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 2fw2_1_D DATA FIRST_RESID 2 DATA SEQUENCE TYRDIVVKKE DGFTQIVLST RSTEKNALNT EVIKEMVNAL NSAAADDSKL DATA SEQUENCE VLFSAAGSVF CCGLDFGYFV RHLRNDRNTA SLEMVDTIKN FVNTFIQFKK DATA SEQUENCE PIVVSVNGPA IGLGASILPL CDLVWANEKA WFQTPYTTFG QSPDGCSSIT DATA SEQUENCE FPKMMGKASA NEMLIAGRKL TAREACAKGL VSQVFLTGTF TQEVMIQIKE DATA SEQUENCE LASYNAIVLE ECKALVRCNI KLELEQANER ECEVLRKIWS SAQGIESMLK DATA SEQUENCE YVENKID 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.461 174.700 -0.399 0.000 1.109 2 T CA 0.000 61.968 62.100 -0.219 0.000 1.349 2 T CB 0.000 68.780 68.868 -0.147 0.000 0.612 3 Y N 1.330 121.617 120.300 -0.021 0.000 2.396 3 Y HA 0.565 5.112 4.550 -0.006 0.000 0.332 3 Y C 1.412 177.293 175.900 -0.031 0.000 1.034 3 Y CA -1.231 56.852 58.100 -0.028 0.000 1.057 3 Y CB 2.309 40.752 38.460 -0.028 0.000 1.220 3 Y HN 0.739 nan 8.280 nan 0.000 0.440 4 R N 0.999 121.574 120.500 0.125 0.000 2.073 4 R HA -0.105 4.232 4.340 -0.005 0.000 0.229 4 R C -0.109 176.207 176.300 0.027 0.000 1.120 4 R CA 2.017 58.146 56.100 0.048 0.000 0.967 4 R CB 0.229 30.537 30.300 0.014 0.000 0.862 4 R HN 0.773 nan 8.270 nan 0.000 0.436 5 D N -0.060 120.353 120.400 0.021 0.000 2.441 5 D HA 0.141 4.779 4.640 -0.005 0.000 0.210 5 D C 0.636 176.905 176.300 -0.052 0.000 1.102 5 D CA 0.164 54.142 54.000 -0.036 0.000 0.840 5 D CB 0.715 41.467 40.800 -0.079 0.000 0.990 5 D HN 0.335 nan 8.370 nan 0.000 0.505 6 I N -2.685 117.861 120.570 -0.041 0.000 3.042 6 I HA 0.616 4.783 4.170 -0.005 0.000 0.310 6 I C -0.972 175.138 176.117 -0.013 0.000 1.117 6 I CA -1.087 60.160 61.300 -0.088 0.000 1.003 6 I CB 2.601 40.446 38.000 -0.258 0.000 1.228 6 I HN -0.433 nan 8.210 nan 0.000 0.443 7 V N 3.493 123.400 119.914 -0.012 0.000 2.656 7 V HA 0.533 4.650 4.120 -0.005 0.000 0.307 7 V C -0.475 175.634 176.094 0.024 0.000 1.051 7 V CA -0.627 61.696 62.300 0.039 0.000 0.893 7 V CB 2.045 33.895 31.823 0.046 0.000 0.999 7 V HN 0.571 nan 8.190 nan 0.000 0.426 8 V N 5.083 125.034 119.914 0.062 0.000 2.409 8 V HA 0.496 4.614 4.120 -0.005 0.000 0.291 8 V C -0.275 175.850 176.094 0.052 0.000 1.020 8 V CA -0.871 61.461 62.300 0.053 0.000 0.848 8 V CB 1.748 33.622 31.823 0.085 0.000 0.990 8 V HN 0.821 nan 8.190 nan 0.000 0.430 9 K N 3.811 124.232 120.400 0.035 0.000 2.449 9 K HA 0.493 4.811 4.320 -0.005 0.000 0.257 9 K C -0.788 175.774 176.600 -0.064 0.000 0.989 9 K CA -0.821 55.466 56.287 -0.001 0.000 0.916 9 K CB 1.739 34.248 32.500 0.015 0.000 1.136 9 K HN 0.395 nan 8.250 nan 0.000 0.439 10 K N 2.415 122.769 120.400 -0.076 0.000 2.310 10 K HA 0.142 4.459 4.320 -0.005 0.000 0.290 10 K C -0.390 176.076 176.600 -0.223 0.000 1.077 10 K CA 0.015 56.226 56.287 -0.126 0.000 0.922 10 K CB 0.665 33.126 32.500 -0.066 0.000 1.057 10 K HN 0.396 nan 8.250 nan 0.000 0.479 11 E N 0.776 120.715 120.200 -0.436 0.000 2.334 11 E HA 0.192 4.539 4.350 -0.005 0.000 0.256 11 E C -1.200 175.132 176.600 -0.448 0.000 0.958 11 E CA -0.747 55.301 56.400 -0.586 0.000 0.821 11 E CB 0.892 29.818 29.700 -1.290 0.000 1.269 11 E HN 0.343 nan 8.360 nan 0.000 0.413 12 D N 0.039 120.264 120.400 -0.292 0.000 2.359 12 D HA 0.258 4.895 4.640 -0.005 0.000 0.250 12 D C 0.526 176.844 176.300 0.029 0.000 1.264 12 D CA 1.251 55.200 54.000 -0.086 0.000 0.911 12 D CB 0.045 40.838 40.800 -0.012 0.000 1.056 12 D HN 0.617 nan 8.370 nan 0.000 0.499 13 G N 3.297 112.119 108.800 0.037 0.000 2.176 13 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.253 13 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.253 13 G C 0.188 175.237 174.900 0.249 0.000 0.979 13 G CA 0.558 45.740 45.100 0.136 0.000 0.641 13 G HN 0.663 nan 8.290 nan 0.000 0.530 14 F N -1.198 118.776 119.950 0.040 0.000 2.668 14 F HA 0.797 5.321 4.527 -0.006 0.000 0.309 14 F C -0.610 175.221 175.800 0.052 0.000 1.117 14 F CA -0.846 57.184 58.000 0.050 0.000 0.951 14 F CB 1.134 40.164 39.000 0.051 0.000 1.323 14 F HN 0.057 nan 8.300 nan 0.000 0.451 15 T N 1.958 116.645 114.554 0.222 0.000 2.792 15 T HA 0.333 4.680 4.350 -0.005 0.000 0.280 15 T C -1.260 173.587 174.700 0.246 0.000 0.990 15 T CA -0.517 61.649 62.100 0.110 0.000 0.960 15 T CB 1.483 70.409 68.868 0.098 0.000 0.939 15 T HN 0.765 nan 8.240 nan 0.000 0.439 16 Q N 3.399 123.313 119.800 0.189 0.000 2.314 16 Q HA 0.557 4.894 4.340 -0.005 0.000 0.259 16 Q C -1.182 174.899 176.000 0.135 0.000 0.951 16 Q CA -0.597 55.344 55.803 0.230 0.000 0.909 16 Q CB 0.661 29.564 28.738 0.276 0.000 1.236 16 Q HN 0.632 nan 8.270 nan 0.000 0.444 17 I N 4.308 124.960 120.570 0.137 0.000 2.362 17 I HA 0.313 4.480 4.170 -0.005 0.000 0.289 17 I C -0.809 175.407 176.117 0.166 0.000 0.994 17 I CA -0.902 60.438 61.300 0.067 0.000 1.158 17 I CB 1.732 39.702 38.000 -0.050 0.000 1.315 17 I HN 0.328 nan 8.210 nan 0.000 0.451 18 V N 7.167 127.144 119.914 0.106 0.000 2.384 18 V HA 0.310 4.427 4.120 -0.005 0.000 0.287 18 V C 0.145 176.285 176.094 0.076 0.000 1.020 18 V CA -0.683 61.696 62.300 0.131 0.000 0.850 18 V CB 1.901 33.779 31.823 0.091 0.000 0.987 18 V HN 0.543 nan 8.190 nan 0.000 0.436 19 L N 3.870 125.157 121.223 0.107 0.000 2.361 19 L HA 0.396 4.734 4.340 -0.005 0.000 0.278 19 L C 0.428 177.274 176.870 -0.041 0.000 1.113 19 L CA 0.477 55.322 54.840 0.008 0.000 0.849 19 L CB 1.260 43.301 42.059 -0.030 0.000 1.155 19 L HN 0.795 nan 8.230 nan 0.000 0.452 20 S N 2.138 117.807 115.700 -0.052 0.000 2.708 20 S HA 0.129 4.597 4.470 -0.005 0.000 0.141 20 S C -0.179 174.389 174.600 -0.052 0.000 1.349 20 S CA -0.628 57.546 58.200 -0.043 0.000 1.206 20 S CB 0.261 63.453 63.200 -0.014 0.000 1.603 20 S HN 0.802 nan 8.310 nan 0.000 0.415 21 T N 0.491 114.999 114.554 -0.076 0.000 2.913 21 T HA 0.489 4.836 4.350 -0.005 0.000 0.297 21 T C 0.947 175.604 174.700 -0.072 0.000 1.029 21 T CA -0.469 61.578 62.100 -0.088 0.000 1.104 21 T CB 1.321 70.116 68.868 -0.122 0.000 0.964 21 T HN 0.528 nan 8.240 nan 0.000 0.532 22 R N 0.646 121.104 120.500 -0.071 0.000 2.310 22 R HA 0.127 4.464 4.340 -0.005 0.000 0.199 22 R C 2.526 178.783 176.300 -0.072 0.000 0.891 22 R CA 0.613 56.679 56.100 -0.058 0.000 1.060 22 R CB 0.232 30.508 30.300 -0.039 0.000 1.188 22 R HN 0.802 nan 8.270 nan 0.000 0.607 23 S N -0.008 115.633 115.700 -0.098 0.000 2.562 23 S HA -0.011 4.457 4.470 -0.005 0.000 0.221 23 S C 0.869 175.378 174.600 -0.152 0.000 0.975 23 S CA 0.317 58.445 58.200 -0.119 0.000 0.918 23 S CB -0.020 63.091 63.200 -0.148 0.000 0.772 23 S HN 0.251 nan 8.310 nan 0.000 0.531 24 T N -0.659 113.804 114.554 -0.151 0.000 2.901 24 T HA 0.610 4.957 4.350 -0.005 0.000 0.293 24 T C -1.296 173.341 174.700 -0.106 0.000 1.084 24 T CA -0.964 61.045 62.100 -0.152 0.000 1.008 24 T CB 1.805 70.552 68.868 -0.202 0.000 1.170 24 T HN 0.000 nan 8.240 nan 0.000 0.509 25 E N 1.354 121.501 120.200 -0.088 0.000 2.277 25 E HA 0.316 4.664 4.350 -0.005 0.000 0.274 25 E C -0.052 176.505 176.600 -0.071 0.000 1.022 25 E CA -0.714 55.647 56.400 -0.065 0.000 0.853 25 E CB 0.832 30.505 29.700 -0.044 0.000 1.086 25 E HN 0.769 nan 8.360 nan 0.000 0.397 26 K N 1.615 121.976 120.400 -0.065 0.000 3.129 26 K HA -0.253 4.064 4.320 -0.005 0.000 0.273 26 K C -0.710 175.831 176.600 -0.099 0.000 1.123 26 K CA 0.811 57.056 56.287 -0.069 0.000 0.800 26 K CB -2.205 30.267 32.500 -0.047 0.000 1.238 26 K HN 0.918 nan 8.250 nan 0.000 0.492 27 N N -1.471 117.160 118.700 -0.114 0.000 2.721 27 N HA -0.245 4.492 4.740 -0.005 0.000 0.249 27 N C 0.107 175.526 175.510 -0.151 0.000 1.072 27 N CA 0.530 53.492 53.050 -0.147 0.000 0.710 27 N CB -0.574 37.796 38.487 -0.195 0.000 0.993 27 N HN 0.653 nan 8.380 nan 0.000 0.547 28 A N 0.308 123.042 122.820 -0.143 0.000 2.386 28 A HA 0.509 4.827 4.320 -0.005 0.000 0.248 28 A C 0.452 177.915 177.584 -0.203 0.000 1.082 28 A CA -0.105 51.838 52.037 -0.157 0.000 0.789 28 A CB 0.470 19.376 19.000 -0.155 0.000 1.025 28 A HN 0.314 nan 8.150 nan 0.000 0.490 29 L N 2.909 124.012 121.223 -0.200 0.000 2.265 29 L HA 0.305 4.642 4.340 -0.005 0.000 0.289 29 L C -0.036 176.682 176.870 -0.253 0.000 1.033 29 L CA -0.747 53.963 54.840 -0.217 0.000 0.814 29 L CB 0.559 42.514 42.059 -0.173 0.000 1.203 29 L HN 0.917 nan 8.230 nan 0.000 0.423 30 N N -0.026 118.426 118.700 -0.414 0.000 2.563 30 N HA 0.311 5.048 4.740 -0.005 0.000 0.288 30 N C 0.880 176.234 175.510 -0.260 0.000 1.246 30 N CA -0.497 52.176 53.050 -0.629 0.000 0.946 30 N CB 0.302 37.947 38.487 -1.404 0.000 1.213 30 N HN 0.450 nan 8.380 nan 0.000 0.578 31 T N -2.220 112.280 114.554 -0.089 0.000 2.759 31 T HA -0.177 4.170 4.350 -0.005 0.000 0.269 31 T C 1.054 175.701 174.700 -0.089 0.000 1.042 31 T CA 1.590 63.709 62.100 0.031 0.000 1.140 31 T CB -0.460 68.493 68.868 0.142 0.000 0.864 31 T HN 0.509 nan 8.240 nan 0.000 0.455 32 E N 1.064 121.168 120.200 -0.158 0.000 2.058 32 E HA -0.042 4.305 4.350 -0.005 0.000 0.194 32 E C 2.449 178.963 176.600 -0.143 0.000 0.997 32 E CA 0.864 57.184 56.400 -0.134 0.000 0.801 32 E CB -0.937 28.672 29.700 -0.151 0.000 0.746 32 E HN 0.379 nan 8.360 nan 0.000 0.450 33 V N 0.862 120.652 119.914 -0.207 0.000 2.343 33 V HA -0.249 3.868 4.120 -0.005 0.000 0.247 33 V C 2.205 178.153 176.094 -0.243 0.000 1.051 33 V CA 1.610 63.785 62.300 -0.209 0.000 1.036 33 V CB -0.481 31.199 31.823 -0.238 0.000 0.654 33 V HN 0.240 nan 8.190 nan 0.000 0.451 34 I N -0.431 119.960 120.570 -0.299 0.000 2.163 34 I HA -0.286 3.882 4.170 -0.005 0.000 0.243 34 I C 2.597 178.591 176.117 -0.206 0.000 1.085 34 I CA 1.557 62.610 61.300 -0.411 0.000 1.347 34 I CB -0.354 37.382 38.000 -0.440 0.000 1.044 34 I HN 0.214 nan 8.210 nan 0.000 0.408 35 K N 0.975 121.306 120.400 -0.116 0.000 2.044 35 K HA -0.214 4.103 4.320 -0.005 0.000 0.210 35 K C 1.925 178.513 176.600 -0.021 0.000 1.049 35 K CA 1.613 57.875 56.287 -0.042 0.000 0.927 35 K CB -0.307 32.182 32.500 -0.019 0.000 0.713 35 K HN 0.370 nan 8.250 nan 0.000 0.443 36 E N -0.318 119.861 120.200 -0.036 0.000 2.038 36 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 36 E C 2.096 178.572 176.600 -0.207 0.000 1.000 36 E CA 1.626 58.010 56.400 -0.027 0.000 0.803 36 E CB -0.181 29.491 29.700 -0.046 0.000 0.750 36 E HN 0.245 nan 8.360 nan 0.000 0.448 37 M N 0.332 119.800 119.600 -0.220 0.000 2.108 37 M HA -0.182 4.296 4.480 -0.005 0.000 0.261 37 M C 2.406 178.605 176.300 -0.168 0.000 1.066 37 M CA 1.151 56.313 55.300 -0.231 0.000 1.107 37 M CB -0.137 32.367 32.600 -0.159 0.000 1.356 37 M HN -0.006 nan 8.290 nan 0.000 0.406 38 V N 0.884 120.756 119.914 -0.071 0.000 2.295 38 V HA -0.310 3.807 4.120 -0.005 0.000 0.246 38 V C 1.766 177.840 176.094 -0.034 0.000 1.049 38 V CA 2.183 64.459 62.300 -0.041 0.000 1.024 38 V CB -0.933 30.907 31.823 0.028 0.000 0.648 38 V HN 0.543 nan 8.190 nan 0.000 0.447 39 N N 0.294 118.996 118.700 0.003 0.000 2.120 39 N HA -0.174 4.564 4.740 -0.005 0.000 0.188 39 N C 1.956 177.505 175.510 0.065 0.000 1.024 39 N CA 1.211 54.300 53.050 0.066 0.000 0.852 39 N CB -0.281 38.298 38.487 0.154 0.000 1.003 39 N HN 0.497 nan 8.380 nan 0.000 0.424 40 A N 1.524 124.318 122.820 -0.043 0.000 1.908 40 A HA -0.108 4.209 4.320 -0.005 0.000 0.218 40 A C 2.203 179.758 177.584 -0.047 0.000 1.181 40 A CA 1.123 53.098 52.037 -0.102 0.000 0.627 40 A CB -0.713 18.074 19.000 -0.354 0.000 0.818 40 A HN 0.163 nan 8.150 nan 0.000 0.445 41 L N -0.604 120.560 121.223 -0.099 0.000 2.056 41 L HA -0.192 4.146 4.340 -0.005 0.000 0.207 41 L C 2.320 179.301 176.870 0.184 0.000 1.078 41 L CA 1.580 56.391 54.840 -0.049 0.000 0.749 41 L CB -0.565 41.300 42.059 -0.324 0.000 0.901 41 L HN 0.490 nan 8.230 nan 0.000 0.433 42 N N -1.218 117.536 118.700 0.090 0.000 2.166 42 N HA -0.194 4.543 4.740 -0.005 0.000 0.186 42 N C 1.984 177.539 175.510 0.075 0.000 1.019 42 N CA 1.218 54.320 53.050 0.086 0.000 0.856 42 N CB -0.046 38.470 38.487 0.048 0.000 0.993 42 N HN 0.119 nan 8.380 nan 0.000 0.426 43 S N 0.086 115.834 115.700 0.080 0.000 2.383 43 S HA 0.008 4.475 4.470 -0.005 0.000 0.227 43 S C 1.960 176.606 174.600 0.076 0.000 1.026 43 S CA 0.954 59.197 58.200 0.072 0.000 0.981 43 S CB -0.123 63.133 63.200 0.092 0.000 0.818 43 S HN 0.434 nan 8.310 nan 0.000 0.472 44 A N 0.851 123.744 122.820 0.120 0.000 1.968 44 A HA 0.287 4.604 4.320 -0.005 0.000 0.217 44 A C 2.253 179.911 177.584 0.124 0.000 1.169 44 A CA 1.474 53.604 52.037 0.155 0.000 0.638 44 A CB -0.868 18.270 19.000 0.230 0.000 0.812 44 A HN 0.576 nan 8.150 nan 0.000 0.446 45 A N -0.572 122.287 122.820 0.065 0.000 2.015 45 A HA 0.299 4.616 4.320 -0.005 0.000 0.219 45 A C 2.158 179.661 177.584 -0.136 0.000 1.163 45 A CA 1.690 53.591 52.037 -0.228 0.000 0.646 45 A CB -0.470 18.315 19.000 -0.359 0.000 0.806 45 A HN 0.996 nan 8.150 nan 0.000 0.448 46 A N -0.046 122.745 122.820 -0.049 0.000 2.252 46 A HA 0.323 4.641 4.320 -0.005 0.000 0.213 46 A C 0.765 178.340 177.584 -0.016 0.000 1.188 46 A CA 0.632 52.647 52.037 -0.036 0.000 0.863 46 A CB -0.293 18.695 19.000 -0.019 0.000 0.893 46 A HN 0.657 nan 8.150 nan 0.000 0.495 47 D N -0.395 120.005 120.400 -0.000 0.000 2.447 47 D HA 0.267 4.904 4.640 -0.005 0.000 0.265 47 D C -0.377 175.926 176.300 0.005 0.000 1.250 47 D CA 0.070 54.075 54.000 0.008 0.000 1.046 47 D CB 0.347 41.160 40.800 0.022 0.000 1.095 47 D HN 0.120 nan 8.370 nan 0.000 0.555 48 D N -1.163 119.242 120.400 0.008 0.000 2.561 48 D HA 0.147 4.784 4.640 -0.005 0.000 0.232 48 D C -0.307 176.007 176.300 0.024 0.000 1.198 48 D CA -0.592 53.414 54.000 0.011 0.000 0.826 48 D CB -0.445 40.358 40.800 0.006 0.000 0.992 48 D HN 0.324 nan 8.370 nan 0.000 0.490 49 S N -0.689 115.035 115.700 0.039 0.000 2.646 49 S HA 0.329 4.796 4.470 -0.005 0.000 0.276 49 S C 0.867 175.519 174.600 0.086 0.000 1.222 49 S CA -0.900 57.344 58.200 0.073 0.000 1.014 49 S CB 2.313 65.573 63.200 0.100 0.000 0.991 49 S HN 0.043 nan 8.310 nan 0.000 0.533 50 K N -0.008 120.464 120.400 0.119 0.000 2.356 50 K HA 0.310 4.627 4.320 -0.005 0.000 0.195 50 K C 0.230 176.908 176.600 0.130 0.000 1.037 50 K CA 0.434 56.786 56.287 0.110 0.000 1.014 50 K CB -0.364 32.206 32.500 0.116 0.000 0.815 50 K HN 0.730 nan 8.250 nan 0.000 0.507 51 L N -4.417 116.910 121.223 0.174 0.000 2.838 51 L HA 0.538 4.875 4.340 -0.005 0.000 0.266 51 L C -1.183 175.829 176.870 0.236 0.000 1.040 51 L CA -1.367 53.586 54.840 0.189 0.000 0.906 51 L CB 1.488 43.624 42.059 0.127 0.000 1.501 51 L HN -0.428 nan 8.230 nan 0.000 0.407 52 V N 1.865 121.910 119.914 0.219 0.000 2.495 52 V HA 0.528 4.645 4.120 -0.005 0.000 0.298 52 V C -0.603 175.561 176.094 0.118 0.000 1.031 52 V CA -0.434 61.985 62.300 0.199 0.000 0.871 52 V CB 1.789 33.709 31.823 0.161 0.000 0.988 52 V HN 0.635 nan 8.190 nan 0.000 0.432 53 L N 6.099 127.414 121.223 0.153 0.000 2.265 53 L HA 0.603 4.940 4.340 -0.005 0.000 0.289 53 L C -1.016 175.982 176.870 0.213 0.000 1.033 53 L CA -0.015 54.876 54.840 0.084 0.000 0.814 53 L CB 0.930 43.000 42.059 0.018 0.000 1.203 53 L HN 0.551 nan 8.230 nan 0.000 0.423 54 F N 5.868 125.831 119.950 0.022 0.000 2.388 54 F HA 0.743 5.267 4.527 -0.004 0.000 0.358 54 F C -0.118 175.786 175.800 0.173 0.000 1.122 54 F CA -0.559 57.499 58.000 0.097 0.000 1.056 54 F CB 0.766 39.841 39.000 0.124 0.000 1.155 54 F HN 0.694 nan 8.300 nan 0.000 0.461 55 S N 4.554 120.458 115.700 0.341 0.000 2.851 55 S HA 1.035 5.502 4.470 -0.005 0.000 0.317 55 S C -0.908 173.826 174.600 0.224 0.000 1.144 55 S CA -0.389 57.939 58.200 0.214 0.000 0.862 55 S CB 1.496 64.801 63.200 0.174 0.000 1.259 55 S HN 1.262 nan 8.310 nan 0.000 0.564 56 A N -0.548 122.382 122.820 0.182 0.000 2.602 56 A HA 0.935 5.253 4.320 -0.005 0.000 0.290 56 A C -0.867 176.757 177.584 0.067 0.000 1.114 56 A CA -0.522 51.543 52.037 0.046 0.000 0.683 56 A CB 0.875 19.756 19.000 -0.199 0.000 1.281 56 A HN 1.872 nan 8.150 nan 0.000 0.416 57 A N -0.422 122.407 122.820 0.014 0.000 2.356 57 A HA 1.016 5.333 4.320 -0.005 0.000 0.323 57 A C 0.520 178.097 177.584 -0.012 0.000 1.119 57 A CA 0.211 52.260 52.037 0.020 0.000 0.790 57 A CB 1.018 20.030 19.000 0.020 0.000 1.273 57 A HN 2.926 nan 8.150 nan 0.000 0.452 58 G N -0.289 108.507 108.800 -0.006 0.000 2.566 58 G HA2 0.187 4.144 3.960 -0.005 0.000 0.599 58 G HA3 0.187 4.144 3.960 -0.005 0.000 0.599 58 G C 0.810 175.691 174.900 -0.033 0.000 1.292 58 G CA 0.471 45.558 45.100 -0.022 0.000 0.922 58 G HN 2.086 nan 8.290 nan 0.000 0.514 59 S N -1.731 113.945 115.700 -0.039 0.000 2.423 59 S HA 0.224 4.691 4.470 -0.005 0.000 0.231 59 S C 1.305 175.853 174.600 -0.087 0.000 1.014 59 S CA 2.068 60.237 58.200 -0.051 0.000 0.965 59 S CB -0.042 63.138 63.200 -0.033 0.000 0.785 59 S HN 2.220 nan 8.310 nan 0.000 0.495 60 V N 0.340 120.199 119.914 -0.092 0.000 2.628 60 V HA 0.612 4.729 4.120 -0.005 0.000 0.306 60 V C 0.569 176.608 176.094 -0.092 0.000 1.045 60 V CA -1.139 61.083 62.300 -0.129 0.000 0.905 60 V CB 1.402 33.138 31.823 -0.145 0.000 0.997 60 V HN 0.247 nan 8.190 nan 0.000 0.436 61 F N 5.018 124.831 119.950 -0.227 0.000 2.060 61 F HA 0.247 4.770 4.527 -0.006 0.000 0.295 61 F C 0.822 176.553 175.800 -0.114 0.000 1.120 61 F CA 1.561 59.453 58.000 -0.180 0.000 1.205 61 F CB 0.183 39.048 39.000 -0.225 0.000 0.986 61 F HN 0.738 nan 8.300 nan 0.000 0.470 62 C N 1.199 120.384 119.300 -0.193 0.000 3.018 62 C HA 0.272 4.730 4.460 -0.005 0.000 0.413 62 C C 0.899 175.868 174.990 -0.035 0.000 1.015 62 C CA -1.176 57.723 59.018 -0.198 0.000 1.233 62 C CB -0.510 27.063 27.740 -0.278 0.000 1.630 62 C HN 0.685 nan 8.230 nan 0.000 0.532 63 C N 4.030 123.303 119.300 -0.046 0.000 2.578 63 C HA 0.622 5.079 4.460 -0.005 0.000 0.285 63 C C 1.517 176.544 174.990 0.063 0.000 1.297 63 C CA 0.524 59.554 59.018 0.019 0.000 1.690 63 C CB -2.062 25.691 27.740 0.022 0.000 1.773 63 C HN 2.289 nan 8.230 nan 0.000 0.594 64 G N 1.263 110.089 108.800 0.044 0.000 2.584 64 G HA2 -0.162 3.796 3.960 -0.005 0.000 0.229 64 G HA3 -0.162 3.796 3.960 -0.005 0.000 0.229 64 G C -0.475 174.349 174.900 -0.126 0.000 1.320 64 G CA -0.276 44.847 45.100 0.038 0.000 0.891 64 G HN 0.726 nan 8.290 nan 0.000 0.573 65 L N 0.801 121.868 121.223 -0.259 0.000 2.559 65 L HA 0.147 4.484 4.340 -0.005 0.000 0.282 65 L C 0.623 177.114 176.870 -0.631 0.000 1.232 65 L CA 0.097 54.675 54.840 -0.437 0.000 0.885 65 L CB 0.295 41.947 42.059 -0.678 0.000 1.131 65 L HN 0.593 nan 8.230 nan 0.000 0.498 66 D N 2.671 122.862 120.400 -0.348 0.000 2.470 66 D HA 0.057 4.694 4.640 -0.005 0.000 0.226 66 D C 0.752 176.960 176.300 -0.154 0.000 1.196 66 D CA -0.051 53.775 54.000 -0.290 0.000 0.979 66 D CB 0.320 40.918 40.800 -0.337 0.000 1.059 66 D HN 0.239 nan 8.370 nan 0.000 0.515 67 F N 1.297 121.306 119.950 0.097 0.000 2.293 67 F HA 0.070 4.594 4.527 -0.005 0.000 0.300 67 F C 2.523 178.373 175.800 0.083 0.000 1.086 67 F CA 0.769 58.838 58.000 0.115 0.000 1.375 67 F CB -0.590 38.466 39.000 0.094 0.000 1.045 67 F HN 0.436 nan 8.300 nan 0.000 0.516 68 G N -1.064 107.857 108.800 0.201 0.000 2.421 68 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.216 68 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.216 68 G C 1.645 176.571 174.900 0.044 0.000 1.171 68 G CA 0.889 46.046 45.100 0.095 0.000 0.775 68 G HN 0.425 nan 8.290 nan 0.000 0.543 69 Y N 0.466 120.687 120.300 -0.133 0.000 2.163 69 Y HA -0.002 4.545 4.550 -0.005 0.000 0.288 69 Y C 2.416 178.231 175.900 -0.141 0.000 1.136 69 Y CA 1.599 59.564 58.100 -0.225 0.000 1.147 69 Y CB -0.244 37.976 38.460 -0.400 0.000 0.987 69 Y HN 0.193 nan 8.280 nan 0.000 0.509 70 F N -1.721 118.298 119.950 0.115 0.000 2.163 70 F HA -0.179 4.345 4.527 -0.005 0.000 0.297 70 F C 2.544 178.308 175.800 -0.060 0.000 1.094 70 F CA 0.991 59.001 58.000 0.016 0.000 1.290 70 F CB -0.617 38.364 39.000 -0.031 0.000 1.017 70 F HN -0.042 nan 8.300 nan 0.000 0.483 71 V N 0.846 120.847 119.914 0.144 0.000 2.392 71 V HA -0.287 3.830 4.120 -0.005 0.000 0.249 71 V C 2.387 178.471 176.094 -0.018 0.000 1.059 71 V CA 1.846 64.180 62.300 0.055 0.000 1.051 71 V CB -0.353 31.508 31.823 0.064 0.000 0.658 71 V HN 0.251 nan 8.190 nan 0.000 0.455 72 R N -0.939 119.497 120.500 -0.107 0.000 2.083 72 R HA -0.206 4.131 4.340 -0.005 0.000 0.237 72 R C 2.130 178.288 176.300 -0.237 0.000 1.137 72 R CA 2.276 58.246 56.100 -0.217 0.000 0.951 72 R CB -0.673 29.409 30.300 -0.363 0.000 0.851 72 R HN 0.672 nan 8.270 nan 0.000 0.434 73 H N 0.015 118.992 119.070 -0.155 0.000 2.387 73 H HA -0.044 4.510 4.556 -0.004 0.000 0.299 73 H C 1.985 177.290 175.328 -0.037 0.000 1.090 73 H CA 0.839 56.818 56.048 -0.115 0.000 1.332 73 H CB 0.150 29.825 29.762 -0.146 0.000 1.386 73 H HN 0.019 nan 8.280 nan 0.000 0.516 74 L N 0.571 121.850 121.223 0.093 0.000 2.141 74 L HA -0.115 4.222 4.340 -0.005 0.000 0.209 74 L C 2.047 178.941 176.870 0.041 0.000 1.094 74 L CA 1.514 56.391 54.840 0.061 0.000 0.763 74 L CB -0.614 41.468 42.059 0.037 0.000 0.908 74 L HN 0.362 nan 8.230 nan 0.000 0.437 75 R N -0.686 119.823 120.500 0.015 0.000 2.119 75 R HA -0.079 4.258 4.340 -0.005 0.000 0.222 75 R C 1.928 178.231 176.300 0.004 0.000 1.088 75 R CA 0.602 56.705 56.100 0.006 0.000 0.984 75 R CB -0.149 30.144 30.300 -0.012 0.000 0.884 75 R HN 0.404 nan 8.270 nan 0.000 0.447 76 N N 0.836 119.535 118.700 -0.001 0.000 2.013 76 N HA -0.136 4.601 4.740 -0.005 0.000 0.195 76 N C 0.216 175.741 175.510 0.025 0.000 1.051 76 N CA 1.353 54.408 53.050 0.009 0.000 0.851 76 N CB -0.085 38.416 38.487 0.022 0.000 1.044 76 N HN 0.081 nan 8.380 nan 0.000 0.422 77 D N -0.927 119.497 120.400 0.041 0.000 2.323 77 D HA 0.248 4.886 4.640 -0.005 0.000 0.242 77 D C 0.400 176.729 176.300 0.050 0.000 1.347 77 D CA -0.229 53.795 54.000 0.041 0.000 0.988 77 D CB 0.655 41.478 40.800 0.039 0.000 1.314 77 D HN -0.104 nan 8.370 nan 0.000 0.564 78 R N 1.464 121.993 120.500 0.049 0.000 2.096 78 R HA -0.147 4.190 4.340 -0.005 0.000 0.240 78 R C 1.531 177.871 176.300 0.066 0.000 1.139 78 R CA 1.588 57.724 56.100 0.061 0.000 0.952 78 R CB 0.157 30.491 30.300 0.057 0.000 0.854 78 R HN 0.399 nan 8.270 nan 0.000 0.436 79 N N -0.782 117.949 118.700 0.052 0.000 2.173 79 N HA -0.077 4.660 4.740 -0.005 0.000 0.184 79 N C 1.759 177.298 175.510 0.048 0.000 1.025 79 N CA 1.702 54.782 53.050 0.049 0.000 0.852 79 N CB -0.486 38.023 38.487 0.037 0.000 0.998 79 N HN 0.172 nan 8.380 nan 0.000 0.427 80 T N 1.484 116.063 114.554 0.041 0.000 2.652 80 T HA -0.099 4.248 4.350 -0.005 0.000 0.267 80 T C 2.000 176.725 174.700 0.041 0.000 1.039 80 T CA 1.660 63.782 62.100 0.036 0.000 1.153 80 T CB -0.345 68.541 68.868 0.030 0.000 0.863 80 T HN 0.333 nan 8.240 nan 0.000 0.428 81 A N 1.736 124.586 122.820 0.049 0.000 1.897 81 A HA -0.030 4.288 4.320 -0.005 0.000 0.215 81 A C 2.602 180.215 177.584 0.049 0.000 1.181 81 A CA 1.845 53.912 52.037 0.050 0.000 0.620 81 A CB -0.818 18.230 19.000 0.080 0.000 0.821 81 A HN 0.588 nan 8.150 nan 0.000 0.443 82 S N -0.329 115.419 115.700 0.080 0.000 2.402 82 S HA -0.127 4.341 4.470 -0.005 0.000 0.229 82 S C 1.844 176.524 174.600 0.134 0.000 1.021 82 S CA 1.416 59.703 58.200 0.145 0.000 0.974 82 S CB -0.527 62.797 63.200 0.208 0.000 0.800 82 S HN 0.355 nan 8.310 nan 0.000 0.484 83 L N 2.034 123.308 121.223 0.085 0.000 2.005 83 L HA 0.072 4.409 4.340 -0.005 0.000 0.207 83 L C 2.483 179.387 176.870 0.056 0.000 1.072 83 L CA 1.891 56.771 54.840 0.066 0.000 0.744 83 L CB -1.026 41.062 42.059 0.047 0.000 0.895 83 L HN 0.326 nan 8.230 nan 0.000 0.433 84 E N -0.841 119.386 120.200 0.044 0.000 2.085 84 E HA -0.315 4.033 4.350 -0.005 0.000 0.194 84 E C 2.177 178.800 176.600 0.037 0.000 0.994 84 E CA 1.755 58.178 56.400 0.038 0.000 0.801 84 E CB -0.320 29.398 29.700 0.029 0.000 0.743 84 E HN 0.548 nan 8.360 nan 0.000 0.453 85 M N 0.686 120.288 119.600 0.005 0.000 2.065 85 M HA -0.198 4.279 4.480 -0.005 0.000 0.259 85 M C 2.363 178.676 176.300 0.022 0.000 1.071 85 M CA 1.524 56.757 55.300 -0.111 0.000 1.109 85 M CB -0.079 32.314 32.600 -0.344 0.000 1.313 85 M HN 0.003 nan 8.290 nan 0.000 0.408 86 V N 0.957 120.952 119.914 0.134 0.000 2.332 86 V HA -0.322 3.795 4.120 -0.005 0.000 0.248 86 V C 1.862 178.010 176.094 0.091 0.000 1.055 86 V CA 2.227 64.614 62.300 0.145 0.000 1.038 86 V CB -0.908 30.983 31.823 0.113 0.000 0.651 86 V HN 0.510 nan 8.190 nan 0.000 0.450 87 D N 0.013 120.455 120.400 0.070 0.000 2.144 87 D HA -0.144 4.493 4.640 -0.005 0.000 0.199 87 D C 2.377 178.721 176.300 0.074 0.000 0.984 87 D CA 2.033 56.069 54.000 0.061 0.000 0.834 87 D CB -0.367 40.462 40.800 0.048 0.000 0.955 87 D HN 0.653 nan 8.370 nan 0.000 0.465 88 T N -1.361 113.237 114.554 0.075 0.000 2.904 88 T HA -0.013 4.334 4.350 -0.005 0.000 0.267 88 T C 2.306 177.089 174.700 0.138 0.000 1.059 88 T CA 0.411 62.562 62.100 0.084 0.000 1.137 88 T CB -0.395 68.509 68.868 0.060 0.000 0.879 88 T HN 0.111 nan 8.240 nan 0.000 0.467 89 I N 1.029 121.688 120.570 0.148 0.000 2.163 89 I HA -0.087 4.080 4.170 -0.005 0.000 0.240 89 I C 2.925 179.181 176.117 0.232 0.000 1.081 89 I CA 1.367 62.807 61.300 0.234 0.000 1.353 89 I CB -0.385 37.742 38.000 0.213 0.000 1.054 89 I HN 0.205 nan 8.210 nan 0.000 0.407 90 K N 1.076 121.563 120.400 0.145 0.000 2.034 90 K HA -0.305 4.012 4.320 -0.005 0.000 0.214 90 K C 2.057 178.727 176.600 0.116 0.000 1.051 90 K CA 2.230 58.581 56.287 0.105 0.000 0.931 90 K CB -0.342 32.199 32.500 0.067 0.000 0.715 90 K HN 0.344 nan 8.250 nan 0.000 0.446 91 N N -0.337 118.437 118.700 0.123 0.000 2.120 91 N HA -0.194 4.543 4.740 -0.005 0.000 0.188 91 N C 1.954 177.560 175.510 0.160 0.000 1.024 91 N CA 1.161 54.279 53.050 0.113 0.000 0.852 91 N CB -0.133 38.411 38.487 0.094 0.000 1.003 91 N HN 0.143 nan 8.380 nan 0.000 0.424 92 F N 2.153 122.130 119.950 0.045 0.000 2.069 92 F HA -0.159 4.366 4.527 -0.004 0.000 0.298 92 F C 2.238 178.131 175.800 0.155 0.000 1.113 92 F CA 1.101 59.137 58.000 0.059 0.000 1.214 92 F CB -0.778 38.284 39.000 0.103 0.000 0.978 92 F HN -0.179 nan 8.300 nan 0.000 0.474 93 V N 0.623 120.596 119.914 0.099 0.000 2.295 93 V HA -0.330 3.787 4.120 -0.005 0.000 0.246 93 V C 2.224 178.366 176.094 0.079 0.000 1.049 93 V CA 2.213 64.546 62.300 0.055 0.000 1.024 93 V CB -1.081 30.788 31.823 0.075 0.000 0.648 93 V HN 0.417 nan 8.190 nan 0.000 0.447 94 N N 0.082 118.819 118.700 0.061 0.000 2.223 94 N HA -0.165 4.573 4.740 -0.005 0.000 0.185 94 N C 1.729 177.257 175.510 0.029 0.000 1.016 94 N CA 1.880 54.959 53.050 0.049 0.000 0.863 94 N CB -0.244 38.270 38.487 0.045 0.000 0.983 94 N HN 0.484 nan 8.380 nan 0.000 0.429 95 T N -0.368 114.164 114.554 -0.037 0.000 2.720 95 T HA -0.099 4.249 4.350 -0.005 0.000 0.268 95 T C 1.339 175.947 174.700 -0.154 0.000 1.037 95 T CA 1.223 63.253 62.100 -0.116 0.000 1.144 95 T CB -0.449 68.265 68.868 -0.257 0.000 0.864 95 T HN 0.186 nan 8.240 nan 0.000 0.444 96 F N 1.018 120.899 119.950 -0.115 0.000 2.113 96 F HA 0.082 4.607 4.527 -0.004 0.000 0.297 96 F C 2.221 178.024 175.800 0.005 0.000 1.103 96 F CA 0.534 58.465 58.000 -0.115 0.000 1.248 96 F CB -0.730 38.147 39.000 -0.205 0.000 0.999 96 F HN 0.111 nan 8.300 nan 0.000 0.475 97 I N -0.405 120.273 120.570 0.180 0.000 2.208 97 I HA -0.278 3.890 4.170 -0.005 0.000 0.245 97 I C 2.094 178.278 176.117 0.113 0.000 1.097 97 I CA 1.141 62.514 61.300 0.121 0.000 1.363 97 I CB -0.455 37.592 38.000 0.078 0.000 1.051 97 I HN 0.164 nan 8.210 nan 0.000 0.413 98 Q N -0.053 119.810 119.800 0.106 0.000 2.432 98 Q HA 0.070 4.407 4.340 -0.005 0.000 0.205 98 Q C 0.368 176.429 176.000 0.101 0.000 0.945 98 Q CA 0.208 56.059 55.803 0.081 0.000 0.924 98 Q CB -0.244 28.524 28.738 0.050 0.000 1.016 98 Q HN 0.310 nan 8.270 nan 0.000 0.503 99 F N 1.930 121.872 119.950 -0.012 0.000 2.578 99 F HA -0.044 4.484 4.527 0.002 0.000 0.381 99 F C 1.360 177.164 175.800 0.006 0.000 1.069 99 F CA 0.663 58.653 58.000 -0.018 0.000 1.231 99 F CB 0.665 39.649 39.000 -0.026 0.000 1.086 99 F HN -0.173 nan 8.300 nan 0.000 0.564 100 K N 3.317 123.545 120.400 -0.286 0.000 2.284 100 K HA 0.035 4.353 4.320 -0.005 0.000 0.198 100 K C 0.372 176.916 176.600 -0.095 0.000 1.048 100 K CA 0.437 56.635 56.287 -0.149 0.000 0.987 100 K CB 0.236 32.633 32.500 -0.172 0.000 0.800 100 K HN 0.477 nan 8.250 nan 0.000 0.486 101 K N 1.616 121.899 120.400 -0.194 0.000 2.185 101 K HA 0.159 4.477 4.320 -0.005 0.000 0.271 101 K C -2.659 174.097 176.600 0.260 0.000 1.013 101 K CA -2.113 54.195 56.287 0.035 0.000 0.943 101 K CB 0.790 33.296 32.500 0.010 0.000 0.998 101 K HN -0.205 nan 8.250 nan 0.000 0.468 102 P HA 0.059 nan 4.420 nan 0.000 0.268 102 P C -0.799 176.605 177.300 0.174 0.000 1.204 102 P CA 0.250 63.445 63.100 0.159 0.000 0.768 102 P CB 0.413 32.172 31.700 0.098 0.000 0.842 103 I N 3.126 123.769 120.570 0.122 0.000 2.362 103 I HA 0.233 4.401 4.170 -0.005 0.000 0.289 103 I C -0.258 175.826 176.117 -0.056 0.000 0.994 103 I CA -0.901 60.431 61.300 0.054 0.000 1.158 103 I CB 1.613 39.644 38.000 0.051 0.000 1.315 103 I HN -0.027 nan 8.210 nan 0.000 0.451 104 V N 7.235 127.057 119.914 -0.154 0.000 2.427 104 V HA 0.334 4.451 4.120 -0.005 0.000 0.286 104 V C -0.111 175.809 176.094 -0.291 0.000 1.034 104 V CA -0.687 61.368 62.300 -0.409 0.000 0.893 104 V CB 2.034 33.399 31.823 -0.764 0.000 0.982 104 V HN 0.464 nan 8.190 nan 0.000 0.452 105 V N 4.819 124.533 119.914 -0.333 0.000 2.417 105 V HA 0.615 4.733 4.120 -0.005 0.000 0.291 105 V C 0.111 176.014 176.094 -0.317 0.000 1.024 105 V CA 0.028 62.159 62.300 -0.282 0.000 0.861 105 V CB 2.080 33.729 31.823 -0.289 0.000 0.985 105 V HN 0.931 nan 8.190 nan 0.000 0.436 106 S N 5.804 121.369 115.700 -0.226 0.000 2.438 106 S HA 0.615 5.082 4.470 -0.005 0.000 0.316 106 S C -0.832 173.701 174.600 -0.111 0.000 1.084 106 S CA -0.545 57.620 58.200 -0.058 0.000 1.107 106 S CB 1.047 64.261 63.200 0.023 0.000 0.981 106 S HN 0.722 nan 8.310 nan 0.000 0.466 107 V N 6.445 126.272 119.914 -0.144 0.000 2.311 107 V HA 0.356 4.473 4.120 -0.005 0.000 0.275 107 V C 0.787 176.765 176.094 -0.193 0.000 1.022 107 V CA -0.686 61.382 62.300 -0.387 0.000 0.830 107 V CB 0.975 32.504 31.823 -0.490 0.000 1.012 107 V HN 0.882 nan 8.190 nan 0.000 0.452 108 N N 3.319 121.945 118.700 -0.124 0.000 2.353 108 N HA 0.194 4.931 4.740 -0.005 0.000 0.185 108 N C 0.491 175.816 175.510 -0.307 0.000 1.098 108 N CA 0.886 53.708 53.050 -0.381 0.000 0.872 108 N CB 0.854 39.234 38.487 -0.178 0.000 0.970 108 N HN 0.813 nan 8.380 nan 0.000 0.467 109 G N -0.915 107.749 108.800 -0.226 0.000 2.782 109 G HA2 0.437 4.394 3.960 -0.005 0.000 0.304 109 G HA3 0.437 4.394 3.960 -0.005 0.000 0.304 109 G C -3.009 171.607 174.900 -0.474 0.000 1.315 109 G CA -0.908 44.015 45.100 -0.294 0.000 0.791 109 G HN -0.145 nan 8.290 nan 0.000 0.519 110 P HA 0.379 nan 4.420 nan 0.000 0.264 110 P C -0.561 176.359 177.300 -0.633 0.000 1.183 110 P CA 0.314 62.731 63.100 -1.138 0.000 0.763 110 P CB 1.085 31.853 31.700 -1.552 0.000 0.807 111 A N 4.061 126.521 122.820 -0.601 0.000 2.335 111 A HA 0.698 5.015 4.320 -0.005 0.000 0.304 111 A C -0.713 176.858 177.584 -0.022 0.000 1.118 111 A CA -0.530 51.434 52.037 -0.121 0.000 0.757 111 A CB 0.313 19.344 19.000 0.051 0.000 1.188 111 A HN 0.424 nan 8.150 nan 0.000 0.460 112 I N 2.222 122.841 120.570 0.082 0.000 2.545 112 I HA 0.657 4.824 4.170 -0.005 0.000 0.292 112 I C 1.001 177.291 176.117 0.289 0.000 1.040 112 I CA 0.340 61.752 61.300 0.186 0.000 1.068 112 I CB 2.046 40.177 38.000 0.218 0.000 1.251 112 I HN 1.151 nan 8.210 nan 0.000 0.424 113 G N 4.013 112.996 108.800 0.305 0.000 2.561 113 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.289 113 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.289 113 G C 0.591 175.726 174.900 0.390 0.000 1.169 113 G CA 0.596 45.958 45.100 0.437 0.000 0.980 113 G HN 0.662 nan 8.290 nan 0.000 0.550 114 L N 2.403 123.879 121.223 0.421 0.000 2.191 114 L HA 0.239 4.576 4.340 -0.005 0.000 0.212 114 L C 2.935 180.001 176.870 0.326 0.000 1.103 114 L CA 3.080 58.136 54.840 0.361 0.000 0.769 114 L CB -0.942 41.319 42.059 0.337 0.000 0.908 114 L HN 1.026 nan 8.230 nan 0.000 0.438 115 G N -1.296 107.680 108.800 0.294 0.000 2.448 115 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.219 115 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.219 115 G C 1.456 176.574 174.900 0.364 0.000 1.127 115 G CA 0.699 45.993 45.100 0.324 0.000 0.766 115 G HN 0.591 nan 8.290 nan 0.000 0.552 116 A N 0.809 123.819 122.820 0.316 0.000 1.973 116 A HA 0.222 4.539 4.320 -0.005 0.000 0.210 116 A C 2.593 180.366 177.584 0.316 0.000 1.200 116 A CA 1.548 53.788 52.037 0.338 0.000 0.707 116 A CB -0.409 18.825 19.000 0.390 0.000 0.862 116 A HN 0.596 nan 8.150 nan 0.000 0.461 117 S N 0.997 116.859 115.700 0.269 0.000 2.447 117 S HA -0.118 4.350 4.470 -0.005 0.000 0.233 117 S C 1.770 176.412 174.600 0.071 0.000 1.006 117 S CA 1.111 59.403 58.200 0.153 0.000 0.957 117 S CB -0.907 62.352 63.200 0.098 0.000 0.773 117 S HN 0.775 nan 8.310 nan 0.000 0.507 118 I N -1.202 119.392 120.570 0.040 0.000 2.928 118 I HA 0.076 4.243 4.170 -0.005 0.000 0.266 118 I C 2.001 177.966 176.117 -0.254 0.000 1.234 118 I CA 0.544 61.723 61.300 -0.203 0.000 1.483 118 I CB -0.550 37.255 38.000 -0.324 0.000 1.097 118 I HN 0.188 nan 8.210 nan 0.000 0.455 119 L N 1.354 122.536 121.223 -0.068 0.000 2.046 119 L HA -0.034 4.304 4.340 -0.005 0.000 0.208 119 L C -0.123 176.697 176.870 -0.082 0.000 1.077 119 L CA 1.313 56.100 54.840 -0.089 0.000 0.747 119 L CB -2.255 39.771 42.059 -0.056 0.000 0.896 119 L HN 0.227 nan 8.230 nan 0.000 0.432 120 P HA -0.143 nan 4.420 nan 0.000 0.223 120 P C 1.606 178.892 177.300 -0.023 0.000 1.144 120 P CA 1.233 64.340 63.100 0.012 0.000 0.783 120 P CB 0.023 31.796 31.700 0.120 0.000 0.771 121 L N -2.744 118.426 121.223 -0.088 0.000 2.554 121 L HA 0.036 4.373 4.340 -0.005 0.000 0.226 121 L C 1.034 177.882 176.870 -0.036 0.000 1.137 121 L CA 0.049 54.846 54.840 -0.072 0.000 0.863 121 L CB -0.531 41.450 42.059 -0.130 0.000 0.985 121 L HN -0.008 nan 8.230 nan 0.000 0.451 122 C N -0.326 118.927 119.300 -0.078 0.000 2.345 122 C HA 0.152 4.609 4.460 -0.005 0.000 0.369 122 C C 1.744 176.721 174.990 -0.022 0.000 1.273 122 C CA -0.758 58.246 59.018 -0.023 0.000 2.310 122 C CB 1.478 29.187 27.740 -0.051 0.000 2.219 122 C HN 0.380 nan 8.230 nan 0.000 0.587 123 D N -0.221 120.166 120.400 -0.022 0.000 2.216 123 D HA 0.153 4.790 4.640 -0.005 0.000 0.208 123 D C -0.052 176.215 176.300 -0.054 0.000 0.960 123 D CA 1.220 55.209 54.000 -0.018 0.000 0.861 123 D CB 0.288 41.094 40.800 0.010 0.000 0.985 123 D HN 0.364 nan 8.370 nan 0.000 0.493 124 L N 0.658 121.794 121.223 -0.145 0.000 2.388 124 L HA 0.398 4.735 4.340 -0.005 0.000 0.264 124 L C -1.044 175.649 176.870 -0.295 0.000 0.998 124 L CA -0.796 53.926 54.840 -0.198 0.000 0.817 124 L CB 3.380 45.245 42.059 -0.324 0.000 1.338 124 L HN -0.348 nan 8.230 nan 0.000 0.414 125 V N 0.868 120.695 119.914 -0.144 0.000 2.349 125 V HA 0.373 4.490 4.120 -0.005 0.000 0.284 125 V C -1.171 175.029 176.094 0.177 0.000 1.014 125 V CA -0.504 61.734 62.300 -0.104 0.000 0.826 125 V CB 1.289 33.045 31.823 -0.112 0.000 1.009 125 V HN 0.515 nan 8.190 nan 0.000 0.431 126 W N 3.273 124.566 121.300 -0.012 0.000 2.391 126 W HA 0.815 5.473 4.660 -0.003 0.000 0.311 126 W C 0.170 176.731 176.519 0.071 0.000 1.087 126 W CA -1.262 56.130 57.345 0.078 0.000 1.209 126 W CB 1.707 31.110 29.460 -0.096 0.000 1.273 126 W HN 0.590 nan 8.180 nan 0.000 0.482 127 A N 3.883 126.968 122.820 0.441 0.000 2.371 127 A HA 0.384 4.701 4.320 -0.005 0.000 0.311 127 A C -0.151 177.616 177.584 0.306 0.000 1.068 127 A CA -0.809 51.415 52.037 0.312 0.000 0.744 127 A CB 1.103 20.311 19.000 0.345 0.000 1.239 127 A HN 0.577 nan 8.150 nan 0.000 0.435 128 N N 1.394 120.064 118.700 -0.051 0.000 2.458 128 N HA -0.056 4.681 4.740 -0.005 0.000 0.258 128 N C 1.267 176.770 175.510 -0.012 0.000 1.219 128 N CA 0.702 53.613 53.050 -0.231 0.000 0.902 128 N CB 0.844 38.844 38.487 -0.810 0.000 1.076 128 N HN 0.814 nan 8.380 nan 0.000 0.455 129 E N 2.621 122.858 120.200 0.062 0.000 2.273 129 E HA -0.203 4.144 4.350 -0.005 0.000 0.198 129 E C 0.281 176.912 176.600 0.052 0.000 1.002 129 E CA 1.080 57.526 56.400 0.076 0.000 0.828 129 E CB 0.053 29.798 29.700 0.074 0.000 0.747 129 E HN 0.411 nan 8.360 nan 0.000 0.491 130 K N 0.594 120.990 120.400 -0.007 0.000 2.393 130 K HA 0.272 4.589 4.320 -0.005 0.000 0.193 130 K C 0.611 177.205 176.600 -0.010 0.000 1.026 130 K CA 0.506 56.798 56.287 0.009 0.000 1.064 130 K CB 0.326 32.812 32.500 -0.022 0.000 0.833 130 K HN 0.207 nan 8.250 nan 0.000 0.521 131 A N 2.340 125.097 122.820 -0.104 0.000 2.445 131 A HA 0.329 4.646 4.320 -0.005 0.000 0.242 131 A C 0.031 177.487 177.584 -0.213 0.000 1.075 131 A CA -0.343 51.513 52.037 -0.302 0.000 0.777 131 A CB 0.124 18.911 19.000 -0.355 0.000 1.013 131 A HN 0.385 nan 8.150 nan 0.000 0.493 132 W N -0.033 120.946 121.300 -0.536 0.000 3.032 132 W HA 0.770 5.427 4.660 -0.004 0.000 0.341 132 W C -2.427 173.629 176.519 -0.772 0.000 1.202 132 W CA -1.420 55.659 57.345 -0.443 0.000 1.132 132 W CB 0.915 30.298 29.460 -0.127 0.000 1.465 132 W HN 0.437 nan 8.180 nan 0.000 0.576 133 F N 1.369 121.563 119.950 0.408 0.000 2.561 133 F HA 0.459 4.983 4.527 -0.005 0.000 0.313 133 F C -0.156 175.813 175.800 0.282 0.000 1.126 133 F CA -0.750 57.380 58.000 0.216 0.000 0.918 133 F CB 2.507 41.555 39.000 0.081 0.000 1.199 133 F HN 0.333 nan 8.300 nan 0.000 0.444 134 Q N 1.048 121.078 119.800 0.382 0.000 2.386 134 Q HA 0.469 4.806 4.340 -0.005 0.000 0.274 134 Q C -1.423 174.650 176.000 0.123 0.000 1.011 134 Q CA -0.687 55.272 55.803 0.259 0.000 0.867 134 Q CB 2.710 31.645 28.738 0.328 0.000 1.409 134 Q HN 0.774 nan 8.270 nan 0.000 0.395 135 T N -0.020 114.506 114.554 -0.047 0.000 3.327 135 T HA 0.418 4.766 4.350 -0.005 0.000 0.373 135 T C -2.525 171.756 174.700 -0.699 0.000 1.589 135 T CA -1.488 60.346 62.100 -0.444 0.000 1.497 135 T CB 0.799 69.349 68.868 -0.530 0.000 1.032 135 T HN 0.346 nan 8.240 nan 0.000 0.640 136 P HA 0.180 nan 4.420 nan 0.000 0.220 136 P C 0.275 177.002 177.300 -0.956 0.000 1.778 136 P CA -0.534 62.164 63.100 -0.670 0.000 0.912 136 P CB -0.394 30.984 31.700 -0.537 0.000 1.861 137 Y N 0.953 120.965 120.300 -0.480 0.000 2.193 137 Y HA -0.214 4.333 4.550 -0.005 0.000 0.285 137 Y C 2.583 178.380 175.900 -0.172 0.000 1.166 137 Y CA 2.126 60.077 58.100 -0.249 0.000 1.181 137 Y CB -2.054 36.376 38.460 -0.051 0.000 0.976 137 Y HN 0.225 nan 8.280 nan 0.000 0.520 138 T N -4.631 109.916 114.554 -0.012 0.000 3.023 138 T HA -0.079 4.268 4.350 -0.005 0.000 0.266 138 T C 1.806 176.492 174.700 -0.024 0.000 1.093 138 T CA 1.399 63.501 62.100 0.003 0.000 1.129 138 T CB -0.668 68.205 68.868 0.008 0.000 0.899 138 T HN 0.240 nan 8.240 nan 0.000 0.491 139 T N 1.846 116.331 114.554 -0.115 0.000 2.812 139 T HA 0.076 4.424 4.350 -0.005 0.000 0.264 139 T C 1.374 176.065 174.700 -0.015 0.000 1.042 139 T CA 0.841 62.910 62.100 -0.052 0.000 1.140 139 T CB -0.427 68.394 68.868 -0.078 0.000 0.870 139 T HN 0.288 nan 8.240 nan 0.000 0.445 140 F N 1.315 121.093 119.950 -0.286 0.000 2.134 140 F HA 0.178 4.702 4.527 -0.005 0.000 0.299 140 F C 2.231 177.883 175.800 -0.247 0.000 1.097 140 F CA 0.613 58.292 58.000 -0.535 0.000 1.264 140 F CB -1.239 37.499 39.000 -0.437 0.000 1.001 140 F HN 0.377 nan 8.300 nan 0.000 0.479 141 G N 0.550 109.414 108.800 0.107 0.000 2.215 141 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.198 141 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.198 141 G C -0.163 174.807 174.900 0.115 0.000 1.047 141 G CA 0.093 45.248 45.100 0.093 0.000 0.747 141 G HN 0.604 nan 8.290 nan 0.000 0.495 142 Q N -0.767 119.114 119.800 0.134 0.000 2.495 142 Q HA 0.809 5.146 4.340 -0.005 0.000 0.287 142 Q C 0.246 176.207 176.000 -0.065 0.000 1.078 142 Q CA -0.362 55.465 55.803 0.040 0.000 0.793 142 Q CB 1.405 30.251 28.738 0.179 0.000 1.459 142 Q HN 0.732 nan 8.270 nan 0.000 0.422 143 S N 0.032 115.597 115.700 -0.226 0.000 2.655 143 S HA 0.574 5.042 4.470 -0.005 0.000 0.265 143 S C -2.380 171.861 174.600 -0.599 0.000 1.240 143 S CA -1.102 56.924 58.200 -0.289 0.000 0.986 143 S CB 0.127 63.178 63.200 -0.249 0.000 0.985 143 S HN 0.551 nan 8.310 nan 0.000 0.562 144 P HA 0.244 nan 4.420 nan 0.000 0.267 144 P C -0.869 176.067 177.300 -0.607 0.000 1.200 144 P CA 0.036 62.577 63.100 -0.931 0.000 0.772 144 P CB 0.219 31.694 31.700 -0.376 0.000 0.855 145 D N -0.496 119.609 120.400 -0.493 0.000 2.533 145 D HA 0.505 5.142 4.640 -0.005 0.000 0.247 145 D C 0.763 177.045 176.300 -0.030 0.000 1.056 145 D CA -0.825 53.090 54.000 -0.142 0.000 1.054 145 D CB 0.311 41.124 40.800 0.022 0.000 1.400 145 D HN 0.557 nan 8.370 nan 0.000 0.533 146 G N -1.207 107.602 108.800 0.015 0.000 2.168 146 G HA2 -0.331 3.627 3.960 -0.005 0.000 0.263 146 G HA3 -0.331 3.627 3.960 -0.005 0.000 0.263 146 G C 0.910 175.786 174.900 -0.040 0.000 0.977 146 G CA 0.253 45.360 45.100 0.012 0.000 0.659 146 G HN 1.412 nan 8.290 nan 0.000 0.533 147 C N -1.387 117.876 119.300 -0.062 0.000 5.277 147 C HA -0.265 4.192 4.460 -0.005 0.000 0.225 147 C C 2.711 177.641 174.990 -0.099 0.000 1.237 147 C CA 1.636 60.617 59.018 -0.061 0.000 1.297 147 C CB -2.358 25.367 27.740 -0.026 0.000 1.947 147 C HN 2.057 nan 8.230 nan 0.000 0.642 148 S N 1.384 116.964 115.700 -0.199 0.000 2.469 148 S HA -0.138 4.329 4.470 -0.005 0.000 0.238 148 S C 1.591 176.024 174.600 -0.277 0.000 0.998 148 S CA 1.719 59.649 58.200 -0.449 0.000 0.957 148 S CB -0.412 62.246 63.200 -0.903 0.000 0.764 148 S HN 1.356 nan 8.310 nan 0.000 0.514 149 S N 2.342 117.952 115.700 -0.151 0.000 2.447 149 S HA 0.020 4.487 4.470 -0.005 0.000 0.233 149 S C 1.842 176.432 174.600 -0.016 0.000 1.006 149 S CA 0.690 58.847 58.200 -0.071 0.000 0.957 149 S CB -0.863 62.287 63.200 -0.083 0.000 0.773 149 S HN 0.902 nan 8.310 nan 0.000 0.507 150 I N -0.187 120.376 120.570 -0.011 0.000 3.616 150 I HA 0.149 4.316 4.170 -0.005 0.000 0.296 150 I C 2.275 178.431 176.117 0.065 0.000 1.226 150 I CA 0.714 62.028 61.300 0.024 0.000 1.394 150 I CB -0.705 37.302 38.000 0.012 0.000 1.171 150 I HN 0.288 nan 8.210 nan 0.000 0.442 151 T N -0.570 114.031 114.554 0.079 0.000 2.857 151 T HA -0.010 4.338 4.350 -0.005 0.000 0.266 151 T C 1.709 176.584 174.700 0.293 0.000 1.048 151 T CA 0.960 63.152 62.100 0.153 0.000 1.139 151 T CB -0.692 68.266 68.868 0.151 0.000 0.874 151 T HN 0.243 nan 8.240 nan 0.000 0.455 152 F N 2.786 122.747 119.950 0.018 0.000 2.051 152 F HA 0.184 4.708 4.527 -0.005 0.000 0.296 152 F C -0.435 175.371 175.800 0.009 0.000 1.122 152 F CA 0.087 58.096 58.000 0.015 0.000 1.201 152 F CB -2.058 36.964 39.000 0.037 0.000 0.978 152 F HN 0.202 nan 8.300 nan 0.000 0.472 153 P HA -0.184 nan 4.420 nan 0.000 0.217 153 P C 1.447 178.788 177.300 0.069 0.000 1.148 153 P CA 2.009 65.173 63.100 0.106 0.000 0.828 153 P CB -0.104 31.645 31.700 0.082 0.000 0.783 154 K N -0.628 119.817 120.400 0.075 0.000 2.057 154 K HA -0.073 4.244 4.320 -0.005 0.000 0.206 154 K C 2.145 178.762 176.600 0.029 0.000 1.050 154 K CA 1.666 57.981 56.287 0.047 0.000 0.935 154 K CB -0.412 32.117 32.500 0.048 0.000 0.715 154 K HN 0.261 nan 8.250 nan 0.000 0.439 155 M N -0.658 118.958 119.600 0.026 0.000 2.334 155 M HA 0.068 4.545 4.480 -0.005 0.000 0.266 155 M C 1.728 178.008 176.300 -0.034 0.000 1.082 155 M CA 1.373 56.666 55.300 -0.013 0.000 1.141 155 M CB 0.014 32.590 32.600 -0.040 0.000 1.380 155 M HN -0.000 nan 8.290 nan 0.000 0.440 156 M N -0.860 118.723 119.600 -0.029 0.000 2.289 156 M HA 0.616 5.093 4.480 -0.005 0.000 0.335 156 M C 0.365 176.658 176.300 -0.012 0.000 0.961 156 M CA 0.126 55.403 55.300 -0.039 0.000 1.018 156 M CB 0.944 33.495 32.600 -0.081 0.000 1.678 156 M HN 0.281 nan 8.290 nan 0.000 0.589 157 G N 2.572 111.376 108.800 0.007 0.000 2.716 157 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.686 157 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.686 157 G C -0.017 174.900 174.900 0.028 0.000 1.337 157 G CA 0.021 45.130 45.100 0.014 0.000 0.829 157 G HN 0.452 nan 8.290 nan 0.000 0.599 158 K N 0.801 121.219 120.400 0.030 0.000 2.026 158 K HA -0.003 4.314 4.320 -0.005 0.000 0.208 158 K C 2.857 179.481 176.600 0.040 0.000 1.048 158 K CA 2.300 58.611 56.287 0.040 0.000 0.929 158 K CB -0.412 32.106 32.500 0.030 0.000 0.713 158 K HN 1.125 nan 8.250 nan 0.000 0.439 159 A N 1.031 123.866 122.820 0.025 0.000 1.841 159 A HA -0.163 4.154 4.320 -0.005 0.000 0.216 159 A C 2.290 179.887 177.584 0.022 0.000 1.199 159 A CA 2.304 54.354 52.037 0.021 0.000 0.621 159 A CB -1.000 18.008 19.000 0.012 0.000 0.835 159 A HN 0.431 nan 8.150 nan 0.000 0.445 160 S N -0.261 115.446 115.700 0.012 0.000 2.383 160 S HA -0.108 4.359 4.470 -0.005 0.000 0.229 160 S C 2.249 176.858 174.600 0.015 0.000 1.030 160 S CA 1.340 59.541 58.200 0.001 0.000 1.002 160 S CB -0.513 62.675 63.200 -0.020 0.000 0.829 160 S HN 0.819 nan 8.310 nan 0.000 0.467 161 A N 1.865 124.711 122.820 0.044 0.000 1.902 161 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 161 A C 1.852 179.528 177.584 0.153 0.000 1.181 161 A CA 1.650 53.760 52.037 0.122 0.000 0.623 161 A CB -0.786 18.317 19.000 0.172 0.000 0.818 161 A HN 0.621 nan 8.150 nan 0.000 0.443 162 N N -0.507 118.252 118.700 0.098 0.000 2.309 162 N HA -0.118 4.619 4.740 -0.005 0.000 0.182 162 N C 1.488 177.039 175.510 0.068 0.000 1.018 162 N CA 0.792 53.893 53.050 0.084 0.000 0.876 162 N CB -0.054 38.466 38.487 0.056 0.000 0.972 162 N HN 0.352 nan 8.380 nan 0.000 0.434 163 E N 0.623 120.853 120.200 0.050 0.000 2.118 163 E HA -0.177 4.170 4.350 -0.005 0.000 0.195 163 E C 1.741 178.366 176.600 0.041 0.000 0.992 163 E CA 1.119 57.539 56.400 0.032 0.000 0.804 163 E CB -0.033 29.677 29.700 0.015 0.000 0.741 163 E HN 0.537 nan 8.360 nan 0.000 0.458 164 M N -0.513 119.133 119.600 0.076 0.000 2.299 164 M HA -0.002 4.475 4.480 -0.005 0.000 0.264 164 M C 2.378 178.739 176.300 0.103 0.000 1.095 164 M CA 0.721 56.082 55.300 0.102 0.000 1.165 164 M CB -0.114 32.581 32.600 0.158 0.000 1.349 164 M HN 0.030 nan 8.290 nan 0.000 0.446 165 L N -0.096 121.229 121.223 0.170 0.000 2.056 165 L HA -0.184 4.153 4.340 -0.005 0.000 0.207 165 L C 2.205 179.153 176.870 0.130 0.000 1.078 165 L CA 0.775 55.728 54.840 0.188 0.000 0.749 165 L CB -0.446 41.736 42.059 0.206 0.000 0.901 165 L HN 0.293 nan 8.230 nan 0.000 0.433 166 I N -0.487 120.131 120.570 0.080 0.000 2.729 166 I HA 0.044 4.212 4.170 -0.005 0.000 0.256 166 I C 2.469 178.599 176.117 0.022 0.000 1.115 166 I CA 1.078 62.407 61.300 0.049 0.000 1.446 166 I CB -1.433 36.591 38.000 0.040 0.000 1.176 166 I HN 0.045 nan 8.210 nan 0.000 0.446 167 A N 0.221 123.051 122.820 0.017 0.000 2.178 167 A HA 0.377 4.694 4.320 -0.005 0.000 0.211 167 A C 1.816 179.392 177.584 -0.014 0.000 1.157 167 A CA 0.781 52.820 52.037 0.003 0.000 0.780 167 A CB -0.716 18.288 19.000 0.007 0.000 0.828 167 A HN 0.573 nan 8.150 nan 0.000 0.476 168 G N -0.177 108.607 108.800 -0.026 0.000 2.198 168 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.260 168 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.260 168 G C 0.185 175.067 174.900 -0.030 0.000 1.025 168 G CA 0.186 45.251 45.100 -0.060 0.000 0.769 168 G HN 0.480 nan 8.290 nan 0.000 0.507 169 R N 0.160 120.656 120.500 -0.008 0.000 2.590 169 R HA 0.250 4.587 4.340 -0.005 0.000 0.274 169 R C 0.753 177.067 176.300 0.025 0.000 1.061 169 R CA 0.291 56.390 56.100 -0.002 0.000 1.081 169 R CB 0.523 30.823 30.300 0.000 0.000 0.984 169 R HN 0.461 nan 8.270 nan 0.000 0.448 170 K N 2.210 122.614 120.400 0.006 0.000 2.110 170 K HA 0.402 4.719 4.320 -0.005 0.000 0.263 170 K C -0.471 176.175 176.600 0.077 0.000 0.975 170 K CA -0.852 55.470 56.287 0.058 0.000 0.895 170 K CB 0.896 33.330 32.500 -0.109 0.000 1.060 170 K HN 0.031 nan 8.250 nan 0.000 0.448 171 L N 1.782 123.125 121.223 0.200 0.000 2.365 171 L HA 0.262 4.599 4.340 -0.005 0.000 0.273 171 L C 0.444 177.512 176.870 0.330 0.000 1.000 171 L CA -0.378 54.580 54.840 0.197 0.000 0.819 171 L CB 1.587 43.738 42.059 0.154 0.000 1.284 171 L HN 0.827 nan 8.230 nan 0.000 0.418 172 T N -0.569 114.116 114.554 0.219 0.000 2.802 172 T HA 0.357 4.704 4.350 -0.005 0.000 0.305 172 T C 1.387 176.283 174.700 0.328 0.000 1.053 172 T CA 0.060 62.311 62.100 0.251 0.000 1.058 172 T CB 0.759 69.706 68.868 0.131 0.000 0.988 172 T HN 0.648 nan 8.240 nan 0.000 0.539 173 A N 0.983 124.013 122.820 0.349 0.000 1.940 173 A HA -0.101 4.217 4.320 -0.005 0.000 0.219 173 A C 2.491 180.170 177.584 0.158 0.000 1.176 173 A CA 1.806 54.063 52.037 0.368 0.000 0.631 173 A CB -0.871 18.319 19.000 0.316 0.000 0.814 173 A HN 0.960 nan 8.150 nan 0.000 0.446 174 R N -0.099 120.471 120.500 0.117 0.000 2.075 174 R HA -0.147 4.190 4.340 -0.005 0.000 0.232 174 R C 1.920 178.236 176.300 0.028 0.000 1.126 174 R CA 1.765 57.900 56.100 0.058 0.000 0.963 174 R CB -0.293 30.035 30.300 0.047 0.000 0.858 174 R HN 0.668 nan 8.270 nan 0.000 0.435 175 E N 0.071 120.294 120.200 0.038 0.000 2.072 175 E HA -0.144 4.204 4.350 -0.005 0.000 0.191 175 E C 1.972 178.550 176.600 -0.037 0.000 0.985 175 E CA 1.133 57.538 56.400 0.008 0.000 0.801 175 E CB -0.093 29.622 29.700 0.027 0.000 0.750 175 E HN 0.470 nan 8.360 nan 0.000 0.452 176 A N 0.819 123.606 122.820 -0.053 0.000 1.902 176 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 176 A C 2.381 179.850 177.584 -0.193 0.000 1.181 176 A CA 1.277 53.191 52.037 -0.205 0.000 0.623 176 A CB -1.094 17.636 19.000 -0.451 0.000 0.818 176 A HN 0.466 nan 8.150 nan 0.000 0.443 177 C N -0.719 118.512 119.300 -0.115 0.000 2.413 177 C HA 0.015 4.472 4.460 -0.005 0.000 0.276 177 C C 3.203 178.155 174.990 -0.064 0.000 1.236 177 C CA 1.357 60.331 59.018 -0.073 0.000 1.735 177 C CB -1.294 26.435 27.740 -0.018 0.000 2.031 177 C HN 0.675 nan 8.230 nan 0.000 0.474 178 A N -0.487 122.301 122.820 -0.053 0.000 1.972 178 A HA -0.107 4.211 4.320 -0.005 0.000 0.219 178 A C 2.129 179.675 177.584 -0.063 0.000 1.169 178 A CA 1.490 53.499 52.037 -0.047 0.000 0.635 178 A CB -0.380 18.600 19.000 -0.033 0.000 0.810 178 A HN 0.621 nan 8.150 nan 0.000 0.446 179 K N -1.551 118.794 120.400 -0.092 0.000 2.426 179 K HA 0.143 4.461 4.320 -0.005 0.000 0.193 179 K C 1.177 177.694 176.600 -0.139 0.000 1.028 179 K CA 0.776 56.994 56.287 -0.115 0.000 1.047 179 K CB 0.116 32.530 32.500 -0.144 0.000 0.821 179 K HN 0.743 nan 8.250 nan 0.000 0.513 180 G N 1.188 109.909 108.800 -0.132 0.000 2.175 180 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.244 180 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.244 180 G C 0.724 175.525 174.900 -0.166 0.000 0.982 180 G CA 0.345 45.373 45.100 -0.120 0.000 0.641 180 G HN 0.295 nan 8.290 nan 0.000 0.527 181 L N 0.504 121.570 121.223 -0.261 0.000 2.109 181 L HA 0.452 4.789 4.340 -0.005 0.000 0.207 181 L C 1.257 177.930 176.870 -0.330 0.000 1.086 181 L CA 1.408 56.042 54.840 -0.343 0.000 0.760 181 L CB 0.121 41.867 42.059 -0.522 0.000 0.910 181 L HN 0.195 nan 8.230 nan 0.000 0.437 182 V N -0.276 119.458 119.914 -0.300 0.000 2.581 182 V HA 0.305 4.422 4.120 -0.005 0.000 0.303 182 V C 1.031 177.096 176.094 -0.048 0.000 1.041 182 V CA 0.307 62.493 62.300 -0.190 0.000 0.907 182 V CB 1.605 33.309 31.823 -0.200 0.000 0.994 182 V HN 0.375 nan 8.190 nan 0.000 0.442 183 S N 2.383 118.121 115.700 0.063 0.000 2.497 183 S HA 0.220 4.687 4.470 -0.005 0.000 0.218 183 S C 0.369 175.067 174.600 0.162 0.000 1.023 183 S CA -0.084 58.184 58.200 0.114 0.000 0.913 183 S CB 0.293 63.582 63.200 0.148 0.000 0.800 183 S HN 0.726 nan 8.310 nan 0.000 0.505 184 Q N 0.582 120.537 119.800 0.257 0.000 2.309 184 Q HA 0.548 4.885 4.340 -0.005 0.000 0.273 184 Q C -2.188 173.963 176.000 0.253 0.000 1.040 184 Q CA -0.585 55.313 55.803 0.158 0.000 0.834 184 Q CB 2.458 31.201 28.738 0.009 0.000 1.345 184 Q HN 0.182 nan 8.270 nan 0.000 0.414 185 V N 4.452 124.435 119.914 0.116 0.000 2.427 185 V HA 0.518 4.635 4.120 -0.005 0.000 0.286 185 V C -0.656 175.518 176.094 0.133 0.000 1.034 185 V CA -0.236 62.186 62.300 0.203 0.000 0.893 185 V CB 0.933 32.824 31.823 0.113 0.000 0.982 185 V HN 0.625 nan 8.190 nan 0.000 0.452 186 F N 3.848 123.861 119.950 0.105 0.000 2.480 186 F HA 0.573 5.097 4.527 -0.005 0.000 0.329 186 F C 0.316 176.197 175.800 0.135 0.000 1.091 186 F CA -0.930 57.142 58.000 0.121 0.000 0.972 186 F CB 1.547 40.707 39.000 0.267 0.000 1.150 186 F HN 0.231 nan 8.300 nan 0.000 0.467 187 L N 1.659 123.024 121.223 0.236 0.000 2.461 187 L HA 0.090 4.427 4.340 -0.005 0.000 0.272 187 L C 1.569 178.565 176.870 0.210 0.000 1.197 187 L CA -0.075 54.861 54.840 0.160 0.000 0.836 187 L CB 0.668 42.776 42.059 0.082 0.000 1.105 187 L HN 0.785 nan 8.230 nan 0.000 0.477 188 T N 1.546 116.178 114.554 0.129 0.000 2.777 188 T HA -0.107 4.240 4.350 -0.005 0.000 0.266 188 T C 1.680 176.458 174.700 0.131 0.000 1.040 188 T CA 1.647 63.808 62.100 0.102 0.000 1.141 188 T CB -0.225 68.666 68.868 0.038 0.000 0.868 188 T HN 0.853 nan 8.240 nan 0.000 0.444 189 G N 0.305 109.168 108.800 0.105 0.000 2.408 189 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.217 189 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.217 189 G C 1.564 176.528 174.900 0.107 0.000 1.150 189 G CA 1.524 46.677 45.100 0.089 0.000 0.776 189 G HN 0.673 nan 8.290 nan 0.000 0.542 190 T N -2.758 111.875 114.554 0.132 0.000 3.129 190 T HA 0.244 4.592 4.350 -0.005 0.000 0.267 190 T C 1.583 176.378 174.700 0.159 0.000 1.018 190 T CA -0.266 61.904 62.100 0.117 0.000 0.903 190 T CB -0.093 68.821 68.868 0.077 0.000 1.067 190 T HN 0.073 nan 8.240 nan 0.000 0.549 191 F N 4.104 124.099 119.950 0.075 0.000 2.045 191 F HA -0.274 4.250 4.527 -0.005 0.000 0.297 191 F C 2.361 178.165 175.800 0.007 0.000 1.114 191 F CA 2.706 60.744 58.000 0.064 0.000 1.207 191 F CB -0.826 38.189 39.000 0.025 0.000 0.964 191 F HN 0.356 nan 8.300 nan 0.000 0.486 192 T N -0.512 113.984 114.554 -0.096 0.000 2.812 192 T HA -0.207 4.140 4.350 -0.005 0.000 0.264 192 T C 1.880 176.484 174.700 -0.160 0.000 1.042 192 T CA 1.089 63.055 62.100 -0.222 0.000 1.140 192 T CB -1.004 67.874 68.868 0.017 0.000 0.870 192 T HN 0.668 nan 8.240 nan 0.000 0.445 193 Q N 1.052 120.819 119.800 -0.055 0.000 2.096 193 Q HA -0.185 4.152 4.340 -0.005 0.000 0.204 193 Q C 2.135 178.108 176.000 -0.045 0.000 0.982 193 Q CA 1.354 57.139 55.803 -0.028 0.000 0.850 193 Q CB -0.403 28.338 28.738 0.005 0.000 0.901 193 Q HN 0.341 nan 8.270 nan 0.000 0.422 194 E N 0.888 121.063 120.200 -0.042 0.000 2.051 194 E HA -0.102 4.246 4.350 -0.005 0.000 0.192 194 E C 2.305 178.891 176.600 -0.023 0.000 0.991 194 E CA 1.141 57.548 56.400 0.013 0.000 0.799 194 E CB -0.154 29.640 29.700 0.156 0.000 0.748 194 E HN 0.274 nan 8.360 nan 0.000 0.449 195 V N 1.453 121.213 119.914 -0.257 0.000 2.332 195 V HA -0.296 3.821 4.120 -0.005 0.000 0.248 195 V C 2.421 178.464 176.094 -0.085 0.000 1.055 195 V CA 1.618 63.717 62.300 -0.335 0.000 1.038 195 V CB -0.463 30.954 31.823 -0.676 0.000 0.651 195 V HN 0.265 nan 8.190 nan 0.000 0.450 196 M N -0.841 118.701 119.600 -0.096 0.000 2.117 196 M HA -0.092 4.385 4.480 -0.005 0.000 0.262 196 M C 2.176 178.462 176.300 -0.023 0.000 1.065 196 M CA 1.723 57.003 55.300 -0.033 0.000 1.114 196 M CB -1.153 31.457 32.600 0.017 0.000 1.361 196 M HN 0.279 nan 8.290 nan 0.000 0.408 197 I N -0.052 120.503 120.570 -0.026 0.000 2.226 197 I HA -0.330 3.837 4.170 -0.005 0.000 0.245 197 I C 2.571 178.664 176.117 -0.040 0.000 1.100 197 I CA 1.299 62.584 61.300 -0.026 0.000 1.374 197 I CB -0.421 37.561 38.000 -0.030 0.000 1.057 197 I HN 0.415 nan 8.210 nan 0.000 0.413 198 Q N 0.019 119.789 119.800 -0.050 0.000 2.119 198 Q HA -0.190 4.147 4.340 -0.005 0.000 0.201 198 Q C 2.326 178.400 176.000 0.122 0.000 0.972 198 Q CA 1.341 57.120 55.803 -0.039 0.000 0.847 198 Q CB -0.088 28.468 28.738 -0.303 0.000 0.903 198 Q HN 0.441 nan 8.270 nan 0.000 0.433 199 I N 1.189 121.828 120.570 0.114 0.000 2.252 199 I HA -0.241 3.926 4.170 -0.005 0.000 0.245 199 I C 1.900 177.863 176.117 -0.257 0.000 1.102 199 I CA 1.461 62.702 61.300 -0.099 0.000 1.385 199 I CB 0.043 37.790 38.000 -0.422 0.000 1.064 199 I HN -0.001 nan 8.210 nan 0.000 0.414 200 K N 0.280 120.571 120.400 -0.182 0.000 2.057 200 K HA -0.233 4.084 4.320 -0.005 0.000 0.207 200 K C 2.044 178.600 176.600 -0.073 0.000 1.049 200 K CA 1.783 58.047 56.287 -0.038 0.000 0.931 200 K CB -0.307 32.229 32.500 0.060 0.000 0.714 200 K HN 0.558 nan 8.250 nan 0.000 0.440 201 E N 1.473 121.604 120.200 -0.116 0.000 2.106 201 E HA -0.204 4.143 4.350 -0.005 0.000 0.192 201 E C 2.009 178.323 176.600 -0.477 0.000 0.984 201 E CA 0.992 57.249 56.400 -0.238 0.000 0.806 201 E CB -0.338 29.252 29.700 -0.184 0.000 0.750 201 E HN 0.271 nan 8.360 nan 0.000 0.458 202 L N 0.890 121.951 121.223 -0.271 0.000 2.083 202 L HA -0.119 4.218 4.340 -0.005 0.000 0.209 202 L C 2.718 179.520 176.870 -0.114 0.000 1.083 202 L CA 1.207 55.936 54.840 -0.185 0.000 0.752 202 L CB -0.454 41.651 42.059 0.078 0.000 0.899 202 L HN 0.253 nan 8.230 nan 0.000 0.433 203 A N -0.672 122.108 122.820 -0.066 0.000 2.209 203 A HA -0.106 4.212 4.320 -0.005 0.000 0.212 203 A C 2.329 179.925 177.584 0.021 0.000 1.158 203 A CA 1.262 53.327 52.037 0.046 0.000 0.742 203 A CB -0.393 18.712 19.000 0.175 0.000 0.790 203 A HN 0.500 nan 8.150 nan 0.000 0.472 204 S N -1.573 114.064 115.700 -0.105 0.000 2.524 204 S HA 0.162 4.629 4.470 -0.005 0.000 0.216 204 S C 0.347 174.952 174.600 0.008 0.000 0.987 204 S CA -0.387 57.767 58.200 -0.076 0.000 0.909 204 S CB -0.405 62.710 63.200 -0.142 0.000 0.781 204 S HN 0.327 nan 8.310 nan 0.000 0.521 205 Y N 2.786 123.120 120.300 0.056 0.000 2.314 205 Y HA 0.405 4.952 4.550 -0.005 0.000 0.334 205 Y C 0.829 176.755 175.900 0.043 0.000 1.266 205 Y CA -2.034 56.094 58.100 0.046 0.000 1.391 205 Y CB -0.049 38.440 38.460 0.048 0.000 1.306 205 Y HN 0.216 nan 8.280 nan 0.000 0.558 206 N N 0.648 119.476 118.700 0.213 0.000 2.411 206 N HA 0.121 4.858 4.740 -0.005 0.000 0.261 206 N C 0.717 176.289 175.510 0.105 0.000 1.248 206 N CA 0.566 53.687 53.050 0.118 0.000 0.885 206 N CB 0.755 39.286 38.487 0.073 0.000 1.062 206 N HN 0.760 nan 8.380 nan 0.000 0.471 207 A N 4.255 127.125 122.820 0.084 0.000 1.902 207 A HA -0.142 4.176 4.320 -0.005 0.000 0.217 207 A C 2.008 179.622 177.584 0.051 0.000 1.181 207 A CA 1.177 53.256 52.037 0.071 0.000 0.623 207 A CB -0.605 18.429 19.000 0.056 0.000 0.818 207 A HN 0.832 nan 8.150 nan 0.000 0.443 208 I N -0.686 119.907 120.570 0.039 0.000 2.252 208 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 208 I C 2.362 178.492 176.117 0.022 0.000 1.102 208 I CA 0.875 62.190 61.300 0.024 0.000 1.385 208 I CB -0.181 37.830 38.000 0.018 0.000 1.064 208 I HN 0.153 nan 8.210 nan 0.000 0.414 209 V N 1.043 120.971 119.914 0.024 0.000 2.287 209 V HA -0.313 3.805 4.120 -0.005 0.000 0.248 209 V C 2.394 178.499 176.094 0.017 0.000 1.053 209 V CA 1.906 64.213 62.300 0.011 0.000 1.027 209 V CB -0.566 31.255 31.823 -0.003 0.000 0.646 209 V HN 0.358 nan 8.190 nan 0.000 0.447 210 L N -0.331 120.917 121.223 0.042 0.000 2.012 210 L HA -0.196 4.141 4.340 -0.005 0.000 0.210 210 L C 2.750 179.646 176.870 0.045 0.000 1.073 210 L CA 1.912 56.787 54.840 0.057 0.000 0.748 210 L CB -0.669 41.448 42.059 0.098 0.000 0.891 210 L HN 0.362 nan 8.230 nan 0.000 0.431 211 E N 0.046 120.267 120.200 0.035 0.000 2.106 211 E HA -0.194 4.154 4.350 -0.005 0.000 0.192 211 E C 2.036 178.646 176.600 0.016 0.000 0.984 211 E CA 1.009 57.423 56.400 0.022 0.000 0.806 211 E CB 0.155 29.860 29.700 0.008 0.000 0.750 211 E HN 0.409 nan 8.360 nan 0.000 0.458 212 E N 0.342 120.550 120.200 0.013 0.000 2.072 212 E HA -0.144 4.203 4.350 -0.005 0.000 0.191 212 E C 2.266 178.872 176.600 0.009 0.000 0.985 212 E CA 0.635 57.040 56.400 0.008 0.000 0.801 212 E CB -0.793 28.910 29.700 0.005 0.000 0.750 212 E HN 0.281 nan 8.360 nan 0.000 0.452 213 C N 1.439 120.745 119.300 0.010 0.000 2.393 213 C HA -0.181 4.277 4.460 -0.005 0.000 0.276 213 C C 2.819 177.820 174.990 0.019 0.000 1.215 213 C CA 1.582 60.606 59.018 0.010 0.000 1.743 213 C CB -0.725 27.019 27.740 0.007 0.000 2.044 213 C HN 0.417 nan 8.230 nan 0.000 0.464 214 K N 0.304 120.721 120.400 0.028 0.000 2.097 214 K HA -0.099 4.218 4.320 -0.005 0.000 0.206 214 K C 2.059 178.678 176.600 0.031 0.000 1.049 214 K CA 1.674 57.984 56.287 0.037 0.000 0.933 214 K CB -0.354 32.178 32.500 0.053 0.000 0.717 214 K HN 0.500 nan 8.250 nan 0.000 0.442 215 A N 0.974 123.808 122.820 0.022 0.000 1.933 215 A HA -0.098 4.219 4.320 -0.005 0.000 0.218 215 A C 2.060 179.653 177.584 0.015 0.000 1.175 215 A CA 1.264 53.311 52.037 0.016 0.000 0.628 215 A CB -0.487 18.518 19.000 0.008 0.000 0.814 215 A HN 0.328 nan 8.150 nan 0.000 0.444 216 L N -0.917 120.313 121.223 0.013 0.000 2.109 216 L HA -0.094 4.243 4.340 -0.005 0.000 0.207 216 L C 2.465 179.342 176.870 0.013 0.000 1.086 216 L CA 0.653 55.500 54.840 0.010 0.000 0.760 216 L CB -0.352 41.711 42.059 0.007 0.000 0.910 216 L HN 0.227 nan 8.230 nan 0.000 0.437 217 V N 0.582 120.506 119.914 0.017 0.000 2.323 217 V HA -0.237 3.881 4.120 -0.005 0.000 0.244 217 V C 2.604 178.712 176.094 0.022 0.000 1.041 217 V CA 1.965 64.276 62.300 0.019 0.000 1.025 217 V CB -0.727 31.109 31.823 0.021 0.000 0.656 217 V HN 0.570 nan 8.190 nan 0.000 0.451 218 R N 0.080 120.597 120.500 0.028 0.000 2.241 218 R HA -0.184 4.153 4.340 -0.005 0.000 0.224 218 R C 2.213 178.528 176.300 0.025 0.000 1.101 218 R CA 1.643 57.763 56.100 0.032 0.000 0.995 218 R CB -1.505 28.820 30.300 0.042 0.000 0.870 218 R HN 0.526 nan 8.270 nan 0.000 0.463 219 C N 2.560 121.872 119.300 0.020 0.000 2.432 219 C HA -0.057 4.401 4.460 -0.005 0.000 0.277 219 C C 2.346 177.344 174.990 0.014 0.000 1.249 219 C CA 1.348 60.375 59.018 0.015 0.000 1.725 219 C CB -1.028 26.719 27.740 0.012 0.000 2.028 219 C HN 0.796 nan 8.230 nan 0.000 0.477 220 N N 0.373 119.081 118.700 0.013 0.000 2.336 220 N HA 0.012 4.750 4.740 -0.005 0.000 0.189 220 N C 0.994 176.512 175.510 0.013 0.000 1.113 220 N CA 0.597 53.654 53.050 0.012 0.000 0.858 220 N CB -0.592 37.900 38.487 0.009 0.000 0.970 220 N HN 0.599 nan 8.380 nan 0.000 0.471 221 I N -0.374 120.206 120.570 0.017 0.000 4.035 221 I HA 0.188 4.355 4.170 -0.005 0.000 0.321 221 I C 2.106 178.235 176.117 0.020 0.000 1.289 221 I CA 0.098 61.410 61.300 0.019 0.000 1.236 221 I CB 0.129 38.142 38.000 0.022 0.000 1.076 221 I HN -0.079 nan 8.210 nan 0.000 0.418 222 K N 0.383 120.796 120.400 0.021 0.000 2.009 222 K HA -0.237 4.081 4.320 -0.005 0.000 0.210 222 K C 2.085 178.697 176.600 0.020 0.000 1.049 222 K CA 2.093 58.394 56.287 0.024 0.000 0.929 222 K CB -0.253 32.262 32.500 0.025 0.000 0.714 222 K HN 0.297 nan 8.250 nan 0.000 0.440 223 L N 1.884 123.115 121.223 0.015 0.000 2.012 223 L HA -0.188 4.150 4.340 -0.005 0.000 0.210 223 L C 1.795 178.670 176.870 0.009 0.000 1.073 223 L CA 1.846 56.693 54.840 0.011 0.000 0.748 223 L CB -0.422 41.642 42.059 0.008 0.000 0.891 223 L HN 0.240 nan 8.230 nan 0.000 0.431 224 E N -0.479 119.727 120.200 0.009 0.000 2.070 224 E HA -0.271 4.076 4.350 -0.005 0.000 0.197 224 E C 2.268 178.872 176.600 0.007 0.000 1.004 224 E CA 1.805 58.209 56.400 0.007 0.000 0.805 224 E CB -0.369 29.336 29.700 0.009 0.000 0.744 224 E HN 0.525 nan 8.360 nan 0.000 0.451 225 L N 0.759 121.989 121.223 0.012 0.000 2.046 225 L HA -0.227 4.110 4.340 -0.005 0.000 0.208 225 L C 2.385 179.262 176.870 0.011 0.000 1.077 225 L CA 1.354 56.202 54.840 0.013 0.000 0.747 225 L CB -0.370 41.703 42.059 0.024 0.000 0.896 225 L HN 0.152 nan 8.230 nan 0.000 0.432 226 E N -0.363 119.846 120.200 0.014 0.000 2.051 226 E HA -0.261 4.086 4.350 -0.005 0.000 0.192 226 E C 2.270 178.872 176.600 0.004 0.000 0.991 226 E CA 1.184 57.591 56.400 0.013 0.000 0.799 226 E CB -0.062 29.647 29.700 0.014 0.000 0.748 226 E HN 0.494 nan 8.360 nan 0.000 0.449 227 Q N 0.062 119.863 119.800 0.001 0.000 2.084 227 Q HA -0.164 4.173 4.340 -0.005 0.000 0.202 227 Q C 2.210 178.202 176.000 -0.013 0.000 0.978 227 Q CA 1.402 57.202 55.803 -0.005 0.000 0.844 227 Q CB -0.156 28.579 28.738 -0.005 0.000 0.898 227 Q HN 0.253 nan 8.270 nan 0.000 0.426 228 A N 1.201 124.013 122.820 -0.014 0.000 1.898 228 A HA -0.231 4.086 4.320 -0.005 0.000 0.216 228 A C 1.863 179.428 177.584 -0.032 0.000 1.181 228 A CA 1.641 53.663 52.037 -0.025 0.000 0.620 228 A CB -0.673 18.313 19.000 -0.022 0.000 0.819 228 A HN 0.325 nan 8.150 nan 0.000 0.442 229 N N 0.139 118.828 118.700 -0.018 0.000 2.043 229 N HA -0.176 4.561 4.740 -0.005 0.000 0.193 229 N C 1.663 177.161 175.510 -0.019 0.000 1.037 229 N CA 1.936 54.978 53.050 -0.013 0.000 0.851 229 N CB -0.280 38.212 38.487 0.009 0.000 1.027 229 N HN 0.487 nan 8.380 nan 0.000 0.422 230 E N 0.328 120.519 120.200 -0.015 0.000 2.051 230 E HA -0.179 4.168 4.350 -0.005 0.000 0.192 230 E C 2.158 178.736 176.600 -0.036 0.000 0.991 230 E CA 0.652 57.041 56.400 -0.018 0.000 0.799 230 E CB -0.255 29.439 29.700 -0.011 0.000 0.748 230 E HN 0.433 nan 8.360 nan 0.000 0.449 231 R N 0.934 121.410 120.500 -0.041 0.000 2.073 231 R HA -0.149 4.188 4.340 -0.005 0.000 0.234 231 R C 2.241 178.492 176.300 -0.083 0.000 1.134 231 R CA 1.518 57.585 56.100 -0.055 0.000 0.952 231 R CB -0.002 30.269 30.300 -0.049 0.000 0.850 231 R HN 0.188 nan 8.270 nan 0.000 0.433 232 E N -0.409 119.735 120.200 -0.092 0.000 2.049 232 E HA -0.265 4.082 4.350 -0.005 0.000 0.198 232 E C 2.148 178.651 176.600 -0.160 0.000 1.007 232 E CA 1.741 58.059 56.400 -0.136 0.000 0.809 232 E CB -0.159 29.462 29.700 -0.131 0.000 0.749 232 E HN 0.440 nan 8.360 nan 0.000 0.450 233 C N 0.583 119.817 119.300 -0.110 0.000 2.425 233 C HA -0.108 4.349 4.460 -0.005 0.000 0.277 233 C C 2.652 177.573 174.990 -0.115 0.000 1.280 233 C CA 0.925 59.881 59.018 -0.104 0.000 1.744 233 C CB -0.741 26.978 27.740 -0.035 0.000 1.989 233 C HN 0.499 nan 8.230 nan 0.000 0.491 234 E N 1.181 121.326 120.200 -0.091 0.000 2.077 234 E HA -0.155 4.193 4.350 -0.005 0.000 0.193 234 E C 1.937 178.466 176.600 -0.118 0.000 0.989 234 E CA 1.607 57.958 56.400 -0.082 0.000 0.800 234 E CB -0.292 29.373 29.700 -0.058 0.000 0.746 234 E HN 0.382 nan 8.360 nan 0.000 0.452 235 V N 0.701 120.524 119.914 -0.151 0.000 2.358 235 V HA -0.224 3.893 4.120 -0.005 0.000 0.246 235 V C 2.478 178.400 176.094 -0.286 0.000 1.047 235 V CA 1.672 63.862 62.300 -0.184 0.000 1.035 235 V CB -0.498 31.220 31.823 -0.176 0.000 0.658 235 V HN 0.308 nan 8.190 nan 0.000 0.452 236 L N -0.386 120.594 121.223 -0.405 0.000 2.046 236 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 236 L C 2.758 179.303 176.870 -0.542 0.000 1.077 236 L CA 1.780 56.168 54.840 -0.753 0.000 0.747 236 L CB -0.640 40.813 42.059 -1.010 0.000 0.896 236 L HN 0.248 nan 8.230 nan 0.000 0.432 237 R N 0.768 121.130 120.500 -0.230 0.000 2.091 237 R HA -0.238 4.099 4.340 -0.005 0.000 0.238 237 R C 2.352 178.632 176.300 -0.033 0.000 1.136 237 R CA 1.926 58.000 56.100 -0.044 0.000 0.959 237 R CB -0.111 30.181 30.300 -0.013 0.000 0.856 237 R HN 0.280 nan 8.270 nan 0.000 0.437 238 K N 0.470 120.819 120.400 -0.086 0.000 2.001 238 K HA -0.126 4.191 4.320 -0.005 0.000 0.208 238 K C 2.125 178.692 176.600 -0.055 0.000 1.048 238 K CA 1.624 57.876 56.287 -0.059 0.000 0.932 238 K CB -0.154 32.303 32.500 -0.071 0.000 0.715 238 K HN 0.171 nan 8.250 nan 0.000 0.437 239 I N -0.055 120.433 120.570 -0.138 0.000 2.142 239 I HA -0.275 3.892 4.170 -0.005 0.000 0.240 239 I C 1.970 178.114 176.117 0.045 0.000 1.078 239 I CA 1.117 62.347 61.300 -0.117 0.000 1.343 239 I CB -0.380 37.462 38.000 -0.264 0.000 1.046 239 I HN 0.358 nan 8.210 nan 0.000 0.405 240 W N 0.919 122.215 121.300 -0.008 0.000 2.699 240 W HA -0.021 4.636 4.660 -0.005 0.000 0.249 240 W C 2.706 179.229 176.519 0.006 0.000 1.280 240 W CA 1.059 58.404 57.345 -0.000 0.000 1.345 240 W CB -1.190 28.265 29.460 -0.007 0.000 1.128 240 W HN 0.280 nan 8.180 nan 0.000 0.642 241 S N -0.604 115.212 115.700 0.193 0.000 2.575 241 S HA 0.043 4.510 4.470 -0.005 0.000 0.215 241 S C 0.921 175.573 174.600 0.087 0.000 0.966 241 S CA 0.090 58.362 58.200 0.120 0.000 0.911 241 S CB -0.475 62.775 63.200 0.082 0.000 0.780 241 S HN 0.018 nan 8.310 nan 0.000 0.514 242 S N 0.352 116.105 115.700 0.089 0.000 2.617 242 S HA 0.805 5.272 4.470 -0.005 0.000 0.283 242 S C 1.219 175.860 174.600 0.068 0.000 1.189 242 S CA -0.371 57.866 58.200 0.062 0.000 1.036 242 S CB 1.453 64.679 63.200 0.043 0.000 1.014 242 S HN 0.346 nan 8.310 nan 0.000 0.522 243 A N 1.214 124.064 122.820 0.050 0.000 1.908 243 A HA -0.147 4.170 4.320 -0.005 0.000 0.218 243 A C 2.239 179.854 177.584 0.052 0.000 1.181 243 A CA 1.814 53.879 52.037 0.047 0.000 0.627 243 A CB -1.196 17.825 19.000 0.035 0.000 0.818 243 A HN 0.963 nan 8.150 nan 0.000 0.445 244 Q N -0.776 119.053 119.800 0.048 0.000 2.096 244 Q HA -0.139 4.198 4.340 -0.005 0.000 0.204 244 Q C 2.073 178.113 176.000 0.067 0.000 0.982 244 Q CA 1.678 57.509 55.803 0.048 0.000 0.850 244 Q CB -0.495 28.265 28.738 0.035 0.000 0.901 244 Q HN 0.612 nan 8.270 nan 0.000 0.422 245 G N 0.950 109.803 108.800 0.089 0.000 2.402 245 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.216 245 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.216 245 G C 1.344 176.341 174.900 0.162 0.000 1.162 245 G CA 0.747 45.936 45.100 0.147 0.000 0.777 245 G HN 0.316 nan 8.290 nan 0.000 0.539 246 I N 1.028 121.673 120.570 0.125 0.000 2.315 246 I HA -0.077 4.090 4.170 -0.005 0.000 0.248 246 I C 2.387 178.544 176.117 0.067 0.000 1.117 246 I CA 0.986 62.339 61.300 0.087 0.000 1.404 246 I CB -1.237 36.803 38.000 0.068 0.000 1.071 246 I HN 0.284 nan 8.210 nan 0.000 0.419 247 E N 1.017 121.256 120.200 0.064 0.000 2.077 247 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 247 E C 2.373 179.011 176.600 0.064 0.000 0.989 247 E CA 1.647 58.080 56.400 0.055 0.000 0.800 247 E CB 0.165 29.894 29.700 0.048 0.000 0.746 247 E HN 0.330 nan 8.360 nan 0.000 0.452 248 S N 0.301 116.045 115.700 0.073 0.000 2.353 248 S HA -0.228 4.240 4.470 -0.005 0.000 0.222 248 S C 1.924 176.575 174.600 0.085 0.000 1.035 248 S CA 1.500 59.749 58.200 0.082 0.000 1.025 248 S CB -0.295 62.954 63.200 0.083 0.000 0.902 248 S HN 0.341 nan 8.310 nan 0.000 0.440 249 M N 0.888 120.521 119.600 0.055 0.000 2.108 249 M HA -0.089 4.388 4.480 -0.005 0.000 0.261 249 M C 1.936 178.287 176.300 0.084 0.000 1.066 249 M CA 1.437 56.743 55.300 0.010 0.000 1.107 249 M CB -0.219 32.355 32.600 -0.042 0.000 1.356 249 M HN 0.280 nan 8.290 nan 0.000 0.406 250 L N -0.184 121.081 121.223 0.069 0.000 2.046 250 L HA -0.248 4.090 4.340 -0.005 0.000 0.208 250 L C 2.592 179.502 176.870 0.065 0.000 1.077 250 L CA 1.207 56.083 54.840 0.059 0.000 0.747 250 L CB -0.609 41.475 42.059 0.041 0.000 0.896 250 L HN 0.290 nan 8.230 nan 0.000 0.432 251 K N -0.485 119.963 120.400 0.080 0.000 2.020 251 K HA -0.276 4.042 4.320 -0.005 0.000 0.212 251 K C 2.055 178.723 176.600 0.113 0.000 1.050 251 K CA 1.969 58.308 56.287 0.087 0.000 0.929 251 K CB -0.671 31.887 32.500 0.097 0.000 0.714 251 K HN 0.256 nan 8.250 nan 0.000 0.443 252 Y N 1.713 122.035 120.300 0.037 0.000 2.145 252 Y HA -0.222 4.326 4.550 -0.004 0.000 0.286 252 Y C 2.141 178.085 175.900 0.073 0.000 1.145 252 Y CA 1.210 59.349 58.100 0.065 0.000 1.148 252 Y CB -0.382 38.115 38.460 0.061 0.000 0.981 252 Y HN -0.221 nan 8.280 nan 0.000 0.507 253 V N 0.641 120.538 119.914 -0.029 0.000 2.407 253 V HA -0.280 3.838 4.120 -0.005 0.000 0.248 253 V C 1.956 177.993 176.094 -0.095 0.000 1.055 253 V CA 2.402 64.650 62.300 -0.086 0.000 1.049 253 V CB -0.537 31.314 31.823 0.047 0.000 0.662 253 V HN 0.443 nan 8.190 nan 0.000 0.455 254 E N -0.268 119.904 120.200 -0.046 0.000 2.299 254 E HA -0.052 4.296 4.350 -0.005 0.000 0.193 254 E C 1.631 178.206 176.600 -0.041 0.000 0.998 254 E CA 0.519 56.899 56.400 -0.033 0.000 0.851 254 E CB 0.007 29.702 29.700 -0.007 0.000 0.795 254 E HN 0.548 nan 8.360 nan 0.000 0.492 255 N N 1.137 119.805 118.700 -0.053 0.000 2.368 255 N HA -0.023 4.715 4.740 -0.005 0.000 0.178 255 N C 0.091 175.562 175.510 -0.065 0.000 1.076 255 N CA 0.235 53.264 53.050 -0.035 0.000 0.889 255 N CB 0.232 38.725 38.487 0.011 0.000 1.040 255 N HN 0.161 nan 8.380 nan 0.000 0.463 256 K N 2.214 122.508 120.400 -0.175 0.000 2.485 256 K HA 0.008 4.326 4.320 -0.005 0.000 0.277 256 K C 0.994 177.543 176.600 -0.085 0.000 0.990 256 K CA 0.286 56.450 56.287 -0.204 0.000 0.994 256 K CB 0.671 32.831 32.500 -0.568 0.000 0.906 256 K HN -0.013 nan 8.250 nan 0.000 0.488 257 I N -2.271 118.290 120.570 -0.015 0.000 4.433 257 I HA 0.121 4.288 4.170 -0.005 0.000 0.322 257 I C 0.373 176.518 176.117 0.046 0.000 1.284 257 I CA 1.301 62.608 61.300 0.011 0.000 1.269 257 I CB -1.518 36.492 38.000 0.017 0.000 1.219 257 I HN 0.982 nan 8.210 nan 0.000 0.436 258 D N 0.000 120.453 120.400 0.089 0.000 6.856 258 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 258 D CA 0.000 54.090 54.000 0.150 0.000 0.868 258 D CB 0.000 40.884 40.800 0.140 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683