350 273 G CA -0.607 44.588 45.100 0.159 0.000 1.039 273 G HN 0.310 nan 8.290 nan 0.000 0.509 274 V N 0.468 120.381 119.914 -0.002 0.000 2.655 274 V HA 0.433 4.553 4.120 0.000 0.000 0.300 274 V C 1.529 177.568 176.094 -0.091 0.000 1.044 274 V CA 1.700 63.965 62.300 -0.058 0.000 1.095 274 V CB 0.542 32.407 31.823 0.071 0.000 0.952 274 V HN 1.804 nan 8.190 nan 0.000 0.485 275 G N 3.567 112.255 108.800 -0.186 0.000 2.157 275 G HA2 -0.102 3.858 3.960 0.000 0.000 0.248 275 G HA3 -0.102 3.858 3.960 0.000 0.000 0.248 275 G C 0.348 175.158 174.900 -0.151 0.000 0.979 275 G CA 0.127 45.184 45.100 -0.071 0.000 0.650 275 G HN 1.468 nan 8.290 nan 0.000 0.529 276 A N 1.104 123.770 122.820 -0.257 0.000 2.371 276 A HA 0.723 5.043 4.320 0.000 0.000 0.257 276 A C -1.298 176.140 177.584 -0.244 0.000 1.089 276 A CA -0.821 51.091 52.037 -0.209 0.000 0.794 276 A CB 0.499 19.388 19.000 -0.185 0.000 1.029 276 A HN 0.247 nan 8.150 nan 0.000 0.488 277 P HA 0.270 nan 4.420 nan 0.000 0.268 277 P C -0.615 176.596 177.300 -0.149 0.000 1.205 277 P CA 0.456 63.469 63.100 -0.144 0.000 0.771 277 P CB 0.422 32.068 31.700 -0.090 0.000 0.858 278 I N -0.839 119.640 120.570 -0.152 0.000 2.957 278 I HA 0.510 4.680 4.170 0.000 0.000 0.310 278 I C 0.789 176.886 176.117 -0.034 0.000 1.063 278 I CA -0.921 60.320 61.300 -0.098 0.000 1.033 278 I CB 2.236 40.143 38.000 -0.155 0.000 1.230 278 I HN 0.212 nan 8.210 nan 0.000 0.447 279 S N 1.025 116.735 115.700 0.016 0.000 2.512 279 S HA 0.706 5.176 4.470 0.000 0.000 0.216 279 S C 0.620 175.245 174.600 0.042 0.000 1.006 279 S CA 0.155 58.369 58.200 0.023 0.000 0.915 279 S CB 0.156 63.373 63.200 0.029 0.000 0.824 279 S HN 1.468 nan 8.310 nan 0.000 0.497 280 G N 1.388 110.234 108.800 0.077 0.000 2.327 280 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 280 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 280 G C -3.505 171.494 174.900 0.165 0.000 1.290 280 G CA -0.704 44.455 45.100 0.100 0.000 0.857 280 G HN 0.075 nan 8.290 nan 0.000 0.520 281 P HA 0.379 nan 4.420 nan 0.000 0.271 281 P C 0.715 178.048 177.300 0.055 0.000 1.244 281 P CA 0.488 63.636 63.100 0.080 0.000 0.793 281 P CB 0.547 32.258 31.700 0.018 0.000 0.984 282 G N 0.460 109.250 108.800 -0.017 0.000 2.599 282 G HA2 0.361 4.321 3.960 0.000 0.000 0.264 282 G HA3 0.361 4.321 3.960 0.000 0.000 0.264 282 G C 0.044 174.943 174.900 -0.002 0.000 1.200 282 G CA -0.861 44.241 45.100 0.003 0.000 0.896 282 G HN 0.419 nan 8.290 nan 0.000 0.536 283 I N 2.491 123.076 120.570 0.024 0.000 2.683 283 I HA 0.068 4.238 4.170 0.000 0.000 0.286 283 I C -1.362 174.754 176.117 -0.002 0.000 1.175 283 I CA -1.087 60.228 61.300 0.025 0.000 1.429 283 I CB 0.890 38.924 38.000 0.057 0.000 1.371 283 I HN 0.282 nan 8.210 nan 0.000 0.569 284 P HA 0.017 nan 4.420 nan 0.000 0.267 284 P C 0.018 177.315 177.300 -0.006 0.000 1.200 284 P CA -0.201 62.891 63.100 -0.014 0.000 0.772 284 P CB 0.332 32.028 31.700 -0.006 0.000 0.855 285 G N 2.408 111.202 108.800 -0.010 0.000 2.527 285 G HA2 0.022 3.982 3.960 0.000 0.000 0.248 285 G HA3 0.022 3.982 3.960 0.000 0.000 0.248 285 G C 1.081 175.995 174.900 0.024 0.000 1.231 285 G CA -0.482 44.626 45.100 0.014 0.000 0.838 285 G HN 0.307 nan 8.290 nan 0.000 0.570 286 R N 1.062 121.573 120.500 0.018 0.000 2.127 286 R HA -0.057 4.283 4.340 0.000 0.000 0.238 286 R C 1.709 177.793 176.300 -0.359 0.000 1.134 286 R CA 1.167 57.152 56.100 -0.193 0.000 0.975 286 R CB -0.488 29.624 30.300 -0.314 0.000 0.865 286 R HN 0.651 nan 8.270 nan 0.000 0.447 287 F N -0.871 119.145 119.950 0.111 0.000 2.553 287 F HA 0.047 4.574 4.527 0.000 0.000 0.282 287 F C 2.377 178.251 175.800 0.124 0.000 1.089 287 F CA 1.017 59.111 58.000 0.156 0.000 1.411 287 F CB -0.653 38.516 39.000 0.282 0.000 1.125 287 F HN -0.010 nan 8.300 nan 0.000 0.610 288 T N -2.342 112.355 114.554 0.237 0.000 3.014 288 T HA -0.011 4.339 4.350 0.000 0.000 0.263 288 T C 0.841 175.599 174.700 0.096 0.000 1.078 288 T CA 0.127 62.310 62.100 0.139 0.000 1.135 288 T CB -0.543 68.347 68.868 0.038 0.000 0.895 288 T HN 0.149 nan 8.240 nan 0.000 0.480 289 K N 1.736 122.173 120.400 0.063 0.000 3.490 289 K HA -0.197 4.123 4.320 0.000 0.000 0.273 289 K C -0.264 176.348 176.600 0.020 0.000 0.916 289 K CA 0.726 57.033 56.287 0.035 0.000 0.718 289 K CB -1.437 31.090 32.500 0.046 0.000 1.477 289 K HN 0.775 nan 8.250 nan 0.000 0.452 290 E N 0.393 120.591 120.200 -0.004 0.000 2.316 290 E HA 0.429 4.779 4.350 0.000 0.000 0.254 290 E C -0.648 175.923 176.600 -0.048 0.000 0.902 290 E CA -0.427 55.955 56.400 -0.029 0.000 0.801 290 E CB 1.182 30.855 29.700 -0.044 0.000 1.270 290 E HN 0.349 nan 8.360 nan 0.000 0.414 291 A N 2.760 125.557 122.820 -0.039 0.000 2.567 291 A HA 0.403 4.723 4.320 0.000 0.000 0.240 291 A C 1.331 178.873 177.584 -0.070 0.000 1.053 291 A CA 1.163 53.175 52.037 -0.041 0.000 0.755 291 A CB -0.318 18.670 19.000 -0.021 0.000 0.978 291 A HN 1.275 nan 8.150 nan 0.000 0.507 292 G N 1.727 110.469 108.800 -0.098 0.000 2.195 292 G HA2 -0.149 3.811 3.960 0.000 0.000 0.246 292 G HA3 -0.149 3.811 3.960 0.000 0.000 0.246 292 G C 0.340 175.127 174.900 -0.187 0.000 0.984 292 G CA 0.525 45.529 45.100 -0.161 0.000 0.633 292 G HN 1.398 nan 8.290 nan 0.000 0.525 293 T N 0.549 115.018 114.554 -0.142 0.000 2.900 293 T HA 0.737 5.087 4.350 0.000 0.000 0.295 293 T C -0.578 174.061 174.700 -0.101 0.000 1.044 293 T CA -0.410 61.619 62.100 -0.118 0.000 0.995 293 T CB 2.202 70.976 68.868 -0.156 0.000 1.072 293 T HN 0.487 nan 8.240 nan 0.000 0.473 294 L N 1.639 122.820 121.223 -0.070 0.000 2.493 294 L HA 0.719 5.059 4.340 0.000 0.000 0.265 294 L C 0.110 176.924 176.870 -0.093 0.000 0.954 294 L CA -1.275 53.494 54.840 -0.119 0.000 0.844 294 L CB 1.869 43.816 42.059 -0.186 0.000 1.302 294 L HN 0.779 nan 8.230 nan 0.000 0.405 295 A N 1.068 123.735 122.820 -0.255 0.000 2.366 295 A HA 0.144 4.464 4.320 0.000 0.000 0.249 295 A C 0.470 177.886 177.584 -0.280 0.000 1.084 295 A CA 0.166 52.001 52.037 -0.338 0.000 0.794 295 A CB 0.100 18.521 19.000 -0.965 0.000 1.034 295 A HN 0.762 nan 8.150 nan 0.000 0.491 296 Y N 1.269 121.447 120.300 -0.202 0.000 2.165 296 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 296 Y C 2.056 177.870 175.900 -0.144 0.000 1.155 296 Y CA 2.716 60.759 58.100 -0.094 0.000 1.164 296 Y CB -0.775 37.710 38.460 0.042 0.000 0.978 296 Y HN 0.819 nan 8.280 nan 0.000 0.513 297 Y N -1.119 119.033 120.300 -0.247 0.000 2.333 297 Y HA -0.047 4.503 4.550 0.000 0.000 0.290 297 Y C 1.855 177.500 175.900 -0.425 0.000 1.144 297 Y CA 1.242 59.044 58.100 -0.498 0.000 1.228 297 Y CB -1.151 36.773 38.460 -0.892 0.000 0.985 297 Y HN 0.153 nan 8.280 nan 0.000 0.542 298 E N 0.804 120.687 120.200 -0.528 0.000 2.158 298 E HA -0.040 4.310 4.350 0.000 0.000 0.191 298 E C 2.063 178.582 176.600 -0.135 0.000 0.982 298 E CA 1.067 57.341 56.400 -0.210 0.000 0.823 298 E CB -0.134 29.436 29.700 -0.218 0.000 0.766 298 E HN 0.553 nan 8.360 nan 0.000 0.468 299 I N 0.733 121.150 120.570 -0.255 0.000 2.252 299 I HA -0.306 3.864 4.170 0.000 0.000 0.245 299 I C 2.278 178.263 176.117 -0.220 0.000 1.102 299 I CA 0.599 61.741 61.300 -0.262 0.000 1.385 299 I CB -0.267 37.496 38.000 -0.394 0.000 1.064 299 I HN 0.241 nan 8.210 nan 0.000 0.414 300 c N 0.616 119.009 118.600 -0.345 0.000 2.403 300 c HA -0.197 4.373 4.570 0.000 0.000 0.277 300 c C 2.434 176.492 174.090 -0.055 0.000 1.248 300 c CA 0.831 57.017 56.329 -0.240 0.000 1.762 300 c CB -1.069 41.279 42.510 -0.270 0.000 2.014 300 c HN 0.533 nan 8.230 nan 0.000 0.486 301 D N -0.328 120.089 120.400 0.028 0.000 2.103 301 D HA -0.104 4.536 4.640 0.000 0.000 0.199 301 D C 1.803 178.150 176.300 0.078 0.000 0.978 301 D CA 1.061 55.117 54.000 0.092 0.000 0.829 301 D CB -0.493 40.416 40.800 0.182 0.000 0.981 301 D HN 0.519 nan 8.370 nan 0.000 0.464 302 F N 1.839 121.751 119.950 -0.063 0.000 2.161 302 F HA -0.150 4.378 4.527 0.000 0.000 0.300 302 F C 2.157 177.908 175.800 -0.081 0.000 1.089 302 F CA 0.980 58.940 58.000 -0.066 0.000 1.282 302 F CB -0.219 38.721 39.000 -0.100 0.000 1.010 302 F HN -0.122 nan 8.300 nan 0.000 0.485 303 L N 0.243 121.462 121.223 -0.006 0.000 2.265 303 L HA -0.137 4.203 4.340 0.000 0.000 0.215 303 L C 0.934 177.726 176.870 -0.130 0.000 1.117 303 L CA 0.635 55.424 54.840 -0.084 0.000 0.782 303 L CB -0.639 41.387 42.059 -0.055 0.000 0.914 303 L HN -0.073 nan 8.230 nan 0.000 0.441 304 R N 0.839 121.273 120.500 -0.111 0.000 2.402 304 R HA 0.159 4.499 4.340 0.000 0.000 0.331 304 R C 1.033 177.250 176.300 -0.139 0.000 1.040 304 R CA 0.711 56.754 56.100 -0.094 0.000 0.980 304 R CB -0.059 30.206 30.300 -0.057 0.000 0.967 304 R HN 0.353 nan 8.270 nan 0.000 0.440 305 G N 1.348 110.074 108.800 -0.123 0.000 2.176 305 G HA2 -0.289 3.672 3.960 0.000 0.000 0.232 305 G HA3 -0.289 3.672 3.960 0.000 0.000 0.232 305 G C 0.221 175.022 174.900 -0.166 0.000 0.986 305 G CA -0.036 44.987 45.100 -0.127 0.000 0.643 305 G HN 0.803 nan 8.290 nan 0.000 0.522 306 A N -0.440 122.251 122.820 -0.216 0.000 2.252 306 A HA 0.853 5.173 4.320 0.000 0.000 0.305 306 A C 0.327 177.842 177.584 -0.116 0.000 1.097 306 A CA 0.659 52.565 52.037 -0.219 0.000 0.849 306 A CB 0.900 19.700 19.000 -0.333 0.000 1.142 306 A HN 0.712 nan 8.150 nan 0.000 0.499 307 T N 0.756 115.263 114.554 -0.078 0.000 2.786 307 T HA 0.495 4.846 4.350 0.000 0.000 0.283 307 T C -0.596 173.967 174.700 -0.229 0.000 0.992 307 T CA -0.235 61.782 62.100 -0.138 0.000 0.954 307 T CB 1.051 69.875 68.868 -0.073 0.000 0.934 307 T HN 0.410 nan 8.240 nan 0.000 0.440 308 V N 5.175 124.905 119.914 -0.307 0.000 2.481 308 V HA 0.398 4.518 4.120 0.000 0.000 0.286 308 V C -0.227 175.497 176.094 -0.617 0.000 1.042 308 V CA -0.700 61.423 62.300 -0.295 0.000 0.928 308 V CB 0.984 32.760 31.823 -0.078 0.000 0.986 308 V HN 0.825 nan 8.190 nan 0.000 0.462 309 H N 4.337 123.119 119.070 -0.481 0.000 2.589 309 H HA 0.496 5.052 4.556 0.000 0.000 0.351 309 H C -0.506 174.611 175.328 -0.351 0.000 1.074 309 H CA -0.743 55.026 56.048 -0.465 0.000 1.203 309 H CB 1.984 31.287 29.762 -0.765 0.000 1.558 309 H HN 0.517 nan 8.280 nan 0.000 0.522 310 R N 2.840 123.306 120.500 -0.056 0.000 2.254 310 R HA 0.338 4.678 4.340 0.000 0.000 0.318 310 R C 0.158 176.496 176.300 0.063 0.000 1.031 310 R CA -0.654 55.433 56.100 -0.021 0.000 0.905 310 R CB 1.251 31.536 30.300 -0.024 0.000 1.050 310 R HN 0.448 nan 8.270 nan 0.000 0.456 311 I N 4.816 125.448 120.570 0.104 0.000 2.452 311 I HA 0.018 4.188 4.170 0.000 0.000 0.287 311 I C 0.628 176.794 176.117 0.081 0.000 1.079 311 I CA -0.139 61.257 61.300 0.160 0.000 1.387 311 I CB 0.395 38.511 38.000 0.193 0.000 1.404 311 I HN 0.341 nan 8.210 nan 0.000 0.522 312 L N 6.752 128.025 121.223 0.083 0.000 2.499 312 L HA 0.129 4.469 4.340 0.000 0.000 0.273 312 L C 1.499 178.389 176.870 0.033 0.000 1.195 312 L CA 0.641 55.509 54.840 0.047 0.000 0.882 312 L CB 0.141 42.227 42.059 0.045 0.000 1.133 312 L HN 1.007 nan 8.230 nan 0.000 0.483 313 G N 1.786 110.594 108.800 0.012 0.000 2.347 313 G HA2 -0.327 3.633 3.960 0.000 0.000 0.247 313 G HA3 -0.327 3.633 3.960 0.000 0.000 0.247 313 G C 0.913 175.854 174.900 0.068 0.000 1.037 313 G CA 0.528 45.628 45.100 0.001 0.000 0.622 313 G HN 0.666 nan 8.290 nan 0.000 0.521 314 Q N -0.514 119.316 119.800 0.050 0.000 2.402 314 Q HA 0.151 4.491 4.340 0.000 0.000 0.206 314 Q C 1.001 176.990 176.000 -0.018 0.000 0.919 314 Q CA 0.600 56.416 55.803 0.021 0.000 0.923 314 Q CB 0.253 28.965 28.738 -0.044 0.000 1.048 314 Q HN 0.580 nan 8.270 nan 0.000 0.515 315 Q N -0.514 119.287 119.800 0.002 0.000 2.494 315 Q HA -0.148 4.192 4.340 0.000 0.000 0.272 315 Q C -0.577 175.354 176.000 -0.115 0.000 1.145 315 Q CA 1.100 56.892 55.803 -0.018 0.000 0.943 315 Q CB -2.413 26.358 28.738 0.055 0.000 1.338 315 Q HN 0.344 nan 8.270 nan 0.000 0.492 316 V N -4.152 115.651 119.914 -0.185 0.000 3.114 316 V HA 0.920 5.040 4.120 0.000 0.000 0.308 316 V C -2.693 173.280 176.094 -0.201 0.000 1.168 316 V CA -2.192 59.926 62.300 -0.303 0.000 1.015 316 V CB 2.809 34.192 31.823 -0.733 0.000 1.050 316 V HN -0.094 nan 8.190 nan 0.000 0.433 317 P HA 0.574 nan 4.420 nan 0.000 0.285 317 P C -1.964 175.279 177.300 -0.094 0.000 1.280 317 P CA -0.389 62.581 63.100 -0.216 0.000 0.862 317 P CB 1.706 33.165 31.700 -0.402 0.000 1.153 318 Y N -1.296 118.942 120.300 -0.102 0.000 2.576 318 Y HA 0.872 5.422 4.550 0.000 0.000 0.346 318 Y C -1.497 174.399 175.900 -0.006 0.000 1.018 318 Y CA -1.600 56.367 58.100 -0.221 0.000 1.050 318 Y CB 1.081 39.052 38.460 -0.815 0.000 1.280 318 Y HN 0.595 nan 8.280 nan 0.000 0.474 319 A N 1.241 124.157 122.820 0.159 0.000 2.435 319 A HA 0.794 5.114 4.320 0.000 0.000 0.304 319 A C -1.066 176.673 177.584 0.258 0.000 1.064 319 A CA -0.607 51.548 52.037 0.198 0.000 0.727 319 A CB 1.840 21.040 19.000 0.334 0.000 1.284 319 A HN 0.963 nan 8.150 nan 0.000 0.415 320 T N 0.410 115.139 114.554 0.291 0.000 2.933 320 T HA 0.649 4.999 4.350 0.000 0.000 0.305 320 T C -1.430 173.408 174.700 0.231 0.000 1.092 320 T CA -0.502 61.827 62.100 0.381 0.000 1.008 320 T CB 0.992 70.116 68.868 0.428 0.000 1.102 320 T HN 0.812 nan 8.240 nan 0.000 0.469 321 K N 2.938 123.477 120.400 0.231 0.000 2.571 321 K HA 0.538 4.858 4.320 0.000 0.000 0.252 321 K C 0.532 177.198 176.600 0.110 0.000 0.956 321 K CA 0.207 56.496 56.287 0.004 0.000 0.822 321 K CB 1.034 33.291 32.500 -0.404 0.000 1.286 321 K HN 1.070 nan 8.250 nan 0.000 0.439 322 G N 3.485 112.343 108.800 0.096 0.000 2.596 322 G HA2 -0.403 3.557 3.960 0.000 0.000 0.295 322 G HA3 -0.403 3.557 3.960 0.000 0.000 0.295 322 G C 0.216 175.217 174.900 0.169 0.000 1.240 322 G CA 0.617 45.784 45.100 0.112 0.000 0.985 322 G HN 0.888 nan 8.290 nan 0.000 0.555 323 N N 1.254 120.053 118.700 0.165 0.000 2.370 323 N HA 0.093 4.833 4.740 0.000 0.000 0.198 323 N C 0.383 176.042 175.510 0.248 0.000 1.156 323 N CA 0.817 53.976 53.050 0.181 0.000 0.839 323 N CB 0.267 38.833 38.487 0.131 0.000 0.989 323 N HN 0.613 nan 8.380 nan 0.000 0.468 324 Q N -0.050 119.947 119.800 0.329 0.000 2.266 324 Q HA 0.338 4.678 4.340 0.000 0.000 0.261 324 Q C -1.446 174.895 176.000 0.568 0.000 0.985 324 Q CA -0.338 55.712 55.803 0.412 0.000 0.873 324 Q CB 2.012 31.040 28.738 0.484 0.000 1.306 324 Q HN 0.439 nan 8.270 nan 0.000 0.447 325 W N 1.859 123.314 121.300 0.257 0.000 3.097 325 W HA 0.546 5.206 4.660 0.000 0.000 0.335 325 W C -1.743 174.876 176.519 0.166 0.000 1.114 325 W CA -0.700 56.829 57.345 0.307 0.000 1.231 325 W CB 1.281 30.934 29.460 0.323 0.000 1.388 325 W HN 0.367 nan 8.180 nan 0.000 0.485 326 V N 6.010 126.041 119.914 0.195 0.000 2.686 326 V HA 0.838 4.958 4.120 0.000 0.000 0.306 326 V C -0.435 175.698 176.094 0.065 0.000 1.065 326 V CA -0.407 61.947 62.300 0.090 0.000 0.894 326 V CB 1.631 33.298 31.823 -0.260 0.000 1.004 326 V HN 0.724 nan 8.190 nan 0.000 0.424 327 G N 6.014 114.910 108.800 0.159 0.000 2.319 327 G HA2 0.622 4.582 3.960 0.000 0.000 0.308 327 G HA3 0.622 4.582 3.960 0.000 0.000 0.308 327 G C -1.119 173.721 174.900 -0.101 0.000 1.117 327 G CA -0.122 44.931 45.100 -0.079 0.000 0.903 327 G HN 1.203 nan 8.290 nan 0.000 0.436 328 Y N -0.307 119.967 120.300 -0.043 0.000 2.818 328 Y HA 0.779 5.329 4.550 0.000 0.000 0.322 328 Y C -1.222 174.806 175.900 0.213 0.000 1.323 328 Y CA -1.955 56.189 58.100 0.074 0.000 1.090 328 Y CB 0.936 39.443 38.460 0.079 0.000 1.328 328 Y HN 0.372 nan 8.280 nan 0.000 0.482 329 D N 0.586 121.042 120.400 0.093 0.000 2.481 329 D HA 0.413 5.053 4.640 0.000 0.000 0.244 329 D C -1.397 174.906 176.300 0.005 0.000 1.057 329 D CA -0.343 53.629 54.000 -0.047 0.000 0.848 329 D CB 1.637 42.407 40.800 -0.049 0.000 1.388 329 D HN 0.655 nan 8.370 nan 0.000 0.475 330 D N 0.421 120.793 120.400 -0.047 0.000 2.654 330 D HA 0.197 4.837 4.640 0.000 0.000 0.255 330 D C 0.692 176.965 176.300 -0.045 0.000 1.101 330 D CA -0.521 53.493 54.000 0.024 0.000 1.116 330 D CB 0.437 41.374 40.800 0.228 0.000 1.348 330 D HN 0.077 nan 8.370 nan 0.000 0.609 331 Q N -0.266 119.535 119.800 0.003 0.000 2.096 331 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 331 Q C 1.786 177.787 176.000 0.002 0.000 0.982 331 Q CA 2.094 57.898 55.803 0.002 0.000 0.850 331 Q CB -0.189 28.576 28.738 0.045 0.000 0.901 331 Q HN 0.705 nan 8.270 nan 0.000 0.422 332 E N -0.229 119.978 120.200 0.012 0.000 2.051 332 E HA -0.211 4.139 4.350 0.000 0.000 0.192 332 E C 1.886 178.475 176.600 -0.018 0.000 0.991 332 E CA 1.531 57.932 56.400 0.002 0.000 0.799 332 E CB -0.010 29.693 29.700 0.005 0.000 0.748 332 E HN 0.451 nan 8.360 nan 0.000 0.449 333 S N 0.061 115.735 115.700 -0.043 0.000 2.406 333 S HA -0.111 4.359 4.470 0.000 0.000 0.228 333 S C 2.204 176.772 174.600 -0.054 0.000 1.020 333 S CA 1.035 59.197 58.200 -0.065 0.000 0.965 333 S CB -0.445 62.685 63.200 -0.116 0.000 0.798 333 S HN 0.291 nan 8.310 nan 0.000 0.488 334 V N 0.175 120.060 119.914 -0.048 0.000 2.667 334 V HA 0.048 4.168 4.120 0.000 0.000 0.252 334 V C 2.445 178.528 176.094 -0.020 0.000 1.065 334 V CA 1.788 64.067 62.300 -0.035 0.000 1.083 334 V CB -1.038 30.763 31.823 -0.037 0.000 0.692 334 V HN 0.487 nan 8.190 nan 0.000 0.468 335 K N 0.755 121.147 120.400 -0.014 0.000 2.097 335 K HA -0.110 4.210 4.320 0.000 0.000 0.205 335 K C 2.306 178.910 176.600 0.006 0.000 1.050 335 K CA 1.598 57.882 56.287 -0.004 0.000 0.938 335 K CB -0.187 32.314 32.500 0.003 0.000 0.718 335 K HN 0.543 nan 8.250 nan 0.000 0.442 336 S N 1.024 116.729 115.700 0.009 0.000 2.383 336 S HA -0.082 4.388 4.470 0.000 0.000 0.227 336 S C 1.650 176.279 174.600 0.048 0.000 1.026 336 S CA 1.191 59.412 58.200 0.035 0.000 0.981 336 S CB -0.059 63.156 63.200 0.026 0.000 0.818 336 S HN 0.328 nan 8.310 nan 0.000 0.472 337 K N 0.620 121.023 120.400 0.006 0.000 2.057 337 K HA -0.018 4.302 4.320 0.000 0.000 0.206 337 K C 2.000 178.634 176.600 0.058 0.000 1.050 337 K CA 1.062 57.355 56.287 0.010 0.000 0.935 337 K CB -0.267 32.219 32.500 -0.024 0.000 0.715 337 K HN 0.154 nan 8.250 nan 0.000 0.439 338 V N 1.148 121.069 119.914 0.010 0.000 2.358 338 V HA -0.238 3.882 4.120 0.000 0.000 0.246 338 V C 2.384 178.458 176.094 -0.033 0.000 1.047 338 V CA 1.722 63.998 62.300 -0.040 0.000 1.035 338 V CB -0.395 31.382 31.823 -0.077 0.000 0.658 338 V HN 0.312 nan 8.190 nan 0.000 0.452 339 Q N -0.289 119.519 119.800 0.013 0.000 2.096 339 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 339 Q C 2.038 178.077 176.000 0.065 0.000 0.982 339 Q CA 2.315 58.136 55.803 0.030 0.000 0.850 339 Q CB -0.653 28.120 28.738 0.057 0.000 0.901 339 Q HN 0.743 nan 8.270 nan 0.000 0.422 340 Y N 0.469 120.764 120.300 -0.009 0.000 2.145 340 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 340 Y C 1.801 177.693 175.900 -0.014 0.000 1.145 340 Y CA 1.866 59.969 58.100 0.005 0.000 1.148 340 Y CB -0.394 38.043 38.460 -0.039 0.000 0.981 340 Y HN 0.314 nan 8.280 nan 0.000 0.507 341 L N -0.164 121.069 121.223 0.017 0.000 2.141 341 L HA -0.050 4.290 4.340 0.000 0.000 0.209 341 L C 1.875 178.676 176.870 -0.116 0.000 1.094 341 L CA 1.796 56.590 54.840 -0.077 0.000 0.763 341 L CB -0.850 41.212 42.059 0.005 0.000 0.908 341 L HN -0.036 nan 8.230 nan 0.000 0.437 342 K N -0.015 120.313 120.400 -0.121 0.000 2.103 342 K HA -0.079 4.241 4.320 0.000 0.000 0.204 342 K C 1.679 178.267 176.600 -0.021 0.000 1.052 342 K CA 1.241 57.494 56.287 -0.057 0.000 0.945 342 K CB -0.216 32.223 32.500 -0.101 0.000 0.722 342 K HN 0.350 nan 8.250 nan 0.000 0.443 343 D N 0.403 120.753 120.400 -0.082 0.000 2.219 343 D HA -0.087 4.553 4.640 0.000 0.000 0.205 343 D C 1.608 177.831 176.300 -0.128 0.000 0.970 343 D CA 0.829 54.779 54.000 -0.083 0.000 0.851 343 D CB 0.150 40.901 40.800 -0.082 0.000 0.943 343 D HN 0.024 nan 8.370 nan 0.000 0.488 344 R N 0.342 120.710 120.500 -0.219 0.000 2.310 344 R HA 0.101 4.441 4.340 0.000 0.000 0.202 344 R C 0.279 176.529 176.300 -0.083 0.000 0.933 344 R CA 0.038 56.015 56.100 -0.205 0.000 1.054 344 R CB 0.089 30.175 30.300 -0.356 0.000 0.985 344 R HN 0.287 nan 8.270 nan 0.000 0.489 345 Q N 0.533 120.320 119.800 -0.023 0.000 2.475 345 Q HA -0.169 4.171 4.340 0.000 0.000 0.280 345 Q C -0.487 175.547 176.000 0.058 0.000 1.234 345 Q CA 0.405 56.234 55.803 0.043 0.000 0.873 345 Q CB -1.793 26.952 28.738 0.011 0.000 1.256 345 Q HN 0.310 nan 8.270 nan 0.000 0.475 346 L N -1.130 120.131 121.223 0.063 0.000 2.475 346 L HA 0.293 4.633 4.340 0.000 0.000 0.253 346 L C 1.754 178.706 176.870 0.136 0.000 1.198 346 L CA 0.450 55.330 54.840 0.067 0.000 0.814 346 L CB 0.078 42.163 42.059 0.043 0.000 1.134 346 L HN 0.274 nan 8.230 nan 0.000 0.478 347 A N 0.558 123.433 122.820 0.090 0.000 1.972 347 A HA 0.278 4.598 4.320 0.000 0.000 0.219 347 A C 0.994 178.671 177.584 0.156 0.000 1.169 347 A CA 1.536 53.621 52.037 0.079 0.000 0.635 347 A CB -0.422 18.586 19.000 0.013 0.000 0.810 347 A HN 1.016 nan 8.150 nan 0.000 0.446 348 G N -2.966 105.906 108.800 0.120 0.000 2.398 348 G HA2 0.561 4.521 3.960 0.000 0.000 0.251 348 G HA3 0.561 4.521 3.960 0.000 0.000 0.251 348 G C -0.851 174.049 174.900 -0.000 0.000 1.277 348 G CA -0.108 45.042 45.100 0.083 0.000 0.927 348 G HN 1.251 nan 8.290 nan 0.000 0.477 349 A N -0.337 122.472 122.820 -0.017 0.000 2.356 349 A HA 0.852 5.172 4.320 0.000 0.000 0.323 349 A C -0.227 177.379 177.584 0.037 0.000 1.119 349 A CA -0.461 51.587 52.037 0.018 0.000 0.790 349 A CB 1.779 20.788 19.000 0.015 0.000 1.273 349 A HN 1.393 nan 8.150 nan 0.000 0.452 350 M N 2.666 122.341 119.600 0.125 0.000 2.393 350 M HA 0.585 5.065 4.480 0.000 0.000 0.316 350 M C -2.034 174.443 176.300 0.296 0.000 1.087 350 M CA -0.533 54.898 55.300 0.218 0.000 0.937 350 M CB 1.452 34.250 32.600 0.331 0.000 1.668 350 M HN 0.383 nan 8.290 nan 0.000 0.438 351 V N 5.593 125.689 119.914 0.304 0.000 2.448 351 V HA 0.449 4.569 4.120 0.000 0.000 0.295 351 V C -1.152 175.179 176.094 0.396 0.000 1.025 351 V CA -0.596 61.877 62.300 0.288 0.000 0.859 351 V CB 1.928 33.846 31.823 0.159 0.000 0.988 351 V HN 0.857 nan 8.190 nan 0.000 0.431 352 W N 6.197 127.599 121.300 0.171 0.000 2.393 352 W HA 0.792 5.452 4.660 0.000 0.000 0.315 352 W C -0.591 176.001 176.519 0.121 0.000 1.009 352 W CA -0.559 56.855 57.345 0.116 0.000 1.313 352 W CB 1.600 31.045 29.460 -0.025 0.000 1.269 352 W HN 0.681 nan 8.180 nan 0.000 0.420 353 A N 5.085 127.867 122.820 -0.063 0.000 2.587 353 A HA 0.437 4.758 4.320 0.000 0.000 0.293 353 A C 0.306 177.812 177.584 -0.129 0.000 1.087 353 A CA -0.649 51.164 52.037 -0.373 0.000 0.692 353 A CB 1.369 19.715 19.000 -1.091 0.000 1.291 353 A HN 0.586 nan 8.150 nan 0.000 0.407 354 L N 0.065 121.239 121.223 -0.081 0.000 2.089 354 L HA -0.252 4.089 4.340 0.000 0.000 0.213 354 L C 1.978 178.922 176.870 0.124 0.000 1.079 354 L CA 2.473 57.375 54.840 0.102 0.000 0.758 354 L CB -0.530 41.563 42.059 0.057 0.000 0.891 354 L HN 1.014 nan 8.230 nan 0.000 0.433 355 D N -0.720 119.598 120.400 -0.137 0.000 2.371 355 D HA -0.131 4.509 4.640 0.000 0.000 0.221 355 D C 1.764 178.076 176.300 0.019 0.000 0.986 355 D CA 0.691 54.543 54.000 -0.247 0.000 0.899 355 D CB -0.119 40.383 40.800 -0.496 0.000 0.902 355 D HN 0.345 nan 8.370 nan 0.000 0.530 356 L N -0.661 120.598 121.223 0.060 0.000 2.616 356 L HA 0.224 4.564 4.340 0.000 0.000 0.229 356 L C 0.853 177.877 176.870 0.256 0.000 1.110 356 L CA -0.321 54.601 54.840 0.137 0.000 0.884 356 L CB 0.074 42.177 42.059 0.073 0.000 1.115 356 L HN 0.025 nan 8.230 nan 0.000 0.481 357 D N 0.292 120.882 120.400 0.318 0.000 2.411 357 D HA -0.029 4.611 4.640 0.000 0.000 0.251 357 D C -0.225 176.316 176.300 0.401 0.000 1.201 357 D CA -0.241 53.972 54.000 0.355 0.000 0.996 357 D CB 0.994 42.014 40.800 0.366 0.000 1.101 357 D HN -0.141 nan 8.370 nan 0.000 0.504 358 D N 0.727 121.313 120.400 0.310 0.000 2.551 358 D HA -0.001 4.639 4.640 0.000 0.000 0.223 358 D C 1.032 177.182 176.300 -0.250 0.000 1.144 358 D CA -0.373 53.671 54.000 0.073 0.000 1.025 358 D CB -1.002 39.869 40.800 0.118 0.000 1.085 358 D HN 0.348 nan 8.370 nan 0.000 0.506 359 F N 0.885 120.540 119.950 -0.492 0.000 2.234 359 F HA -0.085 4.442 4.527 0.000 0.000 0.299 359 F C 1.705 177.111 175.800 -0.657 0.000 1.087 359 F CA 0.662 58.010 58.000 -1.087 0.000 1.340 359 F CB -0.456 38.111 39.000 -0.722 0.000 1.031 359 F HN 0.127 nan 8.300 nan 0.000 0.500 360 Q N 1.113 120.255 119.800 -1.096 0.000 2.230 360 Q HA 0.058 4.398 4.340 0.000 0.000 0.202 360 Q C 2.140 177.937 176.000 -0.338 0.000 0.963 360 Q CA 1.264 56.661 55.803 -0.677 0.000 0.866 360 Q CB -0.661 27.668 28.738 -0.681 0.000 0.931 360 Q HN 0.775 nan 8.270 nan 0.000 0.452 361 G N 0.875 109.510 108.800 -0.275 0.000 2.179 361 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 361 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 361 G C 0.912 175.761 174.900 -0.084 0.000 0.977 361 G CA 0.898 45.921 45.100 -0.128 0.000 0.641 361 G HN 0.486 nan 8.290 nan 0.000 0.533 362 S N -1.265 114.367 115.700 -0.113 0.000 2.539 362 S HA 0.509 4.979 4.470 0.000 0.000 0.221 362 S C 1.425 175.886 174.600 -0.231 0.000 0.987 362 S CA 0.539 58.624 58.200 -0.191 0.000 0.929 362 S CB -0.081 62.925 63.200 -0.323 0.000 0.832 362 S HN 0.231 nan 8.310 nan 0.000 0.492 363 F N 0.853 120.694 119.950 -0.181 0.000 2.656 363 F HA 0.353 4.880 4.527 0.000 0.000 0.291 363 F C 1.432 177.168 175.800 -0.108 0.000 1.122 363 F CA -0.515 57.403 58.000 -0.136 0.000 1.427 363 F CB 0.062 38.984 39.000 -0.129 0.000 1.125 363 F HN 0.262 nan 8.300 nan 0.000 0.583 364 c N 0.823 119.476 118.600 0.088 0.000 2.336 364 c HA 0.513 5.083 4.570 0.000 0.000 0.332 364 c C 1.954 176.058 174.090 0.025 0.000 1.375 364 c CA -0.129 56.215 56.329 0.024 0.000 1.785 364 c CB -1.308 41.215 42.510 0.022 0.000 2.407 364 c HN 0.799 nan 8.230 nan 0.000 0.562 365 G N 1.449 110.251 108.800 0.004 0.000 2.230 365 G HA2 -0.418 3.542 3.960 0.000 0.000 0.270 365 G HA3 -0.418 3.542 3.960 0.000 0.000 0.270 365 G C 1.044 175.947 174.900 0.006 0.000 0.987 365 G CA 1.420 46.518 45.100 -0.004 0.000 0.664 365 G HN 0.645 nan 8.290 nan 0.000 0.539 366 Q N -0.411 119.402 119.800 0.022 0.000 2.391 366 Q HA 0.232 4.572 4.340 0.000 0.000 0.211 366 Q C 0.982 176.992 176.000 0.018 0.000 0.908 366 Q CA 0.792 56.612 55.803 0.029 0.000 0.920 366 Q CB 0.325 29.097 28.738 0.056 0.000 1.056 366 Q HN 0.323 nan 8.270 nan 0.000 0.523 367 D N -0.249 120.154 120.400 0.004 0.000 2.873 367 D HA -0.139 4.501 4.640 0.000 0.000 0.228 367 D C -1.570 174.735 176.300 0.008 0.000 1.122 367 D CA 0.512 54.505 54.000 -0.010 0.000 0.758 367 D CB -1.014 39.777 40.800 -0.014 0.000 1.094 367 D HN 0.267 nan 8.370 nan 0.000 0.434 368 L N 0.492 121.730 121.223 0.025 0.000 2.385 368 L HA 0.496 4.836 4.340 0.000 0.000 0.273 368 L C 0.763 177.659 176.870 0.043 0.000 0.990 368 L CA -0.948 53.922 54.840 0.050 0.000 0.821 368 L CB 1.839 43.943 42.059 0.076 0.000 1.279 368 L HN -0.102 nan 8.230 nan 0.000 0.412 369 R N 2.592 123.121 120.500 0.049 0.000 2.539 369 R HA 0.313 4.653 4.340 0.000 0.000 0.275 369 R C -0.587 175.787 176.300 0.124 0.000 1.077 369 R CA -0.565 55.515 56.100 -0.033 0.000 1.097 369 R CB 0.342 30.649 30.300 0.012 0.000 1.018 369 R HN 0.439 nan 8.270 nan 0.000 0.483 370 F N 0.604 120.639 119.950 0.142 0.000 2.891 370 F HA -0.169 4.358 4.527 0.000 0.000 0.272 370 F C -1.276 174.594 175.800 0.117 0.000 1.004 370 F CA -0.000 58.086 58.000 0.143 0.000 0.938 370 F CB -1.227 37.843 39.000 0.118 0.000 0.939 370 F HN 0.571 nan 8.300 nan 0.000 0.833 371 P HA -0.197 nan 4.420 nan 0.000 0.215 371 P C 1.771 179.141 177.300 0.115 0.000 1.153 371 P CA 1.719 64.930 63.100 0.186 0.000 0.853 371 P CB 0.255 32.099 31.700 0.241 0.000 0.788 372 L N -0.854 120.400 121.223 0.051 0.000 2.072 372 L HA -0.066 4.274 4.340 0.000 0.000 0.205 372 L C 2.659 179.553 176.870 0.040 0.000 1.079 372 L CA 1.800 56.611 54.840 -0.048 0.000 0.752 372 L CB -1.708 40.233 42.059 -0.196 0.000 0.906 372 L HN -0.011 nan 8.230 nan 0.000 0.436 373 T N -0.575 114.051 114.554 0.119 0.000 2.833 373 T HA -0.125 4.225 4.350 0.000 0.000 0.269 373 T C 1.750 176.501 174.700 0.085 0.000 1.054 373 T CA 1.096 63.258 62.100 0.104 0.000 1.135 373 T CB -0.223 68.717 68.868 0.121 0.000 0.869 373 T HN 0.274 nan 8.240 nan 0.000 0.466 374 N N 1.114 119.889 118.700 0.124 0.000 2.216 374 N HA 0.031 4.771 4.740 0.000 0.000 0.183 374 N C 2.185 177.736 175.510 0.067 0.000 1.017 374 N CA 1.134 54.245 53.050 0.102 0.000 0.861 374 N CB -0.296 38.273 38.487 0.136 0.000 0.986 374 N HN 0.410 nan 8.380 nan 0.000 0.428 375 A N 1.313 124.168 122.820 0.058 0.000 1.902 375 A HA -0.071 4.249 4.320 0.000 0.000 0.217 375 A C 2.284 179.880 177.584 0.020 0.000 1.181 375 A CA 0.868 52.926 52.037 0.035 0.000 0.623 375 A CB -0.562 18.451 19.000 0.020 0.000 0.818 375 A HN 0.200 nan 8.150 nan 0.000 0.443 376 I N -0.709 119.872 120.570 0.018 0.000 2.252 376 I HA -0.240 3.930 4.170 0.000 0.000 0.245 376 I C 2.540 178.658 176.117 0.002 0.000 1.102 376 I CA 1.714 63.016 61.300 0.004 0.000 1.385 376 I CB -0.233 37.775 38.000 0.013 0.000 1.064 376 I HN 0.371 nan 8.210 nan 0.000 0.414 377 K N 0.993 121.405 120.400 0.021 0.000 2.026 377 K HA -0.227 4.093 4.320 0.000 0.000 0.208 377 K C 1.654 178.270 176.600 0.026 0.000 1.048 377 K CA 2.006 58.309 56.287 0.027 0.000 0.929 377 K CB -0.042 32.482 32.500 0.039 0.000 0.713 377 K HN 0.216 nan 8.250 nan 0.000 0.439 378 D N 0.333 120.750 120.400 0.028 0.000 2.144 378 D HA -0.136 4.504 4.640 0.000 0.000 0.199 378 D C 1.749 178.058 176.300 0.014 0.000 0.984 378 D CA 1.317 55.333 54.000 0.027 0.000 0.834 378 D CB -0.214 40.604 40.800 0.031 0.000 0.955 378 D HN 0.363 nan 8.370 nan 0.000 0.465 379 A N 0.565 123.385 122.820 -0.001 0.000 1.930 379 A HA -0.069 4.251 4.320 0.000 0.000 0.217 379 A C 2.345 179.897 177.584 -0.052 0.000 1.175 379 A CA 0.684 52.709 52.037 -0.020 0.000 0.627 379 A CB -0.696 18.288 19.000 -0.028 0.000 0.815 379 A HN 0.188 nan 8.150 nan 0.000 0.443 380 L N -0.924 120.257 121.223 -0.071 0.000 2.131 380 L HA -0.171 4.169 4.340 0.000 0.000 0.210 380 L C 2.926 179.816 176.870 0.033 0.000 1.092 380 L CA 1.029 55.790 54.840 -0.131 0.000 0.759 380 L CB -0.333 41.669 42.059 -0.096 0.000 0.903 380 L HN 0.442 nan 8.230 nan 0.000 0.435 381 A N -0.513 122.340 122.820 0.054 0.000 2.021 381 A HA 0.080 4.400 4.320 0.000 0.000 0.216 381 A C 2.507 180.129 177.584 0.064 0.000 1.163 381 A CA 1.002 53.087 52.037 0.080 0.000 0.676 381 A CB -0.399 18.636 19.000 0.058 0.000 0.818 381 A HN 0.339 nan 8.150 nan 0.000 0.453 382 A N -1.219 121.625 122.820 0.039 0.000 1.892 382 A HA 0.315 4.635 4.320 0.000 0.000 0.218 382 A C 1.431 179.042 177.584 0.045 0.000 1.188 382 A CA 2.707 54.764 52.037 0.033 0.000 0.631 382 A CB -0.944 18.068 19.000 0.019 0.000 0.822 382 A HN 1.481 nan 8.150 nan 0.000 0.447 383 T N 0.000 114.590 114.554 0.059 0.000 3.816 383 T HA 0.000 4.350 4.350 0.000 0.000 0.228 383 T CA 0.000 nan 62.100 nan 0.000 1.349 383 T CB 0.000 nan 68.868 nan 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658