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 2yyt_1_A DATA FIRST_RESID 6 DATA SEQUENCE PFIVALDFPS KQEVERFLRP FAGTPLFVKV GMELYYQEGP AIVAFLKEQG DATA SEQUENCE HAVFLDLKLH DIPNTVKQAM KGLARVGADL VNVHAAGGRR MMEAAIEGLD DATA SEQUENCE AGTPSGRMRP RCIAVTQLTS TDERMLHEEL WISRPLVETV AHYAALAKES DATA SEQUENCE GLDGVVCSAN EAAFIKERCG ASFLAVTXXX XXXXXXXXXX XXXVTPRKAR DATA SEQUENCE ALGSDYIVIG RSLTRAADPL RTYARLQHEW N 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 176.884 177.300 -0.693 0.000 1.155 6 P CA 0.000 62.603 63.100 -0.827 0.000 0.800 6 P CB 0.000 30.712 31.700 -1.647 0.000 0.726 7 F N 1.528 121.446 119.950 -0.053 0.000 2.436 7 F HA 0.543 5.084 4.527 0.024 0.000 0.340 7 F C 0.536 176.394 175.800 0.097 0.000 1.113 7 F CA -0.802 57.214 58.000 0.027 0.000 1.022 7 F CB 1.617 40.679 39.000 0.102 0.000 1.128 7 F HN -0.221 nan 8.300 nan 0.000 0.466 8 I N 4.189 124.854 120.570 0.159 0.000 2.420 8 I HA 0.251 4.437 4.170 0.025 0.000 0.282 8 I C -0.977 175.138 176.117 -0.002 0.000 1.019 8 I CA -0.808 60.438 61.300 -0.089 0.000 1.130 8 I CB 1.506 39.266 38.000 -0.400 0.000 1.262 8 I HN 0.174 nan 8.210 nan 0.000 0.454 9 V N 5.978 125.895 119.914 0.005 0.000 2.405 9 V HA 0.233 4.368 4.120 0.025 0.000 0.264 9 V C 0.947 177.006 176.094 -0.059 0.000 1.048 9 V CA -0.475 61.812 62.300 -0.022 0.000 0.966 9 V CB 0.909 32.703 31.823 -0.049 0.000 1.015 9 V HN 0.805 nan 8.190 nan 0.000 0.477 10 A N 6.652 129.417 122.820 -0.092 0.000 2.438 10 A HA 0.445 4.780 4.320 0.025 0.000 0.280 10 A C 0.405 177.882 177.584 -0.179 0.000 1.160 10 A CA -0.287 51.671 52.037 -0.132 0.000 0.821 10 A CB -0.258 18.655 19.000 -0.145 0.000 1.101 10 A HN 0.891 nan 8.150 nan 0.000 0.515 11 L N 3.087 124.253 121.223 -0.096 0.000 2.672 11 L HA 0.093 4.448 4.340 0.025 0.000 0.238 11 L C -0.310 176.483 176.870 -0.128 0.000 1.392 11 L CA -0.306 54.527 54.840 -0.012 0.000 1.238 11 L CB -0.539 41.643 42.059 0.205 0.000 1.548 11 L HN 0.530 nan 8.230 nan 0.000 0.423 12 D N 1.556 121.721 120.400 -0.391 0.000 2.597 12 D HA 0.148 4.803 4.640 0.025 0.000 0.228 12 D C -0.283 175.713 176.300 -0.507 0.000 1.120 12 D CA 0.603 54.387 54.000 -0.360 0.000 1.083 12 D CB -0.134 40.473 40.800 -0.320 0.000 1.116 12 D HN 0.052 nan 8.370 nan 0.000 0.487 13 F N 0.993 120.899 119.950 -0.073 0.000 2.522 13 F HA 0.285 4.827 4.527 0.024 0.000 0.324 13 F C -1.066 174.713 175.800 -0.035 0.000 1.077 13 F CA -2.203 55.765 58.000 -0.052 0.000 0.944 13 F CB 1.630 40.612 39.000 -0.031 0.000 1.175 13 F HN -0.074 nan 8.300 nan 0.000 0.468 14 P HA -0.004 nan 4.420 nan 0.000 0.229 14 P C -0.324 177.018 177.300 0.070 0.000 1.160 14 P CA 0.683 63.832 63.100 0.083 0.000 0.777 14 P CB 0.443 32.178 31.700 0.059 0.000 0.814 15 S N -2.147 113.602 115.700 0.083 0.000 2.579 15 S HA 0.375 4.860 4.470 0.025 0.000 0.272 15 S C 0.711 175.308 174.600 -0.004 0.000 1.141 15 S CA -0.875 57.341 58.200 0.026 0.000 0.843 15 S CB 2.410 65.611 63.200 0.002 0.000 1.122 15 S HN -0.205 nan 8.310 nan 0.000 0.468 16 K N 0.423 120.796 120.400 -0.045 0.000 2.097 16 K HA -0.180 4.155 4.320 0.025 0.000 0.206 16 K C 1.763 178.261 176.600 -0.170 0.000 1.049 16 K CA 1.889 58.111 56.287 -0.108 0.000 0.933 16 K CB -0.299 32.116 32.500 -0.143 0.000 0.717 16 K HN 0.677 nan 8.250 nan 0.000 0.442 17 Q N 0.706 120.425 119.800 -0.135 0.000 2.020 17 Q HA -0.166 4.190 4.340 0.025 0.000 0.202 17 Q C 1.823 177.732 176.000 -0.153 0.000 0.982 17 Q CA 2.025 57.745 55.803 -0.137 0.000 0.838 17 Q CB -0.109 28.576 28.738 -0.089 0.000 0.899 17 Q HN 0.387 nan 8.270 nan 0.000 0.423 18 E N 0.013 120.124 120.200 -0.149 0.000 2.160 18 E HA -0.174 4.191 4.350 0.025 0.000 0.195 18 E C 2.005 178.256 176.600 -0.583 0.000 0.991 18 E CA 1.320 57.562 56.400 -0.263 0.000 0.810 18 E CB -0.102 29.524 29.700 -0.123 0.000 0.742 18 E HN 0.142 nan 8.360 nan 0.000 0.466 19 V N 1.381 121.056 119.914 -0.398 0.000 2.307 19 V HA -0.249 3.887 4.120 0.025 0.000 0.245 19 V C 2.393 178.429 176.094 -0.097 0.000 1.045 19 V CA 2.055 64.168 62.300 -0.311 0.000 1.024 19 V CB -0.409 31.425 31.823 0.018 0.000 0.651 19 V HN 0.291 nan 8.190 nan 0.000 0.449 20 E N 0.235 120.382 120.200 -0.089 0.000 2.153 20 E HA -0.269 4.097 4.350 0.025 0.000 0.194 20 E C 2.382 179.001 176.600 0.031 0.000 0.988 20 E CA 1.252 57.675 56.400 0.038 0.000 0.811 20 E CB -0.083 29.511 29.700 -0.178 0.000 0.746 20 E HN 0.488 nan 8.360 nan 0.000 0.466 21 R N -0.352 120.109 120.500 -0.066 0.000 2.066 21 R HA -0.158 4.197 4.340 0.025 0.000 0.232 21 R C 2.290 178.594 176.300 0.007 0.000 1.131 21 R CA 1.525 57.601 56.100 -0.039 0.000 0.955 21 R CB -0.455 29.802 30.300 -0.071 0.000 0.851 21 R HN 0.273 nan 8.270 nan 0.000 0.432 22 F N 1.360 121.192 119.950 -0.195 0.000 2.134 22 F HA -0.106 4.435 4.527 0.024 0.000 0.299 22 F C 1.582 177.455 175.800 0.121 0.000 1.097 22 F CA 1.388 59.350 58.000 -0.063 0.000 1.264 22 F CB -0.245 38.644 39.000 -0.185 0.000 1.001 22 F HN -0.001 nan 8.300 nan 0.000 0.479 23 L N -0.174 120.920 121.223 -0.215 0.000 2.465 23 L HA -0.058 4.297 4.340 0.025 0.000 0.224 23 L C 2.538 179.414 176.870 0.011 0.000 1.145 23 L CA 0.499 55.231 54.840 -0.180 0.000 0.834 23 L CB -0.682 41.409 42.059 0.053 0.000 0.944 23 L HN 0.120 nan 8.230 nan 0.000 0.451 24 R N 0.990 121.490 120.500 0.001 0.000 2.115 24 R HA -0.191 4.165 4.340 0.025 0.000 0.239 24 R C -0.355 175.914 176.300 -0.052 0.000 1.133 24 R CA 2.331 58.434 56.100 0.004 0.000 0.935 24 R CB -1.222 29.076 30.300 -0.003 0.000 0.853 24 R HN 0.279 nan 8.270 nan 0.000 0.433 25 P HA -0.149 nan 4.420 nan 0.000 0.225 25 P C 0.421 177.485 177.300 -0.393 0.000 1.148 25 P CA 1.322 64.252 63.100 -0.282 0.000 0.779 25 P CB -0.035 31.436 31.700 -0.383 0.000 0.780 26 F N -0.123 119.730 119.950 -0.162 0.000 2.732 26 F HA 0.331 4.873 4.527 0.026 0.000 0.303 26 F C 2.333 178.126 175.800 -0.011 0.000 1.110 26 F CA -0.003 57.928 58.000 -0.113 0.000 1.355 26 F CB -0.750 38.118 39.000 -0.220 0.000 1.081 26 F HN -0.083 nan 8.300 nan 0.000 0.565 27 A N 0.204 123.064 122.820 0.067 0.000 2.076 27 A HA -0.090 4.245 4.320 0.025 0.000 0.220 27 A C 2.418 179.992 177.584 -0.017 0.000 1.160 27 A CA 1.884 53.926 52.037 0.008 0.000 0.653 27 A CB -1.014 17.975 19.000 -0.019 0.000 0.801 27 A HN 0.418 nan 8.150 nan 0.000 0.455 28 G N -2.507 106.289 108.800 -0.005 0.000 3.192 28 G HA2 0.344 4.319 3.960 0.025 0.000 0.239 28 G HA3 0.344 4.319 3.960 0.025 0.000 0.239 28 G C 0.227 175.146 174.900 0.031 0.000 1.084 28 G CA 0.638 45.734 45.100 -0.008 0.000 0.784 28 G HN 0.305 nan 8.290 nan 0.000 0.540 29 T N 3.128 117.738 114.554 0.093 0.000 2.977 29 T HA 0.429 4.794 4.350 0.025 0.000 0.346 29 T C -2.797 172.051 174.700 0.247 0.000 1.140 29 T CA -1.167 61.036 62.100 0.172 0.000 1.040 29 T CB 2.210 71.200 68.868 0.204 0.000 1.046 29 T HN -0.108 nan 8.240 nan 0.000 0.494 30 P HA 0.242 nan 4.420 nan 0.000 0.266 30 P C -0.633 176.784 177.300 0.196 0.000 1.195 30 P CA -0.089 63.134 63.100 0.205 0.000 0.768 30 P CB 0.595 32.350 31.700 0.092 0.000 0.838 31 L N 1.983 123.342 121.223 0.228 0.000 2.327 31 L HA 0.523 4.879 4.340 0.025 0.000 0.258 31 L C -0.418 176.535 176.870 0.140 0.000 1.024 31 L CA -0.945 53.892 54.840 -0.004 0.000 0.825 31 L CB 1.889 43.684 42.059 -0.440 0.000 1.386 31 L HN 0.304 nan 8.230 nan 0.000 0.417 32 F N 3.256 123.200 119.950 -0.010 0.000 2.361 32 F HA 0.544 5.085 4.527 0.024 0.000 0.364 32 F C -0.182 175.609 175.800 -0.015 0.000 1.117 32 F CA -0.985 57.021 58.000 0.010 0.000 1.071 32 F CB 1.247 40.260 39.000 0.023 0.000 1.188 32 F HN 0.216 nan 8.300 nan 0.000 0.464 33 V N 3.301 123.388 119.914 0.287 0.000 2.769 33 V HA 0.566 4.702 4.120 0.025 0.000 0.312 33 V C -1.103 175.025 176.094 0.058 0.000 1.058 33 V CA -0.978 61.368 62.300 0.077 0.000 0.952 33 V CB 1.870 33.709 31.823 0.025 0.000 1.019 33 V HN 0.771 nan 8.190 nan 0.000 0.445 34 K N 2.381 122.764 120.400 -0.029 0.000 2.206 34 K HA 0.738 5.073 4.320 0.025 0.000 0.264 34 K C -1.574 174.944 176.600 -0.135 0.000 0.967 34 K CA -0.658 55.555 56.287 -0.124 0.000 0.844 34 K CB 1.995 34.383 32.500 -0.186 0.000 1.099 34 K HN 0.710 nan 8.250 nan 0.000 0.441 35 V N 3.960 123.759 119.914 -0.192 0.000 2.334 35 V HA 0.392 4.527 4.120 0.025 0.000 0.281 35 V C 0.613 176.566 176.094 -0.234 0.000 1.016 35 V CA -0.686 61.540 62.300 -0.123 0.000 0.832 35 V CB 1.168 32.973 31.823 -0.029 0.000 0.999 35 V HN 0.979 nan 8.190 nan 0.000 0.439 36 G N 3.741 112.423 108.800 -0.197 0.000 2.580 36 G HA2 0.383 4.358 3.960 0.025 0.000 0.278 36 G HA3 0.383 4.358 3.960 0.025 0.000 0.278 36 G C 0.952 175.703 174.900 -0.249 0.000 1.212 36 G CA -0.412 44.541 45.100 -0.246 0.000 0.939 36 G HN 0.837 nan 8.290 nan 0.000 0.513 37 M N -1.185 118.201 119.600 -0.356 0.000 2.374 37 M HA 0.110 4.606 4.480 0.025 0.000 0.264 37 M C 1.814 177.765 176.300 -0.581 0.000 1.067 37 M CA 1.753 56.635 55.300 -0.696 0.000 1.103 37 M CB -0.201 31.898 32.600 -0.835 0.000 1.402 37 M HN 0.633 nan 8.290 nan 0.000 0.444 38 E N 1.133 121.182 120.200 -0.252 0.000 2.072 38 E HA -0.180 4.185 4.350 0.025 0.000 0.191 38 E C 1.999 178.575 176.600 -0.040 0.000 0.985 38 E CA 1.195 57.533 56.400 -0.102 0.000 0.801 38 E CB 0.008 29.671 29.700 -0.063 0.000 0.750 38 E HN 0.556 nan 8.360 nan 0.000 0.452 39 L N 0.118 121.319 121.223 -0.037 0.000 2.068 39 L HA -0.115 4.240 4.340 0.025 0.000 0.204 39 L C 2.251 179.159 176.870 0.062 0.000 1.076 39 L CA 1.619 56.475 54.840 0.026 0.000 0.753 39 L CB -0.864 41.224 42.059 0.049 0.000 0.910 39 L HN 0.182 nan 8.230 nan 0.000 0.439 40 Y N -1.125 119.133 120.300 -0.070 0.000 2.274 40 Y HA -0.275 4.284 4.550 0.014 0.000 0.290 40 Y C 2.011 178.019 175.900 0.179 0.000 1.145 40 Y CA 1.651 59.758 58.100 0.011 0.000 1.203 40 Y CB -0.270 38.164 38.460 -0.043 0.000 0.984 40 Y HN 0.279 nan 8.280 nan 0.000 0.533 41 Y N -0.088 120.209 120.300 -0.006 0.000 2.561 41 Y HA -0.061 4.501 4.550 0.021 0.000 0.291 41 Y C 1.927 177.768 175.900 -0.097 0.000 1.141 41 Y CA 0.631 58.691 58.100 -0.066 0.000 1.303 41 Y CB -0.566 37.900 38.460 0.009 0.000 1.015 41 Y HN 0.379 nan 8.280 nan 0.000 0.547 42 Q N -1.165 118.673 119.800 0.062 0.000 2.316 42 Q HA 0.026 4.381 4.340 0.025 0.000 0.235 42 Q C 1.140 177.116 176.000 -0.039 0.000 0.863 42 Q CA 0.271 56.080 55.803 0.010 0.000 0.939 42 Q CB 0.653 29.405 28.738 0.023 0.000 1.108 42 Q HN 0.255 nan 8.270 nan 0.000 0.522 43 E N -0.152 120.004 120.200 -0.074 0.000 2.465 43 E HA 0.161 4.526 4.350 0.025 0.000 0.209 43 E C 0.840 177.339 176.600 -0.169 0.000 0.951 43 E CA 0.661 57.010 56.400 -0.086 0.000 0.997 43 E CB 0.998 30.680 29.700 -0.030 0.000 1.025 43 E HN 0.310 nan 8.360 nan 0.000 0.500 44 G N 2.695 111.269 108.800 -0.377 0.000 2.749 44 G HA2 -0.240 3.735 3.960 0.025 0.000 0.242 44 G HA3 -0.240 3.735 3.960 0.025 0.000 0.242 44 G C -1.738 172.908 174.900 -0.423 0.000 1.364 44 G CA 0.013 44.789 45.100 -0.539 0.000 0.888 44 G HN 0.036 nan 8.290 nan 0.000 0.566 45 P HA -0.061 nan 4.420 nan 0.000 0.226 45 P C 1.778 179.169 177.300 0.152 0.000 1.146 45 P CA 2.293 65.510 63.100 0.194 0.000 0.773 45 P CB -0.280 31.527 31.700 0.180 0.000 0.772 46 A N 0.226 123.088 122.820 0.070 0.000 1.933 46 A HA -0.174 4.162 4.320 0.025 0.000 0.218 46 A C 2.151 179.822 177.584 0.144 0.000 1.175 46 A CA 1.297 53.386 52.037 0.086 0.000 0.628 46 A CB -1.496 17.525 19.000 0.036 0.000 0.814 46 A HN 0.163 nan 8.150 nan 0.000 0.444 47 I N -0.199 120.457 120.570 0.143 0.000 2.361 47 I HA -0.160 4.025 4.170 0.025 0.000 0.251 47 I C 2.196 178.483 176.117 0.283 0.000 1.133 47 I CA 1.238 62.663 61.300 0.208 0.000 1.413 47 I CB -0.161 37.946 38.000 0.177 0.000 1.073 47 I HN 0.109 nan 8.210 nan 0.000 0.424 48 V N 0.871 120.940 119.914 0.259 0.000 2.358 48 V HA -0.218 3.917 4.120 0.025 0.000 0.246 48 V C 2.725 178.921 176.094 0.169 0.000 1.047 48 V CA 1.585 64.013 62.300 0.213 0.000 1.035 48 V CB -1.421 30.520 31.823 0.197 0.000 0.658 48 V HN 0.539 nan 8.190 nan 0.000 0.452 49 A N -0.010 122.910 122.820 0.166 0.000 1.883 49 A HA -0.279 4.057 4.320 0.025 0.000 0.217 49 A C 2.122 179.784 177.584 0.131 0.000 1.186 49 A CA 2.239 54.351 52.037 0.124 0.000 0.624 49 A CB -0.794 18.277 19.000 0.117 0.000 0.822 49 A HN 0.528 nan 8.150 nan 0.000 0.444 50 F N 0.777 120.760 119.950 0.055 0.000 2.043 50 F HA -0.206 4.334 4.527 0.021 0.000 0.297 50 F C 1.955 177.791 175.800 0.060 0.000 1.121 50 F CA 2.002 60.032 58.000 0.049 0.000 1.199 50 F CB -0.532 38.500 39.000 0.054 0.000 0.968 50 F HN 0.154 nan 8.300 nan 0.000 0.478 51 L N 0.122 121.348 121.223 0.004 0.000 2.042 51 L HA -0.261 4.094 4.340 0.025 0.000 0.210 51 L C 2.568 179.376 176.870 -0.103 0.000 1.076 51 L CA 1.362 56.181 54.840 -0.034 0.000 0.749 51 L CB -0.808 41.357 42.059 0.176 0.000 0.893 51 L HN 0.094 nan 8.230 nan 0.000 0.432 52 K N 0.248 120.620 120.400 -0.047 0.000 2.057 52 K HA -0.152 4.184 4.320 0.025 0.000 0.206 52 K C 1.919 178.437 176.600 -0.137 0.000 1.050 52 K CA 1.223 57.474 56.287 -0.061 0.000 0.935 52 K CB -0.292 32.204 32.500 -0.007 0.000 0.715 52 K HN 0.414 nan 8.250 nan 0.000 0.439 53 E N 0.770 120.874 120.200 -0.160 0.000 2.077 53 E HA -0.164 4.201 4.350 0.025 0.000 0.193 53 E C 1.972 178.405 176.600 -0.277 0.000 0.989 53 E CA 0.794 57.090 56.400 -0.175 0.000 0.800 53 E CB 0.108 29.729 29.700 -0.131 0.000 0.746 53 E HN 0.193 nan 8.360 nan 0.000 0.452 54 Q N -0.831 118.696 119.800 -0.455 0.000 2.364 54 Q HA -0.079 4.276 4.340 0.025 0.000 0.209 54 Q C 1.272 176.899 176.000 -0.621 0.000 0.977 54 Q CA 1.194 56.653 55.803 -0.573 0.000 0.885 54 Q CB 0.453 28.740 28.738 -0.751 0.000 0.941 54 Q HN 0.484 nan 8.270 nan 0.000 0.464 55 G N 0.727 109.250 108.800 -0.461 0.000 2.131 55 G HA2 -0.175 3.801 3.960 0.025 0.000 0.223 55 G HA3 -0.175 3.801 3.960 0.025 0.000 0.223 55 G C -0.153 174.573 174.900 -0.291 0.000 0.990 55 G CA -0.115 44.788 45.100 -0.328 0.000 0.671 55 G HN 0.342 nan 8.290 nan 0.000 0.521 56 H N 0.163 119.185 119.070 -0.080 0.000 2.483 56 H HA 0.734 5.305 4.556 0.025 0.000 0.338 56 H C 0.703 176.014 175.328 -0.028 0.000 1.152 56 H CA 0.161 56.182 56.048 -0.046 0.000 1.264 56 H CB 1.568 31.308 29.762 -0.037 0.000 1.510 56 H HN 0.524 nan 8.280 nan 0.000 0.530 57 A N 1.757 124.642 122.820 0.108 0.000 2.302 57 A HA 0.500 4.835 4.320 0.025 0.000 0.285 57 A C -0.262 177.456 177.584 0.225 0.000 1.105 57 A CA -0.512 51.526 52.037 0.001 0.000 0.816 57 A CB 0.554 19.324 19.000 -0.384 0.000 1.067 57 A HN 0.396 nan 8.150 nan 0.000 0.489 58 V N 2.286 122.336 119.914 0.228 0.000 2.487 58 V HA 0.386 4.521 4.120 0.025 0.000 0.298 58 V C -1.095 175.225 176.094 0.377 0.000 1.028 58 V CA -0.369 62.103 62.300 0.287 0.000 0.860 58 V CB 1.445 33.366 31.823 0.162 0.000 0.991 58 V HN 0.768 nan 8.190 nan 0.000 0.427 59 F N 6.390 126.406 119.950 0.110 0.000 2.334 59 F HA 0.554 5.093 4.527 0.021 0.000 0.367 59 F C -0.431 175.316 175.800 -0.088 0.000 1.115 59 F CA -1.641 56.339 58.000 -0.034 0.000 1.116 59 F CB 0.769 39.600 39.000 -0.282 0.000 1.230 59 F HN 0.316 nan 8.300 nan 0.000 0.484 60 L N 6.083 127.314 121.223 0.013 0.000 2.312 60 L HA 0.150 4.506 4.340 0.025 0.000 0.287 60 L C -0.226 176.357 176.870 -0.478 0.000 1.091 60 L CA -0.296 54.375 54.840 -0.281 0.000 0.846 60 L CB 0.328 42.235 42.059 -0.253 0.000 1.219 60 L HN 0.498 nan 8.230 nan 0.000 0.439 61 D N 4.713 124.638 120.400 -0.792 0.000 2.524 61 D HA 0.214 4.869 4.640 0.025 0.000 0.222 61 D C 0.568 176.629 176.300 -0.398 0.000 1.142 61 D CA -0.098 53.427 54.000 -0.792 0.000 0.973 61 D CB 0.560 40.721 40.800 -1.065 0.000 1.025 61 D HN 0.400 nan 8.370 nan 0.000 0.519 62 L N 1.932 123.009 121.223 -0.244 0.000 2.731 62 L HA 0.234 4.589 4.340 0.025 0.000 0.240 62 L C 0.714 177.572 176.870 -0.021 0.000 1.120 62 L CA -0.396 54.367 54.840 -0.128 0.000 0.913 62 L CB -0.123 41.904 42.059 -0.054 0.000 1.213 62 L HN 0.213 nan 8.230 nan 0.000 0.515 63 K N 1.552 121.919 120.400 -0.055 0.000 3.490 63 K HA -0.189 4.146 4.320 0.025 0.000 0.273 63 K C -0.595 176.082 176.600 0.129 0.000 0.916 63 K CA 0.084 56.340 56.287 -0.053 0.000 0.718 63 K CB -1.487 30.935 32.500 -0.130 0.000 1.477 63 K HN 0.074 nan 8.250 nan 0.000 0.452 64 L N 1.205 122.498 121.223 0.116 0.000 2.490 64 L HA 0.066 4.421 4.340 0.025 0.000 0.274 64 L C 0.770 177.801 176.870 0.268 0.000 1.201 64 L CA 1.045 55.991 54.840 0.175 0.000 0.869 64 L CB 0.180 42.310 42.059 0.117 0.000 1.123 64 L HN 0.313 nan 8.230 nan 0.000 0.484 65 H N 2.727 121.889 119.070 0.153 0.000 3.162 65 H HA 0.341 4.912 4.556 0.024 0.000 0.309 65 H C -1.498 173.872 175.328 0.070 0.000 1.156 65 H CA -0.415 55.712 56.048 0.131 0.000 1.586 65 H CB 0.691 30.538 29.762 0.143 0.000 1.740 65 H HN 0.700 nan 8.280 nan 0.000 0.525 66 D N 3.110 123.639 120.400 0.215 0.000 2.768 66 D HA 0.125 4.780 4.640 0.025 0.000 0.327 66 D C 0.034 176.385 176.300 0.085 0.000 1.302 66 D CA -0.525 53.523 54.000 0.081 0.000 0.897 66 D CB 1.985 42.823 40.800 0.063 0.000 1.420 66 D HN 0.556 nan 8.370 nan 0.000 0.494 67 I N -1.251 119.345 120.570 0.044 0.000 2.892 67 I HA 0.186 4.372 4.170 0.025 0.000 0.287 67 I C -1.661 174.484 176.117 0.047 0.000 1.205 67 I CA -1.070 60.255 61.300 0.041 0.000 1.409 67 I CB 0.217 38.230 38.000 0.023 0.000 1.367 67 I HN 0.156 nan 8.210 nan 0.000 0.597 68 P HA -0.259 nan 4.420 nan 0.000 0.216 68 P C 1.346 178.665 177.300 0.033 0.000 1.167 68 P CA 1.916 65.038 63.100 0.036 0.000 0.914 68 P CB -0.163 31.554 31.700 0.028 0.000 0.793 69 N N -1.378 117.338 118.700 0.027 0.000 2.149 69 N HA -0.136 4.619 4.740 0.025 0.000 0.188 69 N C 1.417 176.944 175.510 0.027 0.000 1.019 69 N CA 1.903 54.968 53.050 0.024 0.000 0.857 69 N CB -0.387 38.112 38.487 0.019 0.000 0.997 69 N HN 0.103 nan 8.380 nan 0.000 0.426 70 T N 0.530 115.102 114.554 0.030 0.000 2.777 70 T HA -0.042 4.323 4.350 0.025 0.000 0.266 70 T C 2.054 176.779 174.700 0.042 0.000 1.040 70 T CA 0.956 63.075 62.100 0.033 0.000 1.141 70 T CB -0.169 68.717 68.868 0.031 0.000 0.868 70 T HN 0.047 nan 8.240 nan 0.000 0.444 71 V N 1.577 121.521 119.914 0.050 0.000 2.427 71 V HA -0.133 4.002 4.120 0.025 0.000 0.248 71 V C 2.488 178.609 176.094 0.045 0.000 1.051 71 V CA 1.506 63.840 62.300 0.057 0.000 1.048 71 V CB -0.528 31.335 31.823 0.066 0.000 0.666 71 V HN 0.442 nan 8.190 nan 0.000 0.456 72 K N -0.222 120.201 120.400 0.038 0.000 2.026 72 K HA -0.230 4.105 4.320 0.025 0.000 0.208 72 K C 2.295 178.914 176.600 0.031 0.000 1.048 72 K CA 1.548 57.853 56.287 0.031 0.000 0.929 72 K CB -0.105 32.411 32.500 0.026 0.000 0.713 72 K HN 0.350 nan 8.250 nan 0.000 0.439 73 Q N -0.058 119.760 119.800 0.031 0.000 2.167 73 Q HA -0.083 4.272 4.340 0.025 0.000 0.202 73 Q C 2.037 178.058 176.000 0.036 0.000 0.970 73 Q CA 1.491 57.312 55.803 0.030 0.000 0.855 73 Q CB -0.281 28.473 28.738 0.027 0.000 0.911 73 Q HN 0.444 nan 8.270 nan 0.000 0.438 74 A N 0.298 123.144 122.820 0.042 0.000 1.929 74 A HA -0.093 4.242 4.320 0.025 0.000 0.216 74 A C 2.045 179.657 177.584 0.047 0.000 1.176 74 A CA 1.069 53.137 52.037 0.051 0.000 0.628 74 A CB -0.212 18.824 19.000 0.060 0.000 0.816 74 A HN 0.174 nan 8.150 nan 0.000 0.444 75 M N -0.266 119.358 119.600 0.041 0.000 2.200 75 M HA -0.053 4.442 4.480 0.025 0.000 0.265 75 M C 2.043 178.362 176.300 0.031 0.000 1.066 75 M CA 1.741 57.062 55.300 0.034 0.000 1.127 75 M CB -1.045 31.575 32.600 0.032 0.000 1.379 75 M HN 0.597 nan 8.290 nan 0.000 0.420 76 K N 0.006 120.424 120.400 0.031 0.000 2.103 76 K HA -0.122 4.213 4.320 0.025 0.000 0.207 76 K C 1.928 178.547 176.600 0.033 0.000 1.048 76 K CA 1.727 58.031 56.287 0.028 0.000 0.930 76 K CB -0.355 32.161 32.500 0.026 0.000 0.716 76 K HN 0.342 nan 8.250 nan 0.000 0.444 77 G N 1.038 109.862 108.800 0.040 0.000 2.403 77 G HA2 -0.158 3.818 3.960 0.025 0.000 0.216 77 G HA3 -0.158 3.818 3.960 0.025 0.000 0.216 77 G C 1.443 176.376 174.900 0.054 0.000 1.154 77 G CA 0.451 45.580 45.100 0.049 0.000 0.784 77 G HN 0.219 nan 8.290 nan 0.000 0.538 78 L N 0.574 121.823 121.223 0.044 0.000 2.275 78 L HA 0.026 4.381 4.340 0.025 0.000 0.215 78 L C 3.245 180.132 176.870 0.027 0.000 1.119 78 L CA 0.705 55.562 54.840 0.028 0.000 0.790 78 L CB -0.263 41.796 42.059 -0.001 0.000 0.919 78 L HN 0.331 nan 8.230 nan 0.000 0.443 79 A N 0.055 122.893 122.820 0.029 0.000 1.898 79 A HA -0.178 4.157 4.320 0.025 0.000 0.214 79 A C 2.432 180.034 177.584 0.029 0.000 1.183 79 A CA 1.037 53.089 52.037 0.026 0.000 0.622 79 A CB -0.406 18.607 19.000 0.022 0.000 0.824 79 A HN 0.274 nan 8.150 nan 0.000 0.444 80 R N -0.262 120.259 120.500 0.034 0.000 2.148 80 R HA -0.061 4.295 4.340 0.025 0.000 0.227 80 R C 1.601 177.928 176.300 0.046 0.000 1.103 80 R CA 1.373 57.495 56.100 0.036 0.000 0.983 80 R CB -0.226 30.096 30.300 0.038 0.000 0.874 80 R HN 0.321 nan 8.270 nan 0.000 0.451 81 V N -0.331 119.618 119.914 0.058 0.000 2.809 81 V HA -0.002 4.133 4.120 0.025 0.000 0.256 81 V C 1.287 177.421 176.094 0.067 0.000 1.080 81 V CA 1.486 63.834 62.300 0.079 0.000 1.102 81 V CB 0.082 31.970 31.823 0.108 0.000 0.705 81 V HN 0.721 nan 8.190 nan 0.000 0.475 82 G N -0.373 108.455 108.800 0.047 0.000 2.145 82 G HA2 -0.033 3.942 3.960 0.025 0.000 0.176 82 G HA3 -0.033 3.942 3.960 0.025 0.000 0.176 82 G C 0.081 175.006 174.900 0.041 0.000 1.013 82 G CA -0.088 45.036 45.100 0.039 0.000 0.689 82 G HN 0.958 nan 8.290 nan 0.000 0.506 83 A N -0.020 122.823 122.820 0.038 0.000 2.401 83 A HA 0.614 4.949 4.320 0.025 0.000 0.259 83 A C 1.002 178.617 177.584 0.053 0.000 1.103 83 A CA 0.469 52.536 52.037 0.050 0.000 0.789 83 A CB 0.419 19.437 19.000 0.030 0.000 1.035 83 A HN 0.196 nan 8.150 nan 0.000 0.491 84 D N 0.317 120.765 120.400 0.080 0.000 2.366 84 D HA 0.167 4.822 4.640 0.025 0.000 0.205 84 D C -0.371 175.968 176.300 0.064 0.000 1.022 84 D CA 0.702 54.724 54.000 0.037 0.000 0.868 84 D CB 0.529 41.307 40.800 -0.036 0.000 0.953 84 D HN 0.337 nan 8.370 nan 0.000 0.514 85 L N 0.921 122.229 121.223 0.141 0.000 2.565 85 L HA 0.315 4.670 4.340 0.025 0.000 0.261 85 L C -1.164 175.848 176.870 0.236 0.000 0.932 85 L CA -0.916 53.969 54.840 0.075 0.000 0.878 85 L CB 1.957 43.957 42.059 -0.097 0.000 1.333 85 L HN -0.163 nan 8.230 nan 0.000 0.409 86 V N 1.656 121.660 119.914 0.149 0.000 3.141 86 V HA 0.894 5.029 4.120 0.025 0.000 0.312 86 V C -1.099 175.110 176.094 0.193 0.000 1.157 86 V CA -0.376 62.049 62.300 0.209 0.000 1.041 86 V CB 2.163 34.035 31.823 0.081 0.000 1.071 86 V HN 1.094 nan 8.190 nan 0.000 0.441 87 N N 0.274 119.080 118.700 0.176 0.000 2.647 87 N HA 0.843 5.598 4.740 0.025 0.000 0.266 87 N C -0.833 174.690 175.510 0.022 0.000 1.373 87 N CA -0.136 52.972 53.050 0.096 0.000 0.807 87 N CB 1.860 40.446 38.487 0.166 0.000 1.513 87 N HN 1.732 nan 8.380 nan 0.000 0.505 88 V N -4.592 115.310 119.914 -0.021 0.000 3.206 88 V HA 0.584 4.719 4.120 0.025 0.000 0.305 88 V C -1.015 175.014 176.094 -0.108 0.000 1.257 88 V CA -0.911 61.372 62.300 -0.029 0.000 1.057 88 V CB 1.785 33.617 31.823 0.015 0.000 1.075 88 V HN 0.801 nan 8.190 nan 0.000 0.443 89 H N 1.108 120.139 119.070 -0.065 0.000 2.527 89 H HA 0.584 5.155 4.556 0.025 0.000 0.321 89 H C 1.105 176.329 175.328 -0.174 0.000 1.087 89 H CA 0.446 56.412 56.048 -0.136 0.000 1.337 89 H CB 2.179 31.730 29.762 -0.353 0.000 1.440 89 H HN 1.028 nan 8.280 nan 0.000 0.490 90 A N 3.642 126.476 122.820 0.023 0.000 2.067 90 A HA -0.095 4.240 4.320 0.025 0.000 0.219 90 A C 2.292 179.702 177.584 -0.290 0.000 1.158 90 A CA 1.276 53.249 52.037 -0.105 0.000 0.661 90 A CB -0.376 18.594 19.000 -0.050 0.000 0.801 90 A HN 0.774 nan 8.150 nan 0.000 0.452 91 A N -0.439 122.256 122.820 -0.209 0.000 2.186 91 A HA 0.117 4.452 4.320 0.025 0.000 0.219 91 A C 2.136 179.595 177.584 -0.208 0.000 1.159 91 A CA 1.537 53.441 52.037 -0.223 0.000 0.680 91 A CB -1.007 17.958 19.000 -0.058 0.000 0.787 91 A HN 0.705 nan 8.150 nan 0.000 0.467 92 G N -1.187 107.447 108.800 -0.277 0.000 2.534 92 G HA2 0.405 4.380 3.960 0.025 0.000 0.217 92 G HA3 0.405 4.380 3.960 0.025 0.000 0.217 92 G C 0.937 175.833 174.900 -0.007 0.000 1.128 92 G CA 0.645 45.721 45.100 -0.039 0.000 0.784 92 G HN 1.706 nan 8.290 nan 0.000 0.542 93 G N -1.036 107.712 108.800 -0.086 0.000 2.663 93 G HA2 -0.160 3.815 3.960 0.025 0.000 0.686 93 G HA3 -0.160 3.815 3.960 0.025 0.000 0.686 93 G C 0.410 175.275 174.900 -0.059 0.000 1.246 93 G CA 0.232 45.290 45.100 -0.070 0.000 0.795 93 G HN 0.366 nan 8.290 nan 0.000 0.627 94 R N 0.075 120.539 120.500 -0.059 0.000 2.091 94 R HA -0.089 4.266 4.340 0.025 0.000 0.238 94 R C 2.692 178.981 176.300 -0.019 0.000 1.136 94 R CA 1.797 57.870 56.100 -0.045 0.000 0.959 94 R CB -0.206 30.067 30.300 -0.045 0.000 0.856 94 R HN 0.435 nan 8.270 nan 0.000 0.437 95 R N 0.832 121.326 120.500 -0.010 0.000 2.083 95 R HA -0.149 4.206 4.340 0.025 0.000 0.237 95 R C 2.118 178.424 176.300 0.010 0.000 1.137 95 R CA 1.890 57.991 56.100 0.002 0.000 0.951 95 R CB -0.722 29.582 30.300 0.007 0.000 0.851 95 R HN 0.380 nan 8.270 nan 0.000 0.434 96 M N -0.535 119.074 119.600 0.015 0.000 2.117 96 M HA -0.168 4.327 4.480 0.025 0.000 0.262 96 M C 2.020 178.334 176.300 0.023 0.000 1.065 96 M CA 1.574 56.892 55.300 0.029 0.000 1.114 96 M CB -0.040 32.590 32.600 0.049 0.000 1.361 96 M HN 0.118 nan 8.290 nan 0.000 0.408 97 M N -0.329 119.276 119.600 0.009 0.000 2.175 97 M HA -0.196 4.299 4.480 0.025 0.000 0.264 97 M C 1.698 178.006 176.300 0.013 0.000 1.063 97 M CA 1.632 56.938 55.300 0.009 0.000 1.119 97 M CB -0.450 32.148 32.600 -0.003 0.000 1.377 97 M HN 0.303 nan 8.290 nan 0.000 0.415 98 E N 0.431 120.636 120.200 0.009 0.000 2.106 98 E HA -0.119 4.246 4.350 0.025 0.000 0.192 98 E C 2.072 178.680 176.600 0.014 0.000 0.984 98 E CA 1.123 57.529 56.400 0.010 0.000 0.806 98 E CB -0.120 29.583 29.700 0.005 0.000 0.750 98 E HN 0.489 nan 8.360 nan 0.000 0.458 99 A N 1.539 124.369 122.820 0.017 0.000 1.969 99 A HA -0.058 4.277 4.320 0.025 0.000 0.218 99 A C 2.383 179.981 177.584 0.023 0.000 1.169 99 A CA 1.449 53.498 52.037 0.020 0.000 0.635 99 A CB -0.480 18.534 19.000 0.023 0.000 0.810 99 A HN 0.279 nan 8.150 nan 0.000 0.445 100 A N 0.122 122.958 122.820 0.026 0.000 1.902 100 A HA -0.066 4.270 4.320 0.025 0.000 0.217 100 A C 1.953 179.552 177.584 0.024 0.000 1.181 100 A CA 1.599 53.653 52.037 0.028 0.000 0.623 100 A CB -0.456 18.562 19.000 0.030 0.000 0.818 100 A HN 0.401 nan 8.150 nan 0.000 0.443 101 I N 0.354 120.937 120.570 0.021 0.000 2.315 101 I HA -0.202 3.983 4.170 0.025 0.000 0.248 101 I C 2.274 178.401 176.117 0.017 0.000 1.117 101 I CA 1.391 62.703 61.300 0.019 0.000 1.404 101 I CB -1.656 36.356 38.000 0.019 0.000 1.071 101 I HN 0.492 nan 8.210 nan 0.000 0.419 102 E N 0.874 121.084 120.200 0.017 0.000 2.031 102 E HA -0.152 4.213 4.350 0.025 0.000 0.193 102 E C 2.343 178.953 176.600 0.017 0.000 0.994 102 E CA 1.271 57.680 56.400 0.016 0.000 0.800 102 E CB -0.492 29.217 29.700 0.015 0.000 0.752 102 E HN 0.528 nan 8.360 nan 0.000 0.447 103 G N 1.679 110.491 108.800 0.020 0.000 2.469 103 G HA2 -0.262 3.714 3.960 0.025 0.000 0.219 103 G HA3 -0.262 3.714 3.960 0.025 0.000 0.219 103 G C 1.622 176.535 174.900 0.021 0.000 1.150 103 G CA 0.712 45.825 45.100 0.022 0.000 0.763 103 G HN 0.069 nan 8.290 nan 0.000 0.561 104 L N 0.249 121.484 121.223 0.020 0.000 2.046 104 L HA -0.055 4.300 4.340 0.025 0.000 0.208 104 L C 2.526 179.406 176.870 0.015 0.000 1.077 104 L CA 1.201 56.051 54.840 0.018 0.000 0.747 104 L CB -0.352 41.718 42.059 0.017 0.000 0.896 104 L HN 0.102 nan 8.230 nan 0.000 0.432 105 D N 0.193 120.602 120.400 0.014 0.000 2.117 105 D HA -0.117 4.538 4.640 0.025 0.000 0.198 105 D C 2.230 178.537 176.300 0.012 0.000 0.982 105 D CA 1.452 55.459 54.000 0.012 0.000 0.828 105 D CB 0.038 40.845 40.800 0.011 0.000 0.967 105 D HN 0.284 nan 8.370 nan 0.000 0.464 106 A N 0.500 123.328 122.820 0.014 0.000 2.019 106 A HA 0.007 4.342 4.320 0.025 0.000 0.219 106 A C 2.110 179.703 177.584 0.015 0.000 1.164 106 A CA 1.723 53.768 52.037 0.014 0.000 0.644 106 A CB -0.493 18.516 19.000 0.015 0.000 0.805 106 A HN 0.280 nan 8.150 nan 0.000 0.449 107 G N -1.615 107.195 108.800 0.016 0.000 3.337 107 G HA2 0.373 4.349 3.960 0.025 0.000 0.246 107 G HA3 0.373 4.349 3.960 0.025 0.000 0.246 107 G C 0.140 175.049 174.900 0.015 0.000 1.131 107 G CA 0.396 45.507 45.100 0.018 0.000 0.773 107 G HN 0.284 nan 8.290 nan 0.000 0.544 108 T N 2.362 116.923 114.554 0.012 0.000 2.792 108 T HA 0.469 4.834 4.350 0.025 0.000 0.280 108 T C -2.535 172.170 174.700 0.007 0.000 0.990 108 T CA -0.941 61.165 62.100 0.009 0.000 0.960 108 T CB 2.349 71.221 68.868 0.007 0.000 0.939 108 T HN -0.113 nan 8.240 nan 0.000 0.439 109 P HA 0.119 nan 4.420 nan 0.000 0.267 109 P C -0.117 177.185 177.300 0.003 0.000 1.200 109 P CA -0.218 62.885 63.100 0.005 0.000 0.772 109 P CB 0.435 32.138 31.700 0.003 0.000 0.855 110 S N 1.583 117.285 115.700 0.003 0.000 2.560 110 S HA 0.356 4.842 4.470 0.025 0.000 0.284 110 S C 1.486 176.087 174.600 0.001 0.000 1.327 110 S CA 0.876 59.078 58.200 0.003 0.000 1.055 110 S CB -0.903 62.299 63.200 0.003 0.000 0.868 110 S HN 0.883 nan 8.310 nan 0.000 0.506 111 G N 4.364 113.164 108.800 0.001 0.000 2.225 111 G HA2 -0.191 3.784 3.960 0.025 0.000 0.254 111 G HA3 -0.191 3.784 3.960 0.025 0.000 0.254 111 G C 0.307 175.206 174.900 -0.002 0.000 0.988 111 G CA 0.097 45.197 45.100 -0.001 0.000 0.625 111 G HN 0.718 nan 8.290 nan 0.000 0.527 112 R N -0.318 120.181 120.500 -0.002 0.000 2.607 112 R HA 0.676 5.031 4.340 0.025 0.000 0.261 112 R C 0.320 176.617 176.300 -0.004 0.000 1.051 112 R CA -0.678 55.419 56.100 -0.004 0.000 1.110 112 R CB 0.549 30.847 30.300 -0.004 0.000 1.158 112 R HN 0.177 nan 8.270 nan 0.000 0.543 113 M N 2.300 121.896 119.600 -0.007 0.000 2.209 113 M HA 0.282 4.777 4.480 0.025 0.000 0.355 113 M C 0.436 176.732 176.300 -0.006 0.000 1.171 113 M CA -0.600 54.696 55.300 -0.006 0.000 1.069 113 M CB 1.116 33.710 32.600 -0.011 0.000 1.622 113 M HN 0.447 nan 8.290 nan 0.000 0.459 114 R N 2.940 123.440 120.500 -0.001 0.000 2.784 114 R HA 0.408 4.764 4.340 0.025 0.000 0.266 114 R C -2.557 173.741 176.300 -0.002 0.000 1.044 114 R CA -1.004 55.097 56.100 0.002 0.000 1.151 114 R CB -0.891 29.413 30.300 0.006 0.000 1.037 114 R HN 0.276 nan 8.270 nan 0.000 0.478 115 P HA 0.124 nan 4.420 nan 0.000 0.275 115 P C -0.715 176.583 177.300 -0.003 0.000 1.227 115 P CA -0.343 62.757 63.100 0.000 0.000 0.781 115 P CB 0.687 32.395 31.700 0.014 0.000 0.906 116 R N 1.148 121.638 120.500 -0.016 0.000 2.734 116 R HA 0.296 4.651 4.340 0.025 0.000 0.266 116 R C -0.304 175.972 176.300 -0.041 0.000 1.044 116 R CA 0.231 56.310 56.100 -0.034 0.000 1.128 116 R CB 0.128 30.391 30.300 -0.061 0.000 1.010 116 R HN 0.492 nan 8.270 nan 0.000 0.461 117 C N 5.293 124.565 119.300 -0.046 0.000 2.481 117 C HA 0.641 5.117 4.460 0.025 0.000 0.324 117 C C -0.496 174.453 174.990 -0.069 0.000 1.170 117 C CA -0.573 58.423 59.018 -0.037 0.000 1.361 117 C CB -0.271 27.468 27.740 -0.002 0.000 1.977 117 C HN 0.832 nan 8.230 nan 0.000 0.459 118 I N 3.163 123.677 120.570 -0.093 0.000 3.002 118 I HA 0.983 5.168 4.170 0.025 0.000 0.310 118 I C -0.247 175.836 176.117 -0.057 0.000 1.087 118 I CA -0.672 60.553 61.300 -0.125 0.000 1.017 118 I CB 2.047 39.915 38.000 -0.220 0.000 1.226 118 I HN 0.703 nan 8.210 nan 0.000 0.443 119 A N 2.911 125.706 122.820 -0.041 0.000 2.356 119 A HA 0.756 5.092 4.320 0.025 0.000 0.323 119 A C -0.732 176.849 177.584 -0.005 0.000 1.119 119 A CA -0.694 51.338 52.037 -0.009 0.000 0.790 119 A CB 1.701 20.723 19.000 0.036 0.000 1.273 119 A HN 0.543 nan 8.150 nan 0.000 0.452 120 V N 2.085 121.970 119.914 -0.048 0.000 2.498 120 V HA 0.278 4.413 4.120 0.025 0.000 0.279 120 V C 1.474 177.638 176.094 0.117 0.000 1.048 120 V CA 0.682 62.962 62.300 -0.033 0.000 0.967 120 V CB 0.866 32.541 31.823 -0.248 0.000 0.988 120 V HN 1.202 nan 8.190 nan 0.000 0.473 121 T N 2.434 117.085 114.554 0.162 0.000 2.967 121 T HA 0.152 4.517 4.350 0.025 0.000 0.238 121 T C 0.391 175.226 174.700 0.225 0.000 1.024 121 T CA 0.088 62.350 62.100 0.271 0.000 1.234 121 T CB 0.208 69.190 68.868 0.191 0.000 0.931 121 T HN 0.458 nan 8.240 nan 0.000 0.417 122 Q N 1.055 120.918 119.800 0.105 0.000 2.292 122 Q HA 0.517 4.872 4.340 0.025 0.000 0.270 122 Q C -0.890 175.161 176.000 0.085 0.000 1.024 122 Q CA -0.379 55.467 55.803 0.071 0.000 0.768 122 Q CB 2.279 31.007 28.738 -0.018 0.000 1.250 122 Q HN 0.498 nan 8.270 nan 0.000 0.447 123 L N 1.519 122.811 121.223 0.116 0.000 2.573 123 L HA -0.115 4.241 4.340 0.025 0.000 0.290 123 L C 1.890 178.795 176.870 0.057 0.000 1.247 123 L CA 0.693 55.590 54.840 0.094 0.000 0.876 123 L CB 0.002 42.129 42.059 0.113 0.000 1.123 123 L HN 0.783 nan 8.230 nan 0.000 0.505 124 T N -3.211 111.369 114.554 0.043 0.000 3.025 124 T HA -0.123 4.242 4.350 0.025 0.000 0.270 124 T C 1.413 176.129 174.700 0.026 0.000 1.126 124 T CA 0.962 63.081 62.100 0.031 0.000 1.105 124 T CB -0.228 68.654 68.868 0.024 0.000 0.884 124 T HN 0.750 nan 8.240 nan 0.000 0.522 125 S N -0.214 115.505 115.700 0.031 0.000 2.575 125 S HA 0.173 4.659 4.470 0.025 0.000 0.215 125 S C 0.583 175.200 174.600 0.028 0.000 0.966 125 S CA -0.601 57.614 58.200 0.025 0.000 0.911 125 S CB -0.309 62.906 63.200 0.024 0.000 0.780 125 S HN 0.405 nan 8.310 nan 0.000 0.514 126 T N 4.253 118.827 114.554 0.034 0.000 2.743 126 T HA 0.430 4.795 4.350 0.025 0.000 0.293 126 T C -0.328 174.388 174.700 0.025 0.000 0.945 126 T CA -0.535 61.585 62.100 0.033 0.000 1.030 126 T CB 1.000 69.892 68.868 0.039 0.000 0.912 126 T HN 0.611 nan 8.240 nan 0.000 0.483 127 D N 1.725 122.141 120.400 0.026 0.000 2.487 127 D HA 0.269 4.925 4.640 0.025 0.000 0.262 127 D C 1.095 177.412 176.300 0.029 0.000 1.130 127 D CA -0.819 53.194 54.000 0.021 0.000 1.038 127 D CB 0.687 41.498 40.800 0.018 0.000 1.142 127 D HN 0.190 nan 8.370 nan 0.000 0.575 128 E N -0.428 119.784 120.200 0.020 0.000 2.085 128 E HA -0.228 4.138 4.350 0.025 0.000 0.194 128 E C 1.830 178.465 176.600 0.060 0.000 0.994 128 E CA 1.129 57.544 56.400 0.024 0.000 0.801 128 E CB -0.143 29.553 29.700 -0.006 0.000 0.743 128 E HN 0.411 nan 8.360 nan 0.000 0.453 129 R N 0.955 121.488 120.500 0.055 0.000 2.096 129 R HA -0.041 4.315 4.340 0.025 0.000 0.235 129 R C 2.263 178.638 176.300 0.124 0.000 1.127 129 R CA 1.418 57.574 56.100 0.093 0.000 0.968 129 R CB -0.499 29.837 30.300 0.061 0.000 0.861 129 R HN 0.189 nan 8.270 nan 0.000 0.440 130 M N -0.669 118.981 119.600 0.084 0.000 2.099 130 M HA -0.106 4.389 4.480 0.025 0.000 0.262 130 M C 1.730 178.087 176.300 0.094 0.000 1.067 130 M CA 1.520 56.863 55.300 0.073 0.000 1.124 130 M CB -0.154 32.475 32.600 0.047 0.000 1.353 130 M HN 0.314 nan 8.290 nan 0.000 0.410 131 L N -0.110 121.172 121.223 0.098 0.000 2.083 131 L HA -0.231 4.124 4.340 0.025 0.000 0.209 131 L C 2.287 179.261 176.870 0.174 0.000 1.083 131 L CA 2.148 57.052 54.840 0.107 0.000 0.752 131 L CB -0.831 41.272 42.059 0.073 0.000 0.899 131 L HN 0.433 nan 8.230 nan 0.000 0.433 132 H N -0.645 118.479 119.070 0.090 0.000 2.260 132 H HA -0.071 4.500 4.556 0.025 0.000 0.304 132 H C 2.196 177.656 175.328 0.220 0.000 1.059 132 H CA 2.209 58.329 56.048 0.119 0.000 1.305 132 H CB 0.015 29.821 29.762 0.073 0.000 1.388 132 H HN 0.375 nan 8.280 nan 0.000 0.496 133 E N -0.202 120.118 120.200 0.199 0.000 2.047 133 E HA -0.151 4.214 4.350 0.025 0.000 0.191 133 E C 2.193 178.862 176.600 0.114 0.000 0.987 133 E CA 1.495 57.999 56.400 0.174 0.000 0.799 133 E CB 0.099 29.892 29.700 0.156 0.000 0.752 133 E HN 0.625 nan 8.360 nan 0.000 0.449 134 E N 0.316 120.542 120.200 0.044 0.000 2.042 134 E HA -0.031 4.334 4.350 0.025 0.000 0.189 134 E C 2.208 178.739 176.600 -0.113 0.000 0.974 134 E CA 0.462 56.814 56.400 -0.080 0.000 0.806 134 E CB 0.070 29.746 29.700 -0.041 0.000 0.769 134 E HN 0.164 nan 8.360 nan 0.000 0.451 135 L N -0.847 120.392 121.223 0.027 0.000 2.291 135 L HA -0.016 4.340 4.340 0.025 0.000 0.214 135 L C 0.802 177.807 176.870 0.224 0.000 1.120 135 L CA 0.579 55.460 54.840 0.069 0.000 0.799 135 L CB -0.251 41.867 42.059 0.100 0.000 0.925 135 L HN 0.482 nan 8.230 nan 0.000 0.446 136 W N -0.451 120.834 121.300 -0.025 0.000 1.814 136 W HA -0.230 4.445 4.660 0.026 0.000 0.259 136 W C 0.128 176.637 176.519 -0.017 0.000 1.042 136 W CA -0.726 56.593 57.345 -0.043 0.000 0.450 136 W CB -1.265 28.183 29.460 -0.021 0.000 2.061 136 W HN 0.038 nan 8.180 nan 0.000 1.213 137 I N 1.150 121.854 120.570 0.223 0.000 2.416 137 I HA 0.001 4.186 4.170 0.025 0.000 0.288 137 I C 1.340 177.513 176.117 0.093 0.000 1.051 137 I CA 0.509 61.890 61.300 0.135 0.000 1.375 137 I CB 1.266 39.334 38.000 0.113 0.000 1.407 137 I HN -0.171 nan 8.210 nan 0.000 0.516 138 S N 5.176 120.905 115.700 0.048 0.000 2.548 138 S HA 0.168 4.653 4.470 0.025 0.000 0.215 138 S C 0.733 175.359 174.600 0.044 0.000 0.976 138 S CA -0.103 58.122 58.200 0.042 0.000 0.908 138 S CB -0.140 63.053 63.200 -0.012 0.000 0.781 138 S HN 0.460 nan 8.310 nan 0.000 0.519 139 R N 1.731 122.248 120.500 0.028 0.000 2.573 139 R HA 0.458 4.813 4.340 0.025 0.000 0.272 139 R C -2.832 173.481 176.300 0.022 0.000 1.009 139 R CA -2.519 53.589 56.100 0.014 0.000 1.059 139 R CB -0.810 29.483 30.300 -0.012 0.000 1.112 139 R HN 0.001 nan 8.270 nan 0.000 0.517 140 P HA -0.048 nan 4.420 nan 0.000 0.269 140 P C 0.961 178.265 177.300 0.006 0.000 1.217 140 P CA -0.283 62.821 63.100 0.007 0.000 0.783 140 P CB 0.485 32.185 31.700 -0.001 0.000 0.898 141 L N 3.996 125.218 121.223 -0.002 0.000 2.012 141 L HA -0.186 4.169 4.340 0.025 0.000 0.210 141 L C 1.964 178.834 176.870 0.001 0.000 1.073 141 L CA 1.971 56.805 54.840 -0.010 0.000 0.748 141 L CB -1.295 40.758 42.059 -0.010 0.000 0.891 141 L HN 0.295 nan 8.230 nan 0.000 0.431 142 V N -3.071 116.844 119.914 0.002 0.000 2.343 142 V HA -0.244 3.891 4.120 0.025 0.000 0.247 142 V C 2.244 178.441 176.094 0.172 0.000 1.051 142 V CA 1.937 64.255 62.300 0.030 0.000 1.036 142 V CB -1.227 30.528 31.823 -0.113 0.000 0.654 142 V HN 0.547 nan 8.190 nan 0.000 0.451 143 E N 0.638 120.926 120.200 0.148 0.000 2.106 143 E HA -0.125 4.241 4.350 0.025 0.000 0.192 143 E C 2.346 179.039 176.600 0.155 0.000 0.984 143 E CA 1.717 58.238 56.400 0.201 0.000 0.806 143 E CB -0.343 29.431 29.700 0.123 0.000 0.750 143 E HN 0.700 nan 8.360 nan 0.000 0.458 144 T N 0.780 115.371 114.554 0.062 0.000 2.821 144 T HA -0.106 4.259 4.350 0.025 0.000 0.267 144 T C 2.094 176.769 174.700 -0.041 0.000 1.046 144 T CA 0.747 62.835 62.100 -0.020 0.000 1.139 144 T CB -0.123 68.647 68.868 -0.163 0.000 0.871 144 T HN -0.026 nan 8.240 nan 0.000 0.454 145 V N 1.644 121.565 119.914 0.011 0.000 2.295 145 V HA -0.157 3.978 4.120 0.025 0.000 0.246 145 V C 2.888 179.091 176.094 0.181 0.000 1.049 145 V CA 1.772 64.114 62.300 0.070 0.000 1.024 145 V CB -1.121 30.765 31.823 0.104 0.000 0.648 145 V HN 0.530 nan 8.190 nan 0.000 0.447 146 A N -0.750 122.201 122.820 0.218 0.000 1.930 146 A HA -0.283 4.052 4.320 0.025 0.000 0.217 146 A C 2.071 179.737 177.584 0.136 0.000 1.175 146 A CA 2.210 54.327 52.037 0.133 0.000 0.627 146 A CB -0.807 18.189 19.000 -0.006 0.000 0.815 146 A HN 0.761 nan 8.150 nan 0.000 0.443 147 H N -1.636 117.504 119.070 0.117 0.000 2.267 147 H HA -0.203 4.368 4.556 0.026 0.000 0.297 147 H C 1.802 177.272 175.328 0.237 0.000 1.080 147 H CA 2.417 58.556 56.048 0.153 0.000 1.278 147 H CB -0.473 29.410 29.762 0.201 0.000 1.365 147 H HN 0.446 nan 8.280 nan 0.000 0.489 148 Y N 0.285 120.589 120.300 0.007 0.000 2.151 148 Y HA -0.175 4.390 4.550 0.026 0.000 0.284 148 Y C 2.859 178.745 175.900 -0.024 0.000 1.166 148 Y CA 1.178 59.257 58.100 -0.035 0.000 1.163 148 Y CB -1.219 37.287 38.460 0.078 0.000 0.974 148 Y HN 0.440 nan 8.280 nan 0.000 0.511 149 A N -0.199 122.744 122.820 0.205 0.000 1.902 149 A HA -0.107 4.228 4.320 0.025 0.000 0.217 149 A C 2.528 180.105 177.584 -0.012 0.000 1.181 149 A CA 1.946 54.097 52.037 0.190 0.000 0.623 149 A CB -1.218 17.914 19.000 0.221 0.000 0.818 149 A HN 0.382 nan 8.150 nan 0.000 0.443 150 A N -0.638 122.125 122.820 -0.096 0.000 1.902 150 A HA -0.054 4.281 4.320 0.025 0.000 0.217 150 A C 2.114 179.577 177.584 -0.202 0.000 1.181 150 A CA 1.737 53.655 52.037 -0.199 0.000 0.623 150 A CB -0.615 18.294 19.000 -0.151 0.000 0.818 150 A HN 0.597 nan 8.150 nan 0.000 0.443 151 L N -0.248 120.846 121.223 -0.215 0.000 2.042 151 L HA -0.121 4.235 4.340 0.025 0.000 0.210 151 L C 2.722 179.522 176.870 -0.116 0.000 1.076 151 L CA 2.184 56.895 54.840 -0.215 0.000 0.749 151 L CB -0.736 41.136 42.059 -0.311 0.000 0.893 151 L HN 0.361 nan 8.230 nan 0.000 0.432 152 A N -0.931 121.865 122.820 -0.041 0.000 1.930 152 A HA -0.229 4.106 4.320 0.025 0.000 0.217 152 A C 2.332 179.955 177.584 0.065 0.000 1.175 152 A CA 1.792 53.870 52.037 0.069 0.000 0.627 152 A CB -0.545 18.592 19.000 0.229 0.000 0.815 152 A HN 0.392 nan 8.150 nan 0.000 0.443 153 K N 0.532 120.853 120.400 -0.131 0.000 2.057 153 K HA -0.123 4.213 4.320 0.025 0.000 0.207 153 K C 1.720 178.234 176.600 -0.144 0.000 1.049 153 K CA 1.983 58.082 56.287 -0.313 0.000 0.931 153 K CB -0.362 31.693 32.500 -0.741 0.000 0.714 153 K HN 0.619 nan 8.250 nan 0.000 0.440 154 E N -0.482 119.638 120.200 -0.134 0.000 2.150 154 E HA -0.086 4.279 4.350 0.025 0.000 0.193 154 E C 1.643 178.213 176.600 -0.049 0.000 0.985 154 E CA 1.255 57.601 56.400 -0.090 0.000 0.814 154 E CB 0.048 29.692 29.700 -0.093 0.000 0.752 154 E HN 0.221 nan 8.360 nan 0.000 0.466 155 S N -0.935 114.744 115.700 -0.034 0.000 2.522 155 S HA 0.064 4.549 4.470 0.025 0.000 0.227 155 S C 1.412 176.019 174.600 0.011 0.000 0.986 155 S CA 0.651 58.845 58.200 -0.011 0.000 0.929 155 S CB 0.611 63.806 63.200 -0.008 0.000 0.769 155 S HN 0.527 nan 8.310 nan 0.000 0.529 156 G N 0.434 109.249 108.800 0.026 0.000 2.179 156 G HA2 -0.174 3.801 3.960 0.025 0.000 0.220 156 G HA3 -0.174 3.801 3.960 0.025 0.000 0.220 156 G C -0.124 174.824 174.900 0.080 0.000 0.990 156 G CA -0.438 44.688 45.100 0.043 0.000 0.646 156 G HN 0.294 nan 8.290 nan 0.000 0.517 157 L N 1.525 122.818 121.223 0.117 0.000 2.464 157 L HA 0.379 4.734 4.340 0.025 0.000 0.264 157 L C 1.322 178.315 176.870 0.205 0.000 1.199 157 L CA 0.547 55.466 54.840 0.131 0.000 0.818 157 L CB 0.540 42.676 42.059 0.128 0.000 1.102 157 L HN 0.154 nan 8.230 nan 0.000 0.473 158 D N 0.683 121.119 120.400 0.061 0.000 2.349 158 D HA 0.213 4.868 4.640 0.025 0.000 0.215 158 D C 0.777 176.882 176.300 -0.325 0.000 1.016 158 D CA 0.858 54.858 54.000 0.000 0.000 0.870 158 D CB 0.857 41.638 40.800 -0.033 0.000 0.917 158 D HN 0.654 nan 8.370 nan 0.000 0.524 159 G N -0.114 108.293 108.800 -0.656 0.000 2.399 159 G HA2 0.391 4.366 3.960 0.025 0.000 0.256 159 G HA3 0.391 4.366 3.960 0.025 0.000 0.256 159 G C -1.577 172.848 174.900 -0.791 0.000 1.236 159 G CA -0.064 44.160 45.100 -1.460 0.000 0.914 159 G HN 0.294 nan 8.290 nan 0.000 0.482 160 V N -3.217 116.392 119.914 -0.508 0.000 3.242 160 V HA 0.832 4.967 4.120 0.025 0.000 0.298 160 V C -0.740 175.288 176.094 -0.109 0.000 1.352 160 V CA -1.042 61.154 62.300 -0.173 0.000 1.052 160 V CB 1.262 33.088 31.823 0.006 0.000 1.101 160 V HN 1.170 nan 8.190 nan 0.000 0.446 161 V N 1.726 121.618 119.914 -0.037 0.000 2.439 161 V HA 0.751 4.886 4.120 0.025 0.000 0.282 161 V C 0.416 176.525 176.094 0.026 0.000 1.039 161 V CA 0.410 62.705 62.300 -0.009 0.000 0.913 161 V CB 0.668 32.500 31.823 0.015 0.000 0.983 161 V HN 1.527 nan 8.190 nan 0.000 0.460 162 C N 2.035 121.355 119.300 0.034 0.000 3.318 162 C HA 0.748 5.224 4.460 0.025 0.000 0.322 162 C C 0.060 175.082 174.990 0.053 0.000 1.398 162 C CA -0.842 58.209 59.018 0.056 0.000 1.339 162 C CB 1.249 29.035 27.740 0.077 0.000 1.668 162 C HN 0.624 nan 8.230 nan 0.000 0.462 163 S N 0.524 116.257 115.700 0.055 0.000 2.576 163 S HA 0.483 4.968 4.470 0.025 0.000 0.276 163 S C 1.359 175.990 174.600 0.051 0.000 1.339 163 S CA 0.233 58.460 58.200 0.046 0.000 1.039 163 S CB 1.304 64.526 63.200 0.037 0.000 0.902 163 S HN 1.412 nan 8.310 nan 0.000 0.516 164 A N 3.160 126.008 122.820 0.047 0.000 1.892 164 A HA -0.184 4.151 4.320 0.025 0.000 0.218 164 A C 1.711 179.318 177.584 0.039 0.000 1.188 164 A CA 1.930 53.995 52.037 0.047 0.000 0.631 164 A CB -0.723 18.303 19.000 0.043 0.000 0.822 164 A HN 0.902 nan 8.150 nan 0.000 0.447 165 N N -0.480 118.237 118.700 0.029 0.000 2.413 165 N HA -0.017 4.738 4.740 0.025 0.000 0.207 165 N C 0.668 176.197 175.510 0.031 0.000 1.206 165 N CA 0.992 54.053 53.050 0.019 0.000 0.832 165 N CB 0.198 38.686 38.487 0.001 0.000 1.037 165 N HN 0.751 nan 8.380 nan 0.000 0.467 166 E N -0.739 119.497 120.200 0.061 0.000 2.474 166 E HA 0.275 4.640 4.350 0.025 0.000 0.215 166 E C 1.547 178.237 176.600 0.151 0.000 0.867 166 E CA 0.068 56.529 56.400 0.102 0.000 1.135 166 E CB 0.255 30.010 29.700 0.092 0.000 1.147 166 E HN 0.349 nan 8.360 nan 0.000 0.534 167 A N 1.171 124.058 122.820 0.112 0.000 1.933 167 A HA -0.074 4.261 4.320 0.025 0.000 0.218 167 A C 2.303 179.961 177.584 0.124 0.000 1.175 167 A CA 1.613 53.717 52.037 0.112 0.000 0.628 167 A CB -0.541 18.506 19.000 0.078 0.000 0.814 167 A HN 0.327 nan 8.150 nan 0.000 0.444 168 A N -1.179 121.714 122.820 0.121 0.000 1.902 168 A HA -0.042 4.293 4.320 0.025 0.000 0.217 168 A C 2.013 179.708 177.584 0.186 0.000 1.181 168 A CA 1.625 53.735 52.037 0.121 0.000 0.623 168 A CB -0.697 18.361 19.000 0.097 0.000 0.818 168 A HN 0.562 nan 8.150 nan 0.000 0.443 169 F N 0.773 120.744 119.950 0.035 0.000 2.134 169 F HA -0.144 4.399 4.527 0.025 0.000 0.299 169 F C 2.021 177.852 175.800 0.052 0.000 1.097 169 F CA 0.959 58.981 58.000 0.037 0.000 1.264 169 F CB -0.139 38.882 39.000 0.035 0.000 1.001 169 F HN 0.121 nan 8.300 nan 0.000 0.479 170 I N 0.394 121.058 120.570 0.156 0.000 2.113 170 I HA -0.289 3.896 4.170 0.025 0.000 0.238 170 I C 2.272 178.429 176.117 0.067 0.000 1.070 170 I CA 1.501 62.857 61.300 0.093 0.000 1.332 170 I CB -1.520 36.597 38.000 0.195 0.000 1.044 170 I HN 0.128 nan 8.210 nan 0.000 0.402 171 K N 0.433 120.897 120.400 0.106 0.000 2.152 171 K HA -0.227 4.108 4.320 0.025 0.000 0.206 171 K C 2.034 178.644 176.600 0.018 0.000 1.048 171 K CA 1.409 57.750 56.287 0.090 0.000 0.933 171 K CB -0.174 32.379 32.500 0.088 0.000 0.721 171 K HN 0.376 nan 8.250 nan 0.000 0.447 172 E N 0.910 121.106 120.200 -0.006 0.000 2.110 172 E HA -0.240 4.125 4.350 0.025 0.000 0.193 172 E C 2.089 178.624 176.600 -0.107 0.000 0.988 172 E CA 1.116 57.491 56.400 -0.041 0.000 0.804 172 E CB 0.135 29.821 29.700 -0.025 0.000 0.745 172 E HN 0.043 nan 8.360 nan 0.000 0.458 173 R N -0.397 119.996 120.500 -0.177 0.000 2.127 173 R HA 0.050 4.405 4.340 0.025 0.000 0.217 173 R C 1.720 177.910 176.300 -0.183 0.000 1.074 173 R CA 1.524 57.494 56.100 -0.216 0.000 0.991 173 R CB -0.390 29.714 30.300 -0.326 0.000 0.895 173 R HN 0.229 nan 8.270 nan 0.000 0.450 174 C N -0.396 118.799 119.300 -0.174 0.000 3.065 174 C HA 0.644 5.119 4.460 0.025 0.000 0.285 174 C C 0.562 175.449 174.990 -0.173 0.000 1.257 174 C CA 0.142 58.987 59.018 -0.289 0.000 1.691 174 C CB -0.433 26.947 27.740 -0.600 0.000 2.089 174 C HN 0.691 nan 8.230 nan 0.000 0.630 175 G N 0.086 108.854 108.800 -0.052 0.000 2.742 175 G HA2 0.320 4.295 3.960 0.025 0.000 0.686 175 G HA3 0.320 4.295 3.960 0.025 0.000 0.686 175 G C 0.311 175.250 174.900 0.064 0.000 1.220 175 G CA -0.215 44.884 45.100 -0.001 0.000 0.783 175 G HN 0.487 nan 8.290 nan 0.000 0.646 176 A N 0.763 123.612 122.820 0.048 0.000 2.125 176 A HA 0.223 4.558 4.320 0.025 0.000 0.219 176 A C 2.584 180.213 177.584 0.075 0.000 1.156 176 A CA 2.783 54.854 52.037 0.056 0.000 0.671 176 A CB -0.431 18.588 19.000 0.031 0.000 0.794 176 A HN 2.286 nan 8.150 nan 0.000 0.459 177 S N -1.733 114.020 115.700 0.088 0.000 2.527 177 S HA 0.133 4.618 4.470 0.025 0.000 0.222 177 S C 0.387 175.081 174.600 0.157 0.000 0.985 177 S CA -0.351 57.905 58.200 0.094 0.000 0.921 177 S CB -0.460 62.785 63.200 0.075 0.000 0.772 177 S HN 0.281 nan 8.310 nan 0.000 0.529 178 F N 3.744 123.697 119.950 0.003 0.000 2.533 178 F HA 0.386 4.928 4.527 0.026 0.000 0.378 178 F C 0.262 176.074 175.800 0.020 0.000 1.070 178 F CA -1.957 56.047 58.000 0.007 0.000 1.172 178 F CB -0.030 38.970 39.000 -0.001 0.000 1.085 178 F HN 0.083 nan 8.300 nan 0.000 0.552 179 L N 5.860 126.935 121.223 -0.247 0.000 2.485 179 L HA 0.288 4.644 4.340 0.025 0.000 0.275 179 L C 0.333 177.076 176.870 -0.212 0.000 1.207 179 L CA -0.329 54.407 54.840 -0.174 0.000 0.855 179 L CB 0.115 42.106 42.059 -0.112 0.000 1.114 179 L HN 0.723 nan 8.230 nan 0.000 0.485 180 A N 3.975 126.761 122.820 -0.057 0.000 2.310 180 A HA 0.646 4.981 4.320 0.025 0.000 0.304 180 A C -0.681 176.920 177.584 0.029 0.000 1.231 180 A CA -0.467 51.558 52.037 -0.020 0.000 0.799 180 A CB 1.128 20.147 19.000 0.032 0.000 1.162 180 A HN 0.396 nan 8.150 nan 0.000 0.486 181 V N 3.144 123.058 119.914 0.001 0.000 2.370 181 V HA 0.598 4.733 4.120 0.025 0.000 0.283 181 V C 0.334 176.444 176.094 0.027 0.000 1.023 181 V CA -0.125 62.187 62.300 0.019 0.000 0.857 181 V CB 1.152 32.912 31.823 -0.104 0.000 0.985 181 V HN 0.952 nan 8.190 nan 0.000 0.443 200 T N 7.387 121.978 114.554 0.062 0.000 2.928 200 T HA 0.438 4.803 4.350 0.025 0.000 0.284 200 T C -2.043 172.735 174.700 0.130 0.000 1.008 200 T CA -0.938 61.212 62.100 0.084 0.000 1.057 200 T CB 1.903 70.803 68.868 0.053 0.000 1.018 200 T HN 0.659 nan 8.240 nan 0.000 0.493 201 P HA -0.117 nan 4.420 nan 0.000 0.214 201 P C 1.655 179.066 177.300 0.185 0.000 1.163 201 P CA 0.978 64.291 63.100 0.356 0.000 0.889 201 P CB 0.159 32.159 31.700 0.500 0.000 0.790 202 R N 0.046 120.595 120.500 0.082 0.000 2.083 202 R HA -0.228 4.127 4.340 0.025 0.000 0.237 202 R C 2.182 178.414 176.300 -0.113 0.000 1.137 202 R CA 1.971 58.029 56.100 -0.070 0.000 0.951 202 R CB -0.441 29.833 30.300 -0.043 0.000 0.851 202 R HN -0.087 nan 8.270 nan 0.000 0.434 203 K N 0.486 120.863 120.400 -0.038 0.000 2.026 203 K HA -0.035 4.300 4.320 0.025 0.000 0.208 203 K C 1.833 178.404 176.600 -0.048 0.000 1.048 203 K CA 1.818 58.082 56.287 -0.040 0.000 0.929 203 K CB -0.528 31.970 32.500 -0.004 0.000 0.713 203 K HN 0.289 nan 8.250 nan 0.000 0.439 204 A N 1.042 123.863 122.820 0.002 0.000 1.978 204 A HA -0.187 4.149 4.320 0.025 0.000 0.220 204 A C 2.224 179.765 177.584 -0.071 0.000 1.170 204 A CA 1.577 53.634 52.037 0.034 0.000 0.636 204 A CB -0.536 18.563 19.000 0.165 0.000 0.810 204 A HN 0.222 nan 8.150 nan 0.000 0.448 205 R N -0.270 120.048 120.500 -0.303 0.000 2.062 205 R HA -0.018 4.337 4.340 0.025 0.000 0.229 205 R C 2.350 178.441 176.300 -0.347 0.000 1.128 205 R CA 1.554 57.267 56.100 -0.644 0.000 0.960 205 R CB -0.855 28.718 30.300 -1.212 0.000 0.855 205 R HN 0.452 nan 8.270 nan 0.000 0.432 206 A N 0.882 123.553 122.820 -0.248 0.000 1.972 206 A HA -0.080 4.256 4.320 0.025 0.000 0.219 206 A C 2.192 179.718 177.584 -0.098 0.000 1.169 206 A CA 0.950 52.893 52.037 -0.157 0.000 0.635 206 A CB -0.454 18.474 19.000 -0.119 0.000 0.810 206 A HN 0.317 nan 8.150 nan 0.000 0.446 207 L N -1.037 120.141 121.223 -0.075 0.000 2.610 207 L HA 0.127 4.483 4.340 0.025 0.000 0.232 207 L C 1.607 178.470 176.870 -0.012 0.000 1.149 207 L CA 0.550 55.372 54.840 -0.030 0.000 0.872 207 L CB -0.319 41.735 42.059 -0.009 0.000 0.992 207 L HN 0.607 nan 8.230 nan 0.000 0.447 208 G N -1.065 107.714 108.800 -0.036 0.000 2.141 208 G HA2 -0.242 3.733 3.960 0.025 0.000 0.231 208 G HA3 -0.242 3.733 3.960 0.025 0.000 0.231 208 G C 0.277 175.188 174.900 0.018 0.000 0.984 208 G CA 0.121 45.215 45.100 -0.009 0.000 0.660 208 G HN 0.281 nan 8.290 nan 0.000 0.525 209 S N 0.018 115.739 115.700 0.034 0.000 2.601 209 S HA 0.459 4.944 4.470 0.025 0.000 0.271 209 S C 0.926 175.605 174.600 0.132 0.000 1.305 209 S CA -0.228 58.025 58.200 0.089 0.000 1.022 209 S CB 1.206 64.482 63.200 0.127 0.000 0.940 209 S HN 0.274 nan 8.310 nan 0.000 0.525 210 D N 0.145 120.580 120.400 0.057 0.000 2.262 210 D HA 0.090 4.746 4.640 0.025 0.000 0.212 210 D C -0.513 175.588 176.300 -0.331 0.000 0.964 210 D CA 1.220 55.159 54.000 -0.102 0.000 0.875 210 D CB 0.283 40.985 40.800 -0.163 0.000 0.996 210 D HN 0.458 nan 8.370 nan 0.000 0.497 211 Y N -0.140 120.131 120.300 -0.048 0.000 2.477 211 Y HA 0.466 5.033 4.550 0.028 0.000 0.347 211 Y C -0.426 175.399 175.900 -0.124 0.000 0.981 211 Y CA -0.843 57.148 58.100 -0.182 0.000 1.033 211 Y CB 2.538 40.885 38.460 -0.189 0.000 1.245 211 Y HN -0.258 nan 8.280 nan 0.000 0.455 212 I N 3.107 123.665 120.570 -0.019 0.000 2.406 212 I HA 0.522 4.707 4.170 0.025 0.000 0.290 212 I C -1.281 174.898 176.117 0.103 0.000 0.999 212 I CA -0.981 60.365 61.300 0.076 0.000 1.124 212 I CB 0.988 39.083 38.000 0.159 0.000 1.289 212 I HN 0.365 nan 8.210 nan 0.000 0.441 213 V N 8.429 128.391 119.914 0.080 0.000 2.427 213 V HA 0.147 4.283 4.120 0.025 0.000 0.268 213 V C 0.240 176.384 176.094 0.084 0.000 1.046 213 V CA -0.224 62.109 62.300 0.054 0.000 0.970 213 V CB 0.919 32.755 31.823 0.023 0.000 1.001 213 V HN 0.488 nan 8.190 nan 0.000 0.476 214 I N 5.254 125.887 120.570 0.104 0.000 2.365 214 I HA 0.661 4.846 4.170 0.025 0.000 0.291 214 I C 0.829 176.940 176.117 -0.009 0.000 1.004 214 I CA 0.714 62.065 61.300 0.085 0.000 1.311 214 I CB 1.225 39.293 38.000 0.113 0.000 1.401 214 I HN 0.612 nan 8.210 nan 0.000 0.491 215 G N 5.908 114.689 108.800 -0.031 0.000 3.271 215 G HA2 0.202 4.177 3.960 0.025 0.000 0.174 215 G HA3 0.202 4.177 3.960 0.025 0.000 0.174 215 G C 0.810 175.629 174.900 -0.135 0.000 1.385 215 G CA -0.276 44.764 45.100 -0.100 0.000 0.979 215 G HN 0.456 nan 8.290 nan 0.000 0.610 216 R N 0.848 121.266 120.500 -0.137 0.000 2.127 216 R HA -0.107 4.248 4.340 0.025 0.000 0.238 216 R C 2.826 179.082 176.300 -0.073 0.000 1.134 216 R CA 1.520 57.538 56.100 -0.137 0.000 0.975 216 R CB -1.270 28.964 30.300 -0.110 0.000 0.865 216 R HN 0.521 nan 8.270 nan 0.000 0.447 217 S N 0.168 115.847 115.700 -0.035 0.000 2.462 217 S HA -0.141 4.344 4.470 0.025 0.000 0.243 217 S C 1.776 176.392 174.600 0.026 0.000 1.003 217 S CA 1.227 59.429 58.200 0.003 0.000 0.970 217 S CB -0.113 63.098 63.200 0.019 0.000 0.762 217 S HN 0.286 nan 8.310 nan 0.000 0.510 218 L N 1.340 122.569 121.223 0.010 0.000 2.600 218 L HA 0.250 4.605 4.340 0.025 0.000 0.213 218 L C 2.273 179.187 176.870 0.074 0.000 1.045 218 L CA 1.471 56.360 54.840 0.082 0.000 0.863 218 L CB -0.644 41.473 42.059 0.096 0.000 1.189 218 L HN 0.403 nan 8.230 nan 0.000 0.484 219 T N -2.744 111.705 114.554 -0.175 0.000 3.007 219 T HA -0.021 4.344 4.350 0.025 0.000 0.270 219 T C 1.436 176.032 174.700 -0.173 0.000 1.107 219 T CA 0.647 62.437 62.100 -0.517 0.000 1.118 219 T CB -0.262 68.124 68.868 -0.803 0.000 0.889 219 T HN 0.139 nan 8.240 nan 0.000 0.506 220 R N 1.146 121.613 120.500 -0.056 0.000 2.586 220 R HA 0.588 4.944 4.340 0.025 0.000 0.336 220 R C 0.238 176.583 176.300 0.074 0.000 1.060 220 R CA -0.296 55.818 56.100 0.022 0.000 1.079 220 R CB -0.112 30.175 30.300 -0.022 0.000 1.317 220 R HN 0.499 nan 8.270 nan 0.000 0.568 221 A N 0.370 123.262 122.820 0.121 0.000 2.363 221 A HA 0.577 4.912 4.320 0.025 0.000 0.270 221 A C 1.256 178.924 177.584 0.140 0.000 1.121 221 A CA 0.166 52.279 52.037 0.126 0.000 0.800 221 A CB 0.797 19.887 19.000 0.150 0.000 1.052 221 A HN 0.282 nan 8.150 nan 0.000 0.493 222 A N 1.623 124.502 122.820 0.098 0.000 2.014 222 A HA 0.069 4.405 4.320 0.025 0.000 0.218 222 A C 0.310 177.939 177.584 0.076 0.000 1.163 222 A CA 1.224 53.311 52.037 0.083 0.000 0.652 222 A CB -0.023 19.011 19.000 0.058 0.000 0.808 222 A HN 0.667 nan 8.150 nan 0.000 0.449 223 D N -0.705 119.742 120.400 0.079 0.000 2.517 223 D HA 0.197 4.852 4.640 0.025 0.000 0.301 223 D C -1.974 174.381 176.300 0.091 0.000 1.202 223 D CA -1.355 52.680 54.000 0.059 0.000 0.910 223 D CB 0.839 41.665 40.800 0.044 0.000 1.021 223 D HN 0.217 nan 8.370 nan 0.000 0.499 224 P HA -0.141 nan 4.420 nan 0.000 0.215 224 P C 1.711 179.113 177.300 0.171 0.000 1.153 224 P CA 0.647 63.892 63.100 0.242 0.000 0.853 224 P CB 0.770 32.688 31.700 0.364 0.000 0.788 225 L N -0.729 120.431 121.223 -0.104 0.000 2.056 225 L HA -0.066 4.289 4.340 0.025 0.000 0.207 225 L C 3.192 180.101 176.870 0.064 0.000 1.078 225 L CA 1.340 56.108 54.840 -0.120 0.000 0.749 225 L CB -0.814 41.094 42.059 -0.252 0.000 0.901 225 L HN -0.076 nan 8.230 nan 0.000 0.433 226 R N -0.148 120.378 120.500 0.043 0.000 2.075 226 R HA -0.132 4.224 4.340 0.025 0.000 0.232 226 R C 2.290 178.644 176.300 0.091 0.000 1.126 226 R CA 1.882 58.016 56.100 0.057 0.000 0.963 226 R CB -0.212 30.112 30.300 0.039 0.000 0.858 226 R HN 0.201 nan 8.270 nan 0.000 0.435 227 T N 0.181 114.805 114.554 0.118 0.000 2.746 227 T HA -0.201 4.164 4.350 0.025 0.000 0.267 227 T C 1.330 176.113 174.700 0.137 0.000 1.039 227 T CA 1.521 63.695 62.100 0.122 0.000 1.142 227 T CB -0.467 68.488 68.868 0.145 0.000 0.866 227 T HN 0.327 nan 8.240 nan 0.000 0.444 228 Y N 2.038 122.381 120.300 0.071 0.000 2.165 228 Y HA -0.082 4.483 4.550 0.026 0.000 0.286 228 Y C 2.496 178.390 175.900 -0.009 0.000 1.155 228 Y CA 0.738 58.853 58.100 0.025 0.000 1.164 228 Y CB -0.830 37.756 38.460 0.209 0.000 0.978 228 Y HN 0.194 nan 8.280 nan 0.000 0.513 229 A N 0.334 123.184 122.820 0.051 0.000 1.972 229 A HA -0.197 4.138 4.320 0.025 0.000 0.219 229 A C 2.416 179.999 177.584 -0.003 0.000 1.169 229 A CA 1.682 53.708 52.037 -0.018 0.000 0.635 229 A CB -0.788 18.231 19.000 0.032 0.000 0.810 229 A HN 0.540 nan 8.150 nan 0.000 0.446 230 R N -0.681 119.837 120.500 0.030 0.000 2.073 230 R HA -0.124 4.231 4.340 0.025 0.000 0.234 230 R C 1.742 178.082 176.300 0.066 0.000 1.134 230 R CA 1.636 57.784 56.100 0.080 0.000 0.952 230 R CB -0.429 29.912 30.300 0.068 0.000 0.850 230 R HN 0.353 nan 8.270 nan 0.000 0.433 231 L N 1.418 122.599 121.223 -0.071 0.000 2.012 231 L HA -0.180 4.175 4.340 0.025 0.000 0.210 231 L C 2.519 179.480 176.870 0.151 0.000 1.073 231 L CA 1.822 56.589 54.840 -0.122 0.000 0.748 231 L CB -0.904 40.715 42.059 -0.733 0.000 0.891 231 L HN 0.262 nan 8.230 nan 0.000 0.431 232 Q N -1.829 117.973 119.800 0.003 0.000 2.124 232 Q HA -0.226 4.129 4.340 0.025 0.000 0.202 232 Q C 2.202 178.398 176.000 0.326 0.000 0.977 232 Q CA 1.586 57.539 55.803 0.250 0.000 0.850 232 Q CB -0.299 28.436 28.738 -0.005 0.000 0.901 232 Q HN 0.639 nan 8.270 nan 0.000 0.429 233 H N 0.475 119.616 119.070 0.119 0.000 2.363 233 H HA -0.069 4.502 4.556 0.025 0.000 0.301 233 H C 1.615 177.026 175.328 0.138 0.000 1.074 233 H CA 1.016 57.129 56.048 0.109 0.000 1.354 233 H CB 0.469 30.268 29.762 0.062 0.000 1.397 233 H HN 0.288 nan 8.280 nan 0.000 0.516 234 E N 0.054 120.366 120.200 0.186 0.000 2.106 234 E HA -0.207 4.158 4.350 0.025 0.000 0.192 234 E C 2.074 178.774 176.600 0.167 0.000 0.984 234 E CA 0.563 57.019 56.400 0.093 0.000 0.806 234 E CB -0.237 29.535 29.700 0.119 0.000 0.750 234 E HN 0.625 nan 8.360 nan 0.000 0.458 235 W N 2.517 123.894 121.300 0.130 0.000 2.381 235 W HA -0.065 4.612 4.660 0.028 0.000 0.301 235 W C 0.417 176.957 176.519 0.036 0.000 1.205 235 W CA 0.875 58.268 57.345 0.081 0.000 1.285 235 W CB -0.204 29.308 29.460 0.088 0.000 1.133 235 W HN -0.067 nan 8.180 nan 0.000 0.521 236 N N 0.000 118.898 118.700 0.330 0.000 1.763 236 N HA 0.000 4.755 4.740 0.025 0.000 0.220 236 N CA 0.000 53.178 53.050 0.213 0.000 0.885 236 N CB 0.000 38.646 38.487 0.265 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667