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 2jc4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITTWNVNS LNVRLPQVQN LLADNPPDIL VLQELKLDQD KFPAAALQMM DATA SEQUENCE GWHCVWSGQK TYNGVAIVSR SVPQDVHFGL PALPDDPQRR VIAATVSGVR DATA SEQUENCE VINVYCVNGE ALDSPKFKYK EQWFAALTEF VRDEMTRHGK LVLLGDFNIA DATA SEQUENCE PADADCYDPE KWHEKIHCSS VERQWFQNLL DLGLTDSLRQ VHPEGAFYTW DATA SEQUENCE FDYRGAMFQR KLGLRIDHIL VSPAMAAALK DVRVDLETRA LERPSDHAPV DATA SEQUENCE TAEFDW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.465 176.300 0.274 0.000 1.140 1 M CA 0.000 55.425 55.300 0.208 0.000 0.988 1 M CB 0.000 32.719 32.600 0.199 0.000 1.302 2 K N 5.143 125.675 120.400 0.219 0.000 2.376 2 K HA 0.745 4.035 4.320 -1.716 0.000 0.257 2 K C -1.506 175.225 176.600 0.219 0.000 0.939 2 K CA -0.548 55.855 56.287 0.194 0.000 0.809 2 K CB 2.099 34.676 32.500 0.129 0.000 1.121 2 K HN 0.601 nan 8.250 nan 0.000 0.425 3 I N 2.088 122.805 120.570 0.245 0.000 2.436 3 I HA 0.281 3.421 4.170 -1.716 0.000 0.289 3 I C -0.419 175.807 176.117 0.182 0.000 1.010 3 I CA -0.715 60.724 61.300 0.231 0.000 1.098 3 I CB 2.221 40.395 38.000 0.291 0.000 1.266 3 I HN 0.444 nan 8.210 nan 0.000 0.434 4 T N 3.140 117.785 114.554 0.153 0.000 2.856 4 T HA 0.401 3.721 4.350 -1.716 0.000 0.283 4 T C -0.227 174.571 174.700 0.163 0.000 1.008 4 T CA -0.475 61.703 62.100 0.130 0.000 0.997 4 T CB 1.968 70.885 68.868 0.082 0.000 0.992 4 T HN 0.605 nan 8.240 nan 0.000 0.454 5 T N 2.345 117.009 114.554 0.184 0.000 2.829 5 T HA 0.610 3.930 4.350 -1.716 0.000 0.280 5 T C -2.037 172.844 174.700 0.301 0.000 0.999 5 T CA -0.550 61.681 62.100 0.218 0.000 0.983 5 T CB 0.751 69.749 68.868 0.216 0.000 0.968 5 T HN 0.554 nan 8.240 nan 0.000 0.446 6 W N 5.933 127.260 121.300 0.044 0.000 3.326 6 W HA 0.432 4.069 4.660 -1.705 0.000 0.333 6 W C -1.400 175.102 176.519 -0.028 0.000 1.108 6 W CA -1.304 56.057 57.345 0.026 0.000 1.245 6 W CB 1.017 30.489 29.460 0.020 0.000 1.331 6 W HN 0.589 nan 8.180 nan 0.000 0.464 7 N N 4.156 122.861 118.700 0.007 0.000 2.415 7 N HA 0.136 3.846 4.740 -1.716 0.000 0.246 7 N C 0.664 175.834 175.510 -0.567 0.000 1.078 7 N CA 0.182 53.020 53.050 -0.354 0.000 0.942 7 N CB 1.367 39.448 38.487 -0.676 0.000 1.140 7 N HN 0.395 nan 8.380 nan 0.000 0.501 8 V N 1.245 120.732 119.914 -0.713 0.000 3.541 8 V HA 0.135 3.225 4.120 -1.716 0.000 0.267 8 V C 0.785 176.613 176.094 -0.444 0.000 1.213 8 V CA 0.168 61.914 62.300 -0.924 0.000 1.149 8 V CB -1.253 30.037 31.823 -0.888 0.000 0.822 8 V HN 0.798 nan 8.190 nan 0.000 0.462 9 N N 1.102 119.630 118.700 -0.286 0.000 2.714 9 N HA -0.247 3.464 4.740 -1.716 0.000 0.253 9 N C -0.173 175.270 175.510 -0.113 0.000 1.024 9 N CA 1.189 54.168 53.050 -0.118 0.000 0.726 9 N CB -1.655 36.867 38.487 0.059 0.000 0.908 9 N HN 1.513 nan 8.380 nan 0.000 0.542 10 S N -1.054 114.544 115.700 -0.170 0.000 2.777 10 S HA -0.155 3.285 4.470 -1.716 0.000 0.851 10 S C 0.440 174.921 174.600 -0.198 0.000 0.780 10 S CA 0.078 58.186 58.200 -0.153 0.000 1.556 10 S CB -1.323 61.814 63.200 -0.106 0.000 1.114 10 S HN 0.714 nan 8.310 nan 0.000 0.404 11 L N 5.243 126.345 121.223 -0.201 0.000 2.217 11 L HA 0.139 3.449 4.340 -1.716 0.000 0.211 11 L C 2.113 178.852 176.870 -0.219 0.000 1.107 11 L CA 2.333 57.031 54.840 -0.238 0.000 0.783 11 L CB -0.717 41.191 42.059 -0.251 0.000 0.919 11 L HN 0.817 nan 8.230 nan 0.000 0.442 12 N N -0.323 118.270 118.700 -0.178 0.000 2.069 12 N HA -0.175 3.536 4.740 -1.716 0.000 0.191 12 N C 1.787 177.219 175.510 -0.130 0.000 1.031 12 N CA 1.954 54.914 53.050 -0.150 0.000 0.852 12 N CB -0.170 38.246 38.487 -0.118 0.000 1.018 12 N HN 0.276 nan 8.380 nan 0.000 0.423 13 V N 0.299 120.141 119.914 -0.120 0.000 2.358 13 V HA -0.094 2.996 4.120 -1.716 0.000 0.246 13 V C 2.182 178.216 176.094 -0.100 0.000 1.047 13 V CA 1.399 63.641 62.300 -0.096 0.000 1.035 13 V CB -0.323 31.453 31.823 -0.078 0.000 0.658 13 V HN 0.166 nan 8.190 nan 0.000 0.452 14 R N -0.536 119.876 120.500 -0.147 0.000 2.317 14 R HA 0.216 3.526 4.340 -1.716 0.000 0.208 14 R C 1.607 177.831 176.300 -0.126 0.000 0.914 14 R CA 0.068 56.077 56.100 -0.152 0.000 1.060 14 R CB -0.635 29.462 30.300 -0.339 0.000 1.015 14 R HN 0.399 nan 8.270 nan 0.000 0.498 15 L N 1.227 122.363 121.223 -0.144 0.000 2.021 15 L HA -0.118 3.192 4.340 -1.716 0.000 0.215 15 L C -1.071 175.752 176.870 -0.079 0.000 1.074 15 L CA 2.227 56.983 54.840 -0.141 0.000 0.760 15 L CB -0.897 41.057 42.059 -0.175 0.000 0.889 15 L HN 0.107 nan 8.230 nan 0.000 0.433 16 P HA -0.199 nan 4.420 nan 0.000 0.216 16 P C 1.466 178.774 177.300 0.012 0.000 1.150 16 P CA 1.603 64.689 63.100 -0.024 0.000 0.837 16 P CB -0.102 31.587 31.700 -0.018 0.000 0.786 17 Q N -0.872 118.962 119.800 0.057 0.000 2.119 17 Q HA -0.077 3.233 4.340 -1.716 0.000 0.201 17 Q C 2.124 178.236 176.000 0.186 0.000 0.972 17 Q CA 1.132 57.022 55.803 0.144 0.000 0.847 17 Q CB -0.728 28.183 28.738 0.289 0.000 0.903 17 Q HN 0.111 nan 8.270 nan 0.000 0.433 18 V N 1.374 121.394 119.914 0.176 0.000 2.295 18 V HA -0.281 2.809 4.120 -1.716 0.000 0.246 18 V C 2.353 178.436 176.094 -0.018 0.000 1.049 18 V CA 1.707 64.085 62.300 0.130 0.000 1.024 18 V CB -0.594 31.231 31.823 0.005 0.000 0.648 18 V HN 0.379 nan 8.190 nan 0.000 0.447 19 Q N 0.060 119.834 119.800 -0.043 0.000 2.096 19 Q HA -0.233 3.077 4.340 -1.716 0.000 0.204 19 Q C 2.095 178.078 176.000 -0.028 0.000 0.982 19 Q CA 2.021 57.789 55.803 -0.058 0.000 0.850 19 Q CB -0.621 28.092 28.738 -0.042 0.000 0.901 19 Q HN 0.758 nan 8.270 nan 0.000 0.422 20 N N 0.590 119.287 118.700 -0.004 0.000 2.188 20 N HA -0.102 3.608 4.740 -1.716 0.000 0.184 20 N C 1.952 177.456 175.510 -0.010 0.000 1.018 20 N CA 0.400 53.451 53.050 0.001 0.000 0.858 20 N CB -0.093 38.397 38.487 0.006 0.000 0.989 20 N HN 0.109 nan 8.380 nan 0.000 0.426 21 L N 0.982 122.191 121.223 -0.023 0.000 2.042 21 L HA -0.153 3.158 4.340 -1.716 0.000 0.210 21 L C 1.766 178.598 176.870 -0.064 0.000 1.076 21 L CA 1.256 56.063 54.840 -0.054 0.000 0.749 21 L CB -0.084 41.939 42.059 -0.060 0.000 0.893 21 L HN 0.238 nan 8.230 nan 0.000 0.432 22 L N -0.884 120.267 121.223 -0.119 0.000 2.240 22 L HA -0.065 3.246 4.340 -1.716 0.000 0.211 22 L C 2.610 179.539 176.870 0.098 0.000 1.106 22 L CA 0.699 55.431 54.840 -0.179 0.000 0.793 22 L CB -0.581 41.119 42.059 -0.599 0.000 0.927 22 L HN 0.287 nan 8.230 nan 0.000 0.446 23 A N -0.267 122.596 122.820 0.072 0.000 2.021 23 A HA 0.044 3.335 4.320 -1.716 0.000 0.216 23 A C 0.995 178.635 177.584 0.094 0.000 1.163 23 A CA 1.122 53.226 52.037 0.111 0.000 0.676 23 A CB -0.649 18.394 19.000 0.071 0.000 0.818 23 A HN 0.392 nan 8.150 nan 0.000 0.453 24 D N -0.566 119.872 120.400 0.064 0.000 2.425 24 D HA 0.475 4.085 4.640 -1.716 0.000 0.240 24 D C 0.007 176.339 176.300 0.052 0.000 1.080 24 D CA -0.243 53.788 54.000 0.051 0.000 0.836 24 D CB 0.206 41.023 40.800 0.027 0.000 1.125 24 D HN 0.252 nan 8.370 nan 0.000 0.525 25 N N 1.046 119.785 118.700 0.065 0.000 2.725 25 N HA -0.110 3.601 4.740 -1.716 0.000 0.251 25 N C -2.261 173.300 175.510 0.085 0.000 1.031 25 N CA 0.537 53.626 53.050 0.065 0.000 0.720 25 N CB -0.961 37.550 38.487 0.039 0.000 0.930 25 N HN 0.556 nan 8.380 nan 0.000 0.543 26 P HA 0.263 nan 4.420 nan 0.000 0.272 26 P C -2.449 174.967 177.300 0.194 0.000 1.230 26 P CA -0.794 62.417 63.100 0.185 0.000 0.788 26 P CB 0.178 32.123 31.700 0.409 0.000 0.949 27 P HA 0.163 nan 4.420 nan 0.000 0.277 27 P C 0.201 177.689 177.300 0.313 0.000 1.271 27 P CA -0.146 63.068 63.100 0.189 0.000 0.795 27 P CB 0.986 32.768 31.700 0.135 0.000 1.101 28 D N -0.428 120.129 120.400 0.261 0.000 2.194 28 D HA 0.062 3.673 4.640 -1.716 0.000 0.204 28 D C 0.592 177.095 176.300 0.338 0.000 0.964 28 D CA 1.427 55.593 54.000 0.277 0.000 0.846 28 D CB 0.309 41.220 40.800 0.185 0.000 0.962 28 D HN 0.324 nan 8.370 nan 0.000 0.490 29 I N 1.024 121.757 120.570 0.271 0.000 2.534 29 I HA 0.188 3.328 4.170 -1.716 0.000 0.288 29 I C -1.315 174.914 176.117 0.186 0.000 1.077 29 I CA -0.885 60.560 61.300 0.242 0.000 1.051 29 I CB 2.890 41.000 38.000 0.183 0.000 1.234 29 I HN -0.227 nan 8.210 nan 0.000 0.425 30 L N 8.859 130.172 121.223 0.150 0.000 2.325 30 L HA 0.713 4.023 4.340 -1.716 0.000 0.281 30 L C -0.675 176.273 176.870 0.130 0.000 1.004 30 L CA -0.534 54.368 54.840 0.105 0.000 0.823 30 L CB 1.689 43.750 42.059 0.003 0.000 1.236 30 L HN 0.405 nan 8.230 nan 0.000 0.415 31 V N 4.008 124.009 119.914 0.146 0.000 2.547 31 V HA 0.722 3.812 4.120 -1.716 0.000 0.299 31 V C -0.698 175.480 176.094 0.140 0.000 1.040 31 V CA -0.655 61.729 62.300 0.140 0.000 0.913 31 V CB 1.648 33.550 31.823 0.132 0.000 0.992 31 V HN 0.711 nan 8.190 nan 0.000 0.449 32 L N 3.707 124.996 121.223 0.110 0.000 2.381 32 L HA 0.743 4.053 4.340 -1.716 0.000 0.268 32 L C -0.639 176.238 176.870 0.011 0.000 0.997 32 L CA -0.628 54.245 54.840 0.054 0.000 0.818 32 L CB 2.228 44.311 42.059 0.040 0.000 1.310 32 L HN 0.694 nan 8.230 nan 0.000 0.416 33 Q N 0.530 120.277 119.800 -0.089 0.000 2.399 33 Q HA 0.442 3.752 4.340 -1.716 0.000 0.276 33 Q C -0.984 174.800 176.000 -0.360 0.000 1.098 33 Q CA -0.834 54.859 55.803 -0.183 0.000 0.827 33 Q CB 1.837 30.475 28.738 -0.167 0.000 1.386 33 Q HN 0.456 nan 8.270 nan 0.000 0.443 34 E N 0.867 120.766 120.200 -0.501 0.000 2.287 34 E HA -0.235 3.085 4.350 -1.716 0.000 0.229 34 E C 0.071 176.521 176.600 -0.250 0.000 1.194 34 E CA 0.029 56.149 56.400 -0.467 0.000 0.704 34 E CB -1.378 28.000 29.700 -0.537 0.000 1.216 34 E HN 0.602 nan 8.360 nan 0.000 0.381 35 L N 0.244 121.384 121.223 -0.138 0.000 2.043 35 L HA -0.166 3.145 4.340 -1.716 0.000 0.212 35 L C 1.321 178.143 176.870 -0.079 0.000 1.075 35 L CA 1.789 56.591 54.840 -0.064 0.000 0.752 35 L CB -0.441 41.662 42.059 0.074 0.000 0.891 35 L HN 0.302 nan 8.230 nan 0.000 0.432 36 K N 0.311 120.671 120.400 -0.066 0.000 3.077 36 K HA -0.171 3.120 4.320 -1.716 0.000 0.264 36 K C -0.744 175.822 176.600 -0.056 0.000 1.008 36 K CA 0.417 56.661 56.287 -0.072 0.000 0.740 36 K CB -1.513 30.923 32.500 -0.107 0.000 1.273 36 K HN 0.272 nan 8.250 nan 0.000 0.477 37 L N -0.027 121.194 121.223 -0.003 0.000 2.464 37 L HA 0.284 3.594 4.340 -1.716 0.000 0.266 37 L C 0.030 176.944 176.870 0.073 0.000 0.965 37 L CA -1.150 53.698 54.840 0.013 0.000 0.833 37 L CB 1.876 43.939 42.059 0.006 0.000 1.296 37 L HN -0.011 nan 8.230 nan 0.000 0.405 38 D N 1.042 121.480 120.400 0.063 0.000 2.378 38 D HA -0.057 3.553 4.640 -1.716 0.000 0.238 38 D C 0.825 177.229 176.300 0.173 0.000 1.180 38 D CA 0.314 54.373 54.000 0.097 0.000 0.895 38 D CB 1.186 42.025 40.800 0.065 0.000 1.192 38 D HN 0.524 nan 8.370 nan 0.000 0.438 39 Q N 1.085 121.003 119.800 0.197 0.000 2.062 39 Q HA -0.228 3.083 4.340 -1.716 0.000 0.209 39 Q C 0.978 177.230 176.000 0.420 0.000 0.996 39 Q CA 2.502 58.505 55.803 0.334 0.000 0.859 39 Q CB -0.216 28.610 28.738 0.148 0.000 0.920 39 Q HN 0.660 nan 8.270 nan 0.000 0.415 40 D N -1.447 119.096 120.400 0.237 0.000 2.336 40 D HA -0.078 3.532 4.640 -1.716 0.000 0.229 40 D C 0.545 176.935 176.300 0.149 0.000 1.061 40 D CA 0.416 54.542 54.000 0.210 0.000 0.875 40 D CB 0.084 40.961 40.800 0.128 0.000 0.904 40 D HN 0.190 nan 8.370 nan 0.000 0.525 41 K N -0.204 120.272 120.400 0.127 0.000 2.358 41 K HA 0.091 3.382 4.320 -1.716 0.000 0.200 41 K C 0.156 176.745 176.600 -0.019 0.000 1.030 41 K CA -0.617 55.694 56.287 0.041 0.000 1.097 41 K CB 0.169 32.679 32.500 0.017 0.000 0.862 41 K HN 0.148 nan 8.250 nan 0.000 0.534 42 F N 5.555 125.388 119.950 -0.195 0.000 2.608 42 F HA 0.020 3.513 4.527 -1.723 0.000 0.380 42 F C -1.514 174.042 175.800 -0.406 0.000 1.083 42 F CA -1.869 55.855 58.000 -0.459 0.000 1.266 42 F CB 0.666 38.981 39.000 -1.142 0.000 1.076 42 F HN -0.078 nan 8.300 nan 0.000 0.574 43 P HA 0.098 nan 4.420 nan 0.000 0.226 43 P C 0.096 177.082 177.300 -0.523 0.000 1.783 43 P CA 0.372 63.129 63.100 -0.572 0.000 0.980 43 P CB 0.061 31.452 31.700 -0.514 0.000 1.967 44 A N 2.444 125.091 122.820 -0.288 0.000 1.883 44 A HA -0.123 3.167 4.320 -1.716 0.000 0.217 44 A C 2.314 179.903 177.584 0.008 0.000 1.186 44 A CA 1.926 53.942 52.037 -0.035 0.000 0.624 44 A CB -1.248 17.804 19.000 0.086 0.000 0.822 44 A HN 0.376 nan 8.150 nan 0.000 0.444 45 A N -0.127 122.690 122.820 -0.004 0.000 1.883 45 A HA 0.098 3.389 4.320 -1.716 0.000 0.217 45 A C 2.526 180.104 177.584 -0.009 0.000 1.186 45 A CA 2.339 54.385 52.037 0.014 0.000 0.624 45 A CB -1.121 17.884 19.000 0.009 0.000 0.822 45 A HN 1.176 nan 8.150 nan 0.000 0.444 46 A N -0.619 122.162 122.820 -0.064 0.000 1.940 46 A HA -0.039 3.251 4.320 -1.716 0.000 0.219 46 A C 2.152 179.718 177.584 -0.030 0.000 1.176 46 A CA 1.655 53.653 52.037 -0.064 0.000 0.631 46 A CB -0.480 18.449 19.000 -0.119 0.000 0.814 46 A HN 0.497 nan 8.150 nan 0.000 0.446 47 L N -1.740 119.465 121.223 -0.031 0.000 2.168 47 L HA -0.089 3.222 4.340 -1.716 0.000 0.203 47 L C 2.757 179.732 176.870 0.175 0.000 1.078 47 L CA 0.815 55.686 54.840 0.053 0.000 0.780 47 L CB -0.605 41.468 42.059 0.024 0.000 0.939 47 L HN 0.384 nan 8.230 nan 0.000 0.451 48 Q N -0.011 119.870 119.800 0.136 0.000 2.135 48 Q HA -0.199 3.112 4.340 -1.716 0.000 0.204 48 Q C 2.175 178.219 176.000 0.073 0.000 0.981 48 Q CA 1.552 57.425 55.803 0.116 0.000 0.856 48 Q CB -0.172 28.638 28.738 0.121 0.000 0.902 48 Q HN 0.505 nan 8.270 nan 0.000 0.425 49 M N -0.500 119.140 119.600 0.067 0.000 2.549 49 M HA -0.038 3.412 4.480 -1.716 0.000 0.260 49 M C 1.054 177.392 176.300 0.064 0.000 1.076 49 M CA 0.640 55.969 55.300 0.048 0.000 1.090 49 M CB 0.263 32.883 32.600 0.034 0.000 1.418 49 M HN 0.207 nan 8.290 nan 0.000 0.486 50 M N -0.926 118.750 119.600 0.126 0.000 2.431 50 M HA 0.264 3.714 4.480 -1.716 0.000 0.237 50 M C 1.146 177.530 176.300 0.140 0.000 1.130 50 M CA 0.425 55.836 55.300 0.184 0.000 1.002 50 M CB -0.197 32.570 32.600 0.279 0.000 1.524 50 M HN 0.438 nan 8.290 nan 0.000 0.482 51 G N 0.135 108.944 108.800 0.013 0.000 2.141 51 G HA2 -0.213 2.718 3.960 -1.716 0.000 0.231 51 G HA3 -0.213 2.718 3.960 -1.716 0.000 0.231 51 G C -0.748 173.876 174.900 -0.461 0.000 0.984 51 G CA -0.492 44.470 45.100 -0.230 0.000 0.660 51 G HN 0.470 nan 8.290 nan 0.000 0.525 52 W N 1.477 122.710 121.300 -0.111 0.000 2.433 52 W HA 0.691 4.323 4.660 -1.714 0.000 0.315 52 W C 0.636 177.085 176.519 -0.116 0.000 1.087 52 W CA -0.859 56.438 57.345 -0.080 0.000 1.205 52 W CB 0.698 30.174 29.460 0.026 0.000 1.288 52 W HN 0.093 nan 8.180 nan 0.000 0.504 53 H N 2.333 121.577 119.070 0.290 0.000 2.610 53 H HA 0.341 3.867 4.556 -1.717 0.000 0.336 53 H C -0.440 175.077 175.328 0.315 0.000 1.087 53 H CA -0.212 55.986 56.048 0.251 0.000 1.405 53 H CB 1.056 30.916 29.762 0.164 0.000 1.460 53 H HN 0.292 nan 8.280 nan 0.000 0.538 54 C N 3.517 123.088 119.300 0.451 0.000 2.441 54 C HA 0.474 3.904 4.460 -1.716 0.000 0.318 54 C C 0.157 175.420 174.990 0.455 0.000 1.222 54 C CA -0.913 58.379 59.018 0.457 0.000 1.474 54 C CB 0.908 28.971 27.740 0.537 0.000 2.125 54 C HN 0.697 nan 8.230 nan 0.000 0.479 55 V N 0.860 120.965 119.914 0.318 0.000 2.823 55 V HA 1.037 4.127 4.120 -1.716 0.000 0.312 55 V C -1.044 175.157 176.094 0.179 0.000 1.072 55 V CA -0.487 61.901 62.300 0.148 0.000 0.937 55 V CB 1.533 33.354 31.823 -0.004 0.000 1.013 55 V HN 1.181 nan 8.190 nan 0.000 0.430 56 W N 1.431 122.639 121.300 -0.153 0.000 3.005 56 W HA 0.837 4.464 4.660 -1.723 0.000 0.343 56 W C -1.190 175.360 176.519 0.052 0.000 1.243 56 W CA -0.659 56.562 57.345 -0.208 0.000 1.186 56 W CB 1.238 30.234 29.460 -0.773 0.000 1.453 56 W HN 0.803 nan 8.180 nan 0.000 0.575 57 S N 1.150 116.998 115.700 0.247 0.000 2.737 57 S HA 0.669 4.109 4.470 -1.716 0.000 0.269 57 S C -0.698 174.031 174.600 0.215 0.000 1.150 57 S CA 0.059 58.366 58.200 0.178 0.000 1.077 57 S CB 0.036 63.408 63.200 0.287 0.000 1.075 57 S HN 1.281 nan 8.310 nan 0.000 0.476 58 G N 2.592 111.528 108.800 0.225 0.000 2.537 58 G HA2 0.752 3.682 3.960 -1.716 0.000 0.308 58 G HA3 0.752 3.682 3.960 -1.716 0.000 0.308 58 G C -1.265 173.716 174.900 0.135 0.000 1.237 58 G CA -0.771 44.457 45.100 0.213 0.000 0.968 58 G HN 0.788 nan 8.290 nan 0.000 0.481 59 Q N -0.691 119.182 119.800 0.121 0.000 2.511 59 Q HA 0.604 3.914 4.340 -1.716 0.000 0.289 59 Q C -0.958 175.092 176.000 0.083 0.000 1.021 59 Q CA -1.196 54.666 55.803 0.099 0.000 0.785 59 Q CB 1.839 30.645 28.738 0.114 0.000 1.472 59 Q HN 0.291 nan 8.270 nan 0.000 0.411 60 K N 0.615 121.054 120.400 0.065 0.000 2.489 60 K HA 0.087 3.377 4.320 -1.716 0.000 0.278 60 K C -0.106 176.467 176.600 -0.045 0.000 1.000 60 K CA 1.927 58.222 56.287 0.015 0.000 1.012 60 K CB -0.123 32.386 32.500 0.015 0.000 0.903 60 K HN 0.852 nan 8.250 nan 0.000 0.485 61 T N 0.862 115.316 114.554 -0.167 0.000 12.057 61 T HA -0.290 3.030 4.350 -1.716 0.000 0.412 61 T C -0.177 174.221 174.700 -0.503 0.000 1.495 61 T CA 2.022 63.857 62.100 -0.442 0.000 2.454 61 T CB -1.512 66.870 68.868 -0.809 0.000 2.808 61 T HN 0.576 nan 8.240 nan 0.000 0.847 62 Y N 2.002 122.317 120.300 0.026 0.000 2.549 62 Y HA 0.615 5.182 4.550 0.029 0.000 0.339 62 Y C 1.076 176.999 175.900 0.038 0.000 1.053 62 Y CA -0.941 57.182 58.100 0.039 0.000 1.105 62 Y CB 0.899 39.397 38.460 0.062 0.000 1.258 62 Y HN 0.223 nan 8.280 nan 0.000 0.478 63 N N 0.085 118.911 118.700 0.211 0.000 1.243 63 N HA -0.184 3.526 4.740 -1.716 0.000 0.121 63 N C -0.063 175.472 175.510 0.042 0.000 0.850 63 N CA 1.425 54.579 53.050 0.173 0.000 0.883 63 N CB -1.369 37.294 38.487 0.293 0.000 1.027 63 N HN 1.582 nan 8.380 nan 0.000 0.616 64 G N -0.905 107.962 108.800 0.113 0.000 3.190 64 G HA2 0.376 3.306 3.960 -1.716 0.000 0.686 64 G HA3 0.376 3.306 3.960 -1.716 0.000 0.686 64 G C -0.518 174.432 174.900 0.083 0.000 1.033 64 G CA 0.038 45.202 45.100 0.106 0.000 0.797 64 G HN 1.552 nan 8.290 nan 0.000 0.567 65 V N -0.347 119.649 119.914 0.138 0.000 2.925 65 V HA 1.063 4.154 4.120 -1.716 0.000 0.311 65 V C 0.299 176.487 176.094 0.156 0.000 1.104 65 V CA -0.283 62.092 62.300 0.126 0.000 0.954 65 V CB 1.580 33.483 31.823 0.133 0.000 1.022 65 V HN 2.711 nan 8.190 nan 0.000 0.427 66 A N 3.807 126.715 122.820 0.147 0.000 2.556 66 A HA 0.959 4.250 4.320 -1.716 0.000 0.294 66 A C -1.179 176.494 177.584 0.149 0.000 1.091 66 A CA -0.749 51.387 52.037 0.165 0.000 0.704 66 A CB 1.813 20.952 19.000 0.232 0.000 1.300 66 A HN 0.965 nan 8.150 nan 0.000 0.406 67 I N 1.261 121.921 120.570 0.150 0.000 2.436 67 I HA 0.505 3.645 4.170 -1.716 0.000 0.289 67 I C -1.044 175.198 176.117 0.209 0.000 1.010 67 I CA -0.867 60.524 61.300 0.150 0.000 1.098 67 I CB 2.062 40.124 38.000 0.103 0.000 1.266 67 I HN 0.313 nan 8.210 nan 0.000 0.434 68 V N 4.986 125.032 119.914 0.220 0.000 2.531 68 V HA 0.684 3.774 4.120 -1.716 0.000 0.301 68 V C -0.365 175.956 176.094 0.378 0.000 1.034 68 V CA -0.381 62.089 62.300 0.284 0.000 0.865 68 V CB 1.804 33.729 31.823 0.169 0.000 0.995 68 V HN 0.887 nan 8.190 nan 0.000 0.424 69 S N 3.924 119.947 115.700 0.538 0.000 2.550 69 S HA 0.551 3.991 4.470 -1.716 0.000 0.270 69 S C 0.109 174.979 174.600 0.449 0.000 1.145 69 S CA -1.013 57.516 58.200 0.548 0.000 0.852 69 S CB 2.261 65.648 63.200 0.312 0.000 1.119 69 S HN 0.521 nan 8.310 nan 0.000 0.465 70 R N 0.468 121.051 120.500 0.138 0.000 2.193 70 R HA 0.181 3.491 4.340 -1.716 0.000 0.213 70 R C 0.215 176.584 176.300 0.115 0.000 1.055 70 R CA 0.477 56.469 56.100 -0.179 0.000 0.995 70 R CB -0.094 29.874 30.300 -0.553 0.000 0.893 70 R HN 0.643 nan 8.270 nan 0.000 0.459 71 S N 0.649 116.428 115.700 0.133 0.000 2.584 71 S HA 0.146 3.586 4.470 -1.716 0.000 0.273 71 S C 0.034 174.669 174.600 0.060 0.000 1.311 71 S CA -0.561 57.696 58.200 0.095 0.000 1.034 71 S CB 2.020 65.251 63.200 0.051 0.000 0.939 71 S HN -0.108 nan 8.310 nan 0.000 0.513 72 V N 5.441 125.254 119.914 -0.168 0.000 2.485 72 V HA 0.147 3.237 4.120 -1.716 0.000 0.287 72 V C -2.103 173.929 176.094 -0.102 0.000 1.022 72 V CA -1.331 60.765 62.300 -0.339 0.000 1.067 72 V CB -0.143 31.425 31.823 -0.425 0.000 0.967 72 V HN 0.658 nan 8.190 nan 0.000 0.479 73 P HA 0.235 nan 4.420 nan 0.000 0.276 73 P C -0.578 176.702 177.300 -0.035 0.000 1.235 73 P CA -0.225 62.869 63.100 -0.009 0.000 0.772 73 P CB 0.539 32.253 31.700 0.023 0.000 0.871 74 Q N 1.529 121.310 119.800 -0.032 0.000 2.248 74 Q HA 0.231 3.542 4.340 -1.716 0.000 0.263 74 Q C 0.143 176.129 176.000 -0.022 0.000 1.007 74 Q CA -0.440 55.347 55.803 -0.026 0.000 0.877 74 Q CB 0.717 29.445 28.738 -0.016 0.000 1.315 74 Q HN 0.468 nan 8.270 nan 0.000 0.454 75 D N -0.039 120.357 120.400 -0.007 0.000 2.772 75 D HA -0.148 3.463 4.640 -1.716 0.000 0.233 75 D C -0.936 175.362 176.300 -0.003 0.000 1.143 75 D CA 0.335 54.343 54.000 0.013 0.000 0.700 75 D CB -0.891 39.929 40.800 0.034 0.000 1.076 75 D HN 0.272 nan 8.370 nan 0.000 0.430 76 V N 1.821 121.706 119.914 -0.049 0.000 2.673 76 V HA 0.089 3.179 4.120 -1.716 0.000 0.303 76 V C 0.753 176.736 176.094 -0.184 0.000 1.046 76 V CA 0.443 62.643 62.300 -0.167 0.000 1.126 76 V CB 1.175 32.862 31.823 -0.226 0.000 0.934 76 V HN 0.344 nan 8.190 nan 0.000 0.487 77 H N 4.632 123.467 119.070 -0.392 0.000 2.679 77 H HA 0.506 4.033 4.556 -1.716 0.000 0.360 77 H C -1.739 173.280 175.328 -0.515 0.000 1.105 77 H CA -0.741 55.141 56.048 -0.277 0.000 1.196 77 H CB 1.622 31.371 29.762 -0.022 0.000 1.636 77 H HN 0.476 nan 8.280 nan 0.000 0.531 78 F N 2.163 121.748 119.950 -0.607 0.000 2.482 78 F HA 0.463 3.959 4.527 -1.718 0.000 0.331 78 F C 1.099 176.607 175.800 -0.487 0.000 1.115 78 F CA 0.714 58.482 58.000 -0.387 0.000 0.955 78 F CB 1.889 40.721 39.000 -0.281 0.000 1.136 78 F HN 0.922 nan 8.300 nan 0.000 0.452 79 G N 2.197 110.926 108.800 -0.119 0.000 2.642 79 G HA2 -0.188 2.742 3.960 -1.716 0.000 0.231 79 G HA3 -0.188 2.742 3.960 -1.716 0.000 0.231 79 G C -1.602 173.099 174.900 -0.331 0.000 1.338 79 G CA -0.930 44.080 45.100 -0.150 0.000 0.883 79 G HN 0.698 nan 8.290 nan 0.000 0.570 80 L N 0.691 121.743 121.223 -0.285 0.000 2.376 80 L HA 0.390 3.700 4.340 -1.716 0.000 0.275 80 L C -1.627 175.131 176.870 -0.187 0.000 0.987 80 L CA -1.885 52.734 54.840 -0.370 0.000 0.828 80 L CB 2.571 44.384 42.059 -0.410 0.000 1.249 80 L HN 0.343 nan 8.230 nan 0.000 0.409 81 P HA -0.174 nan 4.420 nan 0.000 0.218 81 P C 1.191 178.470 177.300 -0.035 0.000 1.148 81 P CA 1.071 64.160 63.100 -0.019 0.000 0.822 81 P CB 0.356 32.091 31.700 0.058 0.000 0.784 82 A N -1.998 120.787 122.820 -0.059 0.000 2.208 82 A HA 0.066 3.356 4.320 -1.716 0.000 0.209 82 A C 1.184 178.726 177.584 -0.070 0.000 1.161 82 A CA 0.674 52.675 52.037 -0.059 0.000 0.782 82 A CB -0.655 18.304 19.000 -0.067 0.000 0.816 82 A HN 0.178 nan 8.150 nan 0.000 0.477 83 L N 0.184 121.355 121.223 -0.088 0.000 2.725 83 L HA 0.341 3.651 4.340 -1.716 0.000 0.270 83 L C -1.973 174.875 176.870 -0.037 0.000 1.422 83 L CA -1.114 53.694 54.840 -0.053 0.000 0.770 83 L CB 1.561 43.582 42.059 -0.063 0.000 1.081 83 L HN -0.019 nan 8.230 nan 0.000 0.527 84 P HA -0.021 nan 4.420 nan 0.000 0.226 84 P C -0.098 177.186 177.300 -0.027 0.000 1.153 84 P CA 0.967 64.045 63.100 -0.037 0.000 0.777 84 P CB 0.430 32.112 31.700 -0.029 0.000 0.794 85 D N -0.386 120.005 120.400 -0.015 0.000 2.501 85 D HA 0.045 3.655 4.640 -1.716 0.000 0.226 85 D C -0.010 176.289 176.300 -0.003 0.000 1.198 85 D CA -0.100 53.891 54.000 -0.014 0.000 0.830 85 D CB 0.110 40.900 40.800 -0.017 0.000 1.014 85 D HN 0.119 nan 8.370 nan 0.000 0.496 86 D N 2.328 122.742 120.400 0.023 0.000 2.371 86 D HA 0.037 3.647 4.640 -1.716 0.000 0.256 86 D C -1.062 175.262 176.300 0.040 0.000 1.193 86 D CA -1.461 52.572 54.000 0.054 0.000 0.881 86 D CB 1.602 42.503 40.800 0.168 0.000 1.143 86 D HN -0.012 nan 8.370 nan 0.000 0.473 87 P HA -0.050 nan 4.420 nan 0.000 0.236 87 P C -0.140 177.186 177.300 0.044 0.000 1.177 87 P CA 0.298 63.405 63.100 0.011 0.000 0.773 87 P CB 0.367 32.061 31.700 -0.010 0.000 0.878 88 Q N 1.145 120.987 119.800 0.070 0.000 2.297 88 Q HA 0.145 3.455 4.340 -1.716 0.000 0.267 88 Q C 0.023 176.111 176.000 0.147 0.000 1.006 88 Q CA -0.224 55.644 55.803 0.108 0.000 0.896 88 Q CB 0.617 29.429 28.738 0.123 0.000 1.186 88 Q HN -0.015 nan 8.270 nan 0.000 0.392 89 R N 3.086 123.675 120.500 0.148 0.000 2.308 89 R HA 0.144 3.455 4.340 -1.716 0.000 0.325 89 R C 0.485 176.902 176.300 0.195 0.000 1.161 89 R CA 0.185 56.379 56.100 0.157 0.000 1.022 89 R CB -0.012 30.372 30.300 0.141 0.000 1.091 89 R HN 0.642 nan 8.270 nan 0.000 0.497 90 R N -0.028 120.597 120.500 0.209 0.000 2.556 90 R HA 0.243 3.553 4.340 -1.716 0.000 0.276 90 R C -0.267 176.177 176.300 0.239 0.000 0.931 90 R CA 0.091 56.328 56.100 0.227 0.000 1.061 90 R CB 1.231 31.645 30.300 0.190 0.000 1.432 90 R HN 0.074 nan 8.270 nan 0.000 0.547 91 V N 1.954 121.977 119.914 0.183 0.000 2.569 91 V HA 0.466 3.556 4.120 -1.716 0.000 0.301 91 V C -0.926 175.197 176.094 0.047 0.000 1.044 91 V CA -0.777 61.583 62.300 0.099 0.000 0.874 91 V CB 2.452 34.269 31.823 -0.011 0.000 1.002 91 V HN 0.090 nan 8.190 nan 0.000 0.424 92 I N 3.487 124.075 120.570 0.030 0.000 2.619 92 I HA 0.910 4.051 4.170 -1.716 0.000 0.292 92 I C -0.424 175.674 176.117 -0.032 0.000 1.100 92 I CA -0.426 60.828 61.300 -0.077 0.000 1.043 92 I CB 1.991 39.940 38.000 -0.085 0.000 1.239 92 I HN 0.773 nan 8.210 nan 0.000 0.420 93 A N 5.458 128.242 122.820 -0.060 0.000 2.454 93 A HA 1.028 4.318 4.320 -1.716 0.000 0.302 93 A C -1.315 176.228 177.584 -0.070 0.000 1.079 93 A CA -0.146 51.896 52.037 0.009 0.000 0.731 93 A CB 1.855 20.950 19.000 0.158 0.000 1.299 93 A HN 1.165 nan 8.150 nan 0.000 0.413 94 A N 0.000 122.780 122.820 -0.067 0.000 2.608 94 A HA 0.752 4.042 4.320 -1.716 0.000 0.292 94 A C -0.628 176.902 177.584 -0.091 0.000 1.066 94 A CA -0.374 51.617 52.037 -0.077 0.000 0.676 94 A CB 0.750 19.710 19.000 -0.067 0.000 1.277 94 A HN 1.004 nan 8.150 nan 0.000 0.413 95 T N 1.401 115.906 114.554 -0.082 0.000 2.743 95 T HA 0.555 3.876 4.350 -1.716 0.000 0.292 95 T C -0.652 174.025 174.700 -0.038 0.000 0.972 95 T CA -0.237 61.812 62.100 -0.085 0.000 0.967 95 T CB 0.690 69.525 68.868 -0.054 0.000 0.926 95 T HN 0.761 nan 8.240 nan 0.000 0.459 96 V N 2.938 122.835 119.914 -0.029 0.000 2.443 96 V HA 0.349 3.439 4.120 -1.716 0.000 0.293 96 V C 0.508 176.603 176.094 0.002 0.000 1.021 96 V CA -0.922 61.380 62.300 0.003 0.000 0.848 96 V CB 1.402 33.246 31.823 0.035 0.000 0.998 96 V HN 1.058 nan 8.190 nan 0.000 0.424 97 S N 3.862 119.565 115.700 0.005 0.000 3.614 97 S HA -0.212 3.228 4.470 -1.716 0.000 0.360 97 S C 1.518 176.113 174.600 -0.008 0.000 1.023 97 S CA 1.471 59.673 58.200 0.003 0.000 1.114 97 S CB -1.241 61.968 63.200 0.015 0.000 0.907 97 S HN 2.268 nan 8.310 nan 0.000 0.470 98 G N -1.843 106.952 108.800 -0.009 0.000 2.189 98 G HA2 -0.308 2.622 3.960 -1.716 0.000 0.267 98 G HA3 -0.308 2.622 3.960 -1.716 0.000 0.267 98 G C 0.114 175.002 174.900 -0.021 0.000 0.975 98 G CA 0.205 45.302 45.100 -0.005 0.000 0.644 98 G HN 1.233 nan 8.290 nan 0.000 0.537 99 V N 0.651 120.536 119.914 -0.048 0.000 2.435 99 V HA 0.628 3.718 4.120 -1.716 0.000 0.290 99 V C 0.710 176.731 176.094 -0.122 0.000 1.030 99 V CA -1.046 61.202 62.300 -0.086 0.000 0.881 99 V CB 1.641 33.399 31.823 -0.107 0.000 0.983 99 V HN 0.376 nan 8.190 nan 0.000 0.445 100 R N 3.935 124.317 120.500 -0.198 0.000 2.267 100 R HA 0.435 3.745 4.340 -1.716 0.000 0.319 100 R C -1.044 175.145 176.300 -0.183 0.000 1.067 100 R CA 0.026 55.924 56.100 -0.337 0.000 0.936 100 R CB 0.669 30.553 30.300 -0.693 0.000 1.006 100 R HN 0.505 nan 8.270 nan 0.000 0.452 101 V N 7.461 127.302 119.914 -0.121 0.000 2.357 101 V HA 0.401 3.491 4.120 -1.716 0.000 0.284 101 V C 0.062 176.148 176.094 -0.014 0.000 1.018 101 V CA -0.609 61.669 62.300 -0.036 0.000 0.841 101 V CB 1.371 33.197 31.823 0.005 0.000 0.991 101 V HN 0.663 nan 8.190 nan 0.000 0.437 102 I N 4.712 125.295 120.570 0.022 0.000 2.354 102 I HA 0.383 3.523 4.170 -1.716 0.000 0.286 102 I C -0.154 176.018 176.117 0.091 0.000 1.007 102 I CA -0.378 60.966 61.300 0.074 0.000 1.167 102 I CB 1.426 39.481 38.000 0.092 0.000 1.320 102 I HN 0.521 nan 8.210 nan 0.000 0.458 103 N N 6.894 125.643 118.700 0.082 0.000 2.426 103 N HA 0.524 4.234 4.740 -1.716 0.000 0.275 103 N C -1.016 174.533 175.510 0.066 0.000 1.019 103 N CA -0.431 52.665 53.050 0.078 0.000 0.941 103 N CB 1.551 40.087 38.487 0.082 0.000 1.123 103 N HN 0.386 nan 8.380 nan 0.000 0.486 104 V N 1.695 121.617 119.914 0.014 0.000 2.656 104 V HA 0.551 3.641 4.120 -1.716 0.000 0.307 104 V C -1.215 174.882 176.094 0.005 0.000 1.051 104 V CA -1.017 61.286 62.300 0.006 0.000 0.893 104 V CB 1.235 32.995 31.823 -0.104 0.000 0.999 104 V HN 0.622 nan 8.190 nan 0.000 0.426 105 Y N 4.415 124.659 120.300 -0.094 0.000 2.721 105 Y HA 0.674 4.185 4.550 -1.732 0.000 0.328 105 Y C 0.116 175.811 175.900 -0.342 0.000 1.003 105 Y CA -1.440 56.556 58.100 -0.174 0.000 1.275 105 Y CB 0.253 38.643 38.460 -0.117 0.000 1.097 105 Y HN 0.935 nan 8.280 nan 0.000 0.514 106 C N 4.243 123.097 119.300 -0.743 0.000 2.595 106 C HA 0.373 3.803 4.460 -1.716 0.000 0.384 106 C C 0.429 174.736 174.990 -1.138 0.000 1.289 106 C CA -1.053 57.323 59.018 -1.069 0.000 2.372 106 C CB 0.470 27.974 27.740 -0.392 0.000 2.593 106 C HN 0.609 nan 8.230 nan 0.000 0.639 107 V N 4.498 123.649 119.914 -1.271 0.000 2.557 107 V HA -0.048 3.042 4.120 -1.716 0.000 0.301 107 V C 1.575 177.492 176.094 -0.295 0.000 1.026 107 V CA 0.502 62.319 62.300 -0.806 0.000 1.137 107 V CB -0.342 30.946 31.823 -0.891 0.000 0.917 107 V HN 0.952 nan 8.190 nan 0.000 0.484 108 N N 3.788 122.368 118.700 -0.200 0.000 2.025 108 N HA -0.142 3.568 4.740 -1.716 0.000 0.194 108 N C 1.578 177.149 175.510 0.102 0.000 1.044 108 N CA 2.330 55.404 53.050 0.041 0.000 0.851 108 N CB 0.031 38.572 38.487 0.090 0.000 1.036 108 N HN 1.042 nan 8.380 nan 0.000 0.422 109 G N 0.428 109.285 108.800 0.095 0.000 2.284 109 G HA2 -0.316 2.614 3.960 -1.716 0.000 0.216 109 G HA3 -0.316 2.614 3.960 -1.716 0.000 0.216 109 G C 0.433 175.459 174.900 0.210 0.000 1.009 109 G CA 1.347 46.580 45.100 0.222 0.000 0.625 109 G HN 0.629 nan 8.290 nan 0.000 0.501 110 E N -1.796 118.463 120.200 0.098 0.000 4.308 110 E HA -0.175 3.145 4.350 -1.716 0.000 0.178 110 E C 0.637 177.236 176.600 -0.001 0.000 1.202 110 E CA 2.376 58.809 56.400 0.055 0.000 2.440 110 E CB -1.466 28.279 29.700 0.076 0.000 1.767 110 E HN 2.409 nan 8.360 nan 0.000 0.455 111 A N -1.302 121.515 122.820 -0.006 0.000 2.605 111 A HA 0.546 3.837 4.320 -1.716 0.000 0.294 111 A C -0.026 177.406 177.584 -0.253 0.000 1.062 111 A CA -0.077 51.891 52.037 -0.115 0.000 0.682 111 A CB 0.847 19.801 19.000 -0.077 0.000 1.278 111 A HN 0.139 nan 8.150 nan 0.000 0.410 112 L N 0.662 121.594 121.223 -0.486 0.000 2.265 112 L HA -0.076 3.235 4.340 -1.716 0.000 0.215 112 L C 1.656 178.268 176.870 -0.431 0.000 1.117 112 L CA 2.451 56.743 54.840 -0.914 0.000 0.782 112 L CB -0.324 41.266 42.059 -0.783 0.000 0.914 112 L HN 0.856 nan 8.230 nan 0.000 0.441 113 D N -3.021 117.261 120.400 -0.197 0.000 2.340 113 D HA 0.042 3.652 4.640 -1.716 0.000 0.217 113 D C 0.924 177.228 176.300 0.007 0.000 1.081 113 D CA 0.010 53.971 54.000 -0.065 0.000 0.842 113 D CB -0.171 40.596 40.800 -0.056 0.000 0.934 113 D HN 0.061 nan 8.370 nan 0.000 0.511 114 S N 0.836 116.555 115.700 0.033 0.000 2.584 114 S HA 0.271 3.711 4.470 -1.716 0.000 0.273 114 S C -1.529 173.160 174.600 0.148 0.000 1.311 114 S CA -1.276 56.976 58.200 0.085 0.000 1.034 114 S CB 1.299 64.556 63.200 0.095 0.000 0.939 114 S HN -0.184 nan 8.310 nan 0.000 0.513 115 P HA -0.054 nan 4.420 nan 0.000 0.219 115 P C 0.632 178.032 177.300 0.167 0.000 1.146 115 P CA 1.213 64.385 63.100 0.121 0.000 0.808 115 P CB 0.055 31.796 31.700 0.069 0.000 0.779 116 K N -1.896 118.609 120.400 0.175 0.000 2.283 116 K HA -0.099 3.192 4.320 -1.716 0.000 0.202 116 K C 1.813 178.578 176.600 0.275 0.000 1.048 116 K CA 0.792 57.218 56.287 0.232 0.000 0.948 116 K CB -0.530 32.079 32.500 0.182 0.000 0.742 116 K HN 0.117 nan 8.250 nan 0.000 0.458 117 F N 2.214 122.239 119.950 0.126 0.000 2.259 117 F HA -0.079 3.415 4.527 -1.721 0.000 0.298 117 F C 1.821 177.727 175.800 0.178 0.000 1.088 117 F CA 1.232 59.325 58.000 0.156 0.000 1.358 117 F CB 0.223 39.305 39.000 0.137 0.000 1.040 117 F HN -0.165 nan 8.300 nan 0.000 0.505 118 K N -0.838 119.702 120.400 0.234 0.000 2.057 118 K HA -0.222 3.068 4.320 -1.716 0.000 0.206 118 K C 1.998 178.649 176.600 0.085 0.000 1.050 118 K CA 1.440 57.804 56.287 0.129 0.000 0.935 118 K CB -0.984 31.603 32.500 0.145 0.000 0.715 118 K HN 0.328 nan 8.250 nan 0.000 0.439 119 Y N 2.809 123.111 120.300 0.002 0.000 2.081 119 Y HA -0.279 3.238 4.550 -1.720 0.000 0.280 119 Y C 2.339 178.227 175.900 -0.020 0.000 1.163 119 Y CA 1.630 59.726 58.100 -0.006 0.000 1.135 119 Y CB -0.418 38.035 38.460 -0.012 0.000 0.970 119 Y HN -0.064 nan 8.280 nan 0.000 0.498 120 K N 0.273 120.541 120.400 -0.221 0.000 2.044 120 K HA -0.301 2.989 4.320 -1.716 0.000 0.210 120 K C 2.303 178.672 176.600 -0.385 0.000 1.049 120 K CA 2.058 58.173 56.287 -0.287 0.000 0.927 120 K CB -0.390 32.008 32.500 -0.170 0.000 0.713 120 K HN 0.589 nan 8.250 nan 0.000 0.443 121 E N 0.298 120.086 120.200 -0.686 0.000 2.058 121 E HA -0.261 3.060 4.350 -1.716 0.000 0.194 121 E C 2.013 178.295 176.600 -0.530 0.000 0.997 121 E CA 1.616 57.373 56.400 -1.070 0.000 0.801 121 E CB 0.049 29.388 29.700 -0.601 0.000 0.746 121 E HN 0.435 nan 8.360 nan 0.000 0.450 122 Q N -0.729 118.934 119.800 -0.229 0.000 2.119 122 Q HA -0.162 3.148 4.340 -1.716 0.000 0.201 122 Q C 1.764 177.710 176.000 -0.090 0.000 0.972 122 Q CA 1.431 57.170 55.803 -0.107 0.000 0.847 122 Q CB -0.277 28.470 28.738 0.015 0.000 0.903 122 Q HN 0.453 nan 8.270 nan 0.000 0.433 123 W N 0.351 121.483 121.300 -0.280 0.000 2.379 123 W HA -0.153 3.486 4.660 -1.702 0.000 0.307 123 W C 1.438 177.762 176.519 -0.326 0.000 1.200 123 W CA 1.206 58.352 57.345 -0.331 0.000 1.297 123 W CB -0.217 28.879 29.460 -0.608 0.000 1.140 123 W HN 0.013 nan 8.180 nan 0.000 0.507 124 F N 0.624 120.513 119.950 -0.101 0.000 2.171 124 F HA -0.188 3.308 4.527 -1.718 0.000 0.300 124 F C 2.539 178.170 175.800 -0.281 0.000 1.090 124 F CA 2.032 59.925 58.000 -0.179 0.000 1.293 124 F CB -1.146 37.741 39.000 -0.189 0.000 1.013 124 F HN -0.018 nan 8.300 nan 0.000 0.486 125 A N -0.145 122.581 122.820 -0.158 0.000 1.902 125 A HA -0.107 3.183 4.320 -1.716 0.000 0.217 125 A C 2.391 179.878 177.584 -0.162 0.000 1.181 125 A CA 1.761 53.713 52.037 -0.142 0.000 0.623 125 A CB -1.282 17.630 19.000 -0.146 0.000 0.818 125 A HN 0.312 nan 8.150 nan 0.000 0.443 126 A N -0.657 122.013 122.820 -0.250 0.000 1.930 126 A HA 0.021 3.312 4.320 -1.716 0.000 0.217 126 A C 2.121 179.508 177.584 -0.329 0.000 1.175 126 A CA 1.633 53.503 52.037 -0.279 0.000 0.627 126 A CB -0.571 18.226 19.000 -0.339 0.000 0.815 126 A HN 0.674 nan 8.150 nan 0.000 0.443 127 L N -0.062 120.844 121.223 -0.529 0.000 2.017 127 L HA -0.116 3.194 4.340 -1.716 0.000 0.208 127 L C 2.429 179.218 176.870 -0.135 0.000 1.073 127 L CA 2.830 57.400 54.840 -0.449 0.000 0.745 127 L CB -1.100 40.513 42.059 -0.743 0.000 0.894 127 L HN 0.370 nan 8.230 nan 0.000 0.432 128 T N -0.717 113.781 114.554 -0.093 0.000 2.699 128 T HA -0.252 3.068 4.350 -1.716 0.000 0.268 128 T C 1.780 176.463 174.700 -0.029 0.000 1.036 128 T CA 1.805 63.893 62.100 -0.020 0.000 1.147 128 T CB -0.269 68.605 68.868 0.009 0.000 0.862 128 T HN 0.467 nan 8.240 nan 0.000 0.446 129 E N -0.286 119.892 120.200 -0.035 0.000 2.077 129 E HA -0.113 3.207 4.350 -1.716 0.000 0.193 129 E C 1.920 178.530 176.600 0.016 0.000 0.989 129 E CA 0.880 57.269 56.400 -0.018 0.000 0.800 129 E CB -0.165 29.521 29.700 -0.024 0.000 0.746 129 E HN 0.491 nan 8.360 nan 0.000 0.452 130 F N 0.837 120.704 119.950 -0.139 0.000 2.113 130 F HA -0.186 3.313 4.527 -1.713 0.000 0.297 130 F C 2.017 177.744 175.800 -0.122 0.000 1.103 130 F CA 1.098 59.012 58.000 -0.142 0.000 1.248 130 F CB -0.534 38.363 39.000 -0.173 0.000 0.999 130 F HN -0.166 nan 8.300 nan 0.000 0.475 131 V N 1.383 121.176 119.914 -0.201 0.000 2.295 131 V HA -0.311 2.779 4.120 -1.716 0.000 0.246 131 V C 2.651 178.608 176.094 -0.227 0.000 1.049 131 V CA 2.280 64.411 62.300 -0.282 0.000 1.024 131 V CB -0.903 30.865 31.823 -0.091 0.000 0.648 131 V HN 0.350 nan 8.190 nan 0.000 0.447 132 R N 0.192 120.610 120.500 -0.137 0.000 2.103 132 R HA -0.274 3.036 4.340 -1.716 0.000 0.242 132 R C 2.137 178.359 176.300 -0.130 0.000 1.142 132 R CA 2.505 58.541 56.100 -0.106 0.000 0.960 132 R CB -0.484 29.775 30.300 -0.068 0.000 0.858 132 R HN 0.646 nan 8.270 nan 0.000 0.439 133 D N -0.029 120.276 120.400 -0.158 0.000 2.097 133 D HA -0.159 3.451 4.640 -1.716 0.000 0.197 133 D C 1.663 177.840 176.300 -0.205 0.000 0.984 133 D CA 1.271 55.178 54.000 -0.156 0.000 0.826 133 D CB 0.018 40.741 40.800 -0.128 0.000 0.973 133 D HN 0.218 nan 8.370 nan 0.000 0.460 134 E N -0.159 119.833 120.200 -0.348 0.000 2.077 134 E HA -0.165 3.156 4.350 -1.716 0.000 0.193 134 E C 2.264 178.804 176.600 -0.100 0.000 0.989 134 E CA 0.759 56.981 56.400 -0.297 0.000 0.800 134 E CB -0.308 29.040 29.700 -0.587 0.000 0.746 134 E HN 0.509 nan 8.360 nan 0.000 0.452 135 M N 0.588 120.108 119.600 -0.132 0.000 2.358 135 M HA -0.113 3.338 4.480 -1.716 0.000 0.264 135 M C 2.253 178.510 176.300 -0.072 0.000 1.064 135 M CA 1.628 56.883 55.300 -0.075 0.000 1.093 135 M CB -0.490 32.062 32.600 -0.080 0.000 1.401 135 M HN 0.089 nan 8.290 nan 0.000 0.440 136 T N -1.896 112.601 114.554 -0.094 0.000 3.051 136 T HA -0.065 3.255 4.350 -1.716 0.000 0.269 136 T C 1.679 176.302 174.700 -0.129 0.000 1.127 136 T CA 0.841 62.883 62.100 -0.096 0.000 1.107 136 T CB -0.133 68.680 68.868 -0.091 0.000 0.898 136 T HN 0.463 nan 8.240 nan 0.000 0.517 137 R N -0.579 119.811 120.500 -0.183 0.000 2.369 137 R HA 0.207 3.517 4.340 -1.716 0.000 0.210 137 R C -0.025 175.988 176.300 -0.478 0.000 0.881 137 R CA -0.063 55.830 56.100 -0.345 0.000 1.031 137 R CB 0.576 30.596 30.300 -0.468 0.000 1.184 137 R HN 0.484 nan 8.270 nan 0.000 0.581 138 H N -0.572 118.442 119.070 -0.094 0.000 2.762 138 H HA 0.183 3.710 4.556 -1.716 0.000 0.310 138 H C 0.576 175.855 175.328 -0.080 0.000 1.004 138 H CA -0.334 55.662 56.048 -0.086 0.000 1.267 138 H CB 1.900 31.603 29.762 -0.099 0.000 1.437 138 H HN 0.206 nan 8.280 nan 0.000 0.498 139 G N 2.720 111.530 108.800 0.016 0.000 2.443 139 G HA2 -0.137 2.793 3.960 -1.716 0.000 0.219 139 G HA3 -0.137 2.793 3.960 -1.716 0.000 0.219 139 G C 0.606 175.497 174.900 -0.015 0.000 1.131 139 G CA 0.223 45.316 45.100 -0.010 0.000 0.775 139 G HN 0.302 nan 8.290 nan 0.000 0.547 140 K N 0.250 120.645 120.400 -0.009 0.000 2.292 140 K HA 0.569 3.860 4.320 -1.716 0.000 0.270 140 K C -1.367 175.196 176.600 -0.062 0.000 1.062 140 K CA -0.312 55.940 56.287 -0.059 0.000 0.916 140 K CB 1.656 34.108 32.500 -0.080 0.000 1.166 140 K HN 0.150 nan 8.250 nan 0.000 0.458 141 L N 2.547 123.726 121.223 -0.072 0.000 2.431 141 L HA 0.510 3.820 4.340 -1.716 0.000 0.266 141 L C -1.567 175.269 176.870 -0.058 0.000 0.978 141 L CA -0.905 53.888 54.840 -0.077 0.000 0.822 141 L CB 1.954 43.978 42.059 -0.058 0.000 1.310 141 L HN 0.245 nan 8.230 nan 0.000 0.409 142 V N 5.272 125.162 119.914 -0.041 0.000 2.443 142 V HA 0.417 3.507 4.120 -1.716 0.000 0.293 142 V C -0.713 175.428 176.094 0.079 0.000 1.021 142 V CA -0.487 61.834 62.300 0.036 0.000 0.848 142 V CB 1.676 33.529 31.823 0.050 0.000 0.998 142 V HN 0.594 nan 8.190 nan 0.000 0.424 143 L N 8.038 129.346 121.223 0.141 0.000 2.276 143 L HA 0.819 4.129 4.340 -1.716 0.000 0.286 143 L C -0.650 176.448 176.870 0.380 0.000 1.024 143 L CA 0.166 55.136 54.840 0.216 0.000 0.826 143 L CB 0.908 43.100 42.059 0.222 0.000 1.211 143 L HN 0.689 nan 8.230 nan 0.000 0.422 144 L N 2.931 124.346 121.223 0.320 0.000 2.409 144 L HA 1.157 4.468 4.340 -1.716 0.000 0.255 144 L C -0.252 176.742 176.870 0.207 0.000 1.027 144 L CA -0.222 54.860 54.840 0.403 0.000 0.834 144 L CB 1.930 44.179 42.059 0.316 0.000 1.426 144 L HN 0.783 nan 8.230 nan 0.000 0.411 145 G N 0.749 109.701 108.800 0.253 0.000 2.339 145 G HA2 0.079 3.009 3.960 -1.716 0.000 0.275 145 G HA3 0.079 3.009 3.960 -1.716 0.000 0.275 145 G C -2.157 172.792 174.900 0.083 0.000 1.323 145 G CA -0.229 44.903 45.100 0.055 0.000 0.927 145 G HN 0.897 nan 8.290 nan 0.000 0.486 146 D N -0.029 120.375 120.400 0.008 0.000 2.347 146 D HA 0.582 4.192 4.640 -1.716 0.000 0.235 146 D C 0.464 176.780 176.300 0.026 0.000 1.149 146 D CA -0.666 53.386 54.000 0.086 0.000 0.850 146 D CB 0.510 41.358 40.800 0.081 0.000 1.061 146 D HN 0.145 nan 8.370 nan 0.000 0.487 147 F N 2.118 122.181 119.950 0.189 0.000 2.754 147 F HA 0.137 3.637 4.527 -1.712 0.000 0.297 147 F C 1.506 177.496 175.800 0.316 0.000 1.122 147 F CA -0.300 57.921 58.000 0.368 0.000 1.400 147 F CB -0.165 39.196 39.000 0.600 0.000 1.117 147 F HN 0.383 nan 8.300 nan 0.000 0.587 148 N N 1.169 120.033 118.700 0.274 0.000 2.708 148 N HA -0.227 3.483 4.740 -1.716 0.000 0.249 148 N C -0.644 175.040 175.510 0.289 0.000 1.097 148 N CA 0.890 54.033 53.050 0.156 0.000 0.710 148 N CB -1.321 37.280 38.487 0.190 0.000 1.032 148 N HN 0.268 nan 8.380 nan 0.000 0.551 149 I N -0.239 120.478 120.570 0.246 0.000 2.607 149 I HA 0.439 3.579 4.170 -1.716 0.000 0.290 149 I C -0.100 176.036 176.117 0.032 0.000 1.129 149 I CA -0.807 60.576 61.300 0.139 0.000 1.042 149 I CB 2.111 40.184 38.000 0.122 0.000 1.242 149 I HN 0.016 nan 8.210 nan 0.000 0.421 150 A N 7.374 130.155 122.820 -0.064 0.000 2.280 150 A HA 0.602 3.893 4.320 -1.716 0.000 0.320 150 A C -2.106 175.351 177.584 -0.211 0.000 1.366 150 A CA -1.480 50.489 52.037 -0.115 0.000 0.938 150 A CB 0.241 19.150 19.000 -0.153 0.000 1.157 150 A HN 0.487 nan 8.150 nan 0.000 0.536 151 P HA -0.054 nan 4.420 nan 0.000 0.218 151 P C 0.537 177.740 177.300 -0.161 0.000 1.148 151 P CA 2.107 64.952 63.100 -0.425 0.000 0.822 151 P CB 0.351 31.661 31.700 -0.651 0.000 0.784 152 A N -1.799 120.958 122.820 -0.105 0.000 2.583 152 A HA 0.389 3.679 4.320 -1.716 0.000 0.289 152 A C 0.220 177.790 177.584 -0.023 0.000 1.151 152 A CA -0.453 51.558 52.037 -0.042 0.000 0.695 152 A CB 0.120 19.112 19.000 -0.015 0.000 1.290 152 A HN -0.263 nan 8.150 nan 0.000 0.419 153 D N 0.296 120.697 120.400 0.002 0.000 2.264 153 D HA -0.023 3.587 4.640 -1.716 0.000 0.208 153 D C 1.967 178.293 176.300 0.043 0.000 0.966 153 D CA 1.603 55.612 54.000 0.016 0.000 0.864 153 D CB -0.161 40.660 40.800 0.036 0.000 0.933 153 D HN 0.622 nan 8.370 nan 0.000 0.499 154 A N 0.672 123.524 122.820 0.054 0.000 2.125 154 A HA -0.151 3.139 4.320 -1.716 0.000 0.219 154 A C 1.359 179.034 177.584 0.151 0.000 1.156 154 A CA 1.185 53.274 52.037 0.086 0.000 0.671 154 A CB -0.044 18.996 19.000 0.067 0.000 0.794 154 A HN 0.041 nan 8.150 nan 0.000 0.459 155 D N -1.751 118.720 120.400 0.118 0.000 2.349 155 D HA 0.136 3.746 4.640 -1.716 0.000 0.214 155 D C -0.094 176.235 176.300 0.049 0.000 1.063 155 D CA 0.178 54.274 54.000 0.159 0.000 0.847 155 D CB 0.092 40.920 40.800 0.046 0.000 0.933 155 D HN 0.316 nan 8.370 nan 0.000 0.513 156 C N 2.142 121.418 119.300 -0.041 0.000 2.340 156 C HA 0.433 3.863 4.460 -1.716 0.000 0.323 156 C C -0.240 174.626 174.990 -0.207 0.000 1.260 156 C CA -1.096 57.704 59.018 -0.363 0.000 1.464 156 C CB -0.902 26.604 27.740 -0.389 0.000 2.156 156 C HN 0.318 nan 8.230 nan 0.000 0.476 157 Y N 3.877 123.973 120.300 -0.340 0.000 2.397 157 Y HA 0.379 3.898 4.550 -1.718 0.000 0.335 157 Y C 0.602 176.588 175.900 0.145 0.000 1.213 157 Y CA 0.087 58.148 58.100 -0.064 0.000 1.391 157 Y CB 0.180 38.535 38.460 -0.174 0.000 1.293 157 Y HN 0.787 nan 8.280 nan 0.000 0.557 158 D N 3.240 123.736 120.400 0.160 0.000 2.803 158 D HA -0.155 3.455 4.640 -1.716 0.000 0.233 158 D C -1.851 174.502 176.300 0.089 0.000 1.182 158 D CA 0.751 54.815 54.000 0.108 0.000 0.726 158 D CB -0.555 40.342 40.800 0.161 0.000 0.987 158 D HN 0.583 nan 8.370 nan 0.000 0.412 159 P HA -0.209 nan 4.420 nan 0.000 0.219 159 P C 1.594 178.986 177.300 0.153 0.000 1.146 159 P CA 1.242 64.413 63.100 0.119 0.000 0.808 159 P CB 0.212 31.958 31.700 0.077 0.000 0.779 160 E N 0.990 121.247 120.200 0.095 0.000 2.118 160 E HA -0.181 3.139 4.350 -1.716 0.000 0.195 160 E C 1.494 178.126 176.600 0.052 0.000 0.992 160 E CA 1.480 57.917 56.400 0.061 0.000 0.804 160 E CB -1.244 28.465 29.700 0.015 0.000 0.741 160 E HN 0.119 nan 8.360 nan 0.000 0.458 161 K N -0.228 120.179 120.400 0.012 0.000 2.283 161 K HA -0.066 3.225 4.320 -1.716 0.000 0.202 161 K C 1.232 177.683 176.600 -0.250 0.000 1.048 161 K CA 1.270 57.471 56.287 -0.144 0.000 0.948 161 K CB -0.626 31.718 32.500 -0.260 0.000 0.742 161 K HN 0.517 nan 8.250 nan 0.000 0.458 162 W N 0.062 121.316 121.300 -0.077 0.000 3.123 162 W HA 0.277 3.905 4.660 -1.721 0.000 0.383 162 W C 0.493 176.986 176.519 -0.043 0.000 1.102 162 W CA -0.875 56.423 57.345 -0.077 0.000 1.865 162 W CB -0.403 28.986 29.460 -0.118 0.000 1.111 162 W HN 0.258 nan 8.180 nan 0.000 0.621 163 H N 2.514 121.629 119.070 0.075 0.000 3.138 163 H HA -0.014 3.513 4.556 -1.716 0.000 0.275 163 H C 0.947 176.276 175.328 0.001 0.000 0.997 163 H CA 0.927 56.995 56.048 0.033 0.000 1.460 163 H CB 0.269 30.033 29.762 0.004 0.000 1.524 163 H HN 0.056 nan 8.280 nan 0.000 0.532 164 E N 2.426 122.355 120.200 -0.452 0.000 2.440 164 E HA -0.244 3.077 4.350 -1.716 0.000 0.246 164 E C -0.486 176.000 176.600 -0.191 0.000 1.165 164 E CA 0.675 56.865 56.400 -0.350 0.000 0.726 164 E CB -1.060 28.377 29.700 -0.439 0.000 1.271 164 E HN 0.664 nan 8.360 nan 0.000 0.397 165 K N -0.066 120.290 120.400 -0.073 0.000 2.238 165 K HA 0.451 3.741 4.320 -1.716 0.000 0.239 165 K C 0.698 177.307 176.600 0.015 0.000 0.987 165 K CA -1.428 54.834 56.287 -0.041 0.000 0.857 165 K CB 1.348 33.842 32.500 -0.010 0.000 1.154 165 K HN -0.011 nan 8.250 nan 0.000 0.439 166 I N 2.565 123.103 120.570 -0.053 0.000 2.948 166 I HA -0.240 2.900 4.170 -1.716 0.000 0.303 166 I C 0.993 177.053 176.117 -0.095 0.000 1.224 166 I CA 1.650 62.857 61.300 -0.155 0.000 1.442 166 I CB -0.338 37.487 38.000 -0.290 0.000 1.328 166 I HN 0.673 nan 8.210 nan 0.000 0.578 167 H N 2.350 121.479 119.070 0.099 0.000 4.737 167 H HA -0.209 3.315 4.556 -1.720 0.000 0.093 167 H C 1.404 176.690 175.328 -0.069 0.000 0.595 167 H CA 1.658 57.702 56.048 -0.007 0.000 1.158 167 H CB -1.747 27.942 29.762 -0.122 0.000 0.523 167 H HN 0.722 nan 8.280 nan 0.000 0.687 168 C N 2.321 121.656 119.300 0.058 0.000 3.183 168 C HA 0.319 3.749 4.460 -1.716 0.000 0.285 168 C C 1.490 176.449 174.990 -0.053 0.000 1.313 168 C CA 0.217 59.225 59.018 -0.017 0.000 1.711 168 C CB -0.497 27.252 27.740 0.015 0.000 2.135 168 C HN 0.672 nan 8.230 nan 0.000 0.651 169 S N 1.640 117.293 115.700 -0.077 0.000 2.579 169 S HA 0.153 3.594 4.470 -1.716 0.000 0.275 169 S C 1.309 175.804 174.600 -0.175 0.000 1.345 169 S CA 0.497 58.609 58.200 -0.146 0.000 1.031 169 S CB 0.854 63.957 63.200 -0.162 0.000 0.892 169 S HN 0.615 nan 8.310 nan 0.000 0.529 170 S N 1.937 117.531 115.700 -0.177 0.000 2.370 170 S HA -0.164 3.276 4.470 -1.716 0.000 0.226 170 S C 1.747 176.206 174.600 -0.234 0.000 1.033 170 S CA 1.152 59.256 58.200 -0.159 0.000 1.011 170 S CB -1.115 62.014 63.200 -0.118 0.000 0.852 170 S HN 0.851 nan 8.310 nan 0.000 0.457 171 V N 1.999 121.732 119.914 -0.302 0.000 2.358 171 V HA -0.131 2.959 4.120 -1.716 0.000 0.246 171 V C 2.493 177.927 176.094 -1.101 0.000 1.047 171 V CA 2.213 64.193 62.300 -0.534 0.000 1.035 171 V CB -0.739 30.852 31.823 -0.385 0.000 0.658 171 V HN 0.574 nan 8.190 nan 0.000 0.452 172 E N -0.350 119.288 120.200 -0.938 0.000 2.085 172 E HA -0.256 3.065 4.350 -1.716 0.000 0.194 172 E C 2.389 178.731 176.600 -0.431 0.000 0.994 172 E CA 1.547 57.435 56.400 -0.854 0.000 0.801 172 E CB -0.171 29.326 29.700 -0.338 0.000 0.743 172 E HN 0.556 nan 8.360 nan 0.000 0.453 173 R N 0.297 120.629 120.500 -0.280 0.000 2.120 173 R HA -0.162 3.148 4.340 -1.716 0.000 0.234 173 R C 2.355 178.627 176.300 -0.046 0.000 1.123 173 R CA 1.140 57.177 56.100 -0.105 0.000 0.975 173 R CB -0.131 30.116 30.300 -0.089 0.000 0.866 173 R HN 0.045 nan 8.270 nan 0.000 0.446 174 Q N -0.021 119.679 119.800 -0.167 0.000 2.124 174 Q HA -0.157 3.154 4.340 -1.716 0.000 0.202 174 Q C 1.445 177.493 176.000 0.079 0.000 0.977 174 Q CA 1.529 57.292 55.803 -0.066 0.000 0.850 174 Q CB -0.099 28.585 28.738 -0.089 0.000 0.901 174 Q HN 0.333 nan 8.270 nan 0.000 0.429 175 W N -0.467 120.810 121.300 -0.039 0.000 2.363 175 W HA -0.115 3.514 4.660 -1.719 0.000 0.296 175 W C 2.067 178.598 176.519 0.020 0.000 1.212 175 W CA 0.443 57.745 57.345 -0.072 0.000 1.260 175 W CB -1.462 27.801 29.460 -0.328 0.000 1.131 175 W HN 0.218 nan 8.180 nan 0.000 0.530 176 F N 1.781 121.778 119.950 0.077 0.000 2.146 176 F HA -0.251 3.245 4.527 -1.717 0.000 0.298 176 F C 2.620 178.439 175.800 0.031 0.000 1.096 176 F CA 2.259 60.294 58.000 0.057 0.000 1.275 176 F CB -0.709 38.262 39.000 -0.048 0.000 1.008 176 F HN -0.147 nan 8.300 nan 0.000 0.480 177 Q N 0.941 120.775 119.800 0.057 0.000 2.124 177 Q HA -0.203 3.108 4.340 -1.716 0.000 0.202 177 Q C 1.785 177.752 176.000 -0.055 0.000 0.977 177 Q CA 2.002 57.784 55.803 -0.036 0.000 0.850 177 Q CB -0.602 28.155 28.738 0.032 0.000 0.901 177 Q HN 0.364 nan 8.270 nan 0.000 0.429 178 N N -0.379 118.340 118.700 0.031 0.000 2.223 178 N HA -0.121 3.589 4.740 -1.716 0.000 0.185 178 N C 1.536 177.044 175.510 -0.003 0.000 1.016 178 N CA 1.073 54.149 53.050 0.043 0.000 0.863 178 N CB -0.180 38.379 38.487 0.120 0.000 0.983 178 N HN 0.322 nan 8.380 nan 0.000 0.429 179 L N 0.384 121.582 121.223 -0.042 0.000 2.023 179 L HA -0.037 3.274 4.340 -1.716 0.000 0.205 179 L C 2.204 178.974 176.870 -0.167 0.000 1.073 179 L CA 0.656 55.448 54.840 -0.080 0.000 0.745 179 L CB -0.515 41.505 42.059 -0.064 0.000 0.900 179 L HN 0.081 nan 8.230 nan 0.000 0.435 180 L N -0.193 120.849 121.223 -0.301 0.000 2.043 180 L HA -0.279 3.032 4.340 -1.716 0.000 0.212 180 L C 2.093 178.891 176.870 -0.120 0.000 1.075 180 L CA 1.215 55.913 54.840 -0.237 0.000 0.752 180 L CB -0.800 41.097 42.059 -0.271 0.000 0.891 180 L HN 0.315 nan 8.230 nan 0.000 0.432 181 D N 0.130 120.476 120.400 -0.090 0.000 2.309 181 D HA -0.123 3.487 4.640 -1.716 0.000 0.212 181 D C 2.275 178.549 176.300 -0.042 0.000 0.968 181 D CA 0.877 54.848 54.000 -0.050 0.000 0.882 181 D CB -0.136 40.648 40.800 -0.028 0.000 0.918 181 D HN 0.344 nan 8.370 nan 0.000 0.503 182 L N -0.622 120.572 121.223 -0.049 0.000 2.353 182 L HA 0.021 3.331 4.340 -1.716 0.000 0.220 182 L C 1.320 178.163 176.870 -0.045 0.000 1.133 182 L CA 0.855 55.668 54.840 -0.045 0.000 0.798 182 L CB -0.310 41.720 42.059 -0.048 0.000 0.922 182 L HN 0.145 nan 8.230 nan 0.000 0.445 183 G N 0.366 109.137 108.800 -0.048 0.000 2.327 183 G HA2 -0.130 2.801 3.960 -1.716 0.000 0.159 183 G HA3 -0.130 2.801 3.960 -1.716 0.000 0.159 183 G C -0.502 174.374 174.900 -0.040 0.000 1.056 183 G CA -0.653 44.422 45.100 -0.040 0.000 0.751 183 G HN 0.109 nan 8.290 nan 0.000 0.488 184 L N -0.058 121.133 121.223 -0.054 0.000 2.354 184 L HA 0.805 4.115 4.340 -1.716 0.000 0.264 184 L C 0.107 176.941 176.870 -0.060 0.000 1.008 184 L CA -0.972 53.839 54.840 -0.049 0.000 0.819 184 L CB 2.509 44.530 42.059 -0.063 0.000 1.339 184 L HN 0.138 nan 8.230 nan 0.000 0.420 185 T N -0.098 114.438 114.554 -0.029 0.000 2.792 185 T HA 0.135 3.455 4.350 -1.716 0.000 0.280 185 T C -0.662 174.033 174.700 -0.007 0.000 0.990 185 T CA -0.400 61.689 62.100 -0.019 0.000 0.960 185 T CB 1.286 70.159 68.868 0.008 0.000 0.939 185 T HN 0.434 nan 8.240 nan 0.000 0.439 186 D N 2.587 122.979 120.400 -0.013 0.000 2.357 186 D HA 0.020 3.631 4.640 -1.716 0.000 0.265 186 D C 1.549 177.870 176.300 0.036 0.000 1.334 186 D CA 0.001 54.021 54.000 0.033 0.000 0.984 186 D CB 0.514 41.359 40.800 0.075 0.000 1.077 186 D HN 0.520 nan 8.370 nan 0.000 0.514 187 S N 3.835 119.571 115.700 0.060 0.000 2.370 187 S HA -0.256 3.184 4.470 -1.716 0.000 0.226 187 S C 2.149 176.736 174.600 -0.023 0.000 1.033 187 S CA 0.821 59.041 58.200 0.032 0.000 1.011 187 S CB -0.546 62.693 63.200 0.066 0.000 0.852 187 S HN 0.583 nan 8.310 nan 0.000 0.457 188 L N 0.886 122.111 121.223 0.003 0.000 2.079 188 L HA -0.065 3.245 4.340 -1.716 0.000 0.210 188 L C 2.771 179.580 176.870 -0.101 0.000 1.081 188 L CA 1.440 56.249 54.840 -0.052 0.000 0.752 188 L CB -0.205 41.845 42.059 -0.016 0.000 0.896 188 L HN 0.194 nan 8.230 nan 0.000 0.433 189 R N -0.515 119.956 120.500 -0.049 0.000 2.193 189 R HA -0.108 3.202 4.340 -1.716 0.000 0.213 189 R C 1.990 178.260 176.300 -0.050 0.000 1.055 189 R CA 1.028 57.105 56.100 -0.039 0.000 0.995 189 R CB -0.482 29.817 30.300 -0.002 0.000 0.893 189 R HN 0.614 nan 8.270 nan 0.000 0.459 190 Q N 0.590 120.353 119.800 -0.061 0.000 2.050 190 Q HA -0.101 3.210 4.340 -1.716 0.000 0.202 190 Q C 1.719 177.641 176.000 -0.130 0.000 0.980 190 Q CA 1.645 57.406 55.803 -0.070 0.000 0.840 190 Q CB 0.180 28.886 28.738 -0.052 0.000 0.898 190 Q HN 0.068 nan 8.270 nan 0.000 0.424 191 V N 0.142 119.919 119.914 -0.229 0.000 2.453 191 V HA -0.110 2.981 4.120 -1.716 0.000 0.247 191 V C 0.618 176.394 176.094 -0.529 0.000 1.048 191 V CA 1.294 63.334 62.300 -0.433 0.000 1.049 191 V CB -0.226 31.215 31.823 -0.635 0.000 0.672 191 V HN 0.404 nan 8.190 nan 0.000 0.457 192 H N -0.872 118.089 119.070 -0.182 0.000 2.448 192 H HA 0.275 3.801 4.556 -1.716 0.000 0.237 192 H C -2.039 173.233 175.328 -0.094 0.000 1.391 192 H CA -1.818 54.118 56.048 -0.187 0.000 1.477 192 H CB 0.988 30.383 29.762 -0.612 0.000 1.520 192 H HN 0.276 nan 8.280 nan 0.000 0.502 193 P HA -0.105 nan 4.420 nan 0.000 0.220 193 P C 0.024 177.382 177.300 0.096 0.000 1.148 193 P CA 1.224 64.356 63.100 0.053 0.000 0.803 193 P CB 0.685 32.405 31.700 0.033 0.000 0.782 194 E N -1.244 119.044 120.200 0.147 0.000 2.277 194 E HA 0.654 3.975 4.350 -1.716 0.000 0.266 194 E C -0.002 176.736 176.600 0.229 0.000 0.901 194 E CA -0.456 56.032 56.400 0.145 0.000 0.782 194 E CB 1.550 31.308 29.700 0.096 0.000 1.228 194 E HN 0.099 nan 8.360 nan 0.000 0.424 195 G N 0.283 109.164 108.800 0.135 0.000 2.587 195 G HA2 0.313 3.243 3.960 -1.716 0.000 0.686 195 G HA3 0.313 3.243 3.960 -1.716 0.000 0.686 195 G C -0.756 174.112 174.900 -0.054 0.000 1.236 195 G CA -0.635 44.471 45.100 0.010 0.000 0.820 195 G HN 0.713 nan 8.290 nan 0.000 0.645 196 A N 0.133 122.742 122.820 -0.350 0.000 2.409 196 A HA 0.720 4.010 4.320 -1.716 0.000 0.267 196 A C -0.259 176.813 177.584 -0.854 0.000 1.127 196 A CA 0.178 51.856 52.037 -0.599 0.000 0.795 196 A CB -0.104 18.380 19.000 -0.860 0.000 1.061 196 A HN 1.342 nan 8.150 nan 0.000 0.502 197 F N 2.945 122.668 119.950 -0.379 0.000 2.564 197 F HA 0.271 3.768 4.527 -1.717 0.000 0.329 197 F C -0.729 175.022 175.800 -0.082 0.000 1.458 197 F CA -0.546 57.337 58.000 -0.196 0.000 1.117 197 F CB 0.230 39.176 39.000 -0.090 0.000 1.383 197 F HN 0.499 nan 8.300 nan 0.000 0.571 198 Y N 0.059 120.397 120.300 0.063 0.000 2.497 198 Y HA 0.232 3.753 4.550 -1.715 0.000 0.334 198 Y C 1.745 177.597 175.900 -0.080 0.000 1.199 198 Y CA -0.381 57.640 58.100 -0.131 0.000 1.425 198 Y CB 0.426 38.594 38.460 -0.487 0.000 1.291 198 Y HN 0.407 nan 8.280 nan 0.000 0.562 199 T N -2.543 112.040 114.554 0.048 0.000 2.975 199 T HA 0.095 3.416 4.350 -1.716 0.000 0.257 199 T C -0.485 174.285 174.700 0.118 0.000 1.003 199 T CA -0.297 61.900 62.100 0.160 0.000 0.932 199 T CB -0.021 68.960 68.868 0.187 0.000 1.087 199 T HN 0.543 nan 8.240 nan 0.000 0.512 200 W N 1.432 122.484 121.300 -0.414 0.000 2.785 200 W HA 0.692 4.322 4.660 -1.716 0.000 0.333 200 W C -2.507 173.625 176.519 -0.645 0.000 1.062 200 W CA -2.221 54.814 57.345 -0.517 0.000 1.233 200 W CB 1.299 30.338 29.460 -0.702 0.000 1.413 200 W HN -0.026 nan 8.180 nan 0.000 0.489 201 F N 5.310 124.598 119.950 -1.103 0.000 2.536 201 F HA 0.189 3.685 4.527 -1.718 0.000 0.322 201 F C 0.331 175.293 175.800 -1.396 0.000 1.144 201 F CA -1.079 56.297 58.000 -1.040 0.000 0.924 201 F CB 1.183 39.989 39.000 -0.322 0.000 1.181 201 F HN 0.159 nan 8.300 nan 0.000 0.438 202 D N 1.879 121.490 120.400 -1.315 0.000 2.493 202 D HA -0.086 3.525 4.640 -1.716 0.000 0.240 202 D C 0.810 176.988 176.300 -0.204 0.000 1.142 202 D CA 0.617 54.221 54.000 -0.661 0.000 0.872 202 D CB 0.609 41.278 40.800 -0.219 0.000 1.173 202 D HN 0.453 nan 8.370 nan 0.000 0.467 203 Y N 2.266 122.550 120.300 -0.027 0.000 2.207 203 Y HA -0.145 3.370 4.550 -1.724 0.000 0.287 203 Y C 1.706 177.620 175.900 0.023 0.000 1.156 203 Y CA 0.844 58.954 58.100 0.016 0.000 1.182 203 Y CB -0.380 38.116 38.460 0.060 0.000 0.979 203 Y HN 0.319 nan 8.280 nan 0.000 0.521 204 R N 0.280 120.906 120.500 0.210 0.000 2.401 204 R HA 0.289 3.600 4.340 -1.716 0.000 0.299 204 R C 0.929 177.279 176.300 0.084 0.000 1.064 204 R CA 0.896 57.080 56.100 0.140 0.000 1.000 204 R CB -0.139 30.247 30.300 0.144 0.000 0.973 204 R HN 0.557 nan 8.270 nan 0.000 0.438 205 G N 2.602 111.439 108.800 0.062 0.000 2.141 205 G HA2 -0.267 2.663 3.960 -1.716 0.000 0.242 205 G HA3 -0.267 2.663 3.960 -1.716 0.000 0.242 205 G C 0.461 175.369 174.900 0.014 0.000 0.982 205 G CA 0.052 45.172 45.100 0.033 0.000 0.662 205 G HN 1.560 nan 8.290 nan 0.000 0.527 206 A N -1.668 121.172 122.820 0.034 0.000 2.745 206 A HA -0.201 3.090 4.320 -1.716 0.000 0.296 206 A C 1.857 179.437 177.584 -0.006 0.000 1.500 206 A CA 2.117 54.171 52.037 0.029 0.000 0.766 206 A CB -1.536 17.470 19.000 0.009 0.000 1.030 206 A HN 1.120 nan 8.150 nan 0.000 0.489 207 M N -1.733 117.858 119.600 -0.016 0.000 2.229 207 M HA -0.057 3.393 4.480 -1.716 0.000 0.264 207 M C 1.774 178.063 176.300 -0.018 0.000 1.063 207 M CA 2.004 57.262 55.300 -0.071 0.000 1.114 207 M CB -1.276 31.233 32.600 -0.151 0.000 1.387 207 M HN 0.848 nan 8.290 nan 0.000 0.420 208 F N 1.873 121.723 119.950 -0.167 0.000 2.102 208 F HA -0.242 3.256 4.527 -1.715 0.000 0.298 208 F C 2.184 177.773 175.800 -0.351 0.000 1.105 208 F CA 1.815 59.523 58.000 -0.485 0.000 1.239 208 F CB -0.408 38.284 39.000 -0.513 0.000 0.991 208 F HN 0.142 nan 8.300 nan 0.000 0.474 209 Q N 0.128 119.767 119.800 -0.268 0.000 2.226 209 Q HA -0.107 3.203 4.340 -1.716 0.000 0.204 209 Q C 1.992 177.819 176.000 -0.288 0.000 0.975 209 Q CA 1.486 57.101 55.803 -0.315 0.000 0.866 209 Q CB -0.233 28.440 28.738 -0.108 0.000 0.915 209 Q HN 0.413 nan 8.270 nan 0.000 0.440 210 R N 0.087 120.457 120.500 -0.217 0.000 2.300 210 R HA 0.135 3.445 4.340 -1.716 0.000 0.199 210 R C -0.021 176.190 176.300 -0.148 0.000 0.920 210 R CA 0.186 56.191 56.100 -0.158 0.000 1.046 210 R CB 0.299 30.527 30.300 -0.120 0.000 0.984 210 R HN 0.046 nan 8.270 nan 0.000 0.493 211 K N 0.122 120.403 120.400 -0.199 0.000 3.339 211 K HA -0.158 3.132 4.320 -1.716 0.000 0.299 211 K C -0.828 175.907 176.600 0.225 0.000 1.270 211 K CA 0.574 56.840 56.287 -0.035 0.000 0.875 211 K CB -1.720 30.746 32.500 -0.056 0.000 1.298 211 K HN 0.210 nan 8.250 nan 0.000 0.485 212 L N 1.134 122.391 121.223 0.057 0.000 2.277 212 L HA 0.571 3.881 4.340 -1.716 0.000 0.284 212 L C 0.762 177.322 176.870 -0.517 0.000 1.028 212 L CA -0.436 54.176 54.840 -0.380 0.000 0.835 212 L CB 1.532 43.113 42.059 -0.797 0.000 1.215 212 L HN 0.293 nan 8.230 nan 0.000 0.425 213 G N 3.372 111.671 108.800 -0.836 0.000 2.749 213 G HA2 0.727 3.657 3.960 -1.716 0.000 0.300 213 G HA3 0.727 3.657 3.960 -1.716 0.000 0.300 213 G C -1.564 172.698 174.900 -1.063 0.000 1.352 213 G CA -0.670 43.814 45.100 -1.027 0.000 0.789 213 G HN 0.273 nan 8.290 nan 0.000 0.509 214 L N -0.036 120.856 121.223 -0.552 0.000 2.346 214 L HA 0.611 3.922 4.340 -1.716 0.000 0.274 214 L C 0.271 177.105 176.870 -0.060 0.000 1.007 214 L CA -0.926 53.728 54.840 -0.310 0.000 0.818 214 L CB 2.436 44.347 42.059 -0.248 0.000 1.284 214 L HN 0.486 nan 8.230 nan 0.000 0.424 215 R N 3.337 123.898 120.500 0.101 0.000 2.296 215 R HA 0.319 3.629 4.340 -1.716 0.000 0.327 215 R C 0.480 176.791 176.300 0.019 0.000 1.137 215 R CA -0.020 56.156 56.100 0.128 0.000 1.020 215 R CB 0.194 30.637 30.300 0.238 0.000 1.110 215 R HN 0.816 nan 8.270 nan 0.000 0.499 216 I N -1.367 119.126 120.570 -0.128 0.000 4.327 216 I HA 0.340 3.480 4.170 -1.716 0.000 0.331 216 I C -0.616 175.268 176.117 -0.387 0.000 1.348 216 I CA -0.424 60.742 61.300 -0.223 0.000 1.152 216 I CB 0.684 38.597 38.000 -0.146 0.000 1.151 216 I HN 0.185 nan 8.210 nan 0.000 0.410 217 D N 3.050 123.267 120.400 -0.306 0.000 2.280 217 D HA 0.397 4.008 4.640 -1.716 0.000 0.236 217 D C -0.573 175.617 176.300 -0.182 0.000 1.082 217 D CA -0.005 53.949 54.000 -0.077 0.000 0.834 217 D CB 1.241 42.145 40.800 0.174 0.000 1.100 217 D HN 0.252 nan 8.370 nan 0.000 0.486 218 H N 0.980 120.333 119.070 0.472 0.000 2.894 218 H HA 0.536 4.063 4.556 -1.715 0.000 0.368 218 H C -0.267 175.293 175.328 0.387 0.000 1.181 218 H CA -0.710 55.520 56.048 0.302 0.000 1.146 218 H CB 2.117 31.893 29.762 0.024 0.000 1.839 218 H HN 0.251 nan 8.280 nan 0.000 0.557 219 I N 2.742 123.547 120.570 0.392 0.000 2.476 219 I HA 0.186 3.326 4.170 -1.716 0.000 0.281 219 I C -0.611 175.659 176.117 0.254 0.000 1.040 219 I CA -0.254 61.246 61.300 0.333 0.000 1.094 219 I CB 1.373 39.533 38.000 0.267 0.000 1.219 219 I HN 0.069 nan 8.210 nan 0.000 0.450 220 L N 7.184 128.556 121.223 0.249 0.000 2.282 220 L HA 0.693 4.003 4.340 -1.716 0.000 0.288 220 L C -0.202 176.746 176.870 0.129 0.000 1.033 220 L CA -0.991 53.929 54.840 0.133 0.000 0.807 220 L CB 1.665 43.761 42.059 0.061 0.000 1.209 220 L HN 0.356 nan 8.230 nan 0.000 0.423 221 V N -0.149 119.823 119.914 0.097 0.000 2.823 221 V HA 0.667 3.757 4.120 -1.716 0.000 0.312 221 V C 0.240 176.357 176.094 0.037 0.000 1.072 221 V CA -0.722 61.632 62.300 0.091 0.000 0.937 221 V CB 1.686 33.620 31.823 0.185 0.000 1.013 221 V HN 0.843 nan 8.190 nan 0.000 0.430 222 S N 2.714 118.419 115.700 0.007 0.000 2.600 222 S HA 0.405 3.845 4.470 -1.716 0.000 0.265 222 S C -1.631 172.971 174.600 0.003 0.000 1.325 222 S CA -0.488 57.707 58.200 -0.008 0.000 1.002 222 S CB 0.656 63.842 63.200 -0.024 0.000 0.921 222 S HN 0.716 nan 8.310 nan 0.000 0.554 223 P HA -0.072 nan 4.420 nan 0.000 0.216 223 P C 1.551 178.857 177.300 0.010 0.000 1.150 223 P CA 1.889 64.993 63.100 0.006 0.000 0.837 223 P CB -0.345 31.353 31.700 -0.003 0.000 0.786 224 A N -0.884 121.933 122.820 -0.006 0.000 1.972 224 A HA -0.189 3.101 4.320 -1.716 0.000 0.219 224 A C 2.114 179.693 177.584 -0.009 0.000 1.169 224 A CA 1.830 53.860 52.037 -0.010 0.000 0.635 224 A CB -1.243 17.742 19.000 -0.026 0.000 0.810 224 A HN 0.053 nan 8.150 nan 0.000 0.446 225 M N -0.713 118.871 119.600 -0.028 0.000 2.193 225 M HA 0.021 3.472 4.480 -1.716 0.000 0.265 225 M C 2.538 178.953 176.300 0.192 0.000 1.071 225 M CA 1.367 56.644 55.300 -0.038 0.000 1.140 225 M CB -1.581 30.898 32.600 -0.201 0.000 1.369 225 M HN 0.456 nan 8.290 nan 0.000 0.423 226 A N 0.619 123.523 122.820 0.140 0.000 1.940 226 A HA -0.064 3.227 4.320 -1.716 0.000 0.219 226 A C 2.407 180.053 177.584 0.102 0.000 1.176 226 A CA 2.214 54.329 52.037 0.130 0.000 0.631 226 A CB -0.905 18.134 19.000 0.066 0.000 0.814 226 A HN 0.486 nan 8.150 nan 0.000 0.446 227 A N -0.747 122.120 122.820 0.078 0.000 2.015 227 A HA 0.267 3.557 4.320 -1.716 0.000 0.219 227 A C 2.168 179.799 177.584 0.079 0.000 1.163 227 A CA 1.749 53.820 52.037 0.057 0.000 0.646 227 A CB -0.566 18.456 19.000 0.036 0.000 0.806 227 A HN 1.117 nan 8.150 nan 0.000 0.448 228 A N -1.388 121.517 122.820 0.141 0.000 2.308 228 A HA 0.479 3.769 4.320 -1.716 0.000 0.217 228 A C 0.619 178.339 177.584 0.226 0.000 1.216 228 A CA -0.305 51.840 52.037 0.181 0.000 0.864 228 A CB -0.314 18.805 19.000 0.199 0.000 0.902 228 A HN 0.443 nan 8.150 nan 0.000 0.499 229 L N 0.369 121.700 121.223 0.180 0.000 2.462 229 L HA 0.194 3.504 4.340 -1.716 0.000 0.272 229 L C 1.195 178.001 176.870 -0.106 0.000 1.166 229 L CA 0.570 55.385 54.840 -0.041 0.000 0.880 229 L CB 0.503 42.534 42.059 -0.047 0.000 1.142 229 L HN 0.328 nan 8.230 nan 0.000 0.473 230 K N 2.195 122.484 120.400 -0.185 0.000 2.262 230 K HA 0.148 3.438 4.320 -1.716 0.000 0.200 230 K C -0.295 176.211 176.600 -0.157 0.000 1.058 230 K CA 0.291 56.502 56.287 -0.126 0.000 0.974 230 K CB 0.409 32.859 32.500 -0.084 0.000 0.910 230 K HN 0.782 nan 8.250 nan 0.000 0.484 231 D N -0.935 119.340 120.400 -0.208 0.000 2.623 231 D HA 0.312 3.923 4.640 -1.716 0.000 0.241 231 D C -1.977 174.213 176.300 -0.184 0.000 1.241 231 D CA -0.515 53.382 54.000 -0.173 0.000 0.788 231 D CB 2.420 43.172 40.800 -0.079 0.000 1.413 231 D HN -0.136 nan 8.370 nan 0.000 0.429 232 V N 2.261 122.111 119.914 -0.107 0.000 2.686 232 V HA 0.678 3.768 4.120 -1.716 0.000 0.306 232 V C -0.579 175.562 176.094 0.078 0.000 1.065 232 V CA -0.764 61.510 62.300 -0.044 0.000 0.894 232 V CB 1.822 33.612 31.823 -0.056 0.000 1.004 232 V HN 0.661 nan 8.190 nan 0.000 0.424 233 R N 2.918 123.457 120.500 0.064 0.000 2.771 233 R HA 0.869 4.179 4.340 -1.716 0.000 0.274 233 R C -1.900 174.457 176.300 0.095 0.000 0.987 233 R CA -0.813 55.345 56.100 0.095 0.000 0.908 233 R CB 2.119 32.471 30.300 0.086 0.000 1.213 233 R HN 0.312 nan 8.270 nan 0.000 0.468 234 V N 1.650 121.647 119.914 0.139 0.000 2.407 234 V HA 0.090 3.180 4.120 -1.716 0.000 0.278 234 V C -0.208 175.939 176.094 0.088 0.000 1.037 234 V CA -0.476 61.909 62.300 0.142 0.000 0.900 234 V CB 1.284 33.245 31.823 0.229 0.000 0.983 234 V HN 0.760 nan 8.190 nan 0.000 0.459 235 D N 4.535 124.946 120.400 0.018 0.000 2.508 235 D HA 0.167 3.778 4.640 -1.716 0.000 0.224 235 D C 0.966 177.237 176.300 -0.050 0.000 1.171 235 D CA 0.099 54.069 54.000 -0.050 0.000 1.006 235 D CB 0.389 41.093 40.800 -0.159 0.000 1.073 235 D HN 0.503 nan 8.370 nan 0.000 0.513 236 L N 1.844 123.083 121.223 0.027 0.000 2.395 236 L HA -0.019 3.291 4.340 -1.716 0.000 0.218 236 L C 2.001 178.876 176.870 0.007 0.000 1.130 236 L CA 0.460 55.338 54.840 0.063 0.000 0.826 236 L CB -0.078 42.084 42.059 0.171 0.000 0.941 236 L HN 0.340 nan 8.230 nan 0.000 0.451 237 E N -0.020 120.165 120.200 -0.024 0.000 2.058 237 E HA -0.193 3.127 4.350 -1.716 0.000 0.194 237 E C 2.053 178.594 176.600 -0.097 0.000 0.997 237 E CA 1.846 58.221 56.400 -0.041 0.000 0.801 237 E CB -0.133 29.541 29.700 -0.043 0.000 0.746 237 E HN 0.394 nan 8.360 nan 0.000 0.450 238 T N 0.670 115.126 114.554 -0.163 0.000 2.777 238 T HA -0.131 3.189 4.350 -1.716 0.000 0.266 238 T C 1.827 176.407 174.700 -0.200 0.000 1.040 238 T CA 1.230 63.195 62.100 -0.225 0.000 1.141 238 T CB -0.117 68.478 68.868 -0.455 0.000 0.868 238 T HN -0.041 nan 8.240 nan 0.000 0.444 239 R N 1.733 122.077 120.500 -0.261 0.000 2.189 239 R HA 0.176 3.486 4.340 -1.716 0.000 0.223 239 R C 1.940 177.797 176.300 -0.737 0.000 1.092 239 R CA 1.105 56.934 56.100 -0.451 0.000 0.989 239 R CB -0.689 29.290 30.300 -0.534 0.000 0.876 239 R HN 0.341 nan 8.270 nan 0.000 0.457 240 A N -0.135 122.431 122.820 -0.423 0.000 2.251 240 A HA 0.224 3.515 4.320 -1.716 0.000 0.209 240 A C 0.499 178.034 177.584 -0.081 0.000 1.187 240 A CA -0.150 51.786 52.037 -0.169 0.000 0.823 240 A CB -0.257 18.807 19.000 0.107 0.000 0.846 240 A HN 0.212 nan 8.150 nan 0.000 0.486 241 L N -0.128 121.038 121.223 -0.095 0.000 2.472 241 L HA 0.407 3.717 4.340 -1.716 0.000 0.260 241 L C 1.161 178.018 176.870 -0.021 0.000 1.209 241 L CA -0.182 54.637 54.840 -0.035 0.000 0.817 241 L CB 0.137 42.188 42.059 -0.014 0.000 1.106 241 L HN 0.462 nan 8.230 nan 0.000 0.479 242 E N 0.758 120.954 120.200 -0.006 0.000 2.392 242 E HA 0.401 3.721 4.350 -1.716 0.000 0.264 242 E C 0.800 177.399 176.600 -0.001 0.000 1.024 242 E CA 0.104 56.500 56.400 -0.006 0.000 0.903 242 E CB 0.040 29.735 29.700 -0.007 0.000 0.963 242 E HN 0.766 nan 8.360 nan 0.000 0.432 243 R N 1.127 121.619 120.500 -0.013 0.000 3.188 243 R HA -0.110 3.200 4.340 -1.716 0.000 0.247 243 R C -1.797 174.527 176.300 0.041 0.000 0.918 243 R CA 1.153 57.242 56.100 -0.017 0.000 0.629 243 R CB -2.705 27.579 30.300 -0.026 0.000 1.087 243 R HN 0.796 nan 8.270 nan 0.000 0.462 244 P HA 0.417 nan 4.420 nan 0.000 0.278 244 P C 0.036 177.507 177.300 0.286 0.000 1.258 244 P CA -0.239 62.953 63.100 0.152 0.000 0.811 244 P CB 1.581 33.306 31.700 0.042 0.000 1.063 245 S N 0.225 116.116 115.700 0.319 0.000 2.579 245 S HA 0.012 3.452 4.470 -1.716 0.000 0.275 245 S C 1.194 175.942 174.600 0.246 0.000 1.345 245 S CA -0.130 58.255 58.200 0.309 0.000 1.031 245 S CB -0.239 63.104 63.200 0.238 0.000 0.892 245 S HN 0.508 nan 8.310 nan 0.000 0.529 246 D N 1.555 121.958 120.400 0.006 0.000 2.269 246 D HA -0.084 3.526 4.640 -1.716 0.000 0.208 246 D C 0.370 176.699 176.300 0.047 0.000 0.963 246 D CA 1.178 54.983 54.000 -0.325 0.000 0.864 246 D CB -0.467 39.885 40.800 -0.746 0.000 0.936 246 D HN 0.651 nan 8.370 nan 0.000 0.505 247 H N 0.061 119.294 119.070 0.270 0.000 2.472 247 H HA 0.618 4.143 4.556 -1.718 0.000 0.335 247 H C -0.271 175.324 175.328 0.445 0.000 1.136 247 H CA -0.840 55.438 56.048 0.383 0.000 1.264 247 H CB 1.743 31.725 29.762 0.366 0.000 1.486 247 H HN 0.072 nan 8.280 nan 0.000 0.517 248 A N 3.728 126.811 122.820 0.438 0.000 2.303 248 A HA 0.425 3.716 4.320 -1.716 0.000 0.317 248 A C -2.397 175.240 177.584 0.088 0.000 1.149 248 A CA -1.692 50.458 52.037 0.187 0.000 0.822 248 A CB 0.328 19.439 19.000 0.186 0.000 1.131 248 A HN 0.399 nan 8.150 nan 0.000 0.493 249 P HA 0.301 nan 4.420 nan 0.000 0.269 249 P C -0.835 176.453 177.300 -0.020 0.000 1.215 249 P CA -0.030 62.910 63.100 -0.266 0.000 0.780 249 P CB 0.658 32.022 31.700 -0.559 0.000 0.898 250 V N 2.417 122.378 119.914 0.077 0.000 2.540 250 V HA 0.462 3.553 4.120 -1.716 0.000 0.302 250 V C -0.046 176.102 176.094 0.090 0.000 1.035 250 V CA -0.261 62.100 62.300 0.102 0.000 0.873 250 V CB 2.149 34.065 31.823 0.154 0.000 0.992 250 V HN 0.481 nan 8.190 nan 0.000 0.428 251 T N 3.660 118.253 114.554 0.065 0.000 2.824 251 T HA 0.747 4.067 4.350 -1.716 0.000 0.282 251 T C -0.226 174.486 174.700 0.020 0.000 0.993 251 T CA -0.335 61.798 62.100 0.055 0.000 0.967 251 T CB 1.720 70.605 68.868 0.030 0.000 0.960 251 T HN 0.939 nan 8.240 nan 0.000 0.441 252 A N 2.666 125.491 122.820 0.009 0.000 2.317 252 A HA 0.749 4.040 4.320 -1.716 0.000 0.327 252 A C -0.327 177.081 177.584 -0.293 0.000 1.178 252 A CA -0.702 51.226 52.037 -0.182 0.000 0.817 252 A CB 0.902 19.789 19.000 -0.188 0.000 1.189 252 A HN 0.823 nan 8.150 nan 0.000 0.489 253 E N 1.545 121.470 120.200 -0.458 0.000 2.187 253 E HA 0.629 3.949 4.350 -1.716 0.000 0.268 253 E C -1.786 174.483 176.600 -0.552 0.000 0.896 253 E CA -0.372 55.836 56.400 -0.321 0.000 0.766 253 E CB 0.954 30.581 29.700 -0.122 0.000 1.142 253 E HN 0.496 nan 8.360 nan 0.000 0.408 254 F N 2.153 122.121 119.950 0.030 0.000 2.508 254 F HA 0.395 3.891 4.527 -1.717 0.000 0.325 254 F C -0.229 175.584 175.800 0.021 0.000 1.090 254 F CA -0.879 57.134 58.000 0.022 0.000 0.945 254 F CB 1.871 40.887 39.000 0.026 0.000 1.156 254 F HN 0.312 nan 8.300 nan 0.000 0.463 255 D N 2.019 122.524 120.400 0.174 0.000 2.602 255 D HA 0.446 4.057 4.640 -1.716 0.000 0.245 255 D C -0.910 175.443 176.300 0.088 0.000 1.325 255 D CA 0.261 54.320 54.000 0.098 0.000 0.952 255 D CB 0.547 41.376 40.800 0.048 0.000 1.317 255 D HN 0.607 nan 8.370 nan 0.000 0.577 256 W N 0.000 121.345 121.300 0.075 0.000 2.388 256 W HA 0.000 3.630 4.660 -1.716 0.000 0.303 256 W CA 0.000 57.377 57.345 0.054 0.000 1.226 256 W CB 0.000 29.489 29.460 0.048 0.000 1.126 256 W HN 0.000 nan 8.180 nan 0.000 0.535