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 1xk0_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLA DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYESRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.291 177.300 -0.015 0.000 1.155 10 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 10 P CB 0.000 31.694 31.700 -0.009 0.000 0.726 11 Q N -0.274 119.517 119.800 -0.014 0.000 2.230 11 Q HA -0.024 4.314 4.340 -0.002 0.000 0.202 11 Q C -0.181 175.806 176.000 -0.021 0.000 0.963 11 Q CA 1.043 56.836 55.803 -0.016 0.000 0.866 11 Q CB 0.085 28.814 28.738 -0.014 0.000 0.931 11 Q HN 0.315 nan 8.270 nan 0.000 0.452 12 D N 0.823 121.211 120.400 -0.021 0.000 2.383 12 D HA -0.047 4.591 4.640 -0.002 0.000 0.252 12 D C 1.051 177.329 176.300 -0.037 0.000 1.166 12 D CA -0.039 53.945 54.000 -0.027 0.000 0.879 12 D CB 1.508 42.295 40.800 -0.021 0.000 1.164 12 D HN 0.184 nan 8.370 nan 0.000 0.462 13 L N 4.243 125.436 121.223 -0.049 0.000 2.013 13 L HA -0.298 4.041 4.340 -0.002 0.000 0.212 13 L C 2.293 179.104 176.870 -0.098 0.000 1.073 13 L CA 2.297 57.093 54.840 -0.072 0.000 0.753 13 L CB -1.027 40.983 42.059 -0.081 0.000 0.890 13 L HN 0.515 nan 8.230 nan 0.000 0.432 14 S N -1.494 114.159 115.700 -0.079 0.000 2.387 14 S HA -0.270 4.198 4.470 -0.002 0.000 0.230 14 S C 1.927 176.513 174.600 -0.023 0.000 1.035 14 S CA 1.436 59.601 58.200 -0.058 0.000 1.014 14 S CB -0.708 62.498 63.200 0.010 0.000 0.836 14 S HN 0.597 nan 8.310 nan 0.000 0.466 15 E N 1.657 121.847 120.200 -0.017 0.000 2.107 15 E HA 0.230 4.578 4.350 -0.002 0.000 0.191 15 E C 2.257 178.849 176.600 -0.013 0.000 0.982 15 E CA 0.990 57.388 56.400 -0.003 0.000 0.809 15 E CB -0.617 29.080 29.700 -0.005 0.000 0.756 15 E HN 0.635 nan 8.360 nan 0.000 0.459 16 A N 0.255 123.055 122.820 -0.032 0.000 1.933 16 A HA -0.136 4.182 4.320 -0.002 0.000 0.218 16 A C 2.138 179.699 177.584 -0.037 0.000 1.175 16 A CA 1.016 53.033 52.037 -0.033 0.000 0.628 16 A CB -0.604 18.372 19.000 -0.039 0.000 0.814 16 A HN 0.254 nan 8.150 nan 0.000 0.444 17 L N -0.839 120.339 121.223 -0.076 0.000 2.056 17 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 17 L C 2.629 179.530 176.870 0.051 0.000 1.078 17 L CA 1.833 56.622 54.840 -0.084 0.000 0.749 17 L CB -0.338 41.488 42.059 -0.388 0.000 0.901 17 L HN 0.433 nan 8.230 nan 0.000 0.433 18 K N 0.235 120.683 120.400 0.080 0.000 2.026 18 K HA -0.261 4.058 4.320 -0.002 0.000 0.208 18 K C 2.094 178.716 176.600 0.037 0.000 1.048 18 K CA 1.795 58.152 56.287 0.116 0.000 0.929 18 K CB -0.014 32.544 32.500 0.098 0.000 0.713 18 K HN 0.237 nan 8.250 nan 0.000 0.439 19 E N -0.314 119.893 120.200 0.011 0.000 2.077 19 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 19 E C 1.718 178.306 176.600 -0.020 0.000 0.989 19 E CA 1.027 57.421 56.400 -0.010 0.000 0.800 19 E CB -0.085 29.609 29.700 -0.010 0.000 0.746 19 E HN 0.416 nan 8.360 nan 0.000 0.452 20 A N 0.348 123.159 122.820 -0.016 0.000 1.930 20 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 20 A C 2.239 179.793 177.584 -0.049 0.000 1.175 20 A CA 1.784 53.807 52.037 -0.024 0.000 0.627 20 A CB -0.639 18.352 19.000 -0.015 0.000 0.815 20 A HN 0.427 nan 8.150 nan 0.000 0.443 21 T N -3.280 111.237 114.554 -0.061 0.000 3.235 21 T HA 0.209 4.558 4.350 -0.002 0.000 0.251 21 T C 1.255 175.810 174.700 -0.241 0.000 1.060 21 T CA 0.608 62.586 62.100 -0.203 0.000 0.949 21 T CB 0.236 68.953 68.868 -0.251 0.000 1.020 21 T HN 0.260 nan 8.240 nan 0.000 0.564 22 K N 2.451 122.779 120.400 -0.121 0.000 2.097 22 K HA -0.146 4.172 4.320 -0.002 0.000 0.206 22 K C 2.451 179.003 176.600 -0.079 0.000 1.049 22 K CA 1.666 57.894 56.287 -0.098 0.000 0.933 22 K CB -0.099 32.362 32.500 -0.065 0.000 0.717 22 K HN 0.572 nan 8.250 nan 0.000 0.442 23 E N 0.583 120.733 120.200 -0.084 0.000 2.046 23 E HA -0.122 4.226 4.350 -0.002 0.000 0.190 23 E C 1.930 178.489 176.600 -0.069 0.000 0.982 23 E CA 1.877 58.244 56.400 -0.055 0.000 0.800 23 E CB -0.994 28.680 29.700 -0.043 0.000 0.756 23 E HN 0.206 nan 8.360 nan 0.000 0.449 24 V N -0.173 119.647 119.914 -0.157 0.000 2.515 24 V HA -0.203 3.915 4.120 -0.002 0.000 0.250 24 V C 2.750 178.733 176.094 -0.184 0.000 1.058 24 V CA 2.011 64.209 62.300 -0.171 0.000 1.064 24 V CB -1.152 30.522 31.823 -0.248 0.000 0.675 24 V HN 0.285 nan 8.190 nan 0.000 0.461 25 H N 1.376 120.179 119.070 -0.445 0.000 2.353 25 H HA -0.117 4.438 4.556 -0.003 0.000 0.300 25 H C 2.236 177.571 175.328 0.013 0.000 1.090 25 H CA 2.379 58.306 56.048 -0.202 0.000 1.327 25 H CB -0.362 29.284 29.762 -0.194 0.000 1.383 25 H HN 0.502 nan 8.280 nan 0.000 0.508 26 T N 0.680 115.344 114.554 0.183 0.000 2.821 26 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 26 T C 2.026 176.785 174.700 0.099 0.000 1.046 26 T CA 1.263 63.453 62.100 0.150 0.000 1.139 26 T CB -0.074 68.841 68.868 0.079 0.000 0.871 26 T HN 0.420 nan 8.240 nan 0.000 0.454 27 Q N 0.397 120.242 119.800 0.074 0.000 2.084 27 Q HA -0.078 4.260 4.340 -0.002 0.000 0.202 27 Q C 2.576 178.650 176.000 0.124 0.000 0.978 27 Q CA 1.384 57.235 55.803 0.080 0.000 0.844 27 Q CB -0.259 28.516 28.738 0.062 0.000 0.898 27 Q HN 0.547 nan 8.270 nan 0.000 0.426 28 A N 0.944 123.856 122.820 0.154 0.000 1.908 28 A HA -0.252 4.066 4.320 -0.002 0.000 0.218 28 A C 1.780 179.454 177.584 0.151 0.000 1.181 28 A CA 1.763 53.946 52.037 0.242 0.000 0.627 28 A CB -0.580 18.599 19.000 0.298 0.000 0.818 28 A HN 0.494 nan 8.150 nan 0.000 0.445 29 E N 0.065 120.311 120.200 0.078 0.000 2.058 29 E HA -0.183 4.165 4.350 -0.002 0.000 0.194 29 E C 1.222 177.849 176.600 0.044 0.000 0.997 29 E CA 1.216 57.644 56.400 0.046 0.000 0.801 29 E CB -0.264 29.491 29.700 0.091 0.000 0.746 29 E HN 0.574 nan 8.360 nan 0.000 0.450 30 N N 0.772 119.513 118.700 0.069 0.000 2.571 30 N HA -0.010 4.728 4.740 -0.002 0.000 0.189 30 N C -0.034 175.522 175.510 0.077 0.000 1.154 30 N CA 0.375 53.462 53.050 0.062 0.000 0.907 30 N CB -0.119 38.405 38.487 0.063 0.000 0.977 30 N HN 0.038 nan 8.380 nan 0.000 0.449 31 A N 1.138 124.020 122.820 0.104 0.000 2.545 31 A HA -0.033 4.285 4.320 -0.002 0.000 0.253 31 A C 1.482 179.126 177.584 0.100 0.000 1.074 31 A CA -0.187 51.944 52.037 0.156 0.000 0.760 31 A CB 0.094 19.268 19.000 0.289 0.000 1.005 31 A HN 0.365 nan 8.150 nan 0.000 0.506 32 E N 2.667 122.942 120.200 0.125 0.000 2.065 32 E HA -0.281 4.067 4.350 -0.002 0.000 0.201 32 E C 1.388 178.047 176.600 0.098 0.000 1.016 32 E CA 2.143 58.604 56.400 0.102 0.000 0.818 32 E CB -0.261 29.510 29.700 0.118 0.000 0.749 32 E HN 0.834 nan 8.360 nan 0.000 0.453 33 F N 0.340 120.305 119.950 0.026 0.000 2.126 33 F HA -0.219 4.306 4.527 -0.002 0.000 0.299 33 F C 2.262 178.021 175.800 -0.070 0.000 1.096 33 F CA 2.003 60.011 58.000 0.013 0.000 1.255 33 F CB -0.228 38.818 39.000 0.076 0.000 0.997 33 F HN 0.188 nan 8.300 nan 0.000 0.479 34 M N 1.271 120.770 119.600 -0.168 0.000 2.156 34 M HA -0.068 4.411 4.480 -0.002 0.000 0.264 34 M C 2.359 178.551 176.300 -0.180 0.000 1.067 34 M CA 1.828 56.913 55.300 -0.358 0.000 1.131 34 M CB -0.634 31.618 32.600 -0.580 0.000 1.368 34 M HN 0.261 nan 8.290 nan 0.000 0.416 35 R N -0.731 119.714 120.500 -0.093 0.000 2.092 35 R HA -0.086 4.253 4.340 -0.002 0.000 0.231 35 R C 1.790 178.067 176.300 -0.038 0.000 1.119 35 R CA 2.026 58.100 56.100 -0.043 0.000 0.970 35 R CB -1.381 28.914 30.300 -0.008 0.000 0.864 35 R HN 0.517 nan 8.270 nan 0.000 0.440 36 N N 0.087 118.748 118.700 -0.065 0.000 2.084 36 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 36 N C 1.617 177.089 175.510 -0.063 0.000 1.030 36 N CA 1.222 54.226 53.050 -0.077 0.000 0.849 36 N CB -0.249 38.169 38.487 -0.115 0.000 1.012 36 N HN 0.067 nan 8.380 nan 0.000 0.423 37 F N 2.501 122.255 119.950 -0.328 0.000 2.095 37 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 37 F C 2.613 178.314 175.800 -0.166 0.000 1.104 37 F CA 1.468 59.291 58.000 -0.295 0.000 1.232 37 F CB -0.797 37.966 39.000 -0.395 0.000 0.987 37 F HN 0.056 nan 8.300 nan 0.000 0.475 38 Q N 0.241 120.118 119.800 0.129 0.000 2.248 38 Q HA -0.231 4.108 4.340 -0.002 0.000 0.208 38 Q C 1.529 177.561 176.000 0.054 0.000 0.984 38 Q CA 1.765 57.596 55.803 0.046 0.000 0.875 38 Q CB -0.141 28.586 28.738 -0.017 0.000 0.910 38 Q HN 0.428 nan 8.270 nan 0.000 0.433 39 K N -1.736 118.686 120.400 0.037 0.000 2.374 39 K HA 0.145 4.464 4.320 -0.002 0.000 0.196 39 K C 0.795 177.395 176.600 0.000 0.000 1.023 39 K CA 0.427 56.721 56.287 0.012 0.000 1.103 39 K CB 0.847 33.344 32.500 -0.005 0.000 0.848 39 K HN 0.409 nan 8.250 nan 0.000 0.528 40 G N 1.433 110.239 108.800 0.010 0.000 2.258 40 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.233 40 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.233 40 G C -0.115 174.714 174.900 -0.118 0.000 1.006 40 G CA -0.386 44.687 45.100 -0.045 0.000 0.620 40 G HN 0.383 nan 8.290 nan 0.000 0.511 41 Q N 0.675 120.412 119.800 -0.104 0.000 2.388 41 Q HA 0.499 4.837 4.340 -0.002 0.000 0.246 41 Q C -0.419 175.441 176.000 -0.233 0.000 1.246 41 Q CA 0.421 56.145 55.803 -0.131 0.000 0.895 41 Q CB 1.322 30.006 28.738 -0.089 0.000 1.510 41 Q HN 0.568 nan 8.270 nan 0.000 0.503 42 V N 2.039 121.787 119.914 -0.276 0.000 2.891 42 V HA 0.500 4.618 4.120 -0.002 0.000 0.304 42 V C -0.669 175.282 176.094 -0.239 0.000 1.171 42 V CA -0.407 61.667 62.300 -0.378 0.000 0.943 42 V CB 2.644 34.002 31.823 -0.774 0.000 1.037 42 V HN 0.797 nan 8.190 nan 0.000 0.427 43 T N 2.768 117.235 114.554 -0.144 0.000 2.950 43 T HA 0.533 4.882 4.350 -0.002 0.000 0.288 43 T C 1.028 175.693 174.700 -0.058 0.000 1.035 43 T CA -0.602 61.449 62.100 -0.081 0.000 1.028 43 T CB 1.832 70.683 68.868 -0.028 0.000 1.109 43 T HN 0.682 nan 8.240 nan 0.000 0.514 44 R N 0.300 120.771 120.500 -0.048 0.000 2.103 44 R HA -0.144 4.195 4.340 -0.002 0.000 0.242 44 R C 1.497 177.757 176.300 -0.066 0.000 1.142 44 R CA 2.194 58.259 56.100 -0.059 0.000 0.960 44 R CB -0.469 29.848 30.300 0.029 0.000 0.858 44 R HN 0.689 nan 8.270 nan 0.000 0.439 45 D N -0.979 119.411 120.400 -0.017 0.000 2.178 45 D HA -0.067 4.572 4.640 -0.002 0.000 0.202 45 D C 1.788 178.119 176.300 0.052 0.000 0.974 45 D CA 1.309 55.311 54.000 0.003 0.000 0.841 45 D CB -0.278 40.538 40.800 0.027 0.000 0.953 45 D HN 0.380 nan 8.370 nan 0.000 0.478 46 G N -0.459 108.399 108.800 0.095 0.000 2.394 46 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.215 46 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.215 46 G C 1.407 176.453 174.900 0.243 0.000 1.165 46 G CA -0.006 45.239 45.100 0.242 0.000 0.784 46 G HN 0.198 nan 8.290 nan 0.000 0.535 47 F N 1.628 121.534 119.950 -0.073 0.000 2.102 47 F HA 0.065 4.591 4.527 -0.002 0.000 0.298 47 F C 2.708 178.383 175.800 -0.209 0.000 1.105 47 F CA 1.593 59.499 58.000 -0.158 0.000 1.239 47 F CB -0.107 38.649 39.000 -0.406 0.000 0.991 47 F HN 0.016 nan 8.300 nan 0.000 0.474 48 K N 0.134 120.390 120.400 -0.239 0.000 2.074 48 K HA -0.205 4.114 4.320 -0.002 0.000 0.209 48 K C 2.101 178.719 176.600 0.030 0.000 1.048 48 K CA 1.864 58.026 56.287 -0.209 0.000 0.926 48 K CB -0.508 31.863 32.500 -0.215 0.000 0.713 48 K HN 0.336 nan 8.250 nan 0.000 0.444 49 L N 0.460 121.709 121.223 0.043 0.000 2.083 49 L HA -0.185 4.153 4.340 -0.002 0.000 0.209 49 L C 2.283 179.147 176.870 -0.009 0.000 1.083 49 L CA 0.820 55.695 54.840 0.058 0.000 0.752 49 L CB -0.353 41.721 42.059 0.025 0.000 0.899 49 L HN 0.025 nan 8.230 nan 0.000 0.433 50 V N -0.618 119.266 119.914 -0.050 0.000 2.427 50 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 50 V C 2.525 178.518 176.094 -0.167 0.000 1.051 50 V CA 1.365 63.635 62.300 -0.050 0.000 1.048 50 V CB -0.321 31.538 31.823 0.059 0.000 0.666 50 V HN 0.360 nan 8.190 nan 0.000 0.456 51 M N -0.154 119.275 119.600 -0.285 0.000 2.132 51 M HA -0.044 4.435 4.480 -0.002 0.000 0.263 51 M C 2.426 178.654 176.300 -0.121 0.000 1.065 51 M CA 2.049 57.180 55.300 -0.282 0.000 1.122 51 M CB -1.479 30.961 32.600 -0.266 0.000 1.365 51 M HN 0.386 nan 8.290 nan 0.000 0.411 52 A N -0.082 122.731 122.820 -0.012 0.000 1.902 52 A HA -0.111 4.207 4.320 -0.002 0.000 0.217 52 A C 2.530 180.219 177.584 0.174 0.000 1.181 52 A CA 2.082 54.150 52.037 0.051 0.000 0.623 52 A CB -0.831 18.209 19.000 0.066 0.000 0.818 52 A HN 0.465 nan 8.150 nan 0.000 0.443 53 S N -0.108 115.649 115.700 0.096 0.000 2.359 53 S HA -0.134 4.334 4.470 -0.002 0.000 0.224 53 S C 1.836 176.425 174.600 -0.018 0.000 1.035 53 S CA 1.581 59.823 58.200 0.070 0.000 1.018 53 S CB -0.482 62.711 63.200 -0.012 0.000 0.876 53 S HN 0.509 nan 8.310 nan 0.000 0.448 54 L N -0.210 120.950 121.223 -0.105 0.000 2.083 54 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 54 L C 2.340 179.182 176.870 -0.046 0.000 1.083 54 L CA 1.481 56.224 54.840 -0.162 0.000 0.752 54 L CB -0.569 41.200 42.059 -0.483 0.000 0.899 54 L HN 0.353 nan 8.230 nan 0.000 0.433 55 Y N 0.536 120.724 120.300 -0.187 0.000 2.128 55 Y HA -0.317 4.232 4.550 -0.002 0.000 0.284 55 Y C 2.601 178.391 175.900 -0.183 0.000 1.154 55 Y CA 1.979 59.964 58.100 -0.191 0.000 1.149 55 Y CB -0.452 37.842 38.460 -0.278 0.000 0.976 55 Y HN 0.206 nan 8.280 nan 0.000 0.505 56 H N -0.586 118.380 119.070 -0.174 0.000 2.389 56 H HA -0.097 4.458 4.556 -0.003 0.000 0.299 56 H C 2.271 177.404 175.328 -0.326 0.000 1.081 56 H CA 2.067 57.938 56.048 -0.295 0.000 1.345 56 H CB -0.253 29.446 29.762 -0.106 0.000 1.393 56 H HN 0.348 nan 8.280 nan 0.000 0.520 57 I N -0.442 119.978 120.570 -0.249 0.000 2.179 57 I HA -0.305 3.863 4.170 -0.002 0.000 0.242 57 I C 1.558 177.384 176.117 -0.484 0.000 1.088 57 I CA 1.348 62.331 61.300 -0.528 0.000 1.357 57 I CB -0.270 37.264 38.000 -0.777 0.000 1.051 57 I HN 0.243 nan 8.210 nan 0.000 0.409 58 Y N 0.111 120.231 120.300 -0.301 0.000 2.314 58 Y HA -0.144 4.405 4.550 -0.003 0.000 0.293 58 Y C 2.480 178.259 175.900 -0.200 0.000 1.129 58 Y CA 1.008 58.986 58.100 -0.203 0.000 1.201 58 Y CB -0.476 37.919 38.460 -0.109 0.000 0.999 58 Y HN -0.104 nan 8.280 nan 0.000 0.541 59 V N -0.474 119.323 119.914 -0.194 0.000 2.295 59 V HA -0.346 3.773 4.120 -0.002 0.000 0.246 59 V C 2.450 178.463 176.094 -0.136 0.000 1.049 59 V CA 1.798 63.967 62.300 -0.218 0.000 1.024 59 V CB -1.268 30.291 31.823 -0.441 0.000 0.648 59 V HN 0.449 nan 8.190 nan 0.000 0.447 60 A N -0.162 122.533 122.820 -0.208 0.000 1.855 60 A HA -0.184 4.134 4.320 -0.002 0.000 0.215 60 A C 2.160 179.565 177.584 -0.298 0.000 1.191 60 A CA 2.071 53.920 52.037 -0.313 0.000 0.613 60 A CB -0.714 17.985 19.000 -0.503 0.000 0.829 60 A HN 0.432 nan 8.150 nan 0.000 0.442 61 L N 0.072 121.124 121.223 -0.285 0.000 1.971 61 L HA -0.211 4.127 4.340 -0.002 0.000 0.215 61 L C 2.157 178.999 176.870 -0.046 0.000 1.072 61 L CA 2.779 57.496 54.840 -0.204 0.000 0.758 61 L CB -0.904 40.989 42.059 -0.277 0.000 0.889 61 L HN 0.541 nan 8.230 nan 0.000 0.433 62 E N -0.850 119.386 120.200 0.059 0.000 2.153 62 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 62 E C 2.112 178.765 176.600 0.087 0.000 0.988 62 E CA 1.211 57.710 56.400 0.165 0.000 0.811 62 E CB -0.068 29.778 29.700 0.244 0.000 0.746 62 E HN 0.643 nan 8.360 nan 0.000 0.466 63 E N 0.442 120.661 120.200 0.032 0.000 2.051 63 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 63 E C 1.690 178.297 176.600 0.011 0.000 0.991 63 E CA 0.983 57.406 56.400 0.038 0.000 0.799 63 E CB 0.203 29.948 29.700 0.074 0.000 0.748 63 E HN 0.123 nan 8.360 nan 0.000 0.449 64 E N 0.405 120.584 120.200 -0.036 0.000 2.152 64 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 64 E C 2.171 178.667 176.600 -0.174 0.000 0.983 64 E CA 0.568 56.918 56.400 -0.084 0.000 0.818 64 E CB -0.099 29.524 29.700 -0.130 0.000 0.758 64 E HN 0.455 nan 8.360 nan 0.000 0.467 65 I N 0.802 121.268 120.570 -0.173 0.000 2.315 65 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 65 I C 2.390 178.412 176.117 -0.158 0.000 1.117 65 I CA 0.972 62.096 61.300 -0.292 0.000 1.404 65 I CB -0.046 37.971 38.000 0.028 0.000 1.071 65 I HN 0.025 nan 8.210 nan 0.000 0.419 66 E N 1.174 121.356 120.200 -0.030 0.000 2.106 66 E HA -0.227 4.121 4.350 -0.002 0.000 0.192 66 E C 2.240 178.779 176.600 -0.102 0.000 0.984 66 E CA 1.152 57.530 56.400 -0.036 0.000 0.806 66 E CB -0.152 29.572 29.700 0.040 0.000 0.750 66 E HN 0.175 nan 8.360 nan 0.000 0.458 67 R N -0.105 120.342 120.500 -0.089 0.000 2.120 67 R HA -0.064 4.274 4.340 -0.002 0.000 0.234 67 R C 0.519 176.755 176.300 -0.107 0.000 1.123 67 R CA 1.681 57.733 56.100 -0.080 0.000 0.975 67 R CB -0.071 30.195 30.300 -0.055 0.000 0.866 67 R HN 0.162 nan 8.270 nan 0.000 0.446 68 N N -0.064 118.539 118.700 -0.162 0.000 2.187 68 N HA -0.001 4.738 4.740 -0.002 0.000 0.212 68 N C 0.663 176.100 175.510 -0.121 0.000 1.152 68 N CA -0.125 52.844 53.050 -0.135 0.000 0.872 68 N CB 0.688 39.086 38.487 -0.148 0.000 1.025 68 N HN 0.255 nan 8.380 nan 0.000 0.514 69 K N 1.230 121.480 120.400 -0.250 0.000 2.173 69 K HA -0.195 4.124 4.320 -0.002 0.000 0.207 69 K C 0.728 177.188 176.600 -0.232 0.000 1.046 69 K CA 1.411 57.434 56.287 -0.439 0.000 0.929 69 K CB -0.115 31.734 32.500 -1.085 0.000 0.720 69 K HN 0.330 nan 8.250 nan 0.000 0.453 70 E N 1.097 121.213 120.200 -0.140 0.000 2.479 70 E HA 0.035 4.384 4.350 -0.002 0.000 0.193 70 E C -0.023 176.565 176.600 -0.019 0.000 1.049 70 E CA -0.229 56.130 56.400 -0.068 0.000 0.870 70 E CB 0.580 30.246 29.700 -0.057 0.000 0.944 70 E HN 0.211 nan 8.360 nan 0.000 0.492 71 S N 1.654 117.357 115.700 0.004 0.000 2.548 71 S HA 0.087 4.555 4.470 -0.002 0.000 0.277 71 S C -1.803 172.827 174.600 0.051 0.000 1.315 71 S CA -1.600 56.618 58.200 0.031 0.000 1.050 71 S CB 0.925 64.152 63.200 0.045 0.000 0.918 71 S HN -0.179 nan 8.310 nan 0.000 0.497 72 P HA -0.101 nan 4.420 nan 0.000 0.219 72 P C 1.272 178.592 177.300 0.032 0.000 1.146 72 P CA 0.860 63.971 63.100 0.019 0.000 0.808 72 P CB -0.170 31.536 31.700 0.009 0.000 0.779 73 V N -5.918 114.036 119.914 0.067 0.000 3.444 73 V HA 0.036 4.155 4.120 -0.002 0.000 0.271 73 V C 1.361 177.563 176.094 0.180 0.000 1.188 73 V CA 1.368 63.725 62.300 0.096 0.000 1.168 73 V CB -1.224 30.660 31.823 0.103 0.000 0.810 73 V HN 0.023 nan 8.190 nan 0.000 0.500 74 F N -0.437 119.515 119.950 0.003 0.000 2.743 74 F HA 0.586 5.111 4.527 -0.003 0.000 0.356 74 F C 2.196 178.001 175.800 0.007 0.000 0.845 74 F CA 0.387 58.401 58.000 0.022 0.000 1.058 74 F CB -0.027 38.998 39.000 0.041 0.000 0.952 74 F HN 0.068 nan 8.300 nan 0.000 0.620 75 A N 1.669 124.533 122.820 0.074 0.000 1.915 75 A HA -0.213 4.105 4.320 -0.002 0.000 0.220 75 A C -0.475 177.030 177.584 -0.131 0.000 1.198 75 A CA 2.586 54.628 52.037 0.008 0.000 0.647 75 A CB -2.170 16.829 19.000 -0.001 0.000 0.825 75 A HN 0.367 nan 8.150 nan 0.000 0.456 76 P HA -0.114 nan 4.420 nan 0.000 0.217 76 P C 1.167 178.215 177.300 -0.419 0.000 1.148 76 P CA 1.816 64.766 63.100 -0.251 0.000 0.828 76 P CB -0.197 31.388 31.700 -0.190 0.000 0.783 77 V N -6.000 113.593 119.914 -0.535 0.000 3.421 77 V HA 0.173 4.292 4.120 -0.002 0.000 0.316 77 V C 0.254 176.096 176.094 -0.420 0.000 1.347 77 V CA -0.580 61.384 62.300 -0.560 0.000 1.183 77 V CB -1.750 29.645 31.823 -0.713 0.000 1.092 77 V HN -0.061 nan 8.190 nan 0.000 0.433 78 Y N 2.024 121.990 120.300 -0.558 0.000 2.539 78 Y HA 0.592 5.142 4.550 0.000 0.000 0.352 78 Y C -0.657 175.013 175.900 -0.383 0.000 1.004 78 Y CA -1.978 56.030 58.100 -0.153 0.000 1.278 78 Y CB 0.275 38.742 38.460 0.010 0.000 1.136 78 Y HN 0.271 nan 8.280 nan 0.000 0.528 79 F N 9.008 128.908 119.950 -0.084 0.000 2.531 79 F HA 0.330 4.857 4.527 -0.001 0.000 0.333 79 F C -1.613 174.059 175.800 -0.214 0.000 1.292 79 F CA -2.291 55.645 58.000 -0.106 0.000 1.184 79 F CB 0.798 39.913 39.000 0.192 0.000 1.426 79 F HN 0.386 nan 8.300 nan 0.000 0.559 80 P HA -0.202 nan 4.420 nan 0.000 0.215 80 P C 1.257 178.653 177.300 0.160 0.000 1.157 80 P CA 1.715 64.721 63.100 -0.156 0.000 0.868 80 P CB 0.604 32.104 31.700 -0.334 0.000 0.788 81 E N 0.205 120.475 120.200 0.117 0.000 2.072 81 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 81 E C 2.042 178.681 176.600 0.066 0.000 0.982 81 E CA 1.105 57.616 56.400 0.186 0.000 0.803 81 E CB -0.415 29.350 29.700 0.107 0.000 0.755 81 E HN 0.370 nan 8.360 nan 0.000 0.453 82 E N 0.326 120.536 120.200 0.016 0.000 2.106 82 E HA -0.045 4.304 4.350 -0.002 0.000 0.192 82 E C 1.980 178.428 176.600 -0.254 0.000 0.984 82 E CA 0.721 57.009 56.400 -0.185 0.000 0.806 82 E CB 0.046 29.557 29.700 -0.315 0.000 0.750 82 E HN 0.170 nan 8.360 nan 0.000 0.458 83 L N 0.345 121.482 121.223 -0.144 0.000 2.575 83 L HA 0.119 4.457 4.340 -0.002 0.000 0.228 83 L C 0.748 177.642 176.870 0.040 0.000 1.075 83 L CA -0.320 54.439 54.840 -0.134 0.000 0.867 83 L CB -0.259 41.479 42.059 -0.534 0.000 1.097 83 L HN 0.298 nan 8.230 nan 0.000 0.485 84 H N 0.923 120.029 119.070 0.061 0.000 3.115 84 H HA -0.002 4.553 4.556 -0.002 0.000 0.324 84 H C 0.039 175.349 175.328 -0.029 0.000 1.007 84 H CA 0.195 56.304 56.048 0.102 0.000 1.385 84 H CB 0.855 30.661 29.762 0.075 0.000 1.351 84 H HN 0.132 nan 8.280 nan 0.000 0.592 85 R N 2.824 123.323 120.500 -0.002 0.000 2.469 85 R HA 0.022 4.361 4.340 -0.002 0.000 0.250 85 R C 2.080 178.320 176.300 -0.100 0.000 0.909 85 R CA 0.050 55.980 56.100 -0.283 0.000 1.050 85 R CB -0.041 29.780 30.300 -0.797 0.000 1.256 85 R HN 0.685 nan 8.270 nan 0.000 0.550 86 K N 1.546 121.984 120.400 0.063 0.000 2.020 86 K HA -0.139 4.180 4.320 -0.002 0.000 0.212 86 K C 1.897 178.571 176.600 0.123 0.000 1.050 86 K CA 1.932 58.286 56.287 0.112 0.000 0.929 86 K CB -0.044 32.533 32.500 0.128 0.000 0.714 86 K HN 0.083 nan 8.250 nan 0.000 0.443 87 A N 0.891 123.792 122.820 0.136 0.000 1.883 87 A HA -0.146 4.172 4.320 -0.002 0.000 0.217 87 A C 2.370 179.962 177.584 0.013 0.000 1.186 87 A CA 2.127 54.222 52.037 0.097 0.000 0.624 87 A CB -1.046 18.038 19.000 0.141 0.000 0.822 87 A HN 0.530 nan 8.150 nan 0.000 0.444 88 A N -0.485 122.318 122.820 -0.029 0.000 1.908 88 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 88 A C 2.168 179.714 177.584 -0.064 0.000 1.181 88 A CA 1.610 53.600 52.037 -0.079 0.000 0.627 88 A CB -0.608 18.288 19.000 -0.173 0.000 0.818 88 A HN 0.482 nan 8.150 nan 0.000 0.445 89 L N -0.890 120.301 121.223 -0.053 0.000 2.141 89 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 89 L C 2.524 179.229 176.870 -0.276 0.000 1.094 89 L CA 1.359 56.140 54.840 -0.099 0.000 0.763 89 L CB -0.458 41.578 42.059 -0.038 0.000 0.908 89 L HN 0.459 nan 8.230 nan 0.000 0.437 90 E N -0.517 119.523 120.200 -0.266 0.000 2.072 90 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 90 E C 2.267 178.537 176.600 -0.551 0.000 0.985 90 E CA 0.828 56.876 56.400 -0.587 0.000 0.801 90 E CB -0.005 29.620 29.700 -0.126 0.000 0.750 90 E HN 0.443 nan 8.360 nan 0.000 0.452 91 Q N 0.740 120.393 119.800 -0.244 0.000 2.084 91 Q HA -0.175 4.163 4.340 -0.002 0.000 0.202 91 Q C 1.646 177.559 176.000 -0.145 0.000 0.978 91 Q CA 1.189 56.898 55.803 -0.156 0.000 0.844 91 Q CB -0.167 28.522 28.738 -0.082 0.000 0.898 91 Q HN 0.301 nan 8.270 nan 0.000 0.426 92 D N 0.440 120.777 120.400 -0.106 0.000 2.123 92 D HA -0.054 4.585 4.640 -0.002 0.000 0.200 92 D C 2.121 178.503 176.300 0.137 0.000 0.976 92 D CA 0.601 54.649 54.000 0.079 0.000 0.831 92 D CB -0.142 40.785 40.800 0.213 0.000 0.974 92 D HN 0.166 nan 8.370 nan 0.000 0.469 93 L N 0.579 121.683 121.223 -0.199 0.000 2.141 93 L HA -0.097 4.241 4.340 -0.002 0.000 0.209 93 L C 2.432 179.149 176.870 -0.255 0.000 1.094 93 L CA 0.865 55.563 54.840 -0.236 0.000 0.763 93 L CB -0.363 41.172 42.059 -0.872 0.000 0.908 93 L HN -0.022 nan 8.230 nan 0.000 0.437 94 A N -0.131 122.349 122.820 -0.566 0.000 1.933 94 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 94 A C 2.120 179.722 177.584 0.029 0.000 1.175 94 A CA 1.484 53.403 52.037 -0.196 0.000 0.628 94 A CB -0.642 18.282 19.000 -0.125 0.000 0.814 94 A HN 0.423 nan 8.150 nan 0.000 0.444 95 F N -1.079 118.787 119.950 -0.140 0.000 2.098 95 F HA -0.063 4.463 4.527 -0.003 0.000 0.294 95 F C 1.946 177.636 175.800 -0.183 0.000 1.107 95 F CA 1.391 59.261 58.000 -0.217 0.000 1.234 95 F CB -0.580 38.178 39.000 -0.404 0.000 1.002 95 F HN 0.343 nan 8.300 nan 0.000 0.472 96 W N -1.467 119.785 121.300 -0.081 0.000 2.425 96 W HA -0.132 4.527 4.660 -0.003 0.000 0.277 96 W C 1.377 177.702 176.519 -0.322 0.000 1.231 96 W CA 0.929 58.139 57.345 -0.225 0.000 1.248 96 W CB -0.361 29.129 29.460 0.050 0.000 1.117 96 W HN 0.068 nan 8.180 nan 0.000 0.568 97 Y N -0.564 119.826 120.300 0.150 0.000 2.500 97 Y HA 0.409 4.958 4.550 -0.002 0.000 0.246 97 Y C 1.239 177.213 175.900 0.123 0.000 1.146 97 Y CA 0.213 58.405 58.100 0.153 0.000 1.230 97 Y CB 0.451 39.052 38.460 0.235 0.000 1.214 97 Y HN -0.104 nan 8.280 nan 0.000 0.526 98 G N 1.363 110.271 108.800 0.180 0.000 2.756 98 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.678 98 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.678 98 G C -1.900 173.152 174.900 0.253 0.000 1.349 98 G CA -0.499 44.685 45.100 0.140 0.000 0.847 98 G HN 0.016 nan 8.290 nan 0.000 0.548 99 P HA -0.114 nan 4.420 nan 0.000 0.221 99 P C 1.025 178.422 177.300 0.161 0.000 1.145 99 P CA 1.265 64.484 63.100 0.198 0.000 0.795 99 P CB 0.057 31.819 31.700 0.103 0.000 0.775 100 R N -0.268 120.296 120.500 0.106 0.000 2.694 100 R HA 0.103 4.442 4.340 -0.002 0.000 0.334 100 R C 1.912 178.181 176.300 -0.051 0.000 1.143 100 R CA -0.372 55.708 56.100 -0.033 0.000 1.073 100 R CB -0.491 29.799 30.300 -0.017 0.000 1.366 100 R HN 0.374 nan 8.270 nan 0.000 0.577 101 W N 1.124 122.430 121.300 0.010 0.000 2.305 101 W HA -0.275 4.383 4.660 -0.003 0.000 0.308 101 W C 0.749 177.184 176.519 -0.140 0.000 1.226 101 W CA 0.966 58.301 57.345 -0.017 0.000 1.253 101 W CB -0.813 28.636 29.460 -0.018 0.000 1.146 101 W HN 0.182 nan 8.180 nan 0.000 0.507 102 Q N 0.857 119.994 119.800 -1.104 0.000 2.297 102 Q HA -0.180 4.159 4.340 -0.002 0.000 0.208 102 Q C 1.898 177.649 176.000 -0.414 0.000 0.981 102 Q CA 2.095 57.302 55.803 -0.994 0.000 0.876 102 Q CB -0.260 27.759 28.738 -1.199 0.000 0.921 102 Q HN 0.569 nan 8.270 nan 0.000 0.446 103 E N -0.330 119.700 120.200 -0.283 0.000 2.400 103 E HA -0.056 4.293 4.350 -0.002 0.000 0.195 103 E C 1.677 178.245 176.600 -0.054 0.000 1.012 103 E CA 0.845 57.162 56.400 -0.138 0.000 0.875 103 E CB 0.568 30.204 29.700 -0.107 0.000 0.859 103 E HN 0.289 nan 8.360 nan 0.000 0.498 104 V N -0.787 119.111 119.914 -0.026 0.000 3.635 104 V HA 0.217 4.335 4.120 -0.002 0.000 0.266 104 V C 1.001 177.106 176.094 0.018 0.000 1.316 104 V CA -0.514 61.819 62.300 0.055 0.000 1.060 104 V CB -0.577 31.349 31.823 0.171 0.000 0.820 104 V HN 0.155 nan 8.190 nan 0.000 0.447 105 I N 1.377 121.849 120.570 -0.163 0.000 2.815 105 I HA 0.373 4.541 4.170 -0.002 0.000 0.291 105 I C -1.652 174.463 176.117 -0.004 0.000 1.209 105 I CA -1.325 59.775 61.300 -0.334 0.000 1.431 105 I CB -0.010 37.759 38.000 -0.384 0.000 1.351 105 I HN 0.081 nan 8.210 nan 0.000 0.585 106 P HA 0.124 nan 4.420 nan 0.000 0.276 106 P C -1.410 175.994 177.300 0.174 0.000 1.244 106 P CA -0.002 63.169 63.100 0.118 0.000 0.801 106 P CB 0.800 32.562 31.700 0.103 0.000 1.006 107 Y N 1.101 121.337 120.300 -0.106 0.000 2.544 107 Y HA 0.208 4.757 4.550 -0.003 0.000 0.347 107 Y C -0.024 175.760 175.900 -0.194 0.000 1.089 107 Y CA -0.826 57.088 58.100 -0.311 0.000 1.230 107 Y CB -0.120 38.139 38.460 -0.335 0.000 1.101 107 Y HN 0.376 nan 8.280 nan 0.000 0.641 108 T N 1.248 115.670 114.554 -0.219 0.000 2.813 108 T HA 0.271 4.620 4.350 -0.002 0.000 0.297 108 T C -1.846 172.637 174.700 -0.361 0.000 1.036 108 T CA -1.496 60.459 62.100 -0.242 0.000 1.044 108 T CB 1.511 70.294 68.868 -0.141 0.000 0.993 108 T HN 0.249 nan 8.240 nan 0.000 0.535 109 P HA -0.061 nan 4.420 nan 0.000 0.216 109 P C 1.630 178.813 177.300 -0.195 0.000 1.153 109 P CA 1.644 64.602 63.100 -0.236 0.000 0.858 109 P CB -0.300 31.307 31.700 -0.155 0.000 0.789 110 A N -1.376 121.353 122.820 -0.153 0.000 1.969 110 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 110 A C 2.149 179.687 177.584 -0.077 0.000 1.169 110 A CA 1.613 53.586 52.037 -0.107 0.000 0.635 110 A CB -1.322 17.618 19.000 -0.101 0.000 0.810 110 A HN 0.113 nan 8.150 nan 0.000 0.445 111 M N -0.924 118.602 119.600 -0.124 0.000 2.099 111 M HA -0.205 4.273 4.480 -0.002 0.000 0.262 111 M C 2.440 178.704 176.300 -0.060 0.000 1.067 111 M CA 1.636 56.897 55.300 -0.065 0.000 1.124 111 M CB -0.488 32.070 32.600 -0.070 0.000 1.353 111 M HN 0.473 nan 8.290 nan 0.000 0.410 112 Q N -0.202 119.409 119.800 -0.316 0.000 2.096 112 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 112 Q C 2.148 178.116 176.000 -0.054 0.000 0.982 112 Q CA 1.463 57.103 55.803 -0.271 0.000 0.850 112 Q CB -0.304 28.139 28.738 -0.491 0.000 0.901 112 Q HN 0.445 nan 8.270 nan 0.000 0.422 113 R N -0.464 119.998 120.500 -0.063 0.000 2.096 113 R HA -0.190 4.148 4.340 -0.002 0.000 0.235 113 R C 2.145 178.476 176.300 0.050 0.000 1.127 113 R CA 1.251 57.340 56.100 -0.019 0.000 0.968 113 R CB -0.147 30.124 30.300 -0.048 0.000 0.861 113 R HN 0.267 nan 8.270 nan 0.000 0.440 114 Y N 0.278 120.527 120.300 -0.086 0.000 2.184 114 Y HA -0.133 4.415 4.550 -0.003 0.000 0.290 114 Y C 2.018 177.849 175.900 -0.114 0.000 1.129 114 Y CA 0.908 58.952 58.100 -0.093 0.000 1.144 114 Y CB -0.483 37.910 38.460 -0.111 0.000 0.995 114 Y HN -0.195 nan 8.280 nan 0.000 0.513 115 V N 0.799 120.782 119.914 0.115 0.000 2.343 115 V HA -0.325 3.794 4.120 -0.002 0.000 0.247 115 V C 2.476 178.585 176.094 0.025 0.000 1.051 115 V CA 2.330 64.631 62.300 0.002 0.000 1.036 115 V CB -0.657 31.246 31.823 0.133 0.000 0.654 115 V HN 0.325 nan 8.190 nan 0.000 0.451 116 K N 0.222 120.676 120.400 0.090 0.000 2.026 116 K HA -0.268 4.051 4.320 -0.002 0.000 0.208 116 K C 2.350 178.976 176.600 0.044 0.000 1.048 116 K CA 1.897 58.240 56.287 0.095 0.000 0.929 116 K CB -0.179 32.355 32.500 0.055 0.000 0.713 116 K HN 0.210 nan 8.250 nan 0.000 0.439 117 R N 1.113 121.620 120.500 0.011 0.000 2.120 117 R HA -0.016 4.323 4.340 -0.002 0.000 0.234 117 R C 2.098 178.318 176.300 -0.133 0.000 1.123 117 R CA 1.252 57.338 56.100 -0.023 0.000 0.975 117 R CB -0.588 29.712 30.300 0.001 0.000 0.866 117 R HN 0.315 nan 8.270 nan 0.000 0.446 118 L N -0.619 120.472 121.223 -0.221 0.000 2.017 118 L HA -0.216 4.122 4.340 -0.002 0.000 0.208 118 L C 2.364 179.069 176.870 -0.276 0.000 1.073 118 L CA 1.464 56.072 54.840 -0.387 0.000 0.745 118 L CB -0.605 41.188 42.059 -0.445 0.000 0.894 118 L HN 0.356 nan 8.230 nan 0.000 0.432 119 H N -0.177 118.838 119.070 -0.091 0.000 2.389 119 H HA -0.113 4.441 4.556 -0.002 0.000 0.299 119 H C 2.182 177.479 175.328 -0.051 0.000 1.081 119 H CA 1.243 57.252 56.048 -0.065 0.000 1.345 119 H CB 0.015 29.751 29.762 -0.043 0.000 1.393 119 H HN 0.432 nan 8.280 nan 0.000 0.520 120 E N 0.149 120.393 120.200 0.073 0.000 2.085 120 E HA -0.114 4.235 4.350 -0.002 0.000 0.194 120 E C 2.413 179.026 176.600 0.020 0.000 0.994 120 E CA 1.116 57.540 56.400 0.039 0.000 0.801 120 E CB 0.110 29.828 29.700 0.029 0.000 0.743 120 E HN 0.097 nan 8.360 nan 0.000 0.453 121 V N 0.508 120.419 119.914 -0.006 0.000 2.270 121 V HA -0.184 3.935 4.120 -0.002 0.000 0.245 121 V C 2.320 178.412 176.094 -0.004 0.000 1.043 121 V CA 2.040 64.343 62.300 0.005 0.000 1.014 121 V CB -0.877 30.945 31.823 -0.003 0.000 0.645 121 V HN 0.439 nan 8.190 nan 0.000 0.447 122 G N -0.850 107.928 108.800 -0.036 0.000 2.470 122 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.220 122 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.220 122 G C 1.780 176.671 174.900 -0.014 0.000 1.121 122 G CA 0.588 45.661 45.100 -0.045 0.000 0.766 122 G HN 0.446 nan 8.290 nan 0.000 0.553 123 R N -0.720 119.786 120.500 0.010 0.000 2.105 123 R HA 0.091 4.430 4.340 -0.002 0.000 0.214 123 R C 2.616 178.921 176.300 0.008 0.000 1.091 123 R CA 1.493 57.599 56.100 0.010 0.000 1.007 123 R CB 0.049 30.359 30.300 0.018 0.000 0.912 123 R HN 0.439 nan 8.270 nan 0.000 0.450 124 T N -2.901 111.661 114.554 0.014 0.000 2.975 124 T HA 0.203 4.552 4.350 -0.002 0.000 0.257 124 T C 0.590 175.303 174.700 0.021 0.000 1.003 124 T CA -0.158 61.951 62.100 0.015 0.000 0.932 124 T CB 0.524 69.401 68.868 0.015 0.000 1.087 124 T HN 0.049 nan 8.240 nan 0.000 0.512 125 E N 1.897 122.113 120.200 0.027 0.000 4.017 125 E HA 0.196 4.545 4.350 -0.002 0.000 0.205 125 E C -2.061 174.569 176.600 0.050 0.000 1.054 125 E CA -1.646 54.778 56.400 0.040 0.000 1.398 125 E CB 1.376 31.106 29.700 0.050 0.000 1.164 125 E HN 0.287 nan 8.360 nan 0.000 0.445 126 P HA -0.282 nan 4.420 nan 0.000 0.217 126 P C 1.253 178.609 177.300 0.093 0.000 1.148 126 P CA 1.412 64.537 63.100 0.041 0.000 0.834 126 P CB 0.248 31.960 31.700 0.020 0.000 0.783 127 E N 0.598 120.849 120.200 0.085 0.000 2.401 127 E HA -0.138 4.210 4.350 -0.002 0.000 0.199 127 E C 1.755 178.429 176.600 0.123 0.000 1.023 127 E CA 0.887 57.347 56.400 0.099 0.000 0.859 127 E CB -0.968 28.771 29.700 0.066 0.000 0.780 127 E HN 0.371 nan 8.360 nan 0.000 0.523 128 L N 0.054 121.355 121.223 0.131 0.000 2.616 128 L HA 0.118 4.456 4.340 -0.002 0.000 0.229 128 L C 2.136 179.148 176.870 0.236 0.000 1.110 128 L CA -0.255 54.678 54.840 0.157 0.000 0.884 128 L CB -0.100 42.041 42.059 0.137 0.000 1.115 128 L HN 0.047 nan 8.230 nan 0.000 0.481 129 L N 0.201 121.566 121.223 0.236 0.000 2.127 129 L HA -0.186 4.152 4.340 -0.002 0.000 0.211 129 L C 2.417 179.565 176.870 0.464 0.000 1.089 129 L CA 1.522 56.522 54.840 0.267 0.000 0.757 129 L CB -0.436 41.657 42.059 0.057 0.000 0.899 129 L HN 0.086 nan 8.230 nan 0.000 0.434 130 V N -0.384 119.833 119.914 0.504 0.000 2.392 130 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 130 V C 2.585 178.924 176.094 0.409 0.000 1.059 130 V CA 1.884 64.471 62.300 0.479 0.000 1.051 130 V CB -0.598 31.368 31.823 0.239 0.000 0.658 130 V HN 0.580 nan 8.190 nan 0.000 0.455 131 A N -1.335 121.660 122.820 0.291 0.000 1.933 131 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 131 A C 2.113 179.837 177.584 0.232 0.000 1.175 131 A CA 1.944 54.114 52.037 0.223 0.000 0.628 131 A CB -0.858 18.194 19.000 0.087 0.000 0.814 131 A HN 0.777 nan 8.150 nan 0.000 0.444 132 H N -0.959 118.257 119.070 0.243 0.000 2.403 132 H HA 0.088 4.643 4.556 -0.002 0.000 0.298 132 H C 2.565 177.991 175.328 0.164 0.000 1.059 132 H CA 1.224 57.370 56.048 0.163 0.000 1.363 132 H CB -0.186 29.640 29.762 0.107 0.000 1.410 132 H HN 0.537 nan 8.280 nan 0.000 0.528 133 A N 0.871 123.964 122.820 0.455 0.000 1.898 133 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 133 A C 2.275 180.175 177.584 0.526 0.000 1.181 133 A CA 1.419 53.777 52.037 0.536 0.000 0.620 133 A CB -1.012 18.549 19.000 0.936 0.000 0.819 133 A HN 0.505 nan 8.150 nan 0.000 0.442 134 Y N 1.331 121.891 120.300 0.433 0.000 2.145 134 Y HA -0.194 4.354 4.550 -0.003 0.000 0.286 134 Y C 2.502 178.513 175.900 0.184 0.000 1.145 134 Y CA 2.422 60.745 58.100 0.371 0.000 1.148 134 Y CB -0.822 37.848 38.460 0.351 0.000 0.981 134 Y HN 0.277 nan 8.280 nan 0.000 0.507 135 T N 1.466 116.008 114.554 -0.021 0.000 2.674 135 T HA -0.152 4.196 4.350 -0.002 0.000 0.265 135 T C 1.969 176.498 174.700 -0.285 0.000 1.039 135 T CA 1.551 63.472 62.100 -0.298 0.000 1.150 135 T CB -0.205 68.510 68.868 -0.254 0.000 0.864 135 T HN 0.249 nan 8.240 nan 0.000 0.427 136 R N -0.064 120.333 120.500 -0.171 0.000 2.064 136 R HA -0.026 4.312 4.340 -0.002 0.000 0.228 136 R C 2.402 178.651 176.300 -0.085 0.000 1.144 136 R CA 1.473 57.457 56.100 -0.194 0.000 0.932 136 R CB -0.940 29.109 30.300 -0.418 0.000 0.833 136 R HN 0.433 nan 8.270 nan 0.000 0.429 137 Y N 0.928 121.264 120.300 0.060 0.000 2.097 137 Y HA -0.203 4.345 4.550 -0.003 0.000 0.282 137 Y C 2.314 178.118 175.900 -0.160 0.000 1.152 137 Y CA 1.100 59.207 58.100 0.012 0.000 1.136 137 Y CB -0.698 37.724 38.460 -0.063 0.000 0.975 137 Y HN -0.018 nan 8.280 nan 0.000 0.498 138 L N -0.725 120.439 121.223 -0.097 0.000 2.275 138 L HA -0.102 4.236 4.340 -0.002 0.000 0.215 138 L C 2.397 179.211 176.870 -0.094 0.000 1.119 138 L CA 1.496 56.237 54.840 -0.165 0.000 0.790 138 L CB -1.222 40.673 42.059 -0.275 0.000 0.919 138 L HN 0.201 nan 8.230 nan 0.000 0.443 139 A N -0.650 122.123 122.820 -0.077 0.000 1.854 139 A HA -0.148 4.170 4.320 -0.002 0.000 0.214 139 A C 1.979 179.613 177.584 0.084 0.000 1.192 139 A CA 1.601 53.636 52.037 -0.004 0.000 0.611 139 A CB -0.505 18.464 19.000 -0.052 0.000 0.832 139 A HN 0.353 nan 8.150 nan 0.000 0.442 140 D N -0.494 119.994 120.400 0.147 0.000 2.219 140 D HA -0.080 4.559 4.640 -0.002 0.000 0.205 140 D C 1.716 178.117 176.300 0.168 0.000 0.970 140 D CA 0.837 54.980 54.000 0.239 0.000 0.851 140 D CB -0.190 40.837 40.800 0.378 0.000 0.943 140 D HN 0.329 nan 8.370 nan 0.000 0.488 141 L N 0.263 121.478 121.223 -0.015 0.000 2.162 141 L HA 0.017 4.355 4.340 -0.002 0.000 0.205 141 L C 2.081 178.909 176.870 -0.070 0.000 1.086 141 L CA 1.240 55.947 54.840 -0.221 0.000 0.778 141 L CB -0.214 41.558 42.059 -0.479 0.000 0.928 141 L HN -0.185 nan 8.230 nan 0.000 0.446 142 S N -0.627 115.063 115.700 -0.016 0.000 2.348 142 S HA 0.020 4.488 4.470 -0.002 0.000 0.219 142 S C 1.665 176.298 174.600 0.055 0.000 1.033 142 S CA 1.031 59.243 58.200 0.020 0.000 0.974 142 S CB -0.621 62.602 63.200 0.038 0.000 0.868 142 S HN 0.576 nan 8.310 nan 0.000 0.459 143 G N 0.428 109.277 108.800 0.083 0.000 2.939 143 G HA2 0.288 4.246 3.960 -0.002 0.000 0.210 143 G HA3 0.288 4.246 3.960 -0.002 0.000 0.210 143 G C 1.279 176.251 174.900 0.120 0.000 1.160 143 G CA 0.514 45.663 45.100 0.082 0.000 0.770 143 G HN 0.517 nan 8.290 nan 0.000 0.543 144 G N 1.330 110.247 108.800 0.195 0.000 2.556 144 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.220 144 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.220 144 G C 1.714 176.777 174.900 0.270 0.000 1.156 144 G CA 1.492 46.811 45.100 0.364 0.000 0.766 144 G HN 0.475 nan 8.290 nan 0.000 0.583 145 Q N 0.159 120.049 119.800 0.150 0.000 2.050 145 Q HA -0.048 4.290 4.340 -0.002 0.000 0.202 145 Q C 2.912 178.923 176.000 0.018 0.000 0.980 145 Q CA 1.823 57.672 55.803 0.077 0.000 0.840 145 Q CB -0.988 27.784 28.738 0.057 0.000 0.898 145 Q HN 0.585 nan 8.270 nan 0.000 0.424 146 V N -1.706 118.219 119.914 0.019 0.000 2.407 146 V HA -0.180 3.938 4.120 -0.002 0.000 0.248 146 V C 1.889 177.971 176.094 -0.020 0.000 1.055 146 V CA 1.516 63.816 62.300 -0.001 0.000 1.049 146 V CB -0.707 31.117 31.823 0.002 0.000 0.662 146 V HN 0.311 nan 8.190 nan 0.000 0.455 147 L N 0.203 121.393 121.223 -0.055 0.000 2.072 147 L HA -0.077 4.262 4.340 -0.002 0.000 0.205 147 L C 2.833 179.611 176.870 -0.153 0.000 1.079 147 L CA 2.199 56.985 54.840 -0.090 0.000 0.752 147 L CB -0.683 41.266 42.059 -0.184 0.000 0.906 147 L HN 0.393 nan 8.230 nan 0.000 0.436 148 K N 1.075 121.222 120.400 -0.421 0.000 2.002 148 K HA -0.282 4.037 4.320 -0.002 0.000 0.209 148 K C 2.273 178.748 176.600 -0.208 0.000 1.048 148 K CA 1.906 57.859 56.287 -0.557 0.000 0.930 148 K CB -0.032 32.273 32.500 -0.326 0.000 0.714 148 K HN -0.063 nan 8.250 nan 0.000 0.438 149 K N 1.476 121.813 120.400 -0.105 0.000 2.044 149 K HA -0.141 4.178 4.320 -0.002 0.000 0.210 149 K C 1.924 178.496 176.600 -0.048 0.000 1.049 149 K CA 1.958 58.212 56.287 -0.055 0.000 0.927 149 K CB -0.522 31.962 32.500 -0.026 0.000 0.713 149 K HN 0.363 nan 8.250 nan 0.000 0.443 150 I N 0.421 120.987 120.570 -0.007 0.000 2.208 150 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 150 I C 2.327 178.407 176.117 -0.062 0.000 1.097 150 I CA 1.212 62.528 61.300 0.026 0.000 1.363 150 I CB -0.505 37.612 38.000 0.195 0.000 1.051 150 I HN 0.358 nan 8.210 nan 0.000 0.413 151 A N 1.246 124.003 122.820 -0.105 0.000 1.851 151 A HA -0.294 4.024 4.320 -0.002 0.000 0.216 151 A C 2.271 179.699 177.584 -0.260 0.000 1.195 151 A CA 2.118 53.960 52.037 -0.324 0.000 0.622 151 A CB -0.959 17.751 19.000 -0.483 0.000 0.831 151 A HN 0.644 nan 8.150 nan 0.000 0.444 152 Q N -1.180 118.522 119.800 -0.164 0.000 2.226 152 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 152 Q C 1.539 177.489 176.000 -0.084 0.000 0.975 152 Q CA 1.396 57.138 55.803 -0.102 0.000 0.866 152 Q CB -0.258 28.437 28.738 -0.072 0.000 0.915 152 Q HN 0.429 nan 8.270 nan 0.000 0.440 153 K N 0.761 121.111 120.400 -0.084 0.000 2.116 153 K HA 0.102 4.420 4.320 -0.002 0.000 0.203 153 K C 1.970 178.524 176.600 -0.076 0.000 1.052 153 K CA 1.193 57.441 56.287 -0.065 0.000 0.952 153 K CB -0.153 32.316 32.500 -0.051 0.000 0.729 153 K HN 0.320 nan 8.250 nan 0.000 0.446 154 A N 0.958 123.711 122.820 -0.112 0.000 1.984 154 A HA 0.041 4.360 4.320 -0.002 0.000 0.214 154 A C 1.995 179.502 177.584 -0.128 0.000 1.173 154 A CA 0.469 52.430 52.037 -0.127 0.000 0.673 154 A CB -0.068 18.825 19.000 -0.179 0.000 0.830 154 A HN 0.038 nan 8.150 nan 0.000 0.453 155 L N -0.481 120.654 121.223 -0.148 0.000 2.240 155 L HA -0.016 4.323 4.340 -0.002 0.000 0.211 155 L C 0.581 177.448 176.870 -0.005 0.000 1.106 155 L CA 1.625 56.414 54.840 -0.085 0.000 0.793 155 L CB -1.457 40.546 42.059 -0.092 0.000 0.927 155 L HN 0.627 nan 8.230 nan 0.000 0.446 156 D N 0.818 121.205 120.400 -0.023 0.000 2.735 156 D HA -0.197 4.442 4.640 -0.002 0.000 0.235 156 D C 0.268 176.582 176.300 0.024 0.000 1.175 156 D CA 0.318 54.314 54.000 -0.007 0.000 0.683 156 D CB -0.849 39.946 40.800 -0.009 0.000 1.008 156 D HN 0.375 nan 8.370 nan 0.000 0.416 157 L N -1.615 119.629 121.223 0.034 0.000 2.439 157 L HA 0.768 5.107 4.340 -0.002 0.000 0.261 157 L C -1.366 175.511 176.870 0.012 0.000 1.153 157 L CA -1.537 53.338 54.840 0.059 0.000 0.808 157 L CB 0.003 42.099 42.059 0.061 0.000 1.126 157 L HN -0.069 nan 8.230 nan 0.000 0.460 158 P HA 0.097 nan 4.420 nan 0.000 0.272 158 P C -0.093 177.180 177.300 -0.046 0.000 1.230 158 P CA -0.428 62.676 63.100 0.006 0.000 0.788 158 P CB 0.936 32.662 31.700 0.043 0.000 0.949 159 S N 0.283 115.957 115.700 -0.044 0.000 3.009 159 S HA -0.042 4.427 4.470 -0.002 0.000 0.243 159 S C 1.696 176.246 174.600 -0.082 0.000 1.012 159 S CA 0.278 58.439 58.200 -0.065 0.000 1.113 159 S CB -0.940 62.234 63.200 -0.044 0.000 0.827 159 S HN 0.568 nan 8.310 nan 0.000 0.495 160 S N 1.504 117.142 115.700 -0.103 0.000 2.440 160 S HA -0.004 4.465 4.470 -0.002 0.000 0.238 160 S C 1.687 176.180 174.600 -0.179 0.000 1.010 160 S CA 1.119 59.252 58.200 -0.110 0.000 0.972 160 S CB -0.441 62.719 63.200 -0.066 0.000 0.774 160 S HN 0.909 nan 8.310 nan 0.000 0.501 161 G N 0.851 109.513 108.800 -0.230 0.000 2.160 161 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.244 161 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.244 161 G C -0.339 174.394 174.900 -0.279 0.000 1.022 161 G CA 0.444 45.421 45.100 -0.206 0.000 0.741 161 G HN 0.695 nan 8.290 nan 0.000 0.508 162 E N -2.675 117.216 120.200 -0.515 0.000 2.445 162 E HA 0.661 5.010 4.350 -0.002 0.000 0.279 162 E C 0.798 176.792 176.600 -1.011 0.000 1.018 162 E CA -0.775 55.270 56.400 -0.592 0.000 0.816 162 E CB 1.224 30.643 29.700 -0.468 0.000 1.356 162 E HN 1.457 nan 8.360 nan 0.000 0.462 163 G N 0.087 108.556 108.800 -0.553 0.000 2.278 163 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.210 163 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.210 163 G C 0.401 175.529 174.900 0.381 0.000 1.000 163 G CA 0.083 45.009 45.100 -0.290 0.000 0.635 163 G HN 0.363 nan 8.290 nan 0.000 0.495 164 L N 0.851 122.211 121.223 0.228 0.000 3.168 164 L HA 0.539 4.878 4.340 -0.002 0.000 0.277 164 L C 2.377 179.451 176.870 0.340 0.000 1.245 164 L CA 0.480 55.611 54.840 0.484 0.000 1.035 164 L CB 0.478 42.758 42.059 0.368 0.000 1.399 164 L HN 0.286 nan 8.230 nan 0.000 0.580 165 A N 0.617 123.526 122.820 0.149 0.000 1.933 165 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 165 A C 1.992 179.533 177.584 -0.073 0.000 1.175 165 A CA 1.402 53.448 52.037 0.015 0.000 0.628 165 A CB -0.533 18.442 19.000 -0.041 0.000 0.814 165 A HN 0.472 nan 8.150 nan 0.000 0.444 166 F N 0.212 120.027 119.950 -0.227 0.000 2.147 166 F HA -0.242 4.283 4.527 -0.003 0.000 0.301 166 F C 1.514 176.909 175.800 -0.676 0.000 1.084 166 F CA 1.700 59.380 58.000 -0.534 0.000 1.268 166 F CB -0.483 38.125 39.000 -0.653 0.000 1.009 166 F HN 0.222 nan 8.300 nan 0.000 0.486 167 F N -0.152 119.665 119.950 -0.221 0.000 2.748 167 F HA 0.080 4.606 4.527 -0.002 0.000 0.299 167 F C 0.938 176.619 175.800 -0.198 0.000 1.154 167 F CA 0.570 58.435 58.000 -0.226 0.000 1.446 167 F CB -0.800 38.239 39.000 0.065 0.000 1.112 167 F HN -0.284 nan 8.300 nan 0.000 0.584 168 T N 0.715 115.166 114.554 -0.172 0.000 2.770 168 T HA 0.337 4.685 4.350 -0.002 0.000 0.283 168 T C -0.754 173.776 174.700 -0.284 0.000 0.988 168 T CA -0.320 61.718 62.100 -0.103 0.000 0.957 168 T CB 0.478 69.315 68.868 -0.051 0.000 0.930 168 T HN -0.235 nan 8.240 nan 0.000 0.443 169 F N 5.688 125.500 119.950 -0.230 0.000 2.351 169 F HA 0.284 4.809 4.527 -0.003 0.000 0.362 169 F C -0.949 174.714 175.800 -0.229 0.000 1.131 169 F CA -2.382 55.445 58.000 -0.289 0.000 1.187 169 F CB 1.009 39.796 39.000 -0.354 0.000 1.434 169 F HN 0.416 nan 8.300 nan 0.000 0.553 170 P HA -0.206 nan 4.420 nan 0.000 0.216 170 P C 0.200 177.461 177.300 -0.065 0.000 1.150 170 P CA 1.541 64.595 63.100 -0.075 0.000 0.837 170 P CB 0.193 31.838 31.700 -0.092 0.000 0.786 171 N N -0.451 118.197 118.700 -0.087 0.000 2.421 171 N HA 0.174 4.912 4.740 -0.002 0.000 0.201 171 N C 0.132 175.574 175.510 -0.113 0.000 1.198 171 N CA -0.102 52.901 53.050 -0.078 0.000 0.838 171 N CB -0.157 38.289 38.487 -0.068 0.000 1.011 171 N HN 0.231 nan 8.380 nan 0.000 0.463 172 I N 0.552 121.047 120.570 -0.125 0.000 2.493 172 I HA 0.233 4.402 4.170 -0.002 0.000 0.279 172 I C 0.700 176.766 176.117 -0.083 0.000 1.045 172 I CA -0.398 60.800 61.300 -0.168 0.000 1.106 172 I CB 1.581 39.365 38.000 -0.360 0.000 1.216 172 I HN 0.013 nan 8.210 nan 0.000 0.459 173 A N 3.888 126.682 122.820 -0.043 0.000 1.930 173 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 173 A C 1.195 178.768 177.584 -0.019 0.000 1.175 173 A CA 1.223 53.246 52.037 -0.022 0.000 0.627 173 A CB 0.059 19.055 19.000 -0.008 0.000 0.815 173 A HN 0.548 nan 8.150 nan 0.000 0.443 174 S N -1.904 113.788 115.700 -0.013 0.000 2.756 174 S HA 0.564 5.032 4.470 -0.002 0.000 0.303 174 S C 0.689 175.287 174.600 -0.002 0.000 1.135 174 S CA 0.035 58.232 58.200 -0.006 0.000 1.066 174 S CB 1.204 64.406 63.200 0.004 0.000 1.008 174 S HN 0.786 nan 8.310 nan 0.000 0.482 175 A N 3.883 126.684 122.820 -0.031 0.000 1.908 175 A HA -0.080 4.238 4.320 -0.002 0.000 0.218 175 A C 2.343 179.929 177.584 0.004 0.000 1.181 175 A CA 2.561 54.570 52.037 -0.046 0.000 0.627 175 A CB -1.732 17.222 19.000 -0.077 0.000 0.818 175 A HN 1.167 nan 8.150 nan 0.000 0.445 176 T N -1.804 112.750 114.554 -0.000 0.000 2.746 176 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 176 T C 1.828 176.530 174.700 0.003 0.000 1.039 176 T CA 1.680 63.782 62.100 0.003 0.000 1.142 176 T CB -0.348 68.521 68.868 0.001 0.000 0.866 176 T HN 0.530 nan 8.240 nan 0.000 0.444 177 K N -0.153 120.252 120.400 0.009 0.000 2.062 177 K HA 0.083 4.401 4.320 -0.002 0.000 0.205 177 K C 1.998 178.584 176.600 -0.023 0.000 1.051 177 K CA 1.146 57.431 56.287 -0.003 0.000 0.941 177 K CB -0.391 32.112 32.500 0.006 0.000 0.719 177 K HN 0.372 nan 8.250 nan 0.000 0.440 178 F N 2.630 122.504 119.950 -0.126 0.000 2.171 178 F HA -0.169 4.356 4.527 -0.003 0.000 0.300 178 F C 1.910 177.620 175.800 -0.149 0.000 1.090 178 F CA 1.512 59.397 58.000 -0.191 0.000 1.293 178 F CB 0.097 38.931 39.000 -0.277 0.000 1.013 178 F HN -0.148 nan 8.300 nan 0.000 0.486 179 K N -0.074 120.298 120.400 -0.048 0.000 2.057 179 K HA -0.205 4.113 4.320 -0.002 0.000 0.207 179 K C 2.116 178.680 176.600 -0.060 0.000 1.049 179 K CA 1.866 58.128 56.287 -0.042 0.000 0.931 179 K CB -0.268 32.239 32.500 0.012 0.000 0.714 179 K HN 0.407 nan 8.250 nan 0.000 0.440 180 Q N 0.345 120.102 119.800 -0.071 0.000 2.084 180 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 180 Q C 2.179 178.115 176.000 -0.107 0.000 0.978 180 Q CA 1.227 56.995 55.803 -0.060 0.000 0.844 180 Q CB -0.229 28.480 28.738 -0.048 0.000 0.898 180 Q HN 0.200 nan 8.270 nan 0.000 0.426 181 L N -0.217 120.880 121.223 -0.209 0.000 2.017 181 L HA -0.199 4.139 4.340 -0.002 0.000 0.208 181 L C 2.152 178.859 176.870 -0.272 0.000 1.073 181 L CA 1.799 56.484 54.840 -0.259 0.000 0.745 181 L CB -0.847 40.970 42.059 -0.405 0.000 0.894 181 L HN 0.161 nan 8.230 nan 0.000 0.432 182 Y N 0.530 120.484 120.300 -0.577 0.000 2.181 182 Y HA -0.240 4.309 4.550 -0.002 0.000 0.288 182 Y C 2.477 178.314 175.900 -0.105 0.000 1.146 182 Y CA 2.182 60.053 58.100 -0.383 0.000 1.164 182 Y CB -0.009 38.180 38.460 -0.452 0.000 0.982 182 Y HN 0.379 nan 8.280 nan 0.000 0.515 183 E N -1.105 119.127 120.200 0.054 0.000 2.077 183 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 183 E C 2.381 178.952 176.600 -0.049 0.000 0.989 183 E CA 1.271 57.697 56.400 0.044 0.000 0.800 183 E CB -0.310 29.431 29.700 0.070 0.000 0.746 183 E HN 0.334 nan 8.360 nan 0.000 0.452 184 S N 0.327 115.988 115.700 -0.064 0.000 2.368 184 S HA -0.149 4.319 4.470 -0.002 0.000 0.225 184 S C 1.968 176.515 174.600 -0.088 0.000 1.030 184 S CA 0.902 59.063 58.200 -0.065 0.000 0.999 184 S CB 0.013 63.179 63.200 -0.057 0.000 0.844 184 S HN 0.090 nan 8.310 nan 0.000 0.459 185 R N 0.762 121.189 120.500 -0.122 0.000 2.073 185 R HA 0.063 4.401 4.340 -0.002 0.000 0.234 185 R C 2.416 178.596 176.300 -0.200 0.000 1.134 185 R CA 1.447 57.458 56.100 -0.149 0.000 0.952 185 R CB -1.094 29.122 30.300 -0.140 0.000 0.850 185 R HN 0.524 nan 8.270 nan 0.000 0.433 186 M N 0.909 120.356 119.600 -0.254 0.000 2.080 186 M HA -0.179 4.300 4.480 -0.002 0.000 0.260 186 M C 1.405 177.630 176.300 -0.126 0.000 1.068 186 M CA 1.561 56.736 55.300 -0.209 0.000 1.109 186 M CB -0.435 32.064 32.600 -0.168 0.000 1.342 186 M HN 0.056 nan 8.290 nan 0.000 0.405 187 N N 0.176 118.817 118.700 -0.098 0.000 2.520 187 N HA -0.075 4.664 4.740 -0.002 0.000 0.185 187 N C 1.720 177.193 175.510 -0.063 0.000 1.068 187 N CA 1.495 54.504 53.050 -0.069 0.000 0.911 187 N CB -0.382 38.074 38.487 -0.052 0.000 0.961 187 N HN 0.423 nan 8.380 nan 0.000 0.446 188 S N -0.082 115.573 115.700 -0.075 0.000 2.496 188 S HA 0.085 4.554 4.470 -0.002 0.000 0.224 188 S C 0.874 175.437 174.600 -0.061 0.000 0.996 188 S CA -0.231 57.932 58.200 -0.063 0.000 0.927 188 S CB -0.253 62.906 63.200 -0.068 0.000 0.774 188 S HN 0.129 nan 8.310 nan 0.000 0.524 189 L N 2.084 123.262 121.223 -0.074 0.000 2.490 189 L HA 0.265 4.603 4.340 -0.002 0.000 0.274 189 L C 0.311 177.158 176.870 -0.037 0.000 1.201 189 L CA 0.004 54.809 54.840 -0.059 0.000 0.869 189 L CB 0.185 42.206 42.059 -0.064 0.000 1.123 189 L HN 0.203 nan 8.230 nan 0.000 0.484 190 E N 4.698 124.883 120.200 -0.025 0.000 2.115 190 E HA 0.472 4.821 4.350 -0.002 0.000 0.282 190 E C -0.793 175.802 176.600 -0.008 0.000 0.987 190 E CA -0.143 56.248 56.400 -0.016 0.000 0.797 190 E CB 0.892 30.584 29.700 -0.013 0.000 1.086 190 E HN 0.367 nan 8.360 nan 0.000 0.397 191 M N 0.895 120.490 119.600 -0.008 0.000 2.470 191 M HA 0.503 4.982 4.480 -0.002 0.000 0.285 191 M C -0.235 176.063 176.300 -0.003 0.000 1.213 191 M CA -1.132 54.167 55.300 -0.002 0.000 0.901 191 M CB 1.631 34.231 32.600 0.001 0.000 1.718 191 M HN 0.286 nan 8.290 nan 0.000 0.469 192 T N -1.718 112.836 114.554 0.001 0.000 2.813 192 T HA 0.378 4.727 4.350 -0.002 0.000 0.297 192 T C -1.798 172.901 174.700 -0.001 0.000 1.036 192 T CA -1.121 60.979 62.100 -0.000 0.000 1.044 192 T CB 0.124 68.993 68.868 0.002 0.000 0.993 192 T HN 0.643 nan 8.240 nan 0.000 0.535 193 P HA -0.083 nan 4.420 nan 0.000 0.218 193 P C 1.551 178.850 177.300 -0.000 0.000 1.148 193 P CA 1.338 64.436 63.100 -0.003 0.000 0.822 193 P CB -0.359 31.339 31.700 -0.003 0.000 0.784 194 A N 0.125 122.947 122.820 0.002 0.000 1.877 194 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 194 A C 2.468 180.057 177.584 0.008 0.000 1.186 194 A CA 1.858 53.898 52.037 0.005 0.000 0.620 194 A CB -1.588 17.415 19.000 0.006 0.000 0.822 194 A HN 0.068 nan 8.150 nan 0.000 0.443 195 V N -0.113 119.807 119.914 0.010 0.000 2.427 195 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 195 V C 2.607 178.709 176.094 0.012 0.000 1.051 195 V CA 2.169 64.478 62.300 0.015 0.000 1.048 195 V CB -0.833 31.001 31.823 0.018 0.000 0.666 195 V HN 0.644 nan 8.190 nan 0.000 0.456 196 R N -0.219 120.283 120.500 0.003 0.000 2.096 196 R HA -0.194 4.145 4.340 -0.002 0.000 0.235 196 R C 2.394 178.691 176.300 -0.004 0.000 1.127 196 R CA 1.707 57.804 56.100 -0.005 0.000 0.968 196 R CB -0.163 30.130 30.300 -0.012 0.000 0.861 196 R HN 0.581 nan 8.270 nan 0.000 0.440 197 Q N -0.452 119.348 119.800 -0.000 0.000 2.079 197 Q HA -0.117 4.221 4.340 -0.002 0.000 0.200 197 Q C 2.179 178.183 176.000 0.007 0.000 0.974 197 Q CA 1.389 57.193 55.803 0.001 0.000 0.840 197 Q CB 0.040 28.779 28.738 0.002 0.000 0.898 197 Q HN 0.304 nan 8.270 nan 0.000 0.430 198 R N -0.207 120.301 120.500 0.013 0.000 2.115 198 R HA -0.075 4.264 4.340 -0.002 0.000 0.230 198 R C 2.226 178.542 176.300 0.028 0.000 1.111 198 R CA 0.995 57.108 56.100 0.021 0.000 0.976 198 R CB -0.214 30.102 30.300 0.027 0.000 0.870 198 R HN 0.141 nan 8.270 nan 0.000 0.445 199 V N 1.469 121.398 119.914 0.025 0.000 2.358 199 V HA -0.210 3.908 4.120 -0.002 0.000 0.246 199 V C 2.336 178.440 176.094 0.016 0.000 1.047 199 V CA 1.299 63.617 62.300 0.030 0.000 1.035 199 V CB -0.326 31.511 31.823 0.022 0.000 0.658 199 V HN 0.188 nan 8.190 nan 0.000 0.452 200 I N 0.007 120.578 120.570 0.003 0.000 2.179 200 I HA -0.152 4.017 4.170 -0.002 0.000 0.242 200 I C 2.594 178.723 176.117 0.020 0.000 1.088 200 I CA 1.494 62.794 61.300 0.001 0.000 1.357 200 I CB -1.290 36.705 38.000 -0.008 0.000 1.051 200 I HN 0.347 nan 8.210 nan 0.000 0.409 201 E N 0.470 120.680 120.200 0.016 0.000 2.153 201 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 201 E C 2.034 178.647 176.600 0.021 0.000 0.988 201 E CA 0.893 57.304 56.400 0.018 0.000 0.811 201 E CB -0.172 29.537 29.700 0.015 0.000 0.746 201 E HN 0.445 nan 8.360 nan 0.000 0.466 202 E N 0.677 120.889 120.200 0.020 0.000 2.208 202 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 202 E C 1.776 178.338 176.600 -0.063 0.000 0.988 202 E CA 0.935 57.331 56.400 -0.007 0.000 0.828 202 E CB -0.123 29.593 29.700 0.027 0.000 0.763 202 E HN 0.185 nan 8.360 nan 0.000 0.478 203 A N 0.897 123.734 122.820 0.028 0.000 1.877 203 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 203 A C 2.024 179.757 177.584 0.247 0.000 1.186 203 A CA 1.774 53.900 52.037 0.149 0.000 0.620 203 A CB -0.392 18.755 19.000 0.246 0.000 0.822 203 A HN 0.191 nan 8.150 nan 0.000 0.443 204 K N -0.877 119.618 120.400 0.159 0.000 2.032 204 K HA -0.110 4.209 4.320 -0.002 0.000 0.209 204 K C 2.110 178.774 176.600 0.107 0.000 1.048 204 K CA 1.797 58.165 56.287 0.135 0.000 0.927 204 K CB -0.499 32.024 32.500 0.038 0.000 0.712 204 K HN 0.453 nan 8.250 nan 0.000 0.441 205 T N 1.085 115.654 114.554 0.026 0.000 2.720 205 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 205 T C 1.950 176.595 174.700 -0.091 0.000 1.037 205 T CA 1.446 63.533 62.100 -0.023 0.000 1.144 205 T CB -0.293 68.565 68.868 -0.017 0.000 0.864 205 T HN 0.367 nan 8.240 nan 0.000 0.444 206 A N 0.744 123.463 122.820 -0.170 0.000 1.877 206 A HA -0.023 4.295 4.320 -0.002 0.000 0.216 206 A C 1.980 179.410 177.584 -0.257 0.000 1.186 206 A CA 1.390 53.239 52.037 -0.312 0.000 0.620 206 A CB -0.999 17.747 19.000 -0.424 0.000 0.822 206 A HN 0.472 nan 8.150 nan 0.000 0.443 207 F N 0.036 119.899 119.950 -0.143 0.000 2.134 207 F HA -0.114 4.411 4.527 -0.003 0.000 0.299 207 F C 2.168 177.883 175.800 -0.141 0.000 1.097 207 F CA 1.415 59.354 58.000 -0.101 0.000 1.264 207 F CB -0.458 38.527 39.000 -0.025 0.000 1.001 207 F HN 0.092 nan 8.300 nan 0.000 0.479 208 L N -0.528 120.735 121.223 0.067 0.000 2.042 208 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 208 L C 2.392 179.177 176.870 -0.142 0.000 1.076 208 L CA 1.205 56.032 54.840 -0.020 0.000 0.749 208 L CB -0.815 41.233 42.059 -0.018 0.000 0.893 208 L HN 0.191 nan 8.230 nan 0.000 0.432 209 L N -0.472 120.590 121.223 -0.269 0.000 2.083 209 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 209 L C 2.449 179.038 176.870 -0.469 0.000 1.083 209 L CA 1.101 55.678 54.840 -0.439 0.000 0.752 209 L CB -0.564 41.008 42.059 -0.812 0.000 0.899 209 L HN 0.397 nan 8.230 nan 0.000 0.433 210 N N 0.218 118.632 118.700 -0.477 0.000 2.135 210 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 210 N C 1.969 177.029 175.510 -0.750 0.000 1.027 210 N CA 1.363 54.079 53.050 -0.557 0.000 0.849 210 N CB -0.074 38.154 38.487 -0.432 0.000 1.002 210 N HN 0.293 nan 8.380 nan 0.000 0.425 211 I N 2.037 122.413 120.570 -0.324 0.000 2.151 211 I HA -0.344 3.824 4.170 -0.002 0.000 0.243 211 I C 2.742 178.807 176.117 -0.087 0.000 1.080 211 I CA 1.400 62.663 61.300 -0.062 0.000 1.339 211 I CB -0.418 37.629 38.000 0.078 0.000 1.039 211 I HN 0.294 nan 8.210 nan 0.000 0.409 212 Q N 0.887 120.609 119.800 -0.130 0.000 2.224 212 Q HA -0.223 4.116 4.340 -0.002 0.000 0.203 212 Q C 2.229 178.153 176.000 -0.125 0.000 0.970 212 Q CA 1.324 57.072 55.803 -0.091 0.000 0.865 212 Q CB -0.434 28.248 28.738 -0.092 0.000 0.922 212 Q HN 0.460 nan 8.270 nan 0.000 0.445 213 L N 0.426 121.504 121.223 -0.242 0.000 2.005 213 L HA -0.066 4.272 4.340 -0.002 0.000 0.207 213 L C 1.864 178.624 176.870 -0.183 0.000 1.072 213 L CA 1.687 56.383 54.840 -0.240 0.000 0.744 213 L CB -0.700 41.172 42.059 -0.311 0.000 0.895 213 L HN 0.154 nan 8.230 nan 0.000 0.433 214 F N 0.747 120.660 119.950 -0.062 0.000 2.069 214 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 214 F C 2.540 178.312 175.800 -0.047 0.000 1.113 214 F CA 1.615 59.568 58.000 -0.079 0.000 1.214 214 F CB -1.369 37.708 39.000 0.128 0.000 0.978 214 F HN 0.215 nan 8.300 nan 0.000 0.474 215 E N -0.057 120.258 120.200 0.193 0.000 2.065 215 E HA -0.311 4.037 4.350 -0.002 0.000 0.201 215 E C 2.235 178.862 176.600 0.045 0.000 1.016 215 E CA 1.793 58.263 56.400 0.116 0.000 0.818 215 E CB -0.389 29.354 29.700 0.073 0.000 0.749 215 E HN 0.530 nan 8.360 nan 0.000 0.453 216 E N 0.743 120.934 120.200 -0.014 0.000 2.051 216 E HA -0.203 4.145 4.350 -0.002 0.000 0.192 216 E C 2.157 178.712 176.600 -0.073 0.000 0.991 216 E CA 0.847 57.215 56.400 -0.054 0.000 0.799 216 E CB -0.064 29.587 29.700 -0.082 0.000 0.748 216 E HN 0.239 nan 8.360 nan 0.000 0.449 217 L N 0.631 121.778 121.223 -0.126 0.000 2.353 217 L HA -0.169 4.170 4.340 -0.002 0.000 0.220 217 L C 2.615 179.443 176.870 -0.071 0.000 1.133 217 L CA 0.715 55.436 54.840 -0.198 0.000 0.798 217 L CB -0.293 41.451 42.059 -0.526 0.000 0.922 217 L HN 0.212 nan 8.230 nan 0.000 0.445 218 Q N 0.367 120.186 119.800 0.031 0.000 2.163 218 Q HA -0.177 4.161 4.340 -0.002 0.000 0.198 218 Q C 2.121 178.178 176.000 0.095 0.000 0.954 218 Q CA 1.277 57.174 55.803 0.157 0.000 0.851 218 Q CB -0.047 28.813 28.738 0.203 0.000 0.928 218 Q HN 0.320 nan 8.270 nan 0.000 0.459 219 E N -0.063 120.159 120.200 0.037 0.000 2.150 219 E HA -0.146 4.202 4.350 -0.002 0.000 0.193 219 E C 1.807 178.361 176.600 -0.078 0.000 0.985 219 E CA 0.856 57.256 56.400 -0.000 0.000 0.814 219 E CB -0.077 29.598 29.700 -0.043 0.000 0.752 219 E HN 0.469 nan 8.360 nan 0.000 0.466 220 L N 0.272 121.446 121.223 -0.082 0.000 2.044 220 L HA -0.117 4.221 4.340 -0.002 0.000 0.205 220 L C 2.761 179.642 176.870 0.018 0.000 1.075 220 L CA 0.647 55.432 54.840 -0.093 0.000 0.747 220 L CB -0.331 41.685 42.059 -0.070 0.000 0.903 220 L HN 0.132 nan 8.230 nan 0.000 0.435 221 L N -0.517 120.744 121.223 0.063 0.000 2.046 221 L HA -0.122 4.216 4.340 -0.002 0.000 0.208 221 L C 1.418 178.359 176.870 0.118 0.000 1.077 221 L CA 1.362 56.265 54.840 0.106 0.000 0.747 221 L CB -0.744 41.410 42.059 0.158 0.000 0.896 221 L HN 0.382 nan 8.230 nan 0.000 0.432 222 T N -2.862 111.771 114.554 0.132 0.000 3.598 222 T HA 0.346 4.694 4.350 -0.002 0.000 0.343 222 T C -0.393 174.436 174.700 0.216 0.000 1.697 222 T CA -0.470 61.712 62.100 0.138 0.000 1.247 222 T CB -0.052 68.888 68.868 0.119 0.000 1.210 222 T HN 0.134 nan 8.240 nan 0.000 0.820 223 H N 0.000 119.091 119.070 0.034 0.000 2.539 223 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 223 H CA 0.000 56.064 56.048 0.027 0.000 1.023 223 H CB 0.000 29.777 29.762 0.026 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496