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_F 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 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 L N 3.595 124.771 121.223 -0.079 0.000 2.329 2 L HA 0.729 5.069 4.340 0.000 0.000 0.279 2 L C -1.201 175.591 176.870 -0.131 0.000 1.014 2 L CA 0.345 55.110 54.840 -0.125 0.000 0.814 2 L CB 1.880 43.879 42.059 -0.099 0.000 1.257 2 L HN 0.779 nan 8.230 nan 0.000 0.424 3 E N 5.217 125.298 120.200 -0.199 0.000 2.551 3 E HA 0.370 4.720 4.350 0.000 0.000 0.321 3 E C -2.037 174.423 176.600 -0.232 0.000 0.975 3 E CA -0.318 56.001 56.400 -0.135 0.000 0.784 3 E CB 0.796 30.486 29.700 -0.016 0.000 1.493 3 E HN 0.632 nan 8.360 nan 0.000 0.385 4 L N 4.074 125.162 121.223 -0.224 0.000 2.298 4 L HA 0.593 4.933 4.340 0.000 0.000 0.284 4 L C -0.017 176.911 176.870 0.096 0.000 1.013 4 L CA -0.789 53.898 54.840 -0.256 0.000 0.824 4 L CB 1.567 43.300 42.059 -0.543 0.000 1.221 4 L HN 0.304 nan 8.230 nan 0.000 0.418 5 R N 3.592 124.248 120.500 0.260 0.000 2.265 5 R HA 0.547 4.887 4.340 0.000 0.000 0.328 5 R C -1.479 174.998 176.300 0.296 0.000 0.969 5 R CA -0.757 55.499 56.100 0.260 0.000 0.832 5 R CB 1.358 31.791 30.300 0.221 0.000 1.139 5 R HN 0.481 nan 8.270 nan 0.000 0.457 6 L N 6.315 127.620 121.223 0.138 0.000 2.294 6 L HA 0.247 4.587 4.340 0.000 0.000 0.283 6 L C 0.432 177.268 176.870 -0.057 0.000 1.015 6 L CA -0.150 54.643 54.840 -0.078 0.000 0.831 6 L CB 1.823 43.728 42.059 -0.257 0.000 1.217 6 L HN 0.592 nan 8.230 nan 0.000 0.420 7 V N 2.869 122.751 119.914 -0.055 0.000 2.237 7 V HA -0.214 3.906 4.120 0.000 0.000 0.245 7 V C 1.275 177.330 176.094 -0.065 0.000 1.046 7 V CA 1.643 63.920 62.300 -0.038 0.000 1.007 7 V CB -0.524 31.283 31.823 -0.026 0.000 0.638 7 V HN 0.906 nan 8.190 nan 0.000 0.445 8 Q N 0.681 120.425 119.800 -0.094 0.000 2.815 8 Q HA 0.182 4.522 4.340 0.000 0.000 0.235 8 Q C 1.417 177.341 176.000 -0.126 0.000 1.354 8 Q CA 0.272 56.016 55.803 -0.099 0.000 0.953 8 Q CB 0.266 28.947 28.738 -0.095 0.000 1.613 8 Q HN 0.547 nan 8.270 nan 0.000 0.572 9 G N 0.998 109.725 108.800 -0.121 0.000 2.462 9 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 9 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 9 G C 1.423 176.216 174.900 -0.178 0.000 1.121 9 G CA 0.886 45.895 45.100 -0.153 0.000 0.758 9 G HN 0.682 nan 8.290 nan 0.000 0.559 10 S N 0.611 116.218 115.700 -0.154 0.000 2.419 10 S HA -0.078 4.392 4.470 0.000 0.000 0.235 10 S C 2.275 176.798 174.600 -0.127 0.000 1.019 10 S CA 1.156 59.269 58.200 -0.146 0.000 0.982 10 S CB -0.392 62.740 63.200 -0.113 0.000 0.789 10 S HN 0.345 nan 8.310 nan 0.000 0.490 11 L N -0.051 121.099 121.223 -0.121 0.000 2.042 11 L HA -0.060 4.280 4.340 0.000 0.000 0.210 11 L C 2.636 179.450 176.870 -0.093 0.000 1.076 11 L CA 1.093 55.872 54.840 -0.102 0.000 0.749 11 L CB -0.621 41.367 42.059 -0.119 0.000 0.893 11 L HN 0.324 nan 8.230 nan 0.000 0.432 12 L N -0.152 120.997 121.223 -0.124 0.000 2.201 12 L HA -0.163 4.177 4.340 0.000 0.000 0.212 12 L C 2.415 179.216 176.870 -0.115 0.000 1.105 12 L CA 1.681 56.455 54.840 -0.110 0.000 0.775 12 L CB -0.464 41.498 42.059 -0.161 0.000 0.913 12 L HN 0.115 nan 8.230 nan 0.000 0.440 13 K N -0.701 119.610 120.400 -0.149 0.000 2.031 13 K HA -0.140 4.180 4.320 0.000 0.000 0.205 13 K C 2.063 178.613 176.600 -0.084 0.000 1.049 13 K CA 1.400 57.599 56.287 -0.148 0.000 0.939 13 K CB -0.134 32.258 32.500 -0.181 0.000 0.717 13 K HN 0.238 nan 8.250 nan 0.000 0.438 14 K N 0.718 121.076 120.400 -0.071 0.000 2.097 14 K HA -0.085 4.235 4.320 0.000 0.000 0.206 14 K C 2.084 178.675 176.600 -0.015 0.000 1.049 14 K CA 0.901 57.161 56.287 -0.045 0.000 0.933 14 K CB -0.066 32.405 32.500 -0.047 0.000 0.717 14 K HN -0.073 nan 8.250 nan 0.000 0.442 15 V N 1.565 121.480 119.914 0.001 0.000 2.261 15 V HA -0.240 3.880 4.120 0.000 0.000 0.246 15 V C 2.174 178.319 176.094 0.086 0.000 1.047 15 V CA 1.451 63.782 62.300 0.052 0.000 1.015 15 V CB -0.304 31.570 31.823 0.085 0.000 0.642 15 V HN 0.306 nan 8.190 nan 0.000 0.446 16 L N -0.363 120.905 121.223 0.075 0.000 2.083 16 L HA -0.109 4.231 4.340 0.000 0.000 0.209 16 L C 2.639 179.551 176.870 0.071 0.000 1.083 16 L CA 1.750 56.650 54.840 0.099 0.000 0.752 16 L CB -1.358 40.734 42.059 0.056 0.000 0.899 16 L HN 0.405 nan 8.230 nan 0.000 0.433 17 E N -0.167 120.050 120.200 0.030 0.000 2.110 17 E HA -0.159 4.191 4.350 0.000 0.000 0.193 17 E C 2.130 178.757 176.600 0.043 0.000 0.988 17 E CA 1.275 57.687 56.400 0.021 0.000 0.804 17 E CB 0.113 29.807 29.700 -0.010 0.000 0.745 17 E HN 0.436 nan 8.360 nan 0.000 0.458 18 A N 0.803 123.660 122.820 0.061 0.000 1.826 18 A HA -0.119 4.201 4.320 0.000 0.000 0.214 18 A C 2.509 180.196 177.584 0.173 0.000 1.212 18 A CA 1.951 54.050 52.037 0.104 0.000 0.605 18 A CB -1.097 17.971 19.000 0.114 0.000 0.861 18 A HN 0.191 nan 8.150 nan 0.000 0.447 19 V N 0.392 120.416 119.914 0.183 0.000 2.392 19 V HA -0.322 3.798 4.120 0.000 0.000 0.249 19 V C 2.228 178.418 176.094 0.160 0.000 1.059 19 V CA 2.698 65.114 62.300 0.193 0.000 1.051 19 V CB -1.319 30.584 31.823 0.133 0.000 0.658 19 V HN 0.757 nan 8.190 nan 0.000 0.455 20 K N 0.187 120.665 120.400 0.130 0.000 2.281 20 K HA -0.204 4.116 4.320 0.000 0.000 0.203 20 K C 1.568 178.227 176.600 0.098 0.000 1.046 20 K CA 2.068 58.421 56.287 0.110 0.000 0.938 20 K CB -0.534 32.024 32.500 0.096 0.000 0.737 20 K HN 0.503 nan 8.250 nan 0.000 0.458 21 D N 0.369 120.827 120.400 0.097 0.000 2.323 21 D HA -0.031 4.609 4.640 0.000 0.000 0.209 21 D C 1.593 177.950 176.300 0.095 0.000 0.973 21 D CA 0.503 54.547 54.000 0.074 0.000 0.874 21 D CB 0.315 41.142 40.800 0.045 0.000 0.930 21 D HN 0.212 nan 8.370 nan 0.000 0.521 22 L N -0.079 121.235 121.223 0.152 0.000 2.286 22 L HA 0.135 4.475 4.340 0.000 0.000 0.203 22 L C 0.216 177.196 176.870 0.184 0.000 1.068 22 L CA 0.703 55.667 54.840 0.207 0.000 0.811 22 L CB 0.634 42.888 42.059 0.326 0.000 0.989 22 L HN -0.327 nan 8.230 nan 0.000 0.467 23 V N 0.996 121.002 119.914 0.153 0.000 2.540 23 V HA 0.342 4.462 4.120 0.000 0.000 0.302 23 V C 0.488 176.640 176.094 0.096 0.000 1.035 23 V CA -0.726 61.646 62.300 0.119 0.000 0.873 23 V CB 1.475 33.353 31.823 0.092 0.000 0.992 23 V HN 0.188 nan 8.190 nan 0.000 0.428 24 N N 1.911 120.663 118.700 0.088 0.000 2.148 24 N HA 0.031 4.771 4.740 0.000 0.000 0.186 24 N C 0.119 175.677 175.510 0.080 0.000 1.031 24 N CA 1.027 54.125 53.050 0.081 0.000 0.848 24 N CB 0.369 38.900 38.487 0.073 0.000 1.005 24 N HN 0.691 nan 8.380 nan 0.000 0.427 25 D N -0.295 120.146 120.400 0.068 0.000 2.619 25 D HA 0.625 5.265 4.640 0.000 0.000 0.241 25 D C -0.752 175.564 176.300 0.027 0.000 1.087 25 D CA -0.320 53.717 54.000 0.061 0.000 0.851 25 D CB 2.808 43.645 40.800 0.062 0.000 1.474 25 D HN 0.107 nan 8.370 nan 0.000 0.478 26 A N 1.922 124.739 122.820 -0.004 0.000 2.586 26 A HA 0.456 4.776 4.320 0.000 0.000 0.290 26 A C -1.381 176.131 177.584 -0.120 0.000 1.086 26 A CA -0.874 51.113 52.037 -0.082 0.000 0.665 26 A CB 1.501 20.396 19.000 -0.175 0.000 1.279 26 A HN 0.437 nan 8.150 nan 0.000 0.423 27 N N 0.097 118.714 118.700 -0.138 0.000 2.456 27 N HA 0.600 5.340 4.740 0.000 0.000 0.288 27 N C -1.701 173.655 175.510 -0.256 0.000 1.059 27 N CA 0.253 53.244 53.050 -0.098 0.000 0.946 27 N CB 0.873 39.337 38.487 -0.039 0.000 1.150 27 N HN 0.457 nan 8.380 nan 0.000 0.479 28 F N 0.965 120.878 119.950 -0.061 0.000 2.411 28 F HA 0.247 4.774 4.527 0.000 0.000 0.352 28 F C 0.357 176.050 175.800 -0.179 0.000 1.123 28 F CA -0.732 57.122 58.000 -0.243 0.000 1.044 28 F CB 1.197 39.991 39.000 -0.344 0.000 1.135 28 F HN 0.160 nan 8.300 nan 0.000 0.461 29 D N 3.367 123.744 120.400 -0.039 0.000 2.233 29 D HA 0.308 4.948 4.640 0.000 0.000 0.240 29 D C -0.863 175.455 176.300 0.030 0.000 1.074 29 D CA -0.118 53.892 54.000 0.016 0.000 0.838 29 D CB 1.688 42.511 40.800 0.039 0.000 1.124 29 D HN 0.339 nan 8.370 nan 0.000 0.475 30 C N 1.985 121.338 119.300 0.087 0.000 2.351 30 C HA 0.706 5.166 4.460 0.000 0.000 0.326 30 C C 0.765 175.821 174.990 0.110 0.000 1.272 30 C CA -0.484 58.620 59.018 0.143 0.000 1.650 30 C CB 0.261 28.085 27.740 0.141 0.000 2.257 30 C HN 0.759 nan 8.230 nan 0.000 0.505 31 S N 1.070 116.859 115.700 0.149 0.000 2.903 31 S HA 0.513 4.983 4.470 0.000 0.000 0.314 31 S C 0.669 175.376 174.600 0.179 0.000 1.177 31 S CA 0.268 58.538 58.200 0.116 0.000 0.859 31 S CB 0.808 64.054 63.200 0.076 0.000 1.265 31 S HN 0.722 nan 8.310 nan 0.000 0.584 32 T N -1.458 113.164 114.554 0.114 0.000 3.023 32 T HA 0.059 4.409 4.350 0.000 0.000 0.266 32 T C 1.606 176.296 174.700 -0.017 0.000 1.093 32 T CA 1.516 63.678 62.100 0.102 0.000 1.129 32 T CB -1.132 67.769 68.868 0.055 0.000 0.899 32 T HN 0.603 nan 8.240 nan 0.000 0.491 33 T N 1.030 115.578 114.554 -0.009 0.000 2.777 33 T HA 0.431 4.781 4.350 0.000 0.000 0.266 33 T C 1.134 175.767 174.700 -0.112 0.000 1.040 33 T CA 1.052 63.122 62.100 -0.050 0.000 1.141 33 T CB -0.534 68.332 68.868 -0.004 0.000 0.868 33 T HN 0.841 nan 8.240 nan 0.000 0.444 34 G N 0.047 108.824 108.800 -0.039 0.000 2.327 34 G HA2 0.352 4.312 3.960 0.000 0.000 0.291 34 G HA3 0.352 4.312 3.960 0.000 0.000 0.291 34 G C -2.026 173.018 174.900 0.241 0.000 1.290 34 G CA -1.101 43.999 45.100 0.001 0.000 0.857 34 G HN 0.105 nan 8.290 nan 0.000 0.520 35 F N 2.562 122.599 119.950 0.145 0.000 2.404 35 F HA 0.675 5.202 4.527 0.000 0.000 0.358 35 F C 0.763 176.672 175.800 0.183 0.000 1.120 35 F CA 0.005 58.119 58.000 0.190 0.000 1.144 35 F CB 1.014 40.172 39.000 0.263 0.000 1.133 35 F HN 0.785 nan 8.300 nan 0.000 0.495 36 S N 6.581 122.223 115.700 -0.098 0.000 2.740 36 S HA 0.892 5.362 4.470 0.000 0.000 0.300 36 S C -1.318 173.177 174.600 -0.174 0.000 1.147 36 S CA -0.870 57.273 58.200 -0.095 0.000 0.871 36 S CB 2.064 65.236 63.200 -0.046 0.000 1.173 36 S HN 0.942 nan 8.310 nan 0.000 0.510 37 L N 0.064 121.187 121.223 -0.167 0.000 2.643 37 L HA 0.549 4.889 4.340 0.000 0.000 0.257 37 L C -1.969 174.760 176.870 -0.234 0.000 0.922 37 L CA -0.178 54.504 54.840 -0.263 0.000 0.909 37 L CB 1.905 43.676 42.059 -0.481 0.000 1.424 37 L HN 0.961 nan 8.230 nan 0.000 0.422 38 Q N 3.479 123.103 119.800 -0.294 0.000 2.305 38 Q HA 0.854 5.194 4.340 0.000 0.000 0.271 38 Q C -1.832 174.014 176.000 -0.257 0.000 1.046 38 Q CA -0.405 55.170 55.803 -0.381 0.000 0.798 38 Q CB 2.464 30.767 28.738 -0.725 0.000 1.286 38 Q HN 0.882 nan 8.270 nan 0.000 0.435 39 A N 3.721 126.452 122.820 -0.148 0.000 2.605 39 A HA 0.655 4.975 4.320 0.000 0.000 0.294 39 A C -1.542 176.028 177.584 -0.023 0.000 1.062 39 A CA -0.674 51.329 52.037 -0.056 0.000 0.682 39 A CB 1.620 20.600 19.000 -0.033 0.000 1.278 39 A HN 0.736 nan 8.150 nan 0.000 0.410 40 M N 1.996 121.587 119.600 -0.016 0.000 2.598 40 M HA 0.333 4.813 4.480 0.000 0.000 0.317 40 M C -0.148 176.219 176.300 0.111 0.000 1.201 40 M CA -0.858 54.450 55.300 0.014 0.000 0.971 40 M CB 1.418 33.938 32.600 -0.133 0.000 1.657 40 M HN 0.929 nan 8.290 nan 0.000 0.470 41 D N 0.454 120.963 120.400 0.183 0.000 2.371 41 D HA 0.021 4.661 4.640 0.000 0.000 0.242 41 D C 0.831 177.286 176.300 0.260 0.000 1.218 41 D CA -0.063 54.076 54.000 0.232 0.000 0.945 41 D CB 0.577 41.569 40.800 0.320 0.000 1.137 41 D HN 0.730 nan 8.370 nan 0.000 0.464 42 S N 0.483 116.311 115.700 0.212 0.000 2.420 42 S HA -0.199 4.271 4.470 0.000 0.000 0.237 42 S C 1.651 176.331 174.600 0.134 0.000 1.023 42 S CA 1.189 59.493 58.200 0.173 0.000 0.991 42 S CB -0.448 62.819 63.200 0.112 0.000 0.792 42 S HN 0.451 nan 8.310 nan 0.000 0.488 43 S N 0.036 115.841 115.700 0.174 0.000 2.548 43 S HA 0.149 4.619 4.470 0.000 0.000 0.215 43 S C -0.128 174.563 174.600 0.152 0.000 0.976 43 S CA 0.147 58.409 58.200 0.103 0.000 0.908 43 S CB -0.293 63.002 63.200 0.158 0.000 0.781 43 S HN 0.672 nan 8.310 nan 0.000 0.519 44 H N -1.160 117.946 119.070 0.059 0.000 3.080 44 H HA -0.114 4.442 4.556 0.000 0.000 0.254 44 H C 0.947 176.276 175.328 0.002 0.000 1.179 44 H CA 0.603 56.672 56.048 0.034 0.000 1.144 44 H CB -2.328 27.451 29.762 0.029 0.000 1.261 44 H HN 0.270 nan 8.280 nan 0.000 0.333 45 V N -1.626 118.325 119.914 0.062 0.000 2.725 45 V HA 0.290 4.410 4.120 0.000 0.000 0.247 45 V C 1.620 177.624 176.094 -0.150 0.000 1.058 45 V CA 1.286 63.516 62.300 -0.116 0.000 1.080 45 V CB 0.114 31.726 31.823 -0.350 0.000 0.713 45 V HN 0.633 nan 8.190 nan 0.000 0.465 46 A N -0.307 122.469 122.820 -0.073 0.000 2.430 46 A HA 0.868 5.188 4.320 0.000 0.000 0.300 46 A C -1.295 176.384 177.584 0.158 0.000 1.124 46 A CA -0.514 51.591 52.037 0.114 0.000 0.766 46 A CB 2.136 21.314 19.000 0.297 0.000 1.328 46 A HN 0.207 nan 8.150 nan 0.000 0.424 47 L N 0.814 122.156 121.223 0.198 0.000 2.482 47 L HA 0.752 5.092 4.340 0.000 0.000 0.263 47 L C -1.730 175.238 176.870 0.163 0.000 0.957 47 L CA -0.765 54.151 54.840 0.127 0.000 0.836 47 L CB 2.022 44.094 42.059 0.023 0.000 1.324 47 L HN 0.713 nan 8.230 nan 0.000 0.406 48 V N 3.511 123.470 119.914 0.074 0.000 2.487 48 V HA 0.693 4.813 4.120 0.000 0.000 0.298 48 V C -0.782 175.271 176.094 -0.068 0.000 1.028 48 V CA 0.012 62.288 62.300 -0.039 0.000 0.860 48 V CB 2.044 33.844 31.823 -0.038 0.000 0.991 48 V HN 0.802 nan 8.190 nan 0.000 0.427 49 S N 6.696 122.367 115.700 -0.047 0.000 2.596 49 S HA 0.722 5.192 4.470 0.000 0.000 0.318 49 S C -1.081 173.550 174.600 0.051 0.000 1.097 49 S CA -0.552 57.655 58.200 0.012 0.000 1.080 49 S CB 1.181 64.471 63.200 0.150 0.000 0.991 49 S HN 0.961 nan 8.310 nan 0.000 0.471 50 L N 5.318 126.532 121.223 -0.014 0.000 2.333 50 L HA 0.973 5.313 4.340 0.000 0.000 0.269 50 L C -1.702 175.076 176.870 -0.153 0.000 1.010 50 L CA -0.690 54.122 54.840 -0.047 0.000 0.818 50 L CB 1.865 43.907 42.059 -0.029 0.000 1.306 50 L HN 0.652 nan 8.230 nan 0.000 0.430 51 L N 4.803 125.803 121.223 -0.372 0.000 2.580 51 L HA 0.508 4.848 4.340 0.000 0.000 0.266 51 L C -2.010 174.707 176.870 -0.254 0.000 0.955 51 L CA -0.145 54.461 54.840 -0.390 0.000 0.886 51 L CB 1.707 43.330 42.059 -0.726 0.000 1.263 51 L HN 0.587 nan 8.230 nan 0.000 0.406 52 L N 5.736 126.991 121.223 0.053 0.000 2.313 52 L HA 0.532 4.872 4.340 0.000 0.000 0.273 52 L C 0.330 177.356 176.870 0.259 0.000 1.028 52 L CA -0.674 54.276 54.840 0.182 0.000 0.871 52 L CB 0.955 43.263 42.059 0.413 0.000 1.242 52 L HN 0.621 nan 8.230 nan 0.000 0.434 53 R N 0.787 121.333 120.500 0.077 0.000 2.638 53 R HA -0.055 4.285 4.340 0.000 0.000 0.268 53 R C 1.584 177.919 176.300 0.059 0.000 1.006 53 R CA 0.414 56.530 56.100 0.026 0.000 1.088 53 R CB 0.649 30.938 30.300 -0.017 0.000 0.950 53 R HN 0.750 nan 8.270 nan 0.000 0.419 54 S N 1.952 117.505 115.700 -0.244 0.000 2.402 54 S HA -0.235 4.235 4.470 0.000 0.000 0.233 54 S C 1.198 175.684 174.600 -0.190 0.000 1.030 54 S CA 1.607 59.389 58.200 -0.696 0.000 1.003 54 S CB -0.148 62.423 63.200 -1.048 0.000 0.813 54 S HN 0.665 nan 8.310 nan 0.000 0.477 55 E N 1.745 121.903 120.200 -0.071 0.000 2.204 55 E HA 0.082 4.432 4.350 0.000 0.000 0.195 55 E C 2.192 178.825 176.600 0.055 0.000 0.990 55 E CA 0.907 57.307 56.400 0.001 0.000 0.821 55 E CB -0.943 28.750 29.700 -0.011 0.000 0.750 55 E HN 0.689 nan 8.360 nan 0.000 0.477 56 G N 0.034 108.872 108.800 0.063 0.000 2.509 56 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 56 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 56 G C -0.034 174.809 174.900 -0.095 0.000 1.124 56 G CA -0.021 45.052 45.100 -0.044 0.000 0.776 56 G HN 0.054 nan 8.290 nan 0.000 0.547 57 F N 0.053 120.014 119.950 0.018 0.000 2.394 57 F HA 0.344 4.871 4.527 0.000 0.000 0.340 57 F C 1.396 177.248 175.800 0.086 0.000 1.105 57 F CA -0.968 57.081 58.000 0.081 0.000 1.124 57 F CB 1.691 40.821 39.000 0.216 0.000 1.145 57 F HN 0.094 nan 8.300 nan 0.000 0.505 58 E N 1.123 121.465 120.200 0.236 0.000 2.106 58 E HA -0.218 4.132 4.350 0.000 0.000 0.192 58 E C -0.195 176.562 176.600 0.262 0.000 0.984 58 E CA 1.042 57.553 56.400 0.185 0.000 0.806 58 E CB 0.132 29.908 29.700 0.127 0.000 0.750 58 E HN 0.618 nan 8.360 nan 0.000 0.458 59 H N -1.312 117.869 119.070 0.184 0.000 2.744 59 H HA 0.275 4.831 4.556 0.000 0.000 0.339 59 H C -2.153 173.281 175.328 0.177 0.000 1.004 59 H CA -0.786 55.346 56.048 0.139 0.000 1.257 59 H CB 0.818 30.626 29.762 0.076 0.000 1.552 59 H HN 0.051 nan 8.280 nan 0.000 0.522 60 Y N 5.218 125.312 120.300 -0.343 0.000 2.373 60 Y HA 0.438 4.988 4.550 0.000 0.000 0.327 60 Y C -1.039 174.633 175.900 -0.379 0.000 1.036 60 Y CA -0.600 57.296 58.100 -0.339 0.000 1.265 60 Y CB 0.663 39.003 38.460 -0.202 0.000 1.108 60 Y HN 0.610 nan 8.280 nan 0.000 0.471 61 R N 4.475 124.592 120.500 -0.638 0.000 2.409 61 R HA 0.609 4.949 4.340 0.000 0.000 0.313 61 R C -1.643 174.408 176.300 -0.416 0.000 0.953 61 R CA -0.619 55.239 56.100 -0.404 0.000 0.849 61 R CB 1.520 31.630 30.300 -0.318 0.000 1.171 61 R HN 0.614 nan 8.270 nan 0.000 0.458 62 C N 4.068 123.217 119.300 -0.253 0.000 2.919 62 C HA 0.220 4.680 4.460 0.000 0.000 0.337 62 C C 0.749 175.702 174.990 -0.061 0.000 1.039 62 C CA -0.694 58.217 59.018 -0.179 0.000 1.373 62 C CB 0.058 27.702 27.740 -0.159 0.000 1.843 62 C HN 0.863 nan 8.230 nan 0.000 0.493 63 D N 2.433 122.798 120.400 -0.057 0.000 2.097 63 D HA -0.046 4.594 4.640 0.000 0.000 0.197 63 D C 0.919 177.213 176.300 -0.010 0.000 0.984 63 D CA 1.306 55.290 54.000 -0.027 0.000 0.826 63 D CB 0.212 40.996 40.800 -0.027 0.000 0.973 63 D HN 0.784 nan 8.370 nan 0.000 0.460 64 R N -0.110 120.383 120.500 -0.011 0.000 2.795 64 R HA 0.450 4.790 4.340 0.000 0.000 0.275 64 R C -0.710 175.594 176.300 0.007 0.000 0.981 64 R CA -0.731 55.369 56.100 -0.000 0.000 0.917 64 R CB 0.955 31.254 30.300 -0.002 0.000 1.202 64 R HN -0.233 nan 8.270 nan 0.000 0.469 65 N N 1.647 120.356 118.700 0.015 0.000 2.440 65 N HA 0.125 4.865 4.740 0.000 0.000 0.265 65 N C -0.797 174.724 175.510 0.019 0.000 1.239 65 N CA -0.014 53.050 53.050 0.023 0.000 0.909 65 N CB 0.416 38.916 38.487 0.022 0.000 1.066 65 N HN 0.358 nan 8.380 nan 0.000 0.474 66 L N -0.448 120.792 121.223 0.028 0.000 2.422 66 L HA 0.655 4.995 4.340 0.000 0.000 0.264 66 L C -0.692 176.205 176.870 0.044 0.000 0.984 66 L CA -0.791 54.065 54.840 0.028 0.000 0.819 66 L CB 2.083 44.156 42.059 0.023 0.000 1.330 66 L HN 0.113 nan 8.230 nan 0.000 0.410 67 S N 3.514 119.236 115.700 0.036 0.000 2.454 67 S HA 0.776 5.246 4.470 0.000 0.000 0.306 67 S C -0.455 174.187 174.600 0.070 0.000 1.100 67 S CA -0.528 57.699 58.200 0.046 0.000 1.087 67 S CB 1.219 64.423 63.200 0.007 0.000 1.019 67 S HN 0.670 nan 8.310 nan 0.000 0.480 68 M N 2.928 122.602 119.600 0.124 0.000 2.078 68 M HA 0.369 4.849 4.480 0.000 0.000 0.320 68 M C 0.523 176.930 176.300 0.177 0.000 0.969 68 M CA -0.570 54.821 55.300 0.152 0.000 0.929 68 M CB 1.531 34.253 32.600 0.204 0.000 1.504 68 M HN 0.761 nan 8.290 nan 0.000 0.419 69 G N 4.367 113.239 108.800 0.119 0.000 2.380 69 G HA2 0.619 4.579 3.960 0.000 0.000 0.262 69 G HA3 0.619 4.579 3.960 0.000 0.000 0.262 69 G C -0.694 174.301 174.900 0.159 0.000 1.243 69 G CA -0.337 44.828 45.100 0.108 0.000 0.865 69 G HN 0.670 nan 8.290 nan 0.000 0.513 70 M N 1.945 121.657 119.600 0.187 0.000 2.433 70 M HA 0.202 4.682 4.480 0.000 0.000 0.290 70 M C -0.543 175.873 176.300 0.193 0.000 1.173 70 M CA -0.887 54.554 55.300 0.235 0.000 0.905 70 M CB 2.592 35.431 32.600 0.398 0.000 1.692 70 M HN 0.524 nan 8.290 nan 0.000 0.462 71 N N 3.624 122.429 118.700 0.175 0.000 2.402 71 N HA 0.145 4.885 4.740 0.000 0.000 0.259 71 N C 0.573 176.189 175.510 0.177 0.000 1.167 71 N CA 0.134 53.271 53.050 0.146 0.000 0.949 71 N CB 0.557 39.119 38.487 0.125 0.000 1.212 71 N HN 0.748 nan 8.380 nan 0.000 0.493 72 L N 2.805 124.132 121.223 0.173 0.000 2.129 72 L HA -0.146 4.194 4.340 0.000 0.000 0.212 72 L C 2.345 179.303 176.870 0.148 0.000 1.087 72 L CA 1.478 56.433 54.840 0.192 0.000 0.757 72 L CB -0.554 41.602 42.059 0.162 0.000 0.896 72 L HN 0.547 nan 8.230 nan 0.000 0.434 73 G N 0.018 108.890 108.800 0.120 0.000 2.421 73 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 73 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 73 G C 1.383 176.346 174.900 0.105 0.000 1.171 73 G CA 0.716 45.874 45.100 0.097 0.000 0.775 73 G HN 0.331 nan 8.290 nan 0.000 0.543 74 N N 0.088 118.864 118.700 0.126 0.000 2.142 74 N HA -0.050 4.690 4.740 0.000 0.000 0.186 74 N C 2.058 177.672 175.510 0.174 0.000 1.023 74 N CA 1.022 54.159 53.050 0.146 0.000 0.852 74 N CB -0.427 38.152 38.487 0.155 0.000 0.998 74 N HN 0.359 nan 8.380 nan 0.000 0.424 75 M N 0.159 119.871 119.600 0.187 0.000 2.117 75 M HA -0.135 4.345 4.480 0.000 0.000 0.262 75 M C 2.177 178.486 176.300 0.016 0.000 1.065 75 M CA 1.337 56.730 55.300 0.155 0.000 1.114 75 M CB -0.090 32.622 32.600 0.187 0.000 1.361 75 M HN 0.068 nan 8.290 nan 0.000 0.408 76 S N 0.211 115.935 115.700 0.041 0.000 2.368 76 S HA -0.218 4.252 4.470 0.000 0.000 0.225 76 S C 1.922 176.520 174.600 -0.004 0.000 1.030 76 S CA 1.829 60.028 58.200 -0.001 0.000 0.999 76 S CB -0.297 62.922 63.200 0.032 0.000 0.844 76 S HN 0.524 nan 8.310 nan 0.000 0.459 77 K N 0.029 120.459 120.400 0.049 0.000 2.063 77 K HA -0.079 4.241 4.320 0.000 0.000 0.208 77 K C 2.228 178.881 176.600 0.088 0.000 1.048 77 K CA 1.676 58.006 56.287 0.071 0.000 0.928 77 K CB -0.186 32.377 32.500 0.105 0.000 0.713 77 K HN 0.436 nan 8.250 nan 0.000 0.442 78 M N 0.347 120.020 119.600 0.122 0.000 2.123 78 M HA -0.127 4.353 4.480 0.000 0.000 0.263 78 M C 2.078 178.339 176.300 -0.065 0.000 1.069 78 M CA 1.294 56.688 55.300 0.156 0.000 1.133 78 M CB -0.213 32.604 32.600 0.361 0.000 1.356 78 M HN 0.153 nan 8.290 nan 0.000 0.415 79 L N 0.126 121.254 121.223 -0.159 0.000 2.265 79 L HA -0.190 4.150 4.340 0.000 0.000 0.215 79 L C 2.466 179.101 176.870 -0.390 0.000 1.117 79 L CA 1.045 55.668 54.840 -0.362 0.000 0.782 79 L CB -0.713 41.135 42.059 -0.353 0.000 0.914 79 L HN 0.362 nan 8.230 nan 0.000 0.441 80 K N -0.082 120.191 120.400 -0.211 0.000 2.283 80 K HA -0.142 4.178 4.320 0.000 0.000 0.202 80 K C 1.882 178.380 176.600 -0.171 0.000 1.048 80 K CA 0.988 57.178 56.287 -0.162 0.000 0.948 80 K CB -0.025 32.435 32.500 -0.067 0.000 0.742 80 K HN 0.366 nan 8.250 nan 0.000 0.458 81 C N 0.910 120.095 119.300 -0.192 0.000 2.539 81 C HA 0.262 4.722 4.460 0.000 0.000 0.268 81 C C 1.198 176.048 174.990 -0.234 0.000 1.395 81 C CA -0.408 58.541 59.018 -0.115 0.000 1.757 81 C CB -0.949 26.788 27.740 -0.006 0.000 1.851 81 C HN 0.435 nan 8.230 nan 0.000 0.545 82 A N 0.789 123.225 122.820 -0.640 0.000 2.340 82 A HA 0.567 4.887 4.320 0.000 0.000 0.268 82 A C 0.663 178.006 177.584 -0.403 0.000 1.100 82 A CA 0.281 51.810 52.037 -0.847 0.000 0.803 82 A CB 0.097 18.110 19.000 -1.646 0.000 1.043 82 A HN 0.471 nan 8.150 nan 0.000 0.488 83 G N 0.133 108.783 108.800 -0.250 0.000 2.476 83 G HA2 0.292 4.252 3.960 0.000 0.000 0.269 83 G HA3 0.292 4.252 3.960 0.000 0.000 0.269 83 G C 0.425 175.225 174.900 -0.168 0.000 1.195 83 G CA -0.383 44.626 45.100 -0.151 0.000 0.843 83 G HN 0.877 nan 8.290 nan 0.000 0.545 84 N N 0.072 118.696 118.700 -0.127 0.000 2.364 84 N HA -0.113 4.627 4.740 0.000 0.000 0.183 84 N C 0.654 176.105 175.510 -0.098 0.000 1.022 84 N CA 0.656 53.636 53.050 -0.117 0.000 0.883 84 N CB 0.255 38.689 38.487 -0.088 0.000 0.965 84 N HN 0.392 nan 8.380 nan 0.000 0.438 85 D N 0.117 120.469 120.400 -0.079 0.000 2.349 85 D HA 0.045 4.685 4.640 0.000 0.000 0.214 85 D C -0.457 175.810 176.300 -0.054 0.000 1.063 85 D CA 0.306 54.271 54.000 -0.059 0.000 0.847 85 D CB 0.054 40.831 40.800 -0.039 0.000 0.933 85 D HN 0.119 nan 8.370 nan 0.000 0.513 86 D N 0.307 120.663 120.400 -0.073 0.000 2.372 86 D HA 0.111 4.751 4.640 0.000 0.000 0.243 86 D C 0.322 176.598 176.300 -0.040 0.000 1.121 86 D CA -0.116 53.855 54.000 -0.048 0.000 0.898 86 D CB 1.100 41.861 40.800 -0.065 0.000 1.202 86 D HN -0.056 nan 8.370 nan 0.000 0.428 87 I N 2.327 122.903 120.570 0.010 0.000 2.352 87 I HA 0.162 4.332 4.170 0.000 0.000 0.290 87 I C 0.251 176.413 176.117 0.075 0.000 1.036 87 I CA -0.019 61.294 61.300 0.022 0.000 1.336 87 I CB 0.505 38.526 38.000 0.035 0.000 1.407 87 I HN 0.116 nan 8.210 nan 0.000 0.497 88 I N 6.034 126.641 120.570 0.061 0.000 2.354 88 I HA 0.364 4.534 4.170 0.000 0.000 0.292 88 I C -0.308 175.895 176.117 0.143 0.000 0.989 88 I CA -0.355 61.036 61.300 0.152 0.000 1.188 88 I CB 1.376 39.412 38.000 0.061 0.000 1.342 88 I HN 0.477 nan 8.210 nan 0.000 0.457 89 T N 6.763 121.423 114.554 0.177 0.000 2.812 89 T HA 0.565 4.915 4.350 0.000 0.000 0.282 89 T C -0.147 174.636 174.700 0.138 0.000 0.990 89 T CA -0.407 61.772 62.100 0.130 0.000 0.960 89 T CB 1.483 70.407 68.868 0.094 0.000 0.948 89 T HN 0.268 nan 8.240 nan 0.000 0.438 90 I N 3.441 124.062 120.570 0.084 0.000 2.321 90 I HA 0.396 4.566 4.170 0.000 0.000 0.291 90 I C 0.282 176.378 176.117 -0.035 0.000 0.998 90 I CA -0.591 60.750 61.300 0.068 0.000 1.227 90 I CB 0.926 38.917 38.000 -0.015 0.000 1.368 90 I HN 0.322 nan 8.210 nan 0.000 0.466 91 K N 5.296 125.652 120.400 -0.074 0.000 2.316 91 K HA 0.898 5.218 4.320 0.000 0.000 0.251 91 K C -1.101 175.433 176.600 -0.111 0.000 0.934 91 K CA -0.819 55.416 56.287 -0.087 0.000 0.802 91 K CB 2.758 35.214 32.500 -0.074 0.000 1.171 91 K HN 0.705 nan 8.250 nan 0.000 0.426 92 A N 2.342 125.112 122.820 -0.083 0.000 2.530 92 A HA 0.258 4.578 4.320 0.000 0.000 0.297 92 A C -1.828 175.725 177.584 -0.052 0.000 1.059 92 A CA -1.002 50.992 52.037 -0.071 0.000 0.782 92 A CB 0.892 19.860 19.000 -0.054 0.000 1.301 92 A HN 0.655 nan 8.150 nan 0.000 0.394 93 D N 2.543 122.916 120.400 -0.046 0.000 2.277 93 D HA 0.209 4.849 4.640 0.000 0.000 0.249 93 D C 0.184 176.468 176.300 -0.027 0.000 1.134 93 D CA -0.146 53.834 54.000 -0.035 0.000 0.863 93 D CB 1.409 42.190 40.800 -0.032 0.000 1.143 93 D HN 0.468 nan 8.370 nan 0.000 0.458 94 D N 2.119 122.505 120.400 -0.023 0.000 2.157 94 D HA -0.135 4.505 4.640 0.000 0.000 0.191 94 D C 1.323 177.616 176.300 -0.012 0.000 1.004 94 D CA 1.152 55.143 54.000 -0.015 0.000 0.854 94 D CB -0.092 40.699 40.800 -0.015 0.000 0.936 94 D HN 0.528 nan 8.370 nan 0.000 0.446 95 G N -0.207 108.585 108.800 -0.013 0.000 3.161 95 G HA2 0.399 4.359 3.960 0.000 0.000 0.293 95 G HA3 0.399 4.359 3.960 0.000 0.000 0.293 95 G C -0.420 174.472 174.900 -0.014 0.000 0.893 95 G CA -0.069 45.024 45.100 -0.011 0.000 1.756 95 G HN 0.184 nan 8.290 nan 0.000 0.549 96 S N 0.515 116.207 115.700 -0.013 0.000 2.578 96 S HA 0.347 4.817 4.470 0.000 0.000 0.272 96 S C -0.833 173.760 174.600 -0.012 0.000 1.145 96 S CA -0.514 57.676 58.200 -0.017 0.000 0.835 96 S CB 1.431 64.615 63.200 -0.026 0.000 1.104 96 S HN 0.454 nan 8.310 nan 0.000 0.458 97 D N 1.271 121.664 120.400 -0.013 0.000 2.559 97 D HA 0.175 4.815 4.640 0.000 0.000 0.234 97 D C 0.213 176.506 176.300 -0.011 0.000 1.226 97 D CA -0.101 53.896 54.000 -0.005 0.000 0.830 97 D CB 0.266 41.066 40.800 0.000 0.000 1.028 97 D HN 0.549 nan 8.370 nan 0.000 0.492 98 T N -2.834 111.702 114.554 -0.030 0.000 2.909 98 T HA 0.509 4.859 4.350 0.000 0.000 0.299 98 T C -0.936 173.706 174.700 -0.097 0.000 1.073 98 T CA -0.845 61.223 62.100 -0.054 0.000 0.999 98 T CB 2.425 71.257 68.868 -0.061 0.000 1.098 98 T HN -0.064 nan 8.240 nan 0.000 0.477 99 V N 1.699 121.515 119.914 -0.164 0.000 2.680 99 V HA 0.772 4.892 4.120 0.000 0.000 0.309 99 V C -0.661 175.130 176.094 -0.505 0.000 1.052 99 V CA -0.229 61.895 62.300 -0.293 0.000 0.908 99 V CB 2.217 33.872 31.823 -0.280 0.000 1.001 99 V HN 1.217 nan 8.190 nan 0.000 0.431 100 T N 7.226 121.489 114.554 -0.485 0.000 2.797 100 T HA 0.615 4.965 4.350 0.000 0.000 0.279 100 T C -0.914 173.499 174.700 -0.479 0.000 0.991 100 T CA 0.104 61.939 62.100 -0.441 0.000 0.979 100 T CB 0.764 69.507 68.868 -0.208 0.000 0.943 100 T HN 0.441 nan 8.240 nan 0.000 0.444 101 F N 3.350 123.256 119.950 -0.072 0.000 2.426 101 F HA 0.526 5.053 4.527 0.000 0.000 0.348 101 F C 0.311 175.888 175.800 -0.371 0.000 1.124 101 F CA -1.258 56.658 58.000 -0.140 0.000 1.008 101 F CB 1.322 40.269 39.000 -0.088 0.000 1.139 101 F HN 0.097 nan 8.300 nan 0.000 0.452 102 M N 4.438 124.013 119.600 -0.041 0.000 2.268 102 M HA 0.417 4.897 4.480 0.000 0.000 0.344 102 M C -1.211 175.135 176.300 0.077 0.000 1.106 102 M CA -0.650 54.593 55.300 -0.095 0.000 1.010 102 M CB 1.151 33.756 32.600 0.007 0.000 1.649 102 M HN 0.311 nan 8.290 nan 0.000 0.443 103 F N 1.338 121.325 119.950 0.061 0.000 2.467 103 F HA 0.569 5.096 4.527 0.000 0.000 0.336 103 F C 0.224 176.037 175.800 0.023 0.000 1.123 103 F CA -1.319 56.683 58.000 0.005 0.000 0.964 103 F CB 1.200 40.169 39.000 -0.051 0.000 1.136 103 F HN 0.538 nan 8.300 nan 0.000 0.447 104 E N 1.466 121.781 120.200 0.193 0.000 2.263 104 E HA 0.466 4.816 4.350 0.000 0.000 0.268 104 E C -0.925 175.717 176.600 0.071 0.000 0.884 104 E CA -0.569 55.897 56.400 0.109 0.000 0.766 104 E CB 1.689 31.434 29.700 0.076 0.000 1.196 104 E HN 0.628 nan 8.360 nan 0.000 0.416 105 S N 3.389 119.123 115.700 0.056 0.000 2.585 105 S HA 0.193 4.663 4.470 0.000 0.000 0.273 105 S C -1.851 172.762 174.600 0.021 0.000 1.339 105 S CA -0.905 57.314 58.200 0.031 0.000 1.028 105 S CB 1.122 64.339 63.200 0.029 0.000 0.906 105 S HN 0.419 nan 8.310 nan 0.000 0.528 106 P HA -0.134 nan 4.420 nan 0.000 0.216 106 P C 1.758 179.063 177.300 0.008 0.000 1.153 106 P CA 2.019 65.122 63.100 0.006 0.000 0.858 106 P CB -0.399 31.301 31.700 -0.000 0.000 0.789 107 T N -4.417 110.142 114.554 0.008 0.000 3.007 107 T HA -0.125 4.225 4.350 0.000 0.000 0.270 107 T C 1.157 175.863 174.700 0.011 0.000 1.107 107 T CA 0.826 62.931 62.100 0.008 0.000 1.118 107 T CB -0.909 67.964 68.868 0.008 0.000 0.889 107 T HN 0.196 nan 8.240 nan 0.000 0.506 108 Q N 0.203 120.013 119.800 0.016 0.000 2.324 108 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 108 Q C 0.340 176.352 176.000 0.020 0.000 0.645 108 Q CA 1.051 56.866 55.803 0.019 0.000 1.377 108 Q CB -1.908 26.838 28.738 0.013 0.000 1.486 108 Q HN 0.848 nan 8.270 nan 0.000 0.796 109 D N 1.020 121.432 120.400 0.020 0.000 2.363 109 D HA 0.004 4.644 4.640 0.000 0.000 0.226 109 D C 0.418 176.735 176.300 0.028 0.000 1.020 109 D CA 1.105 55.117 54.000 0.020 0.000 0.892 109 D CB 0.191 41.001 40.800 0.016 0.000 0.900 109 D HN 0.285 nan 8.370 nan 0.000 0.531 110 K N 0.675 121.097 120.400 0.037 0.000 2.613 110 K HA 0.465 4.785 4.320 0.000 0.000 0.248 110 K C -1.724 174.917 176.600 0.069 0.000 0.959 110 K CA -0.620 55.698 56.287 0.053 0.000 0.855 110 K CB 0.881 33.416 32.500 0.057 0.000 1.143 110 K HN 0.013 nan 8.250 nan 0.000 0.437 111 I N 3.586 124.197 120.570 0.068 0.000 2.447 111 I HA 0.610 4.780 4.170 0.000 0.000 0.287 111 I C -0.589 175.580 176.117 0.087 0.000 1.023 111 I CA -1.166 60.177 61.300 0.073 0.000 1.083 111 I CB 2.073 40.098 38.000 0.042 0.000 1.245 111 I HN 0.844 nan 8.210 nan 0.000 0.434 112 A N 4.712 127.604 122.820 0.120 0.000 2.325 112 A HA 0.640 4.960 4.320 0.000 0.000 0.333 112 A C -1.046 176.565 177.584 0.044 0.000 1.155 112 A CA -0.443 51.687 52.037 0.155 0.000 0.814 112 A CB 1.316 20.522 19.000 0.343 0.000 1.206 112 A HN 0.690 nan 8.150 nan 0.000 0.482 113 D N 1.605 122.044 120.400 0.064 0.000 2.473 113 D HA 0.481 5.121 4.640 0.000 0.000 0.253 113 D C -1.852 174.446 176.300 -0.004 0.000 1.233 113 D CA -0.019 53.974 54.000 -0.012 0.000 0.908 113 D CB 0.557 41.324 40.800 -0.054 0.000 1.170 113 D HN 0.184 nan 8.370 nan 0.000 0.558 114 F N 2.271 122.064 119.950 -0.262 0.000 2.426 114 F HA 0.326 4.853 4.527 0.000 0.000 0.348 114 F C 0.776 176.498 175.800 -0.130 0.000 1.124 114 F CA -0.663 57.258 58.000 -0.132 0.000 1.008 114 F CB 1.558 40.525 39.000 -0.056 0.000 1.139 114 F HN 0.043 nan 8.300 nan 0.000 0.452 115 E N 4.853 125.052 120.200 -0.001 0.000 2.171 115 E HA 0.449 4.799 4.350 0.000 0.000 0.271 115 E C -0.793 175.795 176.600 -0.020 0.000 0.916 115 E CA -0.522 55.832 56.400 -0.077 0.000 0.774 115 E CB 2.932 32.580 29.700 -0.088 0.000 1.128 115 E HN 0.616 nan 8.360 nan 0.000 0.403 116 M N 1.794 121.354 119.600 -0.068 0.000 2.530 116 M HA 0.283 4.763 4.480 0.000 0.000 0.307 116 M C -0.830 175.468 176.300 -0.002 0.000 1.161 116 M CA -0.930 54.385 55.300 0.024 0.000 0.903 116 M CB 2.007 34.686 32.600 0.131 0.000 1.711 116 M HN 0.016 nan 8.290 nan 0.000 0.451 117 K N 3.806 124.228 120.400 0.036 0.000 2.297 117 K HA 0.416 4.736 4.320 0.000 0.000 0.286 117 K C -0.674 175.957 176.600 0.051 0.000 1.053 117 K CA -0.142 56.163 56.287 0.029 0.000 0.940 117 K CB 0.498 33.017 32.500 0.033 0.000 1.019 117 K HN 0.692 nan 8.250 nan 0.000 0.475 118 L N 3.759 125.005 121.223 0.039 0.000 2.466 118 L HA 0.371 4.711 4.340 0.000 0.000 0.257 118 L C 0.734 177.638 176.870 0.057 0.000 1.189 118 L CA -0.274 54.602 54.840 0.061 0.000 0.813 118 L CB 0.353 42.441 42.059 0.047 0.000 1.118 118 L HN 0.544 nan 8.230 nan 0.000 0.471 119 M N -1.078 118.561 119.600 0.066 0.000 2.593 119 M HA 0.484 4.964 4.480 0.000 0.000 0.290 119 M C -1.412 174.915 176.300 0.045 0.000 1.244 119 M CA -0.855 54.477 55.300 0.053 0.000 0.857 119 M CB 2.249 34.884 32.600 0.059 0.000 1.738 119 M HN 0.237 nan 8.290 nan 0.000 0.461 120 D N 2.446 122.865 120.400 0.033 0.000 2.295 120 D HA 0.550 5.190 4.640 0.000 0.000 0.248 120 D C -1.236 175.077 176.300 0.022 0.000 1.154 120 D CA 0.079 54.093 54.000 0.023 0.000 0.857 120 D CB 1.000 41.810 40.800 0.016 0.000 1.117 120 D HN 0.572 nan 8.370 nan 0.000 0.468 121 I N 2.477 123.057 120.570 0.015 0.000 2.447 121 I HA 0.113 4.283 4.170 0.000 0.000 0.287 121 I C -0.401 175.710 176.117 -0.010 0.000 1.023 121 I CA -0.839 60.467 61.300 0.010 0.000 1.083 121 I CB 2.172 40.181 38.000 0.015 0.000 1.245 121 I HN 0.114 nan 8.210 nan 0.000 0.434 122 D N 5.593 125.987 120.400 -0.009 0.000 2.473 122 D HA 0.289 4.929 4.640 0.000 0.000 0.226 122 D C -0.346 175.940 176.300 -0.022 0.000 1.089 122 D CA -0.088 53.896 54.000 -0.026 0.000 0.883 122 D CB 1.010 41.801 40.800 -0.015 0.000 1.029 122 D HN 0.530 nan 8.370 nan 0.000 0.517 123 S N 2.140 117.808 115.700 -0.053 0.000 2.593 123 S HA 0.454 4.924 4.470 0.000 0.000 0.297 123 S C 0.118 174.695 174.600 -0.038 0.000 1.112 123 S CA -0.984 57.202 58.200 -0.024 0.000 1.043 123 S CB 1.946 65.150 63.200 0.008 0.000 1.054 123 S HN 0.419 nan 8.310 nan 0.000 0.516 124 E N 0.838 121.047 120.200 0.016 0.000 2.152 124 E HA 0.162 4.512 4.350 0.000 0.000 0.285 124 E C -0.793 175.874 176.600 0.111 0.000 1.043 124 E CA -0.330 56.080 56.400 0.016 0.000 0.839 124 E CB 0.363 30.049 29.700 -0.025 0.000 1.069 124 E HN 0.711 nan 8.360 nan 0.000 0.399 125 H N 4.499 123.525 119.070 -0.074 0.000 2.459 125 H HA 0.322 4.878 4.556 0.000 0.000 0.332 125 H C -0.284 174.991 175.328 -0.088 0.000 1.094 125 H CA -0.911 55.087 56.048 -0.083 0.000 1.224 125 H CB 1.206 30.928 29.762 -0.066 0.000 1.449 125 H HN 0.334 nan 8.280 nan 0.000 0.484 126 L N 1.862 123.057 121.223 -0.048 0.000 2.334 126 L HA 0.356 4.696 4.340 0.000 0.000 0.275 126 L C 0.904 177.714 176.870 -0.100 0.000 1.036 126 L CA -0.860 53.928 54.840 -0.087 0.000 0.807 126 L CB 1.454 43.428 42.059 -0.143 0.000 1.231 126 L HN 0.694 nan 8.230 nan 0.000 0.438 127 G N 3.271 112.025 108.800 -0.076 0.000 2.356 127 G HA2 0.540 4.500 3.960 0.000 0.000 0.300 127 G HA3 0.540 4.500 3.960 0.000 0.000 0.300 127 G C -0.441 174.399 174.900 -0.100 0.000 1.107 127 G CA -0.325 44.733 45.100 -0.070 0.000 0.960 127 G HN 0.442 nan 8.290 nan 0.000 0.418 128 I N 3.891 124.387 120.570 -0.122 0.000 2.354 128 I HA 0.215 4.385 4.170 0.000 0.000 0.286 128 I C -1.938 174.138 176.117 -0.067 0.000 1.007 128 I CA -1.733 59.482 61.300 -0.141 0.000 1.167 128 I CB 1.865 39.703 38.000 -0.270 0.000 1.320 128 I HN 0.293 nan 8.210 nan 0.000 0.458 129 P HA 0.143 nan 4.420 nan 0.000 0.271 129 P C -0.789 176.506 177.300 -0.010 0.000 1.216 129 P CA -0.303 62.779 63.100 -0.031 0.000 0.771 129 P CB 0.499 32.174 31.700 -0.043 0.000 0.864 130 D N 1.284 121.683 120.400 -0.002 0.000 2.343 130 D HA 0.461 5.101 4.640 0.000 0.000 0.255 130 D C -0.596 175.695 176.300 -0.015 0.000 1.187 130 D CA 0.314 54.324 54.000 0.018 0.000 0.875 130 D CB 0.340 41.150 40.800 0.015 0.000 1.136 130 D HN 0.411 nan 8.370 nan 0.000 0.469 131 A N 3.271 126.075 122.820 -0.028 0.000 2.532 131 A HA 0.608 4.928 4.320 0.000 0.000 0.290 131 A C -0.871 176.640 177.584 -0.121 0.000 1.143 131 A CA -0.764 51.189 52.037 -0.140 0.000 0.728 131 A CB 1.440 20.250 19.000 -0.315 0.000 1.317 131 A HN 0.436 nan 8.150 nan 0.000 0.414 132 E N 0.365 120.485 120.200 -0.134 0.000 2.109 132 E HA 0.532 4.882 4.350 0.000 0.000 0.278 132 E C -1.665 174.881 176.600 -0.090 0.000 0.954 132 E CA -0.078 56.308 56.400 -0.024 0.000 0.779 132 E CB 0.088 29.794 29.700 0.010 0.000 1.093 132 E HN 0.394 nan 8.360 nan 0.000 0.401 133 Y N 2.284 122.586 120.300 0.003 0.000 2.300 133 Y HA 0.127 4.677 4.550 0.000 0.000 0.328 133 Y C 1.583 177.542 175.900 0.098 0.000 1.270 133 Y CA 0.233 58.323 58.100 -0.017 0.000 1.352 133 Y CB 0.772 39.202 38.460 -0.051 0.000 1.286 133 Y HN 0.702 nan 8.280 nan 0.000 0.536 134 H N -0.513 118.634 119.070 0.129 0.000 2.395 134 H HA 0.054 4.610 4.556 0.000 0.000 0.299 134 H C -0.114 175.254 175.328 0.067 0.000 1.070 134 H CA 0.776 56.865 56.048 0.069 0.000 1.356 134 H CB 0.391 30.183 29.762 0.050 0.000 1.401 134 H HN 0.334 nan 8.280 nan 0.000 0.524 135 S N 0.331 116.153 115.700 0.204 0.000 2.541 135 S HA 0.493 4.963 4.470 0.000 0.000 0.280 135 S C -0.784 173.842 174.600 0.044 0.000 1.112 135 S CA -0.731 57.529 58.200 0.099 0.000 0.925 135 S CB 2.382 65.624 63.200 0.071 0.000 1.067 135 S HN 0.107 nan 8.310 nan 0.000 0.479 136 I N 2.222 122.794 120.570 0.004 0.000 2.499 136 I HA 0.461 4.631 4.170 0.000 0.000 0.288 136 I C -1.201 174.881 176.117 -0.059 0.000 1.048 136 I CA -0.858 60.410 61.300 -0.053 0.000 1.062 136 I CB 2.059 40.031 38.000 -0.047 0.000 1.238 136 I HN 0.273 nan 8.210 nan 0.000 0.426 137 V N 6.440 126.299 119.914 -0.093 0.000 2.378 137 V HA 0.464 4.584 4.120 0.000 0.000 0.288 137 V C -0.151 175.878 176.094 -0.108 0.000 1.016 137 V CA -0.620 61.638 62.300 -0.069 0.000 0.840 137 V CB 1.836 33.641 31.823 -0.031 0.000 0.994 137 V HN 0.657 nan 8.190 nan 0.000 0.431 138 R N 6.525 126.979 120.500 -0.077 0.000 2.310 138 R HA 0.836 5.176 4.340 0.000 0.000 0.324 138 R C -0.602 175.665 176.300 -0.054 0.000 0.955 138 R CA -0.369 55.676 56.100 -0.092 0.000 0.830 138 R CB 1.131 31.386 30.300 -0.074 0.000 1.154 138 R HN 0.895 nan 8.270 nan 0.000 0.458 139 M N 1.932 121.491 119.600 -0.067 0.000 2.683 139 M HA 0.630 5.110 4.480 0.000 0.000 0.274 139 M C -2.757 173.535 176.300 -0.012 0.000 1.272 139 M CA -2.656 52.634 55.300 -0.016 0.000 0.833 139 M CB 2.396 35.011 32.600 0.026 0.000 1.708 139 M HN 0.200 nan 8.290 nan 0.000 0.463 140 P HA 0.133 nan 4.420 nan 0.000 0.267 140 P C 0.387 177.735 177.300 0.080 0.000 1.205 140 P CA -0.016 63.108 63.100 0.040 0.000 0.765 140 P CB 0.903 32.626 31.700 0.038 0.000 0.828 141 S N 2.148 117.912 115.700 0.108 0.000 2.399 141 S HA -0.132 4.338 4.470 0.000 0.000 0.231 141 S C 2.139 176.860 174.600 0.201 0.000 1.022 141 S CA 1.332 59.660 58.200 0.213 0.000 0.983 141 S CB -1.496 61.883 63.200 0.298 0.000 0.803 141 S HN 0.526 nan 8.310 nan 0.000 0.480 142 G N 1.623 110.492 108.800 0.115 0.000 2.402 142 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 142 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 142 G C 1.391 176.317 174.900 0.043 0.000 1.162 142 G CA 0.936 46.075 45.100 0.067 0.000 0.777 142 G HN 0.581 nan 8.290 nan 0.000 0.539 143 E N 0.227 120.457 120.200 0.050 0.000 2.051 143 E HA -0.150 4.200 4.350 0.000 0.000 0.192 143 E C 2.006 178.607 176.600 0.002 0.000 0.991 143 E CA 0.912 57.323 56.400 0.018 0.000 0.799 143 E CB -0.599 29.120 29.700 0.031 0.000 0.748 143 E HN 0.317 nan 8.360 nan 0.000 0.449 144 F N 0.387 120.282 119.950 -0.093 0.000 2.171 144 F HA -0.104 4.423 4.527 0.000 0.000 0.300 144 F C 2.485 178.215 175.800 -0.117 0.000 1.090 144 F CA 1.648 59.559 58.000 -0.149 0.000 1.293 144 F CB -0.785 38.168 39.000 -0.078 0.000 1.013 144 F HN 0.088 nan 8.300 nan 0.000 0.486 145 S N -0.044 115.608 115.700 -0.079 0.000 2.383 145 S HA -0.152 4.318 4.470 0.000 0.000 0.227 145 S C 2.231 176.703 174.600 -0.213 0.000 1.026 145 S CA 1.234 59.336 58.200 -0.164 0.000 0.981 145 S CB -0.233 62.955 63.200 -0.020 0.000 0.818 145 S HN 0.465 nan 8.310 nan 0.000 0.472 146 R N 0.256 120.662 120.500 -0.158 0.000 2.075 146 R HA 0.108 4.448 4.340 0.000 0.000 0.232 146 R C 2.293 178.472 176.300 -0.202 0.000 1.126 146 R CA 1.583 57.597 56.100 -0.144 0.000 0.963 146 R CB -0.402 29.843 30.300 -0.091 0.000 0.858 146 R HN 0.441 nan 8.270 nan 0.000 0.435 147 I N 0.184 120.584 120.570 -0.283 0.000 2.163 147 I HA -0.391 3.779 4.170 0.000 0.000 0.243 147 I C 2.359 178.260 176.117 -0.361 0.000 1.085 147 I CA 1.195 62.285 61.300 -0.350 0.000 1.347 147 I CB -0.360 37.295 38.000 -0.574 0.000 1.044 147 I HN 0.302 nan 8.210 nan 0.000 0.408 148 C N 0.529 119.529 119.300 -0.500 0.000 2.432 148 C HA -0.185 4.275 4.460 0.000 0.000 0.277 148 C C 2.873 177.713 174.990 -0.249 0.000 1.249 148 C CA 0.896 59.668 59.018 -0.411 0.000 1.725 148 C CB -0.959 26.443 27.740 -0.564 0.000 2.028 148 C HN 0.459 nan 8.230 nan 0.000 0.477 149 K N 0.811 121.075 120.400 -0.226 0.000 2.032 149 K HA -0.203 4.117 4.320 0.000 0.000 0.209 149 K C 1.526 178.055 176.600 -0.119 0.000 1.048 149 K CA 2.124 58.319 56.287 -0.152 0.000 0.927 149 K CB -0.310 32.112 32.500 -0.130 0.000 0.712 149 K HN 0.398 nan 8.250 nan 0.000 0.441 150 D N 0.975 121.303 120.400 -0.120 0.000 2.078 150 D HA -0.167 4.473 4.640 0.000 0.000 0.193 150 D C 2.045 178.302 176.300 -0.071 0.000 0.990 150 D CA 1.167 55.115 54.000 -0.086 0.000 0.827 150 D CB -0.349 40.401 40.800 -0.084 0.000 0.975 150 D HN 0.214 nan 8.370 nan 0.000 0.451 151 L N 1.073 122.249 121.223 -0.078 0.000 2.127 151 L HA -0.170 4.170 4.340 0.000 0.000 0.211 151 L C 2.489 179.334 176.870 -0.041 0.000 1.089 151 L CA 1.358 56.172 54.840 -0.043 0.000 0.757 151 L CB -0.638 41.405 42.059 -0.025 0.000 0.899 151 L HN 0.094 nan 8.230 nan 0.000 0.434 152 S N -0.759 114.902 115.700 -0.065 0.000 2.442 152 S HA -0.144 4.326 4.470 0.000 0.000 0.236 152 S C 1.991 176.562 174.600 -0.049 0.000 1.007 152 S CA 1.037 59.202 58.200 -0.060 0.000 0.965 152 S CB -0.467 62.682 63.200 -0.086 0.000 0.773 152 S HN 0.542 nan 8.310 nan 0.000 0.504 153 S N 0.610 116.281 115.700 -0.048 0.000 2.561 153 S HA 0.228 4.698 4.470 0.000 0.000 0.225 153 S C 1.463 176.046 174.600 -0.027 0.000 0.977 153 S CA 0.041 58.218 58.200 -0.038 0.000 0.926 153 S CB -0.398 62.778 63.200 -0.040 0.000 0.769 153 S HN 0.490 nan 8.310 nan 0.000 0.533 154 I N 0.761 121.317 120.570 -0.022 0.000 3.300 154 I HA 0.395 4.565 4.170 0.000 0.000 0.279 154 I C 1.344 177.456 176.117 -0.007 0.000 1.172 154 I CA 0.761 62.053 61.300 -0.012 0.000 1.431 154 I CB -0.885 37.112 38.000 -0.006 0.000 1.240 154 I HN 0.472 nan 8.210 nan 0.000 0.453 155 G N 0.015 108.811 108.800 -0.007 0.000 2.721 155 G HA2 0.379 4.339 3.960 0.000 0.000 0.296 155 G HA3 0.379 4.339 3.960 0.000 0.000 0.296 155 G C -0.806 174.093 174.900 -0.002 0.000 1.383 155 G CA -0.168 44.931 45.100 -0.001 0.000 0.788 155 G HN -0.084 nan 8.290 nan 0.000 0.500 156 D N -0.761 119.643 120.400 0.005 0.000 2.355 156 D HA 0.165 4.805 4.640 0.000 0.000 0.206 156 D C 1.160 177.478 176.300 0.030 0.000 1.010 156 D CA 1.048 55.052 54.000 0.007 0.000 0.875 156 D CB 0.934 41.739 40.800 0.008 0.000 0.966 156 D HN 0.476 nan 8.370 nan 0.000 0.512 157 T N -0.779 113.799 114.554 0.040 0.000 2.861 157 T HA 0.539 4.889 4.350 0.000 0.000 0.287 157 T C -0.992 173.755 174.700 0.079 0.000 1.003 157 T CA -0.786 61.353 62.100 0.066 0.000 0.977 157 T CB 2.078 70.976 68.868 0.050 0.000 0.996 157 T HN -0.211 nan 8.240 nan 0.000 0.448 158 V N 5.106 125.098 119.914 0.130 0.000 2.459 158 V HA 0.711 4.831 4.120 0.000 0.000 0.295 158 V C -0.737 175.461 176.094 0.173 0.000 1.029 158 V CA -0.564 61.834 62.300 0.164 0.000 0.874 158 V CB 1.719 33.679 31.823 0.228 0.000 0.985 158 V HN 0.909 nan 8.190 nan 0.000 0.438 159 V N 8.439 128.424 119.914 0.119 0.000 2.364 159 V HA 0.453 4.573 4.120 0.000 0.000 0.272 159 V C 0.124 176.256 176.094 0.063 0.000 1.036 159 V CA -0.257 62.082 62.300 0.066 0.000 0.880 159 V CB 1.147 32.983 31.823 0.023 0.000 0.991 159 V HN 0.686 nan 8.190 nan 0.000 0.460 160 I N 5.282 125.897 120.570 0.077 0.000 2.339 160 I HA 0.507 4.677 4.170 0.000 0.000 0.290 160 I C 0.141 176.213 176.117 -0.074 0.000 0.994 160 I CA 0.019 61.272 61.300 -0.078 0.000 1.191 160 I CB 1.665 39.675 38.000 0.017 0.000 1.343 160 I HN 0.697 nan 8.210 nan 0.000 0.458 161 S N 5.457 121.067 115.700 -0.149 0.000 2.538 161 S HA 0.762 5.232 4.470 0.000 0.000 0.288 161 S C -0.870 173.671 174.600 -0.097 0.000 1.108 161 S CA -0.736 57.415 58.200 -0.081 0.000 0.971 161 S CB 2.038 65.210 63.200 -0.046 0.000 1.041 161 S HN 0.247 nan 8.310 nan 0.000 0.483 162 V N 2.907 122.790 119.914 -0.050 0.000 2.495 162 V HA 0.834 4.954 4.120 0.000 0.000 0.298 162 V C 0.449 176.535 176.094 -0.013 0.000 1.031 162 V CA -0.204 62.073 62.300 -0.039 0.000 0.871 162 V CB 1.228 33.036 31.823 -0.024 0.000 0.988 162 V HN 1.221 nan 8.190 nan 0.000 0.432 163 T N 0.656 115.202 114.554 -0.013 0.000 2.669 163 T HA 0.431 4.781 4.350 0.000 0.000 0.283 163 T C 0.700 175.398 174.700 -0.003 0.000 1.019 163 T CA -0.476 61.621 62.100 -0.005 0.000 1.039 163 T CB 1.788 70.652 68.868 -0.006 0.000 1.374 163 T HN 0.612 nan 8.240 nan 0.000 0.523 164 K N -0.040 120.359 120.400 -0.002 0.000 2.365 164 K HA 0.055 4.375 4.320 0.000 0.000 0.199 164 K C 0.910 177.511 176.600 0.002 0.000 1.045 164 K CA 0.762 57.049 56.287 -0.000 0.000 0.962 164 K CB -0.017 32.482 32.500 -0.001 0.000 0.759 164 K HN 0.381 nan 8.250 nan 0.000 0.469 165 E N 1.253 121.454 120.200 0.002 0.000 2.476 165 E HA 0.119 4.469 4.350 0.000 0.000 0.191 165 E C 0.869 177.474 176.600 0.008 0.000 1.064 165 E CA 0.601 57.004 56.400 0.005 0.000 0.866 165 E CB 0.518 30.221 29.700 0.005 0.000 0.952 165 E HN 0.536 nan 8.360 nan 0.000 0.492 166 G N 0.109 108.911 108.800 0.004 0.000 2.396 166 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 166 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 166 G C -1.154 173.740 174.900 -0.010 0.000 1.248 166 G CA -0.352 44.752 45.100 0.007 0.000 1.033 166 G HN 0.172 nan 8.290 nan 0.000 0.502 167 V N 0.706 120.616 119.914 -0.007 0.000 2.459 167 V HA 0.821 4.941 4.120 0.000 0.000 0.295 167 V C 0.028 176.070 176.094 -0.086 0.000 1.029 167 V CA 0.042 62.294 62.300 -0.080 0.000 0.874 167 V CB 1.340 33.107 31.823 -0.093 0.000 0.985 167 V HN 1.105 nan 8.190 nan 0.000 0.438 168 K N 5.815 126.106 120.400 -0.183 0.000 2.345 168 K HA 0.581 4.901 4.320 0.000 0.000 0.255 168 K C -1.836 174.625 176.600 -0.232 0.000 0.934 168 K CA -0.479 55.750 56.287 -0.097 0.000 0.801 168 K CB 1.401 33.886 32.500 -0.025 0.000 1.137 168 K HN 0.544 nan 8.250 nan 0.000 0.424 169 F N 2.716 122.703 119.950 0.062 0.000 2.402 169 F HA 0.331 4.858 4.527 0.000 0.000 0.355 169 F C -0.078 175.750 175.800 0.047 0.000 1.123 169 F CA -0.460 57.582 58.000 0.070 0.000 1.021 169 F CB 1.942 40.984 39.000 0.070 0.000 1.160 169 F HN 0.521 nan 8.300 nan 0.000 0.451 170 S N 1.396 117.201 115.700 0.176 0.000 2.536 170 S HA 0.827 5.297 4.470 0.000 0.000 0.287 170 S C -0.660 173.995 174.600 0.092 0.000 1.101 170 S CA -0.647 57.620 58.200 0.112 0.000 0.950 170 S CB 2.171 65.411 63.200 0.067 0.000 1.056 170 S HN 0.563 nan 8.310 nan 0.000 0.481 171 T N 0.442 115.037 114.554 0.068 0.000 2.831 171 T HA 0.881 5.231 4.350 0.000 0.000 0.287 171 T C -1.494 173.225 174.700 0.031 0.000 1.070 171 T CA -0.211 61.919 62.100 0.049 0.000 1.010 171 T CB 1.427 70.321 68.868 0.044 0.000 1.264 171 T HN 1.762 nan 8.240 nan 0.000 0.532 172 A N 0.031 122.864 122.820 0.022 0.000 2.555 172 A HA 0.819 5.139 4.320 0.000 0.000 0.297 172 A C -0.251 177.339 177.584 0.010 0.000 1.060 172 A CA -0.013 52.033 52.037 0.015 0.000 0.710 172 A CB 1.200 20.208 19.000 0.014 0.000 1.282 172 A HN 1.354 nan 8.150 nan 0.000 0.399 173 G N -0.283 108.521 108.800 0.006 0.000 2.782 173 G HA2 0.516 4.476 3.960 0.000 0.000 0.304 173 G HA3 0.516 4.476 3.960 0.000 0.000 0.304 173 G C -0.488 174.413 174.900 0.001 0.000 1.315 173 G CA 0.050 45.151 45.100 0.002 0.000 0.791 173 G HN 0.378 nan 8.290 nan 0.000 0.519 174 D N -0.107 120.292 120.400 -0.001 0.000 2.149 174 D HA -0.126 4.514 4.640 0.000 0.000 0.198 174 D C 2.421 178.720 176.300 -0.002 0.000 0.990 174 D CA 1.610 55.609 54.000 -0.002 0.000 0.839 174 D CB -0.018 40.780 40.800 -0.003 0.000 0.948 174 D HN 0.463 nan 8.370 nan 0.000 0.460 175 I N -3.215 117.353 120.570 -0.002 0.000 3.419 175 I HA 0.318 4.488 4.170 0.000 0.000 0.286 175 I C 1.002 177.119 176.117 -0.000 0.000 1.268 175 I CA 0.433 61.731 61.300 -0.002 0.000 1.414 175 I CB 0.251 38.249 38.000 -0.004 0.000 1.074 175 I HN -0.014 nan 8.210 nan 0.000 0.457 176 G N 1.067 109.867 108.800 0.001 0.000 2.340 176 G HA2 0.182 4.142 3.960 0.000 0.000 0.282 176 G HA3 0.182 4.142 3.960 0.000 0.000 0.282 176 G C -0.590 174.313 174.900 0.006 0.000 1.312 176 G CA -0.222 44.880 45.100 0.003 0.000 0.942 176 G HN 0.398 nan 8.290 nan 0.000 0.495 177 T N -2.114 112.445 114.554 0.009 0.000 2.952 177 T HA 0.977 5.327 4.350 0.000 0.000 0.286 177 T C -0.033 174.676 174.700 0.016 0.000 1.024 177 T CA 0.343 62.451 62.100 0.013 0.000 1.029 177 T CB 1.910 70.786 68.868 0.014 0.000 1.094 177 T HN 2.442 nan 8.240 nan 0.000 0.515 178 A N 2.080 124.914 122.820 0.024 0.000 2.512 178 A HA 0.692 5.012 4.320 0.000 0.000 0.294 178 A C -1.118 176.494 177.584 0.047 0.000 1.054 178 A CA -1.113 50.941 52.037 0.028 0.000 0.756 178 A CB 0.945 19.957 19.000 0.020 0.000 1.293 178 A HN 1.238 nan 8.150 nan 0.000 0.395 179 N N 0.767 119.499 118.700 0.053 0.000 2.235 179 N HA 0.719 5.459 4.740 0.000 0.000 0.293 179 N C -1.486 174.077 175.510 0.089 0.000 1.083 179 N CA -0.572 52.525 53.050 0.079 0.000 0.801 179 N CB 1.442 39.967 38.487 0.064 0.000 1.559 179 N HN 0.441 nan 8.380 nan 0.000 0.472 180 I N 1.717 122.373 120.570 0.143 0.000 2.410 180 I HA 0.380 4.550 4.170 0.000 0.000 0.286 180 I C -0.810 175.429 176.117 0.204 0.000 1.009 180 I CA -1.235 60.155 61.300 0.149 0.000 1.111 180 I CB 1.859 39.942 38.000 0.137 0.000 1.262 180 I HN 0.315 nan 8.210 nan 0.000 0.443 181 V N 7.449 127.443 119.914 0.134 0.000 2.398 181 V HA 0.459 4.579 4.120 0.000 0.000 0.286 181 V C -0.005 176.160 176.094 0.118 0.000 1.026 181 V CA -0.487 61.884 62.300 0.117 0.000 0.868 181 V CB 1.748 33.611 31.823 0.067 0.000 0.982 181 V HN 0.482 nan 8.190 nan 0.000 0.443 182 L N 5.842 127.148 121.223 0.138 0.000 2.341 182 L HA 0.716 5.056 4.340 0.000 0.000 0.278 182 L C -0.295 176.622 176.870 0.078 0.000 1.005 182 L CA -0.698 54.214 54.840 0.120 0.000 0.818 182 L CB 2.067 44.233 42.059 0.178 0.000 1.259 182 L HN 0.609 nan 8.230 nan 0.000 0.418 183 R N 1.245 121.779 120.500 0.057 0.000 2.854 183 R HA 0.469 4.809 4.340 0.000 0.000 0.271 183 R C -1.007 175.312 176.300 0.033 0.000 0.994 183 R CA -0.862 55.261 56.100 0.038 0.000 0.945 183 R CB 1.308 31.625 30.300 0.030 0.000 1.194 183 R HN 0.448 nan 8.270 nan 0.000 0.476 184 Q N 0.725 120.540 119.800 0.024 0.000 2.352 184 Q HA 0.125 4.465 4.340 0.000 0.000 0.260 184 Q C -0.235 175.775 176.000 0.017 0.000 0.976 184 Q CA 0.044 55.859 55.803 0.019 0.000 0.881 184 Q CB 0.891 29.637 28.738 0.013 0.000 1.235 184 Q HN 0.427 nan 8.270 nan 0.000 0.419 185 N N -0.257 118.452 118.700 0.015 0.000 2.379 185 N HA 0.074 4.814 4.740 0.000 0.000 0.260 185 N C 0.617 176.133 175.510 0.010 0.000 1.254 185 N CA -0.301 52.757 53.050 0.013 0.000 0.958 185 N CB 0.903 39.397 38.487 0.013 0.000 1.208 185 N HN 0.431 nan 8.380 nan 0.000 0.532 186 T N -0.479 114.080 114.554 0.009 0.000 2.803 186 T HA -0.099 4.251 4.350 0.000 0.000 0.269 186 T C 0.623 175.326 174.700 0.006 0.000 1.052 186 T CA 1.431 63.535 62.100 0.007 0.000 1.136 186 T CB -0.155 68.716 68.868 0.006 0.000 0.864 186 T HN 0.794 nan 8.240 nan 0.000 0.467 187 T N -2.287 112.270 114.554 0.006 0.000 2.821 187 T HA 0.514 4.864 4.350 0.000 0.000 0.306 187 T C -1.057 173.646 174.700 0.006 0.000 1.313 187 T CA -0.879 61.224 62.100 0.005 0.000 1.012 187 T CB 1.775 70.645 68.868 0.004 0.000 1.298 187 T HN -0.251 nan 8.240 nan 0.000 0.502 188 V N 3.290 123.207 119.914 0.005 0.000 2.221 188 V HA 0.267 4.387 4.120 0.000 0.000 0.258 188 V C 0.620 176.716 176.094 0.004 0.000 1.179 188 V CA -0.255 62.048 62.300 0.005 0.000 1.022 188 V CB 0.003 31.828 31.823 0.003 0.000 1.228 188 V HN 1.013 nan 8.190 nan 0.000 0.487 189 D N 3.076 123.479 120.400 0.005 0.000 2.340 189 D HA 0.092 4.732 4.640 0.000 0.000 0.217 189 D C 0.340 176.643 176.300 0.005 0.000 1.081 189 D CA -0.060 53.943 54.000 0.004 0.000 0.842 189 D CB 0.440 41.243 40.800 0.004 0.000 0.934 189 D HN 0.657 nan 8.370 nan 0.000 0.511 190 K N -2.146 118.258 120.400 0.005 0.000 2.685 190 K HA 0.265 4.585 4.320 0.000 0.000 0.290 190 K C -2.852 173.752 176.600 0.007 0.000 1.018 190 K CA -1.259 55.031 56.287 0.006 0.000 0.860 190 K CB 0.510 33.013 32.500 0.006 0.000 1.498 190 K HN -0.440 nan 8.250 nan 0.000 0.390 191 P HA -0.245 nan 4.420 nan 0.000 0.214 191 P C 1.124 178.431 177.300 0.012 0.000 1.163 191 P CA 1.597 64.702 63.100 0.009 0.000 0.889 191 P CB 0.177 31.883 31.700 0.010 0.000 0.790 192 E N -0.297 119.911 120.200 0.012 0.000 2.209 192 E HA -0.210 4.140 4.350 0.000 0.000 0.196 192 E C 0.516 177.126 176.600 0.017 0.000 0.993 192 E CA 1.283 57.692 56.400 0.015 0.000 0.819 192 E CB -0.410 29.298 29.700 0.013 0.000 0.745 192 E HN 0.226 nan 8.360 nan 0.000 0.477 193 D N -0.301 120.107 120.400 0.014 0.000 2.328 193 D HA 0.101 4.741 4.640 0.000 0.000 0.226 193 D C -0.257 176.051 176.300 0.013 0.000 1.066 193 D CA 0.331 54.339 54.000 0.015 0.000 0.861 193 D CB 0.642 41.449 40.800 0.012 0.000 0.912 193 D HN 0.165 nan 8.370 nan 0.000 0.521 194 A N 1.284 124.111 122.820 0.011 0.000 3.063 194 A HA 0.260 4.580 4.320 0.000 0.000 0.263 194 A C 0.156 177.745 177.584 0.007 0.000 1.736 194 A CA -0.216 51.826 52.037 0.007 0.000 1.408 194 A CB -0.879 18.124 19.000 0.005 0.000 1.108 194 A HN 0.344 nan 8.150 nan 0.000 0.621 195 I N 1.496 122.073 120.570 0.012 0.000 2.406 195 I HA 0.557 4.727 4.170 0.000 0.000 0.290 195 I C -1.397 174.726 176.117 0.009 0.000 0.999 195 I CA -0.692 60.618 61.300 0.016 0.000 1.124 195 I CB 1.699 39.719 38.000 0.033 0.000 1.289 195 I HN 0.063 nan 8.210 nan 0.000 0.441 196 V N 8.432 128.346 119.914 -0.000 0.000 2.487 196 V HA 0.485 4.605 4.120 0.000 0.000 0.298 196 V C -0.216 175.874 176.094 -0.007 0.000 1.028 196 V CA -0.447 61.850 62.300 -0.005 0.000 0.860 196 V CB 1.826 33.640 31.823 -0.015 0.000 0.991 196 V HN 0.525 nan 8.190 nan 0.000 0.427 197 I N 4.137 124.706 120.570 -0.001 0.000 2.448 197 I HA 0.430 4.600 4.170 0.000 0.000 0.281 197 I C -0.177 175.940 176.117 -0.000 0.000 1.027 197 I CA -0.358 60.942 61.300 -0.001 0.000 1.111 197 I CB 1.611 39.615 38.000 0.007 0.000 1.236 197 I HN 0.588 nan 8.210 nan 0.000 0.452 198 E N 7.016 127.215 120.200 -0.002 0.000 2.146 198 E HA 0.430 4.780 4.350 0.000 0.000 0.282 198 E C -0.628 175.983 176.600 0.019 0.000 0.989 198 E CA -0.610 55.794 56.400 0.007 0.000 0.799 198 E CB 2.217 31.922 29.700 0.008 0.000 1.088 198 E HN 0.353 nan 8.360 nan 0.000 0.397 199 M N 4.600 124.211 119.600 0.019 0.000 2.022 199 M HA 0.238 4.718 4.480 0.000 0.000 0.298 199 M C -0.531 175.780 176.300 0.019 0.000 0.909 199 M CA -0.389 54.927 55.300 0.026 0.000 0.914 199 M CB 0.744 33.353 32.600 0.015 0.000 1.486 199 M HN 0.424 nan 8.290 nan 0.000 0.415 200 N N 2.463 121.181 118.700 0.030 0.000 2.290 200 N HA 0.044 4.784 4.740 0.000 0.000 0.179 200 N C -0.555 174.931 175.510 -0.040 0.000 1.016 200 N CA 0.823 53.872 53.050 -0.001 0.000 0.871 200 N CB 0.493 38.986 38.487 0.010 0.000 0.987 200 N HN 0.645 nan 8.380 nan 0.000 0.431 201 E N -0.289 119.888 120.200 -0.038 0.000 2.343 201 E HA 0.379 4.729 4.350 0.000 0.000 0.278 201 E C -2.832 173.769 176.600 0.003 0.000 0.910 201 E CA -1.934 54.416 56.400 -0.083 0.000 0.757 201 E CB 2.629 32.154 29.700 -0.291 0.000 1.218 201 E HN -0.103 nan 8.360 nan 0.000 0.435 202 P HA -0.000 nan 4.420 nan 0.000 0.265 202 P C -1.086 176.252 177.300 0.064 0.000 1.193 202 P CA 0.065 63.180 63.100 0.025 0.000 0.765 202 P CB 0.501 32.205 31.700 0.007 0.000 0.823 203 V N 2.094 122.047 119.914 0.065 0.000 2.760 203 V HA 0.608 4.728 4.120 0.000 0.000 0.309 203 V C -0.367 175.753 176.094 0.043 0.000 1.077 203 V CA -0.472 61.878 62.300 0.084 0.000 0.910 203 V CB 2.172 34.066 31.823 0.118 0.000 1.008 203 V HN 0.489 nan 8.190 nan 0.000 0.424 204 S N 4.568 120.290 115.700 0.036 0.000 2.677 204 S HA 0.878 5.348 4.470 0.000 0.000 0.283 204 S C -1.356 173.237 174.600 -0.012 0.000 1.159 204 S CA -0.309 57.896 58.200 0.008 0.000 1.001 204 S CB 0.702 63.898 63.200 -0.005 0.000 1.032 204 S HN 0.599 nan 8.310 nan 0.000 0.487 205 L N 2.590 123.796 121.223 -0.028 0.000 2.415 205 L HA 0.668 5.008 4.340 0.000 0.000 0.256 205 L C -0.528 176.154 176.870 -0.314 0.000 1.010 205 L CA -0.761 53.965 54.840 -0.191 0.000 0.826 205 L CB 2.608 44.549 42.059 -0.196 0.000 1.405 205 L HN 0.523 nan 8.230 nan 0.000 0.410 206 S N 0.552 115.925 115.700 -0.545 0.000 2.482 206 S HA 0.829 5.299 4.470 0.000 0.000 0.303 206 S C -1.150 173.029 174.600 -0.700 0.000 1.091 206 S CA -0.448 57.511 58.200 -0.401 0.000 1.057 206 S CB 1.060 64.144 63.200 -0.194 0.000 1.031 206 S HN 0.269 nan 8.310 nan 0.000 0.485 207 F N 0.568 120.562 119.950 0.073 0.000 2.603 207 F HA 0.672 5.199 4.527 0.000 0.000 0.317 207 F C 0.219 176.067 175.800 0.081 0.000 1.066 207 F CA -1.235 56.816 58.000 0.084 0.000 0.941 207 F CB 1.230 40.297 39.000 0.111 0.000 1.291 207 F HN 0.592 nan 8.300 nan 0.000 0.472 208 A N 2.188 125.199 122.820 0.317 0.000 2.350 208 A HA 0.393 4.713 4.320 0.000 0.000 0.293 208 A C 0.932 178.615 177.584 0.166 0.000 1.231 208 A CA -0.239 51.939 52.037 0.235 0.000 0.883 208 A CB -0.240 18.971 19.000 0.352 0.000 1.133 208 A HN 0.966 nan 8.150 nan 0.000 0.533 209 L N 2.027 123.297 121.223 0.078 0.000 2.127 209 L HA -0.209 4.131 4.340 0.000 0.000 0.211 209 L C 2.756 179.561 176.870 -0.108 0.000 1.089 209 L CA 1.760 56.592 54.840 -0.015 0.000 0.757 209 L CB -0.309 41.733 42.059 -0.029 0.000 0.899 209 L HN 0.950 nan 8.230 nan 0.000 0.434 210 R N -0.664 119.766 120.500 -0.117 0.000 2.103 210 R HA -0.241 4.099 4.340 0.000 0.000 0.242 210 R C 2.216 178.287 176.300 -0.382 0.000 1.142 210 R CA 1.943 57.894 56.100 -0.249 0.000 0.960 210 R CB -0.334 29.788 30.300 -0.296 0.000 0.858 210 R HN 0.267 nan 8.270 nan 0.000 0.439 211 Y N -0.260 119.877 120.300 -0.271 0.000 2.243 211 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 211 Y C 2.426 177.675 175.900 -1.085 0.000 1.124 211 Y CA 1.008 58.789 58.100 -0.531 0.000 1.159 211 Y CB -0.098 38.132 38.460 -0.383 0.000 1.008 211 Y HN 0.001 nan 8.280 nan 0.000 0.527 212 M N 0.013 119.244 119.600 -0.615 0.000 2.149 212 M HA -0.238 4.242 4.480 0.000 0.000 0.261 212 M C 1.441 177.500 176.300 -0.401 0.000 1.064 212 M CA 1.362 56.333 55.300 -0.548 0.000 1.102 212 M CB -1.086 31.404 32.600 -0.185 0.000 1.369 212 M HN 0.303 nan 8.290 nan 0.000 0.408 213 N N -0.202 118.298 118.700 -0.332 0.000 2.453 213 N HA -0.082 4.658 4.740 0.000 0.000 0.183 213 N C 1.838 177.225 175.510 -0.205 0.000 1.041 213 N CA 0.970 53.876 53.050 -0.240 0.000 0.900 213 N CB -0.145 38.219 38.487 -0.204 0.000 0.961 213 N HN 0.310 nan 8.380 nan 0.000 0.443 214 S N -0.279 115.255 115.700 -0.276 0.000 2.425 214 S HA 0.045 4.515 4.470 0.000 0.000 0.225 214 S C 1.494 176.053 174.600 -0.069 0.000 1.024 214 S CA 0.316 58.427 58.200 -0.149 0.000 0.951 214 S CB -0.106 63.026 63.200 -0.113 0.000 0.796 214 S HN 0.093 nan 8.310 nan 0.000 0.498 215 F N 2.712 122.454 119.950 -0.346 0.000 2.186 215 F HA 0.027 4.554 4.527 0.000 0.000 0.299 215 F C 2.828 178.458 175.800 -0.283 0.000 1.090 215 F CA 1.313 58.894 58.000 -0.698 0.000 1.307 215 F CB -1.937 36.755 39.000 -0.512 0.000 1.019 215 F HN 0.343 nan 8.300 nan 0.000 0.489 216 T N -2.291 112.320 114.554 0.096 0.000 3.139 216 T HA -0.117 4.233 4.350 0.000 0.000 0.267 216 T C 1.609 176.275 174.700 -0.058 0.000 1.164 216 T CA 0.577 62.726 62.100 0.082 0.000 1.075 216 T CB -0.285 68.600 68.868 0.028 0.000 0.904 216 T HN -0.005 nan 8.240 nan 0.000 0.540 217 K N 1.318 121.673 120.400 -0.074 0.000 2.442 217 K HA 0.262 4.582 4.320 0.000 0.000 0.198 217 K C 2.120 178.655 176.600 -0.109 0.000 1.042 217 K CA 0.904 57.152 56.287 -0.065 0.000 0.958 217 K CB -0.525 31.963 32.500 -0.019 0.000 0.766 217 K HN 0.586 nan 8.250 nan 0.000 0.474 218 A N 0.521 123.193 122.820 -0.246 0.000 2.251 218 A HA 0.016 4.336 4.320 0.000 0.000 0.209 218 A C 1.897 179.167 177.584 -0.524 0.000 1.187 218 A CA 0.567 52.366 52.037 -0.397 0.000 0.823 218 A CB -0.413 18.278 19.000 -0.514 0.000 0.846 218 A HN 0.166 nan 8.150 nan 0.000 0.486 219 T N 1.979 116.316 114.554 -0.361 0.000 2.649 219 T HA -0.135 4.215 4.350 0.000 0.000 0.268 219 T C -0.312 174.374 174.700 -0.023 0.000 1.036 219 T CA 2.071 64.119 62.100 -0.087 0.000 1.157 219 T CB -1.116 67.765 68.868 0.022 0.000 0.861 219 T HN 0.522 nan 8.240 nan 0.000 0.445 220 P HA 0.052 nan 4.420 nan 0.000 0.231 220 P C 1.341 178.634 177.300 -0.013 0.000 1.158 220 P CA 0.698 63.785 63.100 -0.022 0.000 0.763 220 P CB -0.260 31.420 31.700 -0.033 0.000 0.805 221 L N -1.531 119.681 121.223 -0.018 0.000 2.240 221 L HA 0.051 4.391 4.340 0.000 0.000 0.211 221 L C 1.309 178.213 176.870 0.058 0.000 1.106 221 L CA 0.789 55.635 54.840 0.011 0.000 0.793 221 L CB -0.025 42.040 42.059 0.010 0.000 0.927 221 L HN 0.047 nan 8.230 nan 0.000 0.446 222 S N -1.771 113.993 115.700 0.106 0.000 2.550 222 S HA 0.214 4.684 4.470 0.000 0.000 0.270 222 S C 0.042 174.715 174.600 0.121 0.000 1.145 222 S CA -0.676 57.594 58.200 0.116 0.000 0.852 222 S CB 1.485 64.777 63.200 0.153 0.000 1.119 222 S HN 0.171 nan 8.310 nan 0.000 0.465 223 E N 0.888 121.133 120.200 0.076 0.000 2.481 223 E HA 0.137 4.487 4.350 0.000 0.000 0.195 223 E C -0.222 176.414 176.600 0.060 0.000 1.047 223 E CA 0.421 56.859 56.400 0.063 0.000 0.867 223 E CB 0.452 30.174 29.700 0.036 0.000 0.858 223 E HN 0.457 nan 8.360 nan 0.000 0.513 224 T N 0.546 115.132 114.554 0.054 0.000 2.861 224 T HA 0.405 4.755 4.350 0.000 0.000 0.287 224 T C -1.208 173.454 174.700 -0.064 0.000 1.003 224 T CA -0.502 61.598 62.100 0.000 0.000 0.977 224 T CB 2.517 71.372 68.868 -0.022 0.000 0.996 224 T HN -0.136 nan 8.240 nan 0.000 0.448 225 V N 2.770 122.578 119.914 -0.178 0.000 2.769 225 V HA 0.807 4.927 4.120 0.000 0.000 0.312 225 V C -0.865 174.993 176.094 -0.393 0.000 1.061 225 V CA -0.255 61.771 62.300 -0.456 0.000 0.931 225 V CB 2.395 33.817 31.823 -0.667 0.000 1.010 225 V HN 0.957 nan 8.190 nan 0.000 0.433 226 T N 7.292 121.575 114.554 -0.451 0.000 2.809 226 T HA 0.598 4.948 4.350 0.000 0.000 0.284 226 T C -0.554 173.891 174.700 -0.425 0.000 0.992 226 T CA -0.029 61.857 62.100 -0.356 0.000 0.957 226 T CB 0.874 69.573 68.868 -0.283 0.000 0.942 226 T HN 0.515 nan 8.240 nan 0.000 0.439 227 I N 2.612 122.958 120.570 -0.373 0.000 2.355 227 I HA 0.369 4.539 4.170 0.000 0.000 0.288 227 I C 0.163 176.089 176.117 -0.318 0.000 0.999 227 I CA -0.491 60.588 61.300 -0.368 0.000 1.163 227 I CB 1.515 39.326 38.000 -0.316 0.000 1.316 227 I HN 0.473 nan 8.210 nan 0.000 0.454 228 S N 7.337 122.777 115.700 -0.432 0.000 2.456 228 S HA 0.693 5.163 4.470 0.000 0.000 0.316 228 S C -0.411 173.939 174.600 -0.416 0.000 1.089 228 S CA -0.548 57.321 58.200 -0.551 0.000 1.101 228 S CB 1.029 63.555 63.200 -1.123 0.000 0.995 228 S HN 0.331 nan 8.310 nan 0.000 0.468 229 L N 2.321 123.485 121.223 -0.098 0.000 2.354 229 L HA 0.742 5.082 4.340 0.000 0.000 0.269 229 L C -0.159 176.845 176.870 0.224 0.000 1.005 229 L CA -0.353 54.548 54.840 0.102 0.000 0.819 229 L CB 2.196 44.307 42.059 0.086 0.000 1.311 229 L HN 0.532 nan 8.230 nan 0.000 0.423 230 S N -0.468 115.327 115.700 0.159 0.000 2.592 230 S HA 0.165 4.635 4.470 0.000 0.000 0.275 230 S C 0.404 174.971 174.600 -0.054 0.000 1.169 230 S CA -0.628 57.479 58.200 -0.155 0.000 0.958 230 S CB 1.945 64.909 63.200 -0.394 0.000 1.095 230 S HN 0.660 nan 8.310 nan 0.000 0.471 231 S N 2.192 117.877 115.700 -0.025 0.000 2.381 231 S HA -0.199 4.271 4.470 0.000 0.000 0.230 231 S C 1.689 176.301 174.600 0.019 0.000 1.052 231 S CA 2.127 60.352 58.200 0.042 0.000 1.068 231 S CB -0.231 63.028 63.200 0.099 0.000 0.918 231 S HN 0.969 nan 8.310 nan 0.000 0.448 232 E N 0.554 120.746 120.200 -0.012 0.000 2.338 232 E HA 0.640 4.990 4.350 0.000 0.000 0.231 232 E C -0.071 176.528 176.600 -0.002 0.000 1.231 232 E CA -0.095 56.302 56.400 -0.004 0.000 1.490 232 E CB -0.488 29.209 29.700 -0.005 0.000 1.360 232 E HN 0.467 nan 8.360 nan 0.000 0.435 233 L N -1.318 119.929 121.223 0.040 0.000 2.710 233 L HA 0.468 4.808 4.340 0.000 0.000 0.260 233 L C -2.830 174.156 176.870 0.193 0.000 0.993 233 L CA -2.371 52.525 54.840 0.093 0.000 0.877 233 L CB 2.940 45.045 42.059 0.076 0.000 1.461 233 L HN -0.014 nan 8.230 nan 0.000 0.413 234 P HA 0.108 nan 4.420 nan 0.000 0.272 234 P C -0.757 176.716 177.300 0.288 0.000 1.223 234 P CA -0.241 63.041 63.100 0.304 0.000 0.784 234 P CB 0.951 32.807 31.700 0.260 0.000 0.923 235 V N 3.208 123.247 119.914 0.208 0.000 2.775 235 V HA 0.175 4.295 4.120 0.000 0.000 0.299 235 V C -0.472 175.518 176.094 -0.173 0.000 1.062 235 V CA -0.137 62.122 62.300 -0.068 0.000 1.063 235 V CB 0.993 32.509 31.823 -0.511 0.000 0.994 235 V HN 0.151 nan 8.190 nan 0.000 0.483 236 V N 6.441 126.143 119.914 -0.354 0.000 2.417 236 V HA 0.459 4.579 4.120 0.000 0.000 0.291 236 V C -0.349 175.445 176.094 -0.500 0.000 1.024 236 V CA -0.545 61.414 62.300 -0.568 0.000 0.861 236 V CB 1.607 32.995 31.823 -0.724 0.000 0.985 236 V HN 0.623 nan 8.190 nan 0.000 0.436 237 V N 4.497 124.144 119.914 -0.445 0.000 2.325 237 V HA 0.412 4.532 4.120 0.000 0.000 0.280 237 V C -0.062 175.830 176.094 -0.336 0.000 1.016 237 V CA -0.446 61.639 62.300 -0.358 0.000 0.818 237 V CB 1.351 33.109 31.823 -0.108 0.000 1.019 237 V HN 0.991 nan 8.190 nan 0.000 0.434 238 E N 4.008 123.936 120.200 -0.453 0.000 2.191 238 E HA 0.568 4.918 4.350 0.000 0.000 0.274 238 E C -1.809 174.539 176.600 -0.420 0.000 0.948 238 E CA -0.622 55.561 56.400 -0.362 0.000 0.802 238 E CB 1.483 30.967 29.700 -0.361 0.000 1.137 238 E HN 0.598 nan 8.360 nan 0.000 0.397 239 Y N 2.892 123.163 120.300 -0.049 0.000 2.326 239 Y HA 0.284 4.834 4.550 0.000 0.000 0.329 239 Y C -0.164 175.753 175.900 0.028 0.000 0.973 239 Y CA -1.195 56.908 58.100 0.006 0.000 1.162 239 Y CB 1.422 39.920 38.460 0.063 0.000 1.147 239 Y HN 0.267 nan 8.280 nan 0.000 0.456 240 K N 2.708 123.192 120.400 0.140 0.000 2.368 240 K HA 0.212 4.532 4.320 0.000 0.000 0.282 240 K C -0.448 176.215 176.600 0.105 0.000 1.035 240 K CA -0.293 56.065 56.287 0.117 0.000 0.973 240 K CB 1.281 33.820 32.500 0.065 0.000 0.957 240 K HN 0.414 nan 8.250 nan 0.000 0.474 241 V N 3.917 123.880 119.914 0.082 0.000 2.267 241 V HA 0.145 4.265 4.120 0.000 0.000 0.254 241 V C 0.996 177.092 176.094 0.004 0.000 1.144 241 V CA 0.502 62.822 62.300 0.032 0.000 0.992 241 V CB -0.618 31.208 31.823 0.005 0.000 1.199 241 V HN 1.003 nan 8.190 nan 0.000 0.493 242 A N 5.014 127.838 122.820 0.007 0.000 5.308 242 A HA -0.313 4.007 4.320 0.000 0.000 0.321 242 A C 1.292 178.877 177.584 0.002 0.000 1.849 242 A CA 1.727 53.760 52.037 -0.006 0.000 0.713 242 A CB -1.084 17.896 19.000 -0.034 0.000 1.360 242 A HN 0.722 nan 8.150 nan 0.000 0.384 243 E N -0.674 119.519 120.200 -0.012 0.000 2.630 243 E HA 0.364 4.714 4.350 0.000 0.000 0.218 243 E C 1.392 177.987 176.600 -0.008 0.000 0.977 243 E CA 0.739 57.137 56.400 -0.004 0.000 1.038 243 E CB 0.131 29.826 29.700 -0.009 0.000 1.051 243 E HN 0.651 nan 8.360 nan 0.000 0.487 244 M N -3.117 116.468 119.600 -0.026 0.000 2.333 244 M HA 0.515 4.995 4.480 0.000 0.000 0.257 244 M C 0.808 177.083 176.300 -0.041 0.000 1.078 244 M CA 0.255 55.534 55.300 -0.036 0.000 1.005 244 M CB 1.242 33.795 32.600 -0.077 0.000 1.444 244 M HN -0.031 nan 8.290 nan 0.000 0.496 245 G N 0.731 109.508 108.800 -0.038 0.000 2.441 245 G HA2 0.423 4.383 3.960 0.000 0.000 0.225 245 G HA3 0.423 4.383 3.960 0.000 0.000 0.225 245 G C -1.970 172.900 174.900 -0.050 0.000 1.200 245 G CA -0.281 44.735 45.100 -0.140 0.000 0.947 245 G HN 0.600 nan 8.290 nan 0.000 0.484 246 Y N -2.203 118.105 120.300 0.012 0.000 2.779 246 Y HA 0.777 5.327 4.550 0.000 0.000 0.340 246 Y C -1.488 174.390 175.900 -0.037 0.000 1.252 246 Y CA -1.624 56.470 58.100 -0.010 0.000 1.072 246 Y CB 1.170 39.609 38.460 -0.036 0.000 1.343 246 Y HN 0.566 nan 8.280 nan 0.000 0.450 247 I N 2.557 123.277 120.570 0.251 0.000 2.439 247 I HA 0.475 4.645 4.170 0.000 0.000 0.285 247 I C -0.971 175.068 176.117 -0.130 0.000 1.021 247 I CA -0.740 60.565 61.300 0.009 0.000 1.091 247 I CB 1.923 39.847 38.000 -0.127 0.000 1.242 247 I HN 0.582 nan 8.210 nan 0.000 0.439 248 R N 5.416 125.785 120.500 -0.219 0.000 2.338 248 R HA 0.525 4.865 4.340 0.000 0.000 0.317 248 R C -1.599 174.340 176.300 -0.601 0.000 0.968 248 R CA -0.693 55.152 56.100 -0.425 0.000 0.849 248 R CB 1.744 31.813 30.300 -0.385 0.000 1.128 248 R HN 0.367 nan 8.270 nan 0.000 0.448 249 Y N 2.456 122.426 120.300 -0.550 0.000 2.331 249 Y HA 0.316 4.866 4.550 0.000 0.000 0.338 249 Y C -0.553 174.910 175.900 -0.730 0.000 0.992 249 Y CA -0.612 57.050 58.100 -0.731 0.000 1.121 249 Y CB 1.145 38.734 38.460 -1.451 0.000 1.184 249 Y HN 0.425 nan 8.280 nan 0.000 0.469 250 Y N 3.552 123.758 120.300 -0.156 0.000 2.377 250 Y HA 0.593 5.143 4.550 0.000 0.000 0.339 250 Y C -0.814 175.130 175.900 0.074 0.000 1.011 250 Y CA -1.086 56.984 58.100 -0.050 0.000 1.093 250 Y CB 1.736 40.174 38.460 -0.037 0.000 1.201 250 Y HN 0.445 nan 8.280 nan 0.000 0.455 251 L N 2.961 124.333 121.223 0.248 0.000 2.409 251 L HA 0.864 5.204 4.340 0.000 0.000 0.272 251 L C -0.577 176.478 176.870 0.308 0.000 0.980 251 L CA -0.808 54.196 54.840 0.273 0.000 0.826 251 L CB 1.385 43.622 42.059 0.296 0.000 1.268 251 L HN 0.702 nan 8.230 nan 0.000 0.407 252 A N 7.148 130.105 122.820 0.228 0.000 2.440 252 A HA 0.646 4.966 4.320 0.000 0.000 0.251 252 A C -2.378 175.369 177.584 0.271 0.000 1.089 252 A CA -0.837 51.329 52.037 0.214 0.000 0.779 252 A CB -0.597 18.464 19.000 0.101 0.000 1.022 252 A HN 0.610 nan 8.150 nan 0.000 0.492 253 P HA 0.277 nan 4.420 nan 0.000 0.276 253 P C -0.995 176.232 177.300 -0.122 0.000 1.261 253 P CA -0.373 62.637 63.100 -0.150 0.000 0.800 253 P CB 0.793 32.353 31.700 -0.233 0.000 1.066 254 K N 1.367 121.637 120.400 -0.217 0.000 2.265 254 K HA 0.534 4.854 4.320 0.000 0.000 0.267 254 K C 0.013 176.543 176.600 -0.116 0.000 0.994 254 K CA -0.511 55.710 56.287 -0.110 0.000 0.860 254 K CB 0.919 33.370 32.500 -0.082 0.000 1.099 254 K HN 0.425 nan 8.250 nan 0.000 0.448 255 I N 0.000 120.530 120.570 -0.067 0.000 2.984 255 I HA 0.000 4.170 4.170 0.000 0.000 0.288 255 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 255 I CB 0.000 37.974 38.000 -0.042 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494