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 1snk_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDSVDYRKKG YVTPVKNQGQ cGSCWAFSSV GALEGQLKKK TGKLLNLSPQ DATA SEQUENCE NLVDcVSEND GcGGGYMTNA FQYVQKNRGI DSEDAYPYVG QEEScMYNPT DATA SEQUENCE GKAAKCRGYR EIPEGNEKAL KRAVARVGPV SVAIDASLTS FQFYSKGVYY DATA SEQUENCE DEScNSDNLN HAVLAVGYGI QKGNKHWIIK NSWGENWGNK GYILMARNKN DATA SEQUENCE NAcGIANLAS FPKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.380 177.300 0.133 0.000 1.155 2 P CA 0.000 63.148 63.100 0.080 0.000 0.800 2 P CB 0.000 31.730 31.700 0.050 0.000 0.726 3 D N -0.196 120.243 120.400 0.065 0.000 2.117 3 D HA 0.009 4.649 4.640 0.000 0.000 0.197 3 D C 0.660 177.035 176.300 0.126 0.000 0.987 3 D CA 2.469 56.509 54.000 0.066 0.000 0.829 3 D CB 0.431 41.233 40.800 0.004 0.000 0.961 3 D HN 0.488 nan 8.370 nan 0.000 0.460 4 S N -0.975 114.728 115.700 0.005 0.000 2.543 4 S HA 0.520 4.990 4.470 0.000 0.000 0.271 4 S C -1.380 172.958 174.600 -0.437 0.000 1.148 4 S CA -0.738 57.361 58.200 -0.169 0.000 0.914 4 S CB 1.674 64.799 63.200 -0.125 0.000 1.096 4 S HN -0.111 nan 8.310 nan 0.000 0.471 5 V N 3.435 122.844 119.914 -0.842 0.000 2.789 5 V HA 0.656 4.776 4.120 0.000 0.000 0.311 5 V C -1.249 174.487 176.094 -0.597 0.000 1.073 5 V CA -0.680 61.150 62.300 -0.783 0.000 0.921 5 V CB 2.139 33.390 31.823 -0.954 0.000 1.009 5 V HN 0.883 nan 8.190 nan 0.000 0.426 6 D N 1.829 121.905 120.400 -0.540 0.000 2.381 6 D HA 0.277 4.917 4.640 0.000 0.000 0.245 6 D C 0.120 176.203 176.300 -0.361 0.000 1.297 6 D CA -0.359 53.440 54.000 -0.335 0.000 0.931 6 D CB 0.831 41.507 40.800 -0.208 0.000 1.334 6 D HN 0.430 nan 8.370 nan 0.000 0.535 7 Y N 1.524 121.740 120.300 -0.141 0.000 2.365 7 Y HA -0.120 4.430 4.550 -0.000 0.000 0.287 7 Y C 2.263 178.124 175.900 -0.066 0.000 1.162 7 Y CA 1.103 59.099 58.100 -0.172 0.000 1.260 7 Y CB -0.026 38.370 38.460 -0.107 0.000 0.976 7 Y HN 0.279 nan 8.280 nan 0.000 0.548 8 R N 0.070 120.608 120.500 0.063 0.000 2.152 8 R HA -0.140 4.200 4.340 0.000 0.000 0.232 8 R C 1.866 178.176 176.300 0.017 0.000 1.117 8 R CA 1.296 57.426 56.100 0.050 0.000 0.981 8 R CB -0.213 30.064 30.300 -0.039 0.000 0.870 8 R HN 0.318 nan 8.270 nan 0.000 0.451 9 K N 0.457 120.831 120.400 -0.045 0.000 2.365 9 K HA -0.064 4.256 4.320 0.000 0.000 0.199 9 K C 1.263 177.852 176.600 -0.018 0.000 1.045 9 K CA 0.896 57.153 56.287 -0.051 0.000 0.962 9 K CB 0.213 32.653 32.500 -0.100 0.000 0.759 9 K HN 0.111 nan 8.250 nan 0.000 0.469 10 K N -0.516 119.888 120.400 0.006 0.000 2.358 10 K HA 0.107 4.427 4.320 0.000 0.000 0.200 10 K C 0.392 177.148 176.600 0.259 0.000 1.030 10 K CA 0.345 56.683 56.287 0.084 0.000 1.097 10 K CB 1.281 33.755 32.500 -0.043 0.000 0.862 10 K HN 0.207 nan 8.250 nan 0.000 0.534 11 G N 1.481 110.414 108.800 0.221 0.000 2.225 11 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 11 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 11 G C 0.040 175.133 174.900 0.322 0.000 1.060 11 G CA -0.017 45.216 45.100 0.222 0.000 0.833 11 G HN 0.305 nan 8.290 nan 0.000 0.498 12 Y N -0.987 119.376 120.300 0.105 0.000 2.462 12 Y HA 0.386 4.936 4.550 -0.000 0.000 0.261 12 Y C 1.411 177.351 175.900 0.068 0.000 1.146 12 Y CA -0.122 58.025 58.100 0.079 0.000 1.283 12 Y CB 0.844 39.356 38.460 0.087 0.000 1.090 12 Y HN 0.233 nan 8.280 nan 0.000 0.526 13 V N 0.949 121.012 119.914 0.249 0.000 2.495 13 V HA 0.328 4.448 4.120 0.000 0.000 0.298 13 V C 0.319 176.500 176.094 0.146 0.000 1.031 13 V CA -1.078 61.337 62.300 0.192 0.000 0.871 13 V CB 1.345 33.307 31.823 0.232 0.000 0.988 13 V HN 0.210 nan 8.190 nan 0.000 0.432 14 T N 3.437 118.060 114.554 0.115 0.000 2.788 14 T HA 0.525 4.875 4.350 0.000 0.000 0.280 14 T C -2.445 172.317 174.700 0.103 0.000 0.984 14 T CA -1.709 60.445 62.100 0.091 0.000 0.972 14 T CB 1.050 69.957 68.868 0.065 0.000 1.039 14 T HN 0.448 nan 8.240 nan 0.000 0.530 15 P HA 0.194 nan 4.420 nan 0.000 0.269 15 P C -0.542 176.788 177.300 0.051 0.000 1.217 15 P CA -0.554 62.596 63.100 0.083 0.000 0.783 15 P CB 0.206 31.944 31.700 0.064 0.000 0.898 16 V N 3.178 123.117 119.914 0.040 0.000 2.521 16 V HA 0.037 4.157 4.120 0.000 0.000 0.286 16 V C 0.907 176.951 176.094 -0.084 0.000 1.034 16 V CA 0.400 62.671 62.300 -0.050 0.000 1.045 16 V CB -0.122 31.678 31.823 -0.037 0.000 0.974 16 V HN 0.457 nan 8.190 nan 0.000 0.480 17 K N 3.358 123.642 120.400 -0.194 0.000 2.419 17 K HA 0.452 4.772 4.320 0.000 0.000 0.246 17 K C -0.255 176.112 176.600 -0.388 0.000 1.037 17 K CA -0.845 55.270 56.287 -0.287 0.000 0.982 17 K CB 0.727 32.974 32.500 -0.421 0.000 1.283 17 K HN 0.569 nan 8.250 nan 0.000 0.500 18 N N 1.095 119.544 118.700 -0.419 0.000 2.480 18 N HA 0.090 4.830 4.740 0.000 0.000 0.289 18 N C 0.114 175.423 175.510 -0.335 0.000 1.073 18 N CA -0.029 52.855 53.050 -0.277 0.000 0.885 18 N CB 1.415 39.859 38.487 -0.072 0.000 1.421 18 N HN 0.362 nan 8.380 nan 0.000 0.503 19 Q N 1.722 121.334 119.800 -0.313 0.000 2.291 19 Q HA 0.051 4.391 4.340 0.000 0.000 0.206 19 Q C 1.114 177.251 176.000 0.228 0.000 0.976 19 Q CA 1.119 56.887 55.803 -0.059 0.000 0.875 19 Q CB -0.059 28.732 28.738 0.088 0.000 0.927 19 Q HN 0.922 nan 8.270 nan 0.000 0.450 20 G N 0.861 109.732 108.800 0.119 0.000 2.528 20 G HA2 -0.301 3.659 3.960 0.000 0.000 0.262 20 G HA3 -0.301 3.659 3.960 0.000 0.000 0.262 20 G C -0.216 174.720 174.900 0.060 0.000 1.200 20 G CA -0.089 45.077 45.100 0.111 0.000 0.951 20 G HN 0.246 nan 8.290 nan 0.000 0.566 21 Q N -0.015 119.812 119.800 0.046 0.000 2.297 21 Q HA 0.380 4.720 4.340 0.000 0.000 0.265 21 Q C 0.188 176.211 176.000 0.038 0.000 0.904 21 Q CA 0.471 56.283 55.803 0.015 0.000 0.969 21 Q CB -0.115 28.622 28.738 -0.003 0.000 1.115 21 Q HN 0.756 nan 8.270 nan 0.000 0.433 22 c N -1.116 117.539 118.600 0.091 0.000 2.535 22 c HA 0.669 5.239 4.570 0.000 0.000 0.319 22 c C 1.034 175.222 174.090 0.162 0.000 1.171 22 c CA -0.595 55.808 56.329 0.125 0.000 1.394 22 c CB 1.243 43.852 42.510 0.164 0.000 1.990 22 c HN 0.611 nan 8.230 nan 0.000 0.466 23 G N 3.672 112.562 108.800 0.149 0.000 3.401 23 G HA2 0.254 4.214 3.960 0.000 0.000 0.251 23 G HA3 0.254 4.214 3.960 0.000 0.000 0.251 23 G C 0.776 175.821 174.900 0.241 0.000 0.960 23 G CA 0.412 45.625 45.100 0.187 0.000 1.900 23 G HN 1.191 nan 8.290 nan 0.000 0.645 24 S N -0.951 114.860 115.700 0.185 0.000 2.618 24 S HA -0.018 4.452 4.470 0.000 0.000 0.242 24 S C 2.102 176.617 174.600 -0.142 0.000 0.972 24 S CA 0.052 58.205 58.200 -0.079 0.000 1.004 24 S CB -0.935 62.239 63.200 -0.044 0.000 0.778 24 S HN 0.704 nan 8.310 nan 0.000 0.459 25 C N 0.750 120.092 119.300 0.070 0.000 2.403 25 C HA -0.073 4.387 4.460 0.000 0.000 0.277 25 C C 2.657 177.564 174.990 -0.137 0.000 1.248 25 C CA 0.549 59.563 59.018 -0.006 0.000 1.762 25 C CB -1.985 25.701 27.740 -0.090 0.000 2.014 25 C HN 0.907 nan 8.230 nan 0.000 0.486 26 W N 2.463 123.680 121.300 -0.138 0.000 2.388 26 W HA 0.084 4.743 4.660 -0.000 0.000 0.294 26 W C 2.230 178.614 176.519 -0.225 0.000 1.212 26 W CA 1.212 58.434 57.345 -0.206 0.000 1.271 26 W CB -1.511 27.801 29.460 -0.247 0.000 1.126 26 W HN 0.460 nan 8.180 nan 0.000 0.535 27 A N 1.067 123.032 122.820 -1.424 0.000 1.898 27 A HA -0.096 4.224 4.320 0.000 0.000 0.216 27 A C 1.941 179.030 177.584 -0.824 0.000 1.181 27 A CA 1.562 52.802 52.037 -1.329 0.000 0.620 27 A CB -1.438 16.592 19.000 -1.616 0.000 0.819 27 A HN 0.232 nan 8.150 nan 0.000 0.442 28 F N 0.015 119.651 119.950 -0.524 0.000 2.102 28 F HA -0.166 4.361 4.527 0.000 0.000 0.298 28 F C 3.020 178.663 175.800 -0.261 0.000 1.105 28 F CA 1.656 59.435 58.000 -0.369 0.000 1.239 28 F CB -0.377 38.404 39.000 -0.365 0.000 0.991 28 F HN 0.267 nan 8.300 nan 0.000 0.474 29 S N -0.518 115.128 115.700 -0.090 0.000 2.359 29 S HA -0.212 4.258 4.470 0.000 0.000 0.224 29 S C 2.318 176.902 174.600 -0.028 0.000 1.035 29 S CA 1.919 60.078 58.200 -0.069 0.000 1.018 29 S CB -0.537 62.607 63.200 -0.093 0.000 0.876 29 S HN 0.316 nan 8.310 nan 0.000 0.448 30 S N 0.945 116.577 115.700 -0.113 0.000 2.368 30 S HA -0.113 4.357 4.470 0.000 0.000 0.225 30 S C 2.037 176.677 174.600 0.066 0.000 1.030 30 S CA 1.484 59.623 58.200 -0.101 0.000 0.999 30 S CB -0.673 62.333 63.200 -0.323 0.000 0.844 30 S HN 0.690 nan 8.310 nan 0.000 0.459 31 V N 0.784 120.656 119.914 -0.070 0.000 2.358 31 V HA 0.044 4.164 4.120 0.000 0.000 0.246 31 V C 2.349 178.459 176.094 0.028 0.000 1.047 31 V CA 1.809 64.086 62.300 -0.039 0.000 1.035 31 V CB -1.764 29.964 31.823 -0.158 0.000 0.658 31 V HN 0.414 nan 8.190 nan 0.000 0.452 32 G N 0.274 109.093 108.800 0.031 0.000 2.440 32 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 32 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 32 G C 1.736 176.686 174.900 0.083 0.000 1.154 32 G CA 1.603 46.737 45.100 0.058 0.000 0.767 32 G HN 0.895 nan 8.290 nan 0.000 0.552 33 A N 0.558 123.458 122.820 0.132 0.000 1.858 33 A HA 0.097 4.417 4.320 0.000 0.000 0.216 33 A C 2.463 180.102 177.584 0.091 0.000 1.190 33 A CA 1.373 53.498 52.037 0.146 0.000 0.617 33 A CB -0.506 18.663 19.000 0.283 0.000 0.827 33 A HN 0.344 nan 8.150 nan 0.000 0.443 34 L N -0.467 120.834 121.223 0.130 0.000 2.079 34 L HA -0.239 4.101 4.340 0.000 0.000 0.210 34 L C 2.565 179.449 176.870 0.023 0.000 1.081 34 L CA 1.762 56.646 54.840 0.073 0.000 0.752 34 L CB -0.581 41.552 42.059 0.123 0.000 0.896 34 L HN 0.494 nan 8.230 nan 0.000 0.433 35 E N -0.344 119.872 120.200 0.026 0.000 2.204 35 E HA -0.154 4.196 4.350 0.000 0.000 0.195 35 E C 2.204 178.784 176.600 -0.034 0.000 0.990 35 E CA 0.884 57.284 56.400 0.001 0.000 0.821 35 E CB -0.252 29.459 29.700 0.019 0.000 0.750 35 E HN 0.590 nan 8.360 nan 0.000 0.477 36 G N 1.225 110.014 108.800 -0.019 0.000 2.404 36 G HA2 -0.245 3.715 3.960 0.000 0.000 0.214 36 G HA3 -0.245 3.715 3.960 0.000 0.000 0.214 36 G C 1.526 176.341 174.900 -0.141 0.000 1.189 36 G CA 0.224 45.292 45.100 -0.053 0.000 0.789 36 G HN 0.065 nan 8.290 nan 0.000 0.533 37 Q N -0.181 119.571 119.800 -0.080 0.000 2.291 37 Q HA -0.021 4.319 4.340 0.000 0.000 0.206 37 Q C 2.452 178.388 176.000 -0.107 0.000 0.976 37 Q CA 0.615 56.370 55.803 -0.081 0.000 0.875 37 Q CB -0.403 28.312 28.738 -0.039 0.000 0.927 37 Q HN 0.481 nan 8.270 nan 0.000 0.450 38 L N 0.876 122.036 121.223 -0.104 0.000 2.095 38 L HA -0.104 4.236 4.340 0.000 0.000 0.204 38 L C 2.199 178.978 176.870 -0.152 0.000 1.080 38 L CA 1.714 56.497 54.840 -0.095 0.000 0.759 38 L CB -0.381 41.644 42.059 -0.058 0.000 0.914 38 L HN -0.043 nan 8.230 nan 0.000 0.439 39 K N 0.291 120.543 120.400 -0.247 0.000 2.057 39 K HA -0.214 4.106 4.320 0.000 0.000 0.206 39 K C 2.236 178.565 176.600 -0.452 0.000 1.050 39 K CA 1.902 57.977 56.287 -0.353 0.000 0.935 39 K CB -0.345 31.867 32.500 -0.480 0.000 0.715 39 K HN 0.297 nan 8.250 nan 0.000 0.439 40 K N 0.449 120.503 120.400 -0.576 0.000 2.057 40 K HA -0.181 4.139 4.320 0.000 0.000 0.207 40 K C 2.144 178.662 176.600 -0.136 0.000 1.049 40 K CA 1.728 57.802 56.287 -0.356 0.000 0.931 40 K CB -0.124 32.273 32.500 -0.172 0.000 0.714 40 K HN 0.161 nan 8.250 nan 0.000 0.440 41 K N -0.420 119.910 120.400 -0.118 0.000 2.044 41 K HA -0.084 4.236 4.320 0.000 0.000 0.204 41 K C 1.803 178.372 176.600 -0.053 0.000 1.049 41 K CA 1.809 58.059 56.287 -0.062 0.000 0.945 41 K CB 0.074 32.544 32.500 -0.050 0.000 0.724 41 K HN 0.325 nan 8.250 nan 0.000 0.440 42 T N -4.695 109.818 114.554 -0.068 0.000 2.990 42 T HA 0.266 4.616 4.350 0.000 0.000 0.249 42 T C 1.291 175.963 174.700 -0.047 0.000 1.039 42 T CA 0.548 62.619 62.100 -0.047 0.000 1.036 42 T CB 0.822 69.667 68.868 -0.039 0.000 0.994 42 T HN 0.371 nan 8.240 nan 0.000 0.489 43 G N 1.445 110.200 108.800 -0.074 0.000 2.175 43 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 43 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 43 G C -0.052 174.817 174.900 -0.051 0.000 0.982 43 G CA -0.031 45.034 45.100 -0.057 0.000 0.641 43 G HN 0.646 nan 8.290 nan 0.000 0.527 44 K N -0.004 120.362 120.400 -0.056 0.000 2.201 44 K HA 0.606 4.926 4.320 0.000 0.000 0.278 44 K C -0.779 175.791 176.600 -0.049 0.000 1.027 44 K CA -0.727 55.537 56.287 -0.038 0.000 0.909 44 K CB 1.864 34.348 32.500 -0.026 0.000 1.062 44 K HN 0.149 nan 8.250 nan 0.000 0.465 45 L N 5.974 127.182 121.223 -0.024 0.000 2.316 45 L HA 0.423 4.763 4.340 0.000 0.000 0.280 45 L C -1.651 175.222 176.870 0.004 0.000 1.006 45 L CA -0.592 54.239 54.840 -0.014 0.000 0.836 45 L CB 0.767 42.832 42.059 0.010 0.000 1.221 45 L HN 0.475 nan 8.230 nan 0.000 0.418 46 L N 2.021 123.247 121.223 0.005 0.000 2.540 46 L HA 0.650 4.990 4.340 0.000 0.000 0.256 46 L C -0.955 175.926 176.870 0.018 0.000 1.001 46 L CA -0.953 53.896 54.840 0.015 0.000 0.843 46 L CB 1.311 43.377 42.059 0.012 0.000 1.436 46 L HN 0.311 nan 8.230 nan 0.000 0.410 47 N N 1.566 120.281 118.700 0.024 0.000 2.497 47 N HA 0.494 5.234 4.740 0.000 0.000 0.268 47 N C -0.675 174.841 175.510 0.010 0.000 1.171 47 N CA -0.091 52.972 53.050 0.021 0.000 0.948 47 N CB 1.218 39.724 38.487 0.032 0.000 1.069 47 N HN 0.597 nan 8.380 nan 0.000 0.460 48 L N 0.248 121.465 121.223 -0.009 0.000 2.387 48 L HA 0.271 4.611 4.340 0.000 0.000 0.266 48 L C 1.061 177.889 176.870 -0.070 0.000 1.059 48 L CA -0.733 54.093 54.840 -0.023 0.000 0.801 48 L CB 1.066 43.112 42.059 -0.022 0.000 1.223 48 L HN 0.421 nan 8.230 nan 0.000 0.456 49 S N 1.153 116.804 115.700 -0.082 0.000 2.416 49 S HA 0.218 4.688 4.470 0.000 0.000 0.302 49 S C -1.759 172.648 174.600 -0.323 0.000 1.120 49 S CA -1.443 56.659 58.200 -0.162 0.000 1.067 49 S CB 0.575 63.689 63.200 -0.143 0.000 1.057 49 S HN 0.301 nan 8.310 nan 0.000 0.518 50 P HA -0.089 nan 4.420 nan 0.000 0.217 50 P C 1.437 178.419 177.300 -0.530 0.000 1.150 50 P CA 0.644 63.316 63.100 -0.714 0.000 0.832 50 P CB 0.194 31.105 31.700 -1.316 0.000 0.787 51 Q N -0.001 119.604 119.800 -0.325 0.000 2.119 51 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 51 Q C 2.034 177.612 176.000 -0.704 0.000 0.972 51 Q CA 1.687 57.298 55.803 -0.320 0.000 0.847 51 Q CB -1.165 27.487 28.738 -0.144 0.000 0.903 51 Q HN 0.237 nan 8.270 nan 0.000 0.433 52 N N -1.179 116.890 118.700 -1.051 0.000 2.149 52 N HA -0.164 4.576 4.740 0.000 0.000 0.188 52 N C 1.463 176.705 175.510 -0.447 0.000 1.019 52 N CA 1.119 53.551 53.050 -1.031 0.000 0.857 52 N CB -0.015 38.148 38.487 -0.541 0.000 0.997 52 N HN 0.283 nan 8.380 nan 0.000 0.426 53 L N 0.011 120.998 121.223 -0.393 0.000 2.095 53 L HA -0.058 4.282 4.340 0.000 0.000 0.204 53 L C 2.331 179.083 176.870 -0.196 0.000 1.080 53 L CA 0.422 55.076 54.840 -0.311 0.000 0.759 53 L CB -0.392 41.470 42.059 -0.329 0.000 0.914 53 L HN 0.048 nan 8.230 nan 0.000 0.439 54 V N 0.106 119.857 119.914 -0.272 0.000 2.332 54 V HA -0.295 3.825 4.120 0.000 0.000 0.248 54 V C 2.024 178.111 176.094 -0.011 0.000 1.055 54 V CA 1.991 64.248 62.300 -0.071 0.000 1.038 54 V CB -0.526 31.227 31.823 -0.117 0.000 0.651 54 V HN 0.438 nan 8.190 nan 0.000 0.450 55 D N -0.931 119.418 120.400 -0.084 0.000 2.194 55 D HA -0.069 4.571 4.640 0.000 0.000 0.204 55 D C 1.933 178.203 176.300 -0.051 0.000 0.964 55 D CA 1.466 55.455 54.000 -0.019 0.000 0.846 55 D CB -0.114 40.739 40.800 0.089 0.000 0.962 55 D HN 0.514 nan 8.370 nan 0.000 0.490 56 c N -0.067 118.424 118.600 -0.181 0.000 2.820 56 c HA 0.192 4.762 4.570 0.000 0.000 0.323 56 c C 1.129 174.930 174.090 -0.481 0.000 1.279 56 c CA -0.450 55.694 56.329 -0.307 0.000 1.790 56 c CB 0.190 42.470 42.510 -0.383 0.000 2.328 56 c HN -0.026 nan 8.230 nan 0.000 0.579 57 V N 3.803 123.422 119.914 -0.491 0.000 2.324 57 V HA 0.029 4.149 4.120 0.000 0.000 0.244 57 V C 1.619 177.615 176.094 -0.164 0.000 1.144 57 V CA 1.033 63.135 62.300 -0.330 0.000 1.158 57 V CB -0.715 31.023 31.823 -0.140 0.000 1.254 57 V HN 0.725 nan 8.190 nan 0.000 0.492 58 S N 2.635 118.266 115.700 -0.114 0.000 2.399 58 S HA -0.155 4.315 4.470 0.000 0.000 0.231 58 S C 1.509 176.061 174.600 -0.081 0.000 1.022 58 S CA 0.810 58.968 58.200 -0.071 0.000 0.983 58 S CB -0.151 63.033 63.200 -0.027 0.000 0.803 58 S HN 0.678 nan 8.310 nan 0.000 0.480 59 E N 1.961 122.113 120.200 -0.080 0.000 2.333 59 E HA 0.067 4.417 4.350 0.000 0.000 0.198 59 E C 0.421 176.927 176.600 -0.157 0.000 1.007 59 E CA 0.435 56.783 56.400 -0.086 0.000 0.845 59 E CB -0.361 29.303 29.700 -0.061 0.000 0.766 59 E HN 0.574 nan 8.360 nan 0.000 0.507 60 N N 0.458 119.010 118.700 -0.247 0.000 2.620 60 N HA 0.068 4.808 4.740 0.000 0.000 0.307 60 N C -0.124 175.217 175.510 -0.282 0.000 1.316 60 N CA -0.265 52.536 53.050 -0.415 0.000 0.931 60 N CB 0.437 38.415 38.487 -0.849 0.000 1.116 60 N HN -0.148 nan 8.380 nan 0.000 0.573 61 D N -1.099 119.112 120.400 -0.315 0.000 2.837 61 D HA 0.305 4.945 4.640 0.000 0.000 0.340 61 D C 0.784 177.071 176.300 -0.023 0.000 1.451 61 D CA 0.069 53.982 54.000 -0.144 0.000 0.798 61 D CB -0.355 40.357 40.800 -0.147 0.000 1.169 61 D HN 0.707 nan 8.370 nan 0.000 0.449 62 G N 0.355 109.214 108.800 0.098 0.000 2.672 62 G HA2 -0.454 3.506 3.960 0.000 0.000 0.324 62 G HA3 -0.454 3.506 3.960 0.000 0.000 0.324 62 G C 1.594 176.675 174.900 0.302 0.000 1.286 62 G CA 0.516 45.776 45.100 0.267 0.000 1.004 62 G HN 0.457 nan 8.290 nan 0.000 0.548 63 c N 1.605 120.306 118.600 0.168 0.000 2.413 63 c HA 0.212 4.782 4.570 0.000 0.000 0.292 63 c C 2.878 177.042 174.090 0.124 0.000 1.435 63 c CA 1.318 57.735 56.329 0.147 0.000 1.791 63 c CB -1.581 40.976 42.510 0.080 0.000 1.784 63 c HN 1.049 nan 8.230 nan 0.000 0.548 64 G N -0.733 108.116 108.800 0.082 0.000 2.880 64 G HA2 0.458 4.418 3.960 0.000 0.000 0.209 64 G HA3 0.458 4.418 3.960 0.000 0.000 0.209 64 G C 0.650 175.546 174.900 -0.007 0.000 1.157 64 G CA 0.938 46.052 45.100 0.024 0.000 0.779 64 G HN 0.922 nan 8.290 nan 0.000 0.539 65 G N -2.433 106.387 108.800 0.033 0.000 2.440 65 G HA2 0.520 4.480 3.960 0.000 0.000 0.684 65 G HA3 0.520 4.480 3.960 0.000 0.000 0.684 65 G C -0.225 174.245 174.900 -0.715 0.000 1.309 65 G CA -0.346 44.676 45.100 -0.130 0.000 0.931 65 G HN 1.428 nan 8.290 nan 0.000 0.612 66 G N -1.453 106.544 108.800 -1.338 0.000 2.489 66 G HA2 0.730 4.690 3.960 0.000 0.000 0.305 66 G HA3 0.730 4.690 3.960 0.000 0.000 0.305 66 G C -2.068 171.927 174.900 -1.509 0.000 1.311 66 G CA -0.537 43.464 45.100 -1.833 0.000 0.813 66 G HN 1.144 nan 8.290 nan 0.000 0.480 67 Y N -0.490 119.380 120.300 -0.717 0.000 2.446 67 Y HA 0.523 5.073 4.550 0.000 0.000 0.345 67 Y C 1.472 177.197 175.900 -0.291 0.000 0.984 67 Y CA -0.863 57.021 58.100 -0.360 0.000 1.058 67 Y CB 2.311 40.597 38.460 -0.291 0.000 1.220 67 Y HN 0.426 nan 8.280 nan 0.000 0.455 68 M N 0.222 119.777 119.600 -0.074 0.000 2.117 68 M HA -0.160 4.320 4.480 0.000 0.000 0.262 68 M C 2.174 178.088 176.300 -0.644 0.000 1.065 68 M CA 2.305 57.388 55.300 -0.361 0.000 1.114 68 M CB -0.811 31.600 32.600 -0.315 0.000 1.361 68 M HN 0.895 nan 8.290 nan 0.000 0.408 69 T N -0.983 113.317 114.554 -0.422 0.000 2.635 69 T HA -0.220 4.130 4.350 0.000 0.000 0.267 69 T C 1.746 176.179 174.700 -0.446 0.000 1.040 69 T CA 1.930 63.660 62.100 -0.617 0.000 1.156 69 T CB -1.027 67.520 68.868 -0.535 0.000 0.863 69 T HN 0.426 nan 8.240 nan 0.000 0.430 70 N N 2.199 120.752 118.700 -0.246 0.000 2.149 70 N HA -0.081 4.659 4.740 0.000 0.000 0.188 70 N C 2.331 177.808 175.510 -0.054 0.000 1.019 70 N CA 1.431 54.412 53.050 -0.116 0.000 0.857 70 N CB -0.456 37.959 38.487 -0.121 0.000 0.997 70 N HN 0.651 nan 8.380 nan 0.000 0.426 71 A N 1.240 123.976 122.820 -0.139 0.000 1.898 71 A HA -0.090 4.230 4.320 0.000 0.000 0.216 71 A C 1.827 179.444 177.584 0.054 0.000 1.181 71 A CA 1.041 53.060 52.037 -0.030 0.000 0.620 71 A CB -0.688 18.236 19.000 -0.126 0.000 0.819 71 A HN 0.110 nan 8.150 nan 0.000 0.442 72 F N 0.098 120.054 119.950 0.010 0.000 2.171 72 F HA -0.129 4.398 4.527 0.000 0.000 0.300 72 F C 2.622 178.472 175.800 0.084 0.000 1.090 72 F CA 1.286 59.298 58.000 0.020 0.000 1.293 72 F CB -1.057 37.899 39.000 -0.073 0.000 1.013 72 F HN 0.298 nan 8.300 nan 0.000 0.486 73 Q N -1.294 118.652 119.800 0.244 0.000 2.124 73 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 73 Q C 2.119 178.222 176.000 0.172 0.000 0.977 73 Q CA 1.756 57.695 55.803 0.225 0.000 0.850 73 Q CB -0.513 28.334 28.738 0.181 0.000 0.901 73 Q HN 0.539 nan 8.270 nan 0.000 0.429 74 Y N 0.425 120.770 120.300 0.075 0.000 2.089 74 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 74 Y C 2.006 177.950 175.900 0.073 0.000 1.139 74 Y CA 1.395 59.530 58.100 0.059 0.000 1.123 74 Y CB -0.477 38.009 38.460 0.043 0.000 0.980 74 Y HN -0.159 nan 8.280 nan 0.000 0.493 75 V N 1.358 121.241 119.914 -0.051 0.000 2.469 75 V HA -0.362 3.758 4.120 0.000 0.000 0.251 75 V C 2.463 178.482 176.094 -0.127 0.000 1.064 75 V CA 2.363 64.583 62.300 -0.134 0.000 1.066 75 V CB -0.879 31.015 31.823 0.118 0.000 0.667 75 V HN 0.603 nan 8.190 nan 0.000 0.461 76 Q N 0.169 119.952 119.800 -0.028 0.000 2.049 76 Q HA -0.260 4.080 4.340 0.000 0.000 0.198 76 Q C 2.298 178.257 176.000 -0.068 0.000 0.971 76 Q CA 1.867 57.660 55.803 -0.017 0.000 0.833 76 Q CB -0.090 28.676 28.738 0.048 0.000 0.896 76 Q HN 0.479 nan 8.270 nan 0.000 0.434 77 K N 0.761 121.109 120.400 -0.087 0.000 2.097 77 K HA -0.133 4.187 4.320 0.000 0.000 0.205 77 K C 1.476 177.980 176.600 -0.160 0.000 1.050 77 K CA 1.680 57.913 56.287 -0.092 0.000 0.938 77 K CB -0.227 32.246 32.500 -0.046 0.000 0.718 77 K HN 0.197 nan 8.250 nan 0.000 0.442 78 N N 0.448 118.952 118.700 -0.326 0.000 2.467 78 N HA 0.003 4.743 4.740 0.000 0.000 0.184 78 N C -0.663 174.732 175.510 -0.193 0.000 1.106 78 N CA 0.289 53.132 53.050 -0.344 0.000 0.892 78 N CB 0.157 38.188 38.487 -0.760 0.000 0.969 78 N HN 0.174 nan 8.380 nan 0.000 0.454 79 R N -1.618 118.793 120.500 -0.148 0.000 3.656 79 R HA -0.126 4.214 4.340 0.000 0.000 0.297 79 R C -0.120 176.149 176.300 -0.051 0.000 1.166 79 R CA 0.437 56.492 56.100 -0.075 0.000 0.799 79 R CB -2.035 28.234 30.300 -0.051 0.000 1.285 79 R HN 0.405 nan 8.270 nan 0.000 0.477 80 G N -0.398 108.360 108.800 -0.072 0.000 2.333 80 G HA2 0.293 4.253 3.960 0.000 0.000 0.330 80 G HA3 0.293 4.253 3.960 0.000 0.000 0.330 80 G C -1.372 173.535 174.900 0.012 0.000 1.465 80 G CA -0.492 44.600 45.100 -0.013 0.000 0.996 80 G HN 0.141 nan 8.290 nan 0.000 0.655 81 I N 0.396 121.003 120.570 0.061 0.000 2.647 81 I HA 0.517 4.687 4.170 0.000 0.000 0.295 81 I C -0.814 175.364 176.117 0.102 0.000 1.078 81 I CA -1.034 60.329 61.300 0.105 0.000 1.048 81 I CB 1.852 39.908 38.000 0.094 0.000 1.239 81 I HN 0.539 nan 8.210 nan 0.000 0.421 82 D N 3.960 124.443 120.400 0.139 0.000 2.398 82 D HA 0.275 4.915 4.640 0.000 0.000 0.247 82 D C -0.123 176.231 176.300 0.090 0.000 1.227 82 D CA 0.048 54.135 54.000 0.146 0.000 0.980 82 D CB 1.243 42.208 40.800 0.274 0.000 1.106 82 D HN 0.571 nan 8.370 nan 0.000 0.493 83 S N -0.674 115.079 115.700 0.088 0.000 2.713 83 S HA 0.200 4.670 4.470 0.000 0.000 0.283 83 S C 1.034 175.679 174.600 0.074 0.000 1.161 83 S CA -0.567 57.668 58.200 0.058 0.000 0.999 83 S CB 1.926 65.154 63.200 0.047 0.000 1.039 83 S HN 0.393 nan 8.310 nan 0.000 0.548 84 E N 0.893 121.123 120.200 0.050 0.000 2.085 84 E HA -0.192 4.158 4.350 0.000 0.000 0.194 84 E C 1.035 177.690 176.600 0.093 0.000 0.994 84 E CA 2.072 58.511 56.400 0.065 0.000 0.801 84 E CB -0.529 29.201 29.700 0.050 0.000 0.743 84 E HN 0.709 nan 8.360 nan 0.000 0.453 85 D N -0.234 120.209 120.400 0.071 0.000 2.117 85 D HA -0.100 4.540 4.640 0.000 0.000 0.197 85 D C 1.656 177.995 176.300 0.066 0.000 0.987 85 D CA 1.743 55.780 54.000 0.063 0.000 0.829 85 D CB -0.429 40.397 40.800 0.043 0.000 0.961 85 D HN 0.359 nan 8.370 nan 0.000 0.460 86 A N -1.337 121.529 122.820 0.077 0.000 2.123 86 A HA -0.041 4.279 4.320 0.000 0.000 0.214 86 A C 0.666 178.312 177.584 0.104 0.000 1.152 86 A CA 0.383 52.458 52.037 0.063 0.000 0.728 86 A CB -0.160 18.872 19.000 0.053 0.000 0.814 86 A HN 0.376 nan 8.150 nan 0.000 0.464 87 Y N 0.722 121.030 120.300 0.014 0.000 2.516 87 Y HA 0.235 4.785 4.550 -0.000 0.000 0.329 87 Y C -2.719 173.199 175.900 0.031 0.000 1.095 87 Y CA -2.698 55.413 58.100 0.018 0.000 1.213 87 Y CB 1.415 39.890 38.460 0.024 0.000 1.109 87 Y HN 0.143 nan 8.280 nan 0.000 0.630 88 P HA -0.143 nan 4.420 nan 0.000 0.267 88 P C -0.872 176.562 177.300 0.223 0.000 1.200 88 P CA 0.394 63.613 63.100 0.198 0.000 0.772 88 P CB 0.950 32.727 31.700 0.128 0.000 0.855 89 Y N 3.082 123.418 120.300 0.061 0.000 2.436 89 Y HA 0.164 4.714 4.550 -0.000 0.000 0.336 89 Y C 1.220 177.155 175.900 0.057 0.000 1.049 89 Y CA 0.073 58.197 58.100 0.041 0.000 1.294 89 Y CB 0.421 38.925 38.460 0.073 0.000 1.179 89 Y HN 0.173 nan 8.280 nan 0.000 0.520 90 V N 2.218 121.833 119.914 -0.497 0.000 3.605 90 V HA 0.377 4.497 4.120 0.000 0.000 0.284 90 V C 1.228 177.007 176.094 -0.525 0.000 1.386 90 V CA 0.372 62.452 62.300 -0.367 0.000 1.053 90 V CB 0.017 31.740 31.823 -0.167 0.000 0.857 90 V HN 1.218 nan 8.190 nan 0.000 0.436 91 G N 0.893 109.045 108.800 -1.080 0.000 2.136 91 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 91 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 91 G C -0.039 174.713 174.900 -0.246 0.000 0.989 91 G CA 0.585 45.315 45.100 -0.616 0.000 0.682 91 G HN 1.143 nan 8.290 nan 0.000 0.522 92 Q N -1.314 118.348 119.800 -0.231 0.000 2.482 92 Q HA 0.647 4.987 4.340 0.000 0.000 0.286 92 Q C -0.967 174.989 176.000 -0.074 0.000 1.007 92 Q CA -1.059 54.685 55.803 -0.098 0.000 0.801 92 Q CB 1.387 30.081 28.738 -0.074 0.000 1.455 92 Q HN 0.230 nan 8.270 nan 0.000 0.398 93 E N 0.921 121.106 120.200 -0.025 0.000 2.259 93 E HA 0.151 4.501 4.350 0.000 0.000 0.281 93 E C -0.864 175.735 176.600 -0.001 0.000 1.037 93 E CA 0.200 56.597 56.400 -0.005 0.000 0.854 93 E CB 0.803 30.512 29.700 0.015 0.000 1.051 93 E HN 0.486 nan 8.360 nan 0.000 0.409 94 E N 1.576 121.786 120.200 0.016 0.000 2.428 94 E HA 0.265 4.615 4.350 0.000 0.000 0.259 94 E C -0.795 175.831 176.600 0.045 0.000 0.930 94 E CA -1.003 55.413 56.400 0.027 0.000 0.823 94 E CB 1.318 31.039 29.700 0.034 0.000 1.403 94 E HN 0.582 nan 8.360 nan 0.000 0.415 95 S N -0.428 115.297 115.700 0.041 0.000 2.562 95 S HA 0.041 4.511 4.470 0.000 0.000 0.281 95 S C 0.387 175.038 174.600 0.085 0.000 1.333 95 S CA -0.875 57.353 58.200 0.047 0.000 1.052 95 S CB 0.606 63.825 63.200 0.031 0.000 0.884 95 S HN 0.622 nan 8.310 nan 0.000 0.506 96 c N 6.395 125.051 118.600 0.094 0.000 2.648 96 c HA 0.277 4.847 4.570 0.000 0.000 0.406 96 c C 0.311 174.487 174.090 0.143 0.000 1.406 96 c CA -0.448 55.972 56.329 0.152 0.000 1.610 96 c CB -1.769 40.814 42.510 0.122 0.000 2.451 96 c HN 0.805 nan 8.230 nan 0.000 0.608 97 M N 5.917 125.602 119.600 0.142 0.000 2.409 97 M HA 0.286 4.766 4.480 0.000 0.000 0.329 97 M C -0.471 175.889 176.300 0.100 0.000 1.180 97 M CA -0.333 54.958 55.300 -0.015 0.000 1.053 97 M CB 1.327 33.723 32.600 -0.340 0.000 1.586 97 M HN 0.812 nan 8.290 nan 0.000 0.461 98 Y N 2.974 123.244 120.300 -0.050 0.000 2.328 98 Y HA 0.381 4.931 4.550 -0.000 0.000 0.333 98 Y C -0.757 175.118 175.900 -0.043 0.000 0.958 98 Y CA -0.796 57.302 58.100 -0.003 0.000 1.167 98 Y CB 0.869 39.340 38.460 0.018 0.000 1.151 98 Y HN 0.571 nan 8.280 nan 0.000 0.470 99 N N 8.968 127.462 118.700 -0.344 0.000 2.501 99 N HA 0.201 4.941 4.740 0.000 0.000 0.245 99 N C -2.221 172.938 175.510 -0.584 0.000 0.974 99 N CA -1.640 51.154 53.050 -0.428 0.000 0.941 99 N CB 1.834 40.214 38.487 -0.180 0.000 1.122 99 N HN 0.576 nan 8.380 nan 0.000 0.507 100 P HA -0.071 nan 4.420 nan 0.000 0.218 100 P C 0.721 177.926 177.300 -0.158 0.000 1.146 100 P CA 1.419 64.239 63.100 -0.467 0.000 0.813 100 P CB 0.458 31.963 31.700 -0.325 0.000 0.778 101 T N -2.625 111.847 114.554 -0.136 0.000 3.044 101 T HA 0.190 4.540 4.350 0.000 0.000 0.260 101 T C 1.665 176.348 174.700 -0.028 0.000 1.019 101 T CA 0.324 62.390 62.100 -0.057 0.000 0.921 101 T CB -0.053 68.784 68.868 -0.052 0.000 1.053 101 T HN 0.094 nan 8.240 nan 0.000 0.533 102 G N 1.381 110.162 108.800 -0.032 0.000 2.484 102 G HA2 -0.035 3.925 3.960 0.000 0.000 0.218 102 G HA3 -0.035 3.925 3.960 0.000 0.000 0.218 102 G C 0.662 175.600 174.900 0.064 0.000 1.130 102 G CA 0.003 45.117 45.100 0.024 0.000 0.784 102 G HN 0.360 nan 8.290 nan 0.000 0.543 103 K N 0.685 121.126 120.400 0.069 0.000 2.511 103 K HA 0.253 4.573 4.320 0.000 0.000 0.280 103 K C 0.689 177.319 176.600 0.050 0.000 1.008 103 K CA 0.421 56.751 56.287 0.072 0.000 1.050 103 K CB 0.496 33.038 32.500 0.068 0.000 0.889 103 K HN 0.076 nan 8.250 nan 0.000 0.484 104 A N 2.929 125.778 122.820 0.048 0.000 2.606 104 A HA 0.459 4.779 4.320 0.000 0.000 0.230 104 A C -0.424 177.174 177.584 0.023 0.000 1.279 104 A CA 0.448 52.504 52.037 0.032 0.000 1.010 104 A CB 0.702 19.722 19.000 0.034 0.000 1.271 104 A HN 0.722 nan 8.150 nan 0.000 0.584 105 A N -0.333 122.503 122.820 0.028 0.000 2.586 105 A HA 0.695 5.015 4.320 0.000 0.000 0.291 105 A C -1.324 176.274 177.584 0.022 0.000 1.062 105 A CA -0.612 51.437 52.037 0.020 0.000 0.666 105 A CB 0.923 19.935 19.000 0.020 0.000 1.281 105 A HN 0.105 nan 8.150 nan 0.000 0.421 106 K N -0.753 119.655 120.400 0.014 0.000 2.444 106 K HA 0.720 5.040 4.320 0.000 0.000 0.252 106 K C -1.529 175.078 176.600 0.011 0.000 0.993 106 K CA -0.579 55.713 56.287 0.010 0.000 0.847 106 K CB 2.328 34.829 32.500 0.002 0.000 1.340 106 K HN 0.865 nan 8.250 nan 0.000 0.446 107 C N 1.507 120.813 119.300 0.011 0.000 2.535 107 C HA 0.442 4.902 4.460 0.000 0.000 0.319 107 C C -0.003 174.991 174.990 0.008 0.000 1.171 107 C CA -0.637 58.390 59.018 0.015 0.000 1.394 107 C CB 0.536 28.314 27.740 0.063 0.000 1.990 107 C HN 0.995 nan 8.230 nan 0.000 0.466 108 R N 4.185 124.681 120.500 -0.006 0.000 2.609 108 R HA 0.595 4.935 4.340 0.000 0.000 0.326 108 R C 0.663 176.950 176.300 -0.022 0.000 1.090 108 R CA 0.424 56.517 56.100 -0.012 0.000 1.072 108 R CB 0.085 30.375 30.300 -0.017 0.000 1.330 108 R HN 1.350 nan 8.270 nan 0.000 0.572 109 G N 0.929 109.733 108.800 0.006 0.000 2.306 109 G HA2 -0.010 3.950 3.960 0.000 0.000 0.262 109 G HA3 -0.010 3.950 3.960 0.000 0.000 0.262 109 G C -1.560 173.348 174.900 0.013 0.000 1.263 109 G CA -0.490 44.607 45.100 -0.005 0.000 1.088 109 G HN 0.426 nan 8.290 nan 0.000 0.489 110 Y N -2.133 118.053 120.300 -0.191 0.000 2.732 110 Y HA 0.870 5.420 4.550 0.000 0.000 0.342 110 Y C -1.020 174.640 175.900 -0.400 0.000 1.203 110 Y CA -1.524 56.354 58.100 -0.369 0.000 1.092 110 Y CB 0.736 39.044 38.460 -0.254 0.000 1.345 110 Y HN 0.770 nan 8.280 nan 0.000 0.458 111 R N 1.304 121.433 120.500 -0.618 0.000 2.795 111 R HA 0.502 4.842 4.340 0.000 0.000 0.275 111 R C -1.268 174.866 176.300 -0.277 0.000 0.981 111 R CA -0.972 54.799 56.100 -0.548 0.000 0.917 111 R CB 2.380 32.299 30.300 -0.635 0.000 1.202 111 R HN 0.986 nan 8.270 nan 0.000 0.469 112 E N 1.113 121.279 120.200 -0.056 0.000 2.222 112 E HA 0.406 4.756 4.350 0.000 0.000 0.267 112 E C -0.343 176.310 176.600 0.089 0.000 0.963 112 E CA -1.027 55.408 56.400 0.060 0.000 0.837 112 E CB 1.831 31.584 29.700 0.088 0.000 1.183 112 E HN 0.185 nan 8.360 nan 0.000 0.403 113 I N 2.380 123.019 120.570 0.115 0.000 2.396 113 I HA 0.167 4.337 4.170 0.000 0.000 0.292 113 I C -2.233 173.926 176.117 0.071 0.000 0.999 113 I CA -2.488 58.884 61.300 0.120 0.000 1.310 113 I CB 0.488 38.557 38.000 0.115 0.000 1.404 113 I HN 0.219 nan 8.210 nan 0.000 0.496 114 P HA -0.062 nan 4.420 nan 0.000 0.255 114 P C -0.237 177.085 177.300 0.037 0.000 1.173 114 P CA -0.037 63.090 63.100 0.045 0.000 0.780 114 P CB 0.035 31.762 31.700 0.046 0.000 0.758 115 E N 3.336 123.552 120.200 0.027 0.000 3.131 115 E HA -0.097 4.253 4.350 0.000 0.000 0.258 115 E C 1.284 177.899 176.600 0.025 0.000 0.901 115 E CA 1.086 57.497 56.400 0.019 0.000 0.964 115 E CB -0.499 29.207 29.700 0.010 0.000 0.903 115 E HN 0.805 nan 8.360 nan 0.000 0.537 116 G N 4.026 112.841 108.800 0.025 0.000 2.168 116 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 116 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 116 G C 0.153 175.084 174.900 0.051 0.000 0.977 116 G CA 0.363 45.486 45.100 0.037 0.000 0.659 116 G HN 0.621 nan 8.290 nan 0.000 0.533 117 N N 0.850 119.580 118.700 0.051 0.000 2.500 117 N HA 0.301 5.041 4.740 0.000 0.000 0.236 117 N C 1.264 176.830 175.510 0.094 0.000 1.022 117 N CA -0.053 53.036 53.050 0.066 0.000 0.935 117 N CB 0.534 39.055 38.487 0.057 0.000 1.147 117 N HN 0.524 nan 8.380 nan 0.000 0.512 118 E N 2.244 122.529 120.200 0.142 0.000 2.152 118 E HA -0.168 4.182 4.350 0.000 0.000 0.192 118 E C 1.242 178.001 176.600 0.264 0.000 0.983 118 E CA 0.784 57.351 56.400 0.277 0.000 0.818 118 E CB 0.352 30.274 29.700 0.371 0.000 0.758 118 E HN 0.570 nan 8.360 nan 0.000 0.467 119 K N 1.018 121.497 120.400 0.131 0.000 2.097 119 K HA -0.110 4.210 4.320 0.000 0.000 0.206 119 K C 2.066 178.713 176.600 0.078 0.000 1.049 119 K CA 1.157 57.485 56.287 0.068 0.000 0.933 119 K CB -0.041 32.479 32.500 0.033 0.000 0.717 119 K HN 0.054 nan 8.250 nan 0.000 0.442 120 A N 0.982 123.854 122.820 0.087 0.000 1.968 120 A HA -0.076 4.244 4.320 0.000 0.000 0.217 120 A C 1.958 179.605 177.584 0.105 0.000 1.169 120 A CA 0.921 53.008 52.037 0.084 0.000 0.638 120 A CB -0.412 18.634 19.000 0.076 0.000 0.812 120 A HN 0.390 nan 8.150 nan 0.000 0.446 121 L N 0.075 121.370 121.223 0.121 0.000 2.093 121 L HA -0.057 4.283 4.340 0.000 0.000 0.208 121 L C 2.195 179.190 176.870 0.209 0.000 1.085 121 L CA 2.549 57.444 54.840 0.091 0.000 0.755 121 L CB -0.506 41.496 42.059 -0.094 0.000 0.904 121 L HN 0.424 nan 8.230 nan 0.000 0.435 122 K N -0.534 120.049 120.400 0.306 0.000 2.026 122 K HA -0.181 4.139 4.320 0.000 0.000 0.208 122 K C 2.278 178.948 176.600 0.118 0.000 1.048 122 K CA 1.430 57.794 56.287 0.127 0.000 0.929 122 K CB -0.113 32.245 32.500 -0.238 0.000 0.713 122 K HN 0.310 nan 8.250 nan 0.000 0.439 123 R N -0.021 120.531 120.500 0.086 0.000 2.096 123 R HA -0.094 4.246 4.340 0.000 0.000 0.235 123 R C 2.399 178.750 176.300 0.085 0.000 1.127 123 R CA 1.249 57.399 56.100 0.084 0.000 0.968 123 R CB -0.326 30.008 30.300 0.056 0.000 0.861 123 R HN 0.265 nan 8.270 nan 0.000 0.440 124 A N 0.566 123.429 122.820 0.071 0.000 1.930 124 A HA -0.090 4.230 4.320 0.000 0.000 0.217 124 A C 2.318 179.887 177.584 -0.026 0.000 1.175 124 A CA 1.194 53.209 52.037 -0.036 0.000 0.627 124 A CB -0.366 18.633 19.000 -0.002 0.000 0.815 124 A HN 0.112 nan 8.150 nan 0.000 0.443 125 V N -0.303 119.713 119.914 0.169 0.000 2.358 125 V HA -0.188 3.932 4.120 0.000 0.000 0.246 125 V C 3.013 179.328 176.094 0.368 0.000 1.047 125 V CA 1.797 64.279 62.300 0.303 0.000 1.035 125 V CB -1.014 31.135 31.823 0.544 0.000 0.658 125 V HN 0.599 nan 8.190 nan 0.000 0.452 126 A N 0.162 123.194 122.820 0.352 0.000 1.930 126 A HA -0.142 4.178 4.320 0.000 0.000 0.217 126 A C 2.437 180.122 177.584 0.169 0.000 1.175 126 A CA 2.125 54.313 52.037 0.252 0.000 0.627 126 A CB -0.489 18.666 19.000 0.258 0.000 0.815 126 A HN 0.515 nan 8.150 nan 0.000 0.443 127 R N -1.043 119.515 120.500 0.096 0.000 2.189 127 R HA 0.395 4.735 4.340 0.000 0.000 0.203 127 R C 1.957 178.242 176.300 -0.024 0.000 1.012 127 R CA 1.263 57.383 56.100 0.034 0.000 1.015 127 R CB -1.075 29.226 30.300 0.002 0.000 0.938 127 R HN 0.366 nan 8.270 nan 0.000 0.472 128 V N -1.175 118.668 119.914 -0.119 0.000 2.521 128 V HA 0.522 4.642 4.120 0.000 0.000 0.239 128 V C 1.448 177.432 176.094 -0.184 0.000 1.053 128 V CA 1.145 63.300 62.300 -0.241 0.000 1.073 128 V CB 0.279 31.708 31.823 -0.655 0.000 0.746 128 V HN 1.003 nan 8.190 nan 0.000 0.476 129 G N -0.359 108.297 108.800 -0.240 0.000 2.315 129 G HA2 0.034 3.994 3.960 0.000 0.000 0.296 129 G HA3 0.034 3.994 3.960 0.000 0.000 0.296 129 G C -3.228 171.399 174.900 -0.454 0.000 1.289 129 G CA -0.804 43.842 45.100 -0.757 0.000 0.996 129 G HN 0.118 nan 8.290 nan 0.000 0.487 130 P HA 0.327 nan 4.420 nan 0.000 0.260 130 P C -0.120 177.205 177.300 0.042 0.000 1.172 130 P CA 0.075 63.153 63.100 -0.036 0.000 0.760 130 P CB 0.769 32.479 31.700 0.015 0.000 0.773 131 V N 3.946 123.926 119.914 0.110 0.000 2.555 131 V HA 0.242 4.362 4.120 0.000 0.000 0.302 131 V C 0.294 176.467 176.094 0.130 0.000 1.038 131 V CA -0.439 61.947 62.300 0.143 0.000 0.887 131 V CB 2.031 33.937 31.823 0.138 0.000 0.991 131 V HN 0.389 nan 8.190 nan 0.000 0.434 132 S N 3.492 119.298 115.700 0.176 0.000 2.505 132 S HA 0.528 4.998 4.470 0.000 0.000 0.276 132 S C -0.169 174.473 174.600 0.069 0.000 1.274 132 S CA -0.426 57.850 58.200 0.126 0.000 1.053 132 S CB 1.000 64.318 63.200 0.198 0.000 0.919 132 S HN 0.836 nan 8.310 nan 0.000 0.490 133 V N 0.360 120.272 119.914 -0.003 0.000 2.962 133 V HA 1.023 5.143 4.120 0.000 0.000 0.313 133 V C -0.349 175.708 176.094 -0.062 0.000 1.099 133 V CA -1.288 60.985 62.300 -0.045 0.000 0.971 133 V CB 1.543 33.297 31.823 -0.116 0.000 1.028 133 V HN 0.858 nan 8.190 nan 0.000 0.430 134 A N 4.082 126.872 122.820 -0.050 0.000 2.337 134 A HA 1.005 5.325 4.320 0.000 0.000 0.329 134 A C -0.411 177.145 177.584 -0.046 0.000 1.146 134 A CA -0.546 51.464 52.037 -0.045 0.000 0.800 134 A CB 1.067 20.070 19.000 0.005 0.000 1.220 134 A HN 1.900 nan 8.150 nan 0.000 0.472 135 I N -1.909 118.629 120.570 -0.054 0.000 3.279 135 I HA 0.643 4.813 4.170 0.000 0.000 0.315 135 I C -1.357 174.720 176.117 -0.066 0.000 1.225 135 I CA -1.006 60.263 61.300 -0.052 0.000 0.947 135 I CB 2.199 40.155 38.000 -0.073 0.000 1.293 135 I HN 0.455 nan 8.210 nan 0.000 0.468 136 D N 2.189 122.546 120.400 -0.072 0.000 2.359 136 D HA 0.625 5.265 4.640 0.000 0.000 0.230 136 D C -0.019 176.140 176.300 -0.236 0.000 1.118 136 D CA -0.323 53.629 54.000 -0.079 0.000 0.844 136 D CB 1.694 42.488 40.800 -0.010 0.000 1.059 136 D HN 0.785 nan 8.370 nan 0.000 0.493 137 A N 2.937 125.560 122.820 -0.329 0.000 2.637 137 A HA 0.198 4.518 4.320 0.000 0.000 0.293 137 A C 1.328 178.792 177.584 -0.200 0.000 1.216 137 A CA 0.033 51.663 52.037 -0.678 0.000 0.956 137 A CB -0.233 18.194 19.000 -0.955 0.000 1.174 137 A HN 0.473 nan 8.150 nan 0.000 0.525 138 S N -0.530 115.131 115.700 -0.064 0.000 2.528 138 S HA 0.233 4.703 4.470 0.000 0.000 0.219 138 S C 0.554 175.211 174.600 0.095 0.000 0.985 138 S CA -0.080 58.131 58.200 0.018 0.000 0.914 138 S CB -0.481 62.729 63.200 0.016 0.000 0.776 138 S HN 0.425 nan 8.310 nan 0.000 0.526 139 L N 2.148 123.465 121.223 0.156 0.000 2.367 139 L HA 0.216 4.556 4.340 0.000 0.000 0.275 139 L C 1.977 179.030 176.870 0.305 0.000 1.129 139 L CA -0.242 54.735 54.840 0.228 0.000 0.839 139 L CB 0.794 43.022 42.059 0.282 0.000 1.133 139 L HN 0.192 nan 8.230 nan 0.000 0.453 140 T N 0.547 115.271 114.554 0.285 0.000 2.822 140 T HA -0.176 4.174 4.350 0.000 0.000 0.270 140 T C 1.876 176.865 174.700 0.481 0.000 1.064 140 T CA 1.986 64.326 62.100 0.400 0.000 1.131 140 T CB 0.056 69.124 68.868 0.335 0.000 0.858 140 T HN 0.864 nan 8.240 nan 0.000 0.483 141 S N -0.058 115.880 115.700 0.397 0.000 2.383 141 S HA -0.071 4.399 4.470 0.000 0.000 0.227 141 S C 1.768 176.604 174.600 0.394 0.000 1.026 141 S CA 1.010 59.468 58.200 0.430 0.000 0.981 141 S CB -0.886 62.603 63.200 0.482 0.000 0.818 141 S HN 0.591 nan 8.310 nan 0.000 0.472 142 F N 2.649 122.698 119.950 0.166 0.000 2.098 142 F HA 0.062 4.589 4.527 -0.000 0.000 0.294 142 F C 2.707 178.641 175.800 0.223 0.000 1.107 142 F CA 1.413 59.324 58.000 -0.149 0.000 1.234 142 F CB -0.509 38.413 39.000 -0.129 0.000 1.002 142 F HN 0.071 nan 8.300 nan 0.000 0.472 143 Q N -0.429 119.678 119.800 0.512 0.000 2.181 143 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 143 Q C 1.572 177.586 176.000 0.023 0.000 0.980 143 Q CA 1.567 57.565 55.803 0.326 0.000 0.862 143 Q CB -0.590 28.115 28.738 -0.056 0.000 0.905 143 Q HN 0.511 nan 8.270 nan 0.000 0.429 144 F N -0.909 119.159 119.950 0.197 0.000 2.647 144 F HA 0.116 4.643 4.527 0.000 0.000 0.300 144 F C 0.412 176.148 175.800 -0.107 0.000 1.106 144 F CA -0.967 57.058 58.000 0.042 0.000 1.313 144 F CB -0.056 38.965 39.000 0.036 0.000 1.007 144 F HN -0.032 nan 8.300 nan 0.000 0.536 145 Y N 1.600 121.776 120.300 -0.207 0.000 2.811 145 Y HA 0.006 4.556 4.550 0.000 0.000 0.334 145 Y C 1.414 177.046 175.900 -0.448 0.000 1.247 145 Y CA 0.310 58.189 58.100 -0.367 0.000 1.526 145 Y CB 0.873 38.934 38.460 -0.665 0.000 1.284 145 Y HN 0.166 nan 8.280 nan 0.000 0.586 146 S N 3.445 118.429 115.700 -1.193 0.000 2.930 146 S HA 0.285 4.755 4.470 0.000 0.000 0.253 146 S C -0.248 173.730 174.600 -1.037 0.000 1.083 146 S CA 0.116 57.772 58.200 -0.906 0.000 0.836 146 S CB 0.284 63.226 63.200 -0.431 0.000 0.814 146 S HN 0.701 nan 8.310 nan 0.000 0.467 147 K N 0.634 120.410 120.400 -1.040 0.000 2.571 147 K HA 0.607 4.927 4.320 0.000 0.000 0.289 147 K C 0.197 176.714 176.600 -0.138 0.000 1.028 147 K CA -0.128 55.866 56.287 -0.489 0.000 0.895 147 K CB 0.698 33.062 32.500 -0.226 0.000 1.534 147 K HN 1.097 nan 8.250 nan 0.000 0.421 148 G N -0.388 108.466 108.800 0.090 0.000 2.760 148 G HA2 -0.143 3.817 3.960 0.000 0.000 0.246 148 G HA3 -0.143 3.817 3.960 0.000 0.000 0.246 148 G C -1.245 173.853 174.900 0.330 0.000 1.359 148 G CA -0.418 44.793 45.100 0.185 0.000 0.861 148 G HN 0.664 nan 8.290 nan 0.000 0.541 149 V N 1.296 121.370 119.914 0.266 0.000 2.368 149 V HA 0.382 4.502 4.120 0.000 0.000 0.266 149 V C 0.396 176.691 176.094 0.335 0.000 1.045 149 V CA -0.294 62.172 62.300 0.277 0.000 0.899 149 V CB 0.801 32.764 31.823 0.233 0.000 1.006 149 V HN 0.835 nan 8.190 nan 0.000 0.470 150 Y N 6.783 127.222 120.300 0.231 0.000 2.569 150 Y HA 0.355 4.905 4.550 -0.000 0.000 0.332 150 Y C -0.726 175.363 175.900 0.315 0.000 1.120 150 Y CA -0.203 58.045 58.100 0.246 0.000 1.416 150 Y CB 0.144 38.657 38.460 0.088 0.000 1.210 150 Y HN 0.626 nan 8.280 nan 0.000 0.528 151 Y N 6.335 126.302 120.300 -0.555 0.000 2.399 151 Y HA 0.349 4.899 4.550 0.000 0.000 0.327 151 Y C -2.003 173.614 175.900 -0.471 0.000 1.111 151 Y CA -1.300 56.518 58.100 -0.470 0.000 1.047 151 Y CB 1.189 39.568 38.460 -0.134 0.000 1.259 151 Y HN 0.681 nan 8.280 nan 0.000 0.434 152 D N 4.950 124.578 120.400 -1.288 0.000 2.575 152 D HA 0.138 4.778 4.640 0.000 0.000 0.250 152 D C 0.561 176.361 176.300 -0.833 0.000 1.279 152 D CA -0.273 53.260 54.000 -0.778 0.000 0.925 152 D CB 1.455 42.062 40.800 -0.321 0.000 1.261 152 D HN 0.829 nan 8.370 nan 0.000 0.567 153 E N 1.378 121.148 120.200 -0.717 0.000 2.219 153 E HA -0.224 4.126 4.350 0.000 0.000 0.198 153 E C 1.180 177.696 176.600 -0.141 0.000 0.998 153 E CA 1.737 57.940 56.400 -0.329 0.000 0.818 153 E CB -0.238 29.453 29.700 -0.015 0.000 0.741 153 E HN 0.232 nan 8.360 nan 0.000 0.477 154 S N -0.685 114.949 115.700 -0.110 0.000 2.607 154 S HA 0.039 4.509 4.470 0.000 0.000 0.224 154 S C 0.878 175.471 174.600 -0.011 0.000 0.969 154 S CA -0.148 58.034 58.200 -0.030 0.000 0.927 154 S CB -0.924 62.277 63.200 0.001 0.000 0.772 154 S HN 0.401 nan 8.310 nan 0.000 0.533 155 c N 3.210 121.785 118.600 -0.042 0.000 2.657 155 c HA 0.255 4.825 4.570 0.000 0.000 0.420 155 c C 0.646 174.753 174.090 0.029 0.000 1.323 155 c CA -0.280 56.061 56.329 0.020 0.000 1.894 155 c CB -0.717 41.806 42.510 0.022 0.000 2.681 155 c HN 0.578 nan 8.230 nan 0.000 0.613 156 N N 2.350 121.074 118.700 0.040 0.000 2.546 156 N HA 0.176 4.916 4.740 0.000 0.000 0.238 156 N C 0.762 176.295 175.510 0.038 0.000 0.984 156 N CA 0.095 53.166 53.050 0.036 0.000 0.935 156 N CB 1.367 39.872 38.487 0.030 0.000 1.122 156 N HN 0.726 nan 8.380 nan 0.000 0.510 157 S N 1.510 117.237 115.700 0.044 0.000 2.419 157 S HA -0.108 4.362 4.470 0.000 0.000 0.235 157 S C 0.304 174.923 174.600 0.031 0.000 1.019 157 S CA 0.994 59.221 58.200 0.045 0.000 0.982 157 S CB 0.112 63.344 63.200 0.052 0.000 0.789 157 S HN 0.580 nan 8.310 nan 0.000 0.490 158 D N 1.097 121.513 120.400 0.027 0.000 2.491 158 D HA 0.140 4.780 4.640 0.000 0.000 0.228 158 D C 0.056 176.368 176.300 0.020 0.000 1.183 158 D CA 0.080 54.092 54.000 0.020 0.000 0.827 158 D CB -0.473 40.338 40.800 0.019 0.000 0.989 158 D HN 0.377 nan 8.370 nan 0.000 0.494 159 N N 1.067 119.780 118.700 0.022 0.000 2.733 159 N HA 0.126 4.866 4.740 0.000 0.000 0.271 159 N C -0.792 174.729 175.510 0.019 0.000 1.720 159 N CA -0.255 52.808 53.050 0.021 0.000 0.803 159 N CB 0.543 39.042 38.487 0.020 0.000 1.208 159 N HN -0.063 nan 8.380 nan 0.000 0.498 160 L N 2.537 123.775 121.223 0.026 0.000 2.433 160 L HA 0.188 4.528 4.340 0.000 0.000 0.275 160 L C 0.642 177.538 176.870 0.044 0.000 1.128 160 L CA -0.116 54.743 54.840 0.031 0.000 0.875 160 L CB 0.224 42.310 42.059 0.045 0.000 1.171 160 L HN 0.581 nan 8.230 nan 0.000 0.463 161 N N -0.100 118.620 118.700 0.034 0.000 2.036 161 N HA 0.063 4.803 4.740 0.000 0.000 0.228 161 N C -0.229 175.346 175.510 0.107 0.000 1.368 161 N CA -0.440 52.638 53.050 0.047 0.000 0.846 161 N CB 0.360 38.865 38.487 0.029 0.000 1.145 161 N HN 0.561 nan 8.380 nan 0.000 0.502 162 H N 0.328 119.356 119.070 -0.071 0.000 2.894 162 H HA 0.797 5.353 4.556 0.000 0.000 0.367 162 H C -1.577 173.691 175.328 -0.100 0.000 1.144 162 H CA -0.856 55.136 56.048 -0.093 0.000 1.180 162 H CB 1.881 31.533 29.762 -0.183 0.000 1.758 162 H HN 0.262 nan 8.280 nan 0.000 0.541 163 A N 4.039 126.482 122.820 -0.629 0.000 2.304 163 A HA 0.712 5.032 4.320 0.000 0.000 0.323 163 A C -0.525 176.717 177.584 -0.570 0.000 1.195 163 A CA 0.107 51.894 52.037 -0.416 0.000 0.826 163 A CB 0.248 19.138 19.000 -0.183 0.000 1.184 163 A HN 0.694 nan 8.150 nan 0.000 0.496 164 V N -0.038 119.680 119.914 -0.326 0.000 3.149 164 V HA 0.889 5.009 4.120 0.000 0.000 0.310 164 V C -1.124 174.898 176.094 -0.120 0.000 1.353 164 V CA -0.905 61.237 62.300 -0.264 0.000 1.040 164 V CB 1.311 33.009 31.823 -0.209 0.000 1.136 164 V HN 0.990 nan 8.190 nan 0.000 0.477 165 L N 0.961 122.143 121.223 -0.069 0.000 2.438 165 L HA 0.905 5.245 4.340 0.000 0.000 0.270 165 L C -0.142 176.778 176.870 0.083 0.000 0.972 165 L CA -0.391 54.458 54.840 0.016 0.000 0.831 165 L CB 1.393 43.467 42.059 0.024 0.000 1.273 165 L HN 1.155 nan 8.230 nan 0.000 0.405 166 A N 4.330 127.217 122.820 0.112 0.000 2.316 166 A HA 0.528 4.848 4.320 0.000 0.000 0.311 166 A C 0.699 178.441 177.584 0.264 0.000 1.339 166 A CA -0.003 52.151 52.037 0.195 0.000 0.960 166 A CB 0.222 19.305 19.000 0.138 0.000 1.152 166 A HN 1.111 nan 8.150 nan 0.000 0.547 167 V N 0.819 120.917 119.914 0.307 0.000 3.649 167 V HA 0.601 4.721 4.120 0.000 0.000 0.275 167 V C 0.776 177.081 176.094 0.353 0.000 1.281 167 V CA 0.611 63.120 62.300 0.348 0.000 1.143 167 V CB -1.146 30.872 31.823 0.324 0.000 0.892 167 V HN 1.424 nan 8.190 nan 0.000 0.441 168 G N -0.231 108.757 108.800 0.313 0.000 2.336 168 G HA2 0.509 4.469 3.960 0.000 0.000 0.286 168 G HA3 0.509 4.469 3.960 0.000 0.000 0.286 168 G C -1.516 173.566 174.900 0.303 0.000 1.269 168 G CA -0.090 45.078 45.100 0.112 0.000 0.873 168 G HN 1.089 nan 8.290 nan 0.000 0.494 169 Y N -2.545 117.858 120.300 0.171 0.000 2.702 169 Y HA 0.828 5.378 4.550 -0.000 0.000 0.336 169 Y C 0.217 176.078 175.900 -0.065 0.000 1.203 169 Y CA -0.388 57.773 58.100 0.101 0.000 1.072 169 Y CB 0.909 39.311 38.460 -0.096 0.000 1.327 169 Y HN 2.029 nan 8.280 nan 0.000 0.456 170 G N 0.623 109.367 108.800 -0.094 0.000 2.474 170 G HA2 0.496 4.456 3.960 0.000 0.000 0.234 170 G HA3 0.496 4.456 3.960 0.000 0.000 0.234 170 G C -2.279 172.174 174.900 -0.744 0.000 1.204 170 G CA -0.249 44.671 45.100 -0.300 0.000 0.939 170 G HN 1.158 nan 8.290 nan 0.000 0.491 171 I N 0.018 120.254 120.570 -0.557 0.000 2.752 171 I HA 0.709 4.879 4.170 0.000 0.000 0.295 171 I C -1.585 174.466 176.117 -0.110 0.000 1.219 171 I CA -0.747 60.317 61.300 -0.393 0.000 1.030 171 I CB 2.351 40.230 38.000 -0.203 0.000 1.259 171 I HN 0.632 nan 8.210 nan 0.000 0.423 172 Q N 6.979 126.798 119.800 0.032 0.000 2.295 172 Q HA 0.391 4.731 4.340 0.000 0.000 0.259 172 Q C -1.019 175.023 176.000 0.071 0.000 0.966 172 Q CA -0.548 55.326 55.803 0.119 0.000 0.763 172 Q CB 1.241 30.126 28.738 0.246 0.000 1.283 172 Q HN 0.681 nan 8.270 nan 0.000 0.445 173 K N 2.713 123.134 120.400 0.035 0.000 3.167 173 K HA -0.249 4.071 4.320 0.000 0.000 0.272 173 K C 0.502 177.107 176.600 0.008 0.000 1.137 173 K CA 0.682 56.982 56.287 0.022 0.000 0.800 173 K CB -1.659 30.861 32.500 0.034 0.000 1.253 173 K HN 1.161 nan 8.250 nan 0.000 0.497 174 G N -0.544 108.250 108.800 -0.009 0.000 2.176 174 G HA2 -0.325 3.635 3.960 0.000 0.000 0.253 174 G HA3 -0.325 3.635 3.960 0.000 0.000 0.253 174 G C -0.316 174.562 174.900 -0.036 0.000 0.979 174 G CA 0.416 45.500 45.100 -0.026 0.000 0.641 174 G HN 0.483 nan 8.290 nan 0.000 0.530 175 N N 0.973 119.663 118.700 -0.017 0.000 2.469 175 N HA 0.467 5.207 4.740 0.000 0.000 0.253 175 N C -0.072 175.402 175.510 -0.059 0.000 0.970 175 N CA -0.620 52.419 53.050 -0.017 0.000 0.940 175 N CB 1.159 39.671 38.487 0.041 0.000 1.128 175 N HN 0.239 nan 8.380 nan 0.000 0.503 176 K N 2.741 123.061 120.400 -0.133 0.000 2.382 176 K HA 0.084 4.404 4.320 0.000 0.000 0.275 176 K C 0.015 176.491 176.600 -0.206 0.000 1.009 176 K CA 0.086 56.217 56.287 -0.260 0.000 0.970 176 K CB 0.270 32.612 32.500 -0.264 0.000 0.934 176 K HN 0.714 nan 8.250 nan 0.000 0.479 177 H N -0.457 118.522 119.070 -0.151 0.000 2.943 177 H HA 0.361 4.917 4.556 0.000 0.000 0.323 177 H C -1.330 173.895 175.328 -0.171 0.000 1.296 177 H CA -1.242 54.746 56.048 -0.100 0.000 1.155 177 H CB 0.894 30.688 29.762 0.053 0.000 1.882 177 H HN 0.528 nan 8.280 nan 0.000 0.553 178 W N 1.006 122.561 121.300 0.426 0.000 2.587 178 W HA 0.511 5.171 4.660 -0.000 0.000 0.324 178 W C -0.394 176.294 176.519 0.283 0.000 1.040 178 W CA -0.883 56.673 57.345 0.351 0.000 1.222 178 W CB 1.628 31.235 29.460 0.245 0.000 1.381 178 W HN 0.310 nan 8.180 nan 0.000 0.483 179 I N 5.896 126.772 120.570 0.511 0.000 2.379 179 I HA 0.148 4.318 4.170 0.000 0.000 0.290 179 I C -0.245 176.079 176.117 0.345 0.000 1.063 179 I CA -0.332 61.150 61.300 0.304 0.000 1.351 179 I CB 0.002 38.129 38.000 0.212 0.000 1.410 179 I HN 0.114 nan 8.210 nan 0.000 0.505 180 I N 6.904 127.664 120.570 0.316 0.000 2.389 180 I HA 0.309 4.479 4.170 0.000 0.000 0.288 180 I C 0.015 176.220 176.117 0.147 0.000 0.999 180 I CA -0.711 60.731 61.300 0.236 0.000 1.129 180 I CB 1.489 39.596 38.000 0.178 0.000 1.288 180 I HN 0.581 nan 8.210 nan 0.000 0.444 181 K N 5.463 125.852 120.400 -0.019 0.000 2.234 181 K HA 0.283 4.603 4.320 0.000 0.000 0.277 181 K C -0.357 176.025 176.600 -0.362 0.000 1.038 181 K CA -0.385 55.633 56.287 -0.448 0.000 0.888 181 K CB 1.091 33.432 32.500 -0.264 0.000 1.091 181 K HN 0.529 nan 8.250 nan 0.000 0.467 182 N N 0.603 119.034 118.700 -0.448 0.000 2.604 182 N HA 0.249 4.989 4.740 0.000 0.000 0.297 182 N C -0.819 174.363 175.510 -0.547 0.000 1.266 182 N CA -0.373 52.336 53.050 -0.568 0.000 0.961 182 N CB 1.450 39.425 38.487 -0.853 0.000 1.166 182 N HN 0.578 nan 8.380 nan 0.000 0.601 183 S N -0.407 114.870 115.700 -0.704 0.000 2.665 183 S HA 0.299 4.769 4.470 0.000 0.000 0.235 183 S C -0.692 173.677 174.600 -0.385 0.000 1.084 183 S CA -0.704 57.134 58.200 -0.603 0.000 1.151 183 S CB -0.511 62.217 63.200 -0.786 0.000 1.151 183 S HN 0.516 nan 8.310 nan 0.000 0.461 184 W N 2.154 123.240 121.300 -0.358 0.000 2.693 184 W HA 0.621 5.282 4.660 0.000 0.000 0.415 184 W C 1.037 177.481 176.519 -0.126 0.000 0.932 184 W CA -0.440 56.730 57.345 -0.291 0.000 2.200 184 W CB -0.244 28.941 29.460 -0.457 0.000 1.188 184 W HN 0.821 nan 8.180 nan 0.000 0.665 185 G N 1.003 109.827 108.800 0.041 0.000 2.781 185 G HA2 -0.300 3.660 3.960 0.000 0.000 0.683 185 G HA3 -0.300 3.660 3.960 0.000 0.000 0.683 185 G C 0.429 175.395 174.900 0.109 0.000 1.390 185 G CA -0.112 45.018 45.100 0.050 0.000 0.850 185 G HN 0.232 nan 8.290 nan 0.000 0.557 186 E N -0.356 119.898 120.200 0.089 0.000 2.511 186 E HA 0.016 4.366 4.350 0.000 0.000 0.196 186 E C 1.740 178.417 176.600 0.128 0.000 1.066 186 E CA 0.561 57.027 56.400 0.111 0.000 0.871 186 E CB -0.098 29.653 29.700 0.086 0.000 0.863 186 E HN 0.408 nan 8.360 nan 0.000 0.520 187 N N -0.188 118.596 118.700 0.140 0.000 2.392 187 N HA -0.042 4.698 4.740 0.000 0.000 0.177 187 N C -0.200 175.400 175.510 0.151 0.000 1.066 187 N CA 0.128 53.248 53.050 0.116 0.000 0.895 187 N CB 0.093 38.635 38.487 0.091 0.000 0.988 187 N HN 0.193 nan 8.380 nan 0.000 0.457 188 W N 1.944 123.279 121.300 0.058 0.000 2.184 188 W HA 0.401 5.061 4.660 -0.000 0.000 0.338 188 W C 1.322 177.891 176.519 0.083 0.000 1.257 188 W CA 0.950 58.346 57.345 0.086 0.000 1.243 188 W CB 0.361 29.938 29.460 0.195 0.000 1.122 188 W HN 0.286 nan 8.180 nan 0.000 0.585 189 G N 3.149 111.197 108.800 -1.253 0.000 2.651 189 G HA2 -0.418 3.542 3.960 0.000 0.000 0.315 189 G HA3 -0.418 3.542 3.960 0.000 0.000 0.315 189 G C 0.056 174.743 174.900 -0.355 0.000 1.258 189 G CA 0.810 45.287 45.100 -1.039 0.000 1.002 189 G HN 0.918 nan 8.290 nan 0.000 0.551 190 N N 1.725 120.373 118.700 -0.086 0.000 3.091 190 N HA 0.298 5.038 4.740 0.000 0.000 0.255 190 N C 0.144 175.739 175.510 0.141 0.000 1.204 190 N CA 0.290 53.353 53.050 0.021 0.000 0.990 190 N CB -0.588 37.956 38.487 0.095 0.000 1.260 190 N HN 0.685 nan 8.380 nan 0.000 0.502 191 K N 1.217 121.684 120.400 0.112 0.000 3.117 191 K HA -0.180 4.140 4.320 0.000 0.000 0.269 191 K C 0.611 177.368 176.600 0.262 0.000 1.098 191 K CA 0.633 57.024 56.287 0.173 0.000 0.785 191 K CB -1.735 30.867 32.500 0.170 0.000 1.242 191 K HN 0.737 nan 8.250 nan 0.000 0.491 192 G N -1.407 107.534 108.800 0.235 0.000 2.179 192 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 192 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 192 G C -0.181 174.726 174.900 0.010 0.000 0.977 192 G CA 0.661 45.875 45.100 0.190 0.000 0.641 192 G HN 0.349 nan 8.290 nan 0.000 0.533 193 Y N -0.891 119.541 120.300 0.221 0.000 2.621 193 Y HA 0.819 5.369 4.550 0.000 0.000 0.334 193 Y C 0.385 176.367 175.900 0.137 0.000 1.074 193 Y CA -0.786 57.418 58.100 0.173 0.000 1.149 193 Y CB 1.956 40.472 38.460 0.092 0.000 1.302 193 Y HN 0.303 nan 8.280 nan 0.000 0.501 194 I N 1.898 122.587 120.570 0.199 0.000 2.710 194 I HA 0.331 4.501 4.170 0.000 0.000 0.290 194 I C -2.047 173.998 176.117 -0.119 0.000 1.318 194 I CA -0.527 60.634 61.300 -0.233 0.000 1.045 194 I CB 1.176 38.813 38.000 -0.604 0.000 1.307 194 I HN 0.455 nan 8.210 nan 0.000 0.424 195 L N 7.782 128.912 121.223 -0.155 0.000 2.260 195 L HA 0.485 4.825 4.340 0.000 0.000 0.289 195 L C -0.309 176.617 176.870 0.093 0.000 1.057 195 L CA -0.177 54.634 54.840 -0.047 0.000 0.811 195 L CB 1.160 43.104 42.059 -0.192 0.000 1.184 195 L HN 0.542 nan 8.230 nan 0.000 0.429 196 M N 2.664 122.424 119.600 0.267 0.000 2.404 196 M HA 0.468 4.948 4.480 0.000 0.000 0.338 196 M C 0.370 176.937 176.300 0.445 0.000 1.150 196 M CA -0.607 54.937 55.300 0.408 0.000 1.016 196 M CB 1.921 34.803 32.600 0.470 0.000 1.672 196 M HN 0.654 nan 8.290 nan 0.000 0.448 197 A N 2.969 126.021 122.820 0.387 0.000 2.580 197 A HA 0.083 4.403 4.320 0.000 0.000 0.244 197 A C -0.009 177.742 177.584 0.279 0.000 1.045 197 A CA 0.527 52.731 52.037 0.278 0.000 0.761 197 A CB -0.086 19.073 19.000 0.265 0.000 0.962 197 A HN 0.889 nan 8.150 nan 0.000 0.512 198 R N 2.490 122.999 120.500 0.015 0.000 2.514 198 R HA 0.414 4.754 4.340 0.000 0.000 0.301 198 R C 0.211 176.456 176.300 -0.092 0.000 0.962 198 R CA -0.149 55.826 56.100 -0.209 0.000 0.882 198 R CB 0.288 30.038 30.300 -0.918 0.000 1.143 198 R HN 0.952 nan 8.270 nan 0.000 0.452 199 N N 2.366 121.084 118.700 0.031 0.000 2.776 199 N HA -0.145 4.595 4.740 0.000 0.000 0.249 199 N C -0.935 174.574 175.510 -0.001 0.000 1.111 199 N CA 0.433 53.487 53.050 0.006 0.000 0.711 199 N CB -0.163 38.277 38.487 -0.078 0.000 1.065 199 N HN 0.529 nan 8.380 nan 0.000 0.556 200 K N 1.060 121.485 120.400 0.042 0.000 3.174 200 K HA 0.190 4.510 4.320 0.000 0.000 0.207 200 K C 0.483 177.130 176.600 0.079 0.000 1.190 200 K CA -0.272 56.005 56.287 -0.017 0.000 1.054 200 K CB -0.127 32.300 32.500 -0.120 0.000 1.154 200 K HN 0.268 nan 8.250 nan 0.000 0.495 201 N N 2.244 120.991 118.700 0.078 0.000 2.783 201 N HA -0.223 4.517 4.740 0.000 0.000 0.247 201 N C -0.524 175.064 175.510 0.129 0.000 1.089 201 N CA 0.794 53.901 53.050 0.095 0.000 0.690 201 N CB -0.993 37.551 38.487 0.095 0.000 0.991 201 N HN 0.600 nan 8.380 nan 0.000 0.552 202 N N -1.449 117.343 118.700 0.154 0.000 2.727 202 N HA -0.196 4.544 4.740 0.000 0.000 0.251 202 N C -0.127 175.489 175.510 0.178 0.000 1.040 202 N CA 1.216 54.367 53.050 0.167 0.000 0.712 202 N CB -1.216 37.340 38.487 0.114 0.000 0.912 202 N HN 0.666 nan 8.380 nan 0.000 0.545 203 A N 0.464 123.427 122.820 0.239 0.000 2.580 203 A HA 0.268 4.588 4.320 0.000 0.000 0.244 203 A C 1.856 179.562 177.584 0.204 0.000 1.045 203 A CA 0.706 52.899 52.037 0.259 0.000 0.761 203 A CB -0.435 18.792 19.000 0.378 0.000 0.962 203 A HN 1.389 nan 8.150 nan 0.000 0.512 204 c N 0.621 119.311 118.600 0.150 0.000 4.320 204 c HA -0.166 4.404 4.570 0.000 0.000 0.281 204 c C 1.755 175.890 174.090 0.074 0.000 1.432 204 c CA 0.853 57.252 56.329 0.118 0.000 1.884 204 c CB -2.275 40.338 42.510 0.173 0.000 1.378 204 c HN 2.893 nan 8.230 nan 0.000 0.771 205 G N -0.447 108.399 108.800 0.076 0.000 2.198 205 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 205 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 205 G C 0.503 175.410 174.900 0.012 0.000 1.025 205 G CA 0.541 45.666 45.100 0.043 0.000 0.769 205 G HN 1.113 nan 8.290 nan 0.000 0.507 206 I N 0.117 120.695 120.570 0.013 0.000 2.300 206 I HA 0.013 4.183 4.170 0.000 0.000 0.252 206 I C 2.386 178.407 176.117 -0.160 0.000 1.119 206 I CA 2.873 64.119 61.300 -0.089 0.000 1.384 206 I CB 0.067 37.982 38.000 -0.142 0.000 1.062 206 I HN 0.621 nan 8.210 nan 0.000 0.426 207 A N -0.721 122.044 122.820 -0.091 0.000 2.500 207 A HA 0.234 4.554 4.320 0.000 0.000 0.267 207 A C 1.439 179.009 177.584 -0.024 0.000 1.290 207 A CA -0.164 51.824 52.037 -0.081 0.000 0.928 207 A CB -0.553 18.424 19.000 -0.039 0.000 1.066 207 A HN 0.380 nan 8.150 nan 0.000 0.516 208 N N -0.499 118.192 118.700 -0.015 0.000 2.463 208 N HA 0.083 4.823 4.740 0.000 0.000 0.181 208 N C -0.184 175.320 175.510 -0.010 0.000 1.078 208 N CA 0.718 53.766 53.050 -0.003 0.000 0.902 208 N CB 0.481 38.970 38.487 0.004 0.000 0.970 208 N HN 0.365 nan 8.380 nan 0.000 0.451 209 L N -0.137 121.078 121.223 -0.013 0.000 2.508 209 L HA 0.414 4.754 4.340 0.000 0.000 0.276 209 L C -1.046 175.827 176.870 0.006 0.000 1.456 209 L CA -0.213 54.622 54.840 -0.008 0.000 0.693 209 L CB 0.275 42.328 42.059 -0.011 0.000 0.965 209 L HN -0.151 nan 8.230 nan 0.000 0.517 210 A N 0.601 123.431 122.820 0.017 0.000 2.303 210 A HA 0.957 5.277 4.320 0.000 0.000 0.317 210 A C -0.109 177.544 177.584 0.114 0.000 1.149 210 A CA 0.302 52.368 52.037 0.048 0.000 0.822 210 A CB 0.987 19.996 19.000 0.015 0.000 1.131 210 A HN 0.641 nan 8.150 nan 0.000 0.493 211 S N 0.000 115.807 115.700 0.178 0.000 2.567 211 S HA 0.802 5.272 4.470 0.000 0.000 0.270 211 S C -0.841 173.942 174.600 0.305 0.000 1.152 211 S CA -0.701 57.621 58.200 0.203 0.000 0.835 211 S CB 0.883 64.195 63.200 0.187 0.000 1.115 211 S HN 1.684 nan 8.310 nan 0.000 0.459 212 F N -1.175 118.837 119.950 0.104 0.000 2.599 212 F HA 0.942 5.469 4.527 -0.000 0.000 0.311 212 F C -3.213 172.359 175.800 -0.379 0.000 1.076 212 F CA -2.498 55.451 58.000 -0.085 0.000 0.937 212 F CB 1.459 40.437 39.000 -0.038 0.000 1.282 212 F HN 0.455 nan 8.300 nan 0.000 0.460 213 P HA 0.277 nan 4.420 nan 0.000 0.284 213 P C -1.533 175.661 177.300 -0.177 0.000 1.258 213 P CA -0.517 62.139 63.100 -0.740 0.000 0.824 213 P CB 1.887 33.007 31.700 -0.967 0.000 1.038 214 K N 2.234 122.547 120.400 -0.145 0.000 2.172 214 K HA 0.568 4.888 4.320 0.000 0.000 0.276 214 K C 0.185 176.770 176.600 -0.025 0.000 1.013 214 K CA -0.371 55.901 56.287 -0.025 0.000 0.913 214 K CB 1.100 33.570 32.500 -0.050 0.000 1.055 214 K HN 0.524 nan 8.250 nan 0.000 0.461 215 M N 0.000 119.601 119.600 0.002 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 215 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411