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 3iev_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKVGYVAIV GKPNVGKSTL LNNLLGTKVS IISPKAGTTR MRVLGVKNIP DATA SEQUENCE NEAQIIFLDT PGIYEPKKSD VLGHSMVEIA KQSLEEADVI LFMIDATEGW DATA SEQUENCE RPRDEEIYQN FIKPLNKPVI VVINKIDKIG PAKNVLPLID EIHKKHPELT DATA SEQUENCE EIVPISALKG ANLDELVKTI LKYLPEGEPL FPEDMITDLP LRLLAAEIVR DATA SEQUENCE EKAMMLTREE VPTSIAVKIN EIKPGDANPN MLVIKGEIIV DRENLKPIII DATA SEQUENCE GKKGQRLKEI GKRARQELEL ILGRPVYLEL WVKVVPDWRR RPEYVRLFGY DATA SEQUENCE AL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.326 175.328 -0.004 0.000 0.993 0 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 1 M N 2.971 122.494 119.600 -0.130 0.000 2.239 1 M HA 0.267 4.741 4.480 -0.009 0.000 0.348 1 M C -0.656 175.605 176.300 -0.065 0.000 1.239 1 M CA 0.764 55.980 55.300 -0.140 0.000 1.114 1 M CB 0.521 33.069 32.600 -0.086 0.000 1.641 1 M HN 0.306 nan 8.290 nan 0.000 0.453 2 K N 3.216 123.575 120.400 -0.068 0.000 2.318 2 K HA 0.820 5.134 4.320 -0.009 0.000 0.249 2 K C -1.748 174.827 176.600 -0.043 0.000 0.942 2 K CA -1.031 55.233 56.287 -0.039 0.000 0.808 2 K CB 2.568 35.048 32.500 -0.033 0.000 1.189 2 K HN 0.546 nan 8.250 nan 0.000 0.428 3 V N 0.634 120.529 119.914 -0.032 0.000 2.932 3 V HA 0.876 4.990 4.120 -0.009 0.000 0.307 3 V C -1.307 174.766 176.094 -0.035 0.000 1.147 3 V CA -0.037 62.235 62.300 -0.047 0.000 0.951 3 V CB 1.936 33.737 31.823 -0.037 0.000 1.031 3 V HN 0.959 nan 8.190 nan 0.000 0.426 4 G N 3.618 112.370 108.800 -0.081 0.000 2.368 4 G HA2 0.446 4.400 3.960 -0.009 0.000 0.293 4 G HA3 0.446 4.400 3.960 -0.009 0.000 0.293 4 G C -2.273 172.557 174.900 -0.116 0.000 1.467 4 G CA -0.656 44.431 45.100 -0.022 0.000 0.804 4 G HN 0.679 nan 8.290 nan 0.000 0.535 5 Y N -0.466 119.828 120.300 -0.010 0.000 2.308 5 Y HA 0.524 5.069 4.550 -0.009 0.000 0.329 5 Y C 0.504 176.386 175.900 -0.031 0.000 1.111 5 Y CA -0.315 57.777 58.100 -0.013 0.000 1.179 5 Y CB 2.101 40.583 38.460 0.037 0.000 1.201 5 Y HN 0.269 nan 8.280 nan 0.000 0.483 6 V N 3.651 123.602 119.914 0.061 0.000 2.380 6 V HA 0.583 4.697 4.120 -0.009 0.000 0.286 6 V C -0.186 176.029 176.094 0.202 0.000 1.015 6 V CA -1.135 61.209 62.300 0.074 0.000 0.834 6 V CB 1.011 32.778 31.823 -0.093 0.000 1.009 6 V HN 0.887 nan 8.190 nan 0.000 0.428 7 A N 6.307 129.239 122.820 0.187 0.000 2.328 7 A HA 0.801 5.115 4.320 -0.009 0.000 0.284 7 A C -0.307 177.390 177.584 0.187 0.000 1.160 7 A CA -0.280 51.866 52.037 0.181 0.000 0.818 7 A CB 0.229 19.310 19.000 0.134 0.000 1.087 7 A HN 0.800 nan 8.150 nan 0.000 0.504 8 I N 3.891 124.565 120.570 0.174 0.000 2.330 8 I HA 0.414 4.578 4.170 -0.009 0.000 0.286 8 I C -0.130 176.052 176.117 0.108 0.000 1.025 8 I CA -0.539 60.845 61.300 0.139 0.000 1.197 8 I CB 1.111 39.169 38.000 0.098 0.000 1.358 8 I HN 0.529 nan 8.210 nan 0.000 0.467 9 V N 2.790 122.785 119.914 0.134 0.000 3.102 9 V HA 1.127 5.241 4.120 -0.009 0.000 0.312 9 V C -0.090 176.125 176.094 0.202 0.000 1.135 9 V CA -0.403 61.971 62.300 0.124 0.000 1.022 9 V CB 1.696 33.571 31.823 0.087 0.000 1.056 9 V HN 0.899 nan 8.190 nan 0.000 0.436 10 G N 1.382 110.271 108.800 0.148 0.000 2.324 10 G HA2 0.326 4.280 3.960 -0.009 0.000 0.293 10 G HA3 0.326 4.280 3.960 -0.009 0.000 0.293 10 G C -1.070 173.852 174.900 0.037 0.000 1.297 10 G CA -0.509 44.689 45.100 0.165 0.000 0.853 10 G HN 1.277 nan 8.290 nan 0.000 0.535 11 K N -0.243 120.156 120.400 -0.002 0.000 2.230 11 K HA 0.487 4.801 4.320 -0.009 0.000 0.253 11 K C -2.498 174.072 176.600 -0.050 0.000 1.008 11 K CA -1.038 55.230 56.287 -0.033 0.000 0.910 11 K CB 0.570 33.042 32.500 -0.046 0.000 0.994 11 K HN 0.173 nan 8.250 nan 0.000 0.495 12 P HA 0.040 nan 4.420 nan 0.000 0.269 12 P C -0.569 176.679 177.300 -0.087 0.000 1.209 12 P CA 0.221 63.269 63.100 -0.086 0.000 0.776 12 P CB 0.279 31.890 31.700 -0.149 0.000 0.876 13 N N 0.157 118.809 118.700 -0.080 0.000 2.979 13 N HA -0.153 4.582 4.740 -0.009 0.000 0.234 13 N C 0.537 176.004 175.510 -0.072 0.000 0.938 13 N CA 1.100 54.105 53.050 -0.075 0.000 0.961 13 N CB -1.703 36.736 38.487 -0.080 0.000 1.089 13 N HN 0.196 nan 8.380 nan 0.000 0.576 14 V N -3.686 116.183 119.914 -0.076 0.000 3.041 14 V HA 0.498 4.613 4.120 -0.009 0.000 0.260 14 V C 1.602 177.651 176.094 -0.076 0.000 1.105 14 V CA 1.471 63.721 62.300 -0.085 0.000 1.125 14 V CB -0.010 31.747 31.823 -0.111 0.000 0.730 14 V HN 0.762 nan 8.190 nan 0.000 0.479 15 G N 0.207 108.968 108.800 -0.066 0.000 2.157 15 G HA2 -0.172 3.782 3.960 -0.009 0.000 0.118 15 G HA3 -0.172 3.782 3.960 -0.009 0.000 0.118 15 G C 0.472 175.336 174.900 -0.060 0.000 1.032 15 G CA 0.195 45.258 45.100 -0.061 0.000 0.697 15 G HN 0.456 nan 8.290 nan 0.000 0.495 16 K N 0.439 120.807 120.400 -0.052 0.000 2.026 16 K HA -0.021 4.293 4.320 -0.009 0.000 0.208 16 K C 2.532 179.101 176.600 -0.052 0.000 1.048 16 K CA 1.724 57.985 56.287 -0.043 0.000 0.929 16 K CB -0.182 32.306 32.500 -0.020 0.000 0.713 16 K HN 0.301 nan 8.250 nan 0.000 0.439 17 S N 0.530 116.202 115.700 -0.046 0.000 2.387 17 S HA -0.081 4.383 4.470 -0.009 0.000 0.226 17 S C 2.025 176.589 174.600 -0.060 0.000 1.026 17 S CA 1.385 59.557 58.200 -0.046 0.000 0.972 17 S CB -0.264 62.916 63.200 -0.033 0.000 0.814 17 S HN 0.308 nan 8.310 nan 0.000 0.477 18 T N 3.002 117.520 114.554 -0.059 0.000 2.720 18 T HA -0.091 4.254 4.350 -0.009 0.000 0.268 18 T C 1.773 176.424 174.700 -0.081 0.000 1.037 18 T CA 1.256 63.319 62.100 -0.062 0.000 1.144 18 T CB -0.471 68.363 68.868 -0.056 0.000 0.864 18 T HN 0.212 nan 8.240 nan 0.000 0.444 19 L N 0.973 122.139 121.223 -0.095 0.000 2.017 19 L HA 0.050 4.385 4.340 -0.009 0.000 0.208 19 L C 2.197 178.952 176.870 -0.193 0.000 1.073 19 L CA 1.496 56.258 54.840 -0.130 0.000 0.745 19 L CB -0.929 41.052 42.059 -0.129 0.000 0.894 19 L HN 0.168 nan 8.230 nan 0.000 0.432 20 L N 0.245 121.351 121.223 -0.196 0.000 2.012 20 L HA -0.234 4.100 4.340 -0.009 0.000 0.210 20 L C 2.257 179.024 176.870 -0.171 0.000 1.073 20 L CA 1.851 56.545 54.840 -0.244 0.000 0.748 20 L CB -1.097 40.872 42.059 -0.150 0.000 0.891 20 L HN 0.398 nan 8.230 nan 0.000 0.431 21 N N -0.042 118.592 118.700 -0.109 0.000 2.104 21 N HA -0.211 4.524 4.740 -0.009 0.000 0.190 21 N C 1.739 177.202 175.510 -0.078 0.000 1.024 21 N CA 1.402 54.406 53.050 -0.076 0.000 0.853 21 N CB -0.709 37.745 38.487 -0.056 0.000 1.008 21 N HN 0.453 nan 8.380 nan 0.000 0.424 22 N N 1.034 119.680 118.700 -0.091 0.000 2.216 22 N HA 0.018 4.752 4.740 -0.009 0.000 0.183 22 N C 1.813 177.271 175.510 -0.086 0.000 1.017 22 N CA 0.373 53.377 53.050 -0.077 0.000 0.861 22 N CB -0.085 38.359 38.487 -0.072 0.000 0.986 22 N HN 0.209 nan 8.380 nan 0.000 0.428 23 L N 0.127 121.264 121.223 -0.143 0.000 2.083 23 L HA -0.153 4.181 4.340 -0.009 0.000 0.209 23 L C 1.870 178.696 176.870 -0.073 0.000 1.083 23 L CA 0.795 55.543 54.840 -0.154 0.000 0.752 23 L CB -0.166 41.660 42.059 -0.388 0.000 0.899 23 L HN 0.133 nan 8.230 nan 0.000 0.433 24 L N -0.837 120.342 121.223 -0.073 0.000 2.446 24 L HA 0.153 4.488 4.340 -0.009 0.000 0.219 24 L C 1.558 178.419 176.870 -0.016 0.000 1.116 24 L CA 1.098 55.926 54.840 -0.019 0.000 0.844 24 L CB -0.402 41.648 42.059 -0.016 0.000 0.970 24 L HN 0.340 nan 8.230 nan 0.000 0.457 25 G N -0.622 108.160 108.800 -0.029 0.000 2.160 25 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.251 25 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.251 25 G C 0.461 175.350 174.900 -0.019 0.000 1.008 25 G CA 0.546 45.633 45.100 -0.022 0.000 0.724 25 G HN 0.446 nan 8.290 nan 0.000 0.514 26 T N -1.628 112.912 114.554 -0.023 0.000 2.840 26 T HA 0.533 4.878 4.350 -0.009 0.000 0.317 26 T C -0.781 173.904 174.700 -0.024 0.000 1.401 26 T CA -0.040 62.048 62.100 -0.020 0.000 1.028 26 T CB 1.401 70.260 68.868 -0.014 0.000 1.317 26 T HN 0.636 nan 8.240 nan 0.000 0.495 27 K N 2.677 123.064 120.400 -0.022 0.000 2.310 27 K HA 0.455 4.770 4.320 -0.009 0.000 0.290 27 K C 0.742 177.331 176.600 -0.018 0.000 1.077 27 K CA 0.153 56.427 56.287 -0.022 0.000 0.922 27 K CB 0.079 32.566 32.500 -0.021 0.000 1.057 27 K HN 0.463 nan 8.250 nan 0.000 0.479 28 V N 0.150 120.053 119.914 -0.019 0.000 3.572 28 V HA 0.334 4.448 4.120 -0.009 0.000 0.260 28 V C 0.179 176.270 176.094 -0.005 0.000 1.324 28 V CA 0.081 62.374 62.300 -0.012 0.000 1.068 28 V CB 0.563 32.378 31.823 -0.013 0.000 0.837 28 V HN 0.492 nan 8.190 nan 0.000 0.450 29 S N 1.547 117.240 115.700 -0.011 0.000 2.647 29 S HA 0.684 5.148 4.470 -0.009 0.000 0.300 29 S C -0.335 174.258 174.600 -0.011 0.000 1.129 29 S CA -0.788 57.408 58.200 -0.005 0.000 1.029 29 S CB 1.196 64.390 63.200 -0.009 0.000 1.007 29 S HN 0.628 nan 8.310 nan 0.000 0.484 30 I N 4.827 125.394 120.570 -0.004 0.000 2.754 30 I HA 0.514 4.679 4.170 -0.009 0.000 0.285 30 I C -0.126 175.979 176.117 -0.020 0.000 1.166 30 I CA -0.393 60.901 61.300 -0.011 0.000 1.417 30 I CB 0.329 38.326 38.000 -0.005 0.000 1.382 30 I HN 0.627 nan 8.210 nan 0.000 0.588 31 I N 2.633 123.188 120.570 -0.025 0.000 2.785 31 I HA 0.849 5.014 4.170 -0.009 0.000 0.302 31 I C -0.503 175.594 176.117 -0.034 0.000 1.069 31 I CA -0.532 60.748 61.300 -0.032 0.000 1.045 31 I CB 2.071 40.050 38.000 -0.035 0.000 1.236 31 I HN 0.879 nan 8.210 nan 0.000 0.429 32 S N 3.390 119.067 115.700 -0.039 0.000 2.596 32 S HA 0.632 5.097 4.470 -0.009 0.000 0.270 32 S C -2.537 172.036 174.600 -0.045 0.000 1.155 32 S CA -0.837 57.339 58.200 -0.040 0.000 0.827 32 S CB 1.939 65.114 63.200 -0.041 0.000 1.130 32 S HN 0.662 nan 8.310 nan 0.000 0.467 33 P HA 0.250 nan 4.420 nan 0.000 0.241 33 P C -0.367 176.902 177.300 -0.052 0.000 1.191 33 P CA 0.454 63.527 63.100 -0.045 0.000 0.771 33 P CB 0.043 31.720 31.700 -0.040 0.000 0.929 34 K N 0.110 120.475 120.400 -0.058 0.000 2.328 34 K HA 0.595 4.909 4.320 -0.009 0.000 0.246 34 K C -0.145 176.402 176.600 -0.087 0.000 0.955 34 K CA -1.012 55.233 56.287 -0.070 0.000 0.817 34 K CB 2.431 34.891 32.500 -0.067 0.000 1.208 34 K HN -0.135 nan 8.250 nan 0.000 0.432 35 A N -0.030 122.725 122.820 -0.109 0.000 2.531 35 A HA 0.416 4.731 4.320 -0.009 0.000 0.236 35 A C 0.966 178.447 177.584 -0.171 0.000 1.062 35 A CA 1.191 53.140 52.037 -0.146 0.000 0.760 35 A CB -0.615 18.277 19.000 -0.180 0.000 0.995 35 A HN 0.940 nan 8.150 nan 0.000 0.501 36 G N 1.825 110.519 108.800 -0.175 0.000 2.164 36 G HA2 -0.165 3.790 3.960 -0.009 0.000 0.212 36 G HA3 -0.165 3.790 3.960 -0.009 0.000 0.212 36 G C 0.544 175.376 174.900 -0.113 0.000 1.031 36 G CA 0.600 45.595 45.100 -0.175 0.000 0.730 36 G HN 0.986 nan 8.290 nan 0.000 0.501 37 T N 0.390 114.891 114.554 -0.087 0.000 2.755 37 T HA 0.096 4.440 4.350 -0.009 0.000 0.251 37 T C 1.557 176.224 174.700 -0.056 0.000 1.044 37 T CA 1.581 63.642 62.100 -0.065 0.000 1.154 37 T CB -0.089 68.747 68.868 -0.053 0.000 0.866 37 T HN 0.458 nan 8.240 nan 0.000 0.416 38 T N 2.553 117.083 114.554 -0.039 0.000 2.870 38 T HA 0.264 4.609 4.350 -0.009 0.000 0.300 38 T C 0.875 175.565 174.700 -0.017 0.000 0.989 38 T CA 0.102 62.194 62.100 -0.014 0.000 1.139 38 T CB 0.786 69.655 68.868 0.002 0.000 0.920 38 T HN 0.213 nan 8.240 nan 0.000 0.537 39 R N 1.473 121.969 120.500 -0.006 0.000 2.531 39 R HA 0.291 4.626 4.340 -0.009 0.000 0.316 39 R C 0.333 176.711 176.300 0.131 0.000 0.955 39 R CA 0.040 56.134 56.100 -0.010 0.000 1.120 39 R CB 0.432 30.561 30.300 -0.286 0.000 1.361 39 R HN 0.649 nan 8.270 nan 0.000 0.534 40 M N -1.104 118.578 119.600 0.136 0.000 2.618 40 M HA 0.463 4.938 4.480 -0.009 0.000 0.281 40 M C -0.847 175.517 176.300 0.107 0.000 1.267 40 M CA -1.091 54.301 55.300 0.152 0.000 0.845 40 M CB 2.100 34.812 32.600 0.187 0.000 1.732 40 M HN -0.250 nan 8.290 nan 0.000 0.461 41 R N 1.680 122.242 120.500 0.102 0.000 2.421 41 R HA 0.390 4.725 4.340 -0.009 0.000 0.305 41 R C -1.733 174.619 176.300 0.086 0.000 1.039 41 R CA -0.047 56.108 56.100 0.092 0.000 1.003 41 R CB 0.305 30.661 30.300 0.094 0.000 0.959 41 R HN 0.661 nan 8.270 nan 0.000 0.427 42 V N 7.529 127.490 119.914 0.078 0.000 2.334 42 V HA 0.227 4.341 4.120 -0.009 0.000 0.281 42 V C 0.179 176.314 176.094 0.068 0.000 1.016 42 V CA -0.737 61.601 62.300 0.063 0.000 0.832 42 V CB 1.185 33.036 31.823 0.047 0.000 0.999 42 V HN 0.707 nan 8.190 nan 0.000 0.439 43 L N 4.854 126.108 121.223 0.051 0.000 2.290 43 L HA 0.812 5.146 4.340 -0.009 0.000 0.284 43 L C 0.562 177.424 176.870 -0.012 0.000 1.078 43 L CA 0.310 55.168 54.840 0.029 0.000 0.815 43 L CB 0.873 42.926 42.059 -0.010 0.000 1.162 43 L HN 0.742 nan 8.230 nan 0.000 0.435 44 G N 4.663 113.479 108.800 0.026 0.000 2.723 44 G HA2 0.533 4.487 3.960 -0.009 0.000 0.295 44 G HA3 0.533 4.487 3.960 -0.009 0.000 0.295 44 G C -1.505 173.432 174.900 0.061 0.000 1.464 44 G CA -0.371 44.748 45.100 0.031 0.000 1.012 44 G HN 0.432 nan 8.290 nan 0.000 0.522 45 V N 2.179 122.068 119.914 -0.042 0.000 2.407 45 V HA 0.421 4.535 4.120 -0.009 0.000 0.278 45 V C 0.358 176.474 176.094 0.037 0.000 1.037 45 V CA -0.738 61.526 62.300 -0.060 0.000 0.900 45 V CB 1.456 33.177 31.823 -0.170 0.000 0.983 45 V HN 0.721 nan 8.190 nan 0.000 0.459 46 K N 4.582 125.033 120.400 0.085 0.000 2.263 46 K HA 0.344 4.659 4.320 -0.009 0.000 0.272 46 K C -0.501 176.118 176.600 0.031 0.000 1.033 46 K CA -0.466 55.885 56.287 0.108 0.000 0.884 46 K CB 0.534 33.194 32.500 0.267 0.000 1.107 46 K HN 0.664 nan 8.250 nan 0.000 0.460 47 N N 5.559 124.273 118.700 0.023 0.000 2.457 47 N HA 0.250 4.985 4.740 -0.009 0.000 0.250 47 N C -0.733 174.783 175.510 0.010 0.000 0.982 47 N CA -0.265 52.789 53.050 0.008 0.000 0.941 47 N CB 1.080 39.572 38.487 0.008 0.000 1.120 47 N HN 0.514 nan 8.380 nan 0.000 0.505 48 I N 3.443 124.013 120.570 0.001 0.000 2.307 48 I HA 0.260 4.424 4.170 -0.009 0.000 0.289 48 I C -2.121 173.987 176.117 -0.014 0.000 1.021 48 I CA -2.066 59.233 61.300 -0.000 0.000 1.224 48 I CB 1.219 39.219 38.000 0.002 0.000 1.376 48 I HN 0.086 nan 8.210 nan 0.000 0.470 49 P HA 0.018 nan 4.420 nan 0.000 0.261 49 P C -0.120 177.165 177.300 -0.025 0.000 1.183 49 P CA 0.354 63.447 63.100 -0.012 0.000 0.761 49 P CB 0.205 31.904 31.700 -0.003 0.000 0.785 50 N N 1.401 120.078 118.700 -0.037 0.000 2.753 50 N HA -0.199 4.535 4.740 -0.009 0.000 0.251 50 N C 0.456 175.887 175.510 -0.130 0.000 1.097 50 N CA 1.275 54.288 53.050 -0.063 0.000 0.786 50 N CB -1.096 37.375 38.487 -0.027 0.000 1.137 50 N HN 0.634 nan 8.380 nan 0.000 0.566 51 E N -1.012 119.120 120.200 -0.113 0.000 2.940 51 E HA 0.482 4.827 4.350 -0.009 0.000 0.203 51 E C 0.113 176.644 176.600 -0.114 0.000 0.995 51 E CA 0.584 56.900 56.400 -0.139 0.000 1.396 51 E CB 0.855 30.510 29.700 -0.075 0.000 1.310 51 E HN 0.277 nan 8.360 nan 0.000 0.613 52 A N 1.101 123.878 122.820 -0.071 0.000 2.597 52 A HA 0.425 4.739 4.320 -0.009 0.000 0.292 52 A C -1.826 175.729 177.584 -0.049 0.000 1.057 52 A CA -0.557 51.444 52.037 -0.060 0.000 0.674 52 A CB 1.673 20.641 19.000 -0.053 0.000 1.278 52 A HN 0.040 nan 8.150 nan 0.000 0.416 53 Q N 1.478 121.244 119.800 -0.057 0.000 2.381 53 Q HA 0.644 4.978 4.340 -0.009 0.000 0.263 53 Q C -1.593 174.332 176.000 -0.124 0.000 1.030 53 Q CA -0.380 55.387 55.803 -0.060 0.000 0.772 53 Q CB 0.675 29.397 28.738 -0.026 0.000 1.232 53 Q HN 0.648 nan 8.270 nan 0.000 0.476 54 I N 5.543 126.007 120.570 -0.176 0.000 2.312 54 I HA 0.299 4.464 4.170 -0.009 0.000 0.290 54 I C -0.348 175.484 176.117 -0.475 0.000 1.008 54 I CA -0.631 60.443 61.300 -0.378 0.000 1.226 54 I CB 1.080 38.770 38.000 -0.517 0.000 1.371 54 I HN 0.571 nan 8.210 nan 0.000 0.468 55 I N 6.885 127.162 120.570 -0.489 0.000 2.310 55 I HA 0.251 4.416 4.170 -0.009 0.000 0.287 55 I C -0.356 175.559 176.117 -0.336 0.000 1.073 55 I CA -0.243 60.803 61.300 -0.423 0.000 1.216 55 I CB -0.018 37.610 38.000 -0.620 0.000 1.415 55 I HN 0.324 nan 8.210 nan 0.000 0.480 56 F N 6.216 126.136 119.950 -0.049 0.000 2.399 56 F HA 0.410 4.932 4.527 -0.010 0.000 0.342 56 F C 0.277 176.105 175.800 0.048 0.000 1.106 56 F CA -0.363 57.647 58.000 0.015 0.000 1.196 56 F CB 0.732 39.735 39.000 0.004 0.000 1.163 56 F HN 0.200 nan 8.300 nan 0.000 0.547 57 L N 3.073 124.472 121.223 0.293 0.000 2.353 57 L HA 0.302 4.636 4.340 -0.009 0.000 0.270 57 L C -0.800 176.171 176.870 0.167 0.000 1.003 57 L CA -0.816 54.150 54.840 0.210 0.000 0.862 57 L CB 1.226 43.410 42.059 0.208 0.000 1.221 57 L HN 0.481 nan 8.230 nan 0.000 0.430 58 D N 2.503 122.977 120.400 0.123 0.000 2.304 58 D HA 0.398 5.033 4.640 -0.009 0.000 0.250 58 D C -0.105 176.238 176.300 0.072 0.000 1.107 58 D CA 0.198 54.244 54.000 0.078 0.000 0.885 58 D CB 1.344 42.169 40.800 0.041 0.000 1.192 58 D HN 0.544 nan 8.370 nan 0.000 0.436 59 T N 0.386 114.975 114.554 0.058 0.000 2.906 59 T HA 0.674 5.018 4.350 -0.009 0.000 0.295 59 T C -2.787 171.934 174.700 0.035 0.000 1.075 59 T CA -2.165 59.967 62.100 0.053 0.000 1.005 59 T CB 1.633 70.532 68.868 0.052 0.000 1.136 59 T HN 0.070 nan 8.240 nan 0.000 0.498 60 P HA 0.289 nan 4.420 nan 0.000 0.268 60 P C 0.574 177.885 177.300 0.018 0.000 1.205 60 P CA 0.083 63.201 63.100 0.029 0.000 0.771 60 P CB 0.069 31.801 31.700 0.053 0.000 0.858 61 G N 3.319 112.122 108.800 0.006 0.000 2.305 61 G HA2 0.115 4.069 3.960 -0.009 0.000 0.243 61 G HA3 0.115 4.069 3.960 -0.009 0.000 0.243 61 G C -0.014 174.911 174.900 0.042 0.000 1.288 61 G CA -0.410 44.688 45.100 -0.003 0.000 0.901 61 G HN 0.446 nan 8.290 nan 0.000 0.516 62 I N 2.648 123.191 120.570 -0.045 0.000 2.471 62 I HA 0.275 4.440 4.170 -0.009 0.000 0.286 62 I C 0.298 176.427 176.117 0.021 0.000 1.079 62 I CA -0.113 61.100 61.300 -0.144 0.000 1.398 62 I CB 0.264 37.955 38.000 -0.515 0.000 1.403 62 I HN 0.664 nan 8.210 nan 0.000 0.530 63 Y N 3.763 123.974 120.300 -0.148 0.000 2.829 63 Y HA 0.556 5.100 4.550 -0.009 0.000 0.322 63 Y C -1.144 174.734 175.900 -0.037 0.000 1.357 63 Y CA -1.650 56.399 58.100 -0.084 0.000 1.081 63 Y CB 0.891 39.306 38.460 -0.075 0.000 1.339 63 Y HN 0.372 nan 8.280 nan 0.000 0.469 64 E N 2.573 122.704 120.200 -0.115 0.000 2.173 64 E HA 0.345 4.689 4.350 -0.009 0.000 0.249 64 E C -2.640 173.791 176.600 -0.281 0.000 0.923 64 E CA -1.906 54.388 56.400 -0.176 0.000 0.754 64 E CB 0.997 30.696 29.700 -0.002 0.000 1.177 64 E HN 0.402 nan 8.360 nan 0.000 0.430 65 P HA 0.022 nan 4.420 nan 0.000 0.275 65 P C -0.185 176.953 177.300 -0.270 0.000 1.227 65 P CA -0.388 62.395 63.100 -0.529 0.000 0.781 65 P CB 0.712 31.866 31.700 -0.910 0.000 0.906 66 K N 2.237 122.565 120.400 -0.120 0.000 2.336 66 K HA -0.034 4.280 4.320 -0.009 0.000 0.262 66 K C 0.849 177.471 176.600 0.038 0.000 0.992 66 K CA 0.054 56.327 56.287 -0.024 0.000 0.927 66 K CB 0.424 32.923 32.500 -0.002 0.000 0.956 66 K HN 0.119 nan 8.250 nan 0.000 0.495 67 K N 0.794 121.264 120.400 0.116 0.000 2.059 67 K HA -0.209 4.106 4.320 -0.009 0.000 0.212 67 K C 1.964 178.674 176.600 0.185 0.000 1.050 67 K CA 2.415 58.815 56.287 0.188 0.000 0.927 67 K CB -0.314 32.235 32.500 0.082 0.000 0.714 67 K HN 0.767 nan 8.250 nan 0.000 0.447 68 S N 0.349 116.102 115.700 0.088 0.000 2.522 68 S HA -0.064 4.400 4.470 -0.009 0.000 0.227 68 S C 0.698 175.326 174.600 0.046 0.000 0.986 68 S CA 0.396 58.631 58.200 0.059 0.000 0.929 68 S CB -0.096 63.117 63.200 0.023 0.000 0.769 68 S HN 0.134 nan 8.310 nan 0.000 0.529 69 D N 1.990 122.400 120.400 0.017 0.000 2.551 69 D HA 0.230 4.864 4.640 -0.009 0.000 0.223 69 D C 1.063 177.362 176.300 -0.003 0.000 1.144 69 D CA -0.171 53.797 54.000 -0.055 0.000 1.025 69 D CB 0.280 41.002 40.800 -0.130 0.000 1.085 69 D HN 0.055 nan 8.370 nan 0.000 0.506 70 V N 3.123 123.090 119.914 0.089 0.000 2.343 70 V HA -0.243 3.872 4.120 -0.009 0.000 0.247 70 V C 2.385 178.558 176.094 0.131 0.000 1.051 70 V CA 1.166 63.561 62.300 0.158 0.000 1.036 70 V CB -0.525 31.375 31.823 0.128 0.000 0.654 70 V HN 0.463 nan 8.190 nan 0.000 0.451 71 L N 1.537 122.807 121.223 0.079 0.000 2.012 71 L HA -0.084 4.251 4.340 -0.009 0.000 0.210 71 L C 2.364 179.281 176.870 0.077 0.000 1.073 71 L CA 2.611 57.516 54.840 0.109 0.000 0.748 71 L CB -1.393 40.681 42.059 0.025 0.000 0.891 71 L HN 0.267 nan 8.230 nan 0.000 0.431 72 G N -1.974 106.827 108.800 0.002 0.000 2.440 72 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.218 72 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.218 72 G C 1.359 176.152 174.900 -0.178 0.000 1.154 72 G CA 1.185 46.250 45.100 -0.058 0.000 0.767 72 G HN 0.643 nan 8.290 nan 0.000 0.552 73 H N 0.163 119.210 119.070 -0.038 0.000 2.357 73 H HA 0.019 4.569 4.556 -0.009 0.000 0.301 73 H C 3.035 178.370 175.328 0.013 0.000 1.082 73 H CA 1.269 57.296 56.048 -0.034 0.000 1.342 73 H CB 0.195 29.946 29.762 -0.018 0.000 1.389 73 H HN 0.333 nan 8.280 nan 0.000 0.511 74 S N 0.329 116.126 115.700 0.163 0.000 2.368 74 S HA -0.200 4.264 4.470 -0.009 0.000 0.225 74 S C 2.114 176.788 174.600 0.123 0.000 1.030 74 S CA 1.345 59.631 58.200 0.144 0.000 0.999 74 S CB -0.184 63.120 63.200 0.174 0.000 0.844 74 S HN 0.321 nan 8.310 nan 0.000 0.459 75 M N 0.633 120.299 119.600 0.110 0.000 2.108 75 M HA -0.098 4.376 4.480 -0.009 0.000 0.261 75 M C 2.118 178.461 176.300 0.071 0.000 1.066 75 M CA 1.230 56.589 55.300 0.099 0.000 1.107 75 M CB -0.570 32.102 32.600 0.120 0.000 1.356 75 M HN 0.150 nan 8.290 nan 0.000 0.406 76 V N -0.125 119.812 119.914 0.037 0.000 2.427 76 V HA -0.192 3.923 4.120 -0.009 0.000 0.248 76 V C 2.324 178.472 176.094 0.090 0.000 1.051 76 V CA 1.499 63.814 62.300 0.025 0.000 1.048 76 V CB -0.663 31.154 31.823 -0.010 0.000 0.666 76 V HN 0.385 nan 8.190 nan 0.000 0.456 77 E N 0.110 120.370 120.200 0.099 0.000 2.110 77 E HA -0.152 4.192 4.350 -0.009 0.000 0.193 77 E C 2.136 178.788 176.600 0.085 0.000 0.988 77 E CA 1.263 57.721 56.400 0.097 0.000 0.804 77 E CB -0.276 29.475 29.700 0.085 0.000 0.745 77 E HN 0.577 nan 8.360 nan 0.000 0.458 78 I N 0.850 121.471 120.570 0.085 0.000 2.226 78 I HA -0.266 3.899 4.170 -0.009 0.000 0.245 78 I C 2.425 178.585 176.117 0.071 0.000 1.100 78 I CA 1.083 62.431 61.300 0.080 0.000 1.374 78 I CB -0.316 37.739 38.000 0.093 0.000 1.057 78 I HN 0.003 nan 8.210 nan 0.000 0.413 79 A N 0.816 123.673 122.820 0.062 0.000 1.877 79 A HA -0.240 4.075 4.320 -0.009 0.000 0.216 79 A C 2.310 179.936 177.584 0.070 0.000 1.186 79 A CA 1.739 53.803 52.037 0.044 0.000 0.620 79 A CB -0.479 18.513 19.000 -0.014 0.000 0.822 79 A HN 0.300 nan 8.150 nan 0.000 0.443 80 K N -1.091 119.376 120.400 0.110 0.000 2.063 80 K HA -0.214 4.100 4.320 -0.009 0.000 0.208 80 K C 2.393 179.040 176.600 0.079 0.000 1.048 80 K CA 1.656 58.028 56.287 0.141 0.000 0.928 80 K CB -0.127 32.473 32.500 0.167 0.000 0.713 80 K HN 0.444 nan 8.250 nan 0.000 0.442 81 Q N 0.751 120.588 119.800 0.061 0.000 2.084 81 Q HA -0.081 4.253 4.340 -0.009 0.000 0.202 81 Q C 1.894 177.909 176.000 0.026 0.000 0.978 81 Q CA 1.846 57.670 55.803 0.036 0.000 0.844 81 Q CB -0.134 28.626 28.738 0.036 0.000 0.898 81 Q HN 0.147 nan 8.270 nan 0.000 0.426 82 S N -0.032 115.695 115.700 0.045 0.000 2.368 82 S HA -0.076 4.388 4.470 -0.009 0.000 0.225 82 S C 1.836 176.465 174.600 0.050 0.000 1.030 82 S CA 1.043 59.273 58.200 0.051 0.000 0.999 82 S CB -0.306 62.940 63.200 0.077 0.000 0.844 82 S HN 0.364 nan 8.310 nan 0.000 0.459 83 L N 1.277 122.534 121.223 0.056 0.000 2.046 83 L HA -0.158 4.177 4.340 -0.009 0.000 0.208 83 L C 2.750 179.638 176.870 0.030 0.000 1.077 83 L CA 1.468 56.340 54.840 0.053 0.000 0.747 83 L CB -0.456 41.642 42.059 0.065 0.000 0.896 83 L HN 0.416 nan 8.230 nan 0.000 0.432 84 E N 0.425 120.636 120.200 0.017 0.000 2.110 84 E HA -0.250 4.095 4.350 -0.009 0.000 0.193 84 E C 1.806 178.391 176.600 -0.026 0.000 0.988 84 E CA 1.303 57.700 56.400 -0.005 0.000 0.804 84 E CB 0.101 29.796 29.700 -0.008 0.000 0.745 84 E HN 0.520 nan 8.360 nan 0.000 0.458 85 E N 0.172 120.344 120.200 -0.047 0.000 2.427 85 E HA 0.063 4.408 4.350 -0.009 0.000 0.196 85 E C 0.220 176.767 176.600 -0.088 0.000 1.028 85 E CA 0.087 56.410 56.400 -0.129 0.000 0.864 85 E CB 0.307 29.872 29.700 -0.226 0.000 0.813 85 E HN 0.229 nan 8.360 nan 0.000 0.514 86 A N 1.267 124.094 122.820 0.013 0.000 2.407 86 A HA 0.006 4.321 4.320 -0.009 0.000 0.248 86 A C 0.469 178.105 177.584 0.087 0.000 1.082 86 A CA -0.161 51.930 52.037 0.090 0.000 0.785 86 A CB 0.394 19.452 19.000 0.096 0.000 1.020 86 A HN 0.026 nan 8.150 nan 0.000 0.489 87 D N 0.069 120.545 120.400 0.127 0.000 2.338 87 D HA 0.143 4.777 4.640 -0.009 0.000 0.208 87 D C -0.120 176.235 176.300 0.092 0.000 0.997 87 D CA 1.135 55.197 54.000 0.104 0.000 0.880 87 D CB 0.507 41.379 40.800 0.119 0.000 0.980 87 D HN 0.240 nan 8.370 nan 0.000 0.509 88 V N 1.503 121.474 119.914 0.096 0.000 2.760 88 V HA 0.381 4.496 4.120 -0.009 0.000 0.309 88 V C -0.459 175.694 176.094 0.098 0.000 1.077 88 V CA -0.756 61.596 62.300 0.086 0.000 0.910 88 V CB 2.875 34.759 31.823 0.101 0.000 1.008 88 V HN -0.115 nan 8.190 nan 0.000 0.424 89 I N 4.611 125.235 120.570 0.089 0.000 2.378 89 I HA 0.405 4.569 4.170 -0.009 0.000 0.291 89 I C -1.088 175.118 176.117 0.149 0.000 0.992 89 I CA -0.699 60.672 61.300 0.118 0.000 1.154 89 I CB 1.741 39.801 38.000 0.099 0.000 1.315 89 I HN 0.295 nan 8.210 nan 0.000 0.448 90 L N 7.268 128.598 121.223 0.179 0.000 2.255 90 L HA 0.331 4.666 4.340 -0.009 0.000 0.289 90 L C -0.647 176.369 176.870 0.244 0.000 1.046 90 L CA -0.117 54.836 54.840 0.188 0.000 0.816 90 L CB 0.495 42.660 42.059 0.176 0.000 1.197 90 L HN 0.317 nan 8.230 nan 0.000 0.427 91 F N 5.535 125.520 119.950 0.059 0.000 2.361 91 F HA 0.474 4.995 4.527 -0.010 0.000 0.364 91 F C -0.005 175.795 175.800 0.002 0.000 1.120 91 F CA -1.144 56.876 58.000 0.033 0.000 1.102 91 F CB 0.998 40.038 39.000 0.068 0.000 1.183 91 F HN 0.437 nan 8.300 nan 0.000 0.476 92 M N 9.086 128.579 119.600 -0.177 0.000 2.157 92 M HA 0.525 4.999 4.480 -0.009 0.000 0.354 92 M C -1.037 174.953 176.300 -0.516 0.000 1.170 92 M CA -0.454 54.678 55.300 -0.281 0.000 1.060 92 M CB 0.725 33.253 32.600 -0.120 0.000 1.615 92 M HN 0.661 nan 8.290 nan 0.000 0.460 93 I N 0.636 120.940 120.570 -0.443 0.000 3.067 93 I HA 0.619 4.783 4.170 -0.009 0.000 0.312 93 I C -1.066 174.928 176.117 -0.204 0.000 1.073 93 I CA -0.972 60.093 61.300 -0.392 0.000 1.016 93 I CB 1.958 39.697 38.000 -0.435 0.000 1.227 93 I HN 0.473 nan 8.210 nan 0.000 0.456 94 D N 2.357 122.663 120.400 -0.157 0.000 2.232 94 D HA 0.453 5.087 4.640 -0.009 0.000 0.242 94 D C 0.790 177.050 176.300 -0.067 0.000 1.093 94 D CA -0.200 53.741 54.000 -0.099 0.000 0.845 94 D CB 2.184 42.932 40.800 -0.087 0.000 1.124 94 D HN 0.753 nan 8.370 nan 0.000 0.467 95 A N 2.952 125.742 122.820 -0.051 0.000 1.972 95 A HA -0.167 4.148 4.320 -0.009 0.000 0.219 95 A C 1.936 179.508 177.584 -0.021 0.000 1.169 95 A CA 2.213 54.232 52.037 -0.031 0.000 0.635 95 A CB -0.707 18.276 19.000 -0.028 0.000 0.810 95 A HN 0.698 nan 8.150 nan 0.000 0.446 96 T N -2.950 111.589 114.554 -0.026 0.000 3.055 96 T HA 0.047 4.392 4.350 -0.009 0.000 0.265 96 T C 1.385 176.076 174.700 -0.015 0.000 1.111 96 T CA 1.313 63.401 62.100 -0.019 0.000 1.118 96 T CB -0.051 68.804 68.868 -0.022 0.000 0.909 96 T HN 0.640 nan 8.240 nan 0.000 0.501 97 E N 0.638 120.826 120.200 -0.020 0.000 2.244 97 E HA 0.444 4.788 4.350 -0.009 0.000 0.196 97 E C 1.333 177.935 176.600 0.005 0.000 0.939 97 E CA 0.128 56.519 56.400 -0.014 0.000 0.884 97 E CB 0.298 29.979 29.700 -0.032 0.000 0.850 97 E HN 0.620 nan 8.360 nan 0.000 0.481 98 G N 1.486 110.290 108.800 0.006 0.000 2.615 98 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.218 98 G HA3 -0.275 3.679 3.960 -0.009 0.000 0.218 98 G C -1.301 173.652 174.900 0.088 0.000 1.339 98 G CA -0.255 44.878 45.100 0.055 0.000 0.884 98 G HN 0.220 nan 8.290 nan 0.000 0.559 99 W N 2.832 124.110 121.300 -0.036 0.000 2.365 99 W HA 0.670 5.324 4.660 -0.010 0.000 0.371 99 W C 0.361 176.896 176.519 0.027 0.000 1.006 99 W CA -0.591 56.749 57.345 -0.009 0.000 1.528 99 W CB 0.320 29.783 29.460 0.004 0.000 1.497 99 W HN 0.550 nan 8.180 nan 0.000 0.367 100 R N 4.729 125.252 120.500 0.040 0.000 2.541 100 R HA 0.282 4.616 4.340 -0.009 0.000 0.263 100 R C -1.218 175.125 176.300 0.072 0.000 1.112 100 R CA -1.710 54.427 56.100 0.062 0.000 1.170 100 R CB -0.136 30.166 30.300 0.004 0.000 1.167 100 R HN 0.106 nan 8.270 nan 0.000 0.582 101 P HA -0.141 nan 4.420 nan 0.000 0.216 101 P C 0.499 177.844 177.300 0.074 0.000 1.150 101 P CA 1.619 64.785 63.100 0.109 0.000 0.843 101 P CB 0.171 31.923 31.700 0.087 0.000 0.787 102 R N -0.465 120.054 120.500 0.031 0.000 2.081 102 R HA -0.122 4.213 4.340 -0.009 0.000 0.235 102 R C 1.954 178.249 176.300 -0.008 0.000 1.131 102 R CA 1.548 57.660 56.100 0.020 0.000 0.960 102 R CB -0.740 29.562 30.300 0.003 0.000 0.856 102 R HN 0.322 nan 8.270 nan 0.000 0.436 103 D N 0.299 120.632 120.400 -0.111 0.000 2.117 103 D HA -0.150 4.485 4.640 -0.009 0.000 0.198 103 D C 1.776 177.951 176.300 -0.208 0.000 0.982 103 D CA 0.860 54.711 54.000 -0.249 0.000 0.828 103 D CB -0.031 40.338 40.800 -0.718 0.000 0.967 103 D HN 0.158 nan 8.370 nan 0.000 0.464 104 E N 1.154 121.316 120.200 -0.063 0.000 2.058 104 E HA -0.204 4.141 4.350 -0.009 0.000 0.194 104 E C 1.988 178.755 176.600 0.279 0.000 0.997 104 E CA 0.847 57.473 56.400 0.377 0.000 0.801 104 E CB -0.194 29.786 29.700 0.466 0.000 0.746 104 E HN 0.422 nan 8.360 nan 0.000 0.450 105 E N 0.097 120.403 120.200 0.176 0.000 2.051 105 E HA -0.164 4.181 4.350 -0.009 0.000 0.192 105 E C 2.312 179.027 176.600 0.193 0.000 0.991 105 E CA 1.050 57.547 56.400 0.162 0.000 0.799 105 E CB -0.119 29.664 29.700 0.138 0.000 0.748 105 E HN 0.197 nan 8.360 nan 0.000 0.449 106 I N 0.111 120.767 120.570 0.144 0.000 2.163 106 I HA -0.295 3.870 4.170 -0.009 0.000 0.243 106 I C 2.325 178.452 176.117 0.017 0.000 1.085 106 I CA 1.325 62.687 61.300 0.103 0.000 1.347 106 I CB -0.407 37.540 38.000 -0.089 0.000 1.044 106 I HN 0.259 nan 8.210 nan 0.000 0.408 107 Y N 1.654 121.803 120.300 -0.251 0.000 2.128 107 Y HA -0.301 4.243 4.550 -0.010 0.000 0.284 107 Y C 2.702 178.549 175.900 -0.088 0.000 1.154 107 Y CA 1.681 59.609 58.100 -0.288 0.000 1.149 107 Y CB -0.288 38.137 38.460 -0.059 0.000 0.976 107 Y HN 0.163 nan 8.280 nan 0.000 0.505 108 Q N 0.092 119.859 119.800 -0.055 0.000 2.079 108 Q HA -0.154 4.180 4.340 -0.009 0.000 0.200 108 Q C 1.813 177.718 176.000 -0.158 0.000 0.974 108 Q CA 1.991 57.719 55.803 -0.125 0.000 0.840 108 Q CB -0.542 28.225 28.738 0.048 0.000 0.898 108 Q HN 0.696 nan 8.270 nan 0.000 0.430 109 N N -1.229 117.416 118.700 -0.091 0.000 2.405 109 N HA 0.042 4.776 4.740 -0.009 0.000 0.175 109 N C 0.886 176.119 175.510 -0.461 0.000 1.051 109 N CA 0.330 53.225 53.050 -0.258 0.000 0.899 109 N CB 0.232 38.551 38.487 -0.280 0.000 1.000 109 N HN 0.077 nan 8.380 nan 0.000 0.451 110 F N -0.538 119.307 119.950 -0.173 0.000 2.667 110 F HA 0.382 4.904 4.527 -0.010 0.000 0.288 110 F C 1.562 177.244 175.800 -0.198 0.000 1.086 110 F CA -0.046 57.858 58.000 -0.159 0.000 1.297 110 F CB 0.418 39.336 39.000 -0.137 0.000 1.059 110 F HN -0.093 nan 8.300 nan 0.000 0.624 111 I N -0.723 119.767 120.570 -0.134 0.000 3.132 111 I HA -0.024 4.140 4.170 -0.009 0.000 0.255 111 I C 2.236 178.172 176.117 -0.303 0.000 1.118 111 I CA 0.306 61.481 61.300 -0.207 0.000 1.463 111 I CB -0.184 37.669 38.000 -0.244 0.000 1.356 111 I HN -0.142 nan 8.210 nan 0.000 0.463 112 K N 1.618 121.656 120.400 -0.604 0.000 2.063 112 K HA -0.151 4.163 4.320 -0.009 0.000 0.208 112 K C -0.753 175.690 176.600 -0.262 0.000 1.048 112 K CA 1.696 57.651 56.287 -0.554 0.000 0.928 112 K CB -0.754 31.259 32.500 -0.812 0.000 0.713 112 K HN 0.162 nan 8.250 nan 0.000 0.442 113 P HA -0.094 nan 4.420 nan 0.000 0.228 113 P C 0.704 177.943 177.300 -0.101 0.000 1.151 113 P CA 0.892 63.907 63.100 -0.141 0.000 0.770 113 P CB 0.076 31.689 31.700 -0.144 0.000 0.786 114 L N -2.034 119.130 121.223 -0.098 0.000 2.395 114 L HA 0.029 4.364 4.340 -0.009 0.000 0.218 114 L C 0.111 176.959 176.870 -0.037 0.000 1.130 114 L CA 0.255 55.060 54.840 -0.057 0.000 0.826 114 L CB -1.124 40.910 42.059 -0.043 0.000 0.941 114 L HN -0.018 nan 8.230 nan 0.000 0.451 115 N N 1.071 119.746 118.700 -0.041 0.000 2.725 115 N HA -0.193 4.541 4.740 -0.009 0.000 0.251 115 N C -0.477 175.035 175.510 0.002 0.000 1.031 115 N CA 0.997 54.038 53.050 -0.016 0.000 0.720 115 N CB -0.916 37.565 38.487 -0.011 0.000 0.930 115 N HN 0.422 nan 8.380 nan 0.000 0.543 116 K N -0.300 120.102 120.400 0.003 0.000 2.295 116 K HA 0.573 4.887 4.320 -0.009 0.000 0.239 116 K C -2.453 174.150 176.600 0.005 0.000 0.991 116 K CA -1.967 54.330 56.287 0.015 0.000 0.845 116 K CB 1.117 33.629 32.500 0.021 0.000 1.197 116 K HN -0.146 nan 8.250 nan 0.000 0.441 117 P HA 0.052 nan 4.420 nan 0.000 0.267 117 P C -1.210 176.038 177.300 -0.087 0.000 1.209 117 P CA -0.220 62.809 63.100 -0.118 0.000 0.763 117 P CB 0.527 32.134 31.700 -0.155 0.000 0.816 118 V N 5.369 125.231 119.914 -0.087 0.000 2.540 118 V HA 0.408 4.522 4.120 -0.009 0.000 0.302 118 V C 0.177 176.267 176.094 -0.007 0.000 1.035 118 V CA -0.502 61.812 62.300 0.023 0.000 0.873 118 V CB 1.771 33.682 31.823 0.146 0.000 0.992 118 V HN 0.378 nan 8.190 nan 0.000 0.428 119 I N 4.623 125.225 120.570 0.053 0.000 2.355 119 I HA 0.376 4.540 4.170 -0.009 0.000 0.288 119 I C -0.262 175.930 176.117 0.125 0.000 0.999 119 I CA -0.748 60.593 61.300 0.068 0.000 1.163 119 I CB 1.908 39.957 38.000 0.082 0.000 1.316 119 I HN 0.289 nan 8.210 nan 0.000 0.454 120 V N 7.446 127.426 119.914 0.111 0.000 2.508 120 V HA 0.166 4.280 4.120 -0.009 0.000 0.281 120 V C 0.189 176.303 176.094 0.034 0.000 1.041 120 V CA -0.393 61.969 62.300 0.104 0.000 1.016 120 V CB 1.328 33.218 31.823 0.112 0.000 0.984 120 V HN 0.387 nan 8.190 nan 0.000 0.478 121 V N 7.003 126.911 119.914 -0.009 0.000 2.334 121 V HA 0.415 4.529 4.120 -0.009 0.000 0.281 121 V C 0.025 176.075 176.094 -0.074 0.000 1.016 121 V CA -0.363 61.922 62.300 -0.025 0.000 0.832 121 V CB 1.443 33.260 31.823 -0.010 0.000 0.999 121 V HN 0.669 nan 8.190 nan 0.000 0.439 122 I N 4.896 125.435 120.570 -0.052 0.000 2.291 122 I HA 0.282 4.447 4.170 -0.009 0.000 0.292 122 I C 0.340 176.424 176.117 -0.054 0.000 1.064 122 I CA 0.046 61.309 61.300 -0.061 0.000 1.269 122 I CB 0.589 38.566 38.000 -0.039 0.000 1.418 122 I HN 0.550 nan 8.210 nan 0.000 0.485 123 N N 5.402 124.060 118.700 -0.071 0.000 2.476 123 N HA 0.306 5.040 4.740 -0.009 0.000 0.276 123 N C -0.231 175.247 175.510 -0.053 0.000 1.204 123 N CA -0.406 52.608 53.050 -0.061 0.000 0.974 123 N CB 0.753 39.197 38.487 -0.072 0.000 1.204 123 N HN 0.396 nan 8.380 nan 0.000 0.543 124 K N 0.229 120.602 120.400 -0.046 0.000 3.192 124 K HA -0.149 4.166 4.320 -0.009 0.000 0.278 124 K C 0.750 177.331 176.600 -0.031 0.000 1.164 124 K CA 0.812 57.076 56.287 -0.040 0.000 0.816 124 K CB -2.148 30.326 32.500 -0.044 0.000 1.256 124 K HN 0.656 nan 8.250 nan 0.000 0.497 125 I N -1.537 119.016 120.570 -0.027 0.000 3.334 125 I HA -0.110 4.055 4.170 -0.009 0.000 0.282 125 I C 1.653 177.760 176.117 -0.018 0.000 1.313 125 I CA 1.108 62.396 61.300 -0.020 0.000 1.396 125 I CB -0.218 37.772 38.000 -0.016 0.000 1.054 125 I HN 0.160 nan 8.210 nan 0.000 0.495 126 D N 2.881 123.269 120.400 -0.020 0.000 2.347 126 D HA -0.191 4.443 4.640 -0.009 0.000 0.215 126 D C 1.022 177.312 176.300 -0.017 0.000 0.976 126 D CA 0.618 54.608 54.000 -0.018 0.000 0.884 126 D CB -0.110 40.678 40.800 -0.020 0.000 0.915 126 D HN 0.694 nan 8.370 nan 0.000 0.526 127 K N 0.936 121.325 120.400 -0.019 0.000 2.896 127 K HA 0.309 4.623 4.320 -0.009 0.000 0.210 127 K C 1.075 177.666 176.600 -0.015 0.000 1.116 127 K CA -0.355 55.921 56.287 -0.017 0.000 1.050 127 K CB -0.232 32.255 32.500 -0.020 0.000 0.812 127 K HN 0.233 nan 8.250 nan 0.000 0.462 128 I N -3.907 116.655 120.570 -0.013 0.000 4.147 128 I HA 0.433 4.598 4.170 -0.009 0.000 0.329 128 I C 0.575 176.687 176.117 -0.008 0.000 1.424 128 I CA -0.465 60.829 61.300 -0.011 0.000 1.127 128 I CB 0.562 38.556 38.000 -0.011 0.000 1.128 128 I HN 0.323 nan 8.210 nan 0.000 0.417 129 G N 2.391 111.186 108.800 -0.008 0.000 2.509 129 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.259 129 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.259 129 G C -2.390 172.506 174.900 -0.005 0.000 1.169 129 G CA -0.271 44.825 45.100 -0.007 0.000 0.953 129 G HN 0.375 nan 8.290 nan 0.000 0.563 130 P HA 0.441 nan 4.420 nan 0.000 0.266 130 P C 0.958 178.257 177.300 -0.002 0.000 1.195 130 P CA 0.846 63.945 63.100 -0.003 0.000 0.768 130 P CB 0.641 32.340 31.700 -0.002 0.000 0.838 131 A N 4.218 127.037 122.820 -0.001 0.000 1.978 131 A HA -0.240 4.075 4.320 -0.009 0.000 0.220 131 A C 1.836 179.421 177.584 0.002 0.000 1.170 131 A CA 1.892 53.929 52.037 -0.000 0.000 0.636 131 A CB -1.013 17.987 19.000 0.001 0.000 0.810 131 A HN 0.720 nan 8.150 nan 0.000 0.448 132 K N -0.515 119.887 120.400 0.003 0.000 2.281 132 K HA -0.142 4.172 4.320 -0.009 0.000 0.203 132 K C 0.891 177.493 176.600 0.003 0.000 1.046 132 K CA 1.544 57.833 56.287 0.004 0.000 0.938 132 K CB -0.405 32.097 32.500 0.004 0.000 0.737 132 K HN 0.270 nan 8.250 nan 0.000 0.458 133 N N 0.867 119.568 118.700 0.001 0.000 2.550 133 N HA -0.077 4.657 4.740 -0.009 0.000 0.186 133 N C 1.340 176.849 175.510 -0.000 0.000 1.110 133 N CA 0.463 53.513 53.050 0.000 0.000 0.912 133 N CB 0.364 38.850 38.487 -0.002 0.000 0.968 133 N HN 0.133 nan 8.380 nan 0.000 0.448 134 V N 0.333 120.248 119.914 0.000 0.000 3.052 134 V HA 0.071 4.186 4.120 -0.009 0.000 0.254 134 V C 1.848 177.943 176.094 0.002 0.000 1.100 134 V CA 0.453 62.752 62.300 -0.001 0.000 1.112 134 V CB -0.085 31.736 31.823 -0.003 0.000 0.738 134 V HN 0.165 nan 8.190 nan 0.000 0.469 135 L N 0.681 121.908 121.223 0.007 0.000 2.042 135 L HA -0.121 4.214 4.340 -0.009 0.000 0.210 135 L C 0.019 176.896 176.870 0.012 0.000 1.076 135 L CA 1.918 56.766 54.840 0.014 0.000 0.749 135 L CB -1.912 40.156 42.059 0.016 0.000 0.893 135 L HN 0.351 nan 8.230 nan 0.000 0.432 136 P HA -0.177 nan 4.420 nan 0.000 0.218 136 P C 1.709 179.006 177.300 -0.005 0.000 1.149 136 P CA 0.973 64.075 63.100 0.003 0.000 0.817 136 P CB 0.070 31.771 31.700 0.001 0.000 0.785 137 L N -0.614 120.606 121.223 -0.005 0.000 2.056 137 L HA -0.100 4.234 4.340 -0.009 0.000 0.207 137 L C 2.146 178.992 176.870 -0.039 0.000 1.078 137 L CA 1.666 56.500 54.840 -0.009 0.000 0.749 137 L CB -1.237 40.824 42.059 0.004 0.000 0.901 137 L HN -0.132 nan 8.230 nan 0.000 0.433 138 I N -0.264 120.283 120.570 -0.038 0.000 2.163 138 I HA -0.320 3.844 4.170 -0.009 0.000 0.243 138 I C 2.233 178.310 176.117 -0.066 0.000 1.085 138 I CA 1.830 63.081 61.300 -0.082 0.000 1.347 138 I CB -0.486 37.505 38.000 -0.016 0.000 1.044 138 I HN 0.348 nan 8.210 nan 0.000 0.408 139 D N 0.676 121.090 120.400 0.025 0.000 2.117 139 D HA -0.249 4.386 4.640 -0.009 0.000 0.197 139 D C 2.146 178.450 176.300 0.006 0.000 0.987 139 D CA 1.318 55.358 54.000 0.067 0.000 0.829 139 D CB -0.028 40.795 40.800 0.039 0.000 0.961 139 D HN 0.289 nan 8.370 nan 0.000 0.460 140 E N -0.186 119.985 120.200 -0.047 0.000 2.058 140 E HA -0.180 4.165 4.350 -0.009 0.000 0.194 140 E C 2.306 178.790 176.600 -0.192 0.000 0.997 140 E CA 0.977 57.319 56.400 -0.096 0.000 0.801 140 E CB -0.146 29.507 29.700 -0.079 0.000 0.746 140 E HN 0.398 nan 8.360 nan 0.000 0.450 141 I N 0.650 121.075 120.570 -0.241 0.000 2.179 141 I HA -0.280 3.885 4.170 -0.009 0.000 0.242 141 I C 2.553 178.489 176.117 -0.301 0.000 1.088 141 I CA 1.038 62.093 61.300 -0.409 0.000 1.357 141 I CB -0.527 37.243 38.000 -0.384 0.000 1.051 141 I HN 0.212 nan 8.210 nan 0.000 0.409 142 H N 1.503 120.482 119.070 -0.152 0.000 2.319 142 H HA -0.185 4.366 4.556 -0.009 0.000 0.297 142 H C 2.266 177.524 175.328 -0.116 0.000 1.097 142 H CA 1.608 57.596 56.048 -0.101 0.000 1.285 142 H CB -0.203 29.524 29.762 -0.058 0.000 1.368 142 H HN 0.330 nan 8.280 nan 0.000 0.495 143 K N 0.319 120.714 120.400 -0.009 0.000 2.116 143 K HA -0.053 4.262 4.320 -0.009 0.000 0.203 143 K C 2.281 178.788 176.600 -0.156 0.000 1.052 143 K CA 0.537 56.786 56.287 -0.064 0.000 0.952 143 K CB 0.219 32.684 32.500 -0.058 0.000 0.729 143 K HN 0.094 nan 8.250 nan 0.000 0.446 144 K N 0.240 120.465 120.400 -0.292 0.000 2.057 144 K HA -0.091 4.224 4.320 -0.009 0.000 0.206 144 K C 0.047 176.241 176.600 -0.677 0.000 1.050 144 K CA 1.070 57.042 56.287 -0.524 0.000 0.935 144 K CB 0.267 32.321 32.500 -0.743 0.000 0.715 144 K HN 0.197 nan 8.250 nan 0.000 0.439 145 H N 0.060 119.004 119.070 -0.209 0.000 2.716 145 H HA 0.172 4.722 4.556 -0.009 0.000 0.260 145 H C -2.165 173.133 175.328 -0.049 0.000 1.280 145 H CA -2.084 53.889 56.048 -0.125 0.000 1.506 145 H CB 1.604 31.223 29.762 -0.238 0.000 1.514 145 H HN 0.158 nan 8.280 nan 0.000 0.502 146 P HA -0.149 nan 4.420 nan 0.000 0.223 146 P C 0.734 178.096 177.300 0.103 0.000 1.144 146 P CA 0.976 64.123 63.100 0.078 0.000 0.783 146 P CB 0.504 32.230 31.700 0.043 0.000 0.771 147 E N 0.149 120.424 120.200 0.125 0.000 2.268 147 E HA -0.060 4.284 4.350 -0.009 0.000 0.195 147 E C 0.917 177.588 176.600 0.118 0.000 0.995 147 E CA 0.458 56.930 56.400 0.120 0.000 0.836 147 E CB -0.879 28.905 29.700 0.140 0.000 0.763 147 E HN 0.303 nan 8.360 nan 0.000 0.491 148 L N 2.692 123.987 121.223 0.119 0.000 2.395 148 L HA 0.132 4.467 4.340 -0.009 0.000 0.268 148 L C 0.912 177.879 176.870 0.161 0.000 1.223 148 L CA -0.057 54.835 54.840 0.086 0.000 1.093 148 L CB -0.162 41.886 42.059 -0.017 0.000 1.349 148 L HN 0.219 nan 8.230 nan 0.000 0.427 149 T N -2.971 111.682 114.554 0.166 0.000 3.067 149 T HA 0.079 4.424 4.350 -0.009 0.000 0.257 149 T C 0.711 175.578 174.700 0.279 0.000 1.105 149 T CA 0.126 62.370 62.100 0.239 0.000 1.104 149 T CB 0.218 69.173 68.868 0.145 0.000 0.925 149 T HN 0.257 nan 8.240 nan 0.000 0.498 150 E N 1.432 121.729 120.200 0.161 0.000 2.101 150 E HA 0.494 4.838 4.350 -0.009 0.000 0.260 150 E C -0.935 175.714 176.600 0.082 0.000 0.897 150 E CA -0.297 56.188 56.400 0.140 0.000 0.744 150 E CB 1.455 31.219 29.700 0.106 0.000 1.140 150 E HN 0.557 nan 8.360 nan 0.000 0.419 151 I N 2.332 122.944 120.570 0.070 0.000 2.447 151 I HA 0.306 4.470 4.170 -0.009 0.000 0.287 151 I C -0.485 175.651 176.117 0.032 0.000 1.023 151 I CA -1.057 60.241 61.300 -0.004 0.000 1.083 151 I CB 1.981 39.885 38.000 -0.161 0.000 1.245 151 I HN 0.012 nan 8.210 nan 0.000 0.434 152 V N 7.792 127.724 119.914 0.030 0.000 2.378 152 V HA 0.399 4.513 4.120 -0.009 0.000 0.288 152 V C -2.312 173.789 176.094 0.012 0.000 1.016 152 V CA -1.724 60.597 62.300 0.034 0.000 0.840 152 V CB 1.676 33.530 31.823 0.051 0.000 0.994 152 V HN 0.537 nan 8.190 nan 0.000 0.431 153 P HA 0.551 nan 4.420 nan 0.000 0.286 153 P C -0.783 176.516 177.300 -0.003 0.000 1.269 153 P CA -0.149 62.949 63.100 -0.003 0.000 0.787 153 P CB 1.478 33.178 31.700 -0.000 0.000 0.920 154 I N -1.095 119.467 120.570 -0.014 0.000 3.095 154 I HA 0.657 4.821 4.170 -0.009 0.000 0.310 154 I C -1.011 175.092 176.117 -0.024 0.000 1.196 154 I CA -1.109 60.181 61.300 -0.016 0.000 0.985 154 I CB 2.548 40.537 38.000 -0.019 0.000 1.250 154 I HN 0.141 nan 8.210 nan 0.000 0.446 155 S N 2.425 118.110 115.700 -0.024 0.000 2.594 155 S HA 0.686 5.150 4.470 -0.009 0.000 0.322 155 S C 0.725 175.304 174.600 -0.035 0.000 1.085 155 S CA 0.019 58.201 58.200 -0.030 0.000 1.116 155 S CB 1.278 64.463 63.200 -0.025 0.000 0.979 155 S HN 0.914 nan 8.310 nan 0.000 0.465 156 A N 4.868 127.662 122.820 -0.044 0.000 1.930 156 A HA 0.024 4.338 4.320 -0.009 0.000 0.217 156 A C 1.853 179.408 177.584 -0.048 0.000 1.175 156 A CA 1.220 53.226 52.037 -0.052 0.000 0.627 156 A CB -0.589 18.374 19.000 -0.062 0.000 0.815 156 A HN 0.811 nan 8.150 nan 0.000 0.443 157 L N -0.700 120.498 121.223 -0.042 0.000 2.027 157 L HA -0.049 4.285 4.340 -0.009 0.000 0.206 157 L C 1.715 178.566 176.870 -0.032 0.000 1.074 157 L CA 1.889 56.707 54.840 -0.038 0.000 0.745 157 L CB -0.175 41.863 42.059 -0.035 0.000 0.898 157 L HN 0.110 nan 8.230 nan 0.000 0.433 158 K N -0.016 120.366 120.400 -0.029 0.000 2.404 158 K HA 0.302 4.616 4.320 -0.009 0.000 0.194 158 K C 1.076 177.663 176.600 -0.023 0.000 1.023 158 K CA 0.687 56.960 56.287 -0.024 0.000 1.094 158 K CB -0.133 32.355 32.500 -0.020 0.000 0.841 158 K HN 0.442 nan 8.250 nan 0.000 0.523 159 G N 1.880 110.663 108.800 -0.027 0.000 2.246 159 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.273 159 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.273 159 G C 0.136 175.025 174.900 -0.018 0.000 1.055 159 G CA 0.370 45.454 45.100 -0.026 0.000 0.851 159 G HN 0.471 nan 8.290 nan 0.000 0.500 160 A N -0.207 122.602 122.820 -0.017 0.000 2.328 160 A HA 0.706 5.021 4.320 -0.009 0.000 0.284 160 A C 1.137 178.717 177.584 -0.007 0.000 1.160 160 A CA 0.846 52.876 52.037 -0.011 0.000 0.818 160 A CB 0.270 19.264 19.000 -0.011 0.000 1.087 160 A HN 1.698 nan 8.150 nan 0.000 0.504 161 N N 0.432 119.132 118.700 -0.000 0.000 2.782 161 N HA -0.156 4.579 4.740 -0.009 0.000 0.251 161 N C 0.440 175.956 175.510 0.010 0.000 1.101 161 N CA 1.312 54.367 53.050 0.007 0.000 0.764 161 N CB -1.673 36.819 38.487 0.009 0.000 1.122 161 N HN 0.635 nan 8.380 nan 0.000 0.561 162 L N -1.054 120.172 121.223 0.004 0.000 2.217 162 L HA -0.051 4.283 4.340 -0.009 0.000 0.211 162 L C 1.593 178.478 176.870 0.025 0.000 1.107 162 L CA 0.880 55.724 54.840 0.007 0.000 0.783 162 L CB -0.315 41.737 42.059 -0.011 0.000 0.919 162 L HN 0.149 nan 8.230 nan 0.000 0.442 163 D N 0.341 120.756 120.400 0.024 0.000 2.097 163 D HA -0.222 4.413 4.640 -0.009 0.000 0.195 163 D C 2.057 178.382 176.300 0.042 0.000 0.989 163 D CA 1.154 55.173 54.000 0.032 0.000 0.827 163 D CB -0.003 40.812 40.800 0.025 0.000 0.966 163 D HN 0.327 nan 8.370 nan 0.000 0.456 164 E N -0.047 120.177 120.200 0.040 0.000 2.110 164 E HA -0.172 4.172 4.350 -0.009 0.000 0.193 164 E C 2.095 178.734 176.600 0.066 0.000 0.988 164 E CA 0.417 56.847 56.400 0.049 0.000 0.804 164 E CB -0.060 29.667 29.700 0.044 0.000 0.745 164 E HN 0.088 nan 8.360 nan 0.000 0.458 165 L N 0.550 121.811 121.223 0.063 0.000 2.017 165 L HA -0.162 4.173 4.340 -0.009 0.000 0.208 165 L C 2.298 179.236 176.870 0.113 0.000 1.073 165 L CA 1.411 56.301 54.840 0.083 0.000 0.745 165 L CB -0.591 41.506 42.059 0.064 0.000 0.894 165 L HN 0.004 nan 8.230 nan 0.000 0.432 166 V N -0.103 119.874 119.914 0.105 0.000 2.343 166 V HA -0.303 3.812 4.120 -0.009 0.000 0.247 166 V C 2.648 178.801 176.094 0.099 0.000 1.051 166 V CA 2.038 64.412 62.300 0.124 0.000 1.036 166 V CB -0.729 31.159 31.823 0.108 0.000 0.654 166 V HN 0.541 nan 8.190 nan 0.000 0.451 167 K N -0.101 120.345 120.400 0.078 0.000 2.063 167 K HA -0.209 4.105 4.320 -0.009 0.000 0.208 167 K C 2.134 178.781 176.600 0.078 0.000 1.048 167 K CA 2.088 58.413 56.287 0.063 0.000 0.928 167 K CB -0.286 32.245 32.500 0.051 0.000 0.713 167 K HN 0.514 nan 8.250 nan 0.000 0.442 168 T N 1.477 116.098 114.554 0.112 0.000 2.777 168 T HA -0.080 4.265 4.350 -0.009 0.000 0.266 168 T C 1.849 176.691 174.700 0.235 0.000 1.040 168 T CA 1.400 63.602 62.100 0.170 0.000 1.141 168 T CB -0.144 68.832 68.868 0.179 0.000 0.868 168 T HN 0.190 nan 8.240 nan 0.000 0.444 169 I N 0.709 121.396 120.570 0.194 0.000 2.163 169 I HA -0.151 4.014 4.170 -0.009 0.000 0.243 169 I C 2.104 178.311 176.117 0.149 0.000 1.085 169 I CA 0.923 62.340 61.300 0.195 0.000 1.347 169 I CB -0.391 37.705 38.000 0.161 0.000 1.044 169 I HN 0.151 nan 8.210 nan 0.000 0.408 170 L N 0.871 122.146 121.223 0.086 0.000 2.187 170 L HA -0.215 4.119 4.340 -0.009 0.000 0.213 170 L C 2.361 179.227 176.870 -0.007 0.000 1.100 170 L CA 1.649 56.508 54.840 0.033 0.000 0.765 170 L CB -1.073 40.998 42.059 0.020 0.000 0.904 170 L HN 0.225 nan 8.230 nan 0.000 0.437 171 K N -1.476 118.899 120.400 -0.041 0.000 2.211 171 K HA -0.176 4.139 4.320 -0.009 0.000 0.203 171 K C 1.129 177.459 176.600 -0.451 0.000 1.050 171 K CA 1.388 57.522 56.287 -0.256 0.000 0.945 171 K CB 0.022 32.324 32.500 -0.330 0.000 0.732 171 K HN 0.323 nan 8.250 nan 0.000 0.451 172 Y N -0.426 119.899 120.300 0.042 0.000 2.481 172 Y HA 0.212 4.758 4.550 -0.005 0.000 0.247 172 Y C -0.258 175.662 175.900 0.034 0.000 1.151 172 Y CA -0.798 57.328 58.100 0.043 0.000 1.238 172 Y CB 0.623 39.116 38.460 0.055 0.000 1.179 172 Y HN -0.067 nan 8.280 nan 0.000 0.524 173 L N 3.483 124.773 121.223 0.112 0.000 2.319 173 L HA 0.400 4.734 4.340 -0.009 0.000 0.280 173 L C -2.510 174.386 176.870 0.042 0.000 1.099 173 L CA -2.302 52.577 54.840 0.066 0.000 0.828 173 L CB 0.458 42.529 42.059 0.021 0.000 1.150 173 L HN -0.162 nan 8.230 nan 0.000 0.442 174 P HA 0.077 nan 4.420 nan 0.000 0.269 174 P C -1.004 176.309 177.300 0.022 0.000 1.209 174 P CA -0.242 62.882 63.100 0.039 0.000 0.776 174 P CB 0.401 32.130 31.700 0.048 0.000 0.876 175 E N 0.705 120.918 120.200 0.022 0.000 2.373 175 E HA 0.491 4.836 4.350 -0.009 0.000 0.267 175 E C 0.465 177.073 176.600 0.013 0.000 1.032 175 E CA 0.099 56.510 56.400 0.017 0.000 0.889 175 E CB 0.339 30.056 29.700 0.028 0.000 0.984 175 E HN 0.662 nan 8.360 nan 0.000 0.425 176 G N 1.808 110.610 108.800 0.004 0.000 2.339 176 G HA2 0.011 3.965 3.960 -0.009 0.000 0.302 176 G HA3 0.011 3.965 3.960 -0.009 0.000 0.302 176 G C -1.273 173.621 174.900 -0.010 0.000 1.425 176 G CA -0.939 44.162 45.100 0.001 0.000 0.899 176 G HN 0.295 nan 8.290 nan 0.000 0.619 177 E N 0.305 120.499 120.200 -0.010 0.000 2.373 177 E HA 0.411 4.756 4.350 -0.009 0.000 0.263 177 E C -2.026 174.561 176.600 -0.022 0.000 1.073 177 E CA -1.355 55.036 56.400 -0.015 0.000 0.894 177 E CB 0.559 30.252 29.700 -0.012 0.000 1.008 177 E HN 0.206 nan 8.360 nan 0.000 0.420 178 P HA 0.023 nan 4.420 nan 0.000 0.266 178 P C 0.442 177.719 177.300 -0.038 0.000 1.195 178 P CA 0.270 63.362 63.100 -0.014 0.000 0.768 178 P CB 0.502 32.205 31.700 0.005 0.000 0.838 179 L N 0.754 121.939 121.223 -0.063 0.000 2.408 179 L HA 0.186 4.521 4.340 -0.009 0.000 0.215 179 L C 0.469 177.109 176.870 -0.383 0.000 1.081 179 L CA 0.500 55.205 54.840 -0.225 0.000 0.840 179 L CB -0.105 41.775 42.059 -0.298 0.000 1.002 179 L HN 0.304 nan 8.230 nan 0.000 0.468 180 F N -0.316 119.615 119.950 -0.032 0.000 2.507 180 F HA 0.460 4.981 4.527 -0.010 0.000 0.327 180 F C -2.001 173.790 175.800 -0.015 0.000 1.068 180 F CA -2.805 55.184 58.000 -0.018 0.000 0.965 180 F CB 0.378 39.361 39.000 -0.029 0.000 1.192 180 F HN -0.325 nan 8.300 nan 0.000 0.476 181 P HA 0.007 nan 4.420 nan 0.000 0.267 181 P C 0.685 178.042 177.300 0.095 0.000 1.200 181 P CA 0.028 63.191 63.100 0.105 0.000 0.772 181 P CB 0.668 32.422 31.700 0.091 0.000 0.855 182 E N 1.201 121.435 120.200 0.057 0.000 2.118 182 E HA -0.255 4.090 4.350 -0.009 0.000 0.195 182 E C 0.499 177.118 176.600 0.032 0.000 0.992 182 E CA 1.356 57.780 56.400 0.040 0.000 0.804 182 E CB 0.009 29.724 29.700 0.026 0.000 0.741 182 E HN 0.393 nan 8.360 nan 0.000 0.458 183 D N -0.207 120.213 120.400 0.033 0.000 2.349 183 D HA -0.008 4.627 4.640 -0.009 0.000 0.215 183 D C 0.498 176.810 176.300 0.019 0.000 1.016 183 D CA 0.236 54.249 54.000 0.023 0.000 0.870 183 D CB 0.127 40.940 40.800 0.022 0.000 0.917 183 D HN 0.232 nan 8.370 nan 0.000 0.524 184 M N 1.630 121.248 119.600 0.029 0.000 2.111 184 M HA 0.193 4.667 4.480 -0.009 0.000 0.351 184 M C 0.422 176.689 176.300 -0.055 0.000 1.214 184 M CA -0.239 55.066 55.300 0.008 0.000 1.120 184 M CB 0.517 33.154 32.600 0.060 0.000 1.443 184 M HN -0.142 nan 8.290 nan 0.000 0.429 185 I N 1.224 121.756 120.570 -0.063 0.000 4.070 185 I HA 0.323 4.487 4.170 -0.009 0.000 0.328 185 I C 0.290 176.339 176.117 -0.114 0.000 1.298 185 I CA -0.046 61.201 61.300 -0.088 0.000 1.173 185 I CB 0.445 38.422 38.000 -0.037 0.000 1.051 185 I HN 0.537 nan 8.210 nan 0.000 0.409 186 T N -1.741 112.754 114.554 -0.099 0.000 2.865 186 T HA 0.543 4.888 4.350 -0.009 0.000 0.294 186 T C -0.276 174.374 174.700 -0.082 0.000 1.119 186 T CA 0.016 62.063 62.100 -0.088 0.000 1.007 186 T CB 2.003 70.849 68.868 -0.037 0.000 1.225 186 T HN 0.263 nan 8.240 nan 0.000 0.515 187 D N -0.003 120.365 120.400 -0.053 0.000 2.540 187 D HA 0.174 4.809 4.640 -0.009 0.000 0.229 187 D C 0.096 176.410 176.300 0.022 0.000 1.250 187 D CA -0.404 53.591 54.000 -0.009 0.000 0.817 187 D CB -0.246 40.557 40.800 0.006 0.000 1.060 187 D HN 0.491 nan 8.370 nan 0.000 0.508 188 L N 2.227 123.460 121.223 0.017 0.000 2.360 188 L HA 0.332 4.666 4.340 -0.009 0.000 0.276 188 L C -1.744 175.141 176.870 0.025 0.000 1.121 188 L CA -1.441 53.415 54.840 0.028 0.000 0.845 188 L CB 0.745 42.821 42.059 0.028 0.000 1.143 188 L HN -0.088 nan 8.230 nan 0.000 0.452 189 P HA -0.039 nan 4.420 nan 0.000 0.269 189 P C 0.605 177.917 177.300 0.020 0.000 1.215 189 P CA -0.541 62.573 63.100 0.024 0.000 0.780 189 P CB 1.072 32.786 31.700 0.024 0.000 0.898 190 L N 3.353 124.587 121.223 0.018 0.000 2.043 190 L HA -0.192 4.142 4.340 -0.009 0.000 0.212 190 L C 2.472 179.351 176.870 0.015 0.000 1.075 190 L CA 1.863 56.712 54.840 0.015 0.000 0.752 190 L CB -0.845 41.223 42.059 0.015 0.000 0.891 190 L HN 0.318 nan 8.230 nan 0.000 0.432 191 R N -0.947 119.562 120.500 0.015 0.000 2.105 191 R HA -0.139 4.196 4.340 -0.009 0.000 0.239 191 R C 2.245 178.551 176.300 0.010 0.000 1.135 191 R CA 1.778 57.886 56.100 0.012 0.000 0.967 191 R CB -0.441 29.866 30.300 0.012 0.000 0.861 191 R HN 0.426 nan 8.270 nan 0.000 0.442 192 L N 0.178 121.410 121.223 0.015 0.000 2.068 192 L HA -0.130 4.204 4.340 -0.009 0.000 0.204 192 L C 2.458 179.345 176.870 0.027 0.000 1.076 192 L CA 0.494 55.346 54.840 0.020 0.000 0.753 192 L CB -0.492 41.585 42.059 0.029 0.000 0.910 192 L HN 0.179 nan 8.230 nan 0.000 0.439 193 L N 0.686 121.923 121.223 0.023 0.000 1.990 193 L HA -0.230 4.105 4.340 -0.009 0.000 0.213 193 L C 2.637 179.515 176.870 0.013 0.000 1.072 193 L CA 2.196 57.047 54.840 0.019 0.000 0.755 193 L CB -0.589 41.478 42.059 0.014 0.000 0.889 193 L HN 0.152 nan 8.230 nan 0.000 0.432 194 A N -0.498 122.327 122.820 0.009 0.000 1.933 194 A HA -0.069 4.246 4.320 -0.009 0.000 0.218 194 A C 2.458 180.040 177.584 -0.003 0.000 1.175 194 A CA 1.793 53.831 52.037 0.001 0.000 0.628 194 A CB -1.218 17.783 19.000 0.003 0.000 0.814 194 A HN 0.653 nan 8.150 nan 0.000 0.444 195 A N -0.419 122.401 122.820 -0.001 0.000 1.902 195 A HA -0.141 4.173 4.320 -0.009 0.000 0.217 195 A C 1.952 179.541 177.584 0.008 0.000 1.181 195 A CA 1.642 53.674 52.037 -0.009 0.000 0.623 195 A CB -0.398 18.592 19.000 -0.017 0.000 0.818 195 A HN 0.462 nan 8.150 nan 0.000 0.443 196 E N -0.086 120.132 120.200 0.030 0.000 2.077 196 E HA -0.144 4.201 4.350 -0.009 0.000 0.193 196 E C 1.975 178.583 176.600 0.013 0.000 0.989 196 E CA 1.047 57.471 56.400 0.041 0.000 0.800 196 E CB -0.382 29.349 29.700 0.052 0.000 0.746 196 E HN 0.729 nan 8.360 nan 0.000 0.452 197 I N 0.549 121.121 120.570 0.002 0.000 2.179 197 I HA -0.244 3.921 4.170 -0.009 0.000 0.242 197 I C 2.420 178.524 176.117 -0.020 0.000 1.088 197 I CA 0.718 62.012 61.300 -0.010 0.000 1.357 197 I CB -0.182 37.810 38.000 -0.013 0.000 1.051 197 I HN -0.072 nan 8.210 nan 0.000 0.409 198 V N 0.658 120.557 119.914 -0.025 0.000 2.343 198 V HA -0.297 3.818 4.120 -0.009 0.000 0.247 198 V C 2.595 178.668 176.094 -0.035 0.000 1.051 198 V CA 1.978 64.255 62.300 -0.038 0.000 1.036 198 V CB -0.782 31.012 31.823 -0.047 0.000 0.654 198 V HN 0.404 nan 8.190 nan 0.000 0.451 199 R N 0.037 120.523 120.500 -0.023 0.000 2.073 199 R HA -0.224 4.110 4.340 -0.009 0.000 0.234 199 R C 2.417 178.708 176.300 -0.015 0.000 1.134 199 R CA 2.062 58.153 56.100 -0.015 0.000 0.952 199 R CB -0.327 29.981 30.300 0.013 0.000 0.850 199 R HN 0.649 nan 8.270 nan 0.000 0.433 200 E N 0.104 120.295 120.200 -0.014 0.000 2.070 200 E HA -0.239 4.106 4.350 -0.009 0.000 0.197 200 E C 1.478 178.063 176.600 -0.026 0.000 1.004 200 E CA 1.454 57.843 56.400 -0.019 0.000 0.805 200 E CB 0.174 29.863 29.700 -0.018 0.000 0.744 200 E HN 0.154 nan 8.360 nan 0.000 0.451 201 K N 0.020 120.402 120.400 -0.030 0.000 2.097 201 K HA -0.050 4.264 4.320 -0.009 0.000 0.205 201 K C 1.942 178.521 176.600 -0.036 0.000 1.050 201 K CA 1.049 57.315 56.287 -0.035 0.000 0.938 201 K CB -0.520 31.955 32.500 -0.042 0.000 0.718 201 K HN 0.188 nan 8.250 nan 0.000 0.442 202 A N 1.175 123.974 122.820 -0.035 0.000 1.930 202 A HA -0.089 4.226 4.320 -0.009 0.000 0.217 202 A C 2.281 179.851 177.584 -0.024 0.000 1.175 202 A CA 1.420 53.438 52.037 -0.032 0.000 0.627 202 A CB -0.396 18.584 19.000 -0.033 0.000 0.815 202 A HN 0.193 nan 8.150 nan 0.000 0.443 203 M N -1.408 118.179 119.600 -0.022 0.000 2.132 203 M HA -0.113 4.361 4.480 -0.009 0.000 0.263 203 M C 2.453 178.738 176.300 -0.026 0.000 1.065 203 M CA 1.955 57.242 55.300 -0.021 0.000 1.122 203 M CB -0.364 32.223 32.600 -0.022 0.000 1.365 203 M HN 0.609 nan 8.290 nan 0.000 0.411 204 M N 0.349 119.933 119.600 -0.028 0.000 2.149 204 M HA -0.202 4.273 4.480 -0.009 0.000 0.261 204 M C 1.367 177.650 176.300 -0.028 0.000 1.064 204 M CA 1.728 57.010 55.300 -0.029 0.000 1.102 204 M CB 0.040 32.622 32.600 -0.030 0.000 1.369 204 M HN 0.244 nan 8.290 nan 0.000 0.408 205 L N 0.229 121.435 121.223 -0.028 0.000 2.607 205 L HA 0.147 4.481 4.340 -0.009 0.000 0.228 205 L C 0.618 177.474 176.870 -0.024 0.000 1.123 205 L CA -0.285 54.539 54.840 -0.027 0.000 0.890 205 L CB -0.067 41.973 42.059 -0.031 0.000 1.103 205 L HN 0.338 nan 8.230 nan 0.000 0.468 206 T N -2.903 111.638 114.554 -0.022 0.000 2.926 206 T HA 0.740 5.085 4.350 -0.009 0.000 0.289 206 T C -0.250 174.439 174.700 -0.020 0.000 1.054 206 T CA -0.840 61.249 62.100 -0.018 0.000 1.015 206 T CB 2.656 71.516 68.868 -0.013 0.000 1.167 206 T HN -0.048 nan 8.240 nan 0.000 0.526 207 R N -0.104 120.385 120.500 -0.018 0.000 2.888 207 R HA 0.677 5.011 4.340 -0.009 0.000 0.264 207 R C -0.035 176.253 176.300 -0.021 0.000 1.045 207 R CA -0.712 55.376 56.100 -0.021 0.000 0.962 207 R CB 1.361 31.649 30.300 -0.019 0.000 1.210 207 R HN 1.027 nan 8.270 nan 0.000 0.479 208 E N 0.100 120.285 120.200 -0.025 0.000 3.132 208 E HA -0.336 4.009 4.350 -0.009 0.000 0.362 208 E C 0.396 176.978 176.600 -0.030 0.000 1.473 208 E CA 1.377 57.762 56.400 -0.026 0.000 1.471 208 E CB -0.753 28.935 29.700 -0.021 0.000 1.727 208 E HN 0.601 nan 8.360 nan 0.000 0.509 209 E N 0.354 120.539 120.200 -0.026 0.000 2.481 209 E HA 0.058 4.402 4.350 -0.009 0.000 0.195 209 E C 1.674 178.263 176.600 -0.018 0.000 1.047 209 E CA 0.652 57.035 56.400 -0.029 0.000 0.867 209 E CB 0.370 30.053 29.700 -0.028 0.000 0.858 209 E HN 0.311 nan 8.360 nan 0.000 0.513 210 V N 1.090 120.998 119.914 -0.010 0.000 2.307 210 V HA -0.171 3.943 4.120 -0.009 0.000 0.245 210 V C -0.884 175.217 176.094 0.012 0.000 1.045 210 V CA 1.743 64.046 62.300 0.005 0.000 1.024 210 V CB -1.425 30.400 31.823 0.003 0.000 0.651 210 V HN 0.220 nan 8.190 nan 0.000 0.449 211 P HA -0.194 nan 4.420 nan 0.000 0.216 211 P C 1.920 179.227 177.300 0.011 0.000 1.157 211 P CA 2.561 65.659 63.100 -0.004 0.000 0.880 211 P CB -0.328 31.358 31.700 -0.024 0.000 0.791 212 T N -3.977 110.574 114.554 -0.006 0.000 3.055 212 T HA -0.029 4.315 4.350 -0.009 0.000 0.265 212 T C 1.754 176.486 174.700 0.053 0.000 1.111 212 T CA 0.992 63.089 62.100 -0.004 0.000 1.118 212 T CB -1.075 67.753 68.868 -0.067 0.000 0.909 212 T HN 0.162 nan 8.240 nan 0.000 0.501 213 S N 0.651 116.393 115.700 0.070 0.000 2.522 213 S HA 0.224 4.689 4.470 -0.009 0.000 0.227 213 S C 0.613 175.457 174.600 0.407 0.000 0.986 213 S CA -0.474 57.811 58.200 0.142 0.000 0.929 213 S CB -0.820 62.428 63.200 0.079 0.000 0.769 213 S HN 0.588 nan 8.310 nan 0.000 0.529 214 I N 2.176 122.919 120.570 0.289 0.000 2.395 214 I HA 0.574 4.738 4.170 -0.009 0.000 0.289 214 I C 0.410 176.638 176.117 0.185 0.000 1.023 214 I CA -0.423 60.992 61.300 0.193 0.000 1.350 214 I CB 1.346 39.384 38.000 0.064 0.000 1.409 214 I HN 0.285 nan 8.210 nan 0.000 0.507 215 A N 6.026 128.735 122.820 -0.186 0.000 2.430 215 A HA 0.925 5.239 4.320 -0.009 0.000 0.300 215 A C -1.063 176.206 177.584 -0.525 0.000 1.124 215 A CA -0.557 51.184 52.037 -0.494 0.000 0.766 215 A CB 1.798 19.900 19.000 -1.495 0.000 1.328 215 A HN 0.405 nan 8.150 nan 0.000 0.424 216 V N 0.668 120.315 119.914 -0.445 0.000 2.709 216 V HA 0.633 4.747 4.120 -0.009 0.000 0.308 216 V C -0.702 175.196 176.094 -0.328 0.000 1.062 216 V CA -0.695 61.409 62.300 -0.327 0.000 0.901 216 V CB 1.962 33.702 31.823 -0.139 0.000 1.003 216 V HN 0.937 nan 8.190 nan 0.000 0.425 217 K N 4.203 124.467 120.400 -0.227 0.000 2.463 217 K HA 0.608 4.922 4.320 -0.009 0.000 0.255 217 K C -1.353 175.234 176.600 -0.022 0.000 0.942 217 K CA -0.421 55.821 56.287 -0.077 0.000 0.814 217 K CB 1.145 33.665 32.500 0.034 0.000 1.122 217 K HN 0.451 nan 8.250 nan 0.000 0.425 218 I N 4.837 125.404 120.570 -0.004 0.000 2.315 218 I HA 0.230 4.395 4.170 -0.009 0.000 0.291 218 I C 0.484 176.617 176.117 0.027 0.000 1.006 218 I CA -0.244 61.064 61.300 0.013 0.000 1.265 218 I CB 1.210 39.215 38.000 0.009 0.000 1.387 218 I HN 0.695 nan 8.210 nan 0.000 0.475 219 N N 4.188 122.911 118.700 0.039 0.000 2.414 219 N HA 0.060 4.795 4.740 -0.009 0.000 0.177 219 N C 0.325 175.856 175.510 0.035 0.000 1.062 219 N CA 0.381 53.455 53.050 0.040 0.000 0.890 219 N CB 1.295 39.813 38.487 0.051 0.000 1.070 219 N HN 0.655 nan 8.380 nan 0.000 0.454 220 E N 0.179 120.403 120.200 0.040 0.000 2.352 220 E HA 0.429 4.774 4.350 -0.009 0.000 0.280 220 E C -1.651 174.971 176.600 0.037 0.000 0.930 220 E CA -0.400 56.021 56.400 0.035 0.000 0.765 220 E CB 1.842 31.565 29.700 0.037 0.000 1.219 220 E HN -0.095 nan 8.360 nan 0.000 0.434 221 I N 3.905 124.493 120.570 0.029 0.000 2.466 221 I HA 0.426 4.591 4.170 -0.009 0.000 0.289 221 I C -0.736 175.395 176.117 0.024 0.000 1.026 221 I CA -0.519 60.798 61.300 0.030 0.000 1.078 221 I CB 1.727 39.742 38.000 0.025 0.000 1.249 221 I HN 0.431 nan 8.210 nan 0.000 0.429 222 K N 4.965 125.379 120.400 0.024 0.000 2.533 222 K HA 0.731 5.045 4.320 -0.009 0.000 0.272 222 K C -3.230 173.379 176.600 0.014 0.000 0.985 222 K CA -2.014 54.282 56.287 0.015 0.000 0.876 222 K CB 1.872 34.378 32.500 0.009 0.000 1.452 222 K HN 0.025 nan 8.250 nan 0.000 0.439 223 P HA 0.102 nan 4.420 nan 0.000 0.274 223 P C -0.161 177.138 177.300 -0.001 0.000 1.231 223 P CA -0.116 62.989 63.100 0.007 0.000 0.790 223 P CB 0.696 32.399 31.700 0.005 0.000 0.951 224 G N 1.382 110.182 108.800 0.000 0.000 2.491 224 G HA2 -0.026 3.928 3.960 -0.009 0.000 0.238 224 G HA3 -0.026 3.928 3.960 -0.009 0.000 0.238 224 G C 0.448 175.336 174.900 -0.021 0.000 1.277 224 G CA -0.238 44.852 45.100 -0.016 0.000 0.851 224 G HN 0.381 nan 8.290 nan 0.000 0.573 225 D N 1.509 121.887 120.400 -0.037 0.000 2.137 225 D HA -0.068 4.566 4.640 -0.009 0.000 0.202 225 D C 2.610 178.898 176.300 -0.020 0.000 0.970 225 D CA 1.451 55.434 54.000 -0.029 0.000 0.837 225 D CB -0.051 40.727 40.800 -0.038 0.000 0.981 225 D HN 0.410 nan 8.370 nan 0.000 0.475 226 A N 0.533 123.340 122.820 -0.021 0.000 1.855 226 A HA -0.068 4.246 4.320 -0.009 0.000 0.213 226 A C 1.247 178.829 177.584 -0.003 0.000 1.195 226 A CA 0.668 52.699 52.037 -0.011 0.000 0.610 226 A CB -0.182 18.812 19.000 -0.009 0.000 0.837 226 A HN 0.123 nan 8.150 nan 0.000 0.444 227 N N -0.097 118.603 118.700 0.000 0.000 2.501 227 N HA 0.356 5.090 4.740 -0.009 0.000 0.245 227 N C -2.546 172.968 175.510 0.006 0.000 0.974 227 N CA -2.405 50.649 53.050 0.006 0.000 0.941 227 N CB 1.486 39.981 38.487 0.014 0.000 1.122 227 N HN -0.097 nan 8.380 nan 0.000 0.507 228 P HA 0.046 nan 4.420 nan 0.000 0.230 228 P C 0.082 177.387 177.300 0.008 0.000 1.158 228 P CA 1.018 64.120 63.100 0.004 0.000 0.769 228 P CB 0.278 31.980 31.700 0.003 0.000 0.807 229 N N -1.444 117.262 118.700 0.010 0.000 2.446 229 N HA 0.046 4.780 4.740 -0.009 0.000 0.179 229 N C 0.874 176.394 175.510 0.017 0.000 1.054 229 N CA -0.105 52.953 53.050 0.012 0.000 0.905 229 N CB -0.141 38.352 38.487 0.011 0.000 0.973 229 N HN 0.177 nan 8.380 nan 0.000 0.448 230 M N 1.837 121.450 119.600 0.021 0.000 2.228 230 M HA 0.148 4.623 4.480 -0.009 0.000 0.351 230 M C -1.067 175.253 176.300 0.034 0.000 1.233 230 M CA -0.024 55.296 55.300 0.033 0.000 1.129 230 M CB 0.701 33.328 32.600 0.045 0.000 1.604 230 M HN -0.036 nan 8.290 nan 0.000 0.457 231 L N 5.814 127.062 121.223 0.041 0.000 2.257 231 L HA 0.376 4.710 4.340 -0.009 0.000 0.290 231 L C -0.827 176.085 176.870 0.071 0.000 1.044 231 L CA -0.866 54.000 54.840 0.043 0.000 0.810 231 L CB 1.431 43.510 42.059 0.033 0.000 1.193 231 L HN 0.485 nan 8.230 nan 0.000 0.425 232 V N 5.882 125.837 119.914 0.069 0.000 2.385 232 V HA 0.303 4.417 4.120 -0.009 0.000 0.269 232 V C 0.270 176.418 176.094 0.090 0.000 1.043 232 V CA -0.086 62.276 62.300 0.104 0.000 0.906 232 V CB 1.208 33.057 31.823 0.044 0.000 0.995 232 V HN 0.496 nan 8.190 nan 0.000 0.467 233 I N 5.950 126.586 120.570 0.109 0.000 2.382 233 I HA 0.430 4.594 4.170 -0.009 0.000 0.286 233 I C 0.005 176.176 176.117 0.090 0.000 1.002 233 I CA -0.487 60.858 61.300 0.074 0.000 1.135 233 I CB 1.372 39.399 38.000 0.044 0.000 1.288 233 I HN 0.488 nan 8.210 nan 0.000 0.448 234 K N 4.852 125.303 120.400 0.084 0.000 2.206 234 K HA 0.795 5.110 4.320 -0.009 0.000 0.264 234 K C -0.073 176.576 176.600 0.083 0.000 0.967 234 K CA -0.538 55.812 56.287 0.106 0.000 0.844 234 K CB 2.376 34.948 32.500 0.120 0.000 1.099 234 K HN 0.793 nan 8.250 nan 0.000 0.441 235 G N 1.732 110.584 108.800 0.087 0.000 2.645 235 G HA2 0.399 4.353 3.960 -0.009 0.000 0.292 235 G HA3 0.399 4.353 3.960 -0.009 0.000 0.292 235 G C -1.576 173.369 174.900 0.075 0.000 1.415 235 G CA -0.640 44.495 45.100 0.058 0.000 0.785 235 G HN 0.494 nan 8.290 nan 0.000 0.483 236 E N -0.496 119.722 120.200 0.030 0.000 2.248 236 E HA 0.459 4.804 4.350 -0.009 0.000 0.267 236 E C -0.857 175.703 176.600 -0.068 0.000 0.877 236 E CA -0.608 55.808 56.400 0.026 0.000 0.759 236 E CB 2.936 32.660 29.700 0.040 0.000 1.182 236 E HN 0.325 nan 8.360 nan 0.000 0.418 237 I N 3.720 124.257 120.570 -0.056 0.000 2.315 237 I HA 0.297 4.462 4.170 -0.009 0.000 0.291 237 I C -0.423 175.626 176.117 -0.114 0.000 1.006 237 I CA -0.423 60.814 61.300 -0.105 0.000 1.265 237 I CB 0.615 38.574 38.000 -0.069 0.000 1.387 237 I HN 0.327 nan 8.210 nan 0.000 0.475 238 I N 7.317 127.748 120.570 -0.231 0.000 2.404 238 I HA 0.379 4.544 4.170 -0.009 0.000 0.293 238 I C -0.117 175.935 176.117 -0.107 0.000 0.992 238 I CA -0.670 60.487 61.300 -0.237 0.000 1.149 238 I CB 1.799 39.483 38.000 -0.526 0.000 1.315 238 I HN 0.297 nan 8.210 nan 0.000 0.446 239 V N 1.419 121.361 119.914 0.048 0.000 2.919 239 V HA 0.567 4.681 4.120 -0.009 0.000 0.316 239 V C 0.071 176.356 176.094 0.317 0.000 1.077 239 V CA -0.614 61.806 62.300 0.201 0.000 0.977 239 V CB 1.825 33.718 31.823 0.118 0.000 1.039 239 V HN 0.808 nan 8.190 nan 0.000 0.441 240 D N 0.156 120.765 120.400 0.349 0.000 2.339 240 D HA 0.130 4.765 4.640 -0.009 0.000 0.217 240 D C 0.585 176.945 176.300 0.100 0.000 1.050 240 D CA 0.172 54.319 54.000 0.245 0.000 0.856 240 D CB 0.221 41.010 40.800 -0.019 0.000 0.922 240 D HN 0.601 nan 8.370 nan 0.000 0.518 241 R N -0.023 120.527 120.500 0.084 0.000 2.621 241 R HA 0.241 4.576 4.340 -0.009 0.000 0.284 241 R C 0.370 176.698 176.300 0.047 0.000 0.998 241 R CA -0.556 55.573 56.100 0.048 0.000 0.895 241 R CB 1.873 32.189 30.300 0.027 0.000 1.195 241 R HN -0.129 nan 8.270 nan 0.000 0.450 242 E N 1.182 121.404 120.200 0.037 0.000 2.097 242 E HA -0.245 4.100 4.350 -0.009 0.000 0.196 242 E C 0.720 177.338 176.600 0.030 0.000 1.000 242 E CA 1.332 57.752 56.400 0.034 0.000 0.804 242 E CB 0.073 29.789 29.700 0.027 0.000 0.740 242 E HN 0.505 nan 8.360 nan 0.000 0.454 243 N N 0.604 119.319 118.700 0.024 0.000 2.512 243 N HA -0.076 4.659 4.740 -0.009 0.000 0.183 243 N C 1.615 177.137 175.510 0.020 0.000 1.073 243 N CA 0.653 53.715 53.050 0.019 0.000 0.911 243 N CB 0.132 38.628 38.487 0.014 0.000 0.964 243 N HN 0.234 nan 8.380 nan 0.000 0.447 244 L N 0.633 121.872 121.223 0.026 0.000 2.529 244 L HA 0.069 4.403 4.340 -0.009 0.000 0.223 244 L C 2.443 179.330 176.870 0.028 0.000 1.113 244 L CA 0.250 55.106 54.840 0.027 0.000 0.861 244 L CB -0.147 41.933 42.059 0.035 0.000 1.012 244 L HN 0.041 nan 8.230 nan 0.000 0.461 245 K N 1.355 121.775 120.400 0.032 0.000 2.032 245 K HA -0.141 4.174 4.320 -0.009 0.000 0.209 245 K C -0.522 176.094 176.600 0.027 0.000 1.048 245 K CA 1.478 57.785 56.287 0.034 0.000 0.927 245 K CB -0.595 31.930 32.500 0.041 0.000 0.712 245 K HN 0.182 nan 8.250 nan 0.000 0.441 246 P HA -0.105 nan 4.420 nan 0.000 0.223 246 P C 1.250 178.555 177.300 0.010 0.000 1.151 246 P CA 1.121 64.232 63.100 0.018 0.000 0.787 246 P CB -0.023 31.687 31.700 0.016 0.000 0.788 247 I N -0.572 120.003 120.570 0.009 0.000 2.315 247 I HA -0.172 3.993 4.170 -0.009 0.000 0.248 247 I C 2.530 178.646 176.117 -0.003 0.000 1.117 247 I CA 1.189 62.490 61.300 0.002 0.000 1.404 247 I CB -0.376 37.626 38.000 0.003 0.000 1.071 247 I HN -0.166 nan 8.210 nan 0.000 0.419 248 I N 0.380 120.950 120.570 0.000 0.000 2.333 248 I HA -0.221 3.944 4.170 -0.009 0.000 0.246 248 I C 2.383 178.488 176.117 -0.019 0.000 1.106 248 I CA 1.379 62.673 61.300 -0.009 0.000 1.411 248 I CB -0.139 37.858 38.000 -0.005 0.000 1.082 248 I HN 0.136 nan 8.210 nan 0.000 0.420 249 I N 0.498 121.062 120.570 -0.009 0.000 2.163 249 I HA -0.034 4.131 4.170 -0.009 0.000 0.240 249 I C 1.281 177.385 176.117 -0.020 0.000 1.081 249 I CA 0.931 62.221 61.300 -0.015 0.000 1.353 249 I CB -0.832 37.172 38.000 0.008 0.000 1.054 249 I HN 0.380 nan 8.210 nan 0.000 0.407 250 G N 1.463 110.257 108.800 -0.011 0.000 2.758 250 G HA2 -0.265 3.689 3.960 -0.009 0.000 0.686 250 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.686 250 G C -0.200 174.695 174.900 -0.008 0.000 1.389 250 G CA -0.419 44.673 45.100 -0.012 0.000 0.845 250 G HN 0.407 nan 8.290 nan 0.000 0.572 251 K N 0.966 121.362 120.400 -0.007 0.000 2.453 251 K HA 0.182 4.496 4.320 -0.009 0.000 0.280 251 K C 1.034 177.630 176.600 -0.006 0.000 1.045 251 K CA 0.859 57.144 56.287 -0.004 0.000 1.059 251 K CB -0.158 32.339 32.500 -0.004 0.000 0.901 251 K HN 0.695 nan 8.250 nan 0.000 0.475 252 K N 2.833 123.233 120.400 -0.001 0.000 3.016 252 K HA -0.236 4.079 4.320 -0.009 0.000 0.262 252 K C 0.553 177.145 176.600 -0.013 0.000 1.043 252 K CA 0.617 56.902 56.287 -0.002 0.000 0.761 252 K CB -1.818 30.680 32.500 -0.003 0.000 1.230 252 K HN 1.161 nan 8.250 nan 0.000 0.485 253 G N 0.642 109.432 108.800 -0.017 0.000 2.168 253 G HA2 -0.409 3.545 3.960 -0.009 0.000 0.257 253 G HA3 -0.409 3.545 3.960 -0.009 0.000 0.257 253 G C 0.725 175.596 174.900 -0.048 0.000 0.997 253 G CA 1.273 46.351 45.100 -0.037 0.000 0.708 253 G HN 0.659 nan 8.290 nan 0.000 0.520 254 Q N -0.047 119.731 119.800 -0.036 0.000 2.124 254 Q HA 0.006 4.341 4.340 -0.009 0.000 0.202 254 Q C 2.265 178.238 176.000 -0.044 0.000 0.977 254 Q CA 1.901 57.681 55.803 -0.038 0.000 0.850 254 Q CB -0.328 28.393 28.738 -0.028 0.000 0.901 254 Q HN 0.587 nan 8.270 nan 0.000 0.429 255 R N -0.033 120.443 120.500 -0.041 0.000 2.075 255 R HA 0.115 4.450 4.340 -0.009 0.000 0.226 255 R C 2.221 178.487 176.300 -0.057 0.000 1.114 255 R CA 0.871 56.945 56.100 -0.042 0.000 0.972 255 R CB -0.272 30.009 30.300 -0.032 0.000 0.869 255 R HN 0.417 nan 8.270 nan 0.000 0.437 256 L N 0.954 122.136 121.223 -0.068 0.000 2.083 256 L HA -0.189 4.145 4.340 -0.009 0.000 0.209 256 L C 2.370 179.171 176.870 -0.116 0.000 1.083 256 L CA 1.585 56.367 54.840 -0.095 0.000 0.752 256 L CB -0.313 41.678 42.059 -0.115 0.000 0.899 256 L HN 0.281 nan 8.230 nan 0.000 0.433 257 K N -0.090 120.246 120.400 -0.106 0.000 2.063 257 K HA -0.290 4.025 4.320 -0.009 0.000 0.208 257 K C 1.975 178.516 176.600 -0.097 0.000 1.048 257 K CA 1.934 58.155 56.287 -0.110 0.000 0.928 257 K CB 0.037 32.484 32.500 -0.088 0.000 0.713 257 K HN 0.109 nan 8.250 nan 0.000 0.442 258 E N 0.882 121.035 120.200 -0.077 0.000 2.072 258 E HA -0.079 4.265 4.350 -0.009 0.000 0.190 258 E C 1.807 178.365 176.600 -0.069 0.000 0.982 258 E CA 1.119 57.479 56.400 -0.066 0.000 0.803 258 E CB -0.122 29.547 29.700 -0.052 0.000 0.755 258 E HN 0.385 nan 8.360 nan 0.000 0.453 259 I N 0.002 120.529 120.570 -0.072 0.000 2.127 259 I HA -0.243 3.922 4.170 -0.009 0.000 0.241 259 I C 2.348 178.413 176.117 -0.086 0.000 1.075 259 I CA 1.473 62.729 61.300 -0.072 0.000 1.334 259 I CB -0.652 37.305 38.000 -0.071 0.000 1.040 259 I HN 0.266 nan 8.210 nan 0.000 0.405 260 G N 0.542 109.275 108.800 -0.111 0.000 2.418 260 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.217 260 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.217 260 G C 1.696 176.520 174.900 -0.126 0.000 1.158 260 G CA 0.881 45.899 45.100 -0.135 0.000 0.771 260 G HN 0.315 nan 8.290 nan 0.000 0.545 261 K N 0.286 120.618 120.400 -0.113 0.000 2.026 261 K HA -0.043 4.271 4.320 -0.009 0.000 0.208 261 K C 2.689 179.243 176.600 -0.076 0.000 1.048 261 K CA 0.947 57.175 56.287 -0.097 0.000 0.929 261 K CB -0.169 32.281 32.500 -0.084 0.000 0.713 261 K HN 0.179 nan 8.250 nan 0.000 0.439 262 R N -0.098 120.362 120.500 -0.067 0.000 2.081 262 R HA -0.106 4.229 4.340 -0.009 0.000 0.235 262 R C 2.408 178.676 176.300 -0.052 0.000 1.131 262 R CA 1.324 57.392 56.100 -0.054 0.000 0.960 262 R CB -0.358 29.913 30.300 -0.048 0.000 0.856 262 R HN 0.273 nan 8.270 nan 0.000 0.436 263 A N 1.240 124.025 122.820 -0.060 0.000 1.898 263 A HA -0.169 4.145 4.320 -0.009 0.000 0.216 263 A C 2.149 179.700 177.584 -0.054 0.000 1.181 263 A CA 1.252 53.256 52.037 -0.054 0.000 0.620 263 A CB -0.453 18.511 19.000 -0.060 0.000 0.819 263 A HN 0.252 nan 8.150 nan 0.000 0.442 264 R N -0.263 120.195 120.500 -0.070 0.000 2.073 264 R HA -0.196 4.138 4.340 -0.009 0.000 0.234 264 R C 2.226 178.497 176.300 -0.049 0.000 1.134 264 R CA 1.978 58.037 56.100 -0.068 0.000 0.952 264 R CB -0.362 29.878 30.300 -0.101 0.000 0.850 264 R HN 0.663 nan 8.270 nan 0.000 0.433 265 Q N -0.250 119.521 119.800 -0.048 0.000 2.167 265 Q HA -0.197 4.137 4.340 -0.009 0.000 0.202 265 Q C 1.928 177.911 176.000 -0.029 0.000 0.970 265 Q CA 1.668 57.450 55.803 -0.036 0.000 0.855 265 Q CB 0.022 28.739 28.738 -0.036 0.000 0.911 265 Q HN 0.376 nan 8.270 nan 0.000 0.438 266 E N 0.527 120.709 120.200 -0.030 0.000 2.047 266 E HA -0.177 4.167 4.350 -0.009 0.000 0.191 266 E C 1.672 178.260 176.600 -0.020 0.000 0.987 266 E CA 0.750 57.135 56.400 -0.025 0.000 0.799 266 E CB -0.064 29.620 29.700 -0.026 0.000 0.752 266 E HN 0.119 nan 8.360 nan 0.000 0.449 267 L N 1.342 122.552 121.223 -0.022 0.000 2.042 267 L HA -0.175 4.160 4.340 -0.009 0.000 0.210 267 L C 2.074 178.937 176.870 -0.011 0.000 1.076 267 L CA 1.863 56.694 54.840 -0.015 0.000 0.749 267 L CB -1.048 41.001 42.059 -0.017 0.000 0.893 267 L HN 0.279 nan 8.230 nan 0.000 0.432 268 E N -0.991 119.200 120.200 -0.014 0.000 2.085 268 E HA -0.268 4.077 4.350 -0.009 0.000 0.194 268 E C 2.150 178.745 176.600 -0.008 0.000 0.994 268 E CA 1.120 57.515 56.400 -0.009 0.000 0.801 268 E CB -0.225 29.467 29.700 -0.012 0.000 0.743 268 E HN 0.277 nan 8.360 nan 0.000 0.453 269 L N 0.689 121.906 121.223 -0.011 0.000 2.046 269 L HA -0.171 4.164 4.340 -0.009 0.000 0.208 269 L C 2.010 178.876 176.870 -0.007 0.000 1.077 269 L CA 1.458 56.292 54.840 -0.010 0.000 0.747 269 L CB -0.148 41.903 42.059 -0.013 0.000 0.896 269 L HN 0.040 nan 8.230 nan 0.000 0.432 270 I N -0.828 119.738 120.570 -0.008 0.000 2.202 270 I HA -0.239 3.925 4.170 -0.009 0.000 0.242 270 I C 2.108 178.224 176.117 -0.002 0.000 1.091 270 I CA 1.469 62.765 61.300 -0.005 0.000 1.368 270 I CB -0.380 37.616 38.000 -0.005 0.000 1.058 270 I HN 0.156 nan 8.210 nan 0.000 0.410 271 L N -0.329 120.893 121.223 -0.001 0.000 2.509 271 L HA 0.256 4.591 4.340 -0.009 0.000 0.222 271 L C 1.472 178.344 176.870 0.004 0.000 1.123 271 L CA 0.498 55.340 54.840 0.003 0.000 0.856 271 L CB -0.578 41.484 42.059 0.005 0.000 0.985 271 L HN 0.450 nan 8.230 nan 0.000 0.456 272 G N 1.815 110.616 108.800 0.001 0.000 2.221 272 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.265 272 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.265 272 G C 0.206 175.108 174.900 0.004 0.000 1.041 272 G CA 0.658 45.759 45.100 0.002 0.000 0.807 272 G HN 0.551 nan 8.290 nan 0.000 0.502 273 R N -1.846 118.657 120.500 0.005 0.000 2.716 273 R HA 0.626 4.960 4.340 -0.009 0.000 0.271 273 R C -3.235 173.071 176.300 0.010 0.000 1.028 273 R CA -1.857 54.248 56.100 0.008 0.000 0.883 273 R CB 0.815 31.121 30.300 0.011 0.000 1.250 273 R HN 0.020 nan 8.270 nan 0.000 0.465 274 P HA 0.086 nan 4.420 nan 0.000 0.267 274 P C -0.579 176.739 177.300 0.029 0.000 1.200 274 P CA -0.275 62.836 63.100 0.019 0.000 0.772 274 P CB 0.769 32.483 31.700 0.024 0.000 0.855 275 V N 3.189 123.121 119.914 0.029 0.000 2.709 275 V HA 0.255 4.370 4.120 -0.009 0.000 0.308 275 V C -0.935 175.200 176.094 0.068 0.000 1.062 275 V CA -0.649 61.676 62.300 0.042 0.000 0.901 275 V CB 2.017 33.846 31.823 0.009 0.000 1.003 275 V HN 0.435 nan 8.190 nan 0.000 0.425 276 Y N 4.923 125.216 120.300 -0.012 0.000 2.342 276 Y HA 0.681 5.226 4.550 -0.009 0.000 0.338 276 Y C -0.684 175.204 175.900 -0.021 0.000 0.965 276 Y CA -0.765 57.325 58.100 -0.017 0.000 1.159 276 Y CB 1.556 40.011 38.460 -0.009 0.000 1.157 276 Y HN 0.564 nan 8.280 nan 0.000 0.486 277 L N 6.718 127.803 121.223 -0.230 0.000 2.262 277 L HA 0.393 4.728 4.340 -0.009 0.000 0.288 277 L C -0.594 176.163 176.870 -0.188 0.000 1.035 277 L CA -0.285 54.474 54.840 -0.134 0.000 0.820 277 L CB 1.028 42.995 42.059 -0.155 0.000 1.204 277 L HN 0.699 nan 8.230 nan 0.000 0.424 278 E N 5.484 125.708 120.200 0.041 0.000 2.055 278 E HA 0.421 4.765 4.350 -0.009 0.000 0.274 278 E C -1.459 175.096 176.600 -0.075 0.000 0.949 278 E CA -0.357 56.075 56.400 0.054 0.000 0.775 278 E CB 0.580 30.451 29.700 0.284 0.000 1.097 278 E HN 0.617 nan 8.360 nan 0.000 0.404 279 L N 4.799 125.841 121.223 -0.302 0.000 2.329 279 L HA 0.556 4.891 4.340 -0.009 0.000 0.279 279 L C -1.022 175.522 176.870 -0.544 0.000 1.014 279 L CA -0.826 53.847 54.840 -0.278 0.000 0.814 279 L CB 1.238 43.166 42.059 -0.218 0.000 1.257 279 L HN 0.545 nan 8.230 nan 0.000 0.424 280 W N 2.194 123.489 121.300 -0.008 0.000 2.785 280 W HA 0.591 5.245 4.660 -0.009 0.000 0.333 280 W C -0.845 175.662 176.519 -0.020 0.000 1.062 280 W CA -0.749 56.592 57.345 -0.007 0.000 1.233 280 W CB 1.932 31.395 29.460 0.005 0.000 1.413 280 W HN 0.008 nan 8.180 nan 0.000 0.489 281 V N 3.875 123.916 119.914 0.211 0.000 2.432 281 V HA 0.471 4.585 4.120 -0.009 0.000 0.275 281 V C 0.001 176.165 176.094 0.116 0.000 1.043 281 V CA -0.782 61.581 62.300 0.106 0.000 0.925 281 V CB 0.635 32.495 31.823 0.062 0.000 0.985 281 V HN 0.566 nan 8.190 nan 0.000 0.466 282 K N 3.176 123.616 120.400 0.067 0.000 2.480 282 K HA 0.856 5.171 4.320 -0.009 0.000 0.258 282 K C -1.778 174.845 176.600 0.040 0.000 0.990 282 K CA -0.954 55.368 56.287 0.058 0.000 0.857 282 K CB 2.336 34.872 32.500 0.061 0.000 1.384 282 K HN 0.229 nan 8.250 nan 0.000 0.446 283 V N 1.668 121.610 119.914 0.046 0.000 2.398 283 V HA 0.369 4.484 4.120 -0.009 0.000 0.286 283 V C -0.838 175.282 176.094 0.042 0.000 1.026 283 V CA -0.857 61.476 62.300 0.055 0.000 0.868 283 V CB 1.494 33.349 31.823 0.053 0.000 0.982 283 V HN 0.575 nan 8.190 nan 0.000 0.443 284 V N 7.243 127.189 119.914 0.054 0.000 2.304 284 V HA 0.327 4.441 4.120 -0.009 0.000 0.278 284 V C -2.395 173.731 176.094 0.052 0.000 1.018 284 V CA -2.045 60.237 62.300 -0.030 0.000 0.814 284 V CB 1.652 33.350 31.823 -0.208 0.000 1.021 284 V HN 0.743 nan 8.190 nan 0.000 0.440 285 P HA 0.068 nan 4.420 nan 0.000 0.260 285 P C 0.169 177.492 177.300 0.037 0.000 1.185 285 P CA 0.523 63.646 63.100 0.038 0.000 0.763 285 P CB 0.140 31.854 31.700 0.024 0.000 0.776 286 D N 1.094 121.510 120.400 0.026 0.000 2.772 286 D HA -0.184 4.450 4.640 -0.009 0.000 0.233 286 D C 1.077 177.362 176.300 -0.025 0.000 1.143 286 D CA 0.498 54.476 54.000 -0.037 0.000 0.700 286 D CB -0.932 39.859 40.800 -0.016 0.000 1.076 286 D HN 0.672 nan 8.370 nan 0.000 0.430 287 W N 0.452 121.751 121.300 -0.000 0.000 2.364 287 W HA -0.144 4.510 4.660 -0.009 0.000 0.281 287 W C 1.523 178.127 176.519 0.142 0.000 1.219 287 W CA 0.575 57.937 57.345 0.028 0.000 1.220 287 W CB -0.881 28.633 29.460 0.089 0.000 1.127 287 W HN 0.048 nan 8.180 nan 0.000 0.556 288 R N 0.740 120.861 120.500 -0.632 0.000 2.316 288 R HA 0.015 4.349 4.340 -0.009 0.000 0.202 288 R C 2.053 178.262 176.300 -0.151 0.000 1.029 288 R CA 0.732 56.479 56.100 -0.588 0.000 1.018 288 R CB -0.208 29.588 30.300 -0.840 0.000 0.888 288 R HN 0.204 nan 8.270 nan 0.000 0.471 289 R N 0.223 120.685 120.500 -0.063 0.000 2.334 289 R HA 0.145 4.479 4.340 -0.009 0.000 0.216 289 R C -0.054 176.299 176.300 0.087 0.000 0.905 289 R CA 0.123 56.232 56.100 0.015 0.000 1.064 289 R CB 0.533 30.834 30.300 0.002 0.000 1.046 289 R HN -0.023 nan 8.270 nan 0.000 0.508 290 R N 0.364 120.958 120.500 0.157 0.000 2.371 290 R HA 0.214 4.549 4.340 -0.009 0.000 0.312 290 R C -2.200 174.229 176.300 0.214 0.000 0.980 290 R CA -1.892 54.334 56.100 0.210 0.000 0.867 290 R CB 1.528 32.017 30.300 0.315 0.000 1.163 290 R HN -0.138 nan 8.270 nan 0.000 0.492 291 P HA -0.241 nan 4.420 nan 0.000 0.216 291 P C 0.836 178.160 177.300 0.040 0.000 1.154 291 P CA 1.245 64.401 63.100 0.093 0.000 0.865 291 P CB 0.392 32.124 31.700 0.055 0.000 0.789 292 E N -1.580 118.610 120.200 -0.017 0.000 2.110 292 E HA -0.177 4.168 4.350 -0.009 0.000 0.193 292 E C 2.089 178.492 176.600 -0.329 0.000 0.988 292 E CA 1.344 57.634 56.400 -0.183 0.000 0.804 292 E CB -0.748 28.792 29.700 -0.267 0.000 0.745 292 E HN 0.442 nan 8.360 nan 0.000 0.458 293 Y N 0.300 120.502 120.300 -0.164 0.000 2.286 293 Y HA -0.123 4.421 4.550 -0.009 0.000 0.293 293 Y C 2.500 178.132 175.900 -0.447 0.000 1.124 293 Y CA 0.471 58.295 58.100 -0.461 0.000 1.178 293 Y CB -0.469 37.840 38.460 -0.251 0.000 1.010 293 Y HN -0.168 nan 8.280 nan 0.000 0.536 294 V N 0.221 120.248 119.914 0.189 0.000 2.282 294 V HA -0.354 3.761 4.120 -0.009 0.000 0.249 294 V C 2.459 178.612 176.094 0.098 0.000 1.057 294 V CA 2.289 64.789 62.300 0.334 0.000 1.032 294 V CB -0.550 31.487 31.823 0.358 0.000 0.645 294 V HN 0.302 nan 8.190 nan 0.000 0.447 295 R N -0.603 119.888 120.500 -0.014 0.000 2.066 295 R HA -0.138 4.197 4.340 -0.009 0.000 0.232 295 R C 2.275 178.480 176.300 -0.158 0.000 1.131 295 R CA 1.591 57.655 56.100 -0.060 0.000 0.955 295 R CB -0.392 29.872 30.300 -0.060 0.000 0.851 295 R HN 0.437 nan 8.270 nan 0.000 0.432 296 L N 0.120 121.162 121.223 -0.303 0.000 2.079 296 L HA -0.139 4.195 4.340 -0.009 0.000 0.210 296 L C 1.366 178.100 176.870 -0.227 0.000 1.081 296 L CA 1.753 56.391 54.840 -0.337 0.000 0.752 296 L CB -0.331 41.410 42.059 -0.530 0.000 0.896 296 L HN 0.128 nan 8.230 nan 0.000 0.433 297 F N 0.386 120.166 119.950 -0.284 0.000 2.811 297 F HA 0.358 4.879 4.527 -0.009 0.000 0.301 297 F C 1.996 177.329 175.800 -0.777 0.000 1.151 297 F CA 0.088 57.745 58.000 -0.573 0.000 1.412 297 F CB -0.996 37.511 39.000 -0.821 0.000 1.113 297 F HN 0.225 nan 8.300 nan 0.000 0.579 298 G N -0.729 107.886 108.800 -0.308 0.000 2.131 298 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.223 298 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.223 298 G C 0.300 175.194 174.900 -0.011 0.000 0.990 298 G CA 0.054 45.059 45.100 -0.160 0.000 0.671 298 G HN 0.356 nan 8.290 nan 0.000 0.521 299 Y N 0.428 120.825 120.300 0.161 0.000 2.524 299 Y HA 0.702 5.246 4.550 -0.009 0.000 0.266 299 Y C 1.561 177.547 175.900 0.144 0.000 1.180 299 Y CA -0.740 57.464 58.100 0.172 0.000 1.244 299 Y CB -0.309 38.306 38.460 0.259 0.000 1.125 299 Y HN 0.583 nan 8.280 nan 0.000 0.524 300 A N 0.118 123.061 122.820 0.206 0.000 2.252 300 A HA 0.535 4.850 4.320 -0.009 0.000 0.305 300 A C 0.029 177.683 177.584 0.118 0.000 1.097 300 A CA -0.572 51.554 52.037 0.148 0.000 0.849 300 A CB 0.416 19.471 19.000 0.091 0.000 1.142 300 A HN 0.206 nan 8.150 nan 0.000 0.499 301 L N 0.000 121.281 121.223 0.096 0.000 2.949 301 L HA 0.000 4.334 4.340 -0.009 0.000 0.249 301 L CA 0.000 54.886 54.840 0.077 0.000 0.813 301 L CB 0.000 42.097 42.059 0.063 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502