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 2zvw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLELRLVQGS LLKKVLEAVK DLVNDANFDC STTGFSLQAM DSSHVALVSL DATA SEQUENCE LLRSEGFEHY RCDRNLSMGM NLGNMSKMLK CAGNDDIITI KADDGSDTVT DATA SEQUENCE FMFESPTQDK IADFEMKLMD IDSEHLGIPD AEYHSIVRMP SGEFSRICKD DATA SEQUENCE LSSIGDTVVI SVTKEGVKFS TAGDIGTANI VLRQNTTVDK PEDAIVIEMN DATA SEQUENCE EPVSLSFALR YMNSFTKATP LSETVTISLS SELPVVVEYK VAEMGYIRYY DATA SEQUENCE LAPKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 L N 2.505 123.686 121.223 -0.069 0.000 2.441 2 L HA 0.626 4.966 4.340 0.000 0.000 0.270 2 L C -1.585 175.212 176.870 -0.121 0.000 0.973 2 L CA 0.292 55.064 54.840 -0.113 0.000 0.842 2 L CB 1.769 43.769 42.059 -0.098 0.000 1.239 2 L HN 0.732 nan 8.230 nan 0.000 0.406 3 E N 5.614 125.731 120.200 -0.139 0.000 2.255 3 E HA 0.529 4.879 4.350 0.000 0.000 0.256 3 E C -1.926 174.612 176.600 -0.103 0.000 0.887 3 E CA -0.519 55.838 56.400 -0.072 0.000 0.782 3 E CB 1.137 30.857 29.700 0.032 0.000 1.214 3 E HN 0.713 nan 8.360 nan 0.000 0.417 4 L N 4.577 125.722 121.223 -0.131 0.000 2.319 4 L HA 0.573 4.913 4.340 0.000 0.000 0.281 4 L C -0.072 176.900 176.870 0.169 0.000 1.005 4 L CA -0.779 53.993 54.840 -0.113 0.000 0.828 4 L CB 1.667 43.481 42.059 -0.408 0.000 1.227 4 L HN 0.380 nan 8.230 nan 0.000 0.415 5 R N 3.194 123.876 120.500 0.305 0.000 2.265 5 R HA 0.559 4.899 4.340 0.000 0.000 0.328 5 R C -1.380 175.069 176.300 0.247 0.000 0.969 5 R CA -0.772 55.471 56.100 0.239 0.000 0.832 5 R CB 1.335 31.744 30.300 0.182 0.000 1.139 5 R HN 0.431 nan 8.270 nan 0.000 0.457 6 L N 6.134 127.412 121.223 0.091 0.000 2.316 6 L HA 0.239 4.579 4.340 0.000 0.000 0.280 6 L C 0.492 177.325 176.870 -0.063 0.000 1.006 6 L CA -0.101 54.678 54.840 -0.101 0.000 0.836 6 L CB 1.821 43.717 42.059 -0.271 0.000 1.221 6 L HN 0.558 nan 8.230 nan 0.000 0.418 7 V N 2.786 122.668 119.914 -0.053 0.000 2.255 7 V HA -0.210 3.910 4.120 0.000 0.000 0.247 7 V C 1.287 177.344 176.094 -0.062 0.000 1.051 7 V CA 1.615 63.893 62.300 -0.036 0.000 1.018 7 V CB -0.471 31.338 31.823 -0.023 0.000 0.641 7 V HN 0.877 nan 8.190 nan 0.000 0.445 8 Q N 0.510 120.256 119.800 -0.089 0.000 2.664 8 Q HA 0.184 4.524 4.340 0.000 0.000 0.223 8 Q C 1.381 177.308 176.000 -0.122 0.000 1.298 8 Q CA 0.213 55.959 55.803 -0.095 0.000 0.965 8 Q CB 0.516 29.200 28.738 -0.090 0.000 1.510 8 Q HN 0.543 nan 8.270 nan 0.000 0.567 9 G N 1.238 109.965 108.800 -0.121 0.000 2.450 9 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 9 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 9 G C 1.422 176.218 174.900 -0.173 0.000 1.130 9 G CA 0.897 45.904 45.100 -0.154 0.000 0.760 9 G HN 0.683 nan 8.290 nan 0.000 0.557 10 S N 0.650 116.260 115.700 -0.151 0.000 2.402 10 S HA -0.086 4.384 4.470 0.000 0.000 0.233 10 S C 2.255 176.786 174.600 -0.116 0.000 1.030 10 S CA 1.124 59.242 58.200 -0.137 0.000 1.003 10 S CB -0.395 62.741 63.200 -0.106 0.000 0.813 10 S HN 0.322 nan 8.310 nan 0.000 0.477 11 L N -0.037 121.120 121.223 -0.110 0.000 2.046 11 L HA -0.035 4.305 4.340 0.000 0.000 0.208 11 L C 2.640 179.459 176.870 -0.085 0.000 1.077 11 L CA 1.090 55.876 54.840 -0.090 0.000 0.747 11 L CB -0.607 41.392 42.059 -0.100 0.000 0.896 11 L HN 0.334 nan 8.230 nan 0.000 0.432 12 L N 0.119 121.273 121.223 -0.114 0.000 2.083 12 L HA -0.202 4.138 4.340 0.000 0.000 0.209 12 L C 2.451 179.262 176.870 -0.098 0.000 1.083 12 L CA 1.768 56.549 54.840 -0.098 0.000 0.752 12 L CB -0.509 41.464 42.059 -0.143 0.000 0.899 12 L HN 0.106 nan 8.230 nan 0.000 0.433 13 K N -0.632 119.686 120.400 -0.137 0.000 2.025 13 K HA -0.173 4.147 4.320 0.000 0.000 0.207 13 K C 2.085 178.639 176.600 -0.076 0.000 1.049 13 K CA 1.640 57.846 56.287 -0.135 0.000 0.933 13 K CB -0.147 32.251 32.500 -0.170 0.000 0.714 13 K HN 0.268 nan 8.250 nan 0.000 0.438 14 K N 0.547 120.908 120.400 -0.064 0.000 2.148 14 K HA -0.074 4.246 4.320 0.000 0.000 0.204 14 K C 2.025 178.618 176.600 -0.013 0.000 1.050 14 K CA 0.808 57.071 56.287 -0.040 0.000 0.942 14 K CB 0.030 32.505 32.500 -0.042 0.000 0.724 14 K HN -0.068 nan 8.250 nan 0.000 0.446 15 V N 1.454 121.370 119.914 0.003 0.000 2.307 15 V HA -0.221 3.899 4.120 0.000 0.000 0.245 15 V C 2.136 178.276 176.094 0.077 0.000 1.045 15 V CA 1.356 63.683 62.300 0.045 0.000 1.024 15 V CB -0.299 31.571 31.823 0.078 0.000 0.651 15 V HN 0.303 nan 8.190 nan 0.000 0.449 16 L N -0.232 121.036 121.223 0.076 0.000 2.083 16 L HA -0.116 4.224 4.340 0.000 0.000 0.209 16 L C 2.638 179.549 176.870 0.069 0.000 1.083 16 L CA 1.800 56.700 54.840 0.100 0.000 0.752 16 L CB -1.265 40.834 42.059 0.066 0.000 0.899 16 L HN 0.424 nan 8.230 nan 0.000 0.433 17 E N -0.287 119.931 120.200 0.030 0.000 2.153 17 E HA -0.135 4.215 4.350 0.000 0.000 0.194 17 E C 2.122 178.746 176.600 0.040 0.000 0.988 17 E CA 1.218 57.630 56.400 0.020 0.000 0.811 17 E CB 0.151 29.845 29.700 -0.009 0.000 0.746 17 E HN 0.427 nan 8.360 nan 0.000 0.466 18 A N 0.698 123.552 122.820 0.056 0.000 2.021 18 A HA -0.059 4.261 4.320 0.000 0.000 0.216 18 A C 2.286 179.982 177.584 0.187 0.000 1.163 18 A CA 1.231 53.328 52.037 0.100 0.000 0.676 18 A CB -0.080 18.972 19.000 0.086 0.000 0.818 18 A HN 0.192 nan 8.150 nan 0.000 0.453 19 V N -1.792 118.214 119.914 0.153 0.000 3.565 19 V HA 0.046 4.166 4.120 0.000 0.000 0.260 19 V C 1.887 178.061 176.094 0.135 0.000 1.231 19 V CA 1.184 63.586 62.300 0.169 0.000 1.100 19 V CB -0.480 31.404 31.823 0.102 0.000 0.807 19 V HN 0.620 nan 8.190 nan 0.000 0.454 20 K N 0.541 121.007 120.400 0.110 0.000 2.147 20 K HA -0.139 4.181 4.320 0.000 0.000 0.205 20 K C 1.349 177.998 176.600 0.081 0.000 1.049 20 K CA 2.111 58.454 56.287 0.092 0.000 0.936 20 K CB -0.415 32.133 32.500 0.080 0.000 0.722 20 K HN 0.382 nan 8.250 nan 0.000 0.446 21 D N 0.312 120.758 120.400 0.077 0.000 2.323 21 D HA -0.020 4.620 4.640 0.000 0.000 0.209 21 D C 1.533 177.875 176.300 0.071 0.000 0.973 21 D CA 0.368 54.400 54.000 0.054 0.000 0.874 21 D CB 0.238 41.053 40.800 0.025 0.000 0.930 21 D HN 0.170 nan 8.370 nan 0.000 0.521 22 L N -0.327 120.972 121.223 0.126 0.000 2.189 22 L HA 0.140 4.480 4.340 0.000 0.000 0.199 22 L C 0.234 177.200 176.870 0.160 0.000 1.074 22 L CA 0.817 55.764 54.840 0.178 0.000 0.783 22 L CB 0.388 42.628 42.059 0.301 0.000 0.955 22 L HN -0.287 nan 8.230 nan 0.000 0.460 23 V N 0.781 120.776 119.914 0.135 0.000 2.555 23 V HA 0.354 4.474 4.120 0.000 0.000 0.302 23 V C 0.439 176.582 176.094 0.082 0.000 1.038 23 V CA -0.735 61.627 62.300 0.103 0.000 0.887 23 V CB 1.539 33.407 31.823 0.075 0.000 0.991 23 V HN 0.209 nan 8.190 nan 0.000 0.434 24 N N 1.399 120.144 118.700 0.075 0.000 2.305 24 N HA 0.059 4.799 4.740 0.000 0.000 0.179 24 N C -0.153 175.399 175.510 0.069 0.000 1.019 24 N CA 0.760 53.852 53.050 0.070 0.000 0.869 24 N CB 0.449 38.975 38.487 0.066 0.000 1.000 24 N HN 0.680 nan 8.380 nan 0.000 0.431 25 D N -0.272 120.163 120.400 0.058 0.000 2.738 25 D HA 0.646 5.286 4.640 0.000 0.000 0.237 25 D C -0.769 175.542 176.300 0.019 0.000 1.123 25 D CA -0.317 53.714 54.000 0.053 0.000 0.856 25 D CB 2.758 43.592 40.800 0.056 0.000 1.552 25 D HN 0.096 nan 8.370 nan 0.000 0.480 26 A N 1.795 124.609 122.820 -0.011 0.000 2.610 26 A HA 0.516 4.836 4.320 0.000 0.000 0.291 26 A C -1.403 176.113 177.584 -0.113 0.000 1.086 26 A CA -0.877 51.108 52.037 -0.086 0.000 0.677 26 A CB 1.409 20.297 19.000 -0.186 0.000 1.278 26 A HN 0.391 nan 8.150 nan 0.000 0.414 27 N N 0.378 119.005 118.700 -0.123 0.000 2.426 27 N HA 0.534 5.274 4.740 0.000 0.000 0.275 27 N C -1.652 173.734 175.510 -0.208 0.000 1.019 27 N CA 0.232 53.235 53.050 -0.078 0.000 0.941 27 N CB 0.786 39.260 38.487 -0.022 0.000 1.123 27 N HN 0.471 nan 8.380 nan 0.000 0.486 28 F N 1.136 121.039 119.950 -0.078 0.000 2.405 28 F HA 0.211 4.738 4.527 0.000 0.000 0.355 28 F C 0.624 176.303 175.800 -0.202 0.000 1.121 28 F CA -0.525 57.310 58.000 -0.276 0.000 1.112 28 F CB 1.014 39.765 39.000 -0.415 0.000 1.126 28 F HN 0.178 nan 8.300 nan 0.000 0.481 29 D N 3.468 123.841 120.400 -0.045 0.000 2.193 29 D HA 0.318 4.958 4.640 0.000 0.000 0.244 29 D C -0.907 175.424 176.300 0.052 0.000 1.064 29 D CA -0.099 53.915 54.000 0.023 0.000 0.845 29 D CB 1.704 42.530 40.800 0.044 0.000 1.148 29 D HN 0.350 nan 8.370 nan 0.000 0.464 30 C N 1.897 121.266 119.300 0.115 0.000 2.345 30 C HA 0.709 5.169 4.460 0.000 0.000 0.323 30 C C 0.616 175.686 174.990 0.134 0.000 1.276 30 C CA -0.596 58.531 59.018 0.181 0.000 1.543 30 C CB 0.364 28.211 27.740 0.178 0.000 2.211 30 C HN 0.730 nan 8.230 nan 0.000 0.493 31 S N 0.877 116.680 115.700 0.172 0.000 2.794 31 S HA 0.534 5.004 4.470 0.000 0.000 0.299 31 S C 0.708 175.419 174.600 0.184 0.000 1.179 31 S CA 0.208 58.485 58.200 0.128 0.000 0.838 31 S CB 0.874 64.124 63.200 0.083 0.000 1.206 31 S HN 0.741 nan 8.310 nan 0.000 0.523 32 T N -1.214 113.407 114.554 0.112 0.000 2.915 32 T HA -0.023 4.327 4.350 0.000 0.000 0.269 32 T C 1.687 176.359 174.700 -0.048 0.000 1.071 32 T CA 1.840 63.992 62.100 0.087 0.000 1.132 32 T CB -1.271 67.621 68.868 0.041 0.000 0.878 32 T HN 0.626 nan 8.240 nan 0.000 0.479 33 T N 1.060 115.598 114.554 -0.027 0.000 2.708 33 T HA 0.388 4.738 4.350 0.000 0.000 0.266 33 T C 1.115 175.734 174.700 -0.135 0.000 1.037 33 T CA 1.260 63.321 62.100 -0.066 0.000 1.146 33 T CB -0.628 68.235 68.868 -0.008 0.000 0.865 33 T HN 0.840 nan 8.240 nan 0.000 0.435 34 G N -0.256 108.516 108.800 -0.045 0.000 2.317 34 G HA2 0.389 4.349 3.960 0.000 0.000 0.293 34 G HA3 0.389 4.349 3.960 0.000 0.000 0.293 34 G C -2.066 173.000 174.900 0.276 0.000 1.287 34 G CA -1.047 44.058 45.100 0.009 0.000 0.850 34 G HN 0.101 nan 8.290 nan 0.000 0.515 35 F N 2.552 122.600 119.950 0.163 0.000 2.371 35 F HA 0.692 5.219 4.527 0.000 0.000 0.363 35 F C 0.707 176.631 175.800 0.205 0.000 1.122 35 F CA -0.145 57.978 58.000 0.204 0.000 1.129 35 F CB 1.116 40.272 39.000 0.260 0.000 1.173 35 F HN 0.756 nan 8.300 nan 0.000 0.489 36 S N 6.451 122.122 115.700 -0.049 0.000 2.811 36 S HA 0.901 5.371 4.470 0.000 0.000 0.311 36 S C -1.275 173.219 174.600 -0.177 0.000 1.152 36 S CA -0.876 57.277 58.200 -0.079 0.000 0.864 36 S CB 2.073 65.246 63.200 -0.046 0.000 1.226 36 S HN 0.944 nan 8.310 nan 0.000 0.541 37 L N -0.046 121.063 121.223 -0.190 0.000 2.643 37 L HA 0.535 4.875 4.340 0.000 0.000 0.256 37 L C -2.103 174.615 176.870 -0.253 0.000 0.931 37 L CA -0.202 54.466 54.840 -0.286 0.000 0.895 37 L CB 1.905 43.650 42.059 -0.523 0.000 1.430 37 L HN 0.997 nan 8.230 nan 0.000 0.419 38 Q N 3.458 123.071 119.800 -0.312 0.000 2.289 38 Q HA 0.848 5.188 4.340 0.000 0.000 0.270 38 Q C -1.942 173.903 176.000 -0.259 0.000 1.038 38 Q CA -0.365 55.220 55.803 -0.364 0.000 0.812 38 Q CB 2.461 30.816 28.738 -0.638 0.000 1.300 38 Q HN 0.887 nan 8.270 nan 0.000 0.427 39 A N 4.016 126.745 122.820 -0.152 0.000 2.594 39 A HA 0.630 4.950 4.320 0.000 0.000 0.296 39 A C -1.478 176.086 177.584 -0.034 0.000 1.061 39 A CA -0.683 51.313 52.037 -0.069 0.000 0.689 39 A CB 1.654 20.624 19.000 -0.049 0.000 1.280 39 A HN 0.762 nan 8.150 nan 0.000 0.406 40 M N 1.947 121.525 119.600 -0.036 0.000 2.573 40 M HA 0.332 4.812 4.480 0.000 0.000 0.309 40 M C -0.034 176.312 176.300 0.077 0.000 1.202 40 M CA -0.801 54.490 55.300 -0.016 0.000 0.975 40 M CB 1.258 33.745 32.600 -0.187 0.000 1.600 40 M HN 0.929 nan 8.290 nan 0.000 0.479 41 D N 0.088 120.585 120.400 0.160 0.000 2.383 41 D HA 0.087 4.727 4.640 0.000 0.000 0.248 41 D C 0.785 177.234 176.300 0.247 0.000 1.170 41 D CA -0.150 53.980 54.000 0.215 0.000 0.977 41 D CB 0.680 41.666 40.800 0.311 0.000 1.120 41 D HN 0.718 nan 8.370 nan 0.000 0.481 42 S N 0.425 116.253 115.700 0.214 0.000 2.387 42 S HA -0.207 4.263 4.470 0.000 0.000 0.230 42 S C 1.775 176.497 174.600 0.203 0.000 1.035 42 S CA 1.319 59.637 58.200 0.195 0.000 1.014 42 S CB -0.614 62.661 63.200 0.124 0.000 0.836 42 S HN 0.461 nan 8.310 nan 0.000 0.466 43 S N 0.146 115.977 115.700 0.218 0.000 2.527 43 S HA 0.087 4.558 4.470 0.000 0.000 0.222 43 S C 0.032 174.764 174.600 0.221 0.000 0.985 43 S CA 0.455 58.756 58.200 0.167 0.000 0.921 43 S CB -0.422 62.898 63.200 0.200 0.000 0.772 43 S HN 0.702 nan 8.310 nan 0.000 0.529 44 H N -1.426 117.689 119.070 0.075 0.000 3.080 44 H HA -0.115 4.441 4.556 0.000 0.000 0.254 44 H C 0.917 176.257 175.328 0.021 0.000 1.179 44 H CA 0.632 56.709 56.048 0.049 0.000 1.144 44 H CB -2.227 27.557 29.762 0.036 0.000 1.261 44 H HN 0.258 nan 8.280 nan 0.000 0.333 45 V N -1.611 118.356 119.914 0.089 0.000 3.052 45 V HA 0.319 4.439 4.120 0.000 0.000 0.254 45 V C 1.497 177.523 176.094 -0.114 0.000 1.100 45 V CA 1.237 63.484 62.300 -0.089 0.000 1.112 45 V CB 0.154 31.788 31.823 -0.316 0.000 0.738 45 V HN 0.631 nan 8.190 nan 0.000 0.469 46 A N -0.272 122.550 122.820 0.004 0.000 2.469 46 A HA 0.842 5.162 4.320 0.000 0.000 0.299 46 A C -1.382 176.308 177.584 0.176 0.000 1.098 46 A CA -0.450 51.684 52.037 0.162 0.000 0.737 46 A CB 2.147 21.371 19.000 0.374 0.000 1.312 46 A HN 0.180 nan 8.150 nan 0.000 0.414 47 L N 1.164 122.505 121.223 0.196 0.000 2.409 47 L HA 0.872 5.212 4.340 0.000 0.000 0.262 47 L C -1.610 175.362 176.870 0.170 0.000 0.992 47 L CA -0.863 54.050 54.840 0.121 0.000 0.817 47 L CB 2.144 44.203 42.059 0.001 0.000 1.350 47 L HN 0.779 nan 8.230 nan 0.000 0.411 48 V N 2.943 122.904 119.914 0.077 0.000 2.525 48 V HA 0.603 4.723 4.120 0.000 0.000 0.299 48 V C -0.973 175.087 176.094 -0.057 0.000 1.034 48 V CA -0.028 62.260 62.300 -0.020 0.000 0.863 48 V CB 2.022 33.820 31.823 -0.042 0.000 0.999 48 V HN 0.801 nan 8.190 nan 0.000 0.423 49 S N 6.940 122.635 115.700 -0.010 0.000 2.474 49 S HA 0.715 5.185 4.470 0.000 0.000 0.321 49 S C -0.962 173.657 174.600 0.032 0.000 1.080 49 S CA -0.522 57.696 58.200 0.030 0.000 1.106 49 S CB 1.007 64.323 63.200 0.192 0.000 0.984 49 S HN 0.934 nan 8.310 nan 0.000 0.464 50 L N 5.757 126.941 121.223 -0.065 0.000 2.334 50 L HA 0.938 5.278 4.340 0.000 0.000 0.273 50 L C -1.545 175.198 176.870 -0.211 0.000 1.013 50 L CA -0.652 54.118 54.840 -0.116 0.000 0.816 50 L CB 1.776 43.785 42.059 -0.084 0.000 1.278 50 L HN 0.658 nan 8.230 nan 0.000 0.431 51 L N 5.346 126.310 121.223 -0.430 0.000 2.562 51 L HA 0.561 4.901 4.340 0.000 0.000 0.266 51 L C -2.036 174.675 176.870 -0.265 0.000 0.949 51 L CA -0.221 54.370 54.840 -0.416 0.000 0.879 51 L CB 1.867 43.499 42.059 -0.711 0.000 1.278 51 L HN 0.577 nan 8.230 nan 0.000 0.404 52 L N 5.771 127.017 121.223 0.039 0.000 2.366 52 L HA 0.547 4.887 4.340 0.000 0.000 0.266 52 L C 0.122 177.155 176.870 0.272 0.000 1.010 52 L CA -0.690 54.264 54.840 0.189 0.000 0.879 52 L CB 1.247 43.551 42.059 0.409 0.000 1.228 52 L HN 0.632 nan 8.230 nan 0.000 0.439 53 R N 0.690 121.257 120.500 0.111 0.000 2.623 53 R HA -0.008 4.332 4.340 0.000 0.000 0.271 53 R C 1.503 177.859 176.300 0.093 0.000 1.043 53 R CA 0.328 56.460 56.100 0.053 0.000 1.083 53 R CB 0.771 31.077 30.300 0.010 0.000 0.974 53 R HN 0.735 nan 8.270 nan 0.000 0.436 54 S N 1.642 117.207 115.700 -0.226 0.000 2.419 54 S HA -0.193 4.277 4.470 0.000 0.000 0.235 54 S C 1.179 175.727 174.600 -0.086 0.000 1.019 54 S CA 1.315 59.177 58.200 -0.563 0.000 0.982 54 S CB -0.108 62.347 63.200 -1.241 0.000 0.789 54 S HN 0.629 nan 8.310 nan 0.000 0.490 55 E N 1.697 121.871 120.200 -0.044 0.000 2.267 55 E HA 0.042 4.392 4.350 0.000 0.000 0.197 55 E C 2.072 178.704 176.600 0.053 0.000 0.998 55 E CA 1.012 57.415 56.400 0.004 0.000 0.830 55 E CB -0.856 28.841 29.700 -0.006 0.000 0.751 55 E HN 0.716 nan 8.360 nan 0.000 0.491 56 G N -0.413 108.439 108.800 0.088 0.000 2.623 56 G HA2 -0.048 3.912 3.960 0.000 0.000 0.214 56 G HA3 -0.048 3.912 3.960 0.000 0.000 0.214 56 G C -0.017 174.857 174.900 -0.043 0.000 1.138 56 G CA -0.280 44.819 45.100 -0.001 0.000 0.794 56 G HN 0.047 nan 8.290 nan 0.000 0.535 57 F N 0.856 120.819 119.950 0.022 0.000 2.427 57 F HA 0.315 4.842 4.527 0.000 0.000 0.352 57 F C 1.517 177.364 175.800 0.078 0.000 1.100 57 F CA -1.039 57.011 58.000 0.083 0.000 1.191 57 F CB 1.406 40.539 39.000 0.222 0.000 1.128 57 F HN -0.048 nan 8.300 nan 0.000 0.533 58 E N 1.914 122.245 120.200 0.217 0.000 2.110 58 E HA -0.227 4.123 4.350 0.000 0.000 0.193 58 E C -0.218 176.528 176.600 0.244 0.000 0.988 58 E CA 1.308 57.811 56.400 0.172 0.000 0.804 58 E CB -0.009 29.765 29.700 0.123 0.000 0.745 58 E HN 0.715 nan 8.360 nan 0.000 0.458 59 H N -1.944 117.244 119.070 0.196 0.000 2.679 59 H HA 0.322 4.878 4.556 0.000 0.000 0.360 59 H C -1.990 173.468 175.328 0.216 0.000 1.105 59 H CA -0.707 55.436 56.048 0.158 0.000 1.196 59 H CB 1.034 30.849 29.762 0.088 0.000 1.636 59 H HN -0.028 nan 8.280 nan 0.000 0.531 60 Y N 4.754 124.823 120.300 -0.385 0.000 2.359 60 Y HA 0.283 4.833 4.550 0.000 0.000 0.336 60 Y C -1.296 174.404 175.900 -0.332 0.000 1.098 60 Y CA -0.696 57.224 58.100 -0.300 0.000 1.272 60 Y CB 0.613 38.934 38.460 -0.233 0.000 1.112 60 Y HN 0.641 nan 8.280 nan 0.000 0.481 61 R N 5.105 125.350 120.500 -0.425 0.000 2.265 61 R HA 0.706 5.046 4.340 0.000 0.000 0.328 61 R C -1.833 174.292 176.300 -0.290 0.000 0.969 61 R CA -0.264 55.686 56.100 -0.249 0.000 0.832 61 R CB 0.921 31.159 30.300 -0.104 0.000 1.139 61 R HN 0.690 nan 8.270 nan 0.000 0.457 62 C N 5.505 124.711 119.300 -0.157 0.000 3.226 62 C HA 0.240 4.700 4.460 0.000 0.000 0.365 62 C C 0.056 175.040 174.990 -0.009 0.000 1.027 62 C CA -0.667 58.286 59.018 -0.109 0.000 1.319 62 C CB 0.233 27.887 27.740 -0.144 0.000 1.718 62 C HN 0.989 nan 8.230 nan 0.000 0.554 63 D N 1.883 122.274 120.400 -0.015 0.000 2.113 63 D HA 0.055 4.695 4.640 0.000 0.000 0.206 63 D C 1.078 177.384 176.300 0.009 0.000 0.979 63 D CA 1.103 55.104 54.000 0.002 0.000 0.862 63 D CB 0.104 40.902 40.800 -0.003 0.000 1.013 63 D HN 0.791 nan 8.370 nan 0.000 0.455 64 R N 1.002 121.504 120.500 0.003 0.000 2.441 64 R HA 0.320 4.660 4.340 0.000 0.000 0.284 64 R C -0.451 175.858 176.300 0.016 0.000 1.070 64 R CA -0.324 55.781 56.100 0.008 0.000 1.047 64 R CB 0.279 30.581 30.300 0.004 0.000 1.016 64 R HN -0.021 nan 8.270 nan 0.000 0.477 65 N N 3.449 122.163 118.700 0.023 0.000 2.442 65 N HA 0.172 4.912 4.740 0.000 0.000 0.265 65 N C -0.443 175.084 175.510 0.028 0.000 1.138 65 N CA -0.334 52.736 53.050 0.033 0.000 0.956 65 N CB 0.824 39.332 38.487 0.034 0.000 1.067 65 N HN 0.459 nan 8.380 nan 0.000 0.474 66 L N -0.802 120.443 121.223 0.037 0.000 2.327 66 L HA 0.749 5.089 4.340 0.000 0.000 0.258 66 L C -0.750 176.150 176.870 0.050 0.000 1.024 66 L CA -0.860 54.000 54.840 0.035 0.000 0.825 66 L CB 2.052 44.129 42.059 0.029 0.000 1.386 66 L HN 0.154 nan 8.230 nan 0.000 0.417 67 S N 1.671 117.396 115.700 0.042 0.000 2.482 67 S HA 0.722 5.192 4.470 0.000 0.000 0.303 67 S C -0.577 174.067 174.600 0.074 0.000 1.091 67 S CA -0.597 57.633 58.200 0.051 0.000 1.057 67 S CB 1.517 64.725 63.200 0.014 0.000 1.031 67 S HN 0.600 nan 8.310 nan 0.000 0.485 68 M N 2.894 122.569 119.600 0.124 0.000 2.018 68 M HA 0.334 4.814 4.480 0.000 0.000 0.311 68 M C 0.386 176.794 176.300 0.180 0.000 0.928 68 M CA -0.530 54.862 55.300 0.155 0.000 0.911 68 M CB 1.461 34.188 32.600 0.212 0.000 1.447 68 M HN 0.791 nan 8.290 nan 0.000 0.407 69 G N 4.544 113.413 108.800 0.116 0.000 2.364 69 G HA2 0.606 4.566 3.960 0.000 0.000 0.267 69 G HA3 0.606 4.566 3.960 0.000 0.000 0.267 69 G C -0.539 174.448 174.900 0.145 0.000 1.233 69 G CA -0.251 44.910 45.100 0.102 0.000 0.885 69 G HN 0.638 nan 8.290 nan 0.000 0.490 70 M N 1.696 121.401 119.600 0.174 0.000 2.593 70 M HA 0.257 4.737 4.480 0.000 0.000 0.290 70 M C -0.593 175.809 176.300 0.169 0.000 1.244 70 M CA -1.029 54.398 55.300 0.212 0.000 0.857 70 M CB 2.556 35.369 32.600 0.355 0.000 1.738 70 M HN 0.460 nan 8.290 nan 0.000 0.461 71 N N 2.205 121.003 118.700 0.162 0.000 2.415 71 N HA 0.244 4.984 4.740 0.000 0.000 0.246 71 N C 0.467 176.073 175.510 0.161 0.000 1.078 71 N CA 0.028 53.158 53.050 0.132 0.000 0.942 71 N CB 0.692 39.248 38.487 0.114 0.000 1.140 71 N HN 0.710 nan 8.380 nan 0.000 0.501 72 L N 2.689 124.003 121.223 0.152 0.000 2.079 72 L HA -0.120 4.220 4.340 0.000 0.000 0.210 72 L C 2.301 179.252 176.870 0.134 0.000 1.081 72 L CA 1.455 56.397 54.840 0.170 0.000 0.752 72 L CB -0.557 41.585 42.059 0.139 0.000 0.896 72 L HN 0.566 nan 8.230 nan 0.000 0.433 73 G N 0.176 109.040 108.800 0.107 0.000 2.446 73 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 73 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 73 G C 1.376 176.332 174.900 0.095 0.000 1.168 73 G CA 0.819 45.971 45.100 0.087 0.000 0.771 73 G HN 0.341 nan 8.290 nan 0.000 0.551 74 N N 0.094 118.863 118.700 0.116 0.000 2.188 74 N HA -0.030 4.710 4.740 0.000 0.000 0.184 74 N C 2.095 177.699 175.510 0.156 0.000 1.018 74 N CA 0.769 53.901 53.050 0.136 0.000 0.858 74 N CB -0.388 38.188 38.487 0.147 0.000 0.989 74 N HN 0.274 nan 8.380 nan 0.000 0.426 75 M N 0.091 119.791 119.600 0.166 0.000 2.159 75 M HA -0.112 4.368 4.480 0.000 0.000 0.263 75 M C 2.137 178.439 176.300 0.004 0.000 1.063 75 M CA 1.082 56.460 55.300 0.130 0.000 1.110 75 M CB -0.033 32.677 32.600 0.183 0.000 1.374 75 M HN 0.106 nan 8.290 nan 0.000 0.411 76 S N 0.240 115.962 115.700 0.036 0.000 2.368 76 S HA -0.141 4.329 4.470 0.000 0.000 0.224 76 S C 1.737 176.329 174.600 -0.014 0.000 1.029 76 S CA 1.282 59.479 58.200 -0.005 0.000 0.988 76 S CB -0.060 63.155 63.200 0.023 0.000 0.838 76 S HN 0.440 nan 8.310 nan 0.000 0.462 77 K N 0.406 120.828 120.400 0.036 0.000 2.044 77 K HA -0.108 4.212 4.320 0.000 0.000 0.210 77 K C 2.292 178.923 176.600 0.052 0.000 1.049 77 K CA 1.933 58.253 56.287 0.055 0.000 0.927 77 K CB -0.310 32.248 32.500 0.098 0.000 0.713 77 K HN 0.458 nan 8.250 nan 0.000 0.443 78 M N 0.632 120.280 119.600 0.080 0.000 2.132 78 M HA -0.148 4.332 4.480 0.000 0.000 0.263 78 M C 2.175 178.378 176.300 -0.162 0.000 1.065 78 M CA 1.479 56.803 55.300 0.041 0.000 1.122 78 M CB -0.353 32.394 32.600 0.244 0.000 1.365 78 M HN 0.127 nan 8.290 nan 0.000 0.411 79 L N 0.035 121.147 121.223 -0.185 0.000 2.141 79 L HA -0.186 4.154 4.340 0.000 0.000 0.209 79 L C 2.501 179.136 176.870 -0.391 0.000 1.094 79 L CA 1.099 55.729 54.840 -0.350 0.000 0.763 79 L CB -0.731 41.136 42.059 -0.320 0.000 0.908 79 L HN 0.348 nan 8.230 nan 0.000 0.437 80 K N -0.018 120.248 120.400 -0.223 0.000 2.280 80 K HA -0.161 4.159 4.320 0.000 0.000 0.202 80 K C 1.741 178.228 176.600 -0.187 0.000 1.047 80 K CA 1.083 57.267 56.287 -0.171 0.000 0.942 80 K CB -0.064 32.389 32.500 -0.079 0.000 0.739 80 K HN 0.375 nan 8.250 nan 0.000 0.457 81 C N 0.856 120.020 119.300 -0.227 0.000 2.626 81 C HA 0.327 4.787 4.460 0.000 0.000 0.266 81 C C 1.019 175.839 174.990 -0.284 0.000 1.317 81 C CA -0.577 58.348 59.018 -0.155 0.000 1.716 81 C CB -1.062 26.652 27.740 -0.044 0.000 1.819 81 C HN 0.412 nan 8.230 nan 0.000 0.578 82 A N 0.693 123.116 122.820 -0.662 0.000 2.304 82 A HA 0.605 4.925 4.320 0.000 0.000 0.301 82 A C 0.589 177.926 177.584 -0.411 0.000 1.132 82 A CA 0.137 51.652 52.037 -0.871 0.000 0.819 82 A CB 0.177 18.190 19.000 -1.644 0.000 1.094 82 A HN 0.463 nan 8.150 nan 0.000 0.492 83 G N 0.468 109.113 108.800 -0.258 0.000 2.432 83 G HA2 0.299 4.259 3.960 0.000 0.000 0.257 83 G HA3 0.299 4.259 3.960 0.000 0.000 0.257 83 G C 0.428 175.224 174.900 -0.172 0.000 1.238 83 G CA -0.240 44.768 45.100 -0.154 0.000 0.838 83 G HN 0.891 nan 8.290 nan 0.000 0.547 84 N N 0.863 119.481 118.700 -0.136 0.000 2.132 84 N HA -0.157 4.583 4.740 0.000 0.000 0.191 84 N C 1.166 176.614 175.510 -0.105 0.000 1.015 84 N CA 1.371 54.346 53.050 -0.125 0.000 0.864 84 N CB 0.169 38.601 38.487 -0.092 0.000 1.006 84 N HN 0.479 nan 8.380 nan 0.000 0.430 85 D N 0.489 120.840 120.400 -0.080 0.000 2.317 85 D HA -0.019 4.621 4.640 0.000 0.000 0.211 85 D C -0.206 176.061 176.300 -0.055 0.000 0.966 85 D CA 0.605 54.570 54.000 -0.059 0.000 0.876 85 D CB -0.192 40.584 40.800 -0.039 0.000 0.927 85 D HN 0.223 nan 8.370 nan 0.000 0.519 86 D N 0.610 120.967 120.400 -0.071 0.000 2.449 86 D HA 0.026 4.666 4.640 0.000 0.000 0.236 86 D C 0.347 176.626 176.300 -0.034 0.000 1.149 86 D CA 0.044 54.017 54.000 -0.045 0.000 0.878 86 D CB 0.908 41.672 40.800 -0.061 0.000 1.198 86 D HN -0.058 nan 8.370 nan 0.000 0.446 87 I N 2.415 122.994 120.570 0.015 0.000 2.352 87 I HA 0.157 4.327 4.170 0.000 0.000 0.290 87 I C 0.350 176.518 176.117 0.084 0.000 1.036 87 I CA -0.063 61.253 61.300 0.027 0.000 1.336 87 I CB 0.544 38.564 38.000 0.033 0.000 1.407 87 I HN 0.119 nan 8.210 nan 0.000 0.497 88 I N 5.846 126.459 120.570 0.073 0.000 2.359 88 I HA 0.339 4.509 4.170 0.000 0.000 0.294 88 I C -0.148 176.052 176.117 0.139 0.000 0.987 88 I CA -0.324 61.076 61.300 0.168 0.000 1.225 88 I CB 1.319 39.383 38.000 0.108 0.000 1.366 88 I HN 0.448 nan 8.210 nan 0.000 0.466 89 T N 7.033 121.684 114.554 0.161 0.000 2.809 89 T HA 0.535 4.885 4.350 0.000 0.000 0.284 89 T C -0.106 174.665 174.700 0.117 0.000 0.992 89 T CA -0.352 61.813 62.100 0.107 0.000 0.957 89 T CB 1.074 69.973 68.868 0.052 0.000 0.942 89 T HN 0.272 nan 8.240 nan 0.000 0.439 90 I N 3.941 124.558 120.570 0.079 0.000 2.304 90 I HA 0.358 4.528 4.170 0.000 0.000 0.291 90 I C 0.395 176.468 176.117 -0.074 0.000 1.018 90 I CA -0.513 60.810 61.300 0.039 0.000 1.260 90 I CB 0.757 38.740 38.000 -0.027 0.000 1.390 90 I HN 0.299 nan 8.210 nan 0.000 0.475 91 K N 5.296 125.621 120.400 -0.125 0.000 2.207 91 K HA 0.868 5.188 4.320 0.000 0.000 0.255 91 K C -0.863 175.647 176.600 -0.150 0.000 0.941 91 K CA -0.786 55.427 56.287 -0.123 0.000 0.825 91 K CB 2.571 35.006 32.500 -0.108 0.000 1.119 91 K HN 0.693 nan 8.250 nan 0.000 0.430 92 A N 2.681 125.437 122.820 -0.108 0.000 2.513 92 A HA 0.186 4.506 4.320 0.000 0.000 0.285 92 A C -1.573 175.974 177.584 -0.062 0.000 1.047 92 A CA -0.950 51.032 52.037 -0.091 0.000 0.864 92 A CB 0.642 19.599 19.000 -0.073 0.000 1.373 92 A HN 0.668 nan 8.150 nan 0.000 0.403 93 D N 2.814 123.180 120.400 -0.056 0.000 2.358 93 D HA 0.074 4.714 4.640 0.000 0.000 0.258 93 D C 0.270 176.552 176.300 -0.030 0.000 1.223 93 D CA 0.072 54.047 54.000 -0.040 0.000 0.886 93 D CB 1.189 41.967 40.800 -0.038 0.000 1.120 93 D HN 0.505 nan 8.370 nan 0.000 0.482 94 D N 2.091 122.476 120.400 -0.024 0.000 2.271 94 D HA -0.115 4.525 4.640 0.000 0.000 0.207 94 D C 1.405 177.699 176.300 -0.011 0.000 0.983 94 D CA 0.895 54.887 54.000 -0.015 0.000 0.878 94 D CB 0.161 40.954 40.800 -0.013 0.000 0.920 94 D HN 0.491 nan 8.370 nan 0.000 0.479 95 G N -0.063 108.729 108.800 -0.014 0.000 4.420 95 G HA2 0.320 4.280 3.960 0.000 0.000 0.299 95 G HA3 0.320 4.280 3.960 0.000 0.000 0.299 95 G C -0.208 174.684 174.900 -0.014 0.000 1.343 95 G CA -0.169 44.924 45.100 -0.012 0.000 1.272 95 G HN 0.098 nan 8.290 nan 0.000 0.610 96 S N -0.384 115.307 115.700 -0.015 0.000 2.638 96 S HA 0.420 4.890 4.470 0.000 0.000 0.274 96 S C -0.533 174.059 174.600 -0.013 0.000 1.157 96 S CA -0.487 57.703 58.200 -0.018 0.000 0.826 96 S CB 1.605 64.788 63.200 -0.028 0.000 1.139 96 S HN 0.273 nan 8.310 nan 0.000 0.474 97 D N 0.933 121.325 120.400 -0.013 0.000 2.388 97 D HA 0.155 4.795 4.640 0.000 0.000 0.221 97 D C 0.310 176.603 176.300 -0.011 0.000 1.133 97 D CA -0.042 53.954 54.000 -0.006 0.000 0.831 97 D CB -0.112 40.688 40.800 -0.001 0.000 0.962 97 D HN 0.504 nan 8.370 nan 0.000 0.502 98 T N -3.095 111.441 114.554 -0.031 0.000 2.896 98 T HA 0.568 4.918 4.350 0.000 0.000 0.297 98 T C -0.799 173.842 174.700 -0.099 0.000 1.108 98 T CA -0.975 61.092 62.100 -0.055 0.000 1.004 98 T CB 2.385 71.216 68.868 -0.062 0.000 1.159 98 T HN -0.065 nan 8.240 nan 0.000 0.499 99 V N 1.191 121.004 119.914 -0.169 0.000 2.638 99 V HA 0.670 4.790 4.120 0.000 0.000 0.306 99 V C -0.749 175.036 176.094 -0.515 0.000 1.052 99 V CA -0.237 61.872 62.300 -0.317 0.000 0.885 99 V CB 2.028 33.649 31.823 -0.336 0.000 0.999 99 V HN 1.199 nan 8.190 nan 0.000 0.424 100 T N 7.777 122.048 114.554 -0.471 0.000 2.795 100 T HA 0.589 4.939 4.350 0.000 0.000 0.282 100 T C -0.756 173.642 174.700 -0.504 0.000 0.980 100 T CA 0.183 62.034 62.100 -0.414 0.000 1.012 100 T CB 0.632 69.375 68.868 -0.207 0.000 0.936 100 T HN 0.464 nan 8.240 nan 0.000 0.457 101 F N 3.540 123.426 119.950 -0.107 0.000 2.403 101 F HA 0.452 4.979 4.527 0.000 0.000 0.355 101 F C 0.303 175.840 175.800 -0.439 0.000 1.119 101 F CA -1.239 56.635 58.000 -0.210 0.000 1.007 101 F CB 1.216 40.089 39.000 -0.212 0.000 1.194 101 F HN 0.126 nan 8.300 nan 0.000 0.443 102 M N 4.424 123.969 119.600 -0.091 0.000 2.157 102 M HA 0.375 4.855 4.480 0.000 0.000 0.354 102 M C -1.116 175.201 176.300 0.029 0.000 1.170 102 M CA -0.575 54.653 55.300 -0.119 0.000 1.060 102 M CB 0.848 33.440 32.600 -0.014 0.000 1.615 102 M HN 0.274 nan 8.290 nan 0.000 0.460 103 F N 1.624 121.622 119.950 0.081 0.000 2.402 103 F HA 0.486 5.013 4.527 0.000 0.000 0.355 103 F C 0.375 176.194 175.800 0.032 0.000 1.123 103 F CA -1.246 56.767 58.000 0.023 0.000 1.021 103 F CB 0.965 39.954 39.000 -0.018 0.000 1.160 103 F HN 0.533 nan 8.300 nan 0.000 0.451 104 E N 1.995 122.315 120.200 0.200 0.000 2.224 104 E HA 0.456 4.806 4.350 0.000 0.000 0.265 104 E C -0.839 175.805 176.600 0.072 0.000 0.878 104 E CA -0.573 55.893 56.400 0.111 0.000 0.759 104 E CB 1.628 31.372 29.700 0.073 0.000 1.164 104 E HN 0.603 nan 8.360 nan 0.000 0.414 105 S N 3.487 119.221 115.700 0.058 0.000 2.576 105 S HA 0.178 4.648 4.470 0.000 0.000 0.276 105 S C -1.866 172.747 174.600 0.022 0.000 1.339 105 S CA -0.978 57.242 58.200 0.032 0.000 1.039 105 S CB 1.185 64.403 63.200 0.030 0.000 0.902 105 S HN 0.439 nan 8.310 nan 0.000 0.516 106 P HA -0.128 nan 4.420 nan 0.000 0.217 106 P C 1.477 178.782 177.300 0.009 0.000 1.148 106 P CA 1.723 64.828 63.100 0.007 0.000 0.828 106 P CB -0.311 31.389 31.700 0.001 0.000 0.783 107 T N -5.070 109.490 114.554 0.010 0.000 3.067 107 T HA 0.000 4.350 4.350 0.000 0.000 0.261 107 T C 1.116 175.823 174.700 0.012 0.000 1.110 107 T CA 0.220 62.325 62.100 0.009 0.000 1.113 107 T CB -0.620 68.253 68.868 0.009 0.000 0.917 107 T HN 0.151 nan 8.240 nan 0.000 0.499 108 Q N 0.450 120.260 119.800 0.017 0.000 2.374 108 Q HA -0.214 4.126 4.340 0.000 0.000 0.218 108 Q C 0.519 176.531 176.000 0.020 0.000 0.691 108 Q CA 1.021 56.835 55.803 0.019 0.000 1.340 108 Q CB -1.512 27.234 28.738 0.013 0.000 1.498 108 Q HN 0.845 nan 8.270 nan 0.000 0.739 109 D N 1.094 121.505 120.400 0.020 0.000 2.310 109 D HA -0.078 4.562 4.640 0.000 0.000 0.212 109 D C 0.577 176.893 176.300 0.027 0.000 0.965 109 D CA 1.535 55.547 54.000 0.019 0.000 0.879 109 D CB 0.134 40.944 40.800 0.016 0.000 0.921 109 D HN 0.343 nan 8.370 nan 0.000 0.510 110 K N 0.353 120.775 120.400 0.036 0.000 2.541 110 K HA 0.526 4.846 4.320 0.000 0.000 0.250 110 K C -1.575 175.065 176.600 0.068 0.000 0.950 110 K CA -0.673 55.645 56.287 0.052 0.000 0.805 110 K CB 1.408 33.943 32.500 0.058 0.000 1.166 110 K HN -0.014 nan 8.250 nan 0.000 0.430 111 I N 3.272 123.884 120.570 0.069 0.000 2.447 111 I HA 0.601 4.771 4.170 0.000 0.000 0.287 111 I C -0.748 175.425 176.117 0.093 0.000 1.023 111 I CA -1.244 60.102 61.300 0.076 0.000 1.083 111 I CB 2.149 40.174 38.000 0.042 0.000 1.245 111 I HN 0.868 nan 8.210 nan 0.000 0.434 112 A N 4.495 127.397 122.820 0.138 0.000 2.330 112 A HA 0.594 4.914 4.320 0.000 0.000 0.327 112 A C -1.032 176.590 177.584 0.063 0.000 1.155 112 A CA -0.448 51.695 52.037 0.178 0.000 0.803 112 A CB 1.208 20.455 19.000 0.412 0.000 1.208 112 A HN 0.681 nan 8.150 nan 0.000 0.477 113 D N 2.174 122.598 120.400 0.040 0.000 2.454 113 D HA 0.461 5.101 4.640 0.000 0.000 0.247 113 D C -1.722 174.546 176.300 -0.054 0.000 1.129 113 D CA -0.012 53.969 54.000 -0.032 0.000 0.877 113 D CB 0.398 41.158 40.800 -0.067 0.000 1.082 113 D HN 0.214 nan 8.370 nan 0.000 0.537 114 F N 2.497 122.300 119.950 -0.245 0.000 2.361 114 F HA 0.275 4.802 4.527 0.000 0.000 0.364 114 F C 0.864 176.607 175.800 -0.094 0.000 1.117 114 F CA -0.653 57.275 58.000 -0.120 0.000 1.071 114 F CB 1.312 40.267 39.000 -0.075 0.000 1.188 114 F HN 0.037 nan 8.300 nan 0.000 0.464 115 E N 5.195 125.405 120.200 0.017 0.000 2.134 115 E HA 0.356 4.706 4.350 0.000 0.000 0.278 115 E C -0.661 175.947 176.600 0.013 0.000 0.959 115 E CA -0.416 55.958 56.400 -0.045 0.000 0.783 115 E CB 2.578 32.236 29.700 -0.070 0.000 1.095 115 E HN 0.607 nan 8.360 nan 0.000 0.399 116 M N 2.843 122.435 119.600 -0.013 0.000 2.465 116 M HA 0.239 4.719 4.480 0.000 0.000 0.316 116 M C -0.885 175.427 176.300 0.020 0.000 1.121 116 M CA -0.977 54.360 55.300 0.063 0.000 0.934 116 M CB 1.523 34.235 32.600 0.186 0.000 1.692 116 M HN 0.079 nan 8.290 nan 0.000 0.444 117 K N 4.793 125.220 120.400 0.044 0.000 2.339 117 K HA 0.363 4.683 4.320 0.000 0.000 0.286 117 K C -0.572 176.059 176.600 0.052 0.000 1.050 117 K CA -0.113 56.194 56.287 0.033 0.000 0.956 117 K CB 0.321 32.841 32.500 0.034 0.000 0.990 117 K HN 0.724 nan 8.250 nan 0.000 0.475 118 L N 3.195 124.442 121.223 0.039 0.000 2.456 118 L HA 0.416 4.756 4.340 0.000 0.000 0.257 118 L C 0.737 177.639 176.870 0.054 0.000 1.162 118 L CA -0.533 54.342 54.840 0.059 0.000 0.808 118 L CB 0.489 42.576 42.059 0.046 0.000 1.136 118 L HN 0.625 nan 8.230 nan 0.000 0.466 119 M N -0.877 118.760 119.600 0.062 0.000 2.658 119 M HA 0.516 4.996 4.480 0.000 0.000 0.295 119 M C -1.620 174.705 176.300 0.043 0.000 1.248 119 M CA -0.875 54.455 55.300 0.050 0.000 0.843 119 M CB 2.125 34.759 32.600 0.056 0.000 1.749 119 M HN 0.204 nan 8.290 nan 0.000 0.464 120 D N 1.505 121.924 120.400 0.032 0.000 2.280 120 D HA 0.640 5.280 4.640 0.000 0.000 0.243 120 D C -1.286 175.028 176.300 0.022 0.000 1.129 120 D CA 0.026 54.040 54.000 0.023 0.000 0.848 120 D CB 0.937 41.747 40.800 0.016 0.000 1.107 120 D HN 0.530 nan 8.370 nan 0.000 0.471 121 I N 2.321 122.900 120.570 0.016 0.000 2.533 121 I HA 0.233 4.403 4.170 0.000 0.000 0.290 121 I C -0.908 175.204 176.117 -0.007 0.000 1.056 121 I CA -0.873 60.434 61.300 0.012 0.000 1.057 121 I CB 2.116 40.126 38.000 0.017 0.000 1.240 121 I HN 0.217 nan 8.210 nan 0.000 0.423 122 D N 5.058 125.456 120.400 -0.003 0.000 2.472 122 D HA 0.317 4.957 4.640 0.000 0.000 0.234 122 D C -0.460 175.834 176.300 -0.011 0.000 1.088 122 D CA -0.096 53.894 54.000 -0.018 0.000 0.882 122 D CB 1.040 41.836 40.800 -0.007 0.000 1.037 122 D HN 0.526 nan 8.370 nan 0.000 0.520 123 S N 2.129 117.807 115.700 -0.037 0.000 2.593 123 S HA 0.473 4.943 4.470 0.000 0.000 0.297 123 S C 0.060 174.651 174.600 -0.015 0.000 1.112 123 S CA -0.968 57.229 58.200 -0.005 0.000 1.043 123 S CB 1.927 65.143 63.200 0.028 0.000 1.054 123 S HN 0.396 nan 8.310 nan 0.000 0.516 124 E N 0.987 121.205 120.200 0.030 0.000 2.089 124 E HA 0.158 4.508 4.350 0.000 0.000 0.284 124 E C -0.810 175.853 176.600 0.106 0.000 1.023 124 E CA -0.381 56.036 56.400 0.029 0.000 0.819 124 E CB 0.330 30.031 29.700 0.003 0.000 1.076 124 E HN 0.719 nan 8.360 nan 0.000 0.396 125 H N 4.921 123.952 119.070 -0.064 0.000 2.517 125 H HA 0.254 4.810 4.556 0.000 0.000 0.317 125 H C -0.155 175.126 175.328 -0.078 0.000 1.080 125 H CA -0.756 55.248 56.048 -0.075 0.000 1.301 125 H CB 0.994 30.720 29.762 -0.059 0.000 1.425 125 H HN 0.344 nan 8.280 nan 0.000 0.471 126 L N 2.198 123.399 121.223 -0.037 0.000 2.357 126 L HA 0.323 4.663 4.340 0.000 0.000 0.273 126 L C 1.025 177.842 176.870 -0.089 0.000 1.080 126 L CA -0.788 54.008 54.840 -0.074 0.000 0.803 126 L CB 1.214 43.195 42.059 -0.129 0.000 1.174 126 L HN 0.677 nan 8.230 nan 0.000 0.443 127 G N 3.087 111.847 108.800 -0.067 0.000 2.338 127 G HA2 0.553 4.513 3.960 0.000 0.000 0.295 127 G HA3 0.553 4.513 3.960 0.000 0.000 0.295 127 G C -0.470 174.376 174.900 -0.091 0.000 1.132 127 G CA -0.340 44.723 45.100 -0.062 0.000 0.922 127 G HN 0.455 nan 8.290 nan 0.000 0.427 128 I N 3.937 124.441 120.570 -0.109 0.000 2.359 128 I HA 0.208 4.378 4.170 0.000 0.000 0.284 128 I C -1.911 174.175 176.117 -0.052 0.000 1.018 128 I CA -1.669 59.557 61.300 -0.123 0.000 1.173 128 I CB 1.771 39.623 38.000 -0.247 0.000 1.326 128 I HN 0.301 nan 8.210 nan 0.000 0.462 129 P HA 0.066 nan 4.420 nan 0.000 0.268 129 P C -0.511 176.784 177.300 -0.008 0.000 1.205 129 P CA -0.287 62.797 63.100 -0.027 0.000 0.771 129 P CB 0.525 32.200 31.700 -0.042 0.000 0.858 130 D N 1.487 121.885 120.400 -0.004 0.000 2.608 130 D HA 0.316 4.956 4.640 0.000 0.000 0.224 130 D C -0.058 176.227 176.300 -0.026 0.000 1.123 130 D CA -0.028 53.979 54.000 0.012 0.000 1.030 130 D CB -0.551 40.257 40.800 0.013 0.000 1.093 130 D HN 0.383 nan 8.370 nan 0.000 0.497 131 A N 2.332 125.099 122.820 -0.088 0.000 2.287 131 A HA 0.467 4.787 4.320 0.000 0.000 0.273 131 A C 0.273 177.728 177.584 -0.214 0.000 1.091 131 A CA -0.535 51.375 52.037 -0.212 0.000 0.817 131 A CB 0.584 19.345 19.000 -0.398 0.000 1.069 131 A HN 0.387 nan 8.150 nan 0.000 0.492 132 E N 0.014 120.101 120.200 -0.188 0.000 2.081 132 E HA 0.477 4.827 4.350 0.000 0.000 0.276 132 E C -1.517 175.022 176.600 -0.102 0.000 0.950 132 E CA -0.055 56.311 56.400 -0.056 0.000 0.776 132 E CB 0.229 29.927 29.700 -0.002 0.000 1.094 132 E HN 0.459 nan 8.360 nan 0.000 0.402 133 Y N 1.596 121.902 120.300 0.009 0.000 2.314 133 Y HA 0.075 4.625 4.550 0.000 0.000 0.334 133 Y C 1.554 177.522 175.900 0.115 0.000 1.266 133 Y CA 0.356 58.454 58.100 -0.003 0.000 1.391 133 Y CB 0.651 39.087 38.460 -0.040 0.000 1.306 133 Y HN 0.698 nan 8.280 nan 0.000 0.558 134 H N -0.671 118.481 119.070 0.137 0.000 2.428 134 H HA 0.085 4.641 4.556 0.000 0.000 0.296 134 H C -0.051 175.315 175.328 0.062 0.000 1.062 134 H CA 0.672 56.762 56.048 0.071 0.000 1.350 134 H CB 0.445 30.238 29.762 0.052 0.000 1.403 134 H HN 0.325 nan 8.280 nan 0.000 0.533 135 S N 0.346 116.164 115.700 0.197 0.000 2.547 135 S HA 0.472 4.942 4.470 0.000 0.000 0.281 135 S C -0.866 173.757 174.600 0.038 0.000 1.118 135 S CA -0.678 57.577 58.200 0.091 0.000 0.947 135 S CB 2.123 65.361 63.200 0.062 0.000 1.053 135 S HN 0.109 nan 8.310 nan 0.000 0.482 136 I N 2.520 123.090 120.570 -0.001 0.000 2.499 136 I HA 0.462 4.632 4.170 0.000 0.000 0.288 136 I C -1.152 174.926 176.117 -0.064 0.000 1.048 136 I CA -0.828 60.438 61.300 -0.057 0.000 1.062 136 I CB 2.061 40.033 38.000 -0.046 0.000 1.238 136 I HN 0.254 nan 8.210 nan 0.000 0.426 137 V N 6.616 126.470 119.914 -0.099 0.000 2.378 137 V HA 0.453 4.573 4.120 0.000 0.000 0.288 137 V C -0.089 175.936 176.094 -0.114 0.000 1.016 137 V CA -0.622 61.632 62.300 -0.076 0.000 0.840 137 V CB 1.646 33.443 31.823 -0.043 0.000 0.994 137 V HN 0.636 nan 8.190 nan 0.000 0.431 138 R N 6.458 126.907 120.500 -0.085 0.000 2.265 138 R HA 0.801 5.141 4.340 0.000 0.000 0.328 138 R C -0.346 175.916 176.300 -0.063 0.000 0.969 138 R CA -0.278 55.762 56.100 -0.100 0.000 0.832 138 R CB 1.533 31.786 30.300 -0.078 0.000 1.139 138 R HN 0.862 nan 8.270 nan 0.000 0.457 139 M N 0.638 120.191 119.600 -0.078 0.000 2.716 139 M HA 0.646 5.126 4.480 0.000 0.000 0.278 139 M C -2.797 173.492 176.300 -0.018 0.000 1.281 139 M CA -2.751 52.534 55.300 -0.024 0.000 0.814 139 M CB 2.213 34.824 32.600 0.019 0.000 1.719 139 M HN 0.066 nan 8.290 nan 0.000 0.457 140 P HA 0.157 nan 4.420 nan 0.000 0.271 140 P C 0.324 177.670 177.300 0.077 0.000 1.220 140 P CA -0.078 63.044 63.100 0.037 0.000 0.768 140 P CB 0.992 32.715 31.700 0.038 0.000 0.848 141 S N 2.388 118.147 115.700 0.099 0.000 2.383 141 S HA -0.154 4.316 4.470 0.000 0.000 0.229 141 S C 2.175 176.892 174.600 0.194 0.000 1.030 141 S CA 1.458 59.777 58.200 0.198 0.000 1.002 141 S CB -1.675 61.687 63.200 0.269 0.000 0.829 141 S HN 0.517 nan 8.310 nan 0.000 0.467 142 G N 1.602 110.470 108.800 0.113 0.000 2.418 142 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 142 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 142 G C 1.412 176.337 174.900 0.041 0.000 1.158 142 G CA 1.033 46.172 45.100 0.066 0.000 0.771 142 G HN 0.593 nan 8.290 nan 0.000 0.545 143 E N 0.083 120.312 120.200 0.048 0.000 2.077 143 E HA -0.125 4.225 4.350 0.000 0.000 0.193 143 E C 1.987 178.587 176.600 -0.001 0.000 0.989 143 E CA 0.758 57.168 56.400 0.017 0.000 0.800 143 E CB -0.547 29.170 29.700 0.028 0.000 0.746 143 E HN 0.329 nan 8.360 nan 0.000 0.452 144 F N 0.306 120.200 119.950 -0.094 0.000 2.234 144 F HA -0.075 4.452 4.527 0.000 0.000 0.299 144 F C 2.443 178.172 175.800 -0.118 0.000 1.087 144 F CA 1.559 59.468 58.000 -0.151 0.000 1.340 144 F CB -0.760 38.190 39.000 -0.084 0.000 1.031 144 F HN 0.083 nan 8.300 nan 0.000 0.500 145 S N 0.107 115.738 115.700 -0.115 0.000 2.368 145 S HA -0.163 4.307 4.470 0.000 0.000 0.224 145 S C 2.249 176.713 174.600 -0.226 0.000 1.029 145 S CA 1.307 59.397 58.200 -0.183 0.000 0.988 145 S CB -0.242 62.940 63.200 -0.031 0.000 0.838 145 S HN 0.475 nan 8.310 nan 0.000 0.462 146 R N 0.227 120.629 120.500 -0.163 0.000 2.075 146 R HA 0.099 4.439 4.340 0.000 0.000 0.232 146 R C 2.293 178.473 176.300 -0.200 0.000 1.126 146 R CA 1.585 57.598 56.100 -0.146 0.000 0.963 146 R CB -0.413 29.831 30.300 -0.093 0.000 0.858 146 R HN 0.455 nan 8.270 nan 0.000 0.435 147 I N 0.097 120.498 120.570 -0.281 0.000 2.226 147 I HA -0.364 3.806 4.170 0.000 0.000 0.245 147 I C 2.297 178.201 176.117 -0.354 0.000 1.100 147 I CA 1.095 62.190 61.300 -0.342 0.000 1.374 147 I CB -0.309 37.365 38.000 -0.544 0.000 1.057 147 I HN 0.284 nan 8.210 nan 0.000 0.413 148 C N 0.441 119.452 119.300 -0.482 0.000 2.453 148 C HA -0.159 4.301 4.460 0.000 0.000 0.277 148 C C 2.849 177.693 174.990 -0.243 0.000 1.262 148 C CA 0.790 59.569 59.018 -0.398 0.000 1.718 148 C CB -0.890 26.518 27.740 -0.554 0.000 2.031 148 C HN 0.451 nan 8.230 nan 0.000 0.480 149 K N 0.889 121.156 120.400 -0.222 0.000 2.026 149 K HA -0.182 4.138 4.320 0.000 0.000 0.208 149 K C 1.517 178.048 176.600 -0.115 0.000 1.048 149 K CA 1.998 58.195 56.287 -0.150 0.000 0.929 149 K CB -0.233 32.189 32.500 -0.130 0.000 0.713 149 K HN 0.374 nan 8.250 nan 0.000 0.439 150 D N 0.907 121.237 120.400 -0.117 0.000 2.084 150 D HA -0.165 4.475 4.640 0.000 0.000 0.194 150 D C 2.020 178.279 176.300 -0.067 0.000 0.990 150 D CA 1.128 55.078 54.000 -0.083 0.000 0.826 150 D CB -0.250 40.501 40.800 -0.081 0.000 0.971 150 D HN 0.215 nan 8.370 nan 0.000 0.453 151 L N 1.005 122.183 121.223 -0.077 0.000 2.046 151 L HA -0.162 4.178 4.340 0.000 0.000 0.208 151 L C 2.438 179.286 176.870 -0.038 0.000 1.077 151 L CA 1.423 56.238 54.840 -0.042 0.000 0.747 151 L CB -0.675 41.369 42.059 -0.025 0.000 0.896 151 L HN 0.079 nan 8.230 nan 0.000 0.432 152 S N -0.930 114.734 115.700 -0.060 0.000 2.500 152 S HA -0.132 4.338 4.470 0.000 0.000 0.239 152 S C 1.912 176.485 174.600 -0.045 0.000 0.989 152 S CA 0.997 59.165 58.200 -0.053 0.000 0.951 152 S CB -0.475 62.679 63.200 -0.077 0.000 0.759 152 S HN 0.545 nan 8.310 nan 0.000 0.523 153 S N 0.342 116.016 115.700 -0.044 0.000 2.558 153 S HA 0.258 4.728 4.470 0.000 0.000 0.217 153 S C 1.433 176.019 174.600 -0.024 0.000 0.975 153 S CA -0.168 58.011 58.200 -0.035 0.000 0.912 153 S CB -0.297 62.880 63.200 -0.038 0.000 0.776 153 S HN 0.451 nan 8.310 nan 0.000 0.526 154 I N 1.043 121.601 120.570 -0.020 0.000 3.445 154 I HA 0.411 4.581 4.170 0.000 0.000 0.288 154 I C 1.347 177.461 176.117 -0.005 0.000 1.198 154 I CA 0.759 62.053 61.300 -0.010 0.000 1.417 154 I CB -0.725 37.272 38.000 -0.004 0.000 1.205 154 I HN 0.494 nan 8.210 nan 0.000 0.448 155 G N -0.058 108.739 108.800 -0.005 0.000 2.600 155 G HA2 0.317 4.277 3.960 0.000 0.000 0.293 155 G HA3 0.317 4.277 3.960 0.000 0.000 0.293 155 G C -0.745 174.156 174.900 0.002 0.000 1.408 155 G CA -0.226 44.875 45.100 0.002 0.000 0.782 155 G HN -0.110 nan 8.290 nan 0.000 0.482 156 D N -0.426 119.980 120.400 0.010 0.000 2.301 156 D HA 0.151 4.791 4.640 0.000 0.000 0.206 156 D C 0.755 177.077 176.300 0.037 0.000 0.979 156 D CA 1.126 55.136 54.000 0.016 0.000 0.874 156 D CB 0.526 41.337 40.800 0.018 0.000 0.968 156 D HN 0.257 nan 8.370 nan 0.000 0.510 157 T N 0.563 115.143 114.554 0.042 0.000 2.823 157 T HA 0.431 4.781 4.350 0.000 0.000 0.279 157 T C -0.535 174.212 174.700 0.078 0.000 0.998 157 T CA -0.544 61.593 62.100 0.062 0.000 0.994 157 T CB 2.914 71.805 68.868 0.038 0.000 0.960 157 T HN -0.264 nan 8.240 nan 0.000 0.448 158 V N 4.484 124.475 119.914 0.128 0.000 2.417 158 V HA 0.547 4.667 4.120 0.000 0.000 0.291 158 V C -0.652 175.544 176.094 0.171 0.000 1.024 158 V CA -0.551 61.851 62.300 0.170 0.000 0.861 158 V CB 1.357 33.325 31.823 0.242 0.000 0.985 158 V HN 0.734 nan 8.190 nan 0.000 0.436 159 V N 8.712 128.696 119.914 0.116 0.000 2.348 159 V HA 0.433 4.553 4.120 0.000 0.000 0.270 159 V C 0.204 176.335 176.094 0.062 0.000 1.037 159 V CA -0.249 62.085 62.300 0.057 0.000 0.872 159 V CB 1.046 32.878 31.823 0.016 0.000 1.002 159 V HN 0.684 nan 8.190 nan 0.000 0.464 160 I N 5.294 125.909 120.570 0.074 0.000 2.321 160 I HA 0.513 4.683 4.170 0.000 0.000 0.291 160 I C 0.205 176.271 176.117 -0.084 0.000 0.998 160 I CA 0.085 61.341 61.300 -0.073 0.000 1.227 160 I CB 1.578 39.606 38.000 0.047 0.000 1.368 160 I HN 0.703 nan 8.210 nan 0.000 0.466 161 S N 5.519 121.122 115.700 -0.161 0.000 2.575 161 S HA 0.713 5.183 4.470 0.000 0.000 0.278 161 S C -0.941 173.595 174.600 -0.108 0.000 1.139 161 S CA -0.723 57.423 58.200 -0.090 0.000 0.954 161 S CB 1.910 65.079 63.200 -0.052 0.000 1.054 161 S HN 0.248 nan 8.310 nan 0.000 0.483 162 V N 3.212 123.088 119.914 -0.063 0.000 2.459 162 V HA 0.830 4.950 4.120 0.000 0.000 0.295 162 V C 0.542 176.623 176.094 -0.021 0.000 1.029 162 V CA -0.156 62.114 62.300 -0.050 0.000 0.874 162 V CB 1.191 32.992 31.823 -0.035 0.000 0.985 162 V HN 1.205 nan 8.190 nan 0.000 0.438 163 T N 0.644 115.187 114.554 -0.019 0.000 2.669 163 T HA 0.427 4.777 4.350 0.000 0.000 0.283 163 T C 0.648 175.344 174.700 -0.007 0.000 1.019 163 T CA -0.497 61.597 62.100 -0.009 0.000 1.039 163 T CB 1.746 70.609 68.868 -0.009 0.000 1.374 163 T HN 0.632 nan 8.240 nan 0.000 0.523 164 K N -0.035 120.362 120.400 -0.005 0.000 2.486 164 K HA 0.069 4.389 4.320 0.000 0.000 0.194 164 K C 0.862 177.462 176.600 -0.000 0.000 1.033 164 K CA 0.632 56.917 56.287 -0.003 0.000 1.004 164 K CB 0.032 32.530 32.500 -0.003 0.000 0.798 164 K HN 0.414 nan 8.250 nan 0.000 0.495 165 E N 1.186 121.386 120.200 -0.001 0.000 2.478 165 E HA 0.125 4.475 4.350 0.000 0.000 0.194 165 E C 0.914 177.517 176.600 0.006 0.000 1.045 165 E CA 0.665 57.067 56.400 0.003 0.000 0.868 165 E CB 0.699 30.401 29.700 0.003 0.000 0.885 165 E HN 0.527 nan 8.360 nan 0.000 0.505 166 G N 0.171 108.971 108.800 0.001 0.000 2.316 166 G HA2 -0.117 3.843 3.960 0.000 0.000 0.349 166 G HA3 -0.117 3.843 3.960 0.000 0.000 0.349 166 G C -1.452 173.438 174.900 -0.016 0.000 1.274 166 G CA -0.372 44.730 45.100 0.004 0.000 1.018 166 G HN 0.119 nan 8.290 nan 0.000 0.486 167 V N 0.571 120.477 119.914 -0.014 0.000 2.398 167 V HA 0.795 4.915 4.120 0.000 0.000 0.286 167 V C 0.159 176.189 176.094 -0.106 0.000 1.026 167 V CA -0.176 62.067 62.300 -0.096 0.000 0.868 167 V CB 1.129 32.887 31.823 -0.107 0.000 0.982 167 V HN 0.993 nan 8.190 nan 0.000 0.443 168 K N 5.960 126.245 120.400 -0.193 0.000 2.244 168 K HA 0.563 4.883 4.320 0.000 0.000 0.260 168 K C -1.681 174.776 176.600 -0.237 0.000 0.951 168 K CA -0.519 55.707 56.287 -0.101 0.000 0.826 168 K CB 1.293 33.775 32.500 -0.029 0.000 1.108 168 K HN 0.578 nan 8.250 nan 0.000 0.433 169 F N 2.126 122.115 119.950 0.064 0.000 2.402 169 F HA 0.354 4.881 4.527 0.000 0.000 0.355 169 F C 0.010 175.840 175.800 0.049 0.000 1.123 169 F CA -0.451 57.593 58.000 0.073 0.000 1.021 169 F CB 2.109 41.156 39.000 0.078 0.000 1.160 169 F HN 0.351 nan 8.300 nan 0.000 0.451 170 S N 1.638 117.446 115.700 0.180 0.000 2.566 170 S HA 0.799 5.269 4.470 0.000 0.000 0.298 170 S C -0.443 174.215 174.600 0.097 0.000 1.083 170 S CA -0.593 57.674 58.200 0.112 0.000 0.978 170 S CB 2.243 65.481 63.200 0.063 0.000 1.073 170 S HN 0.638 nan 8.310 nan 0.000 0.491 171 T N 0.577 115.172 114.554 0.068 0.000 2.792 171 T HA 0.768 5.118 4.350 0.000 0.000 0.303 171 T C -2.081 172.638 174.700 0.032 0.000 1.310 171 T CA -0.273 61.857 62.100 0.050 0.000 1.007 171 T CB 1.456 70.353 68.868 0.047 0.000 1.335 171 T HN 0.932 nan 8.240 nan 0.000 0.504 172 A N 0.630 123.464 122.820 0.023 0.000 2.547 172 A HA 0.922 5.242 4.320 0.000 0.000 0.297 172 A C -0.168 177.423 177.584 0.011 0.000 1.056 172 A CA 0.028 52.074 52.037 0.016 0.000 0.688 172 A CB 1.441 20.449 19.000 0.014 0.000 1.282 172 A HN 1.418 nan 8.150 nan 0.000 0.400 173 G N -0.336 108.469 108.800 0.008 0.000 2.706 173 G HA2 0.506 4.466 3.960 0.000 0.000 0.307 173 G HA3 0.506 4.466 3.960 0.000 0.000 0.307 173 G C -0.501 174.401 174.900 0.003 0.000 1.307 173 G CA 0.059 45.162 45.100 0.004 0.000 0.790 173 G HN 0.380 nan 8.290 nan 0.000 0.503 174 D N -0.074 120.327 120.400 0.001 0.000 2.104 174 D HA -0.134 4.506 4.640 0.000 0.000 0.194 174 D C 2.467 178.767 176.300 -0.000 0.000 0.994 174 D CA 1.747 55.747 54.000 -0.000 0.000 0.830 174 D CB -0.106 40.693 40.800 -0.001 0.000 0.959 174 D HN 0.455 nan 8.370 nan 0.000 0.452 175 I N -2.524 118.045 120.570 -0.001 0.000 3.291 175 I HA 0.253 4.423 4.170 0.000 0.000 0.279 175 I C 0.960 177.077 176.117 0.000 0.000 1.294 175 I CA 0.628 61.927 61.300 -0.002 0.000 1.428 175 I CB 0.108 38.106 38.000 -0.004 0.000 1.070 175 I HN 0.015 nan 8.210 nan 0.000 0.478 176 G N 0.738 109.539 108.800 0.002 0.000 2.350 176 G HA2 0.218 4.178 3.960 0.000 0.000 0.282 176 G HA3 0.218 4.178 3.960 0.000 0.000 0.282 176 G C -0.669 174.235 174.900 0.007 0.000 1.314 176 G CA -0.236 44.867 45.100 0.004 0.000 0.915 176 G HN 0.395 nan 8.290 nan 0.000 0.499 177 T N -2.075 112.484 114.554 0.009 0.000 2.940 177 T HA 0.972 5.322 4.350 0.000 0.000 0.288 177 T C -0.091 174.619 174.700 0.016 0.000 1.033 177 T CA 0.284 62.392 62.100 0.014 0.000 1.033 177 T CB 1.923 70.799 68.868 0.014 0.000 1.079 177 T HN 2.396 nan 8.240 nan 0.000 0.496 178 A N 2.269 125.104 122.820 0.024 0.000 2.513 178 A HA 0.735 5.055 4.320 0.000 0.000 0.296 178 A C -1.091 176.521 177.584 0.047 0.000 1.052 178 A CA -1.123 50.931 52.037 0.029 0.000 0.714 178 A CB 1.142 20.154 19.000 0.021 0.000 1.279 178 A HN 1.226 nan 8.150 nan 0.000 0.397 179 N N 0.532 119.263 118.700 0.053 0.000 2.235 179 N HA 0.722 5.462 4.740 0.000 0.000 0.293 179 N C -1.534 174.030 175.510 0.090 0.000 1.083 179 N CA -0.582 52.516 53.050 0.080 0.000 0.801 179 N CB 1.426 39.952 38.487 0.065 0.000 1.559 179 N HN 0.441 nan 8.380 nan 0.000 0.472 180 I N 1.613 122.270 120.570 0.145 0.000 2.439 180 I HA 0.348 4.518 4.170 0.000 0.000 0.283 180 I C -0.865 175.378 176.117 0.210 0.000 1.023 180 I CA -1.187 60.205 61.300 0.152 0.000 1.100 180 I CB 1.888 39.970 38.000 0.136 0.000 1.238 180 I HN 0.315 nan 8.210 nan 0.000 0.445 181 V N 7.401 127.397 119.914 0.136 0.000 2.394 181 V HA 0.438 4.558 4.120 0.000 0.000 0.282 181 V C 0.024 176.191 176.094 0.121 0.000 1.031 181 V CA -0.438 61.934 62.300 0.120 0.000 0.881 181 V CB 1.682 33.545 31.823 0.067 0.000 0.982 181 V HN 0.487 nan 8.190 nan 0.000 0.451 182 L N 5.943 127.252 121.223 0.143 0.000 2.322 182 L HA 0.685 5.026 4.340 0.000 0.000 0.281 182 L C -0.066 176.852 176.870 0.079 0.000 1.014 182 L CA -0.531 54.383 54.840 0.124 0.000 0.815 182 L CB 1.983 44.153 42.059 0.185 0.000 1.247 182 L HN 0.617 nan 8.230 nan 0.000 0.421 183 R N 1.226 121.760 120.500 0.057 0.000 2.919 183 R HA 0.488 4.828 4.340 0.000 0.000 0.260 183 R C -1.033 175.287 176.300 0.032 0.000 1.067 183 R CA -0.838 55.285 56.100 0.037 0.000 1.003 183 R CB 1.336 31.653 30.300 0.029 0.000 1.192 183 R HN 0.459 nan 8.270 nan 0.000 0.488 184 Q N 0.652 120.465 119.800 0.023 0.000 2.340 184 Q HA 0.120 4.460 4.340 0.000 0.000 0.249 184 Q C -0.304 175.706 176.000 0.016 0.000 0.957 184 Q CA -0.121 55.693 55.803 0.018 0.000 0.882 184 Q CB 1.041 29.786 28.738 0.012 0.000 1.235 184 Q HN 0.439 nan 8.270 nan 0.000 0.439 185 N N -0.150 118.559 118.700 0.015 0.000 2.379 185 N HA 0.062 4.802 4.740 0.000 0.000 0.260 185 N C 0.519 176.035 175.510 0.009 0.000 1.254 185 N CA -0.260 52.798 53.050 0.013 0.000 0.958 185 N CB 0.901 39.396 38.487 0.012 0.000 1.208 185 N HN 0.421 nan 8.380 nan 0.000 0.532 186 T N -0.605 113.954 114.554 0.008 0.000 2.720 186 T HA -0.103 4.247 4.350 0.000 0.000 0.268 186 T C 0.684 175.387 174.700 0.005 0.000 1.037 186 T CA 1.638 63.741 62.100 0.006 0.000 1.144 186 T CB -0.289 68.582 68.868 0.006 0.000 0.864 186 T HN 0.820 nan 8.240 nan 0.000 0.444 187 T N -2.008 112.549 114.554 0.005 0.000 2.843 187 T HA 0.525 4.875 4.350 0.000 0.000 0.302 187 T C -0.992 173.711 174.700 0.005 0.000 1.232 187 T CA -0.907 61.195 62.100 0.004 0.000 1.009 187 T CB 1.828 70.698 68.868 0.004 0.000 1.254 187 T HN -0.211 nan 8.240 nan 0.000 0.504 188 V N 3.260 123.176 119.914 0.004 0.000 2.267 188 V HA 0.242 4.362 4.120 0.000 0.000 0.254 188 V C 0.729 176.825 176.094 0.004 0.000 1.144 188 V CA -0.194 62.109 62.300 0.004 0.000 0.992 188 V CB -0.054 31.771 31.823 0.002 0.000 1.199 188 V HN 1.015 nan 8.190 nan 0.000 0.493 189 D N 3.413 123.816 120.400 0.005 0.000 2.349 189 D HA 0.072 4.712 4.640 0.000 0.000 0.214 189 D C 0.362 176.665 176.300 0.005 0.000 1.063 189 D CA -0.058 53.945 54.000 0.004 0.000 0.847 189 D CB 0.559 41.361 40.800 0.004 0.000 0.933 189 D HN 0.666 nan 8.370 nan 0.000 0.513 190 K N -1.829 118.574 120.400 0.005 0.000 2.660 190 K HA 0.259 4.579 4.320 0.000 0.000 0.285 190 K C -2.897 173.707 176.600 0.007 0.000 0.997 190 K CA -1.188 55.102 56.287 0.006 0.000 0.861 190 K CB 0.841 33.345 32.500 0.006 0.000 1.469 190 K HN -0.455 nan 8.250 nan 0.000 0.395 191 P HA -0.280 nan 4.420 nan 0.000 0.216 191 P C 1.040 178.347 177.300 0.012 0.000 1.157 191 P CA 1.699 64.805 63.100 0.010 0.000 0.880 191 P CB 0.176 31.883 31.700 0.011 0.000 0.791 192 E N -0.642 119.565 120.200 0.012 0.000 2.209 192 E HA -0.205 4.145 4.350 0.000 0.000 0.196 192 E C 0.400 177.009 176.600 0.016 0.000 0.993 192 E CA 1.157 57.566 56.400 0.014 0.000 0.819 192 E CB -0.269 29.438 29.700 0.011 0.000 0.745 192 E HN 0.209 nan 8.360 nan 0.000 0.477 193 D N -0.473 119.935 120.400 0.013 0.000 2.368 193 D HA 0.126 4.766 4.640 0.000 0.000 0.218 193 D C -0.333 175.975 176.300 0.012 0.000 1.112 193 D CA 0.147 54.155 54.000 0.014 0.000 0.834 193 D CB 0.873 41.680 40.800 0.012 0.000 0.953 193 D HN 0.126 nan 8.370 nan 0.000 0.505 194 A N 1.509 124.335 122.820 0.011 0.000 3.051 194 A HA 0.276 4.596 4.320 0.000 0.000 0.257 194 A C 0.447 178.034 177.584 0.005 0.000 1.785 194 A CA -0.255 51.786 52.037 0.006 0.000 1.420 194 A CB -1.104 17.898 19.000 0.003 0.000 1.063 194 A HN 0.360 nan 8.150 nan 0.000 0.630 195 I N 0.342 120.918 120.570 0.010 0.000 2.404 195 I HA 0.673 4.843 4.170 0.000 0.000 0.293 195 I C -1.493 174.627 176.117 0.006 0.000 0.992 195 I CA -0.719 60.588 61.300 0.012 0.000 1.149 195 I CB 1.919 39.938 38.000 0.031 0.000 1.315 195 I HN -0.008 nan 8.210 nan 0.000 0.446 196 V N 8.213 128.124 119.914 -0.004 0.000 2.525 196 V HA 0.457 4.577 4.120 0.000 0.000 0.299 196 V C -0.203 175.885 176.094 -0.011 0.000 1.034 196 V CA -0.382 61.913 62.300 -0.008 0.000 0.863 196 V CB 1.690 33.504 31.823 -0.016 0.000 0.999 196 V HN 0.578 nan 8.190 nan 0.000 0.423 197 I N 4.183 124.751 120.570 -0.004 0.000 2.390 197 I HA 0.450 4.620 4.170 0.000 0.000 0.283 197 I C -0.082 176.032 176.117 -0.005 0.000 1.016 197 I CA -0.335 60.962 61.300 -0.006 0.000 1.151 197 I CB 1.554 39.555 38.000 0.002 0.000 1.293 197 I HN 0.592 nan 8.210 nan 0.000 0.458 198 E N 6.951 127.146 120.200 -0.008 0.000 2.109 198 E HA 0.433 4.783 4.350 0.000 0.000 0.278 198 E C -0.677 175.930 176.600 0.010 0.000 0.954 198 E CA -0.585 55.815 56.400 0.000 0.000 0.779 198 E CB 2.012 31.712 29.700 0.000 0.000 1.093 198 E HN 0.365 nan 8.360 nan 0.000 0.401 199 M N 4.113 123.719 119.600 0.011 0.000 2.134 199 M HA 0.294 4.774 4.480 0.000 0.000 0.310 199 M C -0.675 175.632 176.300 0.012 0.000 0.966 199 M CA -0.388 54.922 55.300 0.018 0.000 0.922 199 M CB 1.085 33.690 32.600 0.008 0.000 1.537 199 M HN 0.423 nan 8.290 nan 0.000 0.424 200 N N 2.828 121.540 118.700 0.020 0.000 2.349 200 N HA 0.096 4.836 4.740 0.000 0.000 0.180 200 N C -0.642 174.836 175.510 -0.053 0.000 1.024 200 N CA 0.724 53.766 53.050 -0.012 0.000 0.869 200 N CB 0.476 38.961 38.487 -0.004 0.000 1.022 200 N HN 0.626 nan 8.380 nan 0.000 0.433 201 E N -0.392 119.779 120.200 -0.048 0.000 2.308 201 E HA 0.412 4.762 4.350 0.000 0.000 0.275 201 E C -2.769 173.839 176.600 0.013 0.000 0.890 201 E CA -1.887 54.465 56.400 -0.079 0.000 0.754 201 E CB 2.742 32.276 29.700 -0.278 0.000 1.207 201 E HN -0.092 nan 8.360 nan 0.000 0.426 202 P HA -0.024 nan 4.420 nan 0.000 0.264 202 P C -1.123 176.213 177.300 0.059 0.000 1.183 202 P CA 0.160 63.275 63.100 0.025 0.000 0.763 202 P CB 0.458 32.163 31.700 0.008 0.000 0.807 203 V N 2.210 122.157 119.914 0.055 0.000 2.760 203 V HA 0.589 4.709 4.120 0.000 0.000 0.309 203 V C -0.287 175.827 176.094 0.032 0.000 1.077 203 V CA -0.501 61.841 62.300 0.070 0.000 0.910 203 V CB 2.172 34.056 31.823 0.101 0.000 1.008 203 V HN 0.455 nan 8.190 nan 0.000 0.424 204 S N 4.732 120.446 115.700 0.024 0.000 2.733 204 S HA 0.853 5.323 4.470 0.000 0.000 0.294 204 S C -1.256 173.328 174.600 -0.026 0.000 1.149 204 S CA -0.355 57.843 58.200 -0.004 0.000 1.034 204 S CB 0.597 63.789 63.200 -0.013 0.000 1.015 204 S HN 0.632 nan 8.310 nan 0.000 0.486 205 L N 2.663 123.857 121.223 -0.048 0.000 2.376 205 L HA 0.628 4.968 4.340 0.000 0.000 0.258 205 L C -0.518 176.129 176.870 -0.372 0.000 1.013 205 L CA -0.816 53.893 54.840 -0.218 0.000 0.822 205 L CB 2.644 44.573 42.059 -0.217 0.000 1.388 205 L HN 0.505 nan 8.230 nan 0.000 0.413 206 S N 0.905 116.252 115.700 -0.588 0.000 2.454 206 S HA 0.783 5.253 4.470 0.000 0.000 0.306 206 S C -1.092 173.071 174.600 -0.728 0.000 1.100 206 S CA -0.399 57.533 58.200 -0.446 0.000 1.087 206 S CB 0.944 64.013 63.200 -0.218 0.000 1.019 206 S HN 0.249 nan 8.310 nan 0.000 0.480 207 F N 0.725 120.717 119.950 0.069 0.000 2.620 207 F HA 0.685 5.212 4.527 0.000 0.000 0.320 207 F C 0.241 176.085 175.800 0.073 0.000 1.069 207 F CA -1.255 56.791 58.000 0.076 0.000 0.953 207 F CB 1.192 40.256 39.000 0.108 0.000 1.322 207 F HN 0.558 nan 8.300 nan 0.000 0.479 208 A N 2.069 125.067 122.820 0.298 0.000 2.310 208 A HA 0.443 4.763 4.320 0.000 0.000 0.300 208 A C 0.925 178.612 177.584 0.171 0.000 1.269 208 A CA -0.307 51.863 52.037 0.221 0.000 0.909 208 A CB -0.168 19.018 19.000 0.309 0.000 1.144 208 A HN 0.956 nan 8.150 nan 0.000 0.540 209 L N 2.089 123.364 121.223 0.088 0.000 2.081 209 L HA -0.242 4.098 4.340 0.000 0.000 0.212 209 L C 2.786 179.600 176.870 -0.092 0.000 1.080 209 L CA 2.035 56.873 54.840 -0.004 0.000 0.754 209 L CB -0.342 41.706 42.059 -0.019 0.000 0.893 209 L HN 0.953 nan 8.230 nan 0.000 0.433 210 R N -0.680 119.766 120.500 -0.090 0.000 2.117 210 R HA -0.236 4.104 4.340 0.000 0.000 0.243 210 R C 2.213 178.296 176.300 -0.362 0.000 1.143 210 R CA 1.862 57.833 56.100 -0.214 0.000 0.968 210 R CB -0.356 29.806 30.300 -0.230 0.000 0.863 210 R HN 0.294 nan 8.270 nan 0.000 0.444 211 Y N -0.126 120.007 120.300 -0.278 0.000 2.243 211 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 211 Y C 2.475 177.711 175.900 -1.108 0.000 1.124 211 Y CA 1.042 58.822 58.100 -0.533 0.000 1.159 211 Y CB -0.059 38.168 38.460 -0.389 0.000 1.008 211 Y HN -0.013 nan 8.280 nan 0.000 0.527 212 M N -0.015 119.194 119.600 -0.651 0.000 2.108 212 M HA -0.235 4.245 4.480 0.000 0.000 0.261 212 M C 1.467 177.523 176.300 -0.407 0.000 1.066 212 M CA 1.355 56.310 55.300 -0.574 0.000 1.107 212 M CB -1.100 31.388 32.600 -0.185 0.000 1.356 212 M HN 0.298 nan 8.290 nan 0.000 0.406 213 N N -0.104 118.394 118.700 -0.337 0.000 2.381 213 N HA -0.088 4.652 4.740 0.000 0.000 0.182 213 N C 1.859 177.239 175.510 -0.217 0.000 1.025 213 N CA 0.992 53.893 53.050 -0.248 0.000 0.888 213 N CB -0.199 38.164 38.487 -0.208 0.000 0.965 213 N HN 0.283 nan 8.380 nan 0.000 0.438 214 S N -0.298 115.228 115.700 -0.290 0.000 2.414 214 S HA 0.051 4.521 4.470 0.000 0.000 0.227 214 S C 1.477 176.013 174.600 -0.107 0.000 1.022 214 S CA 0.306 58.401 58.200 -0.176 0.000 0.958 214 S CB -0.113 62.993 63.200 -0.157 0.000 0.797 214 S HN 0.106 nan 8.310 nan 0.000 0.493 215 F N 2.600 122.329 119.950 -0.369 0.000 2.171 215 F HA -0.015 4.512 4.527 0.000 0.000 0.300 215 F C 2.839 178.422 175.800 -0.360 0.000 1.090 215 F CA 1.369 58.905 58.000 -0.772 0.000 1.293 215 F CB -1.948 36.748 39.000 -0.507 0.000 1.013 215 F HN 0.335 nan 8.300 nan 0.000 0.486 216 T N -2.240 112.347 114.554 0.055 0.000 3.139 216 T HA -0.119 4.231 4.350 0.000 0.000 0.267 216 T C 1.510 176.178 174.700 -0.053 0.000 1.164 216 T CA 0.592 62.728 62.100 0.061 0.000 1.075 216 T CB -0.305 68.563 68.868 0.001 0.000 0.904 216 T HN 0.004 nan 8.240 nan 0.000 0.540 217 K N 1.147 121.499 120.400 -0.080 0.000 2.504 217 K HA 0.316 4.636 4.320 0.000 0.000 0.195 217 K C 2.033 178.573 176.600 -0.099 0.000 1.036 217 K CA 0.777 57.026 56.287 -0.064 0.000 0.984 217 K CB -0.437 32.047 32.500 -0.026 0.000 0.788 217 K HN 0.583 nan 8.250 nan 0.000 0.488 218 A N 0.533 123.215 122.820 -0.231 0.000 2.238 218 A HA 0.018 4.338 4.320 0.000 0.000 0.210 218 A C 1.909 179.218 177.584 -0.460 0.000 1.179 218 A CA 0.547 52.350 52.037 -0.390 0.000 0.827 218 A CB -0.388 18.248 19.000 -0.607 0.000 0.856 218 A HN 0.170 nan 8.150 nan 0.000 0.488 219 T N 1.988 116.376 114.554 -0.277 0.000 2.649 219 T HA -0.144 4.206 4.350 0.000 0.000 0.268 219 T C -0.318 174.395 174.700 0.021 0.000 1.036 219 T CA 2.099 64.194 62.100 -0.009 0.000 1.157 219 T CB -1.184 67.719 68.868 0.059 0.000 0.861 219 T HN 0.518 nan 8.240 nan 0.000 0.445 220 P HA 0.062 nan 4.420 nan 0.000 0.231 220 P C 1.308 178.611 177.300 0.004 0.000 1.158 220 P CA 0.707 63.805 63.100 -0.003 0.000 0.763 220 P CB -0.273 31.415 31.700 -0.021 0.000 0.805 221 L N -1.579 119.645 121.223 0.002 0.000 2.179 221 L HA 0.051 4.391 4.340 0.000 0.000 0.208 221 L C 1.371 178.287 176.870 0.076 0.000 1.096 221 L CA 0.845 55.701 54.840 0.027 0.000 0.779 221 L CB -0.119 41.951 42.059 0.019 0.000 0.922 221 L HN 0.011 nan 8.230 nan 0.000 0.443 222 S N -1.748 114.032 115.700 0.134 0.000 2.556 222 S HA 0.228 4.698 4.470 0.000 0.000 0.271 222 S C 0.276 174.957 174.600 0.135 0.000 1.135 222 S CA -0.698 57.584 58.200 0.138 0.000 0.858 222 S CB 1.401 64.707 63.200 0.177 0.000 1.114 222 S HN 0.077 nan 8.310 nan 0.000 0.468 223 E N 1.286 121.535 120.200 0.082 0.000 2.435 223 E HA 0.092 4.442 4.350 0.000 0.000 0.195 223 E C -0.045 176.590 176.600 0.058 0.000 1.029 223 E CA 0.615 57.054 56.400 0.066 0.000 0.865 223 E CB 0.328 30.051 29.700 0.039 0.000 0.833 223 E HN 0.530 nan 8.360 nan 0.000 0.510 224 T N 0.553 115.135 114.554 0.047 0.000 2.887 224 T HA 0.428 4.778 4.350 0.000 0.000 0.288 224 T C -0.789 173.861 174.700 -0.084 0.000 1.021 224 T CA -0.465 61.628 62.100 -0.010 0.000 1.000 224 T CB 2.799 71.649 68.868 -0.029 0.000 1.034 224 T HN -0.165 nan 8.240 nan 0.000 0.467 225 V N 2.038 121.835 119.914 -0.194 0.000 2.823 225 V HA 0.768 4.888 4.120 0.000 0.000 0.312 225 V C -0.959 174.891 176.094 -0.407 0.000 1.072 225 V CA -0.314 61.704 62.300 -0.469 0.000 0.937 225 V CB 2.461 33.920 31.823 -0.607 0.000 1.013 225 V HN 0.992 nan 8.190 nan 0.000 0.430 226 T N 7.227 121.498 114.554 -0.471 0.000 2.840 226 T HA 0.593 4.943 4.350 0.000 0.000 0.287 226 T C -0.572 173.873 174.700 -0.426 0.000 0.991 226 T CA -0.018 61.863 62.100 -0.366 0.000 0.964 226 T CB 0.822 69.518 68.868 -0.286 0.000 0.954 226 T HN 0.488 nan 8.240 nan 0.000 0.438 227 I N 2.617 122.960 120.570 -0.378 0.000 2.330 227 I HA 0.364 4.534 4.170 0.000 0.000 0.289 227 I C 0.230 176.153 176.117 -0.322 0.000 1.001 227 I CA -0.449 60.628 61.300 -0.371 0.000 1.193 227 I CB 1.461 39.272 38.000 -0.315 0.000 1.345 227 I HN 0.467 nan 8.210 nan 0.000 0.461 228 S N 7.288 122.725 115.700 -0.439 0.000 2.433 228 S HA 0.680 5.150 4.470 0.000 0.000 0.310 228 S C -0.390 173.950 174.600 -0.434 0.000 1.097 228 S CA -0.536 57.331 58.200 -0.554 0.000 1.103 228 S CB 0.969 63.497 63.200 -1.119 0.000 0.992 228 S HN 0.333 nan 8.310 nan 0.000 0.469 229 L N 2.346 123.499 121.223 -0.118 0.000 2.354 229 L HA 0.737 5.077 4.340 0.000 0.000 0.269 229 L C -0.108 176.884 176.870 0.202 0.000 1.005 229 L CA -0.287 54.597 54.840 0.075 0.000 0.819 229 L CB 2.203 44.304 42.059 0.070 0.000 1.311 229 L HN 0.544 nan 8.230 nan 0.000 0.423 230 S N -0.710 115.087 115.700 0.163 0.000 2.543 230 S HA 0.170 4.640 4.470 0.000 0.000 0.273 230 S C 0.438 175.030 174.600 -0.014 0.000 1.152 230 S CA -0.640 57.515 58.200 -0.074 0.000 0.910 230 S CB 1.970 65.005 63.200 -0.275 0.000 1.105 230 S HN 0.659 nan 8.310 nan 0.000 0.465 231 S N 1.951 117.638 115.700 -0.021 0.000 2.400 231 S HA -0.163 4.307 4.470 0.000 0.000 0.234 231 S C 1.382 175.993 174.600 0.018 0.000 1.049 231 S CA 1.984 60.205 58.200 0.034 0.000 1.039 231 S CB -0.199 63.050 63.200 0.081 0.000 0.856 231 S HN 0.972 nan 8.310 nan 0.000 0.465 232 E N 0.170 120.367 120.200 -0.005 0.000 3.646 232 E HA 0.702 5.052 4.350 0.000 0.000 0.211 232 E C -0.306 176.304 176.600 0.017 0.000 1.034 232 E CA -0.258 56.146 56.400 0.007 0.000 1.341 232 E CB -0.073 29.628 29.700 0.002 0.000 1.202 232 E HN 0.422 nan 8.360 nan 0.000 0.447 233 L N -0.779 120.480 121.223 0.060 0.000 2.540 233 L HA 0.578 4.918 4.340 0.000 0.000 0.256 233 L C -2.755 174.238 176.870 0.205 0.000 1.001 233 L CA -2.457 52.448 54.840 0.109 0.000 0.843 233 L CB 3.082 45.198 42.059 0.095 0.000 1.436 233 L HN 0.040 nan 8.230 nan 0.000 0.410 234 P HA 0.105 nan 4.420 nan 0.000 0.274 234 P C -0.721 176.734 177.300 0.259 0.000 1.231 234 P CA -0.237 63.038 63.100 0.292 0.000 0.790 234 P CB 1.018 32.875 31.700 0.261 0.000 0.951 235 V N 3.538 123.541 119.914 0.148 0.000 2.924 235 V HA 0.171 4.291 4.120 0.000 0.000 0.305 235 V C -0.501 175.464 176.094 -0.215 0.000 1.073 235 V CA -0.030 62.203 62.300 -0.112 0.000 1.098 235 V CB 0.911 32.426 31.823 -0.513 0.000 1.000 235 V HN 0.162 nan 8.190 nan 0.000 0.484 236 V N 6.190 125.861 119.914 -0.406 0.000 2.409 236 V HA 0.458 4.578 4.120 0.000 0.000 0.291 236 V C -0.403 175.386 176.094 -0.509 0.000 1.020 236 V CA -0.563 61.381 62.300 -0.594 0.000 0.848 236 V CB 1.611 32.971 31.823 -0.773 0.000 0.990 236 V HN 0.646 nan 8.190 nan 0.000 0.430 237 V N 4.440 124.092 119.914 -0.437 0.000 2.350 237 V HA 0.480 4.600 4.120 0.000 0.000 0.285 237 V C -0.098 175.820 176.094 -0.292 0.000 1.014 237 V CA -0.428 61.666 62.300 -0.342 0.000 0.831 237 V CB 1.461 33.219 31.823 -0.108 0.000 1.000 237 V HN 0.988 nan 8.190 nan 0.000 0.433 238 E N 3.923 123.875 120.200 -0.413 0.000 2.212 238 E HA 0.610 4.960 4.350 0.000 0.000 0.268 238 E C -1.941 174.423 176.600 -0.394 0.000 0.902 238 E CA -0.701 55.513 56.400 -0.309 0.000 0.779 238 E CB 1.864 31.366 29.700 -0.329 0.000 1.172 238 E HN 0.609 nan 8.360 nan 0.000 0.409 239 Y N 2.689 122.968 120.300 -0.035 0.000 2.349 239 Y HA 0.273 4.823 4.550 0.000 0.000 0.324 239 Y C -0.247 175.678 175.900 0.041 0.000 1.005 239 Y CA -1.181 56.929 58.100 0.017 0.000 1.240 239 Y CB 1.320 39.824 38.460 0.074 0.000 1.117 239 Y HN 0.236 nan 8.280 nan 0.000 0.463 240 K N 2.432 122.921 120.400 0.148 0.000 2.401 240 K HA 0.217 4.537 4.320 0.000 0.000 0.278 240 K C -0.367 176.312 176.600 0.132 0.000 1.018 240 K CA -0.329 56.044 56.287 0.142 0.000 0.981 240 K CB 1.405 33.952 32.500 0.078 0.000 0.933 240 K HN 0.376 nan 8.250 nan 0.000 0.477 241 V N 3.533 123.516 119.914 0.114 0.000 2.320 241 V HA 0.174 4.294 4.120 0.000 0.000 0.265 241 V C 0.918 177.030 176.094 0.030 0.000 1.048 241 V CA 0.326 62.660 62.300 0.058 0.000 0.865 241 V CB -0.266 31.574 31.823 0.028 0.000 1.043 241 V HN 1.033 nan 8.190 nan 0.000 0.474 242 A N 5.458 128.294 122.820 0.025 0.000 5.568 242 A HA -0.301 4.019 4.320 0.000 0.000 0.322 242 A C 1.420 179.015 177.584 0.018 0.000 1.802 242 A CA 1.794 53.837 52.037 0.009 0.000 0.727 242 A CB -1.084 17.905 19.000 -0.019 0.000 1.362 242 A HN 0.730 nan 8.150 nan 0.000 0.396 243 E N -0.628 119.574 120.200 0.004 0.000 2.340 243 E HA 0.155 4.505 4.350 0.000 0.000 0.194 243 E C 1.936 178.545 176.600 0.015 0.000 0.996 243 E CA 1.205 57.612 56.400 0.011 0.000 0.869 243 E CB -0.123 29.578 29.700 0.002 0.000 0.835 243 E HN 0.672 nan 8.360 nan 0.000 0.493 244 M N -2.427 117.171 119.600 -0.004 0.000 2.628 244 M HA 0.373 4.853 4.480 0.000 0.000 0.232 244 M C 0.774 177.075 176.300 0.003 0.000 1.128 244 M CA 0.676 55.973 55.300 -0.004 0.000 1.040 244 M CB 0.569 33.142 32.600 -0.046 0.000 1.608 244 M HN -0.009 nan 8.290 nan 0.000 0.507 245 G N 0.528 109.338 108.800 0.016 0.000 2.564 245 G HA2 0.340 4.300 3.960 0.000 0.000 0.139 245 G HA3 0.340 4.300 3.960 0.000 0.000 0.139 245 G C -1.666 173.274 174.900 0.066 0.000 1.147 245 G CA -0.325 44.751 45.100 -0.040 0.000 1.031 245 G HN 0.688 nan 8.290 nan 0.000 0.482 246 Y N -2.036 118.279 120.300 0.025 0.000 2.851 246 Y HA 0.734 5.284 4.550 0.000 0.000 0.359 246 Y C -1.684 174.203 175.900 -0.022 0.000 1.231 246 Y CA -1.648 56.455 58.100 0.006 0.000 1.106 246 Y CB 0.791 39.242 38.460 -0.015 0.000 1.409 246 Y HN 0.664 nan 8.280 nan 0.000 0.454 247 I N 2.336 123.073 120.570 0.279 0.000 2.478 247 I HA 0.522 4.692 4.170 0.000 0.000 0.287 247 I C -1.062 175.029 176.117 -0.044 0.000 1.042 247 I CA -0.833 60.491 61.300 0.040 0.000 1.067 247 I CB 2.148 40.064 38.000 -0.140 0.000 1.233 247 I HN 0.585 nan 8.210 nan 0.000 0.431 248 R N 5.390 125.800 120.500 -0.150 0.000 2.393 248 R HA 0.528 4.868 4.340 0.000 0.000 0.315 248 R C -1.661 174.343 176.300 -0.493 0.000 0.952 248 R CA -0.785 55.118 56.100 -0.328 0.000 0.842 248 R CB 1.978 32.097 30.300 -0.301 0.000 1.163 248 R HN 0.390 nan 8.270 nan 0.000 0.450 249 Y N 2.446 122.469 120.300 -0.462 0.000 2.328 249 Y HA 0.312 4.862 4.550 0.000 0.000 0.337 249 Y C -0.464 175.021 175.900 -0.691 0.000 1.008 249 Y CA -0.558 57.140 58.100 -0.671 0.000 1.129 249 Y CB 1.039 38.670 38.460 -1.382 0.000 1.185 249 Y HN 0.415 nan 8.280 nan 0.000 0.476 250 Y N 3.573 123.770 120.300 -0.171 0.000 2.377 250 Y HA 0.586 5.136 4.550 0.000 0.000 0.339 250 Y C -0.746 175.186 175.900 0.055 0.000 1.011 250 Y CA -1.109 56.951 58.100 -0.067 0.000 1.093 250 Y CB 1.700 40.140 38.460 -0.033 0.000 1.201 250 Y HN 0.458 nan 8.280 nan 0.000 0.455 251 L N 2.847 124.211 121.223 0.235 0.000 2.409 251 L HA 0.891 5.231 4.340 0.000 0.000 0.272 251 L C -0.674 176.354 176.870 0.264 0.000 0.980 251 L CA -0.786 54.212 54.840 0.262 0.000 0.826 251 L CB 1.508 43.757 42.059 0.316 0.000 1.268 251 L HN 0.691 nan 8.230 nan 0.000 0.407 252 A N 6.996 129.938 122.820 0.205 0.000 2.401 252 A HA 0.699 5.019 4.320 0.000 0.000 0.259 252 A C -2.391 175.359 177.584 0.277 0.000 1.103 252 A CA -0.975 51.188 52.037 0.209 0.000 0.789 252 A CB -0.511 18.548 19.000 0.098 0.000 1.035 252 A HN 0.629 nan 8.150 nan 0.000 0.491 253 P HA 0.253 nan 4.420 nan 0.000 0.275 253 P C -0.995 176.255 177.300 -0.083 0.000 1.266 253 P CA -0.330 62.729 63.100 -0.069 0.000 0.793 253 P CB 0.695 32.286 31.700 -0.181 0.000 1.074 254 K N 0.915 121.205 120.400 -0.183 0.000 2.367 254 K HA 0.462 4.782 4.320 0.000 0.000 0.263 254 K C 0.158 176.696 176.600 -0.104 0.000 1.000 254 K CA -0.559 55.668 56.287 -0.099 0.000 0.891 254 K CB 0.881 33.332 32.500 -0.082 0.000 1.117 254 K HN 0.396 nan 8.250 nan 0.000 0.443 255 I N 0.000 120.534 120.570 -0.060 0.000 2.984 255 I HA 0.000 4.170 4.170 0.000 0.000 0.288 255 I CA 0.000 61.270 61.300 -0.049 0.000 1.566 255 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494