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 3lgd_1_B DATA FIRST_RESID 3 DATA SEQUENCE SIDETRAHLL LKEKMMRLGG RLVLNTKEEL ANERLMTLKI AEMKEAMRTL DATA SEQUENCE IFPPSMHFFQ AKHLIERSQV FNILRMMPKG AALHLHDIGI VTMDWLVRNV DATA SEQUENCE TYRPHCHIcF TPRGIMQFRF AHPTPRPSEK cSKWILLEDY RKRVQNVTEF DATA SEQUENCE DDSLLRNFTL VTQHPEVIYT NQNVVWSKFE TIFFTISGLI HYAPVFRDYV DATA SEQUENCE FRSMQEFYED NVLYMEIRAR LLPVYELSGE HHDEEWSVKT YQEVAQKFVE DATA SEQUENCE THPEFIGIKI IYSDHRSKDV AVIAESIRMA MGLRIKFPTV VAGFDLVGHE DATA SEQUENCE DTGHSLHDYK EALMIPAKDG VKLPYFFHAG ETDWQGTSID RNILDALMLN DATA SEQUENCE TTRIGHGFAL SKHPAVRTYS WKKDIPIEVC PISNQVLKLV SDLRNHPVAT DATA SEQUENCE LMATGHPMVI SSDDPAMFGA KGLSYDFYEV FMGIGGMKAD LRTLKQLAMN DATA SEQUENCE SIKYSTLLES EKNTFMEIWK KRWDKFIADV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.001 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 4 I N 2.208 122.780 120.570 0.003 0.000 2.406 4 I HA -0.021 4.112 4.170 -0.062 0.000 0.249 4 I C 1.655 177.779 176.117 0.012 0.000 1.122 4 I CA 1.488 62.792 61.300 0.007 0.000 1.431 4 I CB -0.123 37.880 38.000 0.005 0.000 1.087 4 I HN 0.289 nan 8.210 nan 0.000 0.424 5 D N 0.688 121.094 120.400 0.011 0.000 2.149 5 D HA -0.194 4.409 4.640 -0.062 0.000 0.198 5 D C 2.085 178.398 176.300 0.021 0.000 0.990 5 D CA 1.166 55.174 54.000 0.014 0.000 0.839 5 D CB 0.021 40.827 40.800 0.010 0.000 0.948 5 D HN 0.350 nan 8.370 nan 0.000 0.460 6 E N -0.554 119.659 120.200 0.020 0.000 2.072 6 E HA -0.087 4.226 4.350 -0.062 0.000 0.190 6 E C 1.979 178.611 176.600 0.052 0.000 0.982 6 E CA 1.063 57.481 56.400 0.029 0.000 0.803 6 E CB 0.034 29.742 29.700 0.013 0.000 0.755 6 E HN 0.202 nan 8.360 nan 0.000 0.453 7 T N 1.060 115.638 114.554 0.040 0.000 2.684 7 T HA -0.206 4.107 4.350 -0.062 0.000 0.267 7 T C 1.840 176.593 174.700 0.089 0.000 1.036 7 T CA 1.274 63.412 62.100 0.064 0.000 1.148 7 T CB -0.191 68.698 68.868 0.035 0.000 0.863 7 T HN 0.121 nan 8.240 nan 0.000 0.436 8 R N 0.806 121.338 120.500 0.052 0.000 2.091 8 R HA -0.084 4.219 4.340 -0.062 0.000 0.238 8 R C 2.562 178.886 176.300 0.040 0.000 1.136 8 R CA 1.499 57.621 56.100 0.037 0.000 0.959 8 R CB -0.415 29.898 30.300 0.021 0.000 0.856 8 R HN 0.403 nan 8.270 nan 0.000 0.437 9 A N -0.362 122.489 122.820 0.052 0.000 1.929 9 A HA -0.200 4.083 4.320 -0.062 0.000 0.216 9 A C 1.916 179.535 177.584 0.058 0.000 1.176 9 A CA 1.687 53.752 52.037 0.046 0.000 0.628 9 A CB -0.727 18.300 19.000 0.046 0.000 0.816 9 A HN 0.632 nan 8.150 nan 0.000 0.444 10 H N -0.108 118.964 119.070 0.002 0.000 2.353 10 H HA 0.013 4.532 4.556 -0.061 0.000 0.300 10 H C 1.685 177.014 175.328 0.002 0.000 1.090 10 H CA 1.886 57.935 56.048 0.003 0.000 1.327 10 H CB -0.258 29.505 29.762 0.002 0.000 1.383 10 H HN 0.353 nan 8.280 nan 0.000 0.508 11 L N -0.257 120.929 121.223 -0.062 0.000 2.046 11 L HA -0.150 4.153 4.340 -0.062 0.000 0.208 11 L C 2.486 179.289 176.870 -0.111 0.000 1.077 11 L CA 1.051 55.827 54.840 -0.106 0.000 0.747 11 L CB -0.361 41.697 42.059 -0.003 0.000 0.896 11 L HN 0.313 nan 8.230 nan 0.000 0.432 12 L N -0.936 120.249 121.223 -0.063 0.000 2.093 12 L HA -0.214 4.089 4.340 -0.062 0.000 0.208 12 L C 2.498 179.330 176.870 -0.063 0.000 1.085 12 L CA 0.614 55.424 54.840 -0.050 0.000 0.755 12 L CB -0.419 41.626 42.059 -0.023 0.000 0.904 12 L HN 0.239 nan 8.230 nan 0.000 0.435 13 L N 0.105 121.279 121.223 -0.082 0.000 2.056 13 L HA -0.205 4.097 4.340 -0.062 0.000 0.207 13 L C 2.558 179.364 176.870 -0.107 0.000 1.078 13 L CA 1.773 56.568 54.840 -0.074 0.000 0.749 13 L CB -0.600 41.428 42.059 -0.053 0.000 0.901 13 L HN 0.116 nan 8.230 nan 0.000 0.433 14 K N -0.345 119.931 120.400 -0.206 0.000 2.032 14 K HA -0.234 4.049 4.320 -0.062 0.000 0.209 14 K C 1.975 178.517 176.600 -0.097 0.000 1.048 14 K CA 2.084 58.259 56.287 -0.187 0.000 0.927 14 K CB -0.144 32.182 32.500 -0.290 0.000 0.712 14 K HN 0.496 nan 8.250 nan 0.000 0.441 15 E N 0.332 120.481 120.200 -0.086 0.000 2.110 15 E HA -0.211 4.102 4.350 -0.062 0.000 0.193 15 E C 2.079 178.662 176.600 -0.027 0.000 0.988 15 E CA 1.050 57.421 56.400 -0.049 0.000 0.804 15 E CB 0.015 29.689 29.700 -0.044 0.000 0.745 15 E HN 0.258 nan 8.360 nan 0.000 0.458 16 K N 0.282 120.665 120.400 -0.028 0.000 2.057 16 K HA -0.154 4.129 4.320 -0.062 0.000 0.207 16 K C 2.048 178.650 176.600 0.004 0.000 1.049 16 K CA 1.185 57.468 56.287 -0.006 0.000 0.931 16 K CB 0.114 32.611 32.500 -0.005 0.000 0.714 16 K HN 0.042 nan 8.250 nan 0.000 0.440 17 M N 0.597 120.194 119.600 -0.007 0.000 2.200 17 M HA -0.086 4.357 4.480 -0.062 0.000 0.265 17 M C 2.162 178.472 176.300 0.017 0.000 1.066 17 M CA 1.343 56.647 55.300 0.007 0.000 1.127 17 M CB -0.612 31.988 32.600 -0.000 0.000 1.379 17 M HN 0.340 nan 8.290 nan 0.000 0.420 18 M N 0.327 119.931 119.600 0.006 0.000 2.476 18 M HA 0.090 4.533 4.480 -0.062 0.000 0.262 18 M C 0.946 177.265 176.300 0.031 0.000 1.111 18 M CA 0.244 55.555 55.300 0.018 0.000 1.127 18 M CB -0.514 32.085 32.600 -0.001 0.000 1.376 18 M HN 0.041 nan 8.290 nan 0.000 0.465 19 R N 1.942 122.457 120.500 0.025 0.000 2.811 19 R HA 0.282 4.585 4.340 -0.062 0.000 0.265 19 R C -0.309 176.024 176.300 0.054 0.000 1.026 19 R CA -0.575 55.547 56.100 0.036 0.000 1.142 19 R CB 0.398 30.715 30.300 0.028 0.000 1.027 19 R HN 0.374 nan 8.270 nan 0.000 0.465 20 L N 2.230 123.491 121.223 0.063 0.000 2.559 20 L HA 0.066 4.369 4.340 -0.062 0.000 0.274 20 L C 1.167 178.080 176.870 0.071 0.000 1.205 20 L CA 1.935 56.818 54.840 0.071 0.000 0.907 20 L CB 0.356 42.458 42.059 0.071 0.000 1.153 20 L HN 1.086 nan 8.230 nan 0.000 0.490 21 G N 2.677 111.514 108.800 0.060 0.000 2.176 21 G HA2 -0.297 3.626 3.960 -0.062 0.000 0.253 21 G HA3 -0.297 3.626 3.960 -0.062 0.000 0.253 21 G C 0.881 175.816 174.900 0.059 0.000 0.979 21 G CA 0.402 45.536 45.100 0.056 0.000 0.641 21 G HN 1.076 nan 8.290 nan 0.000 0.530 22 G N -0.152 108.682 108.800 0.056 0.000 2.448 22 G HA2 -0.044 3.879 3.960 -0.062 0.000 0.219 22 G HA3 -0.044 3.879 3.960 -0.062 0.000 0.219 22 G C 1.490 176.416 174.900 0.043 0.000 1.127 22 G CA 1.212 46.343 45.100 0.050 0.000 0.766 22 G HN 0.563 nan 8.290 nan 0.000 0.552 23 R N -0.639 119.884 120.500 0.039 0.000 2.317 23 R HA 0.297 4.600 4.340 -0.062 0.000 0.208 23 R C 0.247 176.565 176.300 0.030 0.000 0.914 23 R CA -0.380 55.739 56.100 0.033 0.000 1.060 23 R CB 0.032 30.350 30.300 0.030 0.000 1.015 23 R HN 0.271 nan 8.270 nan 0.000 0.498 24 L N 1.493 122.737 121.223 0.034 0.000 2.426 24 L HA 0.115 4.418 4.340 -0.062 0.000 0.271 24 L C -0.005 176.894 176.870 0.048 0.000 1.169 24 L CA -0.211 54.648 54.840 0.033 0.000 0.836 24 L CB 1.113 43.193 42.059 0.034 0.000 1.112 24 L HN -0.168 nan 8.230 nan 0.000 0.465 25 V N 4.609 124.550 119.914 0.045 0.000 2.370 25 V HA 0.236 4.319 4.120 -0.062 0.000 0.279 25 V C 0.102 176.239 176.094 0.072 0.000 1.029 25 V CA -0.613 61.719 62.300 0.052 0.000 0.870 25 V CB 1.509 33.355 31.823 0.039 0.000 0.984 25 V HN 0.347 nan 8.190 nan 0.000 0.451 26 L N 5.601 126.874 121.223 0.083 0.000 2.312 26 L HA 0.415 4.717 4.340 -0.062 0.000 0.281 26 L C 0.487 177.406 176.870 0.081 0.000 1.070 26 L CA 0.044 54.948 54.840 0.106 0.000 0.805 26 L CB 1.254 43.380 42.059 0.112 0.000 1.174 26 L HN 0.885 nan 8.230 nan 0.000 0.434 27 N N -0.142 118.610 118.700 0.088 0.000 2.327 27 N HA 0.120 4.823 4.740 -0.062 0.000 0.257 27 N C 1.037 176.574 175.510 0.044 0.000 1.281 27 N CA 0.174 53.260 53.050 0.060 0.000 0.942 27 N CB -0.004 38.519 38.487 0.059 0.000 1.199 27 N HN 0.652 nan 8.380 nan 0.000 0.532 28 T N -3.130 111.440 114.554 0.026 0.000 2.867 28 T HA -0.136 4.177 4.350 -0.062 0.000 0.268 28 T C 1.538 176.237 174.700 -0.001 0.000 1.057 28 T CA 1.210 63.318 62.100 0.013 0.000 1.136 28 T CB -0.320 68.551 68.868 0.006 0.000 0.874 28 T HN 0.508 nan 8.240 nan 0.000 0.466 29 K N 1.057 121.452 120.400 -0.009 0.000 2.057 29 K HA -0.024 4.258 4.320 -0.062 0.000 0.206 29 K C 2.436 179.006 176.600 -0.051 0.000 1.050 29 K CA 1.418 57.681 56.287 -0.040 0.000 0.935 29 K CB -0.111 32.358 32.500 -0.052 0.000 0.715 29 K HN 0.557 nan 8.250 nan 0.000 0.439 30 E N 0.023 120.219 120.200 -0.005 0.000 2.106 30 E HA -0.159 4.154 4.350 -0.062 0.000 0.192 30 E C 1.837 178.455 176.600 0.031 0.000 0.984 30 E CA 0.820 57.235 56.400 0.026 0.000 0.806 30 E CB 0.077 29.865 29.700 0.146 0.000 0.750 30 E HN 0.265 nan 8.360 nan 0.000 0.458 31 E N 0.812 121.032 120.200 0.033 0.000 2.085 31 E HA -0.190 4.123 4.350 -0.062 0.000 0.194 31 E C 2.128 178.732 176.600 0.008 0.000 0.994 31 E CA 0.608 57.026 56.400 0.031 0.000 0.801 31 E CB -0.198 29.520 29.700 0.029 0.000 0.743 31 E HN 0.221 nan 8.360 nan 0.000 0.453 32 L N 0.792 122.005 121.223 -0.016 0.000 2.017 32 L HA -0.124 4.179 4.340 -0.062 0.000 0.208 32 L C 2.316 179.151 176.870 -0.058 0.000 1.073 32 L CA 1.804 56.623 54.840 -0.035 0.000 0.745 32 L CB -1.159 40.871 42.059 -0.049 0.000 0.894 32 L HN 0.003 nan 8.230 nan 0.000 0.432 33 A N -0.040 122.722 122.820 -0.096 0.000 1.883 33 A HA -0.300 3.982 4.320 -0.062 0.000 0.217 33 A C 2.144 179.681 177.584 -0.077 0.000 1.186 33 A CA 2.053 53.998 52.037 -0.154 0.000 0.624 33 A CB -0.964 17.872 19.000 -0.274 0.000 0.822 33 A HN 0.662 nan 8.150 nan 0.000 0.444 34 N N -0.509 118.185 118.700 -0.010 0.000 2.120 34 N HA -0.185 4.518 4.740 -0.062 0.000 0.188 34 N C 1.718 177.259 175.510 0.052 0.000 1.024 34 N CA 1.523 54.606 53.050 0.055 0.000 0.852 34 N CB -0.191 38.351 38.487 0.090 0.000 1.003 34 N HN 0.627 nan 8.380 nan 0.000 0.424 35 E N 0.396 120.612 120.200 0.026 0.000 2.085 35 E HA -0.177 4.136 4.350 -0.062 0.000 0.194 35 E C 2.197 178.809 176.600 0.021 0.000 0.994 35 E CA 1.012 57.426 56.400 0.024 0.000 0.801 35 E CB -0.006 29.700 29.700 0.010 0.000 0.743 35 E HN 0.455 nan 8.360 nan 0.000 0.453 36 R N 0.309 120.809 120.500 -0.001 0.000 2.062 36 R HA -0.103 4.200 4.340 -0.062 0.000 0.229 36 R C 2.577 178.891 176.300 0.023 0.000 1.128 36 R CA 0.789 56.887 56.100 -0.005 0.000 0.960 36 R CB -0.517 29.758 30.300 -0.042 0.000 0.855 36 R HN 0.105 nan 8.270 nan 0.000 0.432 37 L N 0.836 122.076 121.223 0.029 0.000 2.012 37 L HA -0.164 4.139 4.340 -0.062 0.000 0.210 37 L C 2.140 179.100 176.870 0.149 0.000 1.073 37 L CA 1.836 56.731 54.840 0.091 0.000 0.748 37 L CB -0.297 41.821 42.059 0.098 0.000 0.891 37 L HN 0.111 nan 8.230 nan 0.000 0.431 38 M N -1.035 118.646 119.600 0.136 0.000 2.229 38 M HA -0.132 4.311 4.480 -0.062 0.000 0.264 38 M C 2.205 178.554 176.300 0.081 0.000 1.063 38 M CA 1.810 57.184 55.300 0.124 0.000 1.114 38 M CB -1.773 30.888 32.600 0.102 0.000 1.387 38 M HN 0.305 nan 8.290 nan 0.000 0.420 39 T N 1.574 116.166 114.554 0.064 0.000 2.684 39 T HA -0.117 4.196 4.350 -0.062 0.000 0.267 39 T C 2.051 176.786 174.700 0.060 0.000 1.036 39 T CA 1.258 63.387 62.100 0.048 0.000 1.148 39 T CB -0.329 68.559 68.868 0.034 0.000 0.863 39 T HN 0.312 nan 8.240 nan 0.000 0.436 40 L N 0.616 121.884 121.223 0.076 0.000 2.056 40 L HA -0.026 4.277 4.340 -0.062 0.000 0.207 40 L C 2.645 179.583 176.870 0.114 0.000 1.078 40 L CA 1.239 56.133 54.840 0.091 0.000 0.749 40 L CB -0.457 41.662 42.059 0.100 0.000 0.901 40 L HN 0.206 nan 8.230 nan 0.000 0.433 41 K N 1.081 121.561 120.400 0.133 0.000 2.026 41 K HA -0.193 4.090 4.320 -0.062 0.000 0.208 41 K C 2.099 178.739 176.600 0.067 0.000 1.048 41 K CA 1.613 57.973 56.287 0.123 0.000 0.929 41 K CB -0.157 32.414 32.500 0.118 0.000 0.713 41 K HN 0.187 nan 8.250 nan 0.000 0.439 42 I N 1.201 121.799 120.570 0.047 0.000 2.226 42 I HA -0.261 3.871 4.170 -0.062 0.000 0.245 42 I C 2.563 178.698 176.117 0.031 0.000 1.100 42 I CA 1.199 62.513 61.300 0.023 0.000 1.374 42 I CB -0.423 37.586 38.000 0.015 0.000 1.057 42 I HN 0.307 nan 8.210 nan 0.000 0.413 43 A N 0.544 123.391 122.820 0.045 0.000 1.908 43 A HA -0.303 3.979 4.320 -0.062 0.000 0.218 43 A C 2.316 179.939 177.584 0.064 0.000 1.181 43 A CA 2.237 54.303 52.037 0.048 0.000 0.627 43 A CB -0.733 18.299 19.000 0.052 0.000 0.818 43 A HN 0.561 nan 8.150 nan 0.000 0.445 44 E N -0.743 119.513 120.200 0.093 0.000 2.072 44 E HA -0.184 4.128 4.350 -0.062 0.000 0.191 44 E C 2.040 178.717 176.600 0.128 0.000 0.985 44 E CA 1.378 57.856 56.400 0.129 0.000 0.801 44 E CB -0.239 29.569 29.700 0.181 0.000 0.750 44 E HN 0.633 nan 8.360 nan 0.000 0.452 45 M N 0.035 119.690 119.600 0.092 0.000 2.159 45 M HA -0.127 4.316 4.480 -0.062 0.000 0.263 45 M C 2.181 178.460 176.300 -0.036 0.000 1.063 45 M CA 1.189 56.499 55.300 0.016 0.000 1.110 45 M CB 0.021 32.596 32.600 -0.042 0.000 1.374 45 M HN -0.073 nan 8.290 nan 0.000 0.411 46 K N 0.428 120.822 120.400 -0.010 0.000 2.063 46 K HA -0.192 4.091 4.320 -0.062 0.000 0.208 46 K C 1.762 178.361 176.600 -0.002 0.000 1.048 46 K CA 1.506 57.784 56.287 -0.015 0.000 0.928 46 K CB -0.392 32.108 32.500 -0.000 0.000 0.713 46 K HN 0.179 nan 8.250 nan 0.000 0.442 47 E N 0.301 120.517 120.200 0.026 0.000 2.051 47 E HA -0.093 4.219 4.350 -0.062 0.000 0.192 47 E C 1.738 178.365 176.600 0.045 0.000 0.991 47 E CA 1.633 58.056 56.400 0.040 0.000 0.799 47 E CB -0.432 29.303 29.700 0.058 0.000 0.748 47 E HN 0.213 nan 8.360 nan 0.000 0.449 48 A N 0.489 123.351 122.820 0.069 0.000 1.917 48 A HA -0.237 4.046 4.320 -0.062 0.000 0.219 48 A C 2.344 179.919 177.584 -0.014 0.000 1.182 48 A CA 2.215 54.303 52.037 0.086 0.000 0.633 48 A CB -0.677 18.440 19.000 0.195 0.000 0.819 48 A HN 0.409 nan 8.150 nan 0.000 0.448 49 M N -1.618 117.936 119.600 -0.077 0.000 2.229 49 M HA -0.119 4.324 4.480 -0.062 0.000 0.264 49 M C 2.355 178.633 176.300 -0.037 0.000 1.063 49 M CA 1.756 57.002 55.300 -0.089 0.000 1.114 49 M CB -0.270 32.267 32.600 -0.104 0.000 1.387 49 M HN 0.502 nan 8.290 nan 0.000 0.420 50 R N 0.340 120.832 120.500 -0.013 0.000 2.075 50 R HA -0.123 4.180 4.340 -0.062 0.000 0.232 50 R C 2.052 178.359 176.300 0.012 0.000 1.126 50 R CA 2.033 58.133 56.100 0.001 0.000 0.963 50 R CB -0.117 30.188 30.300 0.009 0.000 0.858 50 R HN 0.461 nan 8.270 nan 0.000 0.435 51 T N -2.626 111.944 114.554 0.025 0.000 3.014 51 T HA 0.215 4.528 4.350 -0.062 0.000 0.250 51 T C 1.161 175.888 174.700 0.045 0.000 1.060 51 T CA 0.306 62.428 62.100 0.037 0.000 1.040 51 T CB 0.164 69.061 68.868 0.048 0.000 0.971 51 T HN 0.344 nan 8.240 nan 0.000 0.497 52 L N -0.405 120.845 121.223 0.046 0.000 4.696 52 L HA -0.125 4.178 4.340 -0.062 0.000 0.425 52 L C -0.225 176.715 176.870 0.116 0.000 1.115 52 L CA 0.198 55.077 54.840 0.066 0.000 0.996 52 L CB -1.969 40.120 42.059 0.049 0.000 2.077 52 L HN 0.439 nan 8.230 nan 0.000 0.792 53 I N 0.864 121.507 120.570 0.121 0.000 2.278 53 I HA 0.216 4.348 4.170 -0.062 0.000 0.296 53 I C -0.172 176.080 176.117 0.226 0.000 1.121 53 I CA 0.181 61.562 61.300 0.135 0.000 1.267 53 I CB 0.323 38.376 38.000 0.089 0.000 1.447 53 I HN 0.022 nan 8.210 nan 0.000 0.509 54 F N 9.464 129.440 119.950 0.044 0.000 2.577 54 F HA 0.484 4.966 4.527 -0.075 0.000 0.344 54 F C -2.200 173.650 175.800 0.084 0.000 1.145 54 F CA -2.702 55.335 58.000 0.062 0.000 0.996 54 F CB 1.653 40.681 39.000 0.047 0.000 1.248 54 F HN 0.163 nan 8.300 nan 0.000 0.447 55 P HA -0.092 nan 4.420 nan 0.000 0.216 55 P C -1.618 175.566 177.300 -0.193 0.000 1.153 55 P CA 1.707 64.706 63.100 -0.168 0.000 0.858 55 P CB -0.547 31.095 31.700 -0.095 0.000 0.789 56 P HA -0.115 nan 4.420 nan 0.000 0.220 56 P C 1.540 178.791 177.300 -0.082 0.000 1.148 56 P CA 1.715 64.682 63.100 -0.222 0.000 0.803 56 P CB -0.612 30.886 31.700 -0.336 0.000 0.782 57 S N -2.737 112.939 115.700 -0.040 0.000 2.562 57 S HA 0.094 4.527 4.470 -0.062 0.000 0.221 57 S C 0.829 175.478 174.600 0.081 0.000 0.975 57 S CA 0.186 58.461 58.200 0.124 0.000 0.918 57 S CB -0.802 62.579 63.200 0.302 0.000 0.772 57 S HN -0.005 nan 8.310 nan 0.000 0.531 58 M N 1.344 120.972 119.600 0.046 0.000 2.654 58 M HA 0.372 4.815 4.480 -0.062 0.000 0.310 58 M C 0.196 176.535 176.300 0.065 0.000 1.211 58 M CA -0.810 54.529 55.300 0.065 0.000 0.947 58 M CB 0.868 33.500 32.600 0.054 0.000 1.647 58 M HN 0.148 nan 8.290 nan 0.000 0.481 59 H N 1.055 120.118 119.070 -0.011 0.000 2.886 59 H HA -0.020 4.501 4.556 -0.058 0.000 0.329 59 H C 0.221 175.533 175.328 -0.026 0.000 1.044 59 H CA 0.638 56.652 56.048 -0.057 0.000 1.456 59 H CB 0.624 30.326 29.762 -0.100 0.000 1.464 59 H HN 0.689 nan 8.280 nan 0.000 0.573 60 F N 5.482 125.291 119.950 -0.235 0.000 2.154 60 F HA -0.282 4.207 4.527 -0.064 0.000 0.301 60 F C 1.333 177.272 175.800 0.231 0.000 1.087 60 F CA 1.206 59.172 58.000 -0.058 0.000 1.274 60 F CB -0.290 38.607 39.000 -0.172 0.000 1.009 60 F HN 0.443 nan 8.300 nan 0.000 0.485 61 F N 0.334 120.471 119.950 0.311 0.000 2.126 61 F HA -0.219 4.277 4.527 -0.052 0.000 0.299 61 F C 2.405 178.155 175.800 -0.082 0.000 1.096 61 F CA 1.363 59.388 58.000 0.042 0.000 1.255 61 F CB -1.591 37.451 39.000 0.069 0.000 0.997 61 F HN 0.078 nan 8.300 nan 0.000 0.479 62 Q N -0.637 119.263 119.800 0.167 0.000 2.398 62 Q HA 0.224 4.527 4.340 -0.062 0.000 0.204 62 Q C 2.199 178.238 176.000 0.065 0.000 0.932 62 Q CA 0.948 56.813 55.803 0.103 0.000 0.916 62 Q CB -0.438 28.347 28.738 0.080 0.000 1.024 62 Q HN 0.313 nan 8.270 nan 0.000 0.504 63 A N 0.481 123.268 122.820 -0.056 0.000 2.021 63 A HA -0.079 4.204 4.320 -0.062 0.000 0.216 63 A C 1.913 179.304 177.584 -0.321 0.000 1.163 63 A CA 0.985 52.925 52.037 -0.161 0.000 0.676 63 A CB -0.236 18.720 19.000 -0.074 0.000 0.818 63 A HN 0.230 nan 8.150 nan 0.000 0.453 64 K N 0.330 120.456 120.400 -0.456 0.000 2.032 64 K HA -0.294 3.989 4.320 -0.062 0.000 0.209 64 K C 1.929 178.359 176.600 -0.284 0.000 1.048 64 K CA 2.161 58.126 56.287 -0.538 0.000 0.927 64 K CB -0.455 31.558 32.500 -0.812 0.000 0.712 64 K HN 0.835 nan 8.250 nan 0.000 0.441 65 H N -0.397 118.543 119.070 -0.216 0.000 2.421 65 H HA -0.068 4.451 4.556 -0.062 0.000 0.298 65 H C 1.863 177.118 175.328 -0.121 0.000 1.087 65 H CA 1.572 57.541 56.048 -0.133 0.000 1.330 65 H CB -0.298 29.408 29.762 -0.093 0.000 1.388 65 H HN 0.181 nan 8.280 nan 0.000 0.526 66 L N -0.134 120.644 121.223 -0.740 0.000 2.131 66 L HA 0.018 4.320 4.340 -0.062 0.000 0.206 66 L C 2.408 179.074 176.870 -0.340 0.000 1.087 66 L CA 0.684 55.230 54.840 -0.490 0.000 0.767 66 L CB -0.224 41.562 42.059 -0.455 0.000 0.917 66 L HN 0.286 nan 8.230 nan 0.000 0.441 67 I N 0.044 120.344 120.570 -0.450 0.000 2.286 67 I HA -0.260 3.872 4.170 -0.062 0.000 0.248 67 I C 2.312 178.013 176.117 -0.694 0.000 1.115 67 I CA 1.304 62.181 61.300 -0.705 0.000 1.392 67 I CB -0.169 37.301 38.000 -0.883 0.000 1.065 67 I HN 0.262 nan 8.210 nan 0.000 0.418 68 E N 0.371 120.267 120.200 -0.507 0.000 2.265 68 E HA -0.189 4.124 4.350 -0.062 0.000 0.196 68 E C 2.086 178.686 176.600 0.000 0.000 0.996 68 E CA 0.771 57.022 56.400 -0.248 0.000 0.832 68 E CB 0.040 29.705 29.700 -0.058 0.000 0.756 68 E HN 0.383 nan 8.360 nan 0.000 0.491 69 R N 0.214 120.686 120.500 -0.048 0.000 2.276 69 R HA 0.097 4.399 4.340 -0.062 0.000 0.196 69 R C 0.772 177.106 176.300 0.056 0.000 0.961 69 R CA -0.065 56.047 56.100 0.019 0.000 1.024 69 R CB 0.416 30.715 30.300 -0.002 0.000 0.940 69 R HN -0.099 nan 8.270 nan 0.000 0.480 70 S N 0.447 116.184 115.700 0.061 0.000 2.549 70 S HA 0.008 4.441 4.470 -0.062 0.000 0.279 70 S C 1.134 175.858 174.600 0.207 0.000 1.321 70 S CA -0.580 57.709 58.200 0.149 0.000 1.054 70 S CB 1.152 64.469 63.200 0.194 0.000 0.899 70 S HN 0.121 nan 8.310 nan 0.000 0.497 71 Q N 3.353 123.259 119.800 0.176 0.000 2.167 71 Q HA -0.049 4.254 4.340 -0.062 0.000 0.202 71 Q C 2.208 178.316 176.000 0.179 0.000 0.970 71 Q CA 1.084 56.974 55.803 0.146 0.000 0.855 71 Q CB -0.570 28.234 28.738 0.111 0.000 0.911 71 Q HN 0.716 nan 8.270 nan 0.000 0.438 72 V N 0.844 120.914 119.914 0.261 0.000 2.295 72 V HA -0.235 3.847 4.120 -0.062 0.000 0.246 72 V C 2.052 178.356 176.094 0.350 0.000 1.049 72 V CA 1.752 64.243 62.300 0.319 0.000 1.024 72 V CB -0.752 31.320 31.823 0.415 0.000 0.648 72 V HN 0.218 nan 8.190 nan 0.000 0.447 73 F N 1.982 122.096 119.950 0.273 0.000 2.120 73 F HA -0.262 4.227 4.527 -0.063 0.000 0.300 73 F C 2.242 178.063 175.800 0.035 0.000 1.095 73 F CA 2.216 60.304 58.000 0.146 0.000 1.249 73 F CB -0.574 38.392 39.000 -0.058 0.000 0.995 73 F HN 0.259 nan 8.300 nan 0.000 0.480 74 N N 0.660 119.367 118.700 0.012 0.000 2.069 74 N HA -0.222 4.481 4.740 -0.062 0.000 0.191 74 N C 1.845 177.281 175.510 -0.123 0.000 1.031 74 N CA 2.299 55.285 53.050 -0.108 0.000 0.852 74 N CB -0.445 38.050 38.487 0.013 0.000 1.018 74 N HN 0.448 nan 8.380 nan 0.000 0.423 75 I N 0.100 120.658 120.570 -0.020 0.000 2.208 75 I HA -0.268 3.865 4.170 -0.062 0.000 0.245 75 I C 2.005 178.126 176.117 0.007 0.000 1.097 75 I CA 0.868 62.191 61.300 0.039 0.000 1.363 75 I CB -0.246 37.797 38.000 0.072 0.000 1.051 75 I HN 0.215 nan 8.210 nan 0.000 0.413 76 L N -0.121 121.048 121.223 -0.090 0.000 2.083 76 L HA -0.189 4.114 4.340 -0.062 0.000 0.209 76 L C 2.756 179.416 176.870 -0.350 0.000 1.083 76 L CA 1.071 55.797 54.840 -0.190 0.000 0.752 76 L CB -0.604 41.421 42.059 -0.057 0.000 0.899 76 L HN 0.184 nan 8.230 nan 0.000 0.433 77 R N -0.253 119.958 120.500 -0.482 0.000 2.105 77 R HA -0.142 4.161 4.340 -0.062 0.000 0.239 77 R C 2.154 178.264 176.300 -0.316 0.000 1.135 77 R CA 1.529 57.333 56.100 -0.493 0.000 0.967 77 R CB -0.438 29.494 30.300 -0.613 0.000 0.861 77 R HN 0.424 nan 8.270 nan 0.000 0.442 78 M N -0.301 119.163 119.600 -0.227 0.000 2.349 78 M HA -0.013 4.430 4.480 -0.062 0.000 0.266 78 M C 1.266 177.403 176.300 -0.273 0.000 1.076 78 M CA 0.512 55.732 55.300 -0.133 0.000 1.126 78 M CB 0.051 32.678 32.600 0.045 0.000 1.392 78 M HN 0.069 nan 8.290 nan 0.000 0.440 79 M N 2.989 122.254 119.600 -0.559 0.000 2.252 79 M HA 0.094 4.537 4.480 -0.062 0.000 0.348 79 M C -2.109 173.837 176.300 -0.591 0.000 1.334 79 M CA -1.584 53.014 55.300 -1.170 0.000 1.071 79 M CB 0.556 32.536 32.600 -1.033 0.000 1.763 79 M HN -0.227 nan 8.290 nan 0.000 0.452 80 P HA 0.145 nan 4.420 nan 0.000 0.276 80 P C -1.184 176.181 177.300 0.108 0.000 1.264 80 P CA 0.153 63.202 63.100 -0.084 0.000 0.769 80 P CB 0.383 32.064 31.700 -0.031 0.000 0.840 81 K N 2.206 122.591 120.400 -0.025 0.000 2.374 81 K HA 0.238 4.521 4.320 -0.062 0.000 0.196 81 K C 1.361 177.974 176.600 0.022 0.000 1.023 81 K CA 0.469 56.647 56.287 -0.183 0.000 1.103 81 K CB 0.105 32.257 32.500 -0.580 0.000 0.848 81 K HN 0.740 nan 8.250 nan 0.000 0.528 82 G N 1.352 110.241 108.800 0.148 0.000 2.972 82 G HA2 -0.276 3.647 3.960 -0.062 0.000 0.265 82 G HA3 -0.276 3.647 3.960 -0.062 0.000 0.265 82 G C -0.494 174.566 174.900 0.267 0.000 1.506 82 G CA -0.251 44.865 45.100 0.026 0.000 1.016 82 G HN 0.439 nan 8.290 nan 0.000 0.563 83 A N -0.256 122.686 122.820 0.205 0.000 2.401 83 A HA 1.003 5.286 4.320 -0.062 0.000 0.310 83 A C 0.045 177.755 177.584 0.210 0.000 1.075 83 A CA 0.806 53.029 52.037 0.309 0.000 0.746 83 A CB 1.679 20.956 19.000 0.461 0.000 1.277 83 A HN 2.425 nan 8.150 nan 0.000 0.425 84 A N 1.683 124.578 122.820 0.125 0.000 2.253 84 A HA 0.597 4.880 4.320 -0.062 0.000 0.316 84 A C 0.205 177.766 177.584 -0.038 0.000 1.327 84 A CA -0.353 51.736 52.037 0.087 0.000 0.917 84 A CB -0.266 18.745 19.000 0.019 0.000 1.162 84 A HN 0.836 nan 8.150 nan 0.000 0.535 85 L N 1.139 122.385 121.223 0.037 0.000 2.664 85 L HA 0.201 4.504 4.340 -0.062 0.000 0.233 85 L C 0.484 177.341 176.870 -0.023 0.000 1.113 85 L CA 0.364 55.198 54.840 -0.010 0.000 0.896 85 L CB 0.059 42.158 42.059 0.066 0.000 1.163 85 L HN 0.892 nan 8.230 nan 0.000 0.497 86 H N 0.774 119.797 119.070 -0.079 0.000 3.036 86 H HA 0.617 5.139 4.556 -0.057 0.000 0.295 86 H C -1.233 174.069 175.328 -0.044 0.000 1.124 86 H CA -0.317 55.672 56.048 -0.098 0.000 1.507 86 H CB 0.542 30.242 29.762 -0.102 0.000 1.591 86 H HN -0.061 nan 8.280 nan 0.000 0.510 87 L N 3.737 124.889 121.223 -0.117 0.000 2.424 87 L HA 0.413 4.716 4.340 -0.062 0.000 0.258 87 L C -0.559 176.211 176.870 -0.167 0.000 0.995 87 L CA -1.009 53.828 54.840 -0.004 0.000 0.821 87 L CB 2.523 44.521 42.059 -0.101 0.000 1.383 87 L HN 0.619 nan 8.230 nan 0.000 0.410 88 H N 0.494 119.649 119.070 0.141 0.000 2.533 88 H HA 0.125 4.642 4.556 -0.063 0.000 0.343 88 H C -0.271 175.160 175.328 0.171 0.000 1.160 88 H CA -0.571 55.563 56.048 0.144 0.000 1.218 88 H CB 2.354 32.251 29.762 0.224 0.000 1.566 88 H HN 0.736 nan 8.280 nan 0.000 0.522 89 D N 1.390 121.954 120.400 0.272 0.000 2.158 89 D HA -0.188 4.415 4.640 -0.062 0.000 0.197 89 D C 1.458 177.949 176.300 0.319 0.000 0.995 89 D CA 1.371 55.539 54.000 0.279 0.000 0.846 89 D CB -0.227 40.762 40.800 0.314 0.000 0.941 89 D HN 0.658 nan 8.370 nan 0.000 0.456 90 I N -4.495 116.273 120.570 0.331 0.000 3.856 90 I HA 0.579 4.712 4.170 -0.062 0.000 0.330 90 I C 1.065 177.327 176.117 0.242 0.000 1.546 90 I CA -0.428 60.992 61.300 0.200 0.000 1.132 90 I CB 0.767 38.812 38.000 0.075 0.000 1.157 90 I HN -0.013 nan 8.210 nan 0.000 0.440 91 G N 2.084 111.077 108.800 0.322 0.000 3.863 91 G HA2 0.368 4.290 3.960 -0.062 0.000 0.290 91 G HA3 0.368 4.290 3.960 -0.062 0.000 0.290 91 G C 0.773 175.804 174.900 0.218 0.000 1.018 91 G CA -0.032 45.186 45.100 0.197 0.000 0.824 91 G HN 0.588 nan 8.290 nan 0.000 0.507 92 I N -2.878 117.863 120.570 0.286 0.000 3.947 92 I HA 0.502 4.635 4.170 -0.062 0.000 0.327 92 I C -0.949 175.225 176.117 0.095 0.000 1.519 92 I CA -0.399 61.052 61.300 0.251 0.000 1.122 92 I CB 1.169 39.318 38.000 0.248 0.000 1.146 92 I HN -0.232 nan 8.210 nan 0.000 0.442 93 V N 0.939 120.855 119.914 0.003 0.000 2.569 93 V HA 0.287 4.370 4.120 -0.062 0.000 0.301 93 V C 0.370 176.489 176.094 0.041 0.000 1.044 93 V CA -0.409 61.798 62.300 -0.155 0.000 0.874 93 V CB 1.799 33.258 31.823 -0.606 0.000 1.002 93 V HN 0.272 nan 8.190 nan 0.000 0.424 94 T N 6.552 121.129 114.554 0.039 0.000 2.891 94 T HA -0.009 4.304 4.350 -0.062 0.000 0.296 94 T C 1.431 176.245 174.700 0.190 0.000 1.025 94 T CA 0.171 62.333 62.100 0.103 0.000 1.149 94 T CB 0.237 69.157 68.868 0.087 0.000 1.007 94 T HN 0.481 nan 8.240 nan 0.000 0.528 95 M N 1.924 121.636 119.600 0.187 0.000 2.296 95 M HA -0.073 4.370 4.480 -0.062 0.000 0.265 95 M C 2.068 178.526 176.300 0.263 0.000 1.064 95 M CA 0.942 56.394 55.300 0.252 0.000 1.109 95 M CB -0.876 31.875 32.600 0.252 0.000 1.396 95 M HN 0.663 nan 8.290 nan 0.000 0.430 96 D N -0.424 120.095 120.400 0.198 0.000 2.157 96 D HA -0.255 4.348 4.640 -0.062 0.000 0.191 96 D C 1.758 178.191 176.300 0.222 0.000 1.004 96 D CA 1.583 55.684 54.000 0.169 0.000 0.854 96 D CB -0.155 40.730 40.800 0.142 0.000 0.936 96 D HN 0.571 nan 8.370 nan 0.000 0.446 97 W N 1.566 122.917 121.300 0.085 0.000 2.363 97 W HA -0.106 4.517 4.660 -0.063 0.000 0.296 97 W C 2.249 178.844 176.519 0.126 0.000 1.212 97 W CA 0.820 58.218 57.345 0.089 0.000 1.260 97 W CB -0.551 28.944 29.460 0.058 0.000 1.131 97 W HN -0.058 nan 8.180 nan 0.000 0.530 98 L N -0.190 121.152 121.223 0.199 0.000 2.079 98 L HA -0.246 4.057 4.340 -0.062 0.000 0.210 98 L C 2.085 178.952 176.870 -0.005 0.000 1.081 98 L CA 1.399 56.239 54.840 0.000 0.000 0.752 98 L CB -0.879 41.277 42.059 0.162 0.000 0.896 98 L HN -0.052 nan 8.230 nan 0.000 0.433 99 V N -0.919 119.055 119.914 0.099 0.000 2.278 99 V HA -0.147 3.936 4.120 -0.062 0.000 0.238 99 V C 2.525 178.683 176.094 0.108 0.000 1.039 99 V CA 1.207 63.539 62.300 0.053 0.000 1.017 99 V CB -0.536 31.278 31.823 -0.014 0.000 0.657 99 V HN 0.349 nan 8.190 nan 0.000 0.462 100 R N 0.234 120.797 120.500 0.104 0.000 2.120 100 R HA -0.123 4.180 4.340 -0.062 0.000 0.234 100 R C 2.066 178.417 176.300 0.085 0.000 1.123 100 R CA 1.465 57.635 56.100 0.116 0.000 0.975 100 R CB -0.579 29.750 30.300 0.049 0.000 0.866 100 R HN 0.549 nan 8.270 nan 0.000 0.446 101 N N -0.044 118.606 118.700 -0.084 0.000 2.523 101 N HA -0.056 4.647 4.740 -0.062 0.000 0.209 101 N C 1.800 177.183 175.510 -0.211 0.000 1.039 101 N CA 0.791 53.714 53.050 -0.211 0.000 1.002 101 N CB -0.048 38.120 38.487 -0.532 0.000 1.270 101 N HN -0.140 nan 8.380 nan 0.000 0.481 102 V N 0.812 120.443 119.914 -0.472 0.000 2.407 102 V HA -0.124 3.958 4.120 -0.062 0.000 0.248 102 V C 2.229 178.336 176.094 0.023 0.000 1.055 102 V CA 1.853 63.989 62.300 -0.274 0.000 1.049 102 V CB -0.786 30.792 31.823 -0.408 0.000 0.662 102 V HN 0.396 nan 8.190 nan 0.000 0.455 103 T N -1.659 112.862 114.554 -0.055 0.000 3.113 103 T HA -0.023 4.289 4.350 -0.062 0.000 0.256 103 T C 1.191 175.769 174.700 -0.205 0.000 1.131 103 T CA 0.530 62.551 62.100 -0.131 0.000 1.074 103 T CB -0.238 68.515 68.868 -0.192 0.000 0.944 103 T HN 0.580 nan 8.240 nan 0.000 0.516 104 Y N 1.110 121.403 120.300 -0.011 0.000 2.457 104 Y HA 0.362 4.874 4.550 -0.062 0.000 0.263 104 Y C 1.067 176.983 175.900 0.026 0.000 1.164 104 Y CA -0.416 57.687 58.100 0.006 0.000 1.274 104 Y CB 0.227 38.686 38.460 -0.001 0.000 1.097 104 Y HN -0.107 nan 8.280 nan 0.000 0.523 105 R N 1.852 122.461 120.500 0.182 0.000 2.490 105 R HA 0.159 4.461 4.340 -0.062 0.000 0.280 105 R C -2.408 174.002 176.300 0.184 0.000 1.077 105 R CA -1.864 54.365 56.100 0.216 0.000 1.065 105 R CB -0.208 30.276 30.300 0.308 0.000 1.003 105 R HN -0.065 nan 8.270 nan 0.000 0.470 106 P HA -0.133 nan 4.420 nan 0.000 0.264 106 P C -0.600 176.633 177.300 -0.111 0.000 1.179 106 P CA 0.691 63.661 63.100 -0.216 0.000 0.763 106 P CB 0.328 31.794 31.700 -0.390 0.000 0.806 107 H N -2.963 116.141 119.070 0.057 0.000 3.428 107 H HA -0.155 4.364 4.556 -0.062 0.000 0.204 107 H C 0.302 175.509 175.328 -0.201 0.000 1.078 107 H CA 0.237 56.301 56.048 0.028 0.000 1.183 107 H CB -2.108 27.760 29.762 0.176 0.000 1.132 107 H HN 0.490 nan 8.280 nan 0.000 0.323 108 C N 3.468 122.530 119.300 -0.396 0.000 2.464 108 C HA 0.383 4.806 4.460 -0.062 0.000 0.370 108 C C 0.875 175.582 174.990 -0.472 0.000 1.267 108 C CA -0.034 58.477 59.018 -0.845 0.000 1.781 108 C CB -1.027 26.201 27.740 -0.854 0.000 2.431 108 C HN 0.349 nan 8.230 nan 0.000 0.556 109 H N 3.581 122.496 119.070 -0.259 0.000 2.525 109 H HA 0.690 5.209 4.556 -0.062 0.000 0.340 109 H C -0.099 175.283 175.328 0.091 0.000 1.168 109 H CA -0.411 55.623 56.048 -0.023 0.000 1.247 109 H CB 1.289 31.067 29.762 0.026 0.000 1.568 109 H HN 0.745 nan 8.280 nan 0.000 0.536 110 I N 1.038 121.690 120.570 0.137 0.000 2.689 110 I HA 0.522 4.654 4.170 -0.062 0.000 0.299 110 I C -1.046 174.903 176.117 -0.280 0.000 1.059 110 I CA -0.559 60.559 61.300 -0.304 0.000 1.055 110 I CB 0.981 38.640 38.000 -0.569 0.000 1.243 110 I HN 0.759 nan 8.210 nan 0.000 0.425 111 c N 5.545 123.737 118.600 -0.679 0.000 3.318 111 c HA 0.674 5.207 4.570 -0.062 0.000 0.322 111 c C -1.974 171.552 174.090 -0.940 0.000 1.398 111 c CA -0.654 55.223 56.329 -0.753 0.000 1.339 111 c CB 1.583 43.304 42.510 -1.315 0.000 1.668 111 c HN 0.671 nan 8.230 nan 0.000 0.462 112 F N 2.058 121.819 119.950 -0.314 0.000 2.547 112 F HA 0.521 5.010 4.527 -0.063 0.000 0.316 112 F C 1.020 176.723 175.800 -0.162 0.000 1.121 112 F CA -0.159 57.734 58.000 -0.178 0.000 0.911 112 F CB 2.086 41.028 39.000 -0.097 0.000 1.179 112 F HN 0.843 nan 8.300 nan 0.000 0.443 113 T N 0.087 114.678 114.554 0.062 0.000 2.795 113 T HA 0.106 4.418 4.350 -0.062 0.000 0.314 113 T C -1.822 172.896 174.700 0.031 0.000 1.069 113 T CA -1.100 61.014 62.100 0.024 0.000 1.071 113 T CB 0.606 69.492 68.868 0.030 0.000 0.988 113 T HN 0.324 nan 8.240 nan 0.000 0.543 114 P HA -0.112 nan 4.420 nan 0.000 0.216 114 P C 1.440 178.741 177.300 0.003 0.000 1.154 114 P CA 1.290 64.387 63.100 -0.004 0.000 0.865 114 P CB 0.024 31.716 31.700 -0.013 0.000 0.789 115 R N -2.178 118.325 120.500 0.004 0.000 2.307 115 R HA 0.201 4.504 4.340 -0.062 0.000 0.199 115 R C 1.201 177.517 176.300 0.028 0.000 1.000 115 R CA 0.774 56.878 56.100 0.006 0.000 1.023 115 R CB -0.382 29.913 30.300 -0.008 0.000 0.908 115 R HN 0.223 nan 8.270 nan 0.000 0.473 116 G N 1.128 109.965 108.800 0.063 0.000 2.134 116 G HA2 -0.226 3.697 3.960 -0.062 0.000 0.209 116 G HA3 -0.226 3.697 3.960 -0.062 0.000 0.209 116 G C 0.041 175.080 174.900 0.232 0.000 0.993 116 G CA -0.532 44.632 45.100 0.106 0.000 0.669 116 G HN 0.187 nan 8.290 nan 0.000 0.519 117 I N 1.393 122.084 120.570 0.201 0.000 2.352 117 I HA 0.345 4.478 4.170 -0.062 0.000 0.290 117 I C 1.176 177.442 176.117 0.247 0.000 1.036 117 I CA -0.571 60.865 61.300 0.226 0.000 1.336 117 I CB 1.317 39.382 38.000 0.109 0.000 1.407 117 I HN 0.294 nan 8.210 nan 0.000 0.497 118 M N 6.425 126.147 119.600 0.203 0.000 2.250 118 M HA 0.057 4.500 4.480 -0.062 0.000 0.337 118 M C -0.406 175.808 176.300 -0.142 0.000 1.161 118 M CA 1.103 56.265 55.300 -0.230 0.000 1.088 118 M CB 0.400 32.929 32.600 -0.118 0.000 1.639 118 M HN 0.616 nan 8.290 nan 0.000 0.447 119 Q N 2.833 122.339 119.800 -0.490 0.000 2.418 119 Q HA 0.573 4.876 4.340 -0.062 0.000 0.282 119 Q C -2.094 173.654 176.000 -0.420 0.000 1.044 119 Q CA -0.678 54.956 55.803 -0.282 0.000 0.813 119 Q CB 2.190 30.825 28.738 -0.172 0.000 1.428 119 Q HN 0.722 nan 8.270 nan 0.000 0.402 120 F N 0.606 120.633 119.950 0.128 0.000 2.576 120 F HA 0.652 5.141 4.527 -0.063 0.000 0.313 120 F C -0.319 175.495 175.800 0.023 0.000 1.078 120 F CA -0.719 57.371 58.000 0.150 0.000 0.921 120 F CB 2.275 41.282 39.000 0.013 0.000 1.232 120 F HN 0.286 nan 8.300 nan 0.000 0.459 121 R N 1.929 122.399 120.500 -0.051 0.000 2.535 121 R HA 0.467 4.770 4.340 -0.062 0.000 0.274 121 R C -2.087 174.090 176.300 -0.204 0.000 1.090 121 R CA -0.678 55.237 56.100 -0.307 0.000 0.930 121 R CB 1.480 31.126 30.300 -1.091 0.000 1.223 121 R HN 0.577 nan 8.270 nan 0.000 0.441 122 F N 2.524 122.467 119.950 -0.012 0.000 2.411 122 F HA 0.639 5.129 4.527 -0.062 0.000 0.350 122 F C 0.409 176.115 175.800 -0.158 0.000 1.114 122 F CA 0.217 58.097 58.000 -0.200 0.000 1.135 122 F CB 2.002 40.466 39.000 -0.894 0.000 1.120 122 F HN 0.595 nan 8.300 nan 0.000 0.495 123 A N 3.211 126.084 122.820 0.087 0.000 2.594 123 A HA 0.621 4.904 4.320 -0.062 0.000 0.296 123 A C -2.042 175.621 177.584 0.132 0.000 1.061 123 A CA -0.565 51.472 52.037 -0.000 0.000 0.689 123 A CB 1.226 20.069 19.000 -0.261 0.000 1.280 123 A HN 0.831 nan 8.150 nan 0.000 0.406 124 H N 2.183 121.215 119.070 -0.063 0.000 3.096 124 H HA 0.636 5.155 4.556 -0.062 0.000 0.335 124 H C -2.628 172.661 175.328 -0.065 0.000 0.990 124 H CA -0.970 55.044 56.048 -0.057 0.000 1.393 124 H CB 1.900 31.527 29.762 -0.226 0.000 1.742 124 H HN 0.643 nan 8.280 nan 0.000 0.501 125 P HA 0.166 nan 4.420 nan 0.000 0.279 125 P C -0.449 176.716 177.300 -0.225 0.000 1.276 125 P CA -0.634 62.187 63.100 -0.466 0.000 0.801 125 P CB 0.751 32.244 31.700 -0.344 0.000 1.127 126 T N 2.699 117.161 114.554 -0.152 0.000 2.800 126 T HA 0.091 4.404 4.350 -0.062 0.000 0.283 126 T C -1.933 172.635 174.700 -0.221 0.000 0.999 126 T CA -0.007 61.968 62.100 -0.207 0.000 1.176 126 T CB -1.055 67.826 68.868 0.020 0.000 0.973 126 T HN 0.382 nan 8.240 nan 0.000 0.519 127 P HA 0.240 nan 4.420 nan 0.000 0.274 127 P C 0.348 177.641 177.300 -0.011 0.000 1.237 127 P CA -0.615 62.364 63.100 -0.201 0.000 0.793 127 P CB 0.608 32.088 31.700 -0.366 0.000 0.977 128 R N 1.947 122.454 120.500 0.011 0.000 2.643 128 R HA 0.180 4.482 4.340 -0.062 0.000 0.270 128 R C -1.924 174.443 176.300 0.112 0.000 1.061 128 R CA -1.152 54.978 56.100 0.049 0.000 1.107 128 R CB -0.623 29.689 30.300 0.021 0.000 0.999 128 R HN 0.413 nan 8.270 nan 0.000 0.460 129 P HA -0.058 nan 4.420 nan 0.000 0.262 129 P C -0.641 176.688 177.300 0.048 0.000 1.182 129 P CA 0.434 63.566 63.100 0.053 0.000 0.761 129 P CB 0.785 32.496 31.700 0.018 0.000 0.795 130 S N 1.183 116.909 115.700 0.043 0.000 2.823 130 S HA 0.366 4.799 4.470 -0.062 0.000 0.316 130 S C 0.901 175.507 174.600 0.009 0.000 1.116 130 S CA -0.670 57.554 58.200 0.040 0.000 0.911 130 S CB 1.259 64.508 63.200 0.081 0.000 1.276 130 S HN 0.342 nan 8.310 nan 0.000 0.565 131 E N 0.271 120.480 120.200 0.015 0.000 2.152 131 E HA 0.030 4.343 4.350 -0.062 0.000 0.192 131 E C 1.355 177.954 176.600 -0.002 0.000 0.983 131 E CA 0.574 56.977 56.400 0.004 0.000 0.818 131 E CB 0.006 29.711 29.700 0.009 0.000 0.758 131 E HN 0.385 nan 8.360 nan 0.000 0.467 132 K N -0.336 120.071 120.400 0.012 0.000 2.361 132 K HA 0.089 4.372 4.320 -0.062 0.000 0.196 132 K C 0.283 176.850 176.600 -0.055 0.000 1.039 132 K CA 0.143 56.438 56.287 0.013 0.000 1.001 132 K CB 0.552 33.097 32.500 0.075 0.000 0.795 132 K HN 0.069 nan 8.250 nan 0.000 0.495 133 c N 0.914 119.448 118.600 -0.109 0.000 2.701 133 c HA 0.303 4.835 4.570 -0.062 0.000 0.336 133 c C 1.520 175.478 174.090 -0.221 0.000 1.123 133 c CA -0.466 55.682 56.329 -0.302 0.000 1.326 133 c CB 1.256 43.332 42.510 -0.723 0.000 1.833 133 c HN 0.490 nan 8.230 nan 0.000 0.473 134 S N 3.050 118.631 115.700 -0.198 0.000 2.492 134 S HA 0.228 4.660 4.470 -0.062 0.000 0.218 134 S C 0.334 174.873 174.600 -0.102 0.000 1.016 134 S CA 0.268 58.403 58.200 -0.108 0.000 0.916 134 S CB 0.012 63.173 63.200 -0.065 0.000 0.791 134 S HN 0.788 nan 8.310 nan 0.000 0.513 135 K N 0.193 120.490 120.400 -0.171 0.000 2.695 135 K HA 0.252 4.535 4.320 -0.062 0.000 0.255 135 K C -2.158 174.353 176.600 -0.148 0.000 1.016 135 K CA -0.483 55.748 56.287 -0.093 0.000 0.928 135 K CB 0.949 33.444 32.500 -0.008 0.000 1.235 135 K HN 0.313 nan 8.250 nan 0.000 0.467 136 W N 5.511 126.800 121.300 -0.018 0.000 2.304 136 W HA 0.335 4.957 4.660 -0.063 0.000 0.313 136 W C 0.211 176.785 176.519 0.092 0.000 1.323 136 W CA -0.393 56.937 57.345 -0.026 0.000 1.223 136 W CB 0.546 29.900 29.460 -0.177 0.000 1.237 136 W HN 0.304 nan 8.180 nan 0.000 0.535 137 I N 4.545 125.356 120.570 0.402 0.000 2.465 137 I HA 0.171 4.303 4.170 -0.062 0.000 0.291 137 I C -0.425 175.874 176.117 0.303 0.000 1.014 137 I CA -1.331 60.174 61.300 0.343 0.000 1.093 137 I CB 1.357 39.552 38.000 0.325 0.000 1.267 137 I HN 0.082 nan 8.210 nan 0.000 0.431 138 L N 6.167 127.479 121.223 0.150 0.000 2.499 138 L HA 0.048 4.351 4.340 -0.062 0.000 0.273 138 L C 1.026 177.859 176.870 -0.062 0.000 1.195 138 L CA 0.413 55.130 54.840 -0.206 0.000 0.882 138 L CB 0.478 42.401 42.059 -0.226 0.000 1.133 138 L HN 0.546 nan 8.230 nan 0.000 0.483 139 L N 3.188 124.338 121.223 -0.122 0.000 2.079 139 L HA -0.193 4.109 4.340 -0.062 0.000 0.210 139 L C 2.123 178.972 176.870 -0.036 0.000 1.081 139 L CA 1.675 56.486 54.840 -0.049 0.000 0.752 139 L CB -0.837 41.163 42.059 -0.097 0.000 0.896 139 L HN 0.797 nan 8.230 nan 0.000 0.433 140 E N -0.515 119.644 120.200 -0.070 0.000 2.110 140 E HA -0.221 4.091 4.350 -0.062 0.000 0.193 140 E C 1.686 178.280 176.600 -0.009 0.000 0.988 140 E CA 1.247 57.627 56.400 -0.033 0.000 0.804 140 E CB 0.124 29.802 29.700 -0.037 0.000 0.745 140 E HN 0.485 nan 8.360 nan 0.000 0.458 141 D N -0.028 120.370 120.400 -0.003 0.000 2.078 141 D HA -0.176 4.426 4.640 -0.062 0.000 0.193 141 D C 1.650 177.946 176.300 -0.007 0.000 0.990 141 D CA 0.987 54.987 54.000 0.002 0.000 0.827 141 D CB -0.581 40.230 40.800 0.018 0.000 0.975 141 D HN 0.183 nan 8.370 nan 0.000 0.451 142 Y N 1.238 121.472 120.300 -0.110 0.000 2.298 142 Y HA -0.200 4.313 4.550 -0.062 0.000 0.287 142 Y C 2.347 178.064 175.900 -0.305 0.000 1.164 142 Y CA 1.414 59.402 58.100 -0.187 0.000 1.229 142 Y CB 0.190 38.543 38.460 -0.177 0.000 0.977 142 Y HN -0.108 nan 8.280 nan 0.000 0.538 143 R N -0.298 120.175 120.500 -0.046 0.000 2.090 143 R HA -0.112 4.190 4.340 -0.062 0.000 0.228 143 R C 1.951 178.208 176.300 -0.072 0.000 1.110 143 R CA 1.494 57.539 56.100 -0.092 0.000 0.973 143 R CB -0.060 30.245 30.300 0.008 0.000 0.869 143 R HN 0.298 nan 8.270 nan 0.000 0.440 144 K N -0.048 120.318 120.400 -0.056 0.000 2.228 144 K HA 0.003 4.285 4.320 -0.062 0.000 0.202 144 K C 1.943 178.496 176.600 -0.078 0.000 1.051 144 K CA 0.655 56.916 56.287 -0.042 0.000 0.960 144 K CB 0.050 32.535 32.500 -0.025 0.000 0.743 144 K HN 0.048 nan 8.250 nan 0.000 0.458 145 R N 1.144 121.563 120.500 -0.134 0.000 2.200 145 R HA -0.070 4.233 4.340 -0.062 0.000 0.234 145 R C 0.992 177.199 176.300 -0.154 0.000 1.127 145 R CA 0.900 56.900 56.100 -0.168 0.000 0.989 145 R CB -0.647 29.492 30.300 -0.269 0.000 0.869 145 R HN 0.142 nan 8.270 nan 0.000 0.459 146 V N -1.253 118.570 119.914 -0.152 0.000 2.732 146 V HA 0.068 4.151 4.120 -0.062 0.000 0.297 146 V C 0.817 176.892 176.094 -0.032 0.000 1.060 146 V CA -0.421 61.824 62.300 -0.092 0.000 1.038 146 V CB 1.767 33.538 31.823 -0.086 0.000 1.003 146 V HN 0.104 nan 8.190 nan 0.000 0.481 147 Q N 1.644 121.439 119.800 -0.009 0.000 2.432 147 Q HA 0.149 4.451 4.340 -0.062 0.000 0.205 147 Q C 0.102 176.117 176.000 0.025 0.000 0.945 147 Q CA 0.516 56.321 55.803 0.004 0.000 0.924 147 Q CB 0.186 28.924 28.738 0.000 0.000 1.016 147 Q HN 0.851 nan 8.270 nan 0.000 0.503 148 N N -0.319 118.410 118.700 0.048 0.000 2.594 148 N HA 0.028 4.731 4.740 -0.062 0.000 0.280 148 N C -0.209 175.371 175.510 0.117 0.000 1.156 148 N CA -0.058 53.033 53.050 0.069 0.000 0.831 148 N CB 1.668 40.193 38.487 0.062 0.000 1.379 148 N HN -0.107 nan 8.380 nan 0.000 0.536 149 V N 2.993 122.980 119.914 0.121 0.000 2.515 149 V HA -0.133 3.950 4.120 -0.062 0.000 0.250 149 V C 1.553 177.777 176.094 0.216 0.000 1.058 149 V CA 2.461 64.876 62.300 0.191 0.000 1.064 149 V CB -0.326 31.599 31.823 0.170 0.000 0.675 149 V HN 0.761 nan 8.190 nan 0.000 0.461 150 T N -0.341 114.297 114.554 0.141 0.000 2.833 150 T HA -0.172 4.141 4.350 -0.062 0.000 0.269 150 T C 1.752 176.510 174.700 0.096 0.000 1.054 150 T CA 1.525 63.689 62.100 0.107 0.000 1.135 150 T CB -0.179 68.729 68.868 0.067 0.000 0.869 150 T HN 0.522 nan 8.240 nan 0.000 0.466 151 E N 0.935 121.202 120.200 0.112 0.000 2.072 151 E HA -0.002 4.311 4.350 -0.062 0.000 0.190 151 E C 1.682 178.357 176.600 0.125 0.000 0.982 151 E CA 0.600 57.058 56.400 0.097 0.000 0.803 151 E CB -0.561 29.194 29.700 0.092 0.000 0.755 151 E HN 0.459 nan 8.360 nan 0.000 0.453 152 F N 1.280 121.258 119.950 0.047 0.000 2.134 152 F HA -0.155 4.336 4.527 -0.061 0.000 0.299 152 F C 1.564 177.380 175.800 0.026 0.000 1.097 152 F CA 1.884 59.918 58.000 0.056 0.000 1.264 152 F CB -0.334 38.722 39.000 0.094 0.000 1.001 152 F HN 0.004 nan 8.300 nan 0.000 0.479 153 D N 0.573 120.955 120.400 -0.029 0.000 2.092 153 D HA -0.183 4.420 4.640 -0.062 0.000 0.193 153 D C 1.855 178.038 176.300 -0.196 0.000 0.994 153 D CA 1.842 55.766 54.000 -0.125 0.000 0.828 153 D CB -0.638 40.211 40.800 0.081 0.000 0.963 153 D HN 0.297 nan 8.370 nan 0.000 0.450 154 D N -0.241 120.099 120.400 -0.101 0.000 2.182 154 D HA -0.090 4.513 4.640 -0.062 0.000 0.201 154 D C 2.071 178.276 176.300 -0.157 0.000 0.986 154 D CA 0.874 54.812 54.000 -0.104 0.000 0.847 154 D CB -0.255 40.517 40.800 -0.046 0.000 0.942 154 D HN 0.068 nan 8.370 nan 0.000 0.467 155 S N 0.137 115.730 115.700 -0.178 0.000 2.368 155 S HA -0.107 4.326 4.470 -0.062 0.000 0.225 155 S C 2.127 176.546 174.600 -0.302 0.000 1.030 155 S CA 0.621 58.710 58.200 -0.185 0.000 0.999 155 S CB -0.288 62.827 63.200 -0.143 0.000 0.844 155 S HN 0.263 nan 8.310 nan 0.000 0.459 156 L N 0.982 121.910 121.223 -0.492 0.000 2.056 156 L HA -0.023 4.280 4.340 -0.062 0.000 0.207 156 L C 2.462 178.790 176.870 -0.904 0.000 1.078 156 L CA 0.971 55.376 54.840 -0.726 0.000 0.749 156 L CB -0.537 41.053 42.059 -0.783 0.000 0.901 156 L HN 0.269 nan 8.230 nan 0.000 0.433 157 L N -0.181 120.713 121.223 -0.547 0.000 2.046 157 L HA -0.220 4.083 4.340 -0.062 0.000 0.208 157 L C 2.917 179.671 176.870 -0.193 0.000 1.077 157 L CA 1.411 56.050 54.840 -0.334 0.000 0.747 157 L CB -0.192 41.773 42.059 -0.156 0.000 0.896 157 L HN 0.192 nan 8.230 nan 0.000 0.432 158 R N -0.439 119.962 120.500 -0.166 0.000 2.152 158 R HA -0.164 4.139 4.340 -0.062 0.000 0.232 158 R C 1.830 178.112 176.300 -0.030 0.000 1.117 158 R CA 1.412 57.462 56.100 -0.083 0.000 0.981 158 R CB -0.495 29.762 30.300 -0.071 0.000 0.870 158 R HN 0.557 nan 8.270 nan 0.000 0.451 159 N N -0.217 118.437 118.700 -0.078 0.000 2.467 159 N HA -0.045 4.658 4.740 -0.062 0.000 0.184 159 N C 0.181 175.874 175.510 0.305 0.000 1.106 159 N CA 0.369 53.464 53.050 0.075 0.000 0.892 159 N CB 0.297 38.825 38.487 0.069 0.000 0.969 159 N HN 0.074 nan 8.380 nan 0.000 0.454 160 F N 0.391 120.354 119.950 0.022 0.000 2.727 160 F HA 0.179 4.668 4.527 -0.063 0.000 0.302 160 F C 1.229 177.023 175.800 -0.011 0.000 1.097 160 F CA 0.061 58.062 58.000 0.002 0.000 1.330 160 F CB -0.360 38.631 39.000 -0.014 0.000 1.084 160 F HN -0.126 nan 8.300 nan 0.000 0.578 161 T N -3.542 111.121 114.554 0.182 0.000 2.865 161 T HA 0.521 4.834 4.350 -0.062 0.000 0.294 161 T C 0.544 175.319 174.700 0.125 0.000 1.119 161 T CA -0.544 61.623 62.100 0.112 0.000 1.007 161 T CB 1.629 70.529 68.868 0.053 0.000 1.225 161 T HN -0.055 nan 8.240 nan 0.000 0.515 162 L N 0.930 122.246 121.223 0.156 0.000 2.509 162 L HA 0.271 4.574 4.340 -0.062 0.000 0.222 162 L C 0.709 177.536 176.870 -0.070 0.000 1.123 162 L CA -0.178 54.808 54.840 0.244 0.000 0.856 162 L CB 0.139 42.439 42.059 0.402 0.000 0.985 162 L HN 0.492 nan 8.230 nan 0.000 0.456 163 V N 0.478 120.070 119.914 -0.538 0.000 2.617 163 V HA 0.022 4.105 4.120 -0.062 0.000 0.304 163 V C 0.454 176.175 176.094 -0.623 0.000 1.040 163 V CA 0.897 62.449 62.300 -1.247 0.000 1.149 163 V CB 0.563 32.009 31.823 -0.629 0.000 0.914 163 V HN 0.312 nan 8.190 nan 0.000 0.487 164 T N 4.264 118.483 114.554 -0.559 0.000 2.830 164 T HA 0.295 4.607 4.350 -0.062 0.000 0.322 164 T C -0.880 173.775 174.700 -0.074 0.000 1.501 164 T CA -0.656 61.343 62.100 -0.168 0.000 1.036 164 T CB 1.620 70.440 68.868 -0.081 0.000 1.379 164 T HN 0.704 nan 8.240 nan 0.000 0.493 165 Q N 1.120 120.845 119.800 -0.124 0.000 2.394 165 Q HA 0.292 4.595 4.340 -0.062 0.000 0.248 165 Q C -0.346 175.523 176.000 -0.219 0.000 0.992 165 Q CA 0.128 55.776 55.803 -0.258 0.000 0.888 165 Q CB 0.203 28.745 28.738 -0.327 0.000 1.257 165 Q HN 0.933 nan 8.270 nan 0.000 0.462 166 H N -0.788 118.260 119.070 -0.037 0.000 2.677 166 H HA -0.136 4.382 4.556 -0.063 0.000 0.321 166 H C -1.939 173.331 175.328 -0.098 0.000 1.171 166 H CA 0.185 56.197 56.048 -0.059 0.000 1.139 166 H CB -1.026 28.704 29.762 -0.054 0.000 1.515 166 H HN 0.594 nan 8.280 nan 0.000 0.423 167 P HA -0.216 nan 4.420 nan 0.000 0.222 167 P C 1.496 178.800 177.300 0.007 0.000 1.147 167 P CA 1.750 64.818 63.100 -0.053 0.000 0.790 167 P CB 0.341 31.950 31.700 -0.152 0.000 0.780 168 E N 0.571 120.780 120.200 0.015 0.000 2.150 168 E HA -0.081 4.232 4.350 -0.062 0.000 0.193 168 E C 1.819 178.441 176.600 0.037 0.000 0.985 168 E CA 1.109 57.540 56.400 0.053 0.000 0.814 168 E CB -1.477 28.257 29.700 0.056 0.000 0.752 168 E HN 0.121 nan 8.360 nan 0.000 0.466 169 V N 1.539 121.463 119.914 0.017 0.000 2.346 169 V HA -0.159 3.924 4.120 -0.062 0.000 0.244 169 V C 2.600 178.662 176.094 -0.054 0.000 1.037 169 V CA 1.179 63.472 62.300 -0.012 0.000 1.029 169 V CB -0.335 31.475 31.823 -0.023 0.000 0.663 169 V HN 0.168 nan 8.190 nan 0.000 0.454 170 I N -0.780 119.700 120.570 -0.151 0.000 2.233 170 I HA -0.094 4.039 4.170 -0.062 0.000 0.243 170 I C 0.695 176.639 176.117 -0.289 0.000 1.093 170 I CA 1.292 62.399 61.300 -0.321 0.000 1.380 170 I CB -0.853 36.781 38.000 -0.609 0.000 1.067 170 I HN 0.287 nan 8.210 nan 0.000 0.413 171 Y N 1.214 121.561 120.300 0.078 0.000 2.587 171 Y HA 0.254 4.766 4.550 -0.063 0.000 0.328 171 Y C 1.640 177.578 175.900 0.063 0.000 0.980 171 Y CA -0.987 57.160 58.100 0.078 0.000 1.272 171 Y CB 0.372 38.883 38.460 0.086 0.000 1.094 171 Y HN 0.016 nan 8.280 nan 0.000 0.503 172 T N -1.727 112.936 114.554 0.182 0.000 3.054 172 T HA 0.081 4.394 4.350 -0.062 0.000 0.259 172 T C 0.419 175.189 174.700 0.116 0.000 1.092 172 T CA 0.817 62.988 62.100 0.118 0.000 1.121 172 T CB -0.203 68.716 68.868 0.084 0.000 0.912 172 T HN 0.607 nan 8.240 nan 0.000 0.489 173 N N -0.597 118.188 118.700 0.141 0.000 2.902 173 N HA 0.303 5.006 4.740 -0.062 0.000 0.268 173 N C 0.402 175.997 175.510 0.142 0.000 1.450 173 N CA -1.004 52.120 53.050 0.124 0.000 0.819 173 N CB 0.837 39.395 38.487 0.118 0.000 1.540 173 N HN -0.104 nan 8.380 nan 0.000 0.545 174 Q N -0.870 119.016 119.800 0.142 0.000 2.167 174 Q HA 0.039 4.341 4.340 -0.062 0.000 0.202 174 Q C 0.595 176.760 176.000 0.276 0.000 0.970 174 Q CA 1.161 57.078 55.803 0.189 0.000 0.855 174 Q CB -0.228 28.632 28.738 0.203 0.000 0.911 174 Q HN 0.506 nan 8.270 nan 0.000 0.438 175 N N -0.103 118.758 118.700 0.268 0.000 2.188 175 N HA -0.109 4.594 4.740 -0.062 0.000 0.184 175 N C 1.782 177.441 175.510 0.249 0.000 1.018 175 N CA 0.926 54.146 53.050 0.284 0.000 0.858 175 N CB -0.206 38.418 38.487 0.228 0.000 0.989 175 N HN 0.040 nan 8.380 nan 0.000 0.426 176 V N 0.357 120.398 119.914 0.211 0.000 2.295 176 V HA -0.127 3.956 4.120 -0.062 0.000 0.246 176 V C 2.355 178.573 176.094 0.208 0.000 1.049 176 V CA 1.129 63.560 62.300 0.219 0.000 1.024 176 V CB -0.653 31.307 31.823 0.228 0.000 0.648 176 V HN 0.103 nan 8.190 nan 0.000 0.447 177 V N -1.269 118.711 119.914 0.111 0.000 2.407 177 V HA -0.267 3.816 4.120 -0.062 0.000 0.248 177 V C 2.086 178.112 176.094 -0.113 0.000 1.055 177 V CA 2.109 64.303 62.300 -0.177 0.000 1.049 177 V CB -0.404 31.186 31.823 -0.389 0.000 0.662 177 V HN 0.709 nan 8.190 nan 0.000 0.455 178 W N -0.213 121.056 121.300 -0.052 0.000 2.402 178 W HA -0.136 4.481 4.660 -0.070 0.000 0.286 178 W C 3.032 179.636 176.519 0.143 0.000 1.221 178 W CA 1.754 59.103 57.345 0.006 0.000 1.257 178 W CB -0.437 28.841 29.460 -0.303 0.000 1.120 178 W HN 0.207 nan 8.180 nan 0.000 0.551 179 S N 0.148 116.051 115.700 0.338 0.000 2.356 179 S HA -0.178 4.254 4.470 -0.062 0.000 0.223 179 S C 2.064 176.816 174.600 0.254 0.000 1.032 179 S CA 1.379 59.743 58.200 0.273 0.000 1.005 179 S CB -0.245 63.084 63.200 0.216 0.000 0.867 179 S HN 0.042 nan 8.310 nan 0.000 0.449 180 K N 0.521 121.065 120.400 0.239 0.000 2.057 180 K HA -0.060 4.223 4.320 -0.062 0.000 0.207 180 K C 1.791 178.562 176.600 0.285 0.000 1.049 180 K CA 0.874 57.311 56.287 0.249 0.000 0.931 180 K CB -0.969 31.698 32.500 0.279 0.000 0.714 180 K HN 0.434 nan 8.250 nan 0.000 0.440 181 F N 2.921 122.900 119.950 0.047 0.000 2.027 181 F HA -0.234 4.259 4.527 -0.056 0.000 0.297 181 F C 2.083 178.073 175.800 0.317 0.000 1.129 181 F CA 1.717 59.755 58.000 0.063 0.000 1.195 181 F CB -0.549 38.308 39.000 -0.239 0.000 0.960 181 F HN 0.132 nan 8.300 nan 0.000 0.485 182 E N -1.129 119.271 120.200 0.333 0.000 2.110 182 E HA -0.184 4.128 4.350 -0.062 0.000 0.193 182 E C 2.058 178.847 176.600 0.316 0.000 0.988 182 E CA 1.726 58.305 56.400 0.298 0.000 0.804 182 E CB -0.348 29.526 29.700 0.291 0.000 0.745 182 E HN 0.384 nan 8.360 nan 0.000 0.458 183 T N 1.315 116.031 114.554 0.270 0.000 2.759 183 T HA -0.144 4.169 4.350 -0.062 0.000 0.269 183 T C 1.909 176.782 174.700 0.289 0.000 1.042 183 T CA 0.875 63.132 62.100 0.262 0.000 1.140 183 T CB -0.176 68.818 68.868 0.210 0.000 0.864 183 T HN 0.133 nan 8.240 nan 0.000 0.455 184 I N 0.185 120.882 120.570 0.212 0.000 2.163 184 I HA -0.164 3.969 4.170 -0.062 0.000 0.243 184 I C 1.982 178.076 176.117 -0.038 0.000 1.085 184 I CA 1.517 62.861 61.300 0.073 0.000 1.347 184 I CB -0.453 37.522 38.000 -0.042 0.000 1.044 184 I HN 0.185 nan 8.210 nan 0.000 0.408 185 F N 0.087 120.034 119.950 -0.005 0.000 2.126 185 F HA -0.268 4.221 4.527 -0.064 0.000 0.299 185 F C 2.352 178.191 175.800 0.066 0.000 1.096 185 F CA 1.766 59.755 58.000 -0.018 0.000 1.255 185 F CB -0.794 38.162 39.000 -0.073 0.000 0.997 185 F HN -0.007 nan 8.300 nan 0.000 0.479 186 F N 0.898 120.954 119.950 0.176 0.000 2.095 186 F HA -0.249 4.241 4.527 -0.063 0.000 0.298 186 F C 2.412 178.282 175.800 0.117 0.000 1.104 186 F CA 2.191 60.264 58.000 0.123 0.000 1.232 186 F CB -0.883 38.179 39.000 0.103 0.000 0.987 186 F HN -0.172 nan 8.300 nan 0.000 0.475 187 T N 1.977 116.631 114.554 0.167 0.000 2.708 187 T HA -0.164 4.148 4.350 -0.062 0.000 0.266 187 T C 2.007 176.723 174.700 0.028 0.000 1.037 187 T CA 1.961 64.134 62.100 0.121 0.000 1.146 187 T CB -0.627 68.419 68.868 0.296 0.000 0.865 187 T HN 0.559 nan 8.240 nan 0.000 0.435 188 I N -0.368 120.108 120.570 -0.156 0.000 3.251 188 I HA 0.134 4.267 4.170 -0.062 0.000 0.277 188 I C 2.455 178.498 176.117 -0.122 0.000 1.268 188 I CA 0.626 61.719 61.300 -0.344 0.000 1.449 188 I CB -0.429 37.238 38.000 -0.555 0.000 1.083 188 I HN 0.082 nan 8.210 nan 0.000 0.464 189 S N 2.152 117.837 115.700 -0.024 0.000 2.370 189 S HA -0.121 4.312 4.470 -0.062 0.000 0.226 189 S C 2.102 176.849 174.600 0.244 0.000 1.033 189 S CA 1.831 60.108 58.200 0.130 0.000 1.011 189 S CB -0.940 62.278 63.200 0.030 0.000 0.852 189 S HN 0.676 nan 8.310 nan 0.000 0.457 190 G N 1.046 109.935 108.800 0.148 0.000 2.443 190 G HA2 -0.042 3.881 3.960 -0.062 0.000 0.219 190 G HA3 -0.042 3.881 3.960 -0.062 0.000 0.219 190 G C 1.409 176.553 174.900 0.406 0.000 1.131 190 G CA 0.681 45.954 45.100 0.288 0.000 0.775 190 G HN 0.520 nan 8.290 nan 0.000 0.547 191 L N -0.210 121.154 121.223 0.235 0.000 2.072 191 L HA 0.078 4.381 4.340 -0.062 0.000 0.205 191 L C 2.727 179.735 176.870 0.231 0.000 1.079 191 L CA 0.783 55.768 54.840 0.242 0.000 0.752 191 L CB -0.238 41.770 42.059 -0.085 0.000 0.906 191 L HN 0.186 nan 8.230 nan 0.000 0.436 192 I N -1.486 119.149 120.570 0.109 0.000 2.584 192 I HA -0.187 3.946 4.170 -0.062 0.000 0.255 192 I C 1.983 178.080 176.117 -0.033 0.000 1.145 192 I CA 0.642 61.922 61.300 -0.034 0.000 1.462 192 I CB -0.248 37.562 38.000 -0.317 0.000 1.102 192 I HN 0.285 nan 8.210 nan 0.000 0.433 193 H N -0.439 118.717 119.070 0.143 0.000 2.547 193 H HA 0.012 4.530 4.556 -0.062 0.000 0.266 193 H C -0.031 175.182 175.328 -0.191 0.000 0.988 193 H CA -0.010 56.089 56.048 0.085 0.000 1.147 193 H CB -0.014 29.856 29.762 0.180 0.000 1.365 193 H HN 0.206 nan 8.280 nan 0.000 0.589 194 Y N 1.814 121.871 120.300 -0.405 0.000 2.402 194 Y HA 0.269 4.781 4.550 -0.062 0.000 0.333 194 Y C 1.261 176.932 175.900 -0.382 0.000 1.076 194 Y CA -0.643 56.949 58.100 -0.847 0.000 1.299 194 Y CB 0.671 38.714 38.460 -0.694 0.000 1.197 194 Y HN 0.059 nan 8.280 nan 0.000 0.517 195 A N 7.356 129.782 122.820 -0.656 0.000 1.884 195 A HA -0.176 4.107 4.320 -0.062 0.000 0.219 195 A C -0.536 176.866 177.584 -0.304 0.000 1.197 195 A CA 2.067 53.923 52.037 -0.302 0.000 0.637 195 A CB -1.944 16.964 19.000 -0.153 0.000 0.827 195 A HN 0.745 nan 8.150 nan 0.000 0.450 196 P HA -0.059 nan 4.420 nan 0.000 0.218 196 P C 1.537 178.688 177.300 -0.248 0.000 1.149 196 P CA 1.115 63.967 63.100 -0.413 0.000 0.817 196 P CB -0.088 31.311 31.700 -0.502 0.000 0.785 197 V N -1.068 118.660 119.914 -0.309 0.000 2.407 197 V HA -0.187 3.896 4.120 -0.062 0.000 0.245 197 V C 2.147 178.303 176.094 0.104 0.000 1.041 197 V CA 1.317 63.596 62.300 -0.035 0.000 1.040 197 V CB -1.297 30.493 31.823 -0.054 0.000 0.671 197 V HN -0.004 nan 8.190 nan 0.000 0.455 198 F N 1.531 121.413 119.950 -0.113 0.000 2.091 198 F HA -0.252 4.238 4.527 -0.062 0.000 0.299 198 F C 2.567 178.340 175.800 -0.045 0.000 1.103 198 F CA 1.974 59.914 58.000 -0.100 0.000 1.228 198 F CB -0.294 38.619 39.000 -0.144 0.000 0.984 198 F HN -0.026 nan 8.300 nan 0.000 0.477 199 R N 0.055 120.500 120.500 -0.092 0.000 2.070 199 R HA -0.174 4.129 4.340 -0.062 0.000 0.233 199 R C 1.923 178.156 176.300 -0.112 0.000 1.137 199 R CA 1.767 57.767 56.100 -0.167 0.000 0.945 199 R CB -0.702 29.552 30.300 -0.077 0.000 0.845 199 R HN 0.275 nan 8.270 nan 0.000 0.430 200 D N -0.431 119.963 120.400 -0.011 0.000 2.144 200 D HA -0.186 4.417 4.640 -0.062 0.000 0.199 200 D C 1.549 177.852 176.300 0.005 0.000 0.984 200 D CA 1.063 55.102 54.000 0.065 0.000 0.834 200 D CB -0.237 40.715 40.800 0.254 0.000 0.955 200 D HN 0.222 nan 8.370 nan 0.000 0.465 201 Y N 1.215 121.482 120.300 -0.055 0.000 2.133 201 Y HA -0.224 4.289 4.550 -0.063 0.000 0.287 201 Y C 2.259 178.000 175.900 -0.265 0.000 1.134 201 Y CA 1.220 59.233 58.100 -0.145 0.000 1.133 201 Y CB -0.395 38.050 38.460 -0.024 0.000 0.987 201 Y HN -0.201 nan 8.280 nan 0.000 0.502 202 V N 0.102 119.928 119.914 -0.147 0.000 2.282 202 V HA -0.352 3.731 4.120 -0.062 0.000 0.249 202 V C 2.193 178.123 176.094 -0.272 0.000 1.057 202 V CA 2.268 64.431 62.300 -0.229 0.000 1.032 202 V CB -1.102 30.480 31.823 -0.401 0.000 0.645 202 V HN 0.501 nan 8.190 nan 0.000 0.447 203 F N 0.662 120.407 119.950 -0.341 0.000 2.126 203 F HA -0.194 4.296 4.527 -0.061 0.000 0.299 203 F C 2.687 178.232 175.800 -0.425 0.000 1.096 203 F CA 2.200 60.008 58.000 -0.321 0.000 1.255 203 F CB -0.188 38.710 39.000 -0.170 0.000 0.997 203 F HN -0.089 nan 8.300 nan 0.000 0.479 204 R N -0.023 120.294 120.500 -0.304 0.000 2.115 204 R HA -0.137 4.165 4.340 -0.062 0.000 0.230 204 R C 2.551 178.540 176.300 -0.517 0.000 1.111 204 R CA 1.385 57.195 56.100 -0.483 0.000 0.976 204 R CB -0.353 29.419 30.300 -0.880 0.000 0.870 204 R HN 0.459 nan 8.270 nan 0.000 0.445 205 S N 0.190 115.560 115.700 -0.551 0.000 2.368 205 S HA -0.190 4.242 4.470 -0.062 0.000 0.225 205 S C 2.031 176.424 174.600 -0.345 0.000 1.030 205 S CA 1.302 59.273 58.200 -0.381 0.000 0.999 205 S CB -0.244 62.746 63.200 -0.350 0.000 0.844 205 S HN 0.300 nan 8.310 nan 0.000 0.459 206 M N 1.208 120.378 119.600 -0.716 0.000 2.117 206 M HA -0.119 4.324 4.480 -0.062 0.000 0.262 206 M C 2.740 178.392 176.300 -1.081 0.000 1.065 206 M CA 1.641 56.211 55.300 -1.217 0.000 1.114 206 M CB -0.563 30.643 32.600 -2.323 0.000 1.361 206 M HN 0.429 nan 8.290 nan 0.000 0.408 207 Q N 0.297 119.616 119.800 -0.801 0.000 2.061 207 Q HA -0.214 4.089 4.340 -0.062 0.000 0.204 207 Q C 1.935 177.888 176.000 -0.077 0.000 0.984 207 Q CA 1.650 57.303 55.803 -0.248 0.000 0.846 207 Q CB -0.244 28.417 28.738 -0.128 0.000 0.902 207 Q HN 0.577 nan 8.270 nan 0.000 0.421 208 E N -0.011 120.115 120.200 -0.124 0.000 2.058 208 E HA -0.184 4.129 4.350 -0.062 0.000 0.194 208 E C 1.773 178.331 176.600 -0.070 0.000 0.997 208 E CA 1.109 57.458 56.400 -0.085 0.000 0.801 208 E CB -0.144 29.483 29.700 -0.122 0.000 0.746 208 E HN 0.289 nan 8.360 nan 0.000 0.450 209 F N -0.470 119.433 119.950 -0.080 0.000 2.186 209 F HA -0.189 4.300 4.527 -0.064 0.000 0.299 209 F C 2.322 178.176 175.800 0.091 0.000 1.090 209 F CA 1.058 59.068 58.000 0.015 0.000 1.307 209 F CB -0.329 38.691 39.000 0.035 0.000 1.019 209 F HN 0.077 nan 8.300 nan 0.000 0.489 210 Y N 1.176 121.553 120.300 0.127 0.000 2.165 210 Y HA -0.267 4.246 4.550 -0.062 0.000 0.286 210 Y C 2.565 178.521 175.900 0.094 0.000 1.155 210 Y CA 1.865 60.059 58.100 0.157 0.000 1.164 210 Y CB -0.456 38.064 38.460 0.100 0.000 0.978 210 Y HN 0.018 nan 8.280 nan 0.000 0.513 211 E N 0.182 120.423 120.200 0.069 0.000 2.153 211 E HA -0.249 4.063 4.350 -0.062 0.000 0.194 211 E C 0.905 177.440 176.600 -0.108 0.000 0.988 211 E CA 1.561 57.943 56.400 -0.030 0.000 0.811 211 E CB -0.319 29.393 29.700 0.021 0.000 0.746 211 E HN 0.561 nan 8.360 nan 0.000 0.466 212 D N 0.180 120.518 120.400 -0.104 0.000 2.328 212 D HA -0.039 4.564 4.640 -0.062 0.000 0.226 212 D C -0.012 176.206 176.300 -0.136 0.000 1.066 212 D CA 0.060 53.973 54.000 -0.145 0.000 0.861 212 D CB -0.232 40.453 40.800 -0.191 0.000 0.912 212 D HN 0.034 nan 8.370 nan 0.000 0.521 213 N N -0.057 118.561 118.700 -0.137 0.000 2.758 213 N HA -0.169 4.534 4.740 -0.062 0.000 0.248 213 N C -1.490 174.025 175.510 0.009 0.000 1.076 213 N CA 0.379 53.353 53.050 -0.127 0.000 0.696 213 N CB -1.287 37.096 38.487 -0.173 0.000 0.979 213 N HN 0.012 nan 8.380 nan 0.000 0.550 214 V N 1.551 121.546 119.914 0.134 0.000 2.459 214 V HA 0.385 4.468 4.120 -0.062 0.000 0.295 214 V C 1.357 177.666 176.094 0.359 0.000 1.029 214 V CA -0.588 61.874 62.300 0.270 0.000 0.874 214 V CB 1.927 33.995 31.823 0.409 0.000 0.985 214 V HN 0.196 nan 8.190 nan 0.000 0.438 215 L N 4.453 125.835 121.223 0.264 0.000 2.766 215 L HA 0.422 4.725 4.340 -0.062 0.000 0.242 215 L C -0.455 175.998 176.870 -0.694 0.000 1.136 215 L CA 0.219 55.057 54.840 -0.004 0.000 0.933 215 L CB 0.293 42.397 42.059 0.075 0.000 1.241 215 L HN 0.658 nan 8.230 nan 0.000 0.522 216 Y N 0.801 120.813 120.300 -0.479 0.000 2.521 216 Y HA 0.599 5.111 4.550 -0.063 0.000 0.332 216 Y C -1.545 174.213 175.900 -0.236 0.000 1.121 216 Y CA -1.502 56.262 58.100 -0.559 0.000 1.037 216 Y CB 1.482 39.718 38.460 -0.373 0.000 1.330 216 Y HN -0.101 nan 8.280 nan 0.000 0.452 217 M N 4.762 123.796 119.600 -0.944 0.000 2.393 217 M HA 0.465 4.908 4.480 -0.062 0.000 0.299 217 M C -1.463 174.276 176.300 -0.934 0.000 1.103 217 M CA -0.549 54.292 55.300 -0.765 0.000 0.910 217 M CB 2.722 34.994 32.600 -0.546 0.000 1.659 217 M HN 0.567 nan 8.290 nan 0.000 0.445 218 E N 3.401 123.203 120.200 -0.663 0.000 2.158 218 E HA 0.637 4.950 4.350 -0.062 0.000 0.271 218 E C -1.299 175.048 176.600 -0.421 0.000 0.911 218 E CA -0.503 55.588 56.400 -0.515 0.000 0.767 218 E CB 2.438 31.890 29.700 -0.412 0.000 1.120 218 E HN 0.533 nan 8.360 nan 0.000 0.405 219 I N 2.705 123.028 120.570 -0.411 0.000 2.406 219 I HA 0.322 4.454 4.170 -0.062 0.000 0.290 219 I C -0.201 175.718 176.117 -0.332 0.000 0.999 219 I CA -0.987 60.101 61.300 -0.354 0.000 1.124 219 I CB 1.421 39.210 38.000 -0.352 0.000 1.289 219 I HN 0.192 nan 8.210 nan 0.000 0.441 220 R N 4.543 124.840 120.500 -0.338 0.000 2.370 220 R HA 0.584 4.887 4.340 -0.062 0.000 0.309 220 R C -0.551 175.683 176.300 -0.110 0.000 1.059 220 R CA -0.031 55.907 56.100 -0.272 0.000 0.981 220 R CB 0.754 30.812 30.300 -0.403 0.000 0.972 220 R HN 0.723 nan 8.270 nan 0.000 0.437 221 A N 3.369 126.173 122.820 -0.025 0.000 2.359 221 A HA 0.398 4.681 4.320 -0.062 0.000 0.303 221 A C 0.287 178.001 177.584 0.216 0.000 1.066 221 A CA -0.791 51.316 52.037 0.117 0.000 0.730 221 A CB 1.251 20.296 19.000 0.074 0.000 1.211 221 A HN 0.621 nan 8.150 nan 0.000 0.439 222 R N 1.398 122.043 120.500 0.243 0.000 2.235 222 R HA 0.065 4.368 4.340 -0.062 0.000 0.213 222 R C 0.241 176.772 176.300 0.386 0.000 1.059 222 R CA 0.455 56.703 56.100 0.247 0.000 0.997 222 R CB -0.704 29.713 30.300 0.195 0.000 0.884 222 R HN 0.898 nan 8.270 nan 0.000 0.462 223 L N 1.388 122.846 121.223 0.391 0.000 3.677 223 L HA -0.226 4.076 4.340 -0.062 0.000 0.464 223 L C -0.526 176.499 176.870 0.257 0.000 1.278 223 L CA -0.194 54.851 54.840 0.342 0.000 0.806 223 L CB -1.304 40.919 42.059 0.273 0.000 1.610 223 L HN 0.029 nan 8.230 nan 0.000 0.867 224 L N 0.796 122.166 121.223 0.245 0.000 2.452 224 L HA 0.345 4.647 4.340 -0.062 0.000 0.267 224 L C -1.375 175.529 176.870 0.056 0.000 1.188 224 L CA -1.186 53.695 54.840 0.068 0.000 0.821 224 L CB -0.125 41.823 42.059 -0.185 0.000 1.102 224 L HN -0.093 nan 8.230 nan 0.000 0.470 225 P HA 0.060 nan 4.420 nan 0.000 0.263 225 P C -0.801 176.570 177.300 0.118 0.000 1.195 225 P CA -0.034 63.085 63.100 0.032 0.000 0.762 225 P CB 0.430 32.099 31.700 -0.051 0.000 0.799 226 V N 5.433 125.378 119.914 0.052 0.000 2.567 226 V HA 0.383 4.466 4.120 -0.062 0.000 0.289 226 V C -0.061 176.030 176.094 -0.006 0.000 1.049 226 V CA -0.104 62.186 62.300 -0.016 0.000 0.969 226 V CB 0.453 32.089 31.823 -0.311 0.000 0.995 226 V HN 0.501 nan 8.190 nan 0.000 0.471 227 Y N 1.819 122.094 120.300 -0.041 0.000 2.602 227 Y HA 0.845 5.358 4.550 -0.062 0.000 0.342 227 Y C -0.434 175.435 175.900 -0.051 0.000 1.029 227 Y CA -1.226 56.799 58.100 -0.125 0.000 1.080 227 Y CB 1.406 39.842 38.460 -0.039 0.000 1.284 227 Y HN 0.468 nan 8.280 nan 0.000 0.485 228 E N 1.773 121.963 120.200 -0.017 0.000 2.232 228 E HA 0.284 4.596 4.350 -0.062 0.000 0.264 228 E C 0.737 177.461 176.600 0.207 0.000 0.973 228 E CA -0.795 55.631 56.400 0.043 0.000 0.849 228 E CB 2.301 31.958 29.700 -0.073 0.000 1.198 228 E HN 0.957 nan 8.360 nan 0.000 0.407 229 L N 0.895 122.268 121.223 0.251 0.000 2.089 229 L HA -0.270 4.033 4.340 -0.062 0.000 0.213 229 L C 2.177 179.073 176.870 0.045 0.000 1.079 229 L CA 1.982 56.902 54.840 0.133 0.000 0.758 229 L CB -0.431 41.667 42.059 0.064 0.000 0.891 229 L HN 0.492 nan 8.230 nan 0.000 0.433 230 S N -1.166 114.540 115.700 0.010 0.000 2.507 230 S HA 0.012 4.445 4.470 -0.062 0.000 0.235 230 S C 1.577 176.124 174.600 -0.089 0.000 0.988 230 S CA 0.672 58.850 58.200 -0.037 0.000 0.944 230 S CB 0.224 63.396 63.200 -0.047 0.000 0.762 230 S HN 0.621 nan 8.310 nan 0.000 0.526 231 G N 0.806 109.539 108.800 -0.111 0.000 2.213 231 G HA2 -0.281 3.642 3.960 -0.062 0.000 0.236 231 G HA3 -0.281 3.642 3.960 -0.062 0.000 0.236 231 G C -0.141 174.474 174.900 -0.475 0.000 0.991 231 G CA 0.120 45.071 45.100 -0.248 0.000 0.629 231 G HN 0.713 nan 8.290 nan 0.000 0.517 232 E N 1.355 121.341 120.200 -0.357 0.000 2.452 232 E HA 0.213 4.526 4.350 -0.062 0.000 0.261 232 E C -0.335 175.884 176.600 -0.636 0.000 0.987 232 E CA -0.162 55.981 56.400 -0.428 0.000 0.926 232 E CB 0.148 29.654 29.700 -0.323 0.000 0.934 232 E HN 0.504 nan 8.360 nan 0.000 0.452 233 H N 3.267 122.160 119.070 -0.295 0.000 2.492 233 H HA 0.290 4.809 4.556 -0.062 0.000 0.345 233 H C -0.140 174.897 175.328 -0.486 0.000 1.136 233 H CA -0.633 55.224 56.048 -0.319 0.000 1.202 233 H CB 0.986 30.657 29.762 -0.151 0.000 1.524 233 H HN 0.533 nan 8.280 nan 0.000 0.506 234 H N 0.902 119.834 119.070 -0.230 0.000 2.523 234 H HA 0.113 4.631 4.556 -0.062 0.000 0.345 234 H C 0.172 175.438 175.328 -0.104 0.000 1.261 234 H CA -0.437 55.390 56.048 -0.367 0.000 1.343 234 H CB 1.329 30.457 29.762 -1.056 0.000 1.650 234 H HN 0.708 nan 8.280 nan 0.000 0.591 235 D N -0.605 119.891 120.400 0.159 0.000 2.588 235 D HA 0.058 4.661 4.640 -0.062 0.000 0.268 235 D C 0.670 177.085 176.300 0.191 0.000 1.176 235 D CA -0.570 53.520 54.000 0.149 0.000 1.080 235 D CB 0.458 41.335 40.800 0.127 0.000 1.186 235 D HN 0.336 nan 8.370 nan 0.000 0.619 236 E N -0.399 119.873 120.200 0.120 0.000 2.077 236 E HA -0.132 4.180 4.350 -0.062 0.000 0.193 236 E C 1.713 178.364 176.600 0.085 0.000 0.989 236 E CA 1.429 57.870 56.400 0.067 0.000 0.800 236 E CB -0.136 29.523 29.700 -0.069 0.000 0.746 236 E HN 0.485 nan 8.360 nan 0.000 0.452 237 E N -0.320 119.966 120.200 0.143 0.000 2.085 237 E HA -0.192 4.121 4.350 -0.062 0.000 0.194 237 E C 1.566 178.274 176.600 0.179 0.000 0.994 237 E CA 1.141 57.673 56.400 0.220 0.000 0.801 237 E CB -0.366 29.501 29.700 0.279 0.000 0.743 237 E HN 0.406 nan 8.360 nan 0.000 0.453 238 W N 0.713 122.031 121.300 0.030 0.000 2.388 238 W HA -0.156 4.466 4.660 -0.063 0.000 0.294 238 W C 2.269 178.736 176.519 -0.087 0.000 1.212 238 W CA 1.698 59.024 57.345 -0.032 0.000 1.271 238 W CB -0.070 29.358 29.460 -0.053 0.000 1.126 238 W HN -0.073 nan 8.180 nan 0.000 0.535 239 S N -0.107 115.740 115.700 0.245 0.000 2.387 239 S HA -0.173 4.260 4.470 -0.062 0.000 0.226 239 S C 1.768 176.386 174.600 0.029 0.000 1.026 239 S CA 1.416 59.681 58.200 0.108 0.000 0.972 239 S CB -0.648 62.646 63.200 0.157 0.000 0.814 239 S HN 0.121 nan 8.310 nan 0.000 0.477 240 V N 2.045 121.914 119.914 -0.076 0.000 2.343 240 V HA -0.185 3.897 4.120 -0.062 0.000 0.247 240 V C 2.395 178.200 176.094 -0.482 0.000 1.051 240 V CA 1.758 63.879 62.300 -0.299 0.000 1.036 240 V CB -0.500 30.901 31.823 -0.704 0.000 0.654 240 V HN 0.427 nan 8.190 nan 0.000 0.451 241 K N -0.238 119.839 120.400 -0.539 0.000 2.057 241 K HA -0.180 4.103 4.320 -0.062 0.000 0.207 241 K C 2.179 178.587 176.600 -0.321 0.000 1.049 241 K CA 1.919 58.005 56.287 -0.335 0.000 0.931 241 K CB -0.260 32.144 32.500 -0.160 0.000 0.714 241 K HN 0.510 nan 8.250 nan 0.000 0.440 242 T N 0.186 114.451 114.554 -0.482 0.000 2.746 242 T HA -0.144 4.169 4.350 -0.062 0.000 0.267 242 T C 1.488 176.043 174.700 -0.240 0.000 1.039 242 T CA 1.348 63.162 62.100 -0.476 0.000 1.142 242 T CB -0.381 68.058 68.868 -0.715 0.000 0.866 242 T HN 0.236 nan 8.240 nan 0.000 0.444 243 Y N 1.485 121.697 120.300 -0.146 0.000 2.181 243 Y HA -0.140 4.373 4.550 -0.062 0.000 0.288 243 Y C 2.826 178.650 175.900 -0.127 0.000 1.146 243 Y CA 1.133 59.154 58.100 -0.130 0.000 1.164 243 Y CB -0.489 37.907 38.460 -0.107 0.000 0.982 243 Y HN 0.237 nan 8.280 nan 0.000 0.515 244 Q N 0.288 120.102 119.800 0.024 0.000 2.084 244 Q HA -0.231 4.072 4.340 -0.062 0.000 0.202 244 Q C 1.893 177.898 176.000 0.008 0.000 0.978 244 Q CA 1.926 57.734 55.803 0.009 0.000 0.844 244 Q CB -0.065 28.672 28.738 -0.001 0.000 0.898 244 Q HN 0.565 nan 8.270 nan 0.000 0.426 245 E N -0.632 119.545 120.200 -0.037 0.000 2.072 245 E HA -0.153 4.160 4.350 -0.062 0.000 0.191 245 E C 2.086 178.684 176.600 -0.004 0.000 0.985 245 E CA 1.387 57.765 56.400 -0.037 0.000 0.801 245 E CB 0.130 29.771 29.700 -0.099 0.000 0.750 245 E HN 0.198 nan 8.360 nan 0.000 0.452 246 V N 1.424 121.326 119.914 -0.020 0.000 2.307 246 V HA -0.256 3.827 4.120 -0.062 0.000 0.245 246 V C 2.349 178.507 176.094 0.106 0.000 1.045 246 V CA 1.790 64.116 62.300 0.044 0.000 1.024 246 V CB -0.739 31.065 31.823 -0.032 0.000 0.651 246 V HN 0.307 nan 8.190 nan 0.000 0.449 247 A N -0.834 122.021 122.820 0.059 0.000 1.908 247 A HA -0.323 3.960 4.320 -0.062 0.000 0.218 247 A C 2.188 179.858 177.584 0.143 0.000 1.181 247 A CA 2.179 54.267 52.037 0.084 0.000 0.627 247 A CB -0.513 18.534 19.000 0.079 0.000 0.818 247 A HN 0.614 nan 8.150 nan 0.000 0.445 248 Q N -0.967 118.896 119.800 0.105 0.000 2.079 248 Q HA -0.191 4.112 4.340 -0.062 0.000 0.200 248 Q C 2.191 178.257 176.000 0.109 0.000 0.974 248 Q CA 1.813 57.674 55.803 0.095 0.000 0.840 248 Q CB -0.130 28.643 28.738 0.058 0.000 0.898 248 Q HN 0.583 nan 8.270 nan 0.000 0.430 249 K N 0.372 120.850 120.400 0.130 0.000 2.032 249 K HA -0.192 4.091 4.320 -0.062 0.000 0.209 249 K C 1.589 178.344 176.600 0.257 0.000 1.048 249 K CA 1.414 57.803 56.287 0.169 0.000 0.927 249 K CB -0.494 32.117 32.500 0.185 0.000 0.712 249 K HN 0.141 nan 8.250 nan 0.000 0.441 250 F N 0.154 120.180 119.950 0.127 0.000 2.095 250 F HA -0.212 4.279 4.527 -0.061 0.000 0.298 250 F C 1.882 177.678 175.800 -0.006 0.000 1.104 250 F CA 1.497 59.431 58.000 -0.109 0.000 1.232 250 F CB -0.327 38.276 39.000 -0.662 0.000 0.987 250 F HN -0.150 nan 8.300 nan 0.000 0.475 251 V N 0.211 120.226 119.914 0.168 0.000 2.407 251 V HA -0.310 3.772 4.120 -0.062 0.000 0.248 251 V C 2.195 178.302 176.094 0.022 0.000 1.055 251 V CA 2.198 64.584 62.300 0.144 0.000 1.049 251 V CB -0.680 31.262 31.823 0.197 0.000 0.662 251 V HN 0.358 nan 8.190 nan 0.000 0.455 252 E N 0.243 120.452 120.200 0.014 0.000 2.130 252 E HA -0.236 4.077 4.350 -0.062 0.000 0.196 252 E C 2.049 178.586 176.600 -0.105 0.000 0.998 252 E CA 1.988 58.371 56.400 -0.027 0.000 0.806 252 E CB -0.146 29.550 29.700 -0.006 0.000 0.738 252 E HN 0.812 nan 8.360 nan 0.000 0.459 253 T N -3.114 111.323 114.554 -0.194 0.000 3.054 253 T HA 0.090 4.403 4.350 -0.062 0.000 0.255 253 T C -0.048 174.188 174.700 -0.774 0.000 1.035 253 T CA -0.254 61.602 62.100 -0.407 0.000 0.941 253 T CB 0.077 68.686 68.868 -0.432 0.000 1.026 253 T HN 0.044 nan 8.240 nan 0.000 0.533 254 H N 1.463 120.251 119.070 -0.469 0.000 2.429 254 H HA 0.339 4.858 4.556 -0.062 0.000 0.231 254 H C -2.205 173.018 175.328 -0.176 0.000 1.416 254 H CA -1.797 53.938 56.048 -0.521 0.000 1.443 254 H CB 1.262 30.323 29.762 -1.170 0.000 1.591 254 H HN 0.060 nan 8.280 nan 0.000 0.507 255 P HA -0.118 nan 4.420 nan 0.000 0.226 255 P C 0.730 178.090 177.300 0.100 0.000 1.153 255 P CA 0.962 64.086 63.100 0.039 0.000 0.777 255 P CB 0.646 32.349 31.700 0.006 0.000 0.794 256 E N -1.369 118.933 120.200 0.171 0.000 2.358 256 E HA -0.031 4.281 4.350 -0.062 0.000 0.195 256 E C 0.370 177.110 176.600 0.233 0.000 1.010 256 E CA -0.185 56.338 56.400 0.204 0.000 0.856 256 E CB -0.275 29.578 29.700 0.254 0.000 0.795 256 E HN 0.198 nan 8.360 nan 0.000 0.504 257 F N 1.441 121.486 119.950 0.159 0.000 2.538 257 F HA -0.057 4.433 4.527 -0.063 0.000 0.371 257 F C 1.255 177.057 175.800 0.003 0.000 1.087 257 F CA -0.144 57.939 58.000 0.138 0.000 1.250 257 F CB 0.551 39.678 39.000 0.212 0.000 1.110 257 F HN -0.147 nan 8.300 nan 0.000 0.570 258 I N 3.591 123.789 120.570 -0.619 0.000 2.277 258 I HA 0.157 4.290 4.170 -0.062 0.000 0.243 258 I C 1.446 177.419 176.117 -0.239 0.000 1.094 258 I CA 1.489 62.486 61.300 -0.504 0.000 1.393 258 I CB -1.650 35.800 38.000 -0.917 0.000 1.078 258 I HN 0.760 nan 8.210 nan 0.000 0.417 259 G N 1.626 110.211 108.800 -0.359 0.000 2.270 259 G HA2 0.119 4.042 3.960 -0.062 0.000 0.268 259 G HA3 0.119 4.042 3.960 -0.062 0.000 0.268 259 G C -1.045 173.855 174.900 0.001 0.000 1.312 259 G CA -0.202 44.947 45.100 0.082 0.000 1.050 259 G HN 0.335 nan 8.290 nan 0.000 0.474 260 I N -2.676 117.892 120.570 -0.002 0.000 2.865 260 I HA 0.901 5.034 4.170 -0.062 0.000 0.302 260 I C -0.806 175.213 176.117 -0.164 0.000 1.140 260 I CA -1.212 59.953 61.300 -0.225 0.000 1.021 260 I CB 2.408 40.285 38.000 -0.207 0.000 1.233 260 I HN 0.613 nan 8.210 nan 0.000 0.427 261 K N 3.988 124.213 120.400 -0.291 0.000 2.400 261 K HA 0.657 4.940 4.320 -0.062 0.000 0.246 261 K C -1.405 175.004 176.600 -0.318 0.000 0.995 261 K CA -0.998 55.166 56.287 -0.205 0.000 0.840 261 K CB 2.705 35.157 32.500 -0.080 0.000 1.293 261 K HN 0.420 nan 8.250 nan 0.000 0.445 262 I N 2.504 122.911 120.570 -0.272 0.000 2.433 262 I HA 0.374 4.507 4.170 -0.062 0.000 0.292 262 I C -0.217 175.777 176.117 -0.205 0.000 1.001 262 I CA -0.680 60.439 61.300 -0.301 0.000 1.119 262 I CB 1.357 39.175 38.000 -0.304 0.000 1.289 262 I HN 0.503 nan 8.210 nan 0.000 0.438 263 I N 6.582 127.014 120.570 -0.229 0.000 2.328 263 I HA 0.150 4.283 4.170 -0.062 0.000 0.287 263 I C -0.449 175.663 176.117 -0.007 0.000 1.012 263 I CA -0.865 60.340 61.300 -0.158 0.000 1.195 263 I CB 0.877 38.679 38.000 -0.330 0.000 1.350 263 I HN 0.382 nan 8.210 nan 0.000 0.464 264 Y N 7.723 128.024 120.300 0.002 0.000 2.526 264 Y HA 0.251 4.764 4.550 -0.061 0.000 0.330 264 Y C 0.404 176.280 175.900 -0.041 0.000 1.156 264 Y CA -0.573 57.571 58.100 0.074 0.000 1.419 264 Y CB 0.584 39.177 38.460 0.222 0.000 1.250 264 Y HN 0.618 nan 8.280 nan 0.000 0.540 265 S N 4.773 120.218 115.700 -0.424 0.000 2.568 265 S HA 0.671 5.104 4.470 -0.062 0.000 0.293 265 S C -1.449 172.799 174.600 -0.587 0.000 1.089 265 S CA -0.927 56.885 58.200 -0.647 0.000 0.945 265 S CB 2.605 65.615 63.200 -0.317 0.000 1.077 265 S HN 0.664 nan 8.310 nan 0.000 0.485 266 D N -0.659 119.444 120.400 -0.495 0.000 2.552 266 D HA 0.336 4.939 4.640 -0.062 0.000 0.239 266 D C -1.540 174.720 176.300 -0.068 0.000 1.139 266 D CA -0.396 53.510 54.000 -0.157 0.000 0.914 266 D CB 1.817 42.612 40.800 -0.008 0.000 1.461 266 D HN 0.699 nan 8.370 nan 0.000 0.462 267 H N 1.416 120.463 119.070 -0.038 0.000 2.580 267 H HA 0.178 4.697 4.556 -0.061 0.000 0.322 267 H C 0.911 176.274 175.328 0.059 0.000 1.082 267 H CA 0.023 56.067 56.048 -0.006 0.000 1.383 267 H CB 1.055 30.824 29.762 0.012 0.000 1.450 267 H HN 0.415 nan 8.280 nan 0.000 0.505 268 R N 1.964 122.365 120.500 -0.164 0.000 2.328 268 R HA -0.026 4.277 4.340 -0.062 0.000 0.200 268 R C 0.806 177.276 176.300 0.282 0.000 0.983 268 R CA 0.742 56.926 56.100 0.139 0.000 1.062 268 R CB -0.064 30.276 30.300 0.065 0.000 0.956 268 R HN 0.397 nan 8.270 nan 0.000 0.479 269 S N -0.209 115.707 115.700 0.359 0.000 2.528 269 S HA 0.070 4.503 4.470 -0.062 0.000 0.219 269 S C 0.482 175.305 174.600 0.371 0.000 0.985 269 S CA -0.231 58.161 58.200 0.320 0.000 0.914 269 S CB 0.153 63.550 63.200 0.329 0.000 0.776 269 S HN 0.254 nan 8.310 nan 0.000 0.526 270 K N 2.062 122.704 120.400 0.402 0.000 2.202 270 K HA 0.214 4.496 4.320 -0.062 0.000 0.264 270 K C -0.516 176.278 176.600 0.324 0.000 1.010 270 K CA -0.464 56.004 56.287 0.301 0.000 0.940 270 K CB 0.287 32.914 32.500 0.212 0.000 0.983 270 K HN 0.248 nan 8.250 nan 0.000 0.475 271 D N 1.252 121.770 120.400 0.196 0.000 2.382 271 D HA -0.093 4.510 4.640 -0.062 0.000 0.240 271 D C 1.183 177.561 176.300 0.129 0.000 1.146 271 D CA 0.037 54.101 54.000 0.107 0.000 0.897 271 D CB 1.445 42.290 40.800 0.074 0.000 1.197 271 D HN 0.198 nan 8.370 nan 0.000 0.432 272 V N 2.577 122.528 119.914 0.063 0.000 2.332 272 V HA -0.304 3.779 4.120 -0.062 0.000 0.248 272 V C 2.043 178.182 176.094 0.076 0.000 1.055 272 V CA 2.738 65.125 62.300 0.144 0.000 1.038 272 V CB -0.427 31.417 31.823 0.036 0.000 0.651 272 V HN 0.699 nan 8.190 nan 0.000 0.450 273 A N -0.727 122.118 122.820 0.042 0.000 1.933 273 A HA -0.130 4.152 4.320 -0.062 0.000 0.218 273 A C 2.330 179.934 177.584 0.032 0.000 1.175 273 A CA 2.127 54.181 52.037 0.029 0.000 0.628 273 A CB -0.726 18.287 19.000 0.023 0.000 0.814 273 A HN 0.490 nan 8.150 nan 0.000 0.444 274 V N 0.505 120.448 119.914 0.048 0.000 2.358 274 V HA -0.215 3.867 4.120 -0.062 0.000 0.246 274 V C 2.377 178.492 176.094 0.036 0.000 1.047 274 V CA 1.601 63.932 62.300 0.052 0.000 1.035 274 V CB -0.631 31.236 31.823 0.072 0.000 0.658 274 V HN 0.510 nan 8.190 nan 0.000 0.452 275 I N 0.813 121.388 120.570 0.007 0.000 2.361 275 I HA -0.179 3.954 4.170 -0.062 0.000 0.251 275 I C 2.684 178.747 176.117 -0.089 0.000 1.133 275 I CA 1.753 63.006 61.300 -0.079 0.000 1.413 275 I CB -1.698 36.111 38.000 -0.317 0.000 1.073 275 I HN 0.303 nan 8.210 nan 0.000 0.424 276 A N 0.431 123.225 122.820 -0.043 0.000 1.933 276 A HA -0.251 4.032 4.320 -0.062 0.000 0.218 276 A C 2.377 179.943 177.584 -0.031 0.000 1.175 276 A CA 1.849 53.863 52.037 -0.039 0.000 0.628 276 A CB -0.654 18.341 19.000 -0.008 0.000 0.814 276 A HN 0.511 nan 8.150 nan 0.000 0.444 277 E N -0.176 120.023 120.200 -0.000 0.000 2.110 277 E HA -0.136 4.177 4.350 -0.062 0.000 0.193 277 E C 2.074 178.703 176.600 0.048 0.000 0.988 277 E CA 1.301 57.717 56.400 0.027 0.000 0.804 277 E CB -0.083 29.645 29.700 0.046 0.000 0.745 277 E HN 0.553 nan 8.360 nan 0.000 0.458 278 S N 0.514 116.242 115.700 0.046 0.000 2.383 278 S HA -0.099 4.333 4.470 -0.062 0.000 0.227 278 S C 1.850 176.420 174.600 -0.051 0.000 1.026 278 S CA 0.717 58.993 58.200 0.126 0.000 0.981 278 S CB -0.094 63.181 63.200 0.124 0.000 0.818 278 S HN 0.313 nan 8.310 nan 0.000 0.472 279 I N 1.818 122.218 120.570 -0.283 0.000 2.286 279 I HA -0.123 4.010 4.170 -0.062 0.000 0.248 279 I C 2.376 178.430 176.117 -0.104 0.000 1.115 279 I CA 1.356 62.455 61.300 -0.335 0.000 1.392 279 I CB -0.973 36.870 38.000 -0.260 0.000 1.065 279 I HN 0.287 nan 8.210 nan 0.000 0.418 280 R N -0.146 120.331 120.500 -0.039 0.000 2.075 280 R HA -0.174 4.129 4.340 -0.062 0.000 0.232 280 R C 2.228 178.543 176.300 0.024 0.000 1.126 280 R CA 1.288 57.387 56.100 -0.002 0.000 0.963 280 R CB -0.389 29.915 30.300 0.007 0.000 0.858 280 R HN 0.204 nan 8.270 nan 0.000 0.435 281 M N 1.072 120.706 119.600 0.057 0.000 2.080 281 M HA -0.126 4.316 4.480 -0.062 0.000 0.260 281 M C 2.129 178.461 176.300 0.053 0.000 1.068 281 M CA 1.928 57.263 55.300 0.059 0.000 1.109 281 M CB -0.379 32.282 32.600 0.101 0.000 1.342 281 M HN 0.120 nan 8.290 nan 0.000 0.405 282 A N 0.156 123.068 122.820 0.153 0.000 1.883 282 A HA -0.211 4.072 4.320 -0.062 0.000 0.217 282 A C 2.232 179.875 177.584 0.098 0.000 1.186 282 A CA 2.318 54.480 52.037 0.208 0.000 0.624 282 A CB -0.816 18.348 19.000 0.274 0.000 0.822 282 A HN 0.671 nan 8.150 nan 0.000 0.444 283 M N -0.674 118.952 119.600 0.043 0.000 2.080 283 M HA -0.151 4.292 4.480 -0.062 0.000 0.260 283 M C 2.345 178.663 176.300 0.031 0.000 1.068 283 M CA 1.622 56.936 55.300 0.023 0.000 1.109 283 M CB -0.823 31.777 32.600 0.001 0.000 1.342 283 M HN 0.522 nan 8.290 nan 0.000 0.405 284 G N 0.367 109.186 108.800 0.031 0.000 2.440 284 G HA2 -0.184 3.739 3.960 -0.062 0.000 0.218 284 G HA3 -0.184 3.739 3.960 -0.062 0.000 0.218 284 G C 1.359 176.292 174.900 0.055 0.000 1.154 284 G CA 0.561 45.679 45.100 0.030 0.000 0.767 284 G HN 0.209 nan 8.290 nan 0.000 0.552 285 L N 0.508 121.777 121.223 0.078 0.000 2.141 285 L HA 0.097 4.400 4.340 -0.062 0.000 0.209 285 L C 2.898 179.878 176.870 0.184 0.000 1.094 285 L CA 1.081 56.015 54.840 0.158 0.000 0.763 285 L CB -0.752 41.353 42.059 0.076 0.000 0.908 285 L HN 0.197 nan 8.230 nan 0.000 0.437 286 R N -0.938 119.631 120.500 0.114 0.000 2.092 286 R HA -0.095 4.208 4.340 -0.062 0.000 0.231 286 R C 2.041 178.377 176.300 0.060 0.000 1.119 286 R CA 0.968 57.126 56.100 0.097 0.000 0.970 286 R CB -0.216 30.124 30.300 0.068 0.000 0.864 286 R HN 0.260 nan 8.270 nan 0.000 0.440 287 I N 1.182 121.769 120.570 0.028 0.000 2.179 287 I HA -0.241 3.892 4.170 -0.062 0.000 0.242 287 I C 2.311 178.389 176.117 -0.064 0.000 1.088 287 I CA 1.421 62.713 61.300 -0.013 0.000 1.357 287 I CB -0.830 37.158 38.000 -0.019 0.000 1.051 287 I HN 0.139 nan 8.210 nan 0.000 0.409 288 K N -0.130 120.212 120.400 -0.098 0.000 2.103 288 K HA -0.076 4.207 4.320 -0.062 0.000 0.204 288 K C 0.120 176.374 176.600 -0.577 0.000 1.052 288 K CA 1.016 57.096 56.287 -0.344 0.000 0.945 288 K CB 0.182 32.468 32.500 -0.355 0.000 0.722 288 K HN 0.144 nan 8.250 nan 0.000 0.443 289 F N 0.608 120.560 119.950 0.003 0.000 2.564 289 F HA 0.250 4.740 4.527 -0.062 0.000 0.329 289 F C -1.898 173.906 175.800 0.008 0.000 1.458 289 F CA -1.928 56.075 58.000 0.005 0.000 1.117 289 F CB 1.496 40.499 39.000 0.006 0.000 1.383 289 F HN -0.028 nan 8.300 nan 0.000 0.571 290 P HA -0.100 nan 4.420 nan 0.000 0.226 290 P C 1.486 178.836 177.300 0.084 0.000 1.153 290 P CA 1.247 64.395 63.100 0.080 0.000 0.777 290 P CB 0.365 32.086 31.700 0.034 0.000 0.794 291 T N -1.347 113.266 114.554 0.098 0.000 3.067 291 T HA 0.094 4.407 4.350 -0.062 0.000 0.257 291 T C 1.519 176.268 174.700 0.083 0.000 1.105 291 T CA 0.496 62.644 62.100 0.080 0.000 1.104 291 T CB 0.007 68.919 68.868 0.074 0.000 0.925 291 T HN -0.136 nan 8.240 nan 0.000 0.498 292 V N -0.122 119.856 119.914 0.107 0.000 3.013 292 V HA 0.308 4.391 4.120 -0.062 0.000 0.238 292 V C 0.606 176.703 176.094 0.005 0.000 1.161 292 V CA 0.148 62.477 62.300 0.048 0.000 1.170 292 V CB 0.748 32.586 31.823 0.025 0.000 0.917 292 V HN 0.064 nan 8.190 nan 0.000 0.478 293 V N 1.344 121.292 119.914 0.056 0.000 2.364 293 V HA 0.559 4.642 4.120 -0.062 0.000 0.272 293 V C 1.127 177.258 176.094 0.061 0.000 1.036 293 V CA 0.575 62.900 62.300 0.043 0.000 0.880 293 V CB 0.861 32.739 31.823 0.092 0.000 0.991 293 V HN 0.347 nan 8.190 nan 0.000 0.460 294 A N 3.925 126.756 122.820 0.017 0.000 2.072 294 A HA 0.632 4.915 4.320 -0.062 0.000 0.216 294 A C 1.172 178.903 177.584 0.246 0.000 1.156 294 A CA 1.077 53.151 52.037 0.062 0.000 0.701 294 A CB -0.044 18.875 19.000 -0.135 0.000 0.816 294 A HN 1.344 nan 8.150 nan 0.000 0.458 295 G N -2.186 106.758 108.800 0.239 0.000 2.356 295 G HA2 0.352 4.275 3.960 -0.062 0.000 0.266 295 G HA3 0.352 4.275 3.960 -0.062 0.000 0.266 295 G C -1.245 173.899 174.900 0.406 0.000 1.312 295 G CA -0.220 45.098 45.100 0.363 0.000 0.922 295 G HN 0.678 nan 8.290 nan 0.000 0.480 296 F N 0.737 120.841 119.950 0.257 0.000 2.588 296 F HA 0.729 5.220 4.527 -0.061 0.000 0.314 296 F C -1.342 174.550 175.800 0.153 0.000 1.069 296 F CA -0.489 57.632 58.000 0.202 0.000 0.931 296 F CB 2.593 41.741 39.000 0.247 0.000 1.260 296 F HN 0.700 nan 8.300 nan 0.000 0.465 297 D N 3.198 123.125 120.400 -0.789 0.000 2.602 297 D HA 0.472 5.075 4.640 -0.062 0.000 0.236 297 D C -1.872 173.991 176.300 -0.729 0.000 1.209 297 D CA -0.289 53.425 54.000 -0.477 0.000 0.831 297 D CB 2.224 42.943 40.800 -0.135 0.000 1.478 297 D HN 0.593 nan 8.370 nan 0.000 0.438 298 L N 1.726 122.845 121.223 -0.173 0.000 2.322 298 L HA 0.673 4.975 4.340 -0.062 0.000 0.281 298 L C 0.046 176.828 176.870 -0.147 0.000 1.014 298 L CA -0.961 53.781 54.840 -0.164 0.000 0.815 298 L CB 1.637 43.709 42.059 0.023 0.000 1.247 298 L HN 0.363 nan 8.230 nan 0.000 0.421 299 V N -0.014 119.752 119.914 -0.246 0.000 3.158 299 V HA 1.105 5.188 4.120 -0.062 0.000 0.315 299 V C 0.127 175.975 176.094 -0.410 0.000 1.148 299 V CA -0.084 62.017 62.300 -0.331 0.000 1.042 299 V CB 1.408 33.107 31.823 -0.206 0.000 1.101 299 V HN 0.977 nan 8.190 nan 0.000 0.448 300 G N -0.217 108.383 108.800 -0.333 0.000 2.462 300 G HA2 0.053 3.975 3.960 -0.062 0.000 0.685 300 G HA3 0.053 3.975 3.960 -0.062 0.000 0.685 300 G C -0.917 173.728 174.900 -0.425 0.000 1.295 300 G CA -0.146 44.698 45.100 -0.427 0.000 0.941 300 G HN 1.944 nan 8.290 nan 0.000 0.554 301 H N 0.790 119.347 119.070 -0.854 0.000 3.138 301 H HA 0.265 4.782 4.556 -0.065 0.000 0.275 301 H C 1.529 176.504 175.328 -0.588 0.000 0.997 301 H CA 0.940 56.237 56.048 -1.251 0.000 1.460 301 H CB 0.847 29.862 29.762 -1.245 0.000 1.524 301 H HN 0.699 nan 8.280 nan 0.000 0.532 302 E N 2.748 122.769 120.200 -0.298 0.000 2.152 302 E HA -0.147 4.166 4.350 -0.062 0.000 0.192 302 E C 0.797 177.235 176.600 -0.269 0.000 0.983 302 E CA 0.763 57.047 56.400 -0.194 0.000 0.818 302 E CB 0.379 30.060 29.700 -0.032 0.000 0.758 302 E HN 0.689 nan 8.360 nan 0.000 0.467 303 D N -0.343 119.798 120.400 -0.432 0.000 2.144 303 D HA -0.128 4.475 4.640 -0.062 0.000 0.199 303 D C 1.838 177.890 176.300 -0.413 0.000 0.984 303 D CA 1.868 55.653 54.000 -0.359 0.000 0.834 303 D CB -0.111 40.506 40.800 -0.305 0.000 0.955 303 D HN 0.327 nan 8.370 nan 0.000 0.465 304 T N -3.339 110.856 114.554 -0.599 0.000 3.054 304 T HA 0.387 4.700 4.350 -0.062 0.000 0.255 304 T C 0.982 175.507 174.700 -0.292 0.000 1.035 304 T CA -0.047 61.820 62.100 -0.389 0.000 0.941 304 T CB 0.665 69.327 68.868 -0.344 0.000 1.026 304 T HN 0.035 nan 8.240 nan 0.000 0.533 305 G N -0.052 108.579 108.800 -0.283 0.000 2.642 305 G HA2 0.560 4.483 3.960 -0.062 0.000 0.291 305 G HA3 0.560 4.483 3.960 -0.062 0.000 0.291 305 G C -1.144 173.609 174.900 -0.246 0.000 1.345 305 G CA -1.008 43.952 45.100 -0.234 0.000 1.043 305 G HN 0.490 nan 8.290 nan 0.000 0.528 306 H N -0.590 118.405 119.070 -0.125 0.000 2.707 306 H HA 0.348 4.867 4.556 -0.062 0.000 0.359 306 H C 1.139 176.342 175.328 -0.207 0.000 1.113 306 H CA 0.592 56.484 56.048 -0.259 0.000 1.422 306 H CB 0.953 30.363 29.762 -0.588 0.000 1.443 306 H HN 0.539 nan 8.280 nan 0.000 0.591 307 S N 2.197 117.846 115.700 -0.084 0.000 2.632 307 S HA 0.115 4.548 4.470 -0.062 0.000 0.267 307 S C 1.364 175.920 174.600 -0.072 0.000 1.276 307 S CA -0.863 57.298 58.200 -0.065 0.000 0.998 307 S CB 0.748 63.919 63.200 -0.048 0.000 0.953 307 S HN 0.614 nan 8.310 nan 0.000 0.547 308 L N 0.166 121.352 121.223 -0.063 0.000 2.046 308 L HA -0.110 4.192 4.340 -0.062 0.000 0.208 308 L C 2.716 179.538 176.870 -0.080 0.000 1.077 308 L CA 2.021 56.791 54.840 -0.117 0.000 0.747 308 L CB -1.000 40.855 42.059 -0.339 0.000 0.896 308 L HN 0.912 nan 8.230 nan 0.000 0.432 309 H N 0.670 119.661 119.070 -0.132 0.000 2.319 309 H HA -0.227 4.292 4.556 -0.062 0.000 0.297 309 H C 1.834 177.091 175.328 -0.120 0.000 1.097 309 H CA 2.168 58.150 56.048 -0.109 0.000 1.285 309 H CB -0.011 29.692 29.762 -0.099 0.000 1.368 309 H HN 0.256 nan 8.280 nan 0.000 0.495 310 D N -0.476 119.823 120.400 -0.169 0.000 2.221 310 D HA -0.174 4.428 4.640 -0.062 0.000 0.204 310 D C 0.907 176.985 176.300 -0.369 0.000 0.982 310 D CA 1.088 54.905 54.000 -0.304 0.000 0.857 310 D CB -0.250 40.321 40.800 -0.380 0.000 0.934 310 D HN 0.542 nan 8.370 nan 0.000 0.475 311 Y N 0.369 120.560 120.300 -0.182 0.000 2.493 311 Y HA 0.172 4.684 4.550 -0.063 0.000 0.275 311 Y C 1.868 177.672 175.900 -0.160 0.000 1.183 311 Y CA -0.609 57.392 58.100 -0.164 0.000 1.258 311 Y CB -0.063 38.323 38.460 -0.123 0.000 1.108 311 Y HN -0.162 nan 8.280 nan 0.000 0.521 312 K N 0.521 120.865 120.400 -0.093 0.000 2.074 312 K HA -0.226 4.056 4.320 -0.062 0.000 0.209 312 K C 1.725 178.298 176.600 -0.045 0.000 1.048 312 K CA 1.800 58.021 56.287 -0.110 0.000 0.926 312 K CB 0.220 32.581 32.500 -0.231 0.000 0.713 312 K HN 0.183 nan 8.250 nan 0.000 0.444 313 E N 0.149 120.321 120.200 -0.046 0.000 2.031 313 E HA -0.195 4.118 4.350 -0.062 0.000 0.193 313 E C 2.002 178.606 176.600 0.008 0.000 0.994 313 E CA 1.351 57.739 56.400 -0.020 0.000 0.800 313 E CB -0.390 29.294 29.700 -0.026 0.000 0.752 313 E HN 0.440 nan 8.360 nan 0.000 0.447 314 A N 1.330 124.163 122.820 0.022 0.000 1.877 314 A HA -0.138 4.144 4.320 -0.062 0.000 0.216 314 A C 2.397 179.997 177.584 0.027 0.000 1.186 314 A CA 1.254 53.297 52.037 0.011 0.000 0.620 314 A CB -0.809 18.186 19.000 -0.008 0.000 0.822 314 A HN 0.201 nan 8.150 nan 0.000 0.443 315 L N -0.941 120.308 121.223 0.042 0.000 2.362 315 L HA -0.106 4.197 4.340 -0.062 0.000 0.219 315 L C 2.012 178.996 176.870 0.190 0.000 1.134 315 L CA 0.476 55.376 54.840 0.099 0.000 0.807 315 L CB -0.369 41.678 42.059 -0.021 0.000 0.927 315 L HN 0.333 nan 8.230 nan 0.000 0.447 316 M N -1.080 118.583 119.600 0.106 0.000 2.502 316 M HA 0.056 4.499 4.480 -0.062 0.000 0.243 316 M C 2.076 178.420 176.300 0.075 0.000 1.130 316 M CA 0.657 56.015 55.300 0.098 0.000 1.055 316 M CB -0.368 32.264 32.600 0.053 0.000 1.457 316 M HN 0.176 nan 8.290 nan 0.000 0.488 317 I N 1.230 121.838 120.570 0.063 0.000 2.151 317 I HA -0.272 3.861 4.170 -0.062 0.000 0.243 317 I C -0.533 175.604 176.117 0.033 0.000 1.080 317 I CA 1.880 63.201 61.300 0.036 0.000 1.339 317 I CB -1.661 36.349 38.000 0.017 0.000 1.039 317 I HN 0.166 nan 8.210 nan 0.000 0.409 318 P HA -0.171 nan 4.420 nan 0.000 0.215 318 P C 1.475 178.786 177.300 0.018 0.000 1.153 318 P CA 1.901 65.009 63.100 0.014 0.000 0.853 318 P CB -0.053 31.637 31.700 -0.016 0.000 0.788 319 A N 0.163 123.007 122.820 0.039 0.000 1.877 319 A HA -0.230 4.052 4.320 -0.062 0.000 0.216 319 A C 2.080 179.680 177.584 0.026 0.000 1.186 319 A CA 1.878 53.937 52.037 0.035 0.000 0.620 319 A CB -1.144 17.889 19.000 0.056 0.000 0.822 319 A HN 0.150 nan 8.150 nan 0.000 0.443 320 K N -0.494 119.922 120.400 0.028 0.000 2.209 320 K HA -0.116 4.167 4.320 -0.062 0.000 0.204 320 K C 0.500 177.108 176.600 0.013 0.000 1.048 320 K CA 1.332 57.630 56.287 0.020 0.000 0.940 320 K CB -0.154 32.358 32.500 0.019 0.000 0.729 320 K HN 0.332 nan 8.250 nan 0.000 0.451 321 D N -0.508 119.899 120.400 0.012 0.000 2.328 321 D HA 0.067 4.669 4.640 -0.062 0.000 0.226 321 D C 0.756 177.059 176.300 0.004 0.000 1.066 321 D CA 0.459 54.463 54.000 0.007 0.000 0.861 321 D CB 0.546 41.349 40.800 0.004 0.000 0.912 321 D HN 0.340 nan 8.370 nan 0.000 0.521 322 G N 0.025 108.828 108.800 0.006 0.000 2.153 322 G HA2 -0.260 3.663 3.960 -0.062 0.000 0.252 322 G HA3 -0.260 3.663 3.960 -0.062 0.000 0.252 322 G C 0.227 175.126 174.900 -0.002 0.000 0.994 322 G CA 0.460 45.562 45.100 0.003 0.000 0.698 322 G HN 0.298 nan 8.290 nan 0.000 0.521 323 V N -0.361 119.549 119.914 -0.006 0.000 2.715 323 V HA 0.596 4.679 4.120 -0.062 0.000 0.310 323 V C 0.427 176.502 176.094 -0.032 0.000 1.054 323 V CA -0.980 61.309 62.300 -0.017 0.000 0.928 323 V CB 2.037 33.849 31.823 -0.018 0.000 1.007 323 V HN 0.344 nan 8.190 nan 0.000 0.437 324 K N 3.286 123.660 120.400 -0.043 0.000 2.267 324 K HA 0.490 4.772 4.320 -0.062 0.000 0.282 324 K C -1.034 175.492 176.600 -0.123 0.000 1.078 324 K CA -0.492 55.750 56.287 -0.075 0.000 0.903 324 K CB 0.694 33.161 32.500 -0.056 0.000 1.111 324 K HN 0.541 nan 8.250 nan 0.000 0.475 325 L N 7.617 128.706 121.223 -0.224 0.000 2.262 325 L HA 0.473 4.776 4.340 -0.062 0.000 0.288 325 L C -2.528 173.994 176.870 -0.579 0.000 1.035 325 L CA -2.126 52.516 54.840 -0.330 0.000 0.820 325 L CB 0.866 42.723 42.059 -0.337 0.000 1.204 325 L HN 0.539 nan 8.230 nan 0.000 0.424 326 P HA 0.170 nan 4.420 nan 0.000 0.268 326 P C -1.618 175.375 177.300 -0.512 0.000 1.205 326 P CA 0.328 63.198 63.100 -0.384 0.000 0.771 326 P CB 0.268 31.887 31.700 -0.133 0.000 0.858 327 Y N 1.317 121.303 120.300 -0.524 0.000 2.509 327 Y HA 0.528 5.041 4.550 -0.062 0.000 0.341 327 Y C 0.144 175.404 175.900 -1.066 0.000 1.038 327 Y CA -0.620 57.058 58.100 -0.703 0.000 1.089 327 Y CB 1.203 39.145 38.460 -0.863 0.000 1.241 327 Y HN 0.255 nan 8.280 nan 0.000 0.468 328 F N 2.033 121.818 119.950 -0.275 0.000 2.566 328 F HA 0.347 4.836 4.527 -0.064 0.000 0.347 328 F C -1.105 174.647 175.800 -0.080 0.000 1.515 328 F CA -0.834 57.086 58.000 -0.134 0.000 1.103 328 F CB -0.071 38.870 39.000 -0.098 0.000 1.385 328 F HN 0.217 nan 8.300 nan 0.000 0.560 329 F N 0.251 120.316 119.950 0.192 0.000 2.543 329 F HA 0.151 4.640 4.527 -0.064 0.000 0.375 329 F C 1.189 177.129 175.800 0.234 0.000 1.075 329 F CA -0.504 57.605 58.000 0.181 0.000 1.225 329 F CB -0.177 38.885 39.000 0.103 0.000 1.099 329 F HN 0.196 nan 8.300 nan 0.000 0.561 330 H N 1.935 121.226 119.070 0.368 0.000 3.125 330 H HA 0.381 4.899 4.556 -0.062 0.000 0.310 330 H C -0.050 175.461 175.328 0.304 0.000 0.980 330 H CA 0.681 56.958 56.048 0.382 0.000 1.422 330 H CB 0.088 30.075 29.762 0.374 0.000 1.432 330 H HN 0.715 nan 8.280 nan 0.000 0.577 331 A N 1.733 124.770 122.820 0.362 0.000 2.555 331 A HA 0.535 4.818 4.320 -0.062 0.000 0.297 331 A C 0.770 178.485 177.584 0.218 0.000 1.060 331 A CA -0.302 51.878 52.037 0.238 0.000 0.710 331 A CB 0.816 19.925 19.000 0.182 0.000 1.282 331 A HN 1.157 nan 8.150 nan 0.000 0.399 332 G N 0.761 109.661 108.800 0.167 0.000 2.160 332 G HA2 -0.218 3.704 3.960 -0.062 0.000 0.251 332 G HA3 -0.218 3.704 3.960 -0.062 0.000 0.251 332 G C 0.179 175.209 174.900 0.217 0.000 1.008 332 G CA 0.706 45.912 45.100 0.176 0.000 0.724 332 G HN 1.102 nan 8.290 nan 0.000 0.514 333 E N 0.751 121.051 120.200 0.168 0.000 1.999 333 E HA 0.419 4.732 4.350 -0.062 0.000 0.296 333 E C 0.138 176.709 176.600 -0.048 0.000 1.187 333 E CA 0.612 57.029 56.400 0.029 0.000 1.229 333 E CB -0.113 29.561 29.700 -0.043 0.000 1.131 333 E HN 0.255 nan 8.360 nan 0.000 0.478 334 T N 1.296 115.814 114.554 -0.060 0.000 2.977 334 T HA 0.078 4.391 4.350 -0.062 0.000 0.345 334 T C -0.310 174.363 174.700 -0.045 0.000 1.562 334 T CA -0.739 61.334 62.100 -0.045 0.000 1.090 334 T CB 1.370 70.312 68.868 0.123 0.000 1.383 334 T HN 0.148 nan 8.240 nan 0.000 0.484 335 D N 1.311 121.589 120.400 -0.204 0.000 2.333 335 D HA 0.110 4.713 4.640 -0.062 0.000 0.208 335 D C 0.276 176.460 176.300 -0.192 0.000 0.984 335 D CA 0.399 54.273 54.000 -0.211 0.000 0.873 335 D CB 0.238 40.782 40.800 -0.427 0.000 0.935 335 D HN 0.500 nan 8.370 nan 0.000 0.521 336 W N 1.594 122.918 121.300 0.040 0.000 2.126 336 W HA 0.254 4.893 4.660 -0.036 0.000 0.346 336 W C 0.902 177.457 176.519 0.060 0.000 1.279 336 W CA -0.469 56.896 57.345 0.033 0.000 1.259 336 W CB 0.661 30.124 29.460 0.005 0.000 1.133 336 W HN -0.297 nan 8.180 nan 0.000 0.592 337 Q N 0.706 120.700 119.800 0.324 0.000 2.331 337 Q HA 0.438 4.741 4.340 -0.062 0.000 0.272 337 Q C 0.416 176.514 176.000 0.164 0.000 1.062 337 Q CA 0.089 56.010 55.803 0.197 0.000 0.806 337 Q CB 1.838 30.629 28.738 0.088 0.000 1.312 337 Q HN 0.866 nan 8.270 nan 0.000 0.431 338 G N 1.960 110.859 108.800 0.166 0.000 2.148 338 G HA2 -0.287 3.636 3.960 -0.062 0.000 0.254 338 G HA3 -0.287 3.636 3.960 -0.062 0.000 0.254 338 G C 0.044 174.990 174.900 0.077 0.000 0.981 338 G CA 0.671 45.843 45.100 0.120 0.000 0.670 338 G HN 0.877 nan 8.290 nan 0.000 0.528 339 T N -2.912 111.692 114.554 0.084 0.000 2.922 339 T HA 0.705 5.018 4.350 -0.062 0.000 0.281 339 T C 1.827 176.516 174.700 -0.020 0.000 1.005 339 T CA 0.818 62.917 62.100 -0.001 0.000 0.982 339 T CB 1.381 70.224 68.868 -0.042 0.000 1.158 339 T HN 1.063 nan 8.240 nan 0.000 0.566 340 S N 0.106 115.763 115.700 -0.071 0.000 2.442 340 S HA -0.090 4.343 4.470 -0.062 0.000 0.236 340 S C 1.887 176.454 174.600 -0.055 0.000 1.007 340 S CA 0.850 59.002 58.200 -0.080 0.000 0.965 340 S CB -1.068 62.070 63.200 -0.103 0.000 0.773 340 S HN 0.658 nan 8.310 nan 0.000 0.504 341 I N 3.478 124.028 120.570 -0.034 0.000 2.163 341 I HA -0.159 3.974 4.170 -0.062 0.000 0.240 341 I C 2.503 178.641 176.117 0.035 0.000 1.081 341 I CA 1.631 62.932 61.300 0.001 0.000 1.353 341 I CB -0.515 37.508 38.000 0.037 0.000 1.054 341 I HN 0.374 nan 8.210 nan 0.000 0.407 342 D N 1.132 121.578 120.400 0.078 0.000 2.312 342 D HA -0.167 4.436 4.640 -0.062 0.000 0.211 342 D C 1.977 178.234 176.300 -0.073 0.000 0.964 342 D CA 0.662 54.709 54.000 0.080 0.000 0.877 342 D CB -0.473 40.465 40.800 0.230 0.000 0.924 342 D HN 0.333 nan 8.370 nan 0.000 0.515 343 R N 0.247 120.700 120.500 -0.080 0.000 2.285 343 R HA 0.011 4.313 4.340 -0.062 0.000 0.213 343 R C 1.476 177.712 176.300 -0.108 0.000 1.068 343 R CA 0.241 56.257 56.100 -0.139 0.000 1.004 343 R CB -0.173 30.062 30.300 -0.108 0.000 0.873 343 R HN 0.172 nan 8.270 nan 0.000 0.467 344 N N 0.898 119.559 118.700 -0.065 0.000 2.348 344 N HA -0.150 4.553 4.740 -0.062 0.000 0.185 344 N C 1.609 177.096 175.510 -0.039 0.000 1.019 344 N CA 1.093 54.111 53.050 -0.054 0.000 0.880 344 N CB -0.028 38.447 38.487 -0.020 0.000 0.965 344 N HN 0.328 nan 8.380 nan 0.000 0.437 345 I N 0.141 120.688 120.570 -0.038 0.000 2.233 345 I HA -0.208 3.925 4.170 -0.062 0.000 0.243 345 I C 2.242 178.348 176.117 -0.019 0.000 1.093 345 I CA 0.473 61.773 61.300 0.000 0.000 1.380 345 I CB -0.243 37.754 38.000 -0.005 0.000 1.067 345 I HN 0.045 nan 8.210 nan 0.000 0.413 346 L N 1.083 122.251 121.223 -0.092 0.000 2.012 346 L HA -0.253 4.050 4.340 -0.062 0.000 0.210 346 L C 1.935 178.764 176.870 -0.069 0.000 1.073 346 L CA 2.087 56.868 54.840 -0.099 0.000 0.748 346 L CB -0.796 41.176 42.059 -0.145 0.000 0.891 346 L HN 0.173 nan 8.230 nan 0.000 0.431 347 D N -0.181 120.179 120.400 -0.066 0.000 2.144 347 D HA -0.098 4.505 4.640 -0.062 0.000 0.200 347 D C 2.222 178.493 176.300 -0.048 0.000 0.978 347 D CA 1.368 55.333 54.000 -0.060 0.000 0.833 347 D CB -0.142 40.613 40.800 -0.074 0.000 0.961 347 D HN 0.523 nan 8.370 nan 0.000 0.470 348 A N 1.025 123.829 122.820 -0.027 0.000 1.883 348 A HA -0.180 4.102 4.320 -0.062 0.000 0.217 348 A C 2.092 179.800 177.584 0.206 0.000 1.186 348 A CA 1.059 53.175 52.037 0.131 0.000 0.624 348 A CB -0.655 18.479 19.000 0.223 0.000 0.822 348 A HN 0.155 nan 8.150 nan 0.000 0.444 349 L N -0.902 120.405 121.223 0.140 0.000 2.083 349 L HA -0.106 4.197 4.340 -0.062 0.000 0.209 349 L C 2.533 179.497 176.870 0.156 0.000 1.083 349 L CA 1.576 56.522 54.840 0.176 0.000 0.752 349 L CB -0.989 41.175 42.059 0.174 0.000 0.899 349 L HN 0.334 nan 8.230 nan 0.000 0.433 350 M N -1.229 118.409 119.600 0.062 0.000 2.279 350 M HA -0.122 4.320 4.480 -0.062 0.000 0.264 350 M C 1.845 178.214 176.300 0.114 0.000 1.062 350 M CA 1.209 56.539 55.300 0.051 0.000 1.099 350 M CB -0.918 31.680 32.600 -0.004 0.000 1.394 350 M HN 0.160 nan 8.290 nan 0.000 0.426 351 L N 0.760 122.079 121.223 0.160 0.000 2.645 351 L HA 0.051 4.354 4.340 -0.062 0.000 0.234 351 L C -0.044 177.023 176.870 0.329 0.000 1.165 351 L CA -0.236 54.760 54.840 0.261 0.000 0.944 351 L CB -0.601 41.633 42.059 0.293 0.000 1.149 351 L HN 0.376 nan 8.230 nan 0.000 0.446 352 N N -0.690 118.147 118.700 0.228 0.000 2.735 352 N HA -0.186 4.517 4.740 -0.062 0.000 0.248 352 N C 0.485 176.065 175.510 0.117 0.000 1.083 352 N CA 1.150 54.297 53.050 0.162 0.000 0.703 352 N CB -1.935 36.618 38.487 0.110 0.000 1.005 352 N HN 0.286 nan 8.380 nan 0.000 0.550 353 T N -0.652 114.002 114.554 0.167 0.000 2.937 353 T HA 0.087 4.400 4.350 -0.062 0.000 0.316 353 T C 1.561 176.204 174.700 -0.094 0.000 1.079 353 T CA 0.990 63.115 62.100 0.042 0.000 1.131 353 T CB 0.555 69.534 68.868 0.185 0.000 1.000 353 T HN 0.331 nan 8.240 nan 0.000 0.549 354 T N 5.519 119.874 114.554 -0.332 0.000 2.894 354 T HA 0.161 4.474 4.350 -0.062 0.000 0.258 354 T C 0.823 175.476 174.700 -0.079 0.000 1.043 354 T CA 0.833 62.776 62.100 -0.262 0.000 1.141 354 T CB 0.102 68.673 68.868 -0.496 0.000 0.873 354 T HN 0.498 nan 8.240 nan 0.000 0.449 355 R N -0.151 120.331 120.500 -0.030 0.000 2.808 355 R HA 0.626 4.928 4.340 -0.062 0.000 0.272 355 R C -1.414 174.949 176.300 0.104 0.000 0.995 355 R CA -0.776 55.368 56.100 0.074 0.000 0.917 355 R CB 1.966 32.376 30.300 0.183 0.000 1.217 355 R HN 0.111 nan 8.270 nan 0.000 0.471 356 I N 0.971 121.602 120.570 0.101 0.000 2.339 356 I HA 0.262 4.395 4.170 -0.062 0.000 0.290 356 I C 0.763 176.951 176.117 0.117 0.000 0.994 356 I CA -0.435 60.950 61.300 0.141 0.000 1.191 356 I CB 1.834 39.917 38.000 0.139 0.000 1.343 356 I HN 0.665 nan 8.210 nan 0.000 0.458 357 G N 4.641 113.519 108.800 0.131 0.000 2.354 357 G HA2 0.251 4.174 3.960 -0.062 0.000 0.266 357 G HA3 0.251 4.174 3.960 -0.062 0.000 0.266 357 G C 0.465 175.375 174.900 0.018 0.000 1.242 357 G CA 0.252 45.349 45.100 -0.004 0.000 0.923 357 G HN 0.950 nan 8.290 nan 0.000 0.476 358 H N 2.152 121.204 119.070 -0.030 0.000 4.803 358 H HA -0.310 4.207 4.556 -0.064 0.000 0.060 358 H C 2.166 177.574 175.328 0.135 0.000 0.602 358 H CA 2.205 58.295 56.048 0.070 0.000 0.950 358 H CB -1.499 28.345 29.762 0.137 0.000 0.516 358 H HN 1.931 nan 8.280 nan 0.000 0.809 359 G N 1.535 110.507 108.800 0.286 0.000 2.321 359 G HA2 -0.345 3.578 3.960 -0.062 0.000 0.287 359 G HA3 -0.345 3.578 3.960 -0.062 0.000 0.287 359 G C 0.719 175.747 174.900 0.213 0.000 1.018 359 G CA 1.212 46.436 45.100 0.206 0.000 0.855 359 G HN 0.580 nan 8.290 nan 0.000 0.507 360 F N 0.833 120.860 119.950 0.128 0.000 2.120 360 F HA -0.001 4.490 4.527 -0.060 0.000 0.300 360 F C 2.448 178.265 175.800 0.028 0.000 1.095 360 F CA 2.503 60.542 58.000 0.064 0.000 1.249 360 F CB -0.139 38.871 39.000 0.016 0.000 0.995 360 F HN 0.357 nan 8.300 nan 0.000 0.480 361 A N 0.193 123.171 122.820 0.263 0.000 2.238 361 A HA 0.050 4.332 4.320 -0.062 0.000 0.208 361 A C 2.165 179.846 177.584 0.162 0.000 1.177 361 A CA 0.329 52.484 52.037 0.198 0.000 0.804 361 A CB -0.954 18.213 19.000 0.278 0.000 0.823 361 A HN 0.549 nan 8.150 nan 0.000 0.482 362 L N 0.487 121.764 121.223 0.090 0.000 2.042 362 L HA -0.201 4.102 4.340 -0.062 0.000 0.210 362 L C 2.830 179.715 176.870 0.025 0.000 1.076 362 L CA 2.249 57.131 54.840 0.070 0.000 0.749 362 L CB -0.407 41.642 42.059 -0.017 0.000 0.893 362 L HN 0.637 nan 8.230 nan 0.000 0.432 363 S N -1.117 114.543 115.700 -0.066 0.000 2.500 363 S HA -0.191 4.241 4.470 -0.062 0.000 0.239 363 S C 1.592 176.142 174.600 -0.083 0.000 0.989 363 S CA 0.828 58.972 58.200 -0.093 0.000 0.951 363 S CB -0.310 62.810 63.200 -0.132 0.000 0.759 363 S HN 0.469 nan 8.310 nan 0.000 0.523 364 K N 0.084 120.434 120.400 -0.083 0.000 2.404 364 K HA 0.144 4.427 4.320 -0.062 0.000 0.194 364 K C -0.500 175.869 176.600 -0.385 0.000 1.023 364 K CA 0.195 56.361 56.287 -0.203 0.000 1.094 364 K CB 0.109 32.480 32.500 -0.216 0.000 0.841 364 K HN 0.563 nan 8.250 nan 0.000 0.523 365 H N 0.342 119.403 119.070 -0.015 0.000 2.423 365 H HA 0.110 4.630 4.556 -0.061 0.000 0.237 365 H C -1.928 173.402 175.328 0.004 0.000 1.391 365 H CA -1.754 54.294 56.048 0.000 0.000 1.453 365 H CB 1.033 30.802 29.762 0.012 0.000 1.484 365 H HN -0.018 nan 8.280 nan 0.000 0.505 366 P HA -0.154 nan 4.420 nan 0.000 0.218 366 P C 1.420 178.766 177.300 0.077 0.000 1.149 366 P CA 1.073 64.198 63.100 0.042 0.000 0.817 366 P CB 0.439 32.140 31.700 0.002 0.000 0.785 367 A N 0.015 122.890 122.820 0.092 0.000 1.898 367 A HA -0.087 4.196 4.320 -0.062 0.000 0.216 367 A C 2.426 180.100 177.584 0.150 0.000 1.181 367 A CA 1.608 53.709 52.037 0.107 0.000 0.620 367 A CB -1.576 17.471 19.000 0.080 0.000 0.819 367 A HN 0.050 nan 8.150 nan 0.000 0.442 368 V N 0.345 120.343 119.914 0.139 0.000 2.343 368 V HA -0.251 3.832 4.120 -0.062 0.000 0.247 368 V C 2.649 178.874 176.094 0.219 0.000 1.051 368 V CA 2.216 64.602 62.300 0.144 0.000 1.036 368 V CB -0.860 31.006 31.823 0.072 0.000 0.654 368 V HN 0.684 nan 8.190 nan 0.000 0.451 369 R N 0.113 120.722 120.500 0.182 0.000 2.083 369 R HA -0.188 4.115 4.340 -0.062 0.000 0.237 369 R C 2.329 178.815 176.300 0.309 0.000 1.137 369 R CA 2.270 58.486 56.100 0.194 0.000 0.951 369 R CB -0.618 29.723 30.300 0.068 0.000 0.851 369 R HN 0.521 nan 8.270 nan 0.000 0.434 370 T N 0.253 114.943 114.554 0.227 0.000 2.720 370 T HA -0.210 4.103 4.350 -0.062 0.000 0.268 370 T C 1.427 176.331 174.700 0.339 0.000 1.037 370 T CA 1.681 63.925 62.100 0.241 0.000 1.144 370 T CB -0.510 68.445 68.868 0.145 0.000 0.864 370 T HN 0.394 nan 8.240 nan 0.000 0.444 371 Y N 2.309 122.720 120.300 0.186 0.000 2.097 371 Y HA -0.235 4.276 4.550 -0.064 0.000 0.282 371 Y C 2.846 178.846 175.900 0.166 0.000 1.152 371 Y CA 1.883 60.076 58.100 0.155 0.000 1.136 371 Y CB -0.406 38.120 38.460 0.109 0.000 0.975 371 Y HN 0.305 nan 8.280 nan 0.000 0.498 372 S N -1.062 114.843 115.700 0.343 0.000 2.399 372 S HA -0.281 4.152 4.470 -0.062 0.000 0.231 372 S C 1.850 176.528 174.600 0.131 0.000 1.022 372 S CA 1.110 59.451 58.200 0.234 0.000 0.983 372 S CB -1.348 62.036 63.200 0.308 0.000 0.803 372 S HN 0.714 nan 8.310 nan 0.000 0.480 373 W N 2.437 123.750 121.300 0.021 0.000 2.358 373 W HA 0.056 4.679 4.660 -0.062 0.000 0.303 373 W C 2.245 178.700 176.519 -0.107 0.000 1.208 373 W CA 1.513 58.786 57.345 -0.118 0.000 1.274 373 W CB -0.134 29.305 29.460 -0.034 0.000 1.138 373 W HN 0.199 nan 8.180 nan 0.000 0.515 374 K N -0.180 120.273 120.400 0.088 0.000 2.097 374 K HA -0.127 4.155 4.320 -0.062 0.000 0.205 374 K C 1.677 178.118 176.600 -0.265 0.000 1.050 374 K CA 1.175 57.388 56.287 -0.123 0.000 0.938 374 K CB -0.192 32.306 32.500 -0.004 0.000 0.718 374 K HN -0.064 nan 8.250 nan 0.000 0.442 375 K N 1.065 121.297 120.400 -0.281 0.000 2.505 375 K HA -0.044 4.238 4.320 -0.062 0.000 0.192 375 K C -0.285 176.205 176.600 -0.184 0.000 1.025 375 K CA 0.284 56.425 56.287 -0.244 0.000 1.086 375 K CB -0.023 32.319 32.500 -0.264 0.000 0.840 375 K HN 0.094 nan 8.250 nan 0.000 0.514 376 D N 1.205 121.459 120.400 -0.242 0.000 2.686 376 D HA -0.176 4.426 4.640 -0.062 0.000 0.235 376 D C -0.932 175.287 176.300 -0.135 0.000 1.160 376 D CA 0.408 54.284 54.000 -0.207 0.000 0.645 376 D CB -0.737 39.983 40.800 -0.134 0.000 1.039 376 D HN 0.107 nan 8.370 nan 0.000 0.423 377 I N 1.607 122.093 120.570 -0.140 0.000 2.312 377 I HA 0.333 4.466 4.170 -0.062 0.000 0.290 377 I C -1.795 174.219 176.117 -0.172 0.000 1.008 377 I CA -1.961 59.270 61.300 -0.117 0.000 1.226 377 I CB 0.836 38.834 38.000 -0.003 0.000 1.371 377 I HN -0.013 nan 8.210 nan 0.000 0.468 378 P HA 0.419 nan 4.420 nan 0.000 0.282 378 P C -0.439 176.800 177.300 -0.101 0.000 1.259 378 P CA -0.518 62.361 63.100 -0.369 0.000 0.826 378 P CB 1.619 32.804 31.700 -0.857 0.000 1.064 379 I N -1.932 118.639 120.570 0.001 0.000 2.499 379 I HA 0.481 4.614 4.170 -0.062 0.000 0.296 379 I C -0.239 175.869 176.117 -0.015 0.000 0.992 379 I CA -0.827 60.490 61.300 0.030 0.000 1.297 379 I CB 1.026 39.068 38.000 0.069 0.000 1.410 379 I HN 0.189 nan 8.210 nan 0.000 0.507 380 E N 4.753 124.934 120.200 -0.033 0.000 2.081 380 E HA 0.377 4.689 4.350 -0.062 0.000 0.276 380 E C -0.862 175.624 176.600 -0.189 0.000 0.950 380 E CA -0.682 55.667 56.400 -0.085 0.000 0.776 380 E CB 2.216 31.894 29.700 -0.038 0.000 1.094 380 E HN 0.556 nan 8.360 nan 0.000 0.402 381 V N 3.091 122.930 119.914 -0.126 0.000 2.427 381 V HA 0.362 4.445 4.120 -0.062 0.000 0.286 381 V C -0.841 175.186 176.094 -0.112 0.000 1.034 381 V CA -0.397 61.844 62.300 -0.099 0.000 0.893 381 V CB 0.935 32.719 31.823 -0.065 0.000 0.982 381 V HN 0.837 nan 8.190 nan 0.000 0.452 382 C N 9.030 128.302 119.300 -0.047 0.000 2.816 382 C HA 0.455 4.877 4.460 -0.062 0.000 0.255 382 C C -0.980 174.048 174.990 0.064 0.000 1.141 382 C CA -0.668 58.358 59.018 0.012 0.000 1.554 382 C CB 0.601 28.350 27.740 0.016 0.000 1.778 382 C HN 0.858 nan 8.230 nan 0.000 0.429 383 P HA -0.070 nan 4.420 nan 0.000 0.217 383 P C 1.443 178.691 177.300 -0.087 0.000 1.151 383 P CA 1.412 64.486 63.100 -0.043 0.000 0.828 383 P CB 0.465 32.084 31.700 -0.135 0.000 0.788 384 I N -0.177 120.281 120.570 -0.187 0.000 2.252 384 I HA -0.192 3.941 4.170 -0.062 0.000 0.245 384 I C 2.815 178.549 176.117 -0.639 0.000 1.102 384 I CA 1.355 62.397 61.300 -0.431 0.000 1.385 384 I CB -0.800 36.829 38.000 -0.619 0.000 1.064 384 I HN 0.020 nan 8.210 nan 0.000 0.414 385 S N 1.315 116.720 115.700 -0.492 0.000 2.359 385 S HA -0.282 4.151 4.470 -0.062 0.000 0.223 385 S C 1.740 176.089 174.600 -0.419 0.000 1.039 385 S CA 2.454 60.325 58.200 -0.548 0.000 1.042 385 S CB -0.641 62.619 63.200 0.100 0.000 0.915 385 S HN 0.511 nan 8.310 nan 0.000 0.439 386 N N 0.310 118.902 118.700 -0.180 0.000 2.149 386 N HA -0.176 4.527 4.740 -0.062 0.000 0.188 386 N C 2.102 177.466 175.510 -0.243 0.000 1.019 386 N CA 1.326 54.275 53.050 -0.168 0.000 0.857 386 N CB -0.200 38.346 38.487 0.098 0.000 0.997 386 N HN 0.575 nan 8.380 nan 0.000 0.426 387 Q N 0.902 120.539 119.800 -0.271 0.000 2.020 387 Q HA -0.076 4.227 4.340 -0.062 0.000 0.198 387 Q C 2.057 177.761 176.000 -0.494 0.000 0.974 387 Q CA 1.073 56.674 55.803 -0.336 0.000 0.829 387 Q CB 0.155 28.689 28.738 -0.341 0.000 0.894 387 Q HN 0.159 nan 8.270 nan 0.000 0.433 388 V N 1.280 120.791 119.914 -0.671 0.000 2.392 388 V HA -0.247 3.836 4.120 -0.062 0.000 0.249 388 V C 1.995 177.804 176.094 -0.475 0.000 1.059 388 V CA 1.428 63.324 62.300 -0.674 0.000 1.051 388 V CB -0.377 30.933 31.823 -0.856 0.000 0.658 388 V HN 0.391 nan 8.190 nan 0.000 0.455 389 L N -0.536 120.387 121.223 -0.501 0.000 2.627 389 L HA 0.178 4.481 4.340 -0.062 0.000 0.232 389 L C 0.960 177.690 176.870 -0.234 0.000 1.150 389 L CA 0.195 54.787 54.840 -0.412 0.000 0.917 389 L CB -0.557 41.222 42.059 -0.467 0.000 1.104 389 L HN 0.346 nan 8.230 nan 0.000 0.445 390 K N -1.730 118.536 120.400 -0.225 0.000 3.291 390 K HA -0.199 4.083 4.320 -0.062 0.000 0.290 390 K C 0.818 177.313 176.600 -0.175 0.000 1.235 390 K CA 0.025 56.225 56.287 -0.144 0.000 0.848 390 K CB -1.325 31.138 32.500 -0.061 0.000 1.295 390 K HN 0.099 nan 8.250 nan 0.000 0.497 391 L N -0.171 120.889 121.223 -0.271 0.000 2.217 391 L HA 0.109 4.412 4.340 -0.062 0.000 0.211 391 L C 0.859 177.589 176.870 -0.232 0.000 1.107 391 L CA 1.268 55.859 54.840 -0.416 0.000 0.783 391 L CB 0.310 41.847 42.059 -0.869 0.000 0.919 391 L HN 0.273 nan 8.230 nan 0.000 0.442 392 V N -2.236 117.604 119.914 -0.122 0.000 3.000 392 V HA 0.282 4.365 4.120 -0.062 0.000 0.300 392 V C 0.651 176.727 176.094 -0.029 0.000 1.251 392 V CA 0.186 62.481 62.300 -0.009 0.000 0.972 392 V CB 2.165 34.049 31.823 0.102 0.000 1.065 392 V HN 0.032 nan 8.190 nan 0.000 0.431 393 S N 3.358 119.053 115.700 -0.008 0.000 2.387 393 S HA 0.086 4.519 4.470 -0.062 0.000 0.221 393 S C 0.571 175.176 174.600 0.009 0.000 1.041 393 S CA 1.155 59.351 58.200 -0.006 0.000 0.959 393 S CB -0.056 63.153 63.200 0.015 0.000 0.843 393 S HN 0.878 nan 8.310 nan 0.000 0.488 394 D N 0.922 121.343 120.400 0.036 0.000 2.329 394 D HA 0.263 4.866 4.640 -0.062 0.000 0.232 394 D C 0.825 177.172 176.300 0.078 0.000 1.088 394 D CA -0.280 53.758 54.000 0.062 0.000 0.835 394 D CB 1.091 41.934 40.800 0.073 0.000 1.078 394 D HN 0.248 nan 8.370 nan 0.000 0.495 395 L N 3.491 124.763 121.223 0.082 0.000 2.456 395 L HA -0.012 4.291 4.340 -0.062 0.000 0.224 395 L C 2.326 179.273 176.870 0.127 0.000 1.148 395 L CA 0.493 55.402 54.840 0.116 0.000 0.825 395 L CB -0.064 42.038 42.059 0.072 0.000 0.937 395 L HN 0.300 nan 8.230 nan 0.000 0.450 396 R N 0.139 120.718 120.500 0.132 0.000 2.193 396 R HA -0.138 4.165 4.340 -0.062 0.000 0.229 396 R C 1.264 177.612 176.300 0.079 0.000 1.110 396 R CA 1.353 57.527 56.100 0.122 0.000 0.988 396 R CB -0.388 29.998 30.300 0.142 0.000 0.871 396 R HN 0.519 nan 8.270 nan 0.000 0.458 397 N N -0.245 118.500 118.700 0.075 0.000 2.322 397 N HA -0.049 4.653 4.740 -0.062 0.000 0.194 397 N C -0.131 175.395 175.510 0.025 0.000 1.126 397 N CA -0.210 52.862 53.050 0.037 0.000 0.845 397 N CB 0.184 38.684 38.487 0.022 0.000 0.976 397 N HN 0.150 nan 8.380 nan 0.000 0.475 398 H N 2.585 121.641 119.070 -0.023 0.000 2.964 398 H HA 0.012 4.548 4.556 -0.034 0.000 0.328 398 H C -1.408 173.816 175.328 -0.174 0.000 1.030 398 H CA -1.001 55.008 56.048 -0.066 0.000 1.445 398 H CB 1.231 30.981 29.762 -0.019 0.000 1.449 398 H HN 0.153 nan 8.280 nan 0.000 0.581 399 P HA -0.130 nan 4.420 nan 0.000 0.225 399 P C 1.485 178.724 177.300 -0.100 0.000 1.148 399 P CA 0.467 63.386 63.100 -0.302 0.000 0.779 399 P CB 0.352 31.678 31.700 -0.623 0.000 0.780 400 V N 0.594 120.592 119.914 0.139 0.000 2.913 400 V HA -0.198 3.884 4.120 -0.062 0.000 0.260 400 V C 2.771 178.865 176.094 0.000 0.000 1.098 400 V CA 1.588 63.920 62.300 0.053 0.000 1.121 400 V CB -1.524 30.313 31.823 0.023 0.000 0.714 400 V HN 0.116 nan 8.190 nan 0.000 0.487 401 A N 0.316 123.144 122.820 0.013 0.000 1.873 401 A HA -0.293 3.990 4.320 -0.062 0.000 0.218 401 A C 2.428 180.000 177.584 -0.020 0.000 1.193 401 A CA 2.778 54.810 52.037 -0.008 0.000 0.629 401 A CB -1.110 17.890 19.000 -0.000 0.000 0.826 401 A HN 0.487 nan 8.150 nan 0.000 0.447 402 T N 0.131 114.664 114.554 -0.035 0.000 2.759 402 T HA -0.121 4.191 4.350 -0.062 0.000 0.269 402 T C 1.694 176.373 174.700 -0.034 0.000 1.042 402 T CA 1.517 63.591 62.100 -0.043 0.000 1.140 402 T CB -0.279 68.551 68.868 -0.063 0.000 0.864 402 T HN 0.199 nan 8.240 nan 0.000 0.455 403 L N 0.543 121.743 121.223 -0.038 0.000 2.072 403 L HA 0.160 4.462 4.340 -0.062 0.000 0.205 403 L C 2.419 179.322 176.870 0.055 0.000 1.079 403 L CA 1.452 56.286 54.840 -0.011 0.000 0.752 403 L CB -1.052 40.968 42.059 -0.064 0.000 0.906 403 L HN 0.320 nan 8.230 nan 0.000 0.436 404 M N -1.156 118.462 119.600 0.029 0.000 2.149 404 M HA -0.199 4.244 4.480 -0.062 0.000 0.261 404 M C 2.199 178.521 176.300 0.036 0.000 1.064 404 M CA 1.800 57.123 55.300 0.038 0.000 1.102 404 M CB -0.457 32.151 32.600 0.014 0.000 1.369 404 M HN 0.283 nan 8.290 nan 0.000 0.408 405 A N -0.135 122.695 122.820 0.016 0.000 2.121 405 A HA -0.100 4.183 4.320 -0.062 0.000 0.218 405 A C 1.973 179.563 177.584 0.009 0.000 1.154 405 A CA 1.813 53.853 52.037 0.006 0.000 0.679 405 A CB -0.846 18.147 19.000 -0.011 0.000 0.795 405 A HN 0.594 nan 8.150 nan 0.000 0.458 406 T N -5.048 109.520 114.554 0.023 0.000 3.129 406 T HA 0.433 4.746 4.350 -0.062 0.000 0.267 406 T C 1.118 175.865 174.700 0.078 0.000 1.018 406 T CA 0.859 62.970 62.100 0.018 0.000 0.903 406 T CB 0.002 68.854 68.868 -0.027 0.000 1.067 406 T HN 1.590 nan 8.240 nan 0.000 0.549 407 G N 1.729 110.590 108.800 0.103 0.000 2.249 407 G HA2 -0.301 3.622 3.960 -0.062 0.000 0.273 407 G HA3 -0.301 3.622 3.960 -0.062 0.000 0.273 407 G C -0.085 174.940 174.900 0.209 0.000 1.036 407 G CA 0.302 45.484 45.100 0.138 0.000 0.824 407 G HN 0.974 nan 8.290 nan 0.000 0.504 408 H N 1.395 120.550 119.070 0.142 0.000 2.972 408 H HA 0.357 4.880 4.556 -0.054 0.000 0.343 408 H C -1.509 173.905 175.328 0.143 0.000 1.054 408 H CA 0.077 56.248 56.048 0.206 0.000 1.412 408 H CB 0.792 30.630 29.762 0.127 0.000 1.385 408 H HN 0.197 nan 8.280 nan 0.000 0.600 409 P HA -0.009 nan 4.420 nan 0.000 0.263 409 P C -0.816 176.453 177.300 -0.051 0.000 1.195 409 P CA 0.488 63.516 63.100 -0.120 0.000 0.762 409 P CB 0.149 31.657 31.700 -0.319 0.000 0.799 410 M N 2.213 121.806 119.600 -0.010 0.000 2.643 410 M HA 0.617 5.059 4.480 -0.062 0.000 0.276 410 M C -1.467 174.843 176.300 0.017 0.000 1.200 410 M CA -1.202 54.093 55.300 -0.009 0.000 0.863 410 M CB 2.277 34.904 32.600 0.044 0.000 1.711 410 M HN 0.073 nan 8.290 nan 0.000 0.492 411 V N -0.060 119.852 119.914 -0.003 0.000 2.914 411 V HA 0.780 4.863 4.120 -0.062 0.000 0.314 411 V C -1.040 175.028 176.094 -0.044 0.000 1.084 411 V CA -0.771 61.539 62.300 0.017 0.000 0.963 411 V CB 2.162 34.034 31.823 0.082 0.000 1.025 411 V HN 0.830 nan 8.190 nan 0.000 0.432 412 I N 2.630 123.149 120.570 -0.085 0.000 2.392 412 I HA 0.763 4.896 4.170 -0.062 0.000 0.295 412 I C 0.367 176.507 176.117 0.038 0.000 0.985 412 I CA 0.239 61.448 61.300 -0.151 0.000 1.221 412 I CB 1.163 38.835 38.000 -0.548 0.000 1.366 412 I HN 0.982 nan 8.210 nan 0.000 0.467 413 S N 2.370 118.103 115.700 0.056 0.000 2.794 413 S HA 0.562 4.995 4.470 -0.062 0.000 0.299 413 S C 0.504 175.221 174.600 0.195 0.000 1.179 413 S CA 0.089 58.394 58.200 0.175 0.000 0.838 413 S CB 1.703 65.005 63.200 0.171 0.000 1.206 413 S HN 0.674 nan 8.310 nan 0.000 0.523 414 S N 0.411 116.287 115.700 0.293 0.000 2.526 414 S HA 0.269 4.701 4.470 -0.062 0.000 0.220 414 S C 0.616 175.454 174.600 0.396 0.000 1.017 414 S CA 0.946 59.340 58.200 0.323 0.000 0.930 414 S CB -0.077 63.339 63.200 0.362 0.000 0.856 414 S HN 0.797 nan 8.310 nan 0.000 0.497 415 D N 1.858 122.517 120.400 0.431 0.000 4.493 415 D HA -0.194 4.408 4.640 -0.062 0.000 0.184 415 D C -1.009 175.629 176.300 0.565 0.000 0.799 415 D CA 2.204 56.568 54.000 0.606 0.000 1.795 415 D CB -1.520 39.652 40.800 0.621 0.000 1.062 415 D HN 0.423 nan 8.370 nan 0.000 0.445 416 D N 0.097 120.753 120.400 0.427 0.000 2.772 416 D HA 0.235 4.837 4.640 -0.062 0.000 0.326 416 D C -1.857 174.307 176.300 -0.226 0.000 1.207 416 D CA -0.701 53.397 54.000 0.163 0.000 0.777 416 D CB 1.511 42.450 40.800 0.232 0.000 1.169 416 D HN 0.226 nan 8.370 nan 0.000 0.506 417 P HA -0.180 nan 4.420 nan 0.000 0.216 417 P C 1.417 178.685 177.300 -0.053 0.000 1.150 417 P CA 0.867 64.001 63.100 0.056 0.000 0.837 417 P CB 0.471 32.273 31.700 0.170 0.000 0.786 418 A N -0.612 122.190 122.820 -0.029 0.000 1.978 418 A HA -0.166 4.117 4.320 -0.062 0.000 0.220 418 A C 2.207 179.759 177.584 -0.055 0.000 1.170 418 A CA 2.027 54.063 52.037 -0.002 0.000 0.636 418 A CB -1.401 17.627 19.000 0.048 0.000 0.810 418 A HN 0.124 nan 8.150 nan 0.000 0.448 419 M N -1.669 117.787 119.600 -0.239 0.000 2.557 419 M HA 0.103 4.545 4.480 -0.062 0.000 0.259 419 M C 0.464 176.789 176.300 0.042 0.000 1.086 419 M CA 0.947 56.140 55.300 -0.177 0.000 1.096 419 M CB -0.013 32.487 32.600 -0.167 0.000 1.424 419 M HN 0.438 nan 8.290 nan 0.000 0.488 420 F N -1.468 118.620 119.950 0.230 0.000 2.682 420 F HA 0.495 4.991 4.527 -0.052 0.000 0.308 420 F C 1.673 177.723 175.800 0.415 0.000 1.093 420 F CA -0.312 57.920 58.000 0.387 0.000 1.244 420 F CB -0.623 38.527 39.000 0.250 0.000 1.052 420 F HN 0.165 nan 8.300 nan 0.000 0.573 421 G N 0.578 109.575 108.800 0.327 0.000 2.136 421 G HA2 -0.035 3.888 3.960 -0.062 0.000 0.242 421 G HA3 -0.035 3.888 3.960 -0.062 0.000 0.242 421 G C 0.339 175.337 174.900 0.163 0.000 0.989 421 G CA 0.051 45.271 45.100 0.200 0.000 0.682 421 G HN 0.683 nan 8.290 nan 0.000 0.522 422 A N -0.652 122.266 122.820 0.164 0.000 2.247 422 A HA 0.927 5.210 4.320 -0.062 0.000 0.313 422 A C 0.303 177.912 177.584 0.042 0.000 1.109 422 A CA 0.147 52.132 52.037 -0.088 0.000 0.890 422 A CB 1.257 20.216 19.000 -0.067 0.000 1.239 422 A HN 0.718 nan 8.150 nan 0.000 0.506 423 K N -0.781 119.723 120.400 0.172 0.000 2.535 423 K HA 0.498 4.781 4.320 -0.062 0.000 0.251 423 K C 0.338 176.950 176.600 0.019 0.000 0.942 423 K CA 0.249 56.608 56.287 0.119 0.000 0.798 423 K CB 1.484 34.096 32.500 0.186 0.000 1.267 423 K HN 2.001 nan 8.250 nan 0.000 0.434 424 G N 2.320 110.839 108.800 -0.468 0.000 2.596 424 G HA2 -0.315 3.608 3.960 -0.062 0.000 0.295 424 G HA3 -0.315 3.608 3.960 -0.062 0.000 0.295 424 G C -0.034 174.710 174.900 -0.260 0.000 1.240 424 G CA 0.275 44.779 45.100 -0.993 0.000 0.985 424 G HN 0.450 nan 8.290 nan 0.000 0.555 425 L N 0.628 121.825 121.223 -0.044 0.000 2.672 425 L HA 0.335 4.638 4.340 -0.062 0.000 0.236 425 L C 2.846 179.896 176.870 0.300 0.000 1.092 425 L CA 1.995 56.981 54.840 0.243 0.000 0.887 425 L CB 0.174 42.418 42.059 0.309 0.000 1.168 425 L HN 0.551 nan 8.230 nan 0.000 0.502 426 S N -1.023 114.757 115.700 0.133 0.000 2.399 426 S HA -0.163 4.270 4.470 -0.062 0.000 0.231 426 S C 1.835 176.665 174.600 0.384 0.000 1.022 426 S CA 1.201 59.456 58.200 0.091 0.000 0.983 426 S CB -0.328 62.692 63.200 -0.300 0.000 0.803 426 S HN 0.405 nan 8.310 nan 0.000 0.480 427 Y N 2.113 122.707 120.300 0.490 0.000 2.200 427 Y HA -0.083 4.429 4.550 -0.064 0.000 0.290 427 Y C 2.448 178.536 175.900 0.313 0.000 1.137 427 Y CA 0.944 59.308 58.100 0.439 0.000 1.163 427 Y CB -0.354 38.270 38.460 0.274 0.000 0.988 427 Y HN 0.245 nan 8.280 nan 0.000 0.518 428 D N -0.435 120.201 120.400 0.394 0.000 2.117 428 D HA -0.177 4.426 4.640 -0.062 0.000 0.197 428 D C 1.927 178.370 176.300 0.239 0.000 0.987 428 D CA 1.360 55.503 54.000 0.238 0.000 0.829 428 D CB -0.377 40.534 40.800 0.185 0.000 0.961 428 D HN 0.271 nan 8.370 nan 0.000 0.460 429 F N 0.576 120.643 119.950 0.195 0.000 2.126 429 F HA -0.222 4.272 4.527 -0.055 0.000 0.299 429 F C 2.377 178.327 175.800 0.249 0.000 1.096 429 F CA 0.995 59.099 58.000 0.172 0.000 1.255 429 F CB -0.679 38.385 39.000 0.108 0.000 0.997 429 F HN 0.005 nan 8.300 nan 0.000 0.479 430 Y N 1.194 121.728 120.300 0.389 0.000 2.128 430 Y HA -0.241 4.272 4.550 -0.062 0.000 0.284 430 Y C 2.354 178.400 175.900 0.243 0.000 1.154 430 Y CA 1.850 60.166 58.100 0.360 0.000 1.149 430 Y CB -0.373 38.326 38.460 0.397 0.000 0.976 430 Y HN -0.006 nan 8.280 nan 0.000 0.505 431 E N -0.337 120.058 120.200 0.324 0.000 2.077 431 E HA -0.166 4.147 4.350 -0.062 0.000 0.193 431 E C 2.444 179.039 176.600 -0.008 0.000 0.989 431 E CA 1.481 57.957 56.400 0.126 0.000 0.800 431 E CB -0.633 29.136 29.700 0.115 0.000 0.746 431 E HN 0.440 nan 8.360 nan 0.000 0.452 432 V N 1.087 121.003 119.914 0.004 0.000 2.307 432 V HA -0.223 3.860 4.120 -0.062 0.000 0.245 432 V C 2.167 178.281 176.094 0.033 0.000 1.045 432 V CA 1.727 64.000 62.300 -0.045 0.000 1.024 432 V CB -0.552 31.193 31.823 -0.130 0.000 0.651 432 V HN 0.135 nan 8.190 nan 0.000 0.449 433 F N -0.430 119.479 119.950 -0.068 0.000 2.186 433 F HA -0.109 4.382 4.527 -0.061 0.000 0.299 433 F C 2.220 177.973 175.800 -0.078 0.000 1.090 433 F CA 1.577 59.557 58.000 -0.034 0.000 1.307 433 F CB -0.026 39.001 39.000 0.044 0.000 1.019 433 F HN 0.034 nan 8.300 nan 0.000 0.489 434 M N -0.957 118.496 119.600 -0.244 0.000 2.429 434 M HA 0.210 4.653 4.480 -0.062 0.000 0.265 434 M C 2.410 178.672 176.300 -0.063 0.000 1.120 434 M CA 1.255 56.377 55.300 -0.297 0.000 1.173 434 M CB -1.723 30.533 32.600 -0.573 0.000 1.343 434 M HN 0.191 nan 8.290 nan 0.000 0.464 435 G N 0.259 109.009 108.800 -0.084 0.000 2.447 435 G HA2 0.049 3.972 3.960 -0.062 0.000 0.211 435 G HA3 0.049 3.972 3.960 -0.062 0.000 0.211 435 G C 1.589 176.514 174.900 0.042 0.000 1.184 435 G CA 0.077 45.203 45.100 0.045 0.000 0.813 435 G HN 0.334 nan 8.290 nan 0.000 0.540 436 I N 0.944 121.503 120.570 -0.017 0.000 2.400 436 I HA 0.092 4.225 4.170 -0.062 0.000 0.248 436 I C 2.821 178.922 176.117 -0.026 0.000 1.109 436 I CA 0.908 62.193 61.300 -0.024 0.000 1.425 436 I CB -0.128 37.812 38.000 -0.099 0.000 1.094 436 I HN 0.234 nan 8.210 nan 0.000 0.425 437 G N 0.471 109.246 108.800 -0.041 0.000 2.813 437 G HA2 0.349 4.272 3.960 -0.062 0.000 0.209 437 G HA3 0.349 4.272 3.960 -0.062 0.000 0.209 437 G C 0.917 175.780 174.900 -0.062 0.000 1.150 437 G CA 0.521 45.598 45.100 -0.039 0.000 0.785 437 G HN 0.578 nan 8.290 nan 0.000 0.535 438 G N -0.524 108.234 108.800 -0.071 0.000 2.782 438 G HA2 -0.273 3.650 3.960 -0.062 0.000 0.228 438 G HA3 -0.273 3.650 3.960 -0.062 0.000 0.228 438 G C 0.810 175.630 174.900 -0.133 0.000 1.372 438 G CA 0.140 45.194 45.100 -0.076 0.000 0.862 438 G HN 0.374 nan 8.290 nan 0.000 0.547 439 M N -0.510 119.021 119.600 -0.114 0.000 2.279 439 M HA -0.006 4.437 4.480 -0.062 0.000 0.264 439 M C 2.269 178.498 176.300 -0.118 0.000 1.062 439 M CA 1.947 57.172 55.300 -0.126 0.000 1.099 439 M CB -0.212 32.332 32.600 -0.093 0.000 1.394 439 M HN 0.420 nan 8.290 nan 0.000 0.426 440 K N 0.583 120.933 120.400 -0.083 0.000 2.432 440 K HA 0.194 4.477 4.320 -0.062 0.000 0.196 440 K C 0.501 177.082 176.600 -0.032 0.000 1.038 440 K CA 0.489 56.748 56.287 -0.045 0.000 0.986 440 K CB -0.714 31.772 32.500 -0.023 0.000 0.782 440 K HN 0.364 nan 8.250 nan 0.000 0.485 441 A N 3.199 125.970 122.820 -0.083 0.000 2.520 441 A HA 0.135 4.418 4.320 -0.062 0.000 0.245 441 A C 0.184 177.824 177.584 0.092 0.000 1.072 441 A CA 0.022 52.055 52.037 -0.007 0.000 0.761 441 A CB -0.033 18.937 19.000 -0.050 0.000 1.004 441 A HN 0.364 nan 8.150 nan 0.000 0.499 442 D N 1.051 121.658 120.400 0.346 0.000 2.837 442 D HA 0.232 4.834 4.640 -0.062 0.000 0.294 442 D C 0.636 177.210 176.300 0.456 0.000 1.158 442 D CA -0.709 53.549 54.000 0.429 0.000 1.073 442 D CB -0.040 40.894 40.800 0.223 0.000 1.419 442 D HN 0.227 nan 8.370 nan 0.000 0.584 443 L N 0.212 121.632 121.223 0.327 0.000 2.129 443 L HA -0.042 4.261 4.340 -0.062 0.000 0.212 443 L C 2.345 179.406 176.870 0.320 0.000 1.087 443 L CA 1.794 56.818 54.840 0.307 0.000 0.757 443 L CB -0.447 41.780 42.059 0.280 0.000 0.896 443 L HN 0.388 nan 8.230 nan 0.000 0.434 444 R N -1.630 119.017 120.500 0.246 0.000 2.075 444 R HA -0.111 4.192 4.340 -0.062 0.000 0.232 444 R C 2.047 178.443 176.300 0.161 0.000 1.126 444 R CA 1.706 57.915 56.100 0.181 0.000 0.963 444 R CB -0.868 29.512 30.300 0.134 0.000 0.858 444 R HN 0.384 nan 8.270 nan 0.000 0.435 445 T N 1.929 116.602 114.554 0.199 0.000 2.635 445 T HA -0.172 4.141 4.350 -0.062 0.000 0.267 445 T C 1.896 176.714 174.700 0.195 0.000 1.040 445 T CA 1.440 63.659 62.100 0.197 0.000 1.156 445 T CB -0.274 68.759 68.868 0.275 0.000 0.863 445 T HN 0.133 nan 8.240 nan 0.000 0.430 446 L N 0.464 121.830 121.223 0.238 0.000 2.017 446 L HA -0.076 4.227 4.340 -0.062 0.000 0.208 446 L C 2.762 179.769 176.870 0.228 0.000 1.073 446 L CA 1.410 56.407 54.840 0.261 0.000 0.745 446 L CB -0.522 41.659 42.059 0.203 0.000 0.894 446 L HN 0.188 nan 8.230 nan 0.000 0.432 447 K N -0.016 120.471 120.400 0.145 0.000 2.057 447 K HA -0.270 4.013 4.320 -0.062 0.000 0.207 447 K C 2.259 178.753 176.600 -0.177 0.000 1.049 447 K CA 1.625 57.793 56.287 -0.199 0.000 0.931 447 K CB 0.022 32.348 32.500 -0.290 0.000 0.714 447 K HN 0.085 nan 8.250 nan 0.000 0.440 448 Q N 0.933 120.694 119.800 -0.065 0.000 2.096 448 Q HA -0.111 4.192 4.340 -0.062 0.000 0.204 448 Q C 1.924 177.877 176.000 -0.078 0.000 0.982 448 Q CA 1.561 57.315 55.803 -0.082 0.000 0.850 448 Q CB -0.133 28.599 28.738 -0.011 0.000 0.901 448 Q HN 0.366 nan 8.270 nan 0.000 0.422 449 L N -0.573 120.657 121.223 0.011 0.000 2.056 449 L HA -0.108 4.195 4.340 -0.062 0.000 0.207 449 L C 2.375 179.272 176.870 0.046 0.000 1.078 449 L CA 0.941 55.808 54.840 0.045 0.000 0.749 449 L CB -0.709 41.387 42.059 0.062 0.000 0.901 449 L HN 0.293 nan 8.230 nan 0.000 0.433 450 A N -0.020 122.816 122.820 0.026 0.000 1.858 450 A HA -0.240 4.042 4.320 -0.062 0.000 0.216 450 A C 2.323 179.560 177.584 -0.578 0.000 1.190 450 A CA 1.850 53.787 52.037 -0.167 0.000 0.617 450 A CB -0.506 18.439 19.000 -0.092 0.000 0.827 450 A HN 0.319 nan 8.150 nan 0.000 0.443 451 M N -0.521 118.649 119.600 -0.716 0.000 2.117 451 M HA -0.164 4.279 4.480 -0.062 0.000 0.262 451 M C 1.833 177.816 176.300 -0.528 0.000 1.065 451 M CA 1.416 56.225 55.300 -0.818 0.000 1.114 451 M CB -0.664 31.516 32.600 -0.700 0.000 1.361 451 M HN 0.385 nan 8.290 nan 0.000 0.408 452 N N 0.701 119.210 118.700 -0.319 0.000 2.137 452 N HA -0.152 4.551 4.740 -0.062 0.000 0.190 452 N C 1.813 177.251 175.510 -0.121 0.000 1.017 452 N CA 2.001 54.941 53.050 -0.184 0.000 0.859 452 N CB -0.572 37.959 38.487 0.072 0.000 1.002 452 N HN 0.445 nan 8.380 nan 0.000 0.428 453 S N -0.417 115.204 115.700 -0.132 0.000 2.481 453 S HA 0.082 4.515 4.470 -0.062 0.000 0.231 453 S C 1.923 176.426 174.600 -0.162 0.000 0.996 453 S CA 0.248 58.418 58.200 -0.049 0.000 0.942 453 S CB -0.270 62.943 63.200 0.022 0.000 0.768 453 S HN 0.264 nan 8.310 nan 0.000 0.520 454 I N 1.267 121.582 120.570 -0.425 0.000 2.339 454 I HA -0.001 4.132 4.170 -0.062 0.000 0.245 454 I C 2.710 178.606 176.117 -0.368 0.000 1.096 454 I CA 0.910 61.877 61.300 -0.555 0.000 1.408 454 I CB -0.324 37.118 38.000 -0.929 0.000 1.092 454 I HN 0.258 nan 8.210 nan 0.000 0.423 455 K N 1.018 121.156 120.400 -0.436 0.000 2.074 455 K HA -0.227 4.055 4.320 -0.062 0.000 0.209 455 K C 1.714 178.065 176.600 -0.415 0.000 1.048 455 K CA 2.010 57.999 56.287 -0.498 0.000 0.926 455 K CB -0.123 31.930 32.500 -0.745 0.000 0.713 455 K HN 0.252 nan 8.250 nan 0.000 0.444 456 Y N 0.883 121.129 120.300 -0.090 0.000 2.466 456 Y HA 0.101 4.615 4.550 -0.060 0.000 0.272 456 Y C 1.076 176.996 175.900 0.032 0.000 1.169 456 Y CA -0.095 57.990 58.100 -0.024 0.000 1.285 456 Y CB -0.036 38.417 38.460 -0.013 0.000 1.078 456 Y HN 0.065 nan 8.280 nan 0.000 0.523 457 S N -0.460 115.309 115.700 0.114 0.000 2.606 457 S HA 0.033 4.466 4.470 -0.062 0.000 0.257 457 S C 1.332 176.007 174.600 0.126 0.000 1.327 457 S CA 0.122 58.413 58.200 0.152 0.000 0.984 457 S CB 0.849 64.124 63.200 0.125 0.000 0.941 457 S HN 0.370 nan 8.310 nan 0.000 0.576 458 T N -1.178 113.461 114.554 0.142 0.000 3.163 458 T HA 0.333 4.646 4.350 -0.062 0.000 0.252 458 T C 0.466 175.200 174.700 0.057 0.000 1.056 458 T CA -0.462 61.714 62.100 0.127 0.000 0.947 458 T CB -0.822 68.137 68.868 0.153 0.000 1.016 458 T HN 0.469 nan 8.240 nan 0.000 0.554 459 L N 1.495 122.708 121.223 -0.015 0.000 2.473 459 L HA 0.353 4.655 4.340 -0.062 0.000 0.268 459 L C 0.791 177.636 176.870 -0.042 0.000 1.215 459 L CA -0.885 53.911 54.840 -0.074 0.000 0.823 459 L CB 0.386 42.326 42.059 -0.198 0.000 1.099 459 L HN 0.172 nan 8.230 nan 0.000 0.483 460 L N 1.876 123.076 121.223 -0.038 0.000 2.506 460 L HA -0.038 4.265 4.340 -0.062 0.000 0.281 460 L C 1.555 178.399 176.870 -0.043 0.000 1.228 460 L CA -0.264 54.557 54.840 -0.031 0.000 0.850 460 L CB 0.202 42.246 42.059 -0.025 0.000 1.110 460 L HN 0.668 nan 8.230 nan 0.000 0.496 461 E N 1.044 121.220 120.200 -0.041 0.000 2.118 461 E HA -0.195 4.118 4.350 -0.062 0.000 0.195 461 E C 2.133 178.706 176.600 -0.044 0.000 0.992 461 E CA 1.664 58.034 56.400 -0.051 0.000 0.804 461 E CB -0.146 29.524 29.700 -0.049 0.000 0.741 461 E HN 0.828 nan 8.360 nan 0.000 0.458 462 S N 0.541 116.220 115.700 -0.034 0.000 2.402 462 S HA -0.120 4.313 4.470 -0.062 0.000 0.229 462 S C 1.816 176.402 174.600 -0.024 0.000 1.021 462 S CA 0.962 59.146 58.200 -0.026 0.000 0.974 462 S CB -0.156 63.031 63.200 -0.020 0.000 0.800 462 S HN 0.250 nan 8.310 nan 0.000 0.484 463 E N 1.436 121.616 120.200 -0.034 0.000 2.107 463 E HA -0.030 4.283 4.350 -0.062 0.000 0.191 463 E C 2.184 178.775 176.600 -0.014 0.000 0.982 463 E CA 0.939 57.314 56.400 -0.041 0.000 0.809 463 E CB -0.096 29.559 29.700 -0.076 0.000 0.756 463 E HN 0.579 nan 8.360 nan 0.000 0.459 464 K N 0.750 121.131 120.400 -0.031 0.000 2.057 464 K HA -0.110 4.172 4.320 -0.062 0.000 0.207 464 K C 1.936 178.522 176.600 -0.024 0.000 1.049 464 K CA 1.088 57.353 56.287 -0.036 0.000 0.931 464 K CB -0.085 32.350 32.500 -0.108 0.000 0.714 464 K HN 0.009 nan 8.250 nan 0.000 0.440 465 N N 0.470 119.154 118.700 -0.028 0.000 2.061 465 N HA -0.151 4.552 4.740 -0.062 0.000 0.193 465 N C 1.788 177.318 175.510 0.033 0.000 1.030 465 N CA 1.847 54.891 53.050 -0.011 0.000 0.856 465 N CB -0.754 37.723 38.487 -0.016 0.000 1.023 465 N HN 0.169 nan 8.380 nan 0.000 0.424 466 T N 1.078 115.658 114.554 0.044 0.000 2.777 466 T HA -0.087 4.226 4.350 -0.062 0.000 0.266 466 T C 1.629 176.418 174.700 0.148 0.000 1.040 466 T CA 0.549 62.689 62.100 0.066 0.000 1.141 466 T CB -0.402 68.482 68.868 0.027 0.000 0.868 466 T HN 0.118 nan 8.240 nan 0.000 0.444 467 F N 1.950 121.867 119.950 -0.055 0.000 2.069 467 F HA -0.066 4.424 4.527 -0.062 0.000 0.298 467 F C 2.281 178.100 175.800 0.031 0.000 1.113 467 F CA 1.049 59.020 58.000 -0.049 0.000 1.214 467 F CB -0.965 37.942 39.000 -0.154 0.000 0.978 467 F HN 0.056 nan 8.300 nan 0.000 0.474 468 M N 0.853 120.537 119.600 0.140 0.000 2.144 468 M HA -0.228 4.214 4.480 -0.062 0.000 0.260 468 M C 2.011 178.446 176.300 0.227 0.000 1.067 468 M CA 1.822 57.171 55.300 0.080 0.000 1.095 468 M CB -0.666 31.910 32.600 -0.040 0.000 1.365 468 M HN 0.265 nan 8.290 nan 0.000 0.406 469 E N -0.442 119.859 120.200 0.169 0.000 2.051 469 E HA -0.183 4.130 4.350 -0.062 0.000 0.192 469 E C 2.043 178.741 176.600 0.163 0.000 0.991 469 E CA 1.732 58.216 56.400 0.141 0.000 0.799 469 E CB -0.333 29.422 29.700 0.092 0.000 0.748 469 E HN 0.562 nan 8.360 nan 0.000 0.449 470 I N 0.041 120.735 120.570 0.206 0.000 2.179 470 I HA -0.242 3.891 4.170 -0.062 0.000 0.242 470 I C 2.361 178.630 176.117 0.253 0.000 1.088 470 I CA 1.129 62.552 61.300 0.206 0.000 1.357 470 I CB -0.292 37.836 38.000 0.213 0.000 1.051 470 I HN 0.281 nan 8.210 nan 0.000 0.409 471 W N 2.541 123.943 121.300 0.169 0.000 2.355 471 W HA -0.300 4.323 4.660 -0.062 0.000 0.309 471 W C 2.577 179.167 176.519 0.118 0.000 1.206 471 W CA 1.956 59.375 57.345 0.124 0.000 1.284 471 W CB -0.116 29.345 29.460 0.002 0.000 1.145 471 W HN -0.113 nan 8.180 nan 0.000 0.502 472 K N 1.035 121.491 120.400 0.094 0.000 2.103 472 K HA -0.200 4.083 4.320 -0.062 0.000 0.207 472 K C 1.973 178.502 176.600 -0.118 0.000 1.048 472 K CA 2.035 58.243 56.287 -0.133 0.000 0.930 472 K CB -0.414 32.145 32.500 0.099 0.000 0.716 472 K HN 0.115 nan 8.250 nan 0.000 0.444 473 K N -0.126 120.252 120.400 -0.035 0.000 2.057 473 K HA -0.086 4.196 4.320 -0.062 0.000 0.207 473 K C 2.261 178.822 176.600 -0.065 0.000 1.049 473 K CA 1.488 57.759 56.287 -0.026 0.000 0.931 473 K CB -0.107 32.400 32.500 0.012 0.000 0.714 473 K HN 0.137 nan 8.250 nan 0.000 0.440 474 R N -0.085 120.356 120.500 -0.098 0.000 2.115 474 R HA -0.121 4.181 4.340 -0.062 0.000 0.230 474 R C 2.121 178.323 176.300 -0.164 0.000 1.111 474 R CA 1.006 57.038 56.100 -0.114 0.000 0.976 474 R CB -0.227 30.021 30.300 -0.087 0.000 0.870 474 R HN 0.481 nan 8.270 nan 0.000 0.445 475 W N 2.671 123.637 121.300 -0.558 0.000 2.354 475 W HA -0.213 4.409 4.660 -0.064 0.000 0.315 475 W C 0.839 177.252 176.519 -0.176 0.000 1.206 475 W CA 1.529 58.559 57.345 -0.526 0.000 1.290 475 W CB -0.223 28.561 29.460 -1.127 0.000 1.152 475 W HN 0.067 nan 8.180 nan 0.000 0.489 476 D N 0.377 120.716 120.400 -0.102 0.000 2.133 476 D HA -0.261 4.342 4.640 -0.062 0.000 0.195 476 D C 2.003 178.205 176.300 -0.163 0.000 0.997 476 D CA 2.135 56.063 54.000 -0.120 0.000 0.840 476 D CB -0.601 40.178 40.800 -0.035 0.000 0.947 476 D HN 0.273 nan 8.370 nan 0.000 0.452 477 K N -0.124 120.204 120.400 -0.120 0.000 2.097 477 K HA -0.169 4.114 4.320 -0.062 0.000 0.206 477 K C 2.163 178.682 176.600 -0.136 0.000 1.049 477 K CA 0.761 56.983 56.287 -0.108 0.000 0.933 477 K CB -0.293 32.167 32.500 -0.067 0.000 0.717 477 K HN 0.120 nan 8.250 nan 0.000 0.442 478 F N 1.750 121.506 119.950 -0.324 0.000 2.113 478 F HA -0.159 4.331 4.527 -0.062 0.000 0.297 478 F C 1.762 177.304 175.800 -0.431 0.000 1.103 478 F CA 1.072 58.843 58.000 -0.380 0.000 1.248 478 F CB -0.175 38.544 39.000 -0.468 0.000 0.999 478 F HN -0.068 nan 8.300 nan 0.000 0.475 479 I N 1.316 121.427 120.570 -0.766 0.000 2.208 479 I HA -0.291 3.842 4.170 -0.062 0.000 0.245 479 I C 2.781 178.609 176.117 -0.481 0.000 1.097 479 I CA 1.543 62.392 61.300 -0.751 0.000 1.363 479 I CB -2.148 35.520 38.000 -0.552 0.000 1.051 479 I HN 0.321 nan 8.210 nan 0.000 0.413 480 A N 0.458 123.080 122.820 -0.331 0.000 1.902 480 A HA -0.211 4.072 4.320 -0.062 0.000 0.217 480 A C 2.020 179.463 177.584 -0.234 0.000 1.181 480 A CA 1.860 53.761 52.037 -0.226 0.000 0.623 480 A CB -0.535 18.372 19.000 -0.154 0.000 0.818 480 A HN 0.366 nan 8.150 nan 0.000 0.443 481 D N -0.159 120.078 120.400 -0.272 0.000 2.084 481 D HA -0.106 4.497 4.640 -0.062 0.000 0.194 481 D C 2.161 178.297 176.300 -0.273 0.000 0.990 481 D CA 1.630 55.489 54.000 -0.234 0.000 0.826 481 D CB -0.571 40.109 40.800 -0.200 0.000 0.971 481 D HN 0.200 nan 8.370 nan 0.000 0.453 482 V N 1.668 121.320 119.914 -0.437 0.000 2.332 482 V HA -0.252 3.831 4.120 -0.062 0.000 0.248 482 V C 2.544 178.475 176.094 -0.271 0.000 1.055 482 V CA 1.918 63.974 62.300 -0.407 0.000 1.038 482 V CB -0.850 30.582 31.823 -0.652 0.000 0.651 482 V HN 0.184 nan 8.190 nan 0.000 0.450 483 A N -0.783 121.875 122.820 -0.269 0.000 1.930 483 A HA -0.069 4.214 4.320 -0.062 0.000 0.217 483 A C 1.625 179.132 177.584 -0.130 0.000 1.175 483 A CA 1.732 53.663 52.037 -0.177 0.000 0.627 483 A CB -0.498 18.402 19.000 -0.165 0.000 0.815 483 A HN 0.547 nan 8.150 nan 0.000 0.443 484 T N 0.000 114.473 114.554 -0.135 0.000 3.816 484 T HA 0.000 4.313 4.350 -0.062 0.000 0.228 484 T CA 0.000 62.040 62.100 -0.099 0.000 1.349 484 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 484 T HN 0.000 nan 8.240 nan 0.000 0.658