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 3gli_1_G DATA FIRST_RESID -9 DATA SEQUENCE GLEVLFQGPH MSYQVLARKW RPQTFADVVG QEHVLTALAN GLSLGRIHHA DATA SEQUENCE YLFSGTRGVG KTSIARLLAK GLNCETGITA TPCGVCDNCR EIEQGRFVDL DATA SEQUENCE IEIDAASRTK VEDTRDLLDN VQYAPARGRF KVYLIDEVHM LSRHSFNALL DATA SEQUENCE KTLEEPPEHV KFLLATTDPQ KLPVTILSRC LQFHLKALDV EQIRHQLEHI DATA SEQUENCE LNEEHIAHEP RALQLLARAA EGSLRDALSL TDQAIASGDG QVSTQAVSAM DATA SEQUENCE LGTLDDDQAL SLVEAMVEAN GERVMALINE AAARGIEWEA LLVEMLGLLH DATA SEQUENCE RIAMVQLSPA ALGNDMAAIE LRMRELARTI PPTDIQLYYQ TLLIGRKELP DATA SEQUENCE YAPDRRMGVE MTLLRALAFH PRM 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 -9 G HA2 0.000 nan 3.960 nan 0.000 0.244 -9 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 -9 G C 0.000 174.929 174.900 0.048 0.000 0.946 -9 G CA 0.000 45.124 45.100 0.040 0.000 0.502 -8 L N 1.594 122.852 121.223 0.059 0.000 2.376 -8 L HA 0.331 4.669 4.340 -0.004 0.000 0.219 -8 L C 2.248 179.199 176.870 0.135 0.000 1.133 -8 L CA 2.300 57.186 54.840 0.076 0.000 0.816 -8 L CB -0.385 41.721 42.059 0.079 0.000 0.933 -8 L HN 0.580 nan 8.230 nan 0.000 0.449 -7 E N -1.181 119.109 120.200 0.151 0.000 2.274 -7 E HA -0.120 4.227 4.350 -0.004 0.000 0.194 -7 E C 2.139 178.870 176.600 0.218 0.000 0.996 -7 E CA 0.914 57.457 56.400 0.239 0.000 0.840 -7 E CB -0.245 29.541 29.700 0.144 0.000 0.772 -7 E HN 0.332 nan 8.360 nan 0.000 0.491 -6 V N 2.044 122.027 119.914 0.115 0.000 2.439 -6 V HA -0.316 3.802 4.120 -0.004 0.000 0.253 -6 V C 2.164 178.285 176.094 0.046 0.000 1.074 -6 V CA 1.698 64.044 62.300 0.077 0.000 1.076 -6 V CB -0.648 31.200 31.823 0.042 0.000 0.664 -6 V HN 0.349 nan 8.190 nan 0.000 0.461 -5 L N -1.557 119.655 121.223 -0.018 0.000 2.042 -5 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 -5 L C 2.347 179.074 176.870 -0.237 0.000 1.076 -5 L CA 1.808 56.533 54.840 -0.191 0.000 0.749 -5 L CB -0.826 41.009 42.059 -0.373 0.000 0.893 -5 L HN 0.266 nan 8.230 nan 0.000 0.432 -4 F N -0.852 119.107 119.950 0.014 0.000 2.512 -4 F HA 0.068 4.592 4.527 -0.004 0.000 0.296 -4 F C 1.606 177.416 175.800 0.016 0.000 1.110 -4 F CA 0.102 58.110 58.000 0.013 0.000 1.446 -4 F CB -0.129 38.879 39.000 0.012 0.000 1.092 -4 F HN 0.036 nan 8.300 nan 0.000 0.554 -3 Q N 1.101 121.015 119.800 0.189 0.000 2.304 -3 Q HA 0.265 4.602 4.340 -0.004 0.000 0.260 -3 Q C 0.605 176.653 176.000 0.079 0.000 0.965 -3 Q CA -0.100 55.777 55.803 0.124 0.000 0.898 -3 Q CB 1.359 30.165 28.738 0.113 0.000 1.196 -3 Q HN 0.316 nan 8.270 nan 0.000 0.402 -2 G N 3.430 112.270 108.800 0.066 0.000 2.588 -2 G HA2 0.346 4.303 3.960 -0.004 0.000 0.278 -2 G HA3 0.346 4.303 3.960 -0.004 0.000 0.278 -2 G C -2.105 172.816 174.900 0.037 0.000 1.307 -2 G CA -0.861 44.265 45.100 0.042 0.000 1.016 -2 G HN 0.429 nan 8.290 nan 0.000 0.503 -1 P HA 0.023 nan 4.420 nan 0.000 0.269 -1 P C -0.284 177.036 177.300 0.033 0.000 1.211 -1 P CA 0.081 63.199 63.100 0.030 0.000 0.781 -1 P CB 0.284 31.987 31.700 0.004 0.000 0.877 0 H N 3.890 122.949 119.070 -0.018 0.000 2.969 0 H HA 0.166 4.719 4.556 -0.004 0.000 0.269 0 H C 0.219 175.516 175.328 -0.052 0.000 1.223 0 H CA -0.208 55.828 56.048 -0.020 0.000 1.400 0 H CB -0.057 29.701 29.762 -0.007 0.000 1.500 0 H HN 0.331 nan 8.280 nan 0.000 0.486 1 M N 2.286 121.761 119.600 -0.208 0.000 2.283 1 M HA 0.335 4.812 4.480 -0.004 0.000 0.314 1 M C -0.188 175.964 176.300 -0.246 0.000 1.153 1 M CA -0.825 54.329 55.300 -0.243 0.000 1.084 1 M CB 1.576 33.915 32.600 -0.434 0.000 1.468 1 M HN 0.366 nan 8.290 nan 0.000 0.474 2 S N 1.168 116.766 115.700 -0.171 0.000 2.640 2 S HA 0.504 4.972 4.470 -0.004 0.000 0.320 2 S C -1.327 173.223 174.600 -0.083 0.000 1.097 2 S CA -0.739 57.418 58.200 -0.070 0.000 1.092 2 S CB 0.269 63.488 63.200 0.030 0.000 0.988 2 S HN 0.620 nan 8.310 nan 0.000 0.470 3 Y N 2.364 122.664 120.300 -0.000 0.000 2.359 3 Y HA 0.241 4.788 4.550 -0.004 0.000 0.330 3 Y C 1.376 177.288 175.900 0.020 0.000 1.143 3 Y CA -0.136 57.973 58.100 0.015 0.000 1.318 3 Y CB 0.591 39.069 38.460 0.030 0.000 1.234 3 Y HN 0.628 nan 8.280 nan 0.000 0.522 4 Q N 1.417 121.315 119.800 0.163 0.000 2.333 4 Q HA 0.059 4.397 4.340 -0.004 0.000 0.299 4 Q C -0.447 175.628 176.000 0.126 0.000 1.067 4 Q CA -0.264 55.598 55.803 0.098 0.000 0.943 4 Q CB 0.573 29.335 28.738 0.039 0.000 1.233 4 Q HN 0.480 nan 8.270 nan 0.000 0.401 5 V N 4.931 124.899 119.914 0.091 0.000 2.681 5 V HA -0.209 3.908 4.120 -0.004 0.000 0.306 5 V C 1.807 177.970 176.094 0.115 0.000 1.077 5 V CA 0.485 62.838 62.300 0.089 0.000 1.224 5 V CB 0.025 31.886 31.823 0.063 0.000 0.879 5 V HN 0.846 nan 8.190 nan 0.000 0.494 6 L N 3.796 125.103 121.223 0.140 0.000 2.042 6 L HA -0.231 4.106 4.340 -0.004 0.000 0.210 6 L C 2.598 179.604 176.870 0.227 0.000 1.076 6 L CA 2.121 57.105 54.840 0.239 0.000 0.749 6 L CB -0.781 41.367 42.059 0.148 0.000 0.893 6 L HN 0.924 nan 8.230 nan 0.000 0.432 7 A N -0.003 122.890 122.820 0.122 0.000 1.908 7 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 7 A C 2.383 180.018 177.584 0.084 0.000 1.181 7 A CA 1.640 53.732 52.037 0.091 0.000 0.627 7 A CB -0.421 18.610 19.000 0.051 0.000 0.818 7 A HN 0.369 nan 8.150 nan 0.000 0.445 8 R N -0.802 119.735 120.500 0.062 0.000 2.051 8 R HA -0.047 4.291 4.340 -0.004 0.000 0.225 8 R C 2.434 178.725 176.300 -0.015 0.000 1.155 8 R CA 1.342 57.454 56.100 0.021 0.000 0.945 8 R CB -0.408 29.898 30.300 0.010 0.000 0.840 8 R HN 0.551 nan 8.270 nan 0.000 0.432 9 K N 0.254 120.628 120.400 -0.045 0.000 2.113 9 K HA -0.183 4.135 4.320 -0.004 0.000 0.208 9 K C 0.810 177.175 176.600 -0.392 0.000 1.047 9 K CA 1.531 57.676 56.287 -0.236 0.000 0.928 9 K CB -0.047 32.272 32.500 -0.302 0.000 0.716 9 K HN 0.230 nan 8.250 nan 0.000 0.446 10 W N 1.990 123.277 121.300 -0.021 0.000 3.364 10 W HA 0.202 4.860 4.660 -0.004 0.000 0.397 10 W C 0.134 176.620 176.519 -0.054 0.000 1.107 10 W CA -0.804 56.517 57.345 -0.041 0.000 1.892 10 W CB 0.195 29.625 29.460 -0.050 0.000 1.027 10 W HN -0.031 nan 8.180 nan 0.000 0.761 11 R N 2.229 122.765 120.500 0.059 0.000 2.489 11 R HA 0.090 4.427 4.340 -0.004 0.000 0.287 11 R C -2.308 173.991 176.300 -0.001 0.000 1.053 11 R CA -1.350 54.758 56.100 0.015 0.000 1.036 11 R CB 0.373 30.658 30.300 -0.025 0.000 0.966 11 R HN -0.173 nan 8.270 nan 0.000 0.432 12 P HA 0.051 nan 4.420 nan 0.000 0.271 12 P C -0.516 176.768 177.300 -0.027 0.000 1.226 12 P CA -0.146 62.947 63.100 -0.011 0.000 0.765 12 P CB 1.305 32.981 31.700 -0.041 0.000 0.835 13 Q N 0.579 120.372 119.800 -0.012 0.000 2.390 13 Q HA 0.097 4.435 4.340 -0.004 0.000 0.216 13 Q C 0.489 176.508 176.000 0.031 0.000 0.916 13 Q CA 1.144 56.940 55.803 -0.012 0.000 0.911 13 Q CB -0.133 28.587 28.738 -0.031 0.000 1.035 13 Q HN 0.371 nan 8.270 nan 0.000 0.541 14 T N 0.735 115.320 114.554 0.053 0.000 2.902 14 T HA 0.343 4.690 4.350 -0.004 0.000 0.283 14 T C 0.890 175.711 174.700 0.202 0.000 1.009 14 T CA -0.529 61.637 62.100 0.109 0.000 1.051 14 T CB 0.693 69.600 68.868 0.065 0.000 0.999 14 T HN 0.006 nan 8.240 nan 0.000 0.474 15 F N 1.270 121.185 119.950 -0.057 0.000 2.115 15 F HA -0.217 4.308 4.527 -0.004 0.000 0.300 15 F C 2.739 178.514 175.800 -0.042 0.000 1.092 15 F CA 0.970 58.934 58.000 -0.059 0.000 1.245 15 F CB -0.191 38.774 39.000 -0.059 0.000 0.995 15 F HN 0.707 nan 8.300 nan 0.000 0.481 16 A N 0.002 122.927 122.820 0.175 0.000 1.986 16 A HA -0.251 4.066 4.320 -0.004 0.000 0.220 16 A C 1.588 179.203 177.584 0.052 0.000 1.171 16 A CA 2.201 54.292 52.037 0.091 0.000 0.640 16 A CB -0.714 18.329 19.000 0.072 0.000 0.811 16 A HN 0.317 nan 8.150 nan 0.000 0.451 17 D N -0.674 119.753 120.400 0.046 0.000 2.348 17 D HA 0.077 4.714 4.640 -0.004 0.000 0.216 17 D C 0.489 176.777 176.300 -0.019 0.000 0.970 17 D CA 0.285 54.294 54.000 0.015 0.000 0.889 17 D CB -0.273 40.545 40.800 0.031 0.000 0.912 17 D HN 0.211 nan 8.370 nan 0.000 0.524 18 V N 1.477 121.368 119.914 -0.039 0.000 2.614 18 V HA 0.058 4.176 4.120 -0.004 0.000 0.291 18 V C 0.598 176.651 176.094 -0.069 0.000 1.049 18 V CA -0.529 61.721 62.300 -0.084 0.000 1.038 18 V CB 1.779 33.501 31.823 -0.169 0.000 0.980 18 V HN -0.173 nan 8.190 nan 0.000 0.481 19 V N 5.556 125.430 119.914 -0.066 0.000 2.498 19 V HA 0.603 4.720 4.120 -0.004 0.000 0.279 19 V C 1.223 177.288 176.094 -0.048 0.000 1.048 19 V CA 0.799 63.071 62.300 -0.048 0.000 0.967 19 V CB 0.328 32.128 31.823 -0.038 0.000 0.988 19 V HN 1.265 nan 8.190 nan 0.000 0.473 20 G N 3.727 112.508 108.800 -0.032 0.000 2.602 20 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.317 20 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.317 20 G C 0.255 175.138 174.900 -0.028 0.000 1.327 20 G CA 0.569 45.662 45.100 -0.012 0.000 0.971 20 G HN 1.008 nan 8.290 nan 0.000 0.540 21 Q N -1.347 118.459 119.800 0.010 0.000 2.502 21 Q HA -0.192 4.146 4.340 -0.004 0.000 0.273 21 Q C 1.273 177.173 176.000 -0.167 0.000 1.127 21 Q CA 1.947 57.710 55.803 -0.068 0.000 0.952 21 Q CB -1.715 26.944 28.738 -0.131 0.000 1.333 21 Q HN 0.927 nan 8.270 nan 0.000 0.494 22 E N -0.493 119.704 120.200 -0.004 0.000 2.152 22 E HA -0.129 4.218 4.350 -0.004 0.000 0.192 22 E C 1.702 178.302 176.600 0.001 0.000 0.983 22 E CA 1.101 57.497 56.400 -0.006 0.000 0.818 22 E CB -0.116 29.616 29.700 0.053 0.000 0.758 22 E HN 0.696 nan 8.360 nan 0.000 0.467 23 H N -0.532 118.565 119.070 0.045 0.000 2.545 23 H HA 0.006 4.560 4.556 -0.004 0.000 0.282 23 H C 1.741 177.148 175.328 0.131 0.000 1.020 23 H CA 0.790 56.892 56.048 0.089 0.000 1.243 23 H CB -0.269 29.552 29.762 0.100 0.000 1.377 23 H HN 0.052 nan 8.280 nan 0.000 0.581 24 V N 1.172 120.805 119.914 -0.470 0.000 2.403 24 V HA -0.100 4.017 4.120 -0.004 0.000 0.239 24 V C 2.949 178.831 176.094 -0.353 0.000 1.041 24 V CA 0.612 62.659 62.300 -0.421 0.000 1.051 24 V CB -0.431 31.098 31.823 -0.489 0.000 0.704 24 V HN 0.182 nan 8.190 nan 0.000 0.472 25 L N 0.072 121.126 121.223 -0.282 0.000 1.956 25 L HA -0.257 4.080 4.340 -0.004 0.000 0.216 25 L C 2.667 179.543 176.870 0.011 0.000 1.073 25 L CA 2.392 57.120 54.840 -0.187 0.000 0.762 25 L CB -1.315 40.634 42.059 -0.182 0.000 0.889 25 L HN 0.359 nan 8.230 nan 0.000 0.433 26 T N -0.039 114.533 114.554 0.031 0.000 2.653 26 T HA -0.307 4.040 4.350 -0.004 0.000 0.268 26 T C 1.903 176.667 174.700 0.106 0.000 1.035 26 T CA 1.755 63.905 62.100 0.084 0.000 1.154 26 T CB -0.423 68.494 68.868 0.082 0.000 0.862 26 T HN 0.509 nan 8.240 nan 0.000 0.441 27 A N 0.763 123.654 122.820 0.120 0.000 1.969 27 A HA 0.070 4.388 4.320 -0.004 0.000 0.218 27 A C 2.331 180.035 177.584 0.199 0.000 1.169 27 A CA 1.010 53.167 52.037 0.200 0.000 0.635 27 A CB -0.671 18.545 19.000 0.359 0.000 0.810 27 A HN 0.471 nan 8.150 nan 0.000 0.445 28 L N -0.889 120.390 121.223 0.093 0.000 1.973 28 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 28 L C 3.163 180.125 176.870 0.154 0.000 1.073 28 L CA 1.116 56.031 54.840 0.126 0.000 0.746 28 L CB -0.974 41.121 42.059 0.060 0.000 0.891 28 L HN 0.431 nan 8.230 nan 0.000 0.433 29 A N 0.817 123.749 122.820 0.187 0.000 1.894 29 A HA -0.330 3.988 4.320 -0.004 0.000 0.220 29 A C 2.040 179.666 177.584 0.069 0.000 1.237 29 A CA 2.723 54.824 52.037 0.106 0.000 0.660 29 A CB -0.943 18.133 19.000 0.127 0.000 0.835 29 A HN 0.509 nan 8.150 nan 0.000 0.461 30 N N -0.375 118.383 118.700 0.096 0.000 2.188 30 N HA -0.061 4.676 4.740 -0.004 0.000 0.184 30 N C 1.824 177.395 175.510 0.102 0.000 1.018 30 N CA 1.426 54.529 53.050 0.088 0.000 0.858 30 N CB -0.863 37.682 38.487 0.096 0.000 0.989 30 N HN 0.516 nan 8.380 nan 0.000 0.426 31 G N 1.122 110.010 108.800 0.146 0.000 2.402 31 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.216 31 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.216 31 G C 1.680 176.653 174.900 0.123 0.000 1.162 31 G CA 0.358 45.560 45.100 0.171 0.000 0.777 31 G HN 0.203 nan 8.290 nan 0.000 0.539 32 L N 0.362 121.643 121.223 0.096 0.000 1.970 32 L HA -0.124 4.213 4.340 -0.004 0.000 0.212 32 L C 3.101 179.994 176.870 0.038 0.000 1.071 32 L CA 1.430 56.299 54.840 0.048 0.000 0.751 32 L CB -0.728 41.328 42.059 -0.004 0.000 0.889 32 L HN 0.288 nan 8.230 nan 0.000 0.432 33 S N 0.008 115.724 115.700 0.026 0.000 2.380 33 S HA -0.184 4.283 4.470 -0.004 0.000 0.229 33 S C 1.313 175.934 174.600 0.035 0.000 1.050 33 S CA 1.390 59.602 58.200 0.021 0.000 1.100 33 S CB -0.332 62.880 63.200 0.020 0.000 0.984 33 S HN 0.280 nan 8.310 nan 0.000 0.434 34 L N 1.393 122.645 121.223 0.048 0.000 3.035 34 L HA 0.316 4.653 4.340 -0.004 0.000 0.232 34 L C 1.371 178.272 176.870 0.052 0.000 1.341 34 L CA 0.052 54.921 54.840 0.047 0.000 1.177 34 L CB -0.627 41.462 42.059 0.050 0.000 1.555 34 L HN 0.495 nan 8.230 nan 0.000 0.473 35 G N 0.996 109.828 108.800 0.054 0.000 2.352 35 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.295 35 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.295 35 G C 0.474 175.407 174.900 0.055 0.000 0.991 35 G CA 0.385 45.521 45.100 0.060 0.000 0.796 35 G HN 0.558 nan 8.290 nan 0.000 0.511 36 R N -0.112 120.424 120.500 0.059 0.000 2.229 36 R HA 0.568 4.905 4.340 -0.004 0.000 0.332 36 R C -0.185 176.152 176.300 0.062 0.000 0.989 36 R CA -0.529 55.585 56.100 0.023 0.000 0.842 36 R CB 1.073 31.392 30.300 0.031 0.000 1.119 36 R HN 0.179 nan 8.270 nan 0.000 0.456 37 I N 3.796 124.375 120.570 0.015 0.000 2.529 37 I HA 0.187 4.354 4.170 -0.004 0.000 0.284 37 I C -0.389 175.799 176.117 0.119 0.000 1.088 37 I CA -0.929 60.467 61.300 0.160 0.000 1.062 37 I CB 1.238 39.300 38.000 0.105 0.000 1.218 37 I HN 0.583 nan 8.210 nan 0.000 0.442 38 H N 3.510 122.705 119.070 0.207 0.000 2.690 38 H HA 0.144 4.698 4.556 -0.004 0.000 0.365 38 H C 1.194 176.611 175.328 0.148 0.000 1.142 38 H CA -0.060 56.016 56.048 0.045 0.000 1.417 38 H CB 0.381 29.932 29.762 -0.352 0.000 1.446 38 H HN 0.601 nan 8.280 nan 0.000 0.599 39 H N 0.100 119.320 119.070 0.250 0.000 2.521 39 H HA 0.333 4.887 4.556 -0.004 0.000 0.286 39 H C 0.005 175.546 175.328 0.356 0.000 1.034 39 H CA 0.484 56.687 56.048 0.257 0.000 1.278 39 H CB 0.362 30.249 29.762 0.207 0.000 1.386 39 H HN 0.565 nan 8.280 nan 0.000 0.567 40 A N 0.116 122.889 122.820 -0.078 0.000 2.532 40 A HA 0.501 4.819 4.320 -0.004 0.000 0.296 40 A C -1.954 175.644 177.584 0.024 0.000 1.058 40 A CA -0.849 51.276 52.037 0.147 0.000 0.729 40 A CB 0.836 19.908 19.000 0.119 0.000 1.285 40 A HN 0.187 nan 8.150 nan 0.000 0.396 41 Y N 1.003 121.314 120.300 0.019 0.000 2.468 41 Y HA 0.723 5.270 4.550 -0.004 0.000 0.342 41 Y C -0.253 175.605 175.900 -0.070 0.000 1.021 41 Y CA -1.326 56.727 58.100 -0.078 0.000 1.079 41 Y CB 2.133 40.574 38.460 -0.032 0.000 1.226 41 Y HN 0.633 nan 8.280 nan 0.000 0.460 42 L N 3.951 125.108 121.223 -0.110 0.000 2.349 42 L HA 0.630 4.967 4.340 -0.004 0.000 0.278 42 L C -1.982 174.804 176.870 -0.140 0.000 0.996 42 L CA -1.093 53.731 54.840 -0.027 0.000 0.825 42 L CB 0.304 42.352 42.059 -0.019 0.000 1.243 42 L HN 0.412 nan 8.230 nan 0.000 0.412 43 F N 3.975 124.023 119.950 0.163 0.000 2.402 43 F HA 0.654 5.178 4.527 -0.004 0.000 0.355 43 F C 0.652 176.511 175.800 0.098 0.000 1.123 43 F CA -0.298 57.784 58.000 0.137 0.000 1.021 43 F CB 1.743 40.790 39.000 0.079 0.000 1.160 43 F HN 0.616 nan 8.300 nan 0.000 0.451 44 S N 1.512 117.347 115.700 0.225 0.000 2.759 44 S HA 1.031 5.499 4.470 -0.004 0.000 0.310 44 S C -0.070 174.522 174.600 -0.014 0.000 1.123 44 S CA -0.479 57.815 58.200 0.157 0.000 0.959 44 S CB 1.889 65.226 63.200 0.230 0.000 1.172 44 S HN 1.314 nan 8.310 nan 0.000 0.539 45 G N -0.038 108.726 108.800 -0.061 0.000 2.343 45 G HA2 0.274 4.232 3.960 -0.004 0.000 0.562 45 G HA3 0.274 4.232 3.960 -0.004 0.000 0.562 45 G C -0.746 174.128 174.900 -0.043 0.000 1.269 45 G CA -0.465 44.488 45.100 -0.246 0.000 1.011 45 G HN 1.260 nan 8.290 nan 0.000 0.498 46 T N 0.874 115.404 114.554 -0.040 0.000 2.882 46 T HA 0.574 4.921 4.350 -0.004 0.000 0.287 46 T C 0.766 175.465 174.700 -0.002 0.000 0.992 46 T CA -0.187 61.913 62.100 -0.000 0.000 1.076 46 T CB 1.291 70.164 68.868 0.009 0.000 0.961 46 T HN 1.387 nan 8.240 nan 0.000 0.490 47 R N 1.207 121.712 120.500 0.008 0.000 3.342 47 R HA -0.095 4.242 4.340 -0.004 0.000 0.216 47 R C 0.727 177.027 176.300 0.000 0.000 0.720 47 R CA 0.912 57.018 56.100 0.009 0.000 0.995 47 R CB -1.941 28.365 30.300 0.011 0.000 0.982 47 R HN 1.553 nan 8.270 nan 0.000 0.358 48 G N 1.863 110.662 108.800 -0.002 0.000 2.272 48 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.280 48 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.280 48 G C 0.256 175.145 174.900 -0.020 0.000 1.067 48 G CA 0.009 45.103 45.100 -0.010 0.000 0.902 48 G HN 0.583 nan 8.290 nan 0.000 0.500 49 V N -1.297 118.601 119.914 -0.028 0.000 3.556 49 V HA 0.584 4.701 4.120 -0.004 0.000 0.287 49 V C 1.920 177.980 176.094 -0.056 0.000 1.422 49 V CA 1.448 63.727 62.300 -0.036 0.000 1.038 49 V CB 0.634 32.437 31.823 -0.034 0.000 0.850 49 V HN 1.684 nan 8.190 nan 0.000 0.437 50 G N -0.268 108.492 108.800 -0.067 0.000 3.259 50 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.217 50 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.217 50 G C 0.893 175.708 174.900 -0.140 0.000 0.993 50 G CA 0.231 45.266 45.100 -0.110 0.000 0.836 50 G HN 0.266 nan 8.290 nan 0.000 0.514 51 K N 0.277 120.625 120.400 -0.086 0.000 2.005 51 K HA -0.225 4.093 4.320 -0.004 0.000 0.229 51 K C 2.340 178.818 176.600 -0.204 0.000 1.050 51 K CA 2.529 58.772 56.287 -0.073 0.000 0.994 51 K CB -0.619 31.899 32.500 0.029 0.000 0.736 51 K HN 0.304 nan 8.250 nan 0.000 0.448 52 T N 0.497 114.973 114.554 -0.131 0.000 2.942 52 T HA -0.034 4.313 4.350 -0.004 0.000 0.265 52 T C 2.083 176.664 174.700 -0.199 0.000 1.062 52 T CA 1.079 63.088 62.100 -0.152 0.000 1.139 52 T CB -0.053 68.776 68.868 -0.065 0.000 0.883 52 T HN 0.160 nan 8.240 nan 0.000 0.468 53 S N 1.052 116.647 115.700 -0.175 0.000 2.382 53 S HA 0.059 4.527 4.470 -0.004 0.000 0.228 53 S C 1.964 176.415 174.600 -0.249 0.000 1.027 53 S CA 0.717 58.816 58.200 -0.169 0.000 0.991 53 S CB -0.284 62.839 63.200 -0.128 0.000 0.823 53 S HN 0.422 nan 8.310 nan 0.000 0.469 54 I N 1.252 121.609 120.570 -0.355 0.000 2.286 54 I HA -0.145 4.022 4.170 -0.004 0.000 0.245 54 I C 2.703 178.461 176.117 -0.598 0.000 1.104 54 I CA 0.895 61.894 61.300 -0.502 0.000 1.397 54 I CB -0.615 37.040 38.000 -0.574 0.000 1.072 54 I HN 0.260 nan 8.210 nan 0.000 0.417 55 A N 1.180 123.559 122.820 -0.734 0.000 1.873 55 A HA -0.267 4.051 4.320 -0.004 0.000 0.218 55 A C 2.374 179.775 177.584 -0.305 0.000 1.193 55 A CA 1.776 53.441 52.037 -0.619 0.000 0.629 55 A CB -0.721 18.021 19.000 -0.429 0.000 0.826 55 A HN 0.318 nan 8.150 nan 0.000 0.447 56 R N -0.720 119.643 120.500 -0.229 0.000 2.096 56 R HA -0.144 4.194 4.340 -0.004 0.000 0.240 56 R C 2.176 178.394 176.300 -0.136 0.000 1.139 56 R CA 1.673 57.681 56.100 -0.154 0.000 0.952 56 R CB -0.668 29.558 30.300 -0.123 0.000 0.854 56 R HN 0.549 nan 8.270 nan 0.000 0.436 57 L N 0.383 121.527 121.223 -0.132 0.000 1.990 57 L HA -0.248 4.089 4.340 -0.004 0.000 0.213 57 L C 2.491 179.407 176.870 0.076 0.000 1.072 57 L CA 1.019 55.863 54.840 0.008 0.000 0.755 57 L CB -0.529 41.527 42.059 -0.005 0.000 0.889 57 L HN 0.221 nan 8.230 nan 0.000 0.432 58 L N 0.084 121.293 121.223 -0.024 0.000 2.129 58 L HA -0.213 4.124 4.340 -0.004 0.000 0.212 58 L C 2.572 179.381 176.870 -0.101 0.000 1.087 58 L CA 2.002 56.820 54.840 -0.037 0.000 0.757 58 L CB -0.703 41.277 42.059 -0.132 0.000 0.896 58 L HN 0.193 nan 8.230 nan 0.000 0.434 59 A N -0.853 121.893 122.820 -0.123 0.000 1.873 59 A HA -0.218 4.100 4.320 -0.004 0.000 0.215 59 A C 2.329 179.809 177.584 -0.173 0.000 1.186 59 A CA 1.814 53.761 52.037 -0.149 0.000 0.616 59 A CB -0.453 18.451 19.000 -0.160 0.000 0.823 59 A HN 0.464 nan 8.150 nan 0.000 0.442 60 K N -0.813 119.492 120.400 -0.159 0.000 2.009 60 K HA -0.138 4.179 4.320 -0.004 0.000 0.210 60 K C 2.093 178.610 176.600 -0.138 0.000 1.049 60 K CA 1.324 57.510 56.287 -0.168 0.000 0.929 60 K CB -0.546 31.888 32.500 -0.109 0.000 0.714 60 K HN 0.472 nan 8.250 nan 0.000 0.440 61 G N 1.072 109.803 108.800 -0.115 0.000 2.448 61 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.219 61 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.219 61 G C 1.423 176.265 174.900 -0.097 0.000 1.127 61 G CA 0.404 45.414 45.100 -0.150 0.000 0.766 61 G HN 0.102 nan 8.290 nan 0.000 0.552 62 L N -0.210 120.963 121.223 -0.083 0.000 2.179 62 L HA 0.082 4.420 4.340 -0.004 0.000 0.208 62 L C 1.733 178.667 176.870 0.106 0.000 1.096 62 L CA 0.755 55.580 54.840 -0.025 0.000 0.779 62 L CB -0.049 41.936 42.059 -0.124 0.000 0.922 62 L HN 0.141 nan 8.230 nan 0.000 0.443 63 N N -1.670 117.039 118.700 0.015 0.000 2.184 63 N HA 0.043 4.780 4.740 -0.004 0.000 0.206 63 N C 0.122 175.627 175.510 -0.010 0.000 1.151 63 N CA -0.130 52.943 53.050 0.037 0.000 0.878 63 N CB 0.088 38.548 38.487 -0.045 0.000 1.014 63 N HN 0.109 nan 8.380 nan 0.000 0.512 64 C N 1.466 120.741 119.300 -0.043 0.000 2.597 64 C HA -0.022 4.436 4.460 -0.004 0.000 0.412 64 C C 2.003 176.989 174.990 -0.007 0.000 1.348 64 C CA 0.114 59.104 59.018 -0.047 0.000 1.769 64 C CB 0.035 27.736 27.740 -0.065 0.000 2.641 64 C HN 0.482 nan 8.230 nan 0.000 0.612 65 E N 0.920 121.120 120.200 0.001 0.000 2.268 65 E HA -0.135 4.212 4.350 -0.004 0.000 0.195 65 E C 1.935 178.537 176.600 0.003 0.000 0.995 65 E CA 1.637 58.046 56.400 0.015 0.000 0.836 65 E CB 0.025 29.738 29.700 0.022 0.000 0.763 65 E HN 0.991 nan 8.360 nan 0.000 0.491 66 T N -1.983 112.565 114.554 -0.009 0.000 3.118 66 T HA 0.237 4.585 4.350 -0.004 0.000 0.260 66 T C 0.866 175.560 174.700 -0.010 0.000 1.139 66 T CA 0.287 62.379 62.100 -0.013 0.000 1.085 66 T CB 0.352 69.206 68.868 -0.024 0.000 0.934 66 T HN 0.247 nan 8.240 nan 0.000 0.518 67 G N 0.962 109.760 108.800 -0.003 0.000 2.423 67 G HA2 0.037 3.994 3.960 -0.004 0.000 0.684 67 G HA3 0.037 3.994 3.960 -0.004 0.000 0.684 67 G C -0.804 174.102 174.900 0.010 0.000 1.309 67 G CA -0.826 44.279 45.100 0.008 0.000 0.950 67 G HN 0.455 nan 8.290 nan 0.000 0.587 68 I N 1.700 122.293 120.570 0.039 0.000 2.691 68 I HA 0.301 4.469 4.170 -0.004 0.000 0.288 68 I C 0.990 177.099 176.117 -0.012 0.000 1.143 68 I CA 0.857 62.182 61.300 0.042 0.000 1.364 68 I CB 0.192 38.254 38.000 0.104 0.000 1.435 68 I HN 0.572 nan 8.210 nan 0.000 0.551 69 T N 3.962 118.477 114.554 -0.065 0.000 2.906 69 T HA 0.565 4.912 4.350 -0.004 0.000 0.295 69 T C 0.797 175.368 174.700 -0.214 0.000 1.061 69 T CA -0.144 61.889 62.100 -0.111 0.000 1.000 69 T CB 1.846 70.648 68.868 -0.110 0.000 1.103 69 T HN 0.556 nan 8.240 nan 0.000 0.486 70 A N 1.860 124.537 122.820 -0.238 0.000 2.014 70 A HA 0.158 4.476 4.320 -0.004 0.000 0.218 70 A C 1.401 178.590 177.584 -0.659 0.000 1.163 70 A CA 1.471 53.254 52.037 -0.423 0.000 0.652 70 A CB -0.551 18.314 19.000 -0.225 0.000 0.808 70 A HN 0.944 nan 8.150 nan 0.000 0.449 71 T N -0.445 113.885 114.554 -0.373 0.000 3.368 71 T HA 0.461 4.808 4.350 -0.004 0.000 0.321 71 T C -2.722 171.842 174.700 -0.226 0.000 1.830 71 T CA -2.027 59.895 62.100 -0.296 0.000 1.494 71 T CB 0.392 69.168 68.868 -0.153 0.000 1.045 71 T HN 0.151 nan 8.240 nan 0.000 0.729 72 P HA 0.045 nan 4.420 nan 0.000 0.266 72 P C 1.482 178.722 177.300 -0.100 0.000 1.193 72 P CA -0.361 62.642 63.100 -0.162 0.000 0.770 72 P CB 0.642 32.248 31.700 -0.157 0.000 0.836 73 C N 0.377 119.634 119.300 -0.072 0.000 2.467 73 C HA 0.261 4.719 4.460 -0.004 0.000 0.279 73 C C 1.822 176.790 174.990 -0.035 0.000 1.347 73 C CA 0.676 59.666 59.018 -0.046 0.000 1.748 73 C CB -1.683 26.036 27.740 -0.035 0.000 1.977 73 C HN 0.769 nan 8.230 nan 0.000 0.501 74 G N 0.516 109.292 108.800 -0.041 0.000 2.198 74 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.260 74 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.260 74 G C 0.555 175.440 174.900 -0.025 0.000 1.025 74 G CA 0.969 46.049 45.100 -0.034 0.000 0.769 74 G HN 1.842 nan 8.290 nan 0.000 0.507 75 V N -4.048 115.853 119.914 -0.021 0.000 3.400 75 V HA 0.332 4.449 4.120 -0.004 0.000 0.281 75 V C 1.533 177.624 176.094 -0.006 0.000 1.617 75 V CA 0.548 62.840 62.300 -0.012 0.000 1.044 75 V CB -0.911 30.906 31.823 -0.010 0.000 0.858 75 V HN 1.308 nan 8.190 nan 0.000 0.425 76 C N -0.111 119.186 119.300 -0.006 0.000 2.563 76 C HA 0.506 4.963 4.460 -0.004 0.000 0.358 76 C C 1.788 176.793 174.990 0.024 0.000 1.336 76 C CA 0.447 59.469 59.018 0.008 0.000 2.454 76 C CB 0.764 28.509 27.740 0.007 0.000 2.448 76 C HN 0.491 nan 8.230 nan 0.000 0.670 77 D N 0.937 121.362 120.400 0.042 0.000 2.133 77 D HA -0.131 4.506 4.640 -0.004 0.000 0.195 77 D C 1.800 178.176 176.300 0.126 0.000 0.997 77 D CA 1.818 55.858 54.000 0.067 0.000 0.840 77 D CB -0.295 40.541 40.800 0.060 0.000 0.947 77 D HN 0.652 nan 8.370 nan 0.000 0.452 78 N N -0.106 118.682 118.700 0.148 0.000 2.058 78 N HA -0.107 4.630 4.740 -0.004 0.000 0.191 78 N C 2.036 177.512 175.510 -0.058 0.000 1.037 78 N CA 0.756 53.908 53.050 0.170 0.000 0.848 78 N CB -0.850 37.692 38.487 0.092 0.000 1.021 78 N HN 0.219 nan 8.380 nan 0.000 0.422 79 C N 0.717 119.978 119.300 -0.065 0.000 2.429 79 C HA 0.018 4.476 4.460 -0.004 0.000 0.277 79 C C 2.598 177.557 174.990 -0.052 0.000 1.262 79 C CA 0.413 59.378 59.018 -0.090 0.000 1.733 79 C CB -0.838 26.863 27.740 -0.065 0.000 2.010 79 C HN 0.454 nan 8.230 nan 0.000 0.483 80 R N 0.391 120.883 120.500 -0.014 0.000 2.119 80 R HA -0.062 4.276 4.340 -0.004 0.000 0.222 80 R C 2.080 178.394 176.300 0.023 0.000 1.088 80 R CA 0.901 56.999 56.100 -0.003 0.000 0.984 80 R CB -0.228 30.073 30.300 0.003 0.000 0.884 80 R HN 0.634 nan 8.270 nan 0.000 0.447 81 E N 0.656 120.901 120.200 0.075 0.000 2.077 81 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 81 E C 1.908 178.583 176.600 0.124 0.000 0.989 81 E CA 1.115 57.604 56.400 0.149 0.000 0.800 81 E CB 0.022 29.925 29.700 0.339 0.000 0.746 81 E HN 0.299 nan 8.360 nan 0.000 0.452 82 I N 0.809 121.398 120.570 0.031 0.000 2.133 82 I HA -0.250 3.917 4.170 -0.004 0.000 0.238 82 I C 2.686 178.782 176.117 -0.035 0.000 1.074 82 I CA 1.138 62.410 61.300 -0.048 0.000 1.342 82 I CB -0.421 37.444 38.000 -0.225 0.000 1.053 82 I HN 0.155 nan 8.210 nan 0.000 0.404 83 E N 0.835 121.006 120.200 -0.048 0.000 2.114 83 E HA -0.315 4.033 4.350 -0.004 0.000 0.199 83 E C 2.191 178.773 176.600 -0.030 0.000 1.008 83 E CA 1.533 57.907 56.400 -0.044 0.000 0.810 83 E CB 0.060 29.733 29.700 -0.046 0.000 0.739 83 E HN 0.408 nan 8.360 nan 0.000 0.456 84 Q N -0.935 118.858 119.800 -0.011 0.000 1.967 84 Q HA -0.089 4.248 4.340 -0.004 0.000 0.202 84 Q C 1.905 177.904 176.000 -0.001 0.000 0.985 84 Q CA 1.999 57.799 55.803 -0.004 0.000 0.839 84 Q CB -0.145 28.600 28.738 0.012 0.000 0.906 84 Q HN 0.561 nan 8.270 nan 0.000 0.423 85 G N -1.191 107.618 108.800 0.016 0.000 2.902 85 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.215 85 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.215 85 G C 0.025 174.947 174.900 0.038 0.000 0.976 85 G CA -0.515 44.596 45.100 0.017 0.000 0.794 85 G HN 0.109 nan 8.290 nan 0.000 0.557 86 R N 0.201 120.733 120.500 0.054 0.000 2.415 86 R HA 0.474 4.812 4.340 -0.004 0.000 0.292 86 R C -1.727 174.634 176.300 0.101 0.000 1.295 86 R CA -0.522 55.611 56.100 0.055 0.000 1.137 86 R CB 0.903 31.212 30.300 0.016 0.000 1.135 86 R HN 0.162 nan 8.270 nan 0.000 0.560 87 F N 2.464 122.393 119.950 -0.034 0.000 2.449 87 F HA 0.170 4.695 4.527 -0.004 0.000 0.342 87 F C 1.245 177.020 175.800 -0.041 0.000 1.127 87 F CA -0.722 57.257 58.000 -0.035 0.000 0.975 87 F CB 1.284 40.263 39.000 -0.036 0.000 1.146 87 F HN 0.096 nan 8.300 nan 0.000 0.444 88 V N 3.275 122.799 119.914 -0.649 0.000 2.250 88 V HA -0.327 3.790 4.120 -0.004 0.000 0.253 88 V C 1.062 176.991 176.094 -0.275 0.000 1.065 88 V CA 2.295 64.341 62.300 -0.423 0.000 1.039 88 V CB -0.372 31.181 31.823 -0.450 0.000 0.647 88 V HN 0.708 nan 8.190 nan 0.000 0.446 89 D N -0.103 120.098 120.400 -0.332 0.000 2.587 89 D HA 0.229 4.866 4.640 -0.004 0.000 0.233 89 D C -0.196 176.299 176.300 0.324 0.000 1.213 89 D CA -0.032 54.015 54.000 0.079 0.000 0.827 89 D CB 0.736 41.632 40.800 0.160 0.000 1.006 89 D HN 0.181 nan 8.370 nan 0.000 0.490 90 L N 1.708 123.150 121.223 0.365 0.000 2.387 90 L HA 0.386 4.723 4.340 -0.004 0.000 0.259 90 L C -0.672 176.204 176.870 0.011 0.000 1.050 90 L CA -0.654 54.274 54.840 0.146 0.000 0.922 90 L CB 0.334 42.474 42.059 0.136 0.000 1.280 90 L HN -0.102 nan 8.230 nan 0.000 0.449 91 I N 3.105 123.603 120.570 -0.119 0.000 2.294 91 I HA 0.227 4.394 4.170 -0.004 0.000 0.295 91 I C 0.455 176.556 176.117 -0.026 0.000 1.098 91 I CA 0.036 61.264 61.300 -0.121 0.000 1.277 91 I CB 0.486 38.278 38.000 -0.345 0.000 1.434 91 I HN 0.530 nan 8.210 nan 0.000 0.498 92 E N 6.797 127.008 120.200 0.018 0.000 2.063 92 E HA 0.312 4.660 4.350 -0.004 0.000 0.265 92 E C -0.773 175.864 176.600 0.062 0.000 0.919 92 E CA -0.949 55.478 56.400 0.044 0.000 0.756 92 E CB 0.784 30.497 29.700 0.022 0.000 1.120 92 E HN 0.388 nan 8.360 nan 0.000 0.414 93 I N 3.717 124.346 120.570 0.099 0.000 2.441 93 I HA -0.005 4.162 4.170 -0.004 0.000 0.287 93 I C 0.357 176.507 176.117 0.056 0.000 1.049 93 I CA -0.404 60.948 61.300 0.088 0.000 1.381 93 I CB 1.061 39.135 38.000 0.123 0.000 1.409 93 I HN 0.447 nan 8.210 nan 0.000 0.523 94 D N 6.146 126.566 120.400 0.033 0.000 2.508 94 D HA 0.233 4.871 4.640 -0.004 0.000 0.224 94 D C 1.132 177.428 176.300 -0.006 0.000 1.171 94 D CA -0.017 53.992 54.000 0.014 0.000 1.006 94 D CB 0.519 41.325 40.800 0.009 0.000 1.073 94 D HN 0.615 nan 8.370 nan 0.000 0.513 95 A N 3.055 125.866 122.820 -0.015 0.000 2.139 95 A HA -0.091 4.226 4.320 -0.004 0.000 0.221 95 A C 2.039 179.568 177.584 -0.092 0.000 1.159 95 A CA 1.697 53.701 52.037 -0.055 0.000 0.662 95 A CB -0.180 18.779 19.000 -0.068 0.000 0.796 95 A HN 0.550 nan 8.150 nan 0.000 0.463 96 A N -0.440 122.332 122.820 -0.079 0.000 2.030 96 A HA 0.139 4.457 4.320 -0.004 0.000 0.215 96 A C 2.269 179.824 177.584 -0.048 0.000 1.164 96 A CA 1.549 53.535 52.037 -0.086 0.000 0.697 96 A CB -0.338 18.623 19.000 -0.064 0.000 0.827 96 A HN 0.782 nan 8.150 nan 0.000 0.457 97 S N -0.973 114.708 115.700 -0.032 0.000 2.497 97 S HA 0.212 4.679 4.470 -0.004 0.000 0.221 97 S C 0.894 175.480 174.600 -0.023 0.000 1.037 97 S CA -0.325 57.864 58.200 -0.020 0.000 0.920 97 S CB 0.089 63.284 63.200 -0.008 0.000 0.800 97 S HN 0.420 nan 8.310 nan 0.000 0.505 98 R N 2.212 122.695 120.500 -0.028 0.000 2.396 98 R HA 0.346 4.684 4.340 -0.004 0.000 0.292 98 R C 0.232 176.500 176.300 -0.053 0.000 1.240 98 R CA 0.389 56.472 56.100 -0.028 0.000 1.270 98 R CB 0.803 31.098 30.300 -0.009 0.000 1.108 98 R HN 0.561 nan 8.270 nan 0.000 0.573 99 T N -2.301 112.214 114.554 -0.065 0.000 2.955 99 T HA 0.155 4.502 4.350 -0.004 0.000 0.251 99 T C 0.761 175.405 174.700 -0.092 0.000 1.002 99 T CA -0.138 61.900 62.100 -0.103 0.000 0.970 99 T CB 0.536 69.343 68.868 -0.101 0.000 1.091 99 T HN 0.145 nan 8.240 nan 0.000 0.495 100 K N 0.876 121.240 120.400 -0.059 0.000 2.286 100 K HA 0.332 4.649 4.320 -0.004 0.000 0.256 100 K C 1.074 177.646 176.600 -0.046 0.000 0.999 100 K CA -0.135 56.123 56.287 -0.049 0.000 0.908 100 K CB 0.871 33.348 32.500 -0.039 0.000 0.981 100 K HN -0.125 nan 8.250 nan 0.000 0.500 101 V N 1.311 121.202 119.914 -0.038 0.000 2.407 101 V HA -0.182 3.936 4.120 -0.004 0.000 0.245 101 V C 2.154 178.241 176.094 -0.012 0.000 1.041 101 V CA 1.651 63.940 62.300 -0.018 0.000 1.040 101 V CB -0.519 31.308 31.823 0.006 0.000 0.671 101 V HN 0.849 nan 8.190 nan 0.000 0.455 102 E N 0.402 120.591 120.200 -0.017 0.000 2.172 102 E HA -0.356 3.991 4.350 -0.004 0.000 0.213 102 E C 1.643 178.244 176.600 0.001 0.000 1.051 102 E CA 2.406 58.802 56.400 -0.007 0.000 0.860 102 E CB -0.098 29.595 29.700 -0.012 0.000 0.755 102 E HN 0.662 nan 8.360 nan 0.000 0.462 103 D N -1.506 118.892 120.400 -0.004 0.000 2.249 103 D HA -0.040 4.598 4.640 -0.004 0.000 0.205 103 D C 1.713 178.020 176.300 0.012 0.000 0.962 103 D CA 1.207 55.209 54.000 0.005 0.000 0.860 103 D CB -0.052 40.746 40.800 -0.003 0.000 0.955 103 D HN 0.143 nan 8.370 nan 0.000 0.505 104 T N -0.095 114.457 114.554 -0.003 0.000 2.851 104 T HA -0.018 4.329 4.350 -0.004 0.000 0.262 104 T C 1.917 176.625 174.700 0.015 0.000 1.043 104 T CA 0.593 62.692 62.100 -0.002 0.000 1.140 104 T CB 0.061 68.909 68.868 -0.033 0.000 0.872 104 T HN 0.037 nan 8.240 nan 0.000 0.446 105 R N 0.893 121.403 120.500 0.017 0.000 2.096 105 R HA -0.083 4.254 4.340 -0.004 0.000 0.235 105 R C 1.916 178.241 176.300 0.042 0.000 1.127 105 R CA 1.430 57.547 56.100 0.027 0.000 0.968 105 R CB -0.112 30.204 30.300 0.026 0.000 0.861 105 R HN 0.272 nan 8.270 nan 0.000 0.440 106 D N 0.039 120.464 120.400 0.042 0.000 2.249 106 D HA -0.090 4.548 4.640 -0.004 0.000 0.205 106 D C 1.655 178.001 176.300 0.076 0.000 0.962 106 D CA 0.472 54.505 54.000 0.054 0.000 0.860 106 D CB 0.023 40.847 40.800 0.041 0.000 0.955 106 D HN 0.066 nan 8.370 nan 0.000 0.505 107 L N 0.207 121.476 121.223 0.077 0.000 2.141 107 L HA -0.032 4.306 4.340 -0.004 0.000 0.209 107 L C 1.596 178.537 176.870 0.119 0.000 1.094 107 L CA 1.431 56.342 54.840 0.118 0.000 0.763 107 L CB -0.089 42.040 42.059 0.116 0.000 0.908 107 L HN -0.016 nan 8.230 nan 0.000 0.437 108 L N -1.089 120.175 121.223 0.068 0.000 2.607 108 L HA 0.104 4.442 4.340 -0.004 0.000 0.228 108 L C 1.315 178.240 176.870 0.093 0.000 1.123 108 L CA -0.219 54.649 54.840 0.048 0.000 0.890 108 L CB -0.512 41.554 42.059 0.013 0.000 1.103 108 L HN 0.143 nan 8.230 nan 0.000 0.468 109 D N 0.432 120.904 120.400 0.120 0.000 2.162 109 D HA -0.109 4.528 4.640 -0.004 0.000 0.203 109 D C 1.670 178.129 176.300 0.266 0.000 0.967 109 D CA 1.004 55.098 54.000 0.156 0.000 0.840 109 D CB 0.040 40.924 40.800 0.140 0.000 0.972 109 D HN 0.129 nan 8.370 nan 0.000 0.482 110 N N 0.252 119.117 118.700 0.275 0.000 2.461 110 N HA -0.061 4.677 4.740 -0.004 0.000 0.188 110 N C 1.588 177.349 175.510 0.419 0.000 1.134 110 N CA -0.028 53.255 53.050 0.388 0.000 0.878 110 N CB 0.313 38.941 38.487 0.234 0.000 0.972 110 N HN 0.024 nan 8.380 nan 0.000 0.456 111 V N 0.423 120.518 119.914 0.302 0.000 2.515 111 V HA -0.217 3.901 4.120 -0.004 0.000 0.250 111 V C 2.267 178.508 176.094 0.244 0.000 1.058 111 V CA 1.693 64.156 62.300 0.271 0.000 1.064 111 V CB -0.072 31.783 31.823 0.053 0.000 0.675 111 V HN 0.208 nan 8.190 nan 0.000 0.461 112 Q N 0.096 120.002 119.800 0.176 0.000 2.083 112 Q HA -0.078 4.259 4.340 -0.004 0.000 0.198 112 Q C 0.374 176.450 176.000 0.126 0.000 0.969 112 Q CA 1.085 56.939 55.803 0.085 0.000 0.838 112 Q CB -0.548 28.101 28.738 -0.147 0.000 0.900 112 Q HN 0.698 nan 8.270 nan 0.000 0.436 113 Y N 0.789 121.213 120.300 0.207 0.000 2.702 113 Y HA 0.203 4.751 4.550 -0.004 0.000 0.336 113 Y C 0.761 176.761 175.900 0.167 0.000 1.235 113 Y CA -0.167 58.014 58.100 0.136 0.000 1.492 113 Y CB 0.018 38.533 38.460 0.091 0.000 1.308 113 Y HN 0.178 nan 8.280 nan 0.000 0.589 114 A N 6.004 128.901 122.820 0.128 0.000 2.483 114 A HA 0.210 4.527 4.320 -0.004 0.000 0.238 114 A C -2.128 175.533 177.584 0.128 0.000 1.070 114 A CA -1.321 50.716 52.037 -0.000 0.000 0.770 114 A CB -0.601 18.341 19.000 -0.096 0.000 1.008 114 A HN 0.554 nan 8.150 nan 0.000 0.497 115 P HA 0.198 nan 4.420 nan 0.000 0.271 115 P C 0.540 177.855 177.300 0.025 0.000 1.226 115 P CA 0.524 63.687 63.100 0.105 0.000 0.765 115 P CB 1.199 32.978 31.700 0.133 0.000 0.835 116 A N 5.261 128.071 122.820 -0.016 0.000 1.897 116 A HA -0.124 4.193 4.320 -0.004 0.000 0.215 116 A C 2.139 179.678 177.584 -0.076 0.000 1.181 116 A CA 1.107 53.111 52.037 -0.054 0.000 0.620 116 A CB -0.369 18.581 19.000 -0.083 0.000 0.821 116 A HN 0.401 nan 8.150 nan 0.000 0.443 117 R N -1.384 119.044 120.500 -0.120 0.000 2.225 117 R HA 0.207 4.544 4.340 -0.004 0.000 0.194 117 R C 0.817 177.125 176.300 0.012 0.000 0.957 117 R CA 0.920 56.944 56.100 -0.128 0.000 1.042 117 R CB 0.556 30.626 30.300 -0.383 0.000 1.004 117 R HN 0.500 nan 8.270 nan 0.000 0.509 118 G N -0.906 107.944 108.800 0.084 0.000 2.788 118 G HA2 0.275 4.233 3.960 -0.004 0.000 0.293 118 G HA3 0.275 4.233 3.960 -0.004 0.000 0.293 118 G C 0.072 175.025 174.900 0.089 0.000 1.392 118 G CA -0.673 44.528 45.100 0.168 0.000 0.810 118 G HN -0.075 nan 8.290 nan 0.000 0.508 119 R N -1.237 119.300 120.500 0.062 0.000 2.105 119 R HA 0.020 4.357 4.340 -0.004 0.000 0.239 119 R C -0.228 175.884 176.300 -0.313 0.000 1.135 119 R CA 1.243 57.261 56.100 -0.137 0.000 0.967 119 R CB -0.138 30.114 30.300 -0.080 0.000 0.861 119 R HN 0.278 nan 8.270 nan 0.000 0.442 120 F N -0.350 119.657 119.950 0.096 0.000 2.591 120 F HA 0.316 4.840 4.527 -0.004 0.000 0.309 120 F C -0.289 175.551 175.800 0.068 0.000 1.098 120 F CA -1.168 56.883 58.000 0.086 0.000 0.937 120 F CB 1.829 40.857 39.000 0.046 0.000 1.250 120 F HN -0.366 nan 8.300 nan 0.000 0.447 121 K N 2.575 123.119 120.400 0.240 0.000 2.292 121 K HA 0.473 4.791 4.320 -0.004 0.000 0.290 121 K C -1.149 175.433 176.600 -0.030 0.000 1.083 121 K CA -0.161 56.164 56.287 0.063 0.000 0.918 121 K CB 0.475 33.000 32.500 0.042 0.000 1.089 121 K HN 0.435 nan 8.250 nan 0.000 0.473 122 V N 6.257 126.122 119.914 -0.083 0.000 2.348 122 V HA 0.155 4.273 4.120 -0.004 0.000 0.270 122 V C -0.706 175.243 176.094 -0.241 0.000 1.037 122 V CA -0.722 61.507 62.300 -0.119 0.000 0.872 122 V CB 0.081 31.865 31.823 -0.065 0.000 1.002 122 V HN 0.550 nan 8.190 nan 0.000 0.464 123 Y N 5.189 125.386 120.300 -0.172 0.000 2.350 123 Y HA 0.510 5.057 4.550 -0.004 0.000 0.340 123 Y C 0.038 175.965 175.900 0.045 0.000 1.006 123 Y CA -0.652 57.401 58.100 -0.078 0.000 1.166 123 Y CB 1.416 39.782 38.460 -0.155 0.000 1.168 123 Y HN 0.509 nan 8.280 nan 0.000 0.502 124 L N 6.327 127.658 121.223 0.180 0.000 2.387 124 L HA 0.503 4.840 4.340 -0.004 0.000 0.259 124 L C -1.087 175.883 176.870 0.166 0.000 1.050 124 L CA -0.570 54.360 54.840 0.149 0.000 0.922 124 L CB -0.109 41.982 42.059 0.053 0.000 1.280 124 L HN 0.485 nan 8.230 nan 0.000 0.449 125 I N 3.391 124.093 120.570 0.220 0.000 2.322 125 I HA 0.235 4.403 4.170 -0.004 0.000 0.292 125 I C -0.175 176.026 176.117 0.141 0.000 1.060 125 I CA -0.229 61.178 61.300 0.177 0.000 1.309 125 I CB 0.758 38.878 38.000 0.200 0.000 1.415 125 I HN 0.480 nan 8.210 nan 0.000 0.492 126 D N 6.253 126.709 120.400 0.094 0.000 2.181 126 D HA 0.159 4.797 4.640 -0.004 0.000 0.248 126 D C 0.134 176.465 176.300 0.050 0.000 1.020 126 D CA 0.046 54.093 54.000 0.079 0.000 0.891 126 D CB 1.078 41.910 40.800 0.052 0.000 1.187 126 D HN 0.387 nan 8.370 nan 0.000 0.443 127 E N 1.119 121.364 120.200 0.076 0.000 2.297 127 E HA -0.161 4.186 4.350 -0.004 0.000 0.228 127 E C 0.817 177.302 176.600 -0.191 0.000 1.213 127 E CA 0.270 56.681 56.400 0.019 0.000 0.712 127 E CB -1.881 27.819 29.700 -0.001 0.000 1.202 127 E HN 0.293 nan 8.360 nan 0.000 0.376 128 V N 1.176 121.096 119.914 0.009 0.000 3.217 128 V HA -0.174 3.944 4.120 -0.004 0.000 0.264 128 V C 2.328 178.472 176.094 0.083 0.000 1.135 128 V CA 1.838 64.159 62.300 0.034 0.000 1.142 128 V CB -0.538 31.389 31.823 0.175 0.000 0.754 128 V HN 0.620 nan 8.190 nan 0.000 0.484 129 H N -1.450 117.742 119.070 0.204 0.000 2.543 129 H HA -0.076 4.478 4.556 -0.004 0.000 0.286 129 H C 1.753 177.211 175.328 0.216 0.000 1.037 129 H CA 1.136 57.342 56.048 0.263 0.000 1.250 129 H CB -0.432 29.425 29.762 0.158 0.000 1.373 129 H HN 0.389 nan 8.280 nan 0.000 0.580 130 M N 1.140 120.568 119.600 -0.288 0.000 2.506 130 M HA 0.161 4.639 4.480 -0.004 0.000 0.260 130 M C 0.916 177.123 176.300 -0.156 0.000 1.104 130 M CA 0.008 55.208 55.300 -0.167 0.000 1.112 130 M CB -0.327 32.130 32.600 -0.238 0.000 1.401 130 M HN 0.134 nan 8.290 nan 0.000 0.473 131 L N 1.106 122.117 121.223 -0.354 0.000 2.483 131 L HA 0.015 4.352 4.340 -0.004 0.000 0.276 131 L C 1.274 177.858 176.870 -0.476 0.000 1.213 131 L CA -0.393 54.107 54.840 -0.567 0.000 0.843 131 L CB 0.020 41.454 42.059 -1.041 0.000 1.107 131 L HN 0.243 nan 8.230 nan 0.000 0.487 132 S N 2.660 118.207 115.700 -0.255 0.000 2.606 132 S HA 0.179 4.647 4.470 -0.004 0.000 0.257 132 S C 1.330 175.976 174.600 0.077 0.000 1.327 132 S CA -0.610 57.567 58.200 -0.037 0.000 0.984 132 S CB 0.876 64.085 63.200 0.015 0.000 0.941 132 S HN 0.560 nan 8.310 nan 0.000 0.576 133 R N 0.688 121.300 120.500 0.187 0.000 2.113 133 R HA -0.147 4.191 4.340 -0.004 0.000 0.231 133 R C 2.185 178.577 176.300 0.153 0.000 1.129 133 R CA 2.464 58.685 56.100 0.202 0.000 0.915 133 R CB -1.884 28.498 30.300 0.136 0.000 0.837 133 R HN 0.849 nan 8.270 nan 0.000 0.430 134 H N -0.032 119.067 119.070 0.049 0.000 2.319 134 H HA -0.040 4.514 4.556 -0.004 0.000 0.299 134 H C 2.357 177.687 175.328 0.005 0.000 1.092 134 H CA 1.926 57.990 56.048 0.027 0.000 1.302 134 H CB -0.352 29.415 29.762 0.008 0.000 1.373 134 H HN 0.134 nan 8.280 nan 0.000 0.497 135 S N -0.417 115.324 115.700 0.068 0.000 2.387 135 S HA -0.173 4.295 4.470 -0.004 0.000 0.230 135 S C 1.888 176.443 174.600 -0.076 0.000 1.035 135 S CA 1.124 59.288 58.200 -0.061 0.000 1.014 135 S CB -0.402 62.688 63.200 -0.183 0.000 0.836 135 S HN 0.302 nan 8.310 nan 0.000 0.466 136 F N 1.710 121.663 119.950 0.005 0.000 2.102 136 F HA -0.146 4.379 4.527 -0.004 0.000 0.298 136 F C 2.445 178.221 175.800 -0.041 0.000 1.105 136 F CA 0.991 58.977 58.000 -0.023 0.000 1.239 136 F CB -0.426 38.561 39.000 -0.021 0.000 0.991 136 F HN 0.149 nan 8.300 nan 0.000 0.474 137 N N 0.456 119.247 118.700 0.151 0.000 2.091 137 N HA -0.230 4.508 4.740 -0.004 0.000 0.193 137 N C 1.767 177.295 175.510 0.031 0.000 1.021 137 N CA 1.508 54.589 53.050 0.052 0.000 0.862 137 N CB -0.601 37.884 38.487 -0.003 0.000 1.018 137 N HN 0.285 nan 8.380 nan 0.000 0.429 138 A N 0.524 123.363 122.820 0.032 0.000 1.851 138 A HA -0.138 4.179 4.320 -0.004 0.000 0.216 138 A C 2.159 179.732 177.584 -0.018 0.000 1.195 138 A CA 1.477 53.520 52.037 0.010 0.000 0.622 138 A CB -1.132 17.874 19.000 0.010 0.000 0.831 138 A HN 0.315 nan 8.150 nan 0.000 0.444 139 L N -0.490 120.716 121.223 -0.028 0.000 1.978 139 L HA -0.223 4.115 4.340 -0.004 0.000 0.218 139 L C 2.291 179.091 176.870 -0.117 0.000 1.075 139 L CA 2.548 57.329 54.840 -0.098 0.000 0.767 139 L CB -0.998 41.026 42.059 -0.057 0.000 0.890 139 L HN 0.392 nan 8.230 nan 0.000 0.434 140 L N 0.049 121.248 121.223 -0.041 0.000 2.010 140 L HA -0.327 4.011 4.340 -0.004 0.000 0.219 140 L C 2.556 179.393 176.870 -0.056 0.000 1.077 140 L CA 2.299 57.111 54.840 -0.045 0.000 0.773 140 L CB -0.874 41.177 42.059 -0.013 0.000 0.892 140 L HN 0.365 nan 8.230 nan 0.000 0.436 141 K N -1.758 118.619 120.400 -0.038 0.000 2.211 141 K HA -0.134 4.184 4.320 -0.004 0.000 0.204 141 K C 1.844 178.427 176.600 -0.030 0.000 1.047 141 K CA 1.732 58.004 56.287 -0.026 0.000 0.935 141 K CB -0.210 32.282 32.500 -0.012 0.000 0.728 141 K HN 0.456 nan 8.250 nan 0.000 0.452 142 T N 1.094 115.617 114.554 -0.052 0.000 2.978 142 T HA 0.043 4.390 4.350 -0.004 0.000 0.262 142 T C 1.639 176.309 174.700 -0.049 0.000 1.063 142 T CA 0.606 62.685 62.100 -0.035 0.000 1.140 142 T CB 0.062 68.909 68.868 -0.035 0.000 0.886 142 T HN 0.093 nan 8.240 nan 0.000 0.470 143 L N 0.666 121.805 121.223 -0.140 0.000 2.291 143 L HA 0.035 4.372 4.340 -0.004 0.000 0.214 143 L C 2.404 179.255 176.870 -0.031 0.000 1.120 143 L CA 1.127 55.916 54.840 -0.085 0.000 0.799 143 L CB -0.347 41.635 42.059 -0.128 0.000 0.925 143 L HN 0.288 nan 8.230 nan 0.000 0.446 144 E N 0.075 120.248 120.200 -0.045 0.000 2.371 144 E HA -0.045 4.302 4.350 -0.004 0.000 0.194 144 E C -0.020 176.545 176.600 -0.058 0.000 1.012 144 E CA 0.442 56.811 56.400 -0.052 0.000 0.860 144 E CB 0.358 30.036 29.700 -0.036 0.000 0.811 144 E HN 0.467 nan 8.360 nan 0.000 0.502 145 E N 1.027 121.207 120.200 -0.034 0.000 3.352 145 E HA 0.170 4.517 4.350 -0.004 0.000 0.254 145 E C -2.640 173.974 176.600 0.024 0.000 1.229 145 E CA -1.523 54.867 56.400 -0.016 0.000 0.949 145 E CB 1.252 30.951 29.700 -0.002 0.000 1.373 145 E HN 0.002 nan 8.360 nan 0.000 0.392 146 P HA 0.206 nan 4.420 nan 0.000 0.281 146 P C -2.407 174.968 177.300 0.124 0.000 1.286 146 P CA -1.399 61.781 63.100 0.132 0.000 0.772 146 P CB 0.008 31.806 31.700 0.162 0.000 0.862 147 P HA -0.063 nan 4.420 nan 0.000 0.266 147 P C 1.081 178.472 177.300 0.152 0.000 1.186 147 P CA 0.231 63.402 63.100 0.119 0.000 0.767 147 P CB 0.686 32.390 31.700 0.007 0.000 0.820 148 E N 1.874 122.234 120.200 0.267 0.000 2.077 148 E HA -0.224 4.123 4.350 -0.004 0.000 0.193 148 E C 1.580 178.391 176.600 0.353 0.000 0.989 148 E CA 1.591 58.157 56.400 0.277 0.000 0.800 148 E CB -0.569 29.262 29.700 0.219 0.000 0.746 148 E HN 0.548 nan 8.360 nan 0.000 0.452 149 H N -1.072 118.100 119.070 0.171 0.000 2.559 149 H HA 0.118 4.672 4.556 -0.004 0.000 0.273 149 H C 0.193 175.733 175.328 0.354 0.000 1.000 149 H CA 0.317 56.467 56.048 0.171 0.000 1.195 149 H CB -0.915 28.880 29.762 0.055 0.000 1.368 149 H HN -0.070 nan 8.280 nan 0.000 0.592 150 V N 1.771 121.691 119.914 0.009 0.000 2.532 150 V HA 0.383 4.501 4.120 -0.004 0.000 0.295 150 V C 0.103 176.228 176.094 0.051 0.000 1.041 150 V CA -0.918 61.360 62.300 -0.038 0.000 0.926 150 V CB 2.051 33.752 31.823 -0.204 0.000 0.992 150 V HN 0.093 nan 8.190 nan 0.000 0.457 151 K N 2.594 122.956 120.400 -0.064 0.000 2.422 151 K HA 0.627 4.944 4.320 -0.004 0.000 0.251 151 K C -1.453 175.069 176.600 -0.130 0.000 0.933 151 K CA -0.441 55.825 56.287 -0.036 0.000 0.798 151 K CB 2.310 34.724 32.500 -0.142 0.000 1.238 151 K HN 0.460 nan 8.250 nan 0.000 0.428 152 F N 1.867 121.935 119.950 0.198 0.000 2.469 152 F HA 0.486 5.010 4.527 -0.004 0.000 0.332 152 F C 0.195 176.129 175.800 0.223 0.000 1.103 152 F CA -0.764 57.363 58.000 0.212 0.000 0.979 152 F CB 1.234 40.338 39.000 0.173 0.000 1.137 152 F HN 0.047 nan 8.300 nan 0.000 0.463 153 L N 5.498 126.958 121.223 0.395 0.000 2.345 153 L HA 0.435 4.772 4.340 -0.004 0.000 0.274 153 L C -1.007 176.078 176.870 0.358 0.000 0.999 153 L CA -0.441 54.622 54.840 0.372 0.000 0.849 153 L CB 1.265 43.467 42.059 0.238 0.000 1.220 153 L HN 0.470 nan 8.230 nan 0.000 0.422 154 L N 3.408 124.851 121.223 0.367 0.000 2.264 154 L HA 0.680 5.018 4.340 -0.004 0.000 0.289 154 L C 0.229 177.300 176.870 0.336 0.000 1.044 154 L CA -0.322 54.696 54.840 0.297 0.000 0.807 154 L CB 1.685 43.881 42.059 0.228 0.000 1.192 154 L HN 0.636 nan 8.230 nan 0.000 0.425 155 A N 2.636 125.617 122.820 0.268 0.000 2.343 155 A HA 0.745 5.062 4.320 -0.004 0.000 0.308 155 A C -0.454 177.261 177.584 0.217 0.000 1.092 155 A CA -0.420 51.770 52.037 0.255 0.000 0.751 155 A CB 1.897 21.000 19.000 0.171 0.000 1.203 155 A HN 0.589 nan 8.150 nan 0.000 0.452 156 T N 0.396 115.086 114.554 0.226 0.000 2.894 156 T HA 0.502 4.850 4.350 -0.004 0.000 0.309 156 T C 0.967 175.770 174.700 0.171 0.000 1.208 156 T CA 0.374 62.627 62.100 0.255 0.000 1.016 156 T CB 1.389 70.457 68.868 0.333 0.000 1.192 156 T HN 0.552 nan 8.240 nan 0.000 0.491 157 T N 1.134 115.762 114.554 0.124 0.000 2.894 157 T HA 0.108 4.455 4.350 -0.004 0.000 0.258 157 T C 0.419 175.117 174.700 -0.003 0.000 1.043 157 T CA 0.529 62.652 62.100 0.039 0.000 1.141 157 T CB -0.118 68.747 68.868 -0.005 0.000 0.873 157 T HN 0.560 nan 8.240 nan 0.000 0.449 158 D N 2.371 122.704 120.400 -0.112 0.000 2.479 158 D HA 0.233 4.870 4.640 -0.004 0.000 0.247 158 D C -1.707 174.590 176.300 -0.006 0.000 1.119 158 D CA -2.649 51.288 54.000 -0.104 0.000 0.922 158 D CB 1.396 42.055 40.800 -0.236 0.000 1.014 158 D HN 0.050 nan 8.370 nan 0.000 0.510 159 P HA -0.148 nan 4.420 nan 0.000 0.222 159 P C 1.300 178.604 177.300 0.007 0.000 1.153 159 P CA 0.611 63.741 63.100 0.051 0.000 0.798 159 P CB 0.389 32.122 31.700 0.056 0.000 0.796 160 Q N 1.267 121.062 119.800 -0.009 0.000 2.308 160 Q HA -0.174 4.164 4.340 -0.004 0.000 0.209 160 Q C 1.889 177.871 176.000 -0.030 0.000 0.985 160 Q CA 1.813 57.599 55.803 -0.028 0.000 0.881 160 Q CB -0.524 28.197 28.738 -0.029 0.000 0.917 160 Q HN 0.173 nan 8.270 nan 0.000 0.443 161 K N -0.163 120.236 120.400 -0.000 0.000 2.305 161 K HA 0.091 4.409 4.320 -0.004 0.000 0.199 161 K C 0.127 176.691 176.600 -0.060 0.000 1.047 161 K CA 0.073 56.374 56.287 0.023 0.000 0.976 161 K CB 0.101 32.672 32.500 0.119 0.000 0.765 161 K HN 0.289 nan 8.250 nan 0.000 0.474 162 L N 3.010 124.155 121.223 -0.131 0.000 2.456 162 L HA 0.121 4.458 4.340 -0.004 0.000 0.272 162 L C -2.213 174.431 176.870 -0.378 0.000 1.189 162 L CA -2.037 52.550 54.840 -0.421 0.000 0.846 162 L CB -0.372 41.527 42.059 -0.266 0.000 1.111 162 L HN -0.194 nan 8.230 nan 0.000 0.475 163 P HA -0.058 nan 4.420 nan 0.000 0.269 163 P C 0.775 177.947 177.300 -0.213 0.000 1.209 163 P CA -0.159 62.757 63.100 -0.307 0.000 0.776 163 P CB 0.866 32.374 31.700 -0.320 0.000 0.876 164 V N 2.749 122.578 119.914 -0.142 0.000 2.380 164 V HA -0.234 3.883 4.120 -0.004 0.000 0.251 164 V C 1.772 177.803 176.094 -0.105 0.000 1.063 164 V CA 2.911 65.146 62.300 -0.110 0.000 1.055 164 V CB -1.556 30.218 31.823 -0.083 0.000 0.657 164 V HN 0.787 nan 8.190 nan 0.000 0.455 165 T N -2.897 111.592 114.554 -0.108 0.000 3.308 165 T HA 0.109 4.456 4.350 -0.004 0.000 0.255 165 T C 1.310 175.955 174.700 -0.091 0.000 1.162 165 T CA 1.382 63.431 62.100 -0.086 0.000 1.031 165 T CB -0.336 68.486 68.868 -0.077 0.000 0.973 165 T HN 0.612 nan 8.240 nan 0.000 0.544 166 I N -1.342 119.156 120.570 -0.120 0.000 4.706 166 I HA 0.228 4.396 4.170 -0.004 0.000 0.321 166 I C 1.712 177.771 176.117 -0.096 0.000 1.249 166 I CA -0.060 61.175 61.300 -0.108 0.000 1.321 166 I CB 0.305 38.211 38.000 -0.156 0.000 1.342 166 I HN 0.158 nan 8.210 nan 0.000 0.463 167 L N 1.096 122.251 121.223 -0.113 0.000 2.291 167 L HA -0.084 4.253 4.340 -0.004 0.000 0.214 167 L C 2.266 179.079 176.870 -0.096 0.000 1.120 167 L CA 1.311 56.089 54.840 -0.102 0.000 0.799 167 L CB -0.404 41.593 42.059 -0.103 0.000 0.925 167 L HN 0.249 nan 8.230 nan 0.000 0.446 168 S N -1.332 114.320 115.700 -0.081 0.000 2.650 168 S HA 0.101 4.568 4.470 -0.004 0.000 0.219 168 S C 1.514 176.093 174.600 -0.036 0.000 0.960 168 S CA -0.075 58.088 58.200 -0.062 0.000 0.925 168 S CB 0.015 63.183 63.200 -0.054 0.000 0.775 168 S HN 0.284 nan 8.310 nan 0.000 0.525 169 R N -0.178 120.301 120.500 -0.035 0.000 2.549 169 R HA 0.392 4.730 4.340 -0.004 0.000 0.344 169 R C -0.767 175.508 176.300 -0.041 0.000 0.979 169 R CA -0.212 55.907 56.100 0.030 0.000 1.140 169 R CB -0.081 30.252 30.300 0.055 0.000 1.377 169 R HN 0.382 nan 8.270 nan 0.000 0.541 170 C N 1.046 120.271 119.300 -0.124 0.000 2.563 170 C HA 0.469 4.927 4.460 -0.004 0.000 0.314 170 C C -0.069 174.732 174.990 -0.315 0.000 1.199 170 C CA -1.231 57.659 59.018 -0.214 0.000 1.564 170 C CB 1.668 29.327 27.740 -0.135 0.000 2.173 170 C HN 0.256 nan 8.230 nan 0.000 0.485 171 L N 3.298 124.213 121.223 -0.514 0.000 2.369 171 L HA 0.310 4.647 4.340 -0.004 0.000 0.279 171 L C 0.250 176.765 176.870 -0.592 0.000 1.108 171 L CA 0.825 55.260 54.840 -0.676 0.000 0.852 171 L CB 0.186 41.561 42.059 -1.140 0.000 1.169 171 L HN 0.803 nan 8.230 nan 0.000 0.452 172 Q N 4.505 123.995 119.800 -0.516 0.000 2.290 172 Q HA 0.354 4.692 4.340 -0.004 0.000 0.259 172 Q C -1.604 174.094 176.000 -0.502 0.000 0.941 172 Q CA -0.522 55.051 55.803 -0.383 0.000 0.912 172 Q CB 0.806 29.420 28.738 -0.207 0.000 1.244 172 Q HN 0.603 nan 8.270 nan 0.000 0.441 173 F N 2.929 122.723 119.950 -0.261 0.000 2.385 173 F HA 0.212 4.736 4.527 -0.004 0.000 0.360 173 F C -0.038 175.785 175.800 0.039 0.000 1.122 173 F CA -0.730 57.198 58.000 -0.120 0.000 1.090 173 F CB 0.897 39.773 39.000 -0.207 0.000 1.150 173 F HN 0.629 nan 8.300 nan 0.000 0.472 174 H N 4.563 123.732 119.070 0.166 0.000 2.782 174 H HA 0.380 4.933 4.556 -0.004 0.000 0.285 174 H C -0.488 175.011 175.328 0.285 0.000 1.093 174 H CA -0.424 55.723 56.048 0.166 0.000 1.410 174 H CB 0.437 30.250 29.762 0.084 0.000 1.439 174 H HN 0.516 nan 8.280 nan 0.000 0.469 175 L N 5.175 126.346 121.223 -0.086 0.000 2.416 175 L HA 0.143 4.481 4.340 -0.004 0.000 0.272 175 L C 0.619 177.414 176.870 -0.124 0.000 1.161 175 L CA -0.050 54.779 54.840 -0.017 0.000 0.845 175 L CB 0.490 42.524 42.059 -0.042 0.000 1.119 175 L HN 0.623 nan 8.230 nan 0.000 0.464 176 K N 1.843 122.314 120.400 0.117 0.000 2.202 176 K HA 0.472 4.789 4.320 -0.004 0.000 0.264 176 K C 0.072 176.684 176.600 0.020 0.000 1.010 176 K CA -0.595 55.733 56.287 0.069 0.000 0.940 176 K CB 1.070 33.630 32.500 0.099 0.000 0.983 176 K HN 0.710 nan 8.250 nan 0.000 0.475 177 A N 2.629 125.460 122.820 0.019 0.000 2.386 177 A HA 0.213 4.530 4.320 -0.004 0.000 0.248 177 A C 0.061 177.654 177.584 0.015 0.000 1.082 177 A CA -0.402 51.642 52.037 0.011 0.000 0.789 177 A CB 0.075 19.086 19.000 0.018 0.000 1.025 177 A HN 0.613 nan 8.150 nan 0.000 0.490 178 L N 1.030 122.257 121.223 0.006 0.000 2.436 178 L HA 0.198 4.535 4.340 -0.004 0.000 0.265 178 L C 0.363 177.237 176.870 0.006 0.000 1.168 178 L CA -0.518 54.325 54.840 0.005 0.000 0.815 178 L CB 0.771 42.828 42.059 -0.005 0.000 1.109 178 L HN 0.870 nan 8.230 nan 0.000 0.462 179 D N 0.531 120.935 120.400 0.006 0.000 2.302 179 D HA 0.130 4.767 4.640 -0.004 0.000 0.248 179 D C 1.004 177.307 176.300 0.004 0.000 1.094 179 D CA -0.501 53.502 54.000 0.006 0.000 0.897 179 D CB 1.596 42.400 40.800 0.006 0.000 1.200 179 D HN 0.254 nan 8.370 nan 0.000 0.429 180 V N 2.594 122.511 119.914 0.004 0.000 2.252 180 V HA -0.306 3.811 4.120 -0.004 0.000 0.255 180 V C 2.218 178.316 176.094 0.007 0.000 1.071 180 V CA 2.461 64.763 62.300 0.003 0.000 1.050 180 V CB -1.136 30.689 31.823 0.003 0.000 0.654 180 V HN 0.734 nan 8.190 nan 0.000 0.448 181 E N 0.289 120.497 120.200 0.012 0.000 2.072 181 E HA -0.202 4.145 4.350 -0.004 0.000 0.191 181 E C 2.241 178.862 176.600 0.035 0.000 0.985 181 E CA 1.521 57.936 56.400 0.025 0.000 0.801 181 E CB -0.414 29.299 29.700 0.022 0.000 0.750 181 E HN 0.699 nan 8.360 nan 0.000 0.452 182 Q N 0.051 119.862 119.800 0.017 0.000 2.077 182 Q HA -0.196 4.141 4.340 -0.004 0.000 0.206 182 Q C 2.392 178.404 176.000 0.020 0.000 0.989 182 Q CA 1.888 57.700 55.803 0.014 0.000 0.853 182 Q CB -0.305 28.433 28.738 0.001 0.000 0.907 182 Q HN 0.425 nan 8.270 nan 0.000 0.418 183 I N 0.168 120.741 120.570 0.005 0.000 2.252 183 I HA -0.272 3.895 4.170 -0.004 0.000 0.245 183 I C 2.730 178.835 176.117 -0.020 0.000 1.102 183 I CA 1.001 62.293 61.300 -0.013 0.000 1.385 183 I CB -0.355 37.634 38.000 -0.018 0.000 1.064 183 I HN 0.210 nan 8.210 nan 0.000 0.414 184 R N 0.179 120.676 120.500 -0.004 0.000 2.080 184 R HA -0.245 4.092 4.340 -0.004 0.000 0.236 184 R C 2.597 178.883 176.300 -0.023 0.000 1.137 184 R CA 1.734 57.823 56.100 -0.019 0.000 0.943 184 R CB -0.543 29.758 30.300 0.002 0.000 0.846 184 R HN 0.422 nan 8.270 nan 0.000 0.431 185 H N 0.072 119.112 119.070 -0.049 0.000 2.387 185 H HA -0.164 4.390 4.556 -0.004 0.000 0.299 185 H C 1.943 177.237 175.328 -0.056 0.000 1.099 185 H CA 2.136 58.158 56.048 -0.042 0.000 1.315 185 H CB 0.264 30.014 29.762 -0.021 0.000 1.380 185 H HN 0.263 nan 8.280 nan 0.000 0.513 186 Q N 0.688 120.508 119.800 0.034 0.000 2.172 186 Q HA -0.035 4.302 4.340 -0.004 0.000 0.200 186 Q C 2.580 178.471 176.000 -0.182 0.000 0.964 186 Q CA 0.970 56.735 55.803 -0.064 0.000 0.855 186 Q CB -0.293 28.404 28.738 -0.068 0.000 0.918 186 Q HN 0.490 nan 8.270 nan 0.000 0.444 187 L N -0.062 121.057 121.223 -0.173 0.000 2.056 187 L HA -0.135 4.202 4.340 -0.004 0.000 0.207 187 L C 2.446 179.124 176.870 -0.320 0.000 1.078 187 L CA 1.644 56.345 54.840 -0.231 0.000 0.749 187 L CB -0.505 41.451 42.059 -0.171 0.000 0.901 187 L HN 0.392 nan 8.230 nan 0.000 0.433 188 E N -0.432 119.574 120.200 -0.324 0.000 2.012 188 E HA -0.315 4.032 4.350 -0.004 0.000 0.197 188 E C 2.264 178.625 176.600 -0.399 0.000 1.007 188 E CA 1.498 57.633 56.400 -0.443 0.000 0.816 188 E CB -0.105 29.371 29.700 -0.374 0.000 0.762 188 E HN 0.365 nan 8.360 nan 0.000 0.451 189 H N 0.917 119.729 119.070 -0.430 0.000 2.255 189 H HA -0.217 4.336 4.556 -0.004 0.000 0.290 189 H C 2.207 177.249 175.328 -0.477 0.000 1.087 189 H CA 2.350 58.172 56.048 -0.377 0.000 1.213 189 H CB -0.582 29.002 29.762 -0.296 0.000 1.349 189 H HN 0.261 nan 8.280 nan 0.000 0.487 190 I N 0.391 120.717 120.570 -0.407 0.000 2.163 190 I HA -0.307 3.861 4.170 -0.004 0.000 0.243 190 I C 2.973 178.782 176.117 -0.513 0.000 1.085 190 I CA 0.949 61.730 61.300 -0.865 0.000 1.347 190 I CB -0.364 36.941 38.000 -1.160 0.000 1.044 190 I HN 0.214 nan 8.210 nan 0.000 0.408 191 L N 0.337 121.318 121.223 -0.403 0.000 2.012 191 L HA -0.256 4.081 4.340 -0.004 0.000 0.210 191 L C 2.442 179.183 176.870 -0.215 0.000 1.073 191 L CA 1.466 56.134 54.840 -0.286 0.000 0.748 191 L CB -0.915 40.925 42.059 -0.365 0.000 0.891 191 L HN 0.356 nan 8.230 nan 0.000 0.431 192 N N 0.147 118.683 118.700 -0.273 0.000 2.021 192 N HA -0.266 4.471 4.740 -0.004 0.000 0.198 192 N C 1.806 177.167 175.510 -0.248 0.000 1.041 192 N CA 1.684 54.621 53.050 -0.188 0.000 0.862 192 N CB -0.283 38.068 38.487 -0.227 0.000 1.048 192 N HN 0.255 nan 8.380 nan 0.000 0.427 193 E N 1.140 121.214 120.200 -0.209 0.000 2.051 193 E HA -0.101 4.246 4.350 -0.004 0.000 0.192 193 E C 1.384 177.925 176.600 -0.099 0.000 0.991 193 E CA 1.063 57.397 56.400 -0.110 0.000 0.799 193 E CB -0.102 29.718 29.700 0.200 0.000 0.748 193 E HN 0.314 nan 8.360 nan 0.000 0.449 194 E N -0.065 120.162 120.200 0.046 0.000 2.472 194 E HA -0.120 4.228 4.350 -0.004 0.000 0.200 194 E C -0.414 176.296 176.600 0.182 0.000 1.046 194 E CA 0.539 57.042 56.400 0.170 0.000 0.871 194 E CB -0.171 29.610 29.700 0.136 0.000 0.806 194 E HN 0.427 nan 8.360 nan 0.000 0.533 195 H N -0.860 118.242 119.070 0.053 0.000 2.969 195 H HA -0.139 4.414 4.556 -0.004 0.000 0.347 195 H C -0.328 175.009 175.328 0.015 0.000 1.235 195 H CA 0.633 56.705 56.048 0.040 0.000 1.179 195 H CB -2.082 27.712 29.762 0.054 0.000 1.578 195 H HN 0.161 nan 8.280 nan 0.000 0.431 196 I N 0.289 120.906 120.570 0.078 0.000 2.534 196 I HA 0.451 4.619 4.170 -0.004 0.000 0.288 196 I C 0.729 176.917 176.117 0.118 0.000 1.077 196 I CA -0.754 60.580 61.300 0.056 0.000 1.051 196 I CB 2.010 40.006 38.000 -0.007 0.000 1.234 196 I HN 0.432 nan 8.210 nan 0.000 0.425 197 A N 5.267 128.126 122.820 0.065 0.000 2.540 197 A HA 0.369 4.687 4.320 -0.004 0.000 0.239 197 A C -0.432 177.199 177.584 0.078 0.000 1.061 197 A CA 0.624 52.674 52.037 0.021 0.000 0.758 197 A CB -0.362 18.627 19.000 -0.018 0.000 0.991 197 A HN 0.933 nan 8.150 nan 0.000 0.502 198 H N -0.778 118.263 119.070 -0.047 0.000 3.016 198 H HA 0.742 5.295 4.556 -0.004 0.000 0.362 198 H C -0.889 174.412 175.328 -0.045 0.000 1.233 198 H CA -0.939 55.078 56.048 -0.051 0.000 1.124 198 H CB 0.870 30.592 29.762 -0.068 0.000 1.850 198 H HN 0.568 nan 8.280 nan 0.000 0.549 199 E N 1.125 121.338 120.200 0.022 0.000 2.239 199 E HA 0.197 4.545 4.350 -0.004 0.000 0.261 199 E C -1.775 174.850 176.600 0.042 0.000 1.016 199 E CA -2.279 54.109 56.400 -0.020 0.000 0.882 199 E CB 1.109 30.800 29.700 -0.014 0.000 1.190 199 E HN 0.472 nan 8.360 nan 0.000 0.415 200 P HA -0.128 nan 4.420 nan 0.000 0.214 200 P C 1.094 178.408 177.300 0.024 0.000 1.162 200 P CA 1.157 64.275 63.100 0.030 0.000 0.874 200 P CB 0.198 31.902 31.700 0.006 0.000 0.784 201 R N -0.443 120.064 120.500 0.011 0.000 2.307 201 R HA 0.135 4.473 4.340 -0.004 0.000 0.199 201 R C 1.813 178.116 176.300 0.006 0.000 1.000 201 R CA 0.613 56.717 56.100 0.006 0.000 1.023 201 R CB -0.389 29.912 30.300 0.002 0.000 0.908 201 R HN 0.058 nan 8.270 nan 0.000 0.473 202 A N 1.021 123.848 122.820 0.012 0.000 1.855 202 A HA -0.102 4.215 4.320 -0.004 0.000 0.215 202 A C 2.037 179.621 177.584 0.000 0.000 1.191 202 A CA 0.897 52.939 52.037 0.008 0.000 0.613 202 A CB -0.401 18.610 19.000 0.019 0.000 0.829 202 A HN 0.305 nan 8.150 nan 0.000 0.442 203 L N -0.844 120.380 121.223 0.002 0.000 2.093 203 L HA -0.196 4.142 4.340 -0.004 0.000 0.208 203 L C 2.804 179.662 176.870 -0.019 0.000 1.085 203 L CA 1.557 56.382 54.840 -0.024 0.000 0.755 203 L CB -0.682 41.350 42.059 -0.045 0.000 0.904 203 L HN 0.524 nan 8.230 nan 0.000 0.435 204 Q N 0.519 120.315 119.800 -0.007 0.000 2.181 204 Q HA -0.198 4.139 4.340 -0.004 0.000 0.205 204 Q C 2.345 178.341 176.000 -0.006 0.000 0.980 204 Q CA 1.348 57.148 55.803 -0.004 0.000 0.862 204 Q CB 0.052 28.791 28.738 0.001 0.000 0.905 204 Q HN 0.567 nan 8.270 nan 0.000 0.429 205 L N -0.034 121.185 121.223 -0.007 0.000 2.072 205 L HA -0.159 4.179 4.340 -0.004 0.000 0.205 205 L C 2.267 179.130 176.870 -0.011 0.000 1.079 205 L CA 0.635 55.470 54.840 -0.007 0.000 0.752 205 L CB -0.185 41.871 42.059 -0.006 0.000 0.906 205 L HN 0.305 nan 8.230 nan 0.000 0.436 206 L N -0.623 120.590 121.223 -0.017 0.000 2.027 206 L HA -0.141 4.197 4.340 -0.004 0.000 0.206 206 L C 2.851 179.708 176.870 -0.021 0.000 1.074 206 L CA 1.128 55.955 54.840 -0.022 0.000 0.745 206 L CB -0.708 41.331 42.059 -0.032 0.000 0.898 206 L HN 0.189 nan 8.230 nan 0.000 0.433 207 A N 0.104 122.910 122.820 -0.023 0.000 1.908 207 A HA -0.285 4.033 4.320 -0.004 0.000 0.218 207 A C 2.343 179.921 177.584 -0.011 0.000 1.181 207 A CA 2.087 54.113 52.037 -0.019 0.000 0.627 207 A CB -0.517 18.474 19.000 -0.016 0.000 0.818 207 A HN 0.279 nan 8.150 nan 0.000 0.445 208 R N 0.029 120.524 120.500 -0.009 0.000 2.070 208 R HA -0.034 4.304 4.340 -0.004 0.000 0.232 208 R C 2.238 178.535 176.300 -0.006 0.000 1.138 208 R CA 2.076 58.173 56.100 -0.005 0.000 0.936 208 R CB -1.073 29.225 30.300 -0.004 0.000 0.839 208 R HN 0.393 nan 8.270 nan 0.000 0.429 209 A N 0.205 123.021 122.820 -0.008 0.000 2.076 209 A HA -0.085 4.232 4.320 -0.004 0.000 0.220 209 A C 2.249 179.828 177.584 -0.008 0.000 1.160 209 A CA 1.760 53.793 52.037 -0.007 0.000 0.653 209 A CB -0.958 18.037 19.000 -0.009 0.000 0.801 209 A HN 0.515 nan 8.150 nan 0.000 0.455 210 A N -0.776 122.038 122.820 -0.010 0.000 2.070 210 A HA -0.009 4.308 4.320 -0.004 0.000 0.220 210 A C 0.870 178.450 177.584 -0.006 0.000 1.159 210 A CA 1.122 53.153 52.037 -0.009 0.000 0.656 210 A CB -0.497 18.495 19.000 -0.013 0.000 0.800 210 A HN 0.650 nan 8.150 nan 0.000 0.453 211 E N -2.661 117.537 120.200 -0.004 0.000 2.252 211 E HA -0.250 4.098 4.350 -0.004 0.000 0.218 211 E C 0.871 177.471 176.600 0.001 0.000 1.253 211 E CA 0.347 56.747 56.400 -0.000 0.000 0.705 211 E CB -2.015 27.685 29.700 0.000 0.000 1.172 211 E HN 1.491 nan 8.360 nan 0.000 0.369 212 G N -0.374 108.425 108.800 -0.001 0.000 2.217 212 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.246 212 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.246 212 G C 0.226 175.124 174.900 -0.003 0.000 0.990 212 G CA 0.308 45.409 45.100 0.001 0.000 0.627 212 G HN 0.660 nan 8.290 nan 0.000 0.522 213 S N 0.282 115.979 115.700 -0.005 0.000 2.438 213 S HA 0.576 5.043 4.470 -0.004 0.000 0.316 213 S C 1.232 175.824 174.600 -0.012 0.000 1.084 213 S CA -0.243 57.953 58.200 -0.008 0.000 1.107 213 S CB 1.072 64.270 63.200 -0.004 0.000 0.981 213 S HN 0.709 nan 8.310 nan 0.000 0.466 214 L N 5.873 127.086 121.223 -0.016 0.000 2.201 214 L HA 0.166 4.503 4.340 -0.004 0.000 0.212 214 L C 2.229 179.089 176.870 -0.017 0.000 1.105 214 L CA 1.638 56.465 54.840 -0.021 0.000 0.775 214 L CB -0.795 41.248 42.059 -0.026 0.000 0.913 214 L HN 0.786 nan 8.230 nan 0.000 0.440 215 R N -0.542 119.952 120.500 -0.010 0.000 2.057 215 R HA -0.129 4.209 4.340 -0.004 0.000 0.229 215 R C 1.863 178.162 176.300 -0.002 0.000 1.136 215 R CA 1.609 57.708 56.100 -0.002 0.000 0.952 215 R CB -0.227 30.074 30.300 0.002 0.000 0.848 215 R HN 0.271 nan 8.270 nan 0.000 0.430 216 D N 0.379 120.777 120.400 -0.004 0.000 2.200 216 D HA -0.264 4.373 4.640 -0.004 0.000 0.192 216 D C 1.642 177.937 176.300 -0.010 0.000 1.008 216 D CA 1.927 55.924 54.000 -0.004 0.000 0.872 216 D CB -0.220 40.577 40.800 -0.005 0.000 0.923 216 D HN 0.455 nan 8.370 nan 0.000 0.447 217 A N 0.197 123.008 122.820 -0.016 0.000 1.845 217 A HA -0.123 4.195 4.320 -0.004 0.000 0.215 217 A C 2.235 179.800 177.584 -0.031 0.000 1.195 217 A CA 1.193 53.215 52.037 -0.026 0.000 0.616 217 A CB -0.818 18.162 19.000 -0.034 0.000 0.832 217 A HN 0.254 nan 8.150 nan 0.000 0.443 218 L N -0.712 120.495 121.223 -0.027 0.000 2.217 218 L HA -0.072 4.265 4.340 -0.004 0.000 0.211 218 L C 2.668 179.535 176.870 -0.006 0.000 1.107 218 L CA 1.087 55.913 54.840 -0.024 0.000 0.783 218 L CB -0.485 41.572 42.059 -0.004 0.000 0.919 218 L HN 0.290 nan 8.230 nan 0.000 0.442 219 S N 0.231 115.931 115.700 0.000 0.000 2.383 219 S HA -0.047 4.420 4.470 -0.004 0.000 0.227 219 S C 2.012 176.611 174.600 -0.002 0.000 1.026 219 S CA 0.981 59.184 58.200 0.005 0.000 0.981 219 S CB -0.123 63.082 63.200 0.007 0.000 0.818 219 S HN 0.278 nan 8.310 nan 0.000 0.472 220 L N 0.903 122.121 121.223 -0.009 0.000 2.046 220 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 220 L C 2.611 179.471 176.870 -0.018 0.000 1.077 220 L CA 1.242 56.075 54.840 -0.012 0.000 0.747 220 L CB -0.903 41.147 42.059 -0.015 0.000 0.896 220 L HN 0.325 nan 8.230 nan 0.000 0.432 221 T N -1.257 113.281 114.554 -0.028 0.000 2.708 221 T HA -0.209 4.138 4.350 -0.004 0.000 0.266 221 T C 1.491 176.174 174.700 -0.029 0.000 1.037 221 T CA 1.399 63.475 62.100 -0.039 0.000 1.146 221 T CB -0.285 68.545 68.868 -0.064 0.000 0.865 221 T HN 0.307 nan 8.240 nan 0.000 0.435 222 D N 0.844 121.234 120.400 -0.017 0.000 2.127 222 D HA -0.164 4.473 4.640 -0.004 0.000 0.190 222 D C 2.241 178.537 176.300 -0.006 0.000 1.000 222 D CA 1.503 55.500 54.000 -0.006 0.000 0.839 222 D CB -0.380 40.428 40.800 0.013 0.000 0.955 222 D HN 0.475 nan 8.370 nan 0.000 0.446 223 Q N 0.319 120.117 119.800 -0.003 0.000 2.045 223 Q HA -0.204 4.134 4.340 -0.004 0.000 0.206 223 Q C 2.102 178.098 176.000 -0.006 0.000 0.991 223 Q CA 2.151 57.953 55.803 -0.001 0.000 0.851 223 Q CB -0.195 28.543 28.738 -0.001 0.000 0.911 223 Q HN 0.233 nan 8.270 nan 0.000 0.418 224 A N 0.770 123.583 122.820 -0.012 0.000 1.917 224 A HA -0.231 4.086 4.320 -0.004 0.000 0.219 224 A C 2.017 179.592 177.584 -0.015 0.000 1.182 224 A CA 1.779 53.808 52.037 -0.013 0.000 0.633 224 A CB -0.916 18.073 19.000 -0.019 0.000 0.819 224 A HN 0.561 nan 8.150 nan 0.000 0.448 225 I N -0.480 120.076 120.570 -0.022 0.000 2.264 225 I HA -0.315 3.852 4.170 -0.004 0.000 0.248 225 I C 2.920 179.026 176.117 -0.017 0.000 1.111 225 I CA 1.175 62.458 61.300 -0.028 0.000 1.382 225 I CB -0.400 37.571 38.000 -0.049 0.000 1.060 225 I HN 0.390 nan 8.210 nan 0.000 0.418 226 A N 0.297 123.112 122.820 -0.008 0.000 1.897 226 A HA -0.139 4.178 4.320 -0.004 0.000 0.215 226 A C 2.468 180.053 177.584 0.003 0.000 1.181 226 A CA 1.783 53.821 52.037 0.002 0.000 0.620 226 A CB -0.633 18.373 19.000 0.010 0.000 0.821 226 A HN 0.396 nan 8.150 nan 0.000 0.443 227 S N -0.140 115.560 115.700 0.000 0.000 2.400 227 S HA -0.062 4.405 4.470 -0.004 0.000 0.232 227 S C 1.731 176.330 174.600 -0.001 0.000 1.025 227 S CA 1.069 59.269 58.200 0.001 0.000 0.993 227 S CB -0.404 62.795 63.200 -0.001 0.000 0.808 227 S HN 0.744 nan 8.310 nan 0.000 0.478 228 G N 0.548 109.346 108.800 -0.004 0.000 3.141 228 G HA2 0.113 4.071 3.960 -0.004 0.000 0.218 228 G HA3 0.113 4.071 3.960 -0.004 0.000 0.218 228 G C -0.009 174.888 174.900 -0.004 0.000 1.170 228 G CA -0.169 44.928 45.100 -0.005 0.000 0.769 228 G HN 0.331 nan 8.290 nan 0.000 0.546 229 D N -0.028 120.371 120.400 -0.001 0.000 2.730 229 D HA -0.173 4.464 4.640 -0.004 0.000 0.227 229 D C 1.617 177.915 176.300 -0.003 0.000 1.196 229 D CA 1.696 55.697 54.000 0.002 0.000 0.620 229 D CB -1.256 39.547 40.800 0.005 0.000 1.012 229 D HN 0.853 nan 8.370 nan 0.000 0.411 230 G N -0.347 108.446 108.800 -0.012 0.000 2.213 230 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.226 230 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.226 230 G C 0.197 175.087 174.900 -0.016 0.000 0.992 230 G CA 0.303 45.391 45.100 -0.020 0.000 0.632 230 G HN 0.527 nan 8.290 nan 0.000 0.511 231 Q N 0.052 119.846 119.800 -0.009 0.000 2.333 231 Q HA 0.577 4.915 4.340 -0.004 0.000 0.267 231 Q C -0.407 175.592 176.000 -0.001 0.000 1.012 231 Q CA -0.726 55.075 55.803 -0.003 0.000 0.824 231 Q CB 2.826 31.560 28.738 -0.006 0.000 1.290 231 Q HN 0.115 nan 8.270 nan 0.000 0.449 232 V N 3.277 123.198 119.914 0.012 0.000 2.267 232 V HA 0.102 4.220 4.120 -0.004 0.000 0.254 232 V C -0.155 175.950 176.094 0.019 0.000 1.144 232 V CA -0.147 62.161 62.300 0.013 0.000 0.992 232 V CB -0.228 31.606 31.823 0.018 0.000 1.199 232 V HN 0.720 nan 8.190 nan 0.000 0.493 233 S N 2.007 117.710 115.700 0.005 0.000 2.525 233 S HA 0.322 4.790 4.470 -0.004 0.000 0.290 233 S C 1.226 175.826 174.600 -0.000 0.000 1.152 233 S CA -0.508 57.692 58.200 -0.000 0.000 1.072 233 S CB 1.617 64.813 63.200 -0.007 0.000 1.027 233 S HN 0.501 nan 8.310 nan 0.000 0.500 234 T N 2.548 117.102 114.554 -0.001 0.000 2.665 234 T HA -0.225 4.122 4.350 -0.004 0.000 0.268 234 T C 1.845 176.543 174.700 -0.003 0.000 1.035 234 T CA 2.240 64.339 62.100 -0.002 0.000 1.151 234 T CB -0.602 68.265 68.868 -0.003 0.000 0.862 234 T HN 0.784 nan 8.240 nan 0.000 0.438 235 Q N 0.783 120.581 119.800 -0.004 0.000 2.197 235 Q HA -0.162 4.175 4.340 -0.004 0.000 0.211 235 Q C 2.510 178.508 176.000 -0.003 0.000 0.993 235 Q CA 1.812 57.613 55.803 -0.004 0.000 0.883 235 Q CB -0.340 28.395 28.738 -0.005 0.000 0.916 235 Q HN 0.594 nan 8.270 nan 0.000 0.418 236 A N -0.043 122.775 122.820 -0.003 0.000 1.911 236 A HA 0.007 4.325 4.320 -0.004 0.000 0.212 236 A C 2.320 179.902 177.584 -0.003 0.000 1.189 236 A CA 0.540 52.575 52.037 -0.003 0.000 0.639 236 A CB -0.362 18.636 19.000 -0.003 0.000 0.839 236 A HN 0.179 nan 8.150 nan 0.000 0.449 237 V N 1.264 121.176 119.914 -0.004 0.000 2.295 237 V HA -0.252 3.866 4.120 -0.004 0.000 0.246 237 V C 3.066 179.157 176.094 -0.004 0.000 1.049 237 V CA 2.499 64.796 62.300 -0.005 0.000 1.024 237 V CB -0.814 31.006 31.823 -0.006 0.000 0.648 237 V HN 0.805 nan 8.190 nan 0.000 0.447 238 S N 0.889 116.587 115.700 -0.003 0.000 2.382 238 S HA -0.167 4.300 4.470 -0.004 0.000 0.228 238 S C 2.079 176.678 174.600 -0.002 0.000 1.027 238 S CA 1.426 59.624 58.200 -0.002 0.000 0.991 238 S CB -0.523 62.676 63.200 -0.002 0.000 0.823 238 S HN 0.574 nan 8.310 nan 0.000 0.469 239 A N 2.310 125.129 122.820 -0.002 0.000 1.858 239 A HA 0.044 4.361 4.320 -0.004 0.000 0.216 239 A C 2.360 179.943 177.584 -0.001 0.000 1.190 239 A CA 1.707 53.744 52.037 -0.001 0.000 0.617 239 A CB -0.880 18.120 19.000 -0.000 0.000 0.827 239 A HN 0.624 nan 8.150 nan 0.000 0.443 240 M N -0.272 119.326 119.600 -0.002 0.000 2.065 240 M HA -0.143 4.334 4.480 -0.004 0.000 0.259 240 M C 1.933 178.230 176.300 -0.004 0.000 1.069 240 M CA 1.907 57.205 55.300 -0.003 0.000 1.110 240 M CB -0.374 32.224 32.600 -0.004 0.000 1.328 240 M HN 0.401 nan 8.290 nan 0.000 0.405 241 L N -0.298 120.922 121.223 -0.005 0.000 2.265 241 L HA -0.115 4.222 4.340 -0.004 0.000 0.215 241 L C 2.504 179.371 176.870 -0.005 0.000 1.117 241 L CA 1.004 55.841 54.840 -0.006 0.000 0.782 241 L CB -1.220 40.835 42.059 -0.006 0.000 0.914 241 L HN 0.519 nan 8.230 nan 0.000 0.441 242 G N -0.956 107.841 108.800 -0.004 0.000 2.484 242 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.218 242 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.218 242 G C 1.539 176.437 174.900 -0.004 0.000 1.130 242 G CA 0.873 45.972 45.100 -0.003 0.000 0.784 242 G HN 0.278 nan 8.290 nan 0.000 0.543 243 T N 0.936 115.487 114.554 -0.005 0.000 2.995 243 T HA 0.058 4.406 4.350 -0.004 0.000 0.269 243 T C 1.405 176.099 174.700 -0.011 0.000 1.091 243 T CA 0.570 62.666 62.100 -0.007 0.000 1.128 243 T CB -0.066 68.799 68.868 -0.005 0.000 0.891 243 T HN 0.192 nan 8.240 nan 0.000 0.492 244 L N 1.057 122.273 121.223 -0.010 0.000 3.209 244 L HA 0.399 4.736 4.340 -0.004 0.000 0.279 244 L C -0.741 176.120 176.870 -0.014 0.000 1.301 244 L CA -0.528 54.305 54.840 -0.013 0.000 1.004 244 L CB 0.369 42.421 42.059 -0.010 0.000 1.402 244 L HN -0.125 nan 8.230 nan 0.000 0.577 245 D N 0.755 121.146 120.400 -0.014 0.000 2.312 245 D HA 0.058 4.695 4.640 -0.004 0.000 0.252 245 D C 0.763 177.052 176.300 -0.018 0.000 1.150 245 D CA 0.075 54.068 54.000 -0.013 0.000 0.870 245 D CB 1.669 42.464 40.800 -0.009 0.000 1.153 245 D HN 0.055 nan 8.370 nan 0.000 0.457 246 D N 1.749 122.140 120.400 -0.016 0.000 2.103 246 D HA -0.131 4.507 4.640 -0.004 0.000 0.199 246 D C 1.081 177.372 176.300 -0.015 0.000 0.978 246 D CA 0.653 54.642 54.000 -0.018 0.000 0.829 246 D CB 0.104 40.896 40.800 -0.012 0.000 0.981 246 D HN 0.405 nan 8.370 nan 0.000 0.464 247 D N 0.319 120.714 120.400 -0.009 0.000 1.968 247 D HA -0.331 4.307 4.640 -0.004 0.000 0.610 247 D C 1.713 178.012 176.300 -0.001 0.000 0.770 247 D CA 2.480 56.478 54.000 -0.004 0.000 1.714 247 D CB -0.689 40.110 40.800 -0.002 0.000 0.305 247 D HN 0.062 nan 8.370 nan 0.000 0.353 248 Q N -0.576 119.224 119.800 -0.000 0.000 2.377 248 Q HA -0.372 3.966 4.340 -0.004 0.000 0.225 248 Q C 1.965 177.976 176.000 0.017 0.000 1.097 248 Q CA 3.394 59.203 55.803 0.010 0.000 0.985 248 Q CB -1.269 27.469 28.738 0.000 0.000 1.071 248 Q HN 0.546 nan 8.270 nan 0.000 0.505 249 A N -0.562 122.265 122.820 0.012 0.000 1.858 249 A HA -0.149 4.168 4.320 -0.004 0.000 0.216 249 A C 2.041 179.632 177.584 0.012 0.000 1.190 249 A CA 1.701 53.749 52.037 0.017 0.000 0.617 249 A CB -0.836 18.172 19.000 0.014 0.000 0.827 249 A HN 0.365 nan 8.150 nan 0.000 0.443 250 L N -0.445 120.783 121.223 0.007 0.000 1.994 250 L HA -0.113 4.224 4.340 -0.004 0.000 0.208 250 L C 2.557 179.425 176.870 -0.003 0.000 1.071 250 L CA 2.573 57.414 54.840 0.002 0.000 0.745 250 L CB -0.737 41.323 42.059 0.002 0.000 0.892 250 L HN 0.298 nan 8.230 nan 0.000 0.431 251 S N -0.831 114.870 115.700 0.002 0.000 2.387 251 S HA -0.193 4.275 4.470 -0.004 0.000 0.230 251 S C 1.944 176.546 174.600 0.003 0.000 1.035 251 S CA 1.731 59.933 58.200 0.002 0.000 1.014 251 S CB -0.422 62.783 63.200 0.007 0.000 0.836 251 S HN 0.455 nan 8.310 nan 0.000 0.466 252 L N 0.275 121.503 121.223 0.009 0.000 2.044 252 L HA -0.043 4.294 4.340 -0.004 0.000 0.205 252 L C 2.345 179.205 176.870 -0.016 0.000 1.075 252 L CA 0.848 55.695 54.840 0.011 0.000 0.747 252 L CB -0.581 41.498 42.059 0.033 0.000 0.903 252 L HN 0.199 nan 8.230 nan 0.000 0.435 253 V N 0.247 120.143 119.914 -0.030 0.000 2.380 253 V HA -0.339 3.779 4.120 -0.004 0.000 0.251 253 V C 2.377 178.410 176.094 -0.103 0.000 1.063 253 V CA 1.927 64.179 62.300 -0.080 0.000 1.055 253 V CB -0.410 31.374 31.823 -0.065 0.000 0.657 253 V HN 0.484 nan 8.190 nan 0.000 0.455 254 E N -0.027 120.138 120.200 -0.058 0.000 2.015 254 E HA -0.177 4.170 4.350 -0.004 0.000 0.191 254 E C 2.275 178.851 176.600 -0.040 0.000 0.991 254 E CA 1.310 57.681 56.400 -0.049 0.000 0.802 254 E CB -0.384 29.301 29.700 -0.024 0.000 0.759 254 E HN 0.588 nan 8.360 nan 0.000 0.447 255 A N 0.987 123.795 122.820 -0.020 0.000 2.125 255 A HA -0.159 4.158 4.320 -0.004 0.000 0.219 255 A C 2.022 179.606 177.584 -0.001 0.000 1.156 255 A CA 1.043 53.078 52.037 -0.003 0.000 0.671 255 A CB -0.451 18.555 19.000 0.010 0.000 0.794 255 A HN 0.253 nan 8.150 nan 0.000 0.459 256 M N -0.449 119.132 119.600 -0.031 0.000 2.081 256 M HA -0.110 4.367 4.480 -0.004 0.000 0.261 256 M C 1.939 178.224 176.300 -0.025 0.000 1.075 256 M CA 2.026 57.311 55.300 -0.025 0.000 1.133 256 M CB -0.209 32.334 32.600 -0.093 0.000 1.330 256 M HN 0.217 nan 8.290 nan 0.000 0.414 257 V N 0.969 120.790 119.914 -0.154 0.000 2.233 257 V HA -0.299 3.818 4.120 -0.004 0.000 0.247 257 V C 1.932 178.063 176.094 0.062 0.000 1.050 257 V CA 2.347 64.607 62.300 -0.066 0.000 1.010 257 V CB -1.221 30.519 31.823 -0.138 0.000 0.637 257 V HN 0.538 nan 8.190 nan 0.000 0.444 258 E N 0.424 120.638 120.200 0.022 0.000 2.339 258 E HA -0.111 4.236 4.350 -0.004 0.000 0.201 258 E C 1.173 177.802 176.600 0.049 0.000 1.015 258 E CA 0.780 57.200 56.400 0.034 0.000 0.841 258 E CB -0.349 29.362 29.700 0.017 0.000 0.754 258 E HN 0.695 nan 8.360 nan 0.000 0.508 259 A N 1.317 124.177 122.820 0.066 0.000 2.876 259 A HA -0.241 4.077 4.320 -0.004 0.000 0.287 259 A C -0.124 177.491 177.584 0.052 0.000 1.455 259 A CA 0.764 52.845 52.037 0.074 0.000 0.744 259 A CB -2.413 16.633 19.000 0.076 0.000 1.041 259 A HN 0.363 nan 8.150 nan 0.000 0.500 260 N N -0.033 118.693 118.700 0.043 0.000 2.558 260 N HA 0.493 5.231 4.740 -0.004 0.000 0.233 260 N C 1.502 177.035 175.510 0.039 0.000 1.038 260 N CA 0.832 53.902 53.050 0.035 0.000 0.934 260 N CB 0.357 38.859 38.487 0.026 0.000 1.175 260 N HN 0.491 nan 8.380 nan 0.000 0.512 261 G N 2.091 110.916 108.800 0.042 0.000 2.480 261 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.216 261 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.216 261 G C 1.260 176.181 174.900 0.035 0.000 1.200 261 G CA 0.998 46.124 45.100 0.044 0.000 0.782 261 G HN 0.635 nan 8.290 nan 0.000 0.554 262 E N 0.460 120.678 120.200 0.029 0.000 2.023 262 E HA -0.203 4.144 4.350 -0.004 0.000 0.196 262 E C 2.448 179.064 176.600 0.026 0.000 1.003 262 E CA 1.673 58.089 56.400 0.025 0.000 0.809 262 E CB -0.369 29.343 29.700 0.021 0.000 0.755 262 E HN 0.413 nan 8.360 nan 0.000 0.449 263 R N -0.312 120.203 120.500 0.025 0.000 2.117 263 R HA -0.157 4.180 4.340 -0.004 0.000 0.243 263 R C 2.212 178.530 176.300 0.030 0.000 1.143 263 R CA 1.695 57.810 56.100 0.025 0.000 0.968 263 R CB -0.383 29.929 30.300 0.021 0.000 0.863 263 R HN 0.200 nan 8.270 nan 0.000 0.444 264 V N 0.525 120.458 119.914 0.032 0.000 2.237 264 V HA -0.280 3.837 4.120 -0.004 0.000 0.245 264 V C 2.369 178.486 176.094 0.038 0.000 1.046 264 V CA 1.760 64.082 62.300 0.037 0.000 1.007 264 V CB -0.371 31.475 31.823 0.039 0.000 0.638 264 V HN 0.375 nan 8.190 nan 0.000 0.445 265 M N -0.352 119.267 119.600 0.032 0.000 2.346 265 M HA -0.146 4.331 4.480 -0.004 0.000 0.263 265 M C 2.095 178.417 176.300 0.037 0.000 1.064 265 M CA 1.953 57.269 55.300 0.027 0.000 1.083 265 M CB -1.455 31.157 32.600 0.021 0.000 1.399 265 M HN 0.461 nan 8.290 nan 0.000 0.435 266 A N -0.420 122.423 122.820 0.038 0.000 1.887 266 A HA 0.044 4.362 4.320 -0.004 0.000 0.212 266 A C 2.227 179.842 177.584 0.051 0.000 1.198 266 A CA 0.412 52.473 52.037 0.040 0.000 0.628 266 A CB -0.473 18.545 19.000 0.031 0.000 0.847 266 A HN 0.396 nan 8.150 nan 0.000 0.449 267 L N -0.290 120.964 121.223 0.052 0.000 1.970 267 L HA -0.213 4.125 4.340 -0.004 0.000 0.212 267 L C 2.478 179.409 176.870 0.102 0.000 1.071 267 L CA 1.654 56.531 54.840 0.061 0.000 0.751 267 L CB -0.709 41.382 42.059 0.052 0.000 0.889 267 L HN 0.346 nan 8.230 nan 0.000 0.432 268 I N 0.249 120.892 120.570 0.122 0.000 2.229 268 I HA -0.400 3.768 4.170 -0.004 0.000 0.250 268 I C 2.445 178.714 176.117 0.254 0.000 1.096 268 I CA 1.481 62.905 61.300 0.207 0.000 1.358 268 I CB -0.350 37.712 38.000 0.104 0.000 1.047 268 I HN 0.445 nan 8.210 nan 0.000 0.422 269 N N 0.406 119.195 118.700 0.148 0.000 2.333 269 N HA -0.168 4.570 4.740 -0.004 0.000 0.178 269 N C 1.749 177.323 175.510 0.105 0.000 1.018 269 N CA 0.969 54.099 53.050 0.132 0.000 0.882 269 N CB 0.140 38.674 38.487 0.079 0.000 0.984 269 N HN 0.454 nan 8.380 nan 0.000 0.434 270 E N 0.531 120.778 120.200 0.078 0.000 2.051 270 E HA -0.109 4.238 4.350 -0.004 0.000 0.192 270 E C 1.840 178.457 176.600 0.029 0.000 0.991 270 E CA 1.200 57.627 56.400 0.045 0.000 0.799 270 E CB -0.134 29.585 29.700 0.033 0.000 0.748 270 E HN 0.313 nan 8.360 nan 0.000 0.449 271 A N 1.367 124.211 122.820 0.041 0.000 1.948 271 A HA -0.198 4.119 4.320 -0.004 0.000 0.220 271 A C 2.453 179.959 177.584 -0.130 0.000 1.177 271 A CA 2.097 54.107 52.037 -0.046 0.000 0.636 271 A CB -1.023 17.965 19.000 -0.020 0.000 0.815 271 A HN 0.466 nan 8.150 nan 0.000 0.449 272 A N -0.133 122.709 122.820 0.036 0.000 1.892 272 A HA 0.031 4.349 4.320 -0.004 0.000 0.218 272 A C 2.535 180.110 177.584 -0.016 0.000 1.188 272 A CA 2.563 54.638 52.037 0.063 0.000 0.631 272 A CB -1.118 18.035 19.000 0.256 0.000 0.822 272 A HN 1.184 nan 8.150 nan 0.000 0.447 273 A N -0.771 122.050 122.820 0.002 0.000 1.902 273 A HA -0.154 4.164 4.320 -0.004 0.000 0.217 273 A C 2.241 179.799 177.584 -0.043 0.000 1.181 273 A CA 1.683 53.714 52.037 -0.010 0.000 0.623 273 A CB -0.523 18.479 19.000 0.003 0.000 0.818 273 A HN 0.550 nan 8.150 nan 0.000 0.443 274 R N -0.784 119.677 120.500 -0.065 0.000 2.117 274 R HA -0.070 4.268 4.340 -0.004 0.000 0.243 274 R C 0.960 177.196 176.300 -0.107 0.000 1.143 274 R CA 1.237 57.288 56.100 -0.080 0.000 0.968 274 R CB -0.393 29.850 30.300 -0.094 0.000 0.863 274 R HN 0.952 nan 8.270 nan 0.000 0.444 275 G N 0.327 109.032 108.800 -0.158 0.000 2.683 275 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.234 275 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.234 275 G C -0.279 174.474 174.900 -0.245 0.000 1.135 275 G CA -0.304 44.694 45.100 -0.169 0.000 0.975 275 G HN 0.208 nan 8.290 nan 0.000 0.511 276 I N 0.061 120.376 120.570 -0.424 0.000 2.488 276 I HA 0.305 4.473 4.170 -0.004 0.000 0.299 276 I C 0.867 176.642 176.117 -0.571 0.000 0.984 276 I CA -0.667 60.344 61.300 -0.481 0.000 1.250 276 I CB 1.636 39.290 38.000 -0.577 0.000 1.389 276 I HN 0.380 nan 8.210 nan 0.000 0.488 277 E N 4.122 124.120 120.200 -0.336 0.000 2.257 277 E HA -0.001 4.346 4.350 -0.004 0.000 0.278 277 E C -0.183 176.295 176.600 -0.204 0.000 1.049 277 E CA -0.081 56.184 56.400 -0.224 0.000 0.876 277 E CB 0.632 30.269 29.700 -0.104 0.000 1.035 277 E HN 0.425 nan 8.360 nan 0.000 0.419 278 W N 3.219 124.508 121.300 -0.018 0.000 2.418 278 W HA -0.059 4.598 4.660 -0.005 0.000 0.292 278 W C 2.083 178.588 176.519 -0.023 0.000 1.213 278 W CA 0.649 57.982 57.345 -0.019 0.000 1.283 278 W CB 0.046 29.494 29.460 -0.020 0.000 1.119 278 W HN 0.696 nan 8.180 nan 0.000 0.542 279 E N 0.837 121.146 120.200 0.181 0.000 2.160 279 E HA -0.233 4.115 4.350 -0.004 0.000 0.195 279 E C 2.169 178.804 176.600 0.059 0.000 0.991 279 E CA 1.730 58.188 56.400 0.095 0.000 0.810 279 E CB -0.220 29.509 29.700 0.049 0.000 0.742 279 E HN 0.164 nan 8.360 nan 0.000 0.466 280 A N 0.171 123.012 122.820 0.035 0.000 2.016 280 A HA -0.045 4.272 4.320 -0.004 0.000 0.217 280 A C 2.002 179.593 177.584 0.012 0.000 1.162 280 A CA 0.729 52.769 52.037 0.004 0.000 0.662 280 A CB -0.367 18.616 19.000 -0.028 0.000 0.812 280 A HN 0.366 nan 8.150 nan 0.000 0.450 281 L N -0.077 121.169 121.223 0.039 0.000 2.027 281 L HA -0.056 4.282 4.340 -0.004 0.000 0.206 281 L C 2.312 179.221 176.870 0.064 0.000 1.074 281 L CA 1.504 56.378 54.840 0.057 0.000 0.745 281 L CB -0.492 41.643 42.059 0.126 0.000 0.898 281 L HN 0.393 nan 8.230 nan 0.000 0.433 282 L N -1.372 119.898 121.223 0.078 0.000 2.021 282 L HA -0.285 4.053 4.340 -0.004 0.000 0.215 282 L C 2.412 179.289 176.870 0.011 0.000 1.074 282 L CA 1.649 56.512 54.840 0.039 0.000 0.760 282 L CB -0.902 41.175 42.059 0.029 0.000 0.889 282 L HN 0.175 nan 8.230 nan 0.000 0.433 283 V N -0.569 119.352 119.914 0.011 0.000 2.407 283 V HA -0.276 3.841 4.120 -0.004 0.000 0.248 283 V C 2.406 178.507 176.094 0.011 0.000 1.055 283 V CA 1.842 64.143 62.300 0.001 0.000 1.049 283 V CB -0.587 31.237 31.823 0.001 0.000 0.662 283 V HN 0.479 nan 8.190 nan 0.000 0.455 284 E N -0.233 119.976 120.200 0.015 0.000 2.072 284 E HA -0.191 4.156 4.350 -0.004 0.000 0.191 284 E C 2.306 178.925 176.600 0.031 0.000 0.985 284 E CA 1.345 57.756 56.400 0.019 0.000 0.801 284 E CB -0.071 29.636 29.700 0.011 0.000 0.750 284 E HN 0.546 nan 8.360 nan 0.000 0.452 285 M N 0.266 119.883 119.600 0.028 0.000 2.059 285 M HA -0.204 4.273 4.480 -0.004 0.000 0.259 285 M C 2.546 178.877 176.300 0.051 0.000 1.072 285 M CA 1.324 56.644 55.300 0.032 0.000 1.117 285 M CB -0.620 31.994 32.600 0.024 0.000 1.320 285 M HN 0.192 nan 8.290 nan 0.000 0.408 286 L N 0.096 121.331 121.223 0.019 0.000 2.021 286 L HA -0.228 4.109 4.340 -0.004 0.000 0.215 286 L C 2.691 179.684 176.870 0.205 0.000 1.074 286 L CA 1.685 56.537 54.840 0.019 0.000 0.760 286 L CB -1.246 40.739 42.059 -0.123 0.000 0.889 286 L HN 0.467 nan 8.230 nan 0.000 0.433 287 G N -0.497 108.380 108.800 0.127 0.000 2.421 287 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.216 287 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.216 287 G C 1.604 176.603 174.900 0.165 0.000 1.171 287 G CA 0.685 45.865 45.100 0.134 0.000 0.775 287 G HN 0.240 nan 8.290 nan 0.000 0.543 288 L N -0.049 121.243 121.223 0.116 0.000 1.990 288 L HA -0.127 4.211 4.340 -0.004 0.000 0.213 288 L C 3.006 179.948 176.870 0.120 0.000 1.072 288 L CA 1.033 55.930 54.840 0.094 0.000 0.755 288 L CB -0.393 41.699 42.059 0.055 0.000 0.889 288 L HN 0.233 nan 8.230 nan 0.000 0.432 289 L N -1.541 119.783 121.223 0.168 0.000 2.046 289 L HA -0.276 4.061 4.340 -0.004 0.000 0.208 289 L C 2.548 179.520 176.870 0.170 0.000 1.077 289 L CA 1.336 56.289 54.840 0.189 0.000 0.747 289 L CB -0.846 41.403 42.059 0.317 0.000 0.896 289 L HN 0.327 nan 8.230 nan 0.000 0.432 290 H N 0.227 119.391 119.070 0.156 0.000 2.251 290 H HA -0.252 4.305 4.556 0.001 0.000 0.294 290 H C 2.424 177.756 175.328 0.008 0.000 1.078 290 H CA 2.214 58.279 56.048 0.028 0.000 1.246 290 H CB 0.072 29.882 29.762 0.081 0.000 1.358 290 H HN -0.036 nan 8.280 nan 0.000 0.488 291 R N 0.699 121.321 120.500 0.203 0.000 2.136 291 R HA -0.162 4.176 4.340 -0.004 0.000 0.242 291 R C 2.503 178.817 176.300 0.024 0.000 1.131 291 R CA 2.165 58.330 56.100 0.108 0.000 0.937 291 R CB -1.085 29.270 30.300 0.091 0.000 0.863 291 R HN 0.558 nan 8.270 nan 0.000 0.435 292 I N -0.058 120.526 120.570 0.024 0.000 2.091 292 I HA -0.330 3.838 4.170 -0.004 0.000 0.239 292 I C 2.309 178.408 176.117 -0.030 0.000 1.061 292 I CA 1.625 62.927 61.300 0.002 0.000 1.317 292 I CB -0.635 37.373 38.000 0.013 0.000 1.031 292 I HN 0.335 nan 8.210 nan 0.000 0.401 293 A N 0.594 123.377 122.820 -0.062 0.000 2.009 293 A HA -0.262 4.056 4.320 -0.004 0.000 0.222 293 A C 2.276 179.789 177.584 -0.118 0.000 1.175 293 A CA 2.205 54.177 52.037 -0.109 0.000 0.651 293 A CB -0.573 18.301 19.000 -0.210 0.000 0.815 293 A HN 0.504 nan 8.150 nan 0.000 0.459 294 M N -1.404 118.126 119.600 -0.117 0.000 2.516 294 M HA 0.039 4.516 4.480 -0.004 0.000 0.259 294 M C 1.703 177.976 176.300 -0.045 0.000 1.146 294 M CA 0.500 55.744 55.300 -0.094 0.000 1.122 294 M CB -0.033 32.508 32.600 -0.099 0.000 1.341 294 M HN 0.153 nan 8.290 nan 0.000 0.478 295 V N 1.072 120.969 119.914 -0.029 0.000 2.867 295 V HA -0.222 3.896 4.120 -0.004 0.000 0.260 295 V C 1.827 177.909 176.094 -0.019 0.000 1.099 295 V CA 1.482 63.773 62.300 -0.016 0.000 1.122 295 V CB -1.031 30.787 31.823 -0.007 0.000 0.708 295 V HN 0.566 nan 8.190 nan 0.000 0.490 296 Q N -0.833 118.950 119.800 -0.028 0.000 2.415 296 Q HA 0.113 4.450 4.340 -0.004 0.000 0.206 296 Q C 1.045 177.028 176.000 -0.029 0.000 0.946 296 Q CA 0.404 56.191 55.803 -0.025 0.000 0.951 296 Q CB 0.267 28.989 28.738 -0.027 0.000 1.026 296 Q HN 0.489 nan 8.270 nan 0.000 0.510 297 L N -1.245 119.959 121.223 -0.031 0.000 2.920 297 L HA 0.188 4.526 4.340 -0.004 0.000 0.257 297 L C 0.000 176.858 176.870 -0.020 0.000 1.150 297 L CA 0.021 54.844 54.840 -0.029 0.000 0.959 297 L CB 1.311 43.347 42.059 -0.039 0.000 1.321 297 L HN -0.010 nan 8.230 nan 0.000 0.555 298 S N -2.873 112.817 115.700 -0.017 0.000 2.578 298 S HA 0.423 4.891 4.470 -0.004 0.000 0.285 298 S C -2.648 171.946 174.600 -0.009 0.000 1.126 298 S CA -0.721 57.472 58.200 -0.012 0.000 0.878 298 S CB 1.243 64.437 63.200 -0.010 0.000 1.091 298 S HN -0.195 nan 8.310 nan 0.000 0.450 299 P HA 0.092 nan 4.420 nan 0.000 0.222 299 P C 1.363 178.660 177.300 -0.004 0.000 1.147 299 P CA 1.433 64.530 63.100 -0.005 0.000 0.790 299 P CB -0.131 31.566 31.700 -0.005 0.000 0.780 300 A N -0.005 122.812 122.820 -0.005 0.000 2.168 300 A HA 0.162 4.479 4.320 -0.004 0.000 0.215 300 A C 2.024 179.607 177.584 -0.001 0.000 1.152 300 A CA 1.127 53.162 52.037 -0.004 0.000 0.716 300 A CB -1.092 17.905 19.000 -0.005 0.000 0.794 300 A HN 0.199 nan 8.150 nan 0.000 0.465 301 A N -0.778 122.043 122.820 0.000 0.000 2.276 301 A HA 0.451 4.768 4.320 -0.004 0.000 0.212 301 A C 0.570 178.161 177.584 0.011 0.000 1.230 301 A CA -0.009 52.032 52.037 0.006 0.000 0.844 301 A CB -0.245 18.758 19.000 0.005 0.000 0.860 301 A HN 0.380 nan 8.150 nan 0.000 0.486 302 L N 0.853 122.080 121.223 0.007 0.000 2.282 302 L HA 0.426 4.764 4.340 -0.004 0.000 0.288 302 L C 0.855 177.729 176.870 0.007 0.000 1.033 302 L CA -0.468 54.377 54.840 0.009 0.000 0.807 302 L CB 1.353 43.416 42.059 0.006 0.000 1.209 302 L HN 0.363 nan 8.230 nan 0.000 0.423 303 G N 2.089 110.895 108.800 0.010 0.000 2.491 303 G HA2 -0.120 3.837 3.960 -0.004 0.000 0.238 303 G HA3 -0.120 3.837 3.960 -0.004 0.000 0.238 303 G C 0.961 175.864 174.900 0.005 0.000 1.277 303 G CA -0.278 44.826 45.100 0.007 0.000 0.851 303 G HN 0.806 nan 8.290 nan 0.000 0.573 304 N N 0.723 119.424 118.700 0.002 0.000 2.069 304 N HA -0.199 4.538 4.740 -0.004 0.000 0.196 304 N C 1.617 177.131 175.510 0.007 0.000 1.024 304 N CA 1.662 54.714 53.050 0.003 0.000 0.869 304 N CB -0.294 38.191 38.487 -0.002 0.000 1.035 304 N HN 0.721 nan 8.380 nan 0.000 0.434 305 D N 0.505 120.909 120.400 0.007 0.000 2.454 305 D HA -0.240 4.398 4.640 -0.004 0.000 0.229 305 D C 2.037 178.343 176.300 0.009 0.000 1.176 305 D CA 1.885 55.890 54.000 0.008 0.000 1.003 305 D CB -0.340 40.465 40.800 0.008 0.000 1.467 305 D HN 0.118 nan 8.370 nan 0.000 0.537 306 M N 0.467 120.072 119.600 0.010 0.000 3.143 306 M HA -0.420 4.057 4.480 -0.004 0.000 0.270 306 M C 2.290 178.595 176.300 0.008 0.000 0.901 306 M CA 2.580 57.886 55.300 0.010 0.000 0.981 306 M CB -1.962 30.644 32.600 0.011 0.000 1.436 306 M HN 0.475 nan 8.290 nan 0.000 0.516 307 A N -0.160 122.664 122.820 0.008 0.000 1.317 307 A HA -0.396 3.921 4.320 -0.004 0.000 0.377 307 A C 2.291 179.878 177.584 0.006 0.000 4.993 307 A CA 4.804 56.845 52.037 0.007 0.000 1.006 307 A CB -2.015 16.990 19.000 0.009 0.000 0.619 307 A HN 0.952 nan 8.150 nan 0.000 0.524 308 A N -1.323 121.500 122.820 0.006 0.000 1.892 308 A HA -0.041 4.276 4.320 -0.004 0.000 0.218 308 A C 2.190 179.776 177.584 0.003 0.000 1.188 308 A CA 2.134 54.173 52.037 0.004 0.000 0.631 308 A CB -0.609 18.393 19.000 0.003 0.000 0.822 308 A HN 0.833 nan 8.150 nan 0.000 0.447 309 I N -0.726 119.846 120.570 0.004 0.000 2.500 309 I HA -0.171 3.996 4.170 -0.004 0.000 0.252 309 I C 2.360 178.480 176.117 0.004 0.000 1.142 309 I CA 1.206 62.509 61.300 0.004 0.000 1.451 309 I CB -0.280 37.724 38.000 0.006 0.000 1.093 309 I HN 0.584 nan 8.210 nan 0.000 0.430 310 E N 1.349 121.553 120.200 0.005 0.000 2.164 310 E HA -0.338 4.010 4.350 -0.004 0.000 0.206 310 E C 2.201 178.803 176.600 0.004 0.000 1.032 310 E CA 1.857 58.260 56.400 0.005 0.000 0.832 310 E CB -0.175 29.528 29.700 0.005 0.000 0.742 310 E HN 0.312 nan 8.360 nan 0.000 0.460 311 L N 1.292 122.517 121.223 0.003 0.000 1.971 311 L HA -0.224 4.113 4.340 -0.004 0.000 0.215 311 L C 2.533 179.404 176.870 0.001 0.000 1.072 311 L CA 2.230 57.071 54.840 0.002 0.000 0.758 311 L CB -0.645 41.415 42.059 0.002 0.000 0.889 311 L HN 0.106 nan 8.230 nan 0.000 0.433 312 R N -1.652 118.849 120.500 0.001 0.000 2.103 312 R HA -0.210 4.127 4.340 -0.004 0.000 0.242 312 R C 2.180 178.480 176.300 -0.001 0.000 1.142 312 R CA 1.805 57.905 56.100 -0.001 0.000 0.960 312 R CB -0.430 29.869 30.300 -0.001 0.000 0.858 312 R HN 0.368 nan 8.270 nan 0.000 0.439 313 M N 0.162 119.763 119.600 0.001 0.000 2.086 313 M HA -0.161 4.317 4.480 -0.004 0.000 0.261 313 M C 2.178 178.479 176.300 0.001 0.000 1.067 313 M CA 1.735 57.036 55.300 0.003 0.000 1.116 313 M CB -0.712 31.893 32.600 0.007 0.000 1.348 313 M HN 0.149 nan 8.290 nan 0.000 0.407 314 R N -0.218 120.283 120.500 0.002 0.000 2.073 314 R HA -0.177 4.161 4.340 -0.004 0.000 0.234 314 R C 2.161 178.461 176.300 0.000 0.000 1.134 314 R CA 1.431 57.531 56.100 0.001 0.000 0.952 314 R CB -0.387 29.914 30.300 0.001 0.000 0.850 314 R HN 0.273 nan 8.270 nan 0.000 0.433 315 E N 1.129 121.329 120.200 0.000 0.000 2.085 315 E HA -0.190 4.157 4.350 -0.004 0.000 0.194 315 E C 1.767 178.367 176.600 -0.000 0.000 0.994 315 E CA 1.053 57.453 56.400 0.000 0.000 0.801 315 E CB -0.233 29.467 29.700 -0.000 0.000 0.743 315 E HN 0.085 nan 8.360 nan 0.000 0.453 316 L N -0.109 121.112 121.223 -0.003 0.000 2.083 316 L HA -0.086 4.252 4.340 -0.004 0.000 0.209 316 L C 2.174 179.043 176.870 -0.001 0.000 1.083 316 L CA 1.945 56.781 54.840 -0.006 0.000 0.752 316 L CB -0.783 41.268 42.059 -0.014 0.000 0.899 316 L HN 0.239 nan 8.230 nan 0.000 0.433 317 A N -1.010 121.810 122.820 0.001 0.000 1.898 317 A HA -0.188 4.130 4.320 -0.004 0.000 0.216 317 A C 2.427 180.014 177.584 0.005 0.000 1.181 317 A CA 1.413 53.451 52.037 0.002 0.000 0.620 317 A CB -0.469 18.530 19.000 -0.002 0.000 0.819 317 A HN 0.373 nan 8.150 nan 0.000 0.442 318 R N -0.527 119.975 120.500 0.004 0.000 2.105 318 R HA -0.101 4.236 4.340 -0.004 0.000 0.239 318 R C 1.142 177.448 176.300 0.009 0.000 1.135 318 R CA 1.708 57.810 56.100 0.005 0.000 0.967 318 R CB -0.296 30.006 30.300 0.003 0.000 0.861 318 R HN 0.677 nan 8.270 nan 0.000 0.442 319 T N -2.407 112.154 114.554 0.011 0.000 3.266 319 T HA 0.433 4.780 4.350 -0.004 0.000 0.278 319 T C 0.217 174.933 174.700 0.027 0.000 1.010 319 T CA -0.350 61.759 62.100 0.015 0.000 0.909 319 T CB -0.058 68.817 68.868 0.011 0.000 1.122 319 T HN -0.090 nan 8.240 nan 0.000 0.536 320 I N 1.305 121.895 120.570 0.034 0.000 2.607 320 I HA 0.407 4.574 4.170 -0.004 0.000 0.290 320 I C -2.753 173.399 176.117 0.059 0.000 1.129 320 I CA -2.898 58.438 61.300 0.061 0.000 1.042 320 I CB 2.778 40.824 38.000 0.077 0.000 1.242 320 I HN -0.130 nan 8.210 nan 0.000 0.421 321 P HA 0.059 nan 4.420 nan 0.000 0.261 321 P C -2.137 175.195 177.300 0.053 0.000 1.183 321 P CA -0.852 62.276 63.100 0.046 0.000 0.761 321 P CB 0.054 31.777 31.700 0.039 0.000 0.785 322 P HA -0.196 nan 4.420 nan 0.000 0.218 322 P C 1.425 178.740 177.300 0.026 0.000 1.146 322 P CA 1.686 64.799 63.100 0.021 0.000 0.813 322 P CB -0.323 31.376 31.700 -0.000 0.000 0.778 323 T N -4.646 109.922 114.554 0.024 0.000 2.978 323 T HA -0.059 4.288 4.350 -0.004 0.000 0.262 323 T C 1.564 176.281 174.700 0.028 0.000 1.063 323 T CA 0.979 63.091 62.100 0.020 0.000 1.140 323 T CB -0.939 67.936 68.868 0.010 0.000 0.886 323 T HN -0.080 nan 8.240 nan 0.000 0.470 324 D N 1.133 121.557 120.400 0.041 0.000 2.117 324 D HA 0.035 4.672 4.640 -0.004 0.000 0.197 324 D C 2.013 178.404 176.300 0.153 0.000 0.987 324 D CA 0.854 54.879 54.000 0.040 0.000 0.829 324 D CB -0.255 40.617 40.800 0.119 0.000 0.961 324 D HN 0.391 nan 8.370 nan 0.000 0.460 325 I N 0.189 120.891 120.570 0.220 0.000 2.090 325 I HA -0.315 3.852 4.170 -0.004 0.000 0.236 325 I C 2.424 178.675 176.117 0.222 0.000 1.064 325 I CA 1.224 62.692 61.300 0.280 0.000 1.324 325 I CB -0.538 37.549 38.000 0.144 0.000 1.044 325 I HN 0.081 nan 8.210 nan 0.000 0.399 326 Q N 1.057 120.918 119.800 0.102 0.000 2.217 326 Q HA -0.269 4.069 4.340 -0.004 0.000 0.209 326 Q C 2.026 178.120 176.000 0.155 0.000 0.988 326 Q CA 1.895 57.749 55.803 0.085 0.000 0.878 326 Q CB -0.419 28.327 28.738 0.014 0.000 0.909 326 Q HN 0.417 nan 8.270 nan 0.000 0.424 327 L N -0.645 120.637 121.223 0.098 0.000 1.994 327 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 327 L C 1.795 178.713 176.870 0.081 0.000 1.071 327 L CA 1.949 56.813 54.840 0.040 0.000 0.745 327 L CB -0.988 41.027 42.059 -0.074 0.000 0.892 327 L HN 0.345 nan 8.230 nan 0.000 0.431 328 Y N -1.744 118.636 120.300 0.133 0.000 2.165 328 Y HA -0.319 4.226 4.550 -0.008 0.000 0.286 328 Y C 2.519 178.497 175.900 0.130 0.000 1.155 328 Y CA 2.233 60.404 58.100 0.119 0.000 1.164 328 Y CB -1.038 37.488 38.460 0.110 0.000 0.978 328 Y HN 0.265 nan 8.280 nan 0.000 0.513 329 Y N 0.833 121.265 120.300 0.220 0.000 2.053 329 Y HA -0.402 4.148 4.550 -0.001 0.000 0.277 329 Y C 2.673 178.634 175.900 0.103 0.000 1.159 329 Y CA 2.289 60.474 58.100 0.140 0.000 1.125 329 Y CB -0.761 37.769 38.460 0.117 0.000 0.969 329 Y HN 0.152 nan 8.280 nan 0.000 0.492 330 Q N -0.950 119.008 119.800 0.263 0.000 2.047 330 Q HA -0.295 4.043 4.340 -0.004 0.000 0.211 330 Q C 2.048 178.073 176.000 0.042 0.000 1.005 330 Q CA 3.154 59.037 55.803 0.133 0.000 0.866 330 Q CB -0.406 28.395 28.738 0.105 0.000 0.938 330 Q HN 0.550 nan 8.270 nan 0.000 0.414 331 T N 1.004 115.592 114.554 0.057 0.000 2.788 331 T HA -0.127 4.220 4.350 -0.004 0.000 0.268 331 T C 1.856 176.561 174.700 0.008 0.000 1.044 331 T CA 1.022 63.145 62.100 0.037 0.000 1.139 331 T CB -0.186 68.725 68.868 0.072 0.000 0.867 331 T HN 0.173 nan 8.240 nan 0.000 0.454 332 L N 0.143 121.359 121.223 -0.011 0.000 2.007 332 L HA 0.022 4.359 4.340 -0.004 0.000 0.205 332 L C 2.484 179.283 176.870 -0.120 0.000 1.073 332 L CA 0.660 55.463 54.840 -0.062 0.000 0.744 332 L CB -0.691 41.321 42.059 -0.078 0.000 0.898 332 L HN 0.178 nan 8.230 nan 0.000 0.435 333 L N 0.422 121.502 121.223 -0.238 0.000 2.085 333 L HA -0.309 4.028 4.340 -0.004 0.000 0.218 333 L C 2.308 179.134 176.870 -0.074 0.000 1.080 333 L CA 1.935 56.653 54.840 -0.203 0.000 0.776 333 L CB -0.543 41.375 42.059 -0.234 0.000 0.891 333 L HN 0.137 nan 8.230 nan 0.000 0.437 334 I N -0.822 119.723 120.570 -0.042 0.000 2.113 334 I HA -0.256 3.911 4.170 -0.004 0.000 0.238 334 I C 2.515 178.626 176.117 -0.009 0.000 1.070 334 I CA 1.539 62.832 61.300 -0.013 0.000 1.332 334 I CB -1.166 36.829 38.000 -0.007 0.000 1.044 334 I HN 0.447 nan 8.210 nan 0.000 0.402 335 G N 0.423 109.212 108.800 -0.018 0.000 2.475 335 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.220 335 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.220 335 G C 1.772 176.666 174.900 -0.010 0.000 1.125 335 G CA 0.866 45.956 45.100 -0.016 0.000 0.755 335 G HN 0.321 nan 8.290 nan 0.000 0.565 336 R N 0.549 121.039 120.500 -0.018 0.000 2.062 336 R HA 0.002 4.339 4.340 -0.004 0.000 0.231 336 R C 2.369 178.669 176.300 0.001 0.000 1.136 336 R CA 1.371 57.463 56.100 -0.013 0.000 0.948 336 R CB -0.302 29.982 30.300 -0.027 0.000 0.845 336 R HN 0.244 nan 8.270 nan 0.000 0.430 337 K N 0.145 120.553 120.400 0.013 0.000 2.360 337 K HA -0.153 4.164 4.320 -0.004 0.000 0.201 337 K C 1.515 178.173 176.600 0.097 0.000 1.046 337 K CA 1.464 57.778 56.287 0.045 0.000 0.940 337 K CB 0.072 32.601 32.500 0.049 0.000 0.748 337 K HN 0.426 nan 8.250 nan 0.000 0.465 338 E N -0.104 120.144 120.200 0.080 0.000 2.389 338 E HA -0.024 4.323 4.350 -0.004 0.000 0.199 338 E C 1.505 178.154 176.600 0.081 0.000 0.978 338 E CA -0.151 56.336 56.400 0.145 0.000 0.912 338 E CB 0.172 29.920 29.700 0.080 0.000 0.907 338 E HN 0.033 nan 8.360 nan 0.000 0.494 339 L N 2.194 123.418 121.223 0.001 0.000 2.064 339 L HA -0.197 4.140 4.340 -0.004 0.000 0.216 339 L C -0.924 175.887 176.870 -0.099 0.000 1.077 339 L CA 2.195 57.010 54.840 -0.041 0.000 0.766 339 L CB -0.922 41.119 42.059 -0.030 0.000 0.890 339 L HN 0.112 nan 8.230 nan 0.000 0.435 340 P HA -0.143 nan 4.420 nan 0.000 0.221 340 P C 1.050 178.145 177.300 -0.341 0.000 1.150 340 P CA 1.560 64.444 63.100 -0.360 0.000 0.800 340 P CB -0.110 31.183 31.700 -0.679 0.000 0.787 341 Y N -0.515 119.774 120.300 -0.018 0.000 2.509 341 Y HA 0.373 4.920 4.550 -0.005 0.000 0.270 341 Y C 1.628 177.509 175.900 -0.031 0.000 1.103 341 Y CA -0.407 57.680 58.100 -0.022 0.000 1.278 341 Y CB -0.599 37.848 38.460 -0.021 0.000 1.087 341 Y HN -0.178 nan 8.280 nan 0.000 0.542 342 A N 1.898 124.767 122.820 0.082 0.000 2.547 342 A HA 0.027 4.345 4.320 -0.004 0.000 0.233 342 A C -1.395 176.187 177.584 -0.004 0.000 1.067 342 A CA -0.945 51.101 52.037 0.015 0.000 0.763 342 A CB -0.281 18.700 19.000 -0.031 0.000 1.007 342 A HN 0.130 nan 8.150 nan 0.000 0.506 343 P HA -0.115 nan 4.420 nan 0.000 0.210 343 P C 0.314 177.593 177.300 -0.035 0.000 1.185 343 P CA 1.227 64.314 63.100 -0.021 0.000 0.924 343 P CB 0.003 31.683 31.700 -0.032 0.000 0.786 344 D N -2.252 118.110 120.400 -0.063 0.000 2.387 344 D HA 0.154 4.791 4.640 -0.004 0.000 0.255 344 D C 1.428 177.659 176.300 -0.115 0.000 1.081 344 D CA -0.490 53.462 54.000 -0.081 0.000 0.994 344 D CB 1.041 41.775 40.800 -0.111 0.000 1.127 344 D HN -0.195 nan 8.370 nan 0.000 0.513 345 R N 0.972 121.403 120.500 -0.115 0.000 2.080 345 R HA 0.012 4.349 4.340 -0.004 0.000 0.222 345 R C 2.090 178.131 176.300 -0.432 0.000 1.107 345 R CA 0.252 56.269 56.100 -0.138 0.000 0.980 345 R CB -0.157 30.172 30.300 0.047 0.000 0.879 345 R HN 0.463 nan 8.270 nan 0.000 0.439 346 R N 1.272 121.306 120.500 -0.776 0.000 2.122 346 R HA -0.164 4.173 4.340 -0.004 0.000 0.236 346 R C 2.319 178.204 176.300 -0.691 0.000 1.129 346 R CA 2.066 57.367 56.100 -1.332 0.000 0.925 346 R CB -0.297 29.439 30.300 -0.941 0.000 0.850 346 R HN 0.108 nan 8.270 nan 0.000 0.431 347 M N -0.302 119.060 119.600 -0.397 0.000 2.108 347 M HA -0.171 4.307 4.480 -0.004 0.000 0.257 347 M C 2.305 178.474 176.300 -0.219 0.000 1.071 347 M CA 2.000 57.148 55.300 -0.252 0.000 1.093 347 M CB -0.590 31.914 32.600 -0.160 0.000 1.345 347 M HN 0.550 nan 8.290 nan 0.000 0.403 348 G N -0.960 107.718 108.800 -0.203 0.000 2.471 348 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.219 348 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.219 348 G C 1.383 176.203 174.900 -0.133 0.000 1.125 348 G CA 0.687 45.705 45.100 -0.137 0.000 0.775 348 G HN 0.363 nan 8.290 nan 0.000 0.548 349 V N 0.082 119.877 119.914 -0.198 0.000 2.426 349 V HA -0.040 4.078 4.120 -0.004 0.000 0.242 349 V C 2.492 178.506 176.094 -0.133 0.000 1.036 349 V CA 1.488 63.707 62.300 -0.135 0.000 1.044 349 V CB -0.395 31.342 31.823 -0.142 0.000 0.688 349 V HN 0.367 nan 8.190 nan 0.000 0.462 350 E N -0.156 119.920 120.200 -0.206 0.000 2.048 350 E HA -0.291 4.056 4.350 -0.004 0.000 0.202 350 E C 2.283 178.818 176.600 -0.108 0.000 1.021 350 E CA 1.739 58.049 56.400 -0.151 0.000 0.825 350 E CB -0.228 29.363 29.700 -0.182 0.000 0.756 350 E HN 0.297 nan 8.360 nan 0.000 0.454 351 M N 0.348 119.873 119.600 -0.124 0.000 2.202 351 M HA -0.141 4.337 4.480 -0.004 0.000 0.262 351 M C 2.203 178.439 176.300 -0.108 0.000 1.063 351 M CA 1.525 56.751 55.300 -0.124 0.000 1.097 351 M CB -0.792 31.735 32.600 -0.122 0.000 1.382 351 M HN 0.110 nan 8.290 nan 0.000 0.413 352 T N 0.842 115.349 114.554 -0.078 0.000 2.857 352 T HA -0.032 4.316 4.350 -0.004 0.000 0.266 352 T C 1.910 176.602 174.700 -0.012 0.000 1.048 352 T CA 0.859 62.932 62.100 -0.044 0.000 1.139 352 T CB -0.094 68.757 68.868 -0.028 0.000 0.874 352 T HN 0.337 nan 8.240 nan 0.000 0.455 353 L N 0.322 121.540 121.223 -0.009 0.000 2.141 353 L HA 0.026 4.363 4.340 -0.004 0.000 0.209 353 L C 2.366 179.263 176.870 0.044 0.000 1.094 353 L CA 0.830 55.689 54.840 0.031 0.000 0.763 353 L CB -0.536 41.539 42.059 0.027 0.000 0.908 353 L HN 0.235 nan 8.230 nan 0.000 0.437 354 L N -0.630 120.591 121.223 -0.004 0.000 2.017 354 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 354 L C 2.809 179.696 176.870 0.029 0.000 1.073 354 L CA 1.107 55.954 54.840 0.011 0.000 0.745 354 L CB -0.352 41.640 42.059 -0.111 0.000 0.894 354 L HN 0.121 nan 8.230 nan 0.000 0.432 355 R N -0.145 120.298 120.500 -0.095 0.000 2.119 355 R HA -0.211 4.127 4.340 -0.004 0.000 0.246 355 R C 2.219 178.595 176.300 0.127 0.000 1.146 355 R CA 1.802 57.870 56.100 -0.053 0.000 0.962 355 R CB -0.589 29.667 30.300 -0.074 0.000 0.863 355 R HN 0.430 nan 8.270 nan 0.000 0.442 356 A N -0.617 122.280 122.820 0.128 0.000 2.016 356 A HA 0.017 4.335 4.320 -0.004 0.000 0.217 356 A C 2.038 179.773 177.584 0.253 0.000 1.162 356 A CA 0.743 52.899 52.037 0.199 0.000 0.662 356 A CB -0.193 18.950 19.000 0.239 0.000 0.812 356 A HN 0.250 nan 8.150 nan 0.000 0.450 357 L N -1.752 119.608 121.223 0.230 0.000 2.127 357 L HA 0.031 4.368 4.340 -0.004 0.000 0.203 357 L C 2.542 179.531 176.870 0.197 0.000 1.080 357 L CA 1.248 56.220 54.840 0.220 0.000 0.768 357 L CB -0.052 42.110 42.059 0.172 0.000 0.924 357 L HN 0.415 nan 8.230 nan 0.000 0.444 358 A N -2.274 120.703 122.820 0.262 0.000 2.340 358 A HA 0.302 4.620 4.320 -0.004 0.000 0.213 358 A C 0.320 177.942 177.584 0.064 0.000 1.299 358 A CA -0.221 51.914 52.037 0.164 0.000 0.994 358 A CB 0.292 19.404 19.000 0.187 0.000 1.132 358 A HN 0.107 nan 8.150 nan 0.000 0.519 359 F N -0.788 119.189 119.950 0.044 0.000 2.572 359 F HA 0.719 5.243 4.527 -0.005 0.000 0.342 359 F C 0.201 176.062 175.800 0.101 0.000 1.064 359 F CA -1.054 56.980 58.000 0.056 0.000 1.008 359 F CB 0.913 39.935 39.000 0.037 0.000 1.303 359 F HN 0.173 nan 8.300 nan 0.000 0.492 360 H N 0.069 119.227 119.070 0.146 0.000 2.865 360 H HA 0.531 5.084 4.556 -0.005 0.000 0.362 360 H C -2.840 172.529 175.328 0.068 0.000 1.114 360 H CA -2.466 53.613 56.048 0.052 0.000 1.208 360 H CB 1.669 31.430 29.762 -0.001 0.000 1.727 360 H HN 0.211 nan 8.280 nan 0.000 0.534 361 P HA 0.293 nan 4.420 nan 0.000 0.287 361 P C -0.772 176.308 177.300 -0.366 0.000 1.294 361 P CA -0.639 62.321 63.100 -0.234 0.000 0.776 361 P CB 0.633 32.218 31.700 -0.192 0.000 0.889 362 R N 3.742 124.141 120.500 -0.168 0.000 2.457 362 R HA 0.782 5.120 4.340 -0.004 0.000 0.284 362 R C 0.144 176.396 176.300 -0.081 0.000 1.024 362 R CA -0.738 55.291 56.100 -0.120 0.000 1.025 362 R CB 0.985 31.269 30.300 -0.027 0.000 1.063 362 R HN 0.479 nan 8.270 nan 0.000 0.493 363 M N 0.000 119.562 119.600 -0.063 0.000 2.572 363 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 363 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 363 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 363 M HN 0.000 nan 8.290 nan 0.000 0.411