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 2po6_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADIYQTPRYL VIGTGKKITL EcSQTMGHDK MYWYQQDPGM ELHLIHYSYG DATA SEQUENCE VNSTEKGDLS SEXSTVSRIR TEHFPLTLES ARPSHTSQYL cASSGLRDRG DATA SEQUENCE LYXEQYFGPG TRLTVTEDLK NVFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFYPDHVELS WWVNGKEVHS GVCTDPQPLK EQPALNDSRY ALSSRLRVSA DATA SEQUENCE TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGRAD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 3 D N -1.383 118.936 120.400 -0.135 0.000 10.639 3 D HA -0.115 4.525 4.640 -0.000 0.000 0.349 3 D C -0.744 175.413 176.300 -0.238 0.000 3.131 3 D CA 1.020 54.880 54.000 -0.233 0.000 2.623 3 D CB -0.335 40.254 40.800 -0.351 0.000 1.239 3 D HN 1.633 nan 8.370 nan 0.000 0.947 4 I N 0.574 120.946 120.570 -0.331 0.000 2.648 4 I HA 0.682 4.852 4.170 -0.000 0.000 0.304 4 I C -0.901 174.966 176.117 -0.417 0.000 1.009 4 I CA -0.664 60.512 61.300 -0.205 0.000 1.114 4 I CB 1.053 39.002 38.000 -0.083 0.000 1.293 4 I HN 0.399 nan 8.210 nan 0.000 0.449 5 Y N 3.772 124.049 120.300 -0.039 0.000 2.581 5 Y HA 0.575 5.125 4.550 -0.000 0.000 0.345 5 Y C -0.596 175.294 175.900 -0.018 0.000 1.036 5 Y CA -0.635 57.450 58.100 -0.025 0.000 1.042 5 Y CB 1.985 40.426 38.460 -0.031 0.000 1.289 5 Y HN 0.445 nan 8.280 nan 0.000 0.471 6 Q N 0.491 120.395 119.800 0.174 0.000 2.416 6 Q HA 0.723 5.063 4.340 -0.000 0.000 0.281 6 Q C -1.664 174.399 176.000 0.105 0.000 1.067 6 Q CA -1.035 54.843 55.803 0.125 0.000 0.809 6 Q CB 3.182 31.981 28.738 0.102 0.000 1.418 6 Q HN 0.766 nan 8.270 nan 0.000 0.411 7 T N -0.489 114.122 114.554 0.094 0.000 3.032 7 T HA 0.590 4.940 4.350 -0.000 0.000 0.312 7 T C -2.856 171.871 174.700 0.046 0.000 1.078 7 T CA -1.512 60.625 62.100 0.063 0.000 1.028 7 T CB 1.743 70.651 68.868 0.067 0.000 1.091 7 T HN 0.262 nan 8.240 nan 0.000 0.457 8 P HA 0.524 nan 4.420 nan 0.000 0.283 8 P C 0.738 177.941 177.300 -0.160 0.000 1.278 8 P CA -0.869 62.217 63.100 -0.024 0.000 0.834 8 P CB 1.154 32.865 31.700 0.017 0.000 1.150 9 R N -0.149 120.168 120.500 -0.304 0.000 2.091 9 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 9 R C 0.279 176.001 176.300 -0.964 0.000 1.136 9 R CA 1.726 57.451 56.100 -0.625 0.000 0.959 9 R CB -0.776 29.082 30.300 -0.736 0.000 0.856 9 R HN 0.597 nan 8.270 nan 0.000 0.437 10 Y N -1.307 118.599 120.300 -0.656 0.000 2.499 10 Y HA 0.587 5.137 4.550 -0.001 0.000 0.347 10 Y C -0.266 175.464 175.900 -0.282 0.000 0.987 10 Y CA -0.882 56.841 58.100 -0.629 0.000 1.044 10 Y CB 2.120 39.987 38.460 -0.988 0.000 1.245 10 Y HN -0.186 nan 8.280 nan 0.000 0.461 11 L N 2.871 124.125 121.223 0.052 0.000 2.516 11 L HA 0.659 4.999 4.340 -0.000 0.000 0.267 11 L C -1.799 175.216 176.870 0.241 0.000 0.957 11 L CA -0.879 54.044 54.840 0.137 0.000 0.860 11 L CB 1.876 43.963 42.059 0.046 0.000 1.265 11 L HN 0.578 nan 8.230 nan 0.000 0.403 12 V N 6.530 126.556 119.914 0.187 0.000 2.384 12 V HA 0.644 4.764 4.120 -0.000 0.000 0.287 12 V C -0.909 175.235 176.094 0.084 0.000 1.020 12 V CA -0.164 62.201 62.300 0.108 0.000 0.850 12 V CB 1.692 33.505 31.823 -0.016 0.000 0.987 12 V HN 0.679 nan 8.190 nan 0.000 0.436 13 I N 4.826 125.448 120.570 0.087 0.000 2.769 13 I HA 0.761 4.931 4.170 -0.000 0.000 0.298 13 I C 0.644 176.813 176.117 0.087 0.000 1.128 13 I CA -0.532 60.812 61.300 0.075 0.000 1.031 13 I CB 2.219 40.249 38.000 0.051 0.000 1.235 13 I HN 0.759 nan 8.210 nan 0.000 0.423 14 G N 2.261 111.111 108.800 0.082 0.000 2.403 14 G HA2 0.205 4.165 3.960 -0.000 0.000 0.259 14 G HA3 0.205 4.165 3.960 -0.000 0.000 0.259 14 G C -0.051 174.893 174.900 0.073 0.000 1.244 14 G CA -0.144 45.007 45.100 0.085 0.000 0.849 14 G HN 0.551 nan 8.290 nan 0.000 0.532 15 T N 0.864 115.463 114.554 0.075 0.000 2.734 15 T HA 0.412 4.762 4.350 -0.000 0.000 0.269 15 T C 1.492 176.225 174.700 0.055 0.000 0.964 15 T CA 1.499 63.640 62.100 0.069 0.000 1.226 15 T CB -0.623 68.282 68.868 0.063 0.000 0.910 15 T HN 1.562 nan 8.240 nan 0.000 0.534 16 G N 4.616 113.448 108.800 0.053 0.000 3.211 16 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.202 16 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.202 16 G C 0.092 175.010 174.900 0.031 0.000 1.035 16 G CA -0.524 44.600 45.100 0.040 0.000 0.846 16 G HN 0.672 nan 8.290 nan 0.000 0.464 17 K N 0.852 121.271 120.400 0.032 0.000 2.138 17 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 17 K C 0.193 176.794 176.600 0.003 0.000 1.015 17 K CA -0.359 55.939 56.287 0.019 0.000 0.917 17 K CB 1.129 33.644 32.500 0.025 0.000 1.021 17 K HN 0.135 nan 8.250 nan 0.000 0.485 18 K N 1.171 121.565 120.400 -0.011 0.000 2.168 18 K HA 0.274 4.594 4.320 -0.000 0.000 0.258 18 K C -0.687 175.882 176.600 -0.052 0.000 1.010 18 K CA -0.126 56.139 56.287 -0.036 0.000 0.929 18 K CB 0.501 32.979 32.500 -0.036 0.000 0.998 18 K HN 0.392 nan 8.250 nan 0.000 0.479 19 I N 2.082 122.596 120.570 -0.093 0.000 2.478 19 I HA 0.164 4.333 4.170 -0.000 0.000 0.287 19 I C -0.704 175.321 176.117 -0.153 0.000 1.042 19 I CA -0.598 60.629 61.300 -0.122 0.000 1.067 19 I CB 2.272 40.169 38.000 -0.171 0.000 1.233 19 I HN 0.499 nan 8.210 nan 0.000 0.431 20 T N 7.278 121.762 114.554 -0.117 0.000 2.771 20 T HA 0.575 4.925 4.350 -0.000 0.000 0.281 20 T C -0.332 174.300 174.700 -0.114 0.000 0.982 20 T CA -0.377 61.653 62.100 -0.116 0.000 0.978 20 T CB 0.757 69.589 68.868 -0.060 0.000 0.930 20 T HN 0.269 nan 8.240 nan 0.000 0.447 21 L N 3.705 124.832 121.223 -0.159 0.000 2.298 21 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 21 L C 0.422 177.330 176.870 0.065 0.000 1.013 21 L CA -0.885 53.899 54.840 -0.094 0.000 0.824 21 L CB 1.341 43.243 42.059 -0.262 0.000 1.221 21 L HN 0.430 nan 8.230 nan 0.000 0.418 22 E N 2.032 122.303 120.200 0.118 0.000 2.283 22 E HA 0.220 4.570 4.350 -0.000 0.000 0.278 22 E C -1.018 175.712 176.600 0.218 0.000 1.027 22 E CA -0.118 56.378 56.400 0.160 0.000 0.843 22 E CB 2.383 32.149 29.700 0.109 0.000 1.062 22 E HN 0.513 nan 8.360 nan 0.000 0.401 23 c N 2.921 121.646 118.600 0.208 0.000 2.446 23 c HA 0.509 5.079 4.570 -0.000 0.000 0.329 23 c C -0.465 173.624 174.090 -0.002 0.000 1.166 23 c CA -0.303 56.094 56.329 0.113 0.000 1.341 23 c CB 0.410 42.949 42.510 0.048 0.000 1.970 23 c HN 0.620 nan 8.230 nan 0.000 0.452 24 S N 4.411 120.087 115.700 -0.039 0.000 2.503 24 S HA 0.714 5.184 4.470 -0.000 0.000 0.301 24 S C -1.173 173.421 174.600 -0.011 0.000 1.087 24 S CA -0.392 57.715 58.200 -0.154 0.000 1.042 24 S CB 1.622 64.710 63.200 -0.187 0.000 1.043 24 S HN 0.867 nan 8.310 nan 0.000 0.489 25 Q N 1.707 121.478 119.800 -0.049 0.000 2.275 25 Q HA 0.289 4.629 4.340 -0.000 0.000 0.258 25 Q C -0.576 175.396 176.000 -0.047 0.000 0.960 25 Q CA -0.341 55.449 55.803 -0.022 0.000 0.801 25 Q CB 1.487 30.210 28.738 -0.025 0.000 1.302 25 Q HN 0.688 nan 8.270 nan 0.000 0.433 26 T N 3.395 117.921 114.554 -0.046 0.000 3.009 26 T HA 0.035 4.384 4.350 -0.000 0.000 0.258 26 T C 1.663 176.269 174.700 -0.157 0.000 1.063 26 T CA 0.616 62.676 62.100 -0.066 0.000 1.139 26 T CB 0.026 68.879 68.868 -0.024 0.000 0.890 26 T HN 0.595 nan 8.240 nan 0.000 0.471 27 M N 0.941 120.363 119.600 -0.296 0.000 2.514 27 M HA -0.027 4.452 4.480 -0.000 0.000 0.259 27 M C 1.886 177.913 176.300 -0.455 0.000 1.073 27 M CA 1.291 56.273 55.300 -0.530 0.000 1.049 27 M CB -0.545 31.369 32.600 -1.143 0.000 1.392 27 M HN 0.517 nan 8.290 nan 0.000 0.466 28 G N -1.070 107.571 108.800 -0.265 0.000 2.179 28 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 28 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 28 G C -0.079 174.798 174.900 -0.038 0.000 0.977 28 G CA -0.002 45.025 45.100 -0.122 0.000 0.641 28 G HN 0.514 nan 8.290 nan 0.000 0.533 29 H N 0.706 119.754 119.070 -0.037 0.000 3.016 29 H HA 0.176 4.732 4.556 -0.000 0.000 0.345 29 H C 1.159 176.482 175.328 -0.008 0.000 1.066 29 H CA 0.666 56.707 56.048 -0.012 0.000 1.390 29 H CB 0.732 30.488 29.762 -0.010 0.000 1.344 29 H HN 0.239 nan 8.280 nan 0.000 0.605 30 D N 1.292 121.789 120.400 0.161 0.000 2.414 30 D HA -0.012 4.628 4.640 -0.000 0.000 0.237 30 D C 0.692 176.990 176.300 -0.003 0.000 0.975 30 D CA 0.534 54.576 54.000 0.069 0.000 0.917 30 D CB 0.493 41.347 40.800 0.090 0.000 1.061 30 D HN 0.343 nan 8.370 nan 0.000 0.480 31 K N 0.782 121.197 120.400 0.023 0.000 2.322 31 K HA 0.312 4.632 4.320 -0.000 0.000 0.283 31 K C -0.510 175.938 176.600 -0.253 0.000 1.042 31 K CA 0.159 56.376 56.287 -0.118 0.000 0.958 31 K CB 0.603 33.077 32.500 -0.043 0.000 0.984 31 K HN -0.043 nan 8.250 nan 0.000 0.473 32 M N 3.876 123.183 119.600 -0.489 0.000 2.446 32 M HA 0.313 4.792 4.480 -0.000 0.000 0.294 32 M C -1.554 174.494 176.300 -0.420 0.000 1.158 32 M CA -0.857 54.189 55.300 -0.423 0.000 0.899 32 M CB 1.915 34.203 32.600 -0.520 0.000 1.687 32 M HN 0.469 nan 8.290 nan 0.000 0.455 33 Y N -0.387 119.894 120.300 -0.031 0.000 2.509 33 Y HA 0.539 5.089 4.550 -0.000 0.000 0.341 33 Y C -1.139 174.748 175.900 -0.022 0.000 1.038 33 Y CA -0.669 57.430 58.100 -0.001 0.000 1.089 33 Y CB 1.409 39.781 38.460 -0.146 0.000 1.241 33 Y HN 0.623 nan 8.280 nan 0.000 0.468 34 W N 1.911 123.316 121.300 0.176 0.000 2.600 34 W HA 0.585 5.246 4.660 0.002 0.000 0.325 34 W C -1.522 174.962 176.519 -0.059 0.000 1.034 34 W CA -0.585 56.830 57.345 0.118 0.000 1.226 34 W CB 1.259 30.784 29.460 0.109 0.000 1.379 34 W HN 0.407 nan 8.180 nan 0.000 0.466 35 Y N 1.853 122.490 120.300 0.563 0.000 2.485 35 Y HA 0.389 4.939 4.550 -0.000 0.000 0.345 35 Y C 0.050 176.119 175.900 0.283 0.000 0.998 35 Y CA -1.083 57.235 58.100 0.362 0.000 1.059 35 Y CB 2.239 40.876 38.460 0.295 0.000 1.234 35 Y HN 0.261 nan 8.280 nan 0.000 0.461 36 Q N 2.355 122.328 119.800 0.289 0.000 2.342 36 Q HA 0.458 4.798 4.340 -0.000 0.000 0.267 36 Q C -1.682 174.330 176.000 0.020 0.000 1.038 36 Q CA -0.895 54.889 55.803 -0.032 0.000 0.832 36 Q CB 2.092 30.768 28.738 -0.103 0.000 1.323 36 Q HN 0.797 nan 8.270 nan 0.000 0.448 37 Q N 2.947 122.690 119.800 -0.094 0.000 2.374 37 Q HA 0.241 4.581 4.340 -0.000 0.000 0.250 37 Q C -1.652 174.321 176.000 -0.046 0.000 0.918 37 Q CA -0.625 55.154 55.803 -0.040 0.000 0.778 37 Q CB 1.425 30.133 28.738 -0.050 0.000 1.328 37 Q HN 0.637 nan 8.270 nan 0.000 0.445 38 D N 5.146 125.548 120.400 0.003 0.000 2.389 38 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 38 D C -2.296 174.012 176.300 0.012 0.000 1.128 38 D CA -1.353 52.657 54.000 0.016 0.000 0.884 38 D CB 0.965 41.792 40.800 0.046 0.000 1.194 38 D HN 0.282 nan 8.370 nan 0.000 0.441 39 P HA -0.026 nan 4.420 nan 0.000 0.252 39 P C 0.936 178.244 177.300 0.013 0.000 1.147 39 P CA 1.015 64.126 63.100 0.018 0.000 0.779 39 P CB 0.186 31.909 31.700 0.039 0.000 0.733 40 G N 2.478 111.276 108.800 -0.004 0.000 2.490 40 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.214 40 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.214 40 G C 0.248 175.135 174.900 -0.021 0.000 1.151 40 G CA -0.047 45.047 45.100 -0.009 0.000 0.684 40 G HN 0.466 nan 8.290 nan 0.000 0.518 41 M N 2.746 122.340 119.600 -0.010 0.000 2.167 41 M HA 0.429 4.909 4.480 -0.000 0.000 0.300 41 M C 1.278 177.528 176.300 -0.082 0.000 1.171 41 M CA -0.070 55.221 55.300 -0.016 0.000 1.171 41 M CB 0.310 32.940 32.600 0.049 0.000 1.396 41 M HN 0.551 nan 8.290 nan 0.000 0.466 42 E N 1.186 121.302 120.200 -0.139 0.000 2.435 42 E HA 0.125 4.475 4.350 -0.000 0.000 0.254 42 E C -0.968 175.421 176.600 -0.352 0.000 1.289 42 E CA -0.134 56.126 56.400 -0.233 0.000 0.983 42 E CB 0.078 29.637 29.700 -0.234 0.000 1.010 42 E HN 0.559 nan 8.360 nan 0.000 0.509 43 L N 1.302 122.332 121.223 -0.322 0.000 2.305 43 L HA 0.219 4.559 4.340 -0.000 0.000 0.281 43 L C 0.276 177.000 176.870 -0.243 0.000 1.085 43 L CA -0.385 54.316 54.840 -0.232 0.000 0.813 43 L CB 0.521 42.442 42.059 -0.230 0.000 1.157 43 L HN 0.342 nan 8.230 nan 0.000 0.436 44 H N 4.430 123.610 119.070 0.184 0.000 2.481 44 H HA 0.253 4.809 4.556 0.000 0.000 0.333 44 H C -0.535 174.953 175.328 0.268 0.000 1.066 44 H CA -0.771 55.386 56.048 0.182 0.000 1.209 44 H CB 2.567 32.382 29.762 0.089 0.000 1.445 44 H HN 0.362 nan 8.280 nan 0.000 0.488 45 L N 5.612 127.019 121.223 0.307 0.000 2.360 45 L HA 0.087 4.427 4.340 -0.000 0.000 0.276 45 L C 1.028 177.911 176.870 0.023 0.000 1.121 45 L CA 0.233 55.083 54.840 0.016 0.000 0.845 45 L CB 0.049 42.094 42.059 -0.023 0.000 1.143 45 L HN 0.753 nan 8.230 nan 0.000 0.452 46 I N 2.019 122.581 120.570 -0.012 0.000 3.300 46 I HA 0.203 4.373 4.170 -0.000 0.000 0.279 46 I C 0.285 176.184 176.117 -0.363 0.000 1.172 46 I CA -0.107 61.104 61.300 -0.150 0.000 1.431 46 I CB 0.242 38.170 38.000 -0.119 0.000 1.240 46 I HN 0.515 nan 8.210 nan 0.000 0.453 47 H N 0.535 119.724 119.070 0.197 0.000 2.961 47 H HA 0.519 5.074 4.556 -0.001 0.000 0.371 47 H C -1.814 173.738 175.328 0.374 0.000 1.190 47 H CA -0.549 55.651 56.048 0.252 0.000 1.138 47 H CB 2.324 32.200 29.762 0.190 0.000 1.816 47 H HN 0.261 nan 8.280 nan 0.000 0.551 48 Y N -0.988 119.446 120.300 0.224 0.000 2.552 48 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 48 Y C -1.185 174.615 175.900 -0.166 0.000 1.094 48 Y CA -0.826 57.253 58.100 -0.034 0.000 1.028 48 Y CB 1.854 40.141 38.460 -0.289 0.000 1.321 48 Y HN 0.482 nan 8.280 nan 0.000 0.456 49 S N 2.466 117.893 115.700 -0.455 0.000 2.532 49 S HA 0.401 4.870 4.470 -0.000 0.000 0.299 49 S C -0.724 173.577 174.600 -0.498 0.000 1.105 49 S CA -0.591 57.267 58.200 -0.570 0.000 1.018 49 S CB 0.601 63.359 63.200 -0.736 0.000 1.021 49 S HN 0.804 nan 8.310 nan 0.000 0.483 50 Y N 3.824 123.982 120.300 -0.236 0.000 2.529 50 Y HA 0.301 4.851 4.550 0.000 0.000 0.290 50 Y C 1.797 177.615 175.900 -0.136 0.000 1.177 50 Y CA 0.637 58.651 58.100 -0.143 0.000 1.305 50 Y CB 0.279 38.688 38.460 -0.086 0.000 1.047 50 Y HN 1.050 nan 8.280 nan 0.000 0.522 51 G N -0.741 108.020 108.800 -0.066 0.000 2.250 51 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.189 51 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.189 51 G C 0.447 175.310 174.900 -0.062 0.000 1.298 51 G CA 0.200 45.252 45.100 -0.080 0.000 1.246 51 G HN 0.519 nan 8.290 nan 0.000 0.513 52 V N -1.774 118.125 119.914 -0.026 0.000 0.684 52 V HA -0.389 3.731 4.120 -0.000 0.000 0.092 52 V C 1.241 177.328 176.094 -0.012 0.000 0.942 52 V CA 3.556 65.849 62.300 -0.011 0.000 3.129 52 V CB -1.368 30.454 31.823 -0.001 0.000 0.286 52 V HN 2.474 nan 8.190 nan 0.000 0.241 53 N N 0.503 119.197 118.700 -0.009 0.000 2.390 53 N HA 0.300 5.039 4.740 -0.000 0.000 0.259 53 N C -0.447 175.059 175.510 -0.007 0.000 1.395 53 N CA 0.622 53.669 53.050 -0.004 0.000 0.852 53 N CB 0.886 39.373 38.487 0.000 0.000 1.371 53 N HN 1.150 nan 8.380 nan 0.000 0.491 54 S N 0.097 115.782 115.700 -0.025 0.000 2.449 54 S HA 0.691 5.161 4.470 -0.000 0.000 0.310 54 S C -0.658 173.887 174.600 -0.091 0.000 1.096 54 S CA -0.225 57.951 58.200 -0.040 0.000 1.095 54 S CB 0.537 63.738 63.200 0.002 0.000 1.007 54 S HN 0.234 nan 8.310 nan 0.000 0.474 55 T N 2.123 116.631 114.554 -0.077 0.000 2.937 55 T HA 0.641 4.991 4.350 -0.000 0.000 0.297 55 T C -1.372 173.259 174.700 -0.115 0.000 0.991 55 T CA -0.887 61.179 62.100 -0.056 0.000 0.990 55 T CB 1.447 70.345 68.868 0.050 0.000 0.991 55 T HN 0.545 nan 8.240 nan 0.000 0.440 56 E N 2.021 122.071 120.200 -0.250 0.000 2.312 56 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 56 E C -0.695 175.921 176.600 0.027 0.000 0.894 56 E CA -1.058 55.201 56.400 -0.235 0.000 0.773 56 E CB 2.362 31.699 29.700 -0.605 0.000 1.241 56 E HN 0.512 nan 8.360 nan 0.000 0.432 57 K N 0.267 120.745 120.400 0.129 0.000 2.219 57 K HA 0.472 4.792 4.320 -0.000 0.000 0.258 57 K C 0.568 177.285 176.600 0.195 0.000 1.008 57 K CA -0.051 56.322 56.287 0.142 0.000 0.928 57 K CB 0.600 33.151 32.500 0.084 0.000 0.983 57 K HN 0.605 nan 8.250 nan 0.000 0.484 58 G N -0.285 108.560 108.800 0.074 0.000 2.828 58 G HA2 0.075 4.035 3.960 -0.000 0.000 0.244 58 G HA3 0.075 4.035 3.960 -0.000 0.000 0.244 58 G C -0.255 174.672 174.900 0.043 0.000 1.365 58 G CA -0.557 44.597 45.100 0.090 0.000 1.041 58 G HN 0.729 nan 8.290 nan 0.000 0.560 59 D N -0.990 119.434 120.400 0.041 0.000 2.378 59 D HA -0.035 4.605 4.640 -0.000 0.000 0.227 59 D C 0.339 176.658 176.300 0.032 0.000 1.012 59 D CA 0.142 54.169 54.000 0.045 0.000 0.905 59 D CB 0.493 41.330 40.800 0.062 0.000 0.895 59 D HN 0.004 nan 8.370 nan 0.000 0.532 60 L N 0.827 122.057 121.223 0.012 0.000 2.333 60 L HA 0.253 4.593 4.340 -0.000 0.000 0.280 60 L C -0.487 176.358 176.870 -0.041 0.000 1.004 60 L CA -0.485 54.340 54.840 -0.025 0.000 0.820 60 L CB 2.256 44.299 42.059 -0.027 0.000 1.247 60 L HN -0.335 nan 8.230 nan 0.000 0.416 61 S N 2.804 118.486 115.700 -0.029 0.000 3.729 61 S HA 0.276 4.746 4.470 -0.000 0.000 0.235 61 S C 0.338 174.937 174.600 -0.001 0.000 1.367 61 S CA -0.257 57.934 58.200 -0.015 0.000 0.907 61 S CB -0.248 62.952 63.200 -0.001 0.000 1.471 61 S HN 0.803 nan 8.310 nan 0.000 0.476 62 S N 2.383 118.079 115.700 -0.006 0.000 2.623 62 S HA 0.477 4.947 4.470 -0.000 0.000 0.278 62 S C 0.052 174.696 174.600 0.073 0.000 1.148 62 S CA -0.787 57.441 58.200 0.047 0.000 1.028 62 S CB 0.695 63.927 63.200 0.053 0.000 1.145 62 S HN 0.534 nan 8.310 nan 0.000 0.523 66 T N -1.246 113.176 114.554 -0.219 0.000 2.863 66 T HA 0.832 5.182 4.350 -0.000 0.000 0.285 66 T C -0.086 174.317 174.700 -0.497 0.000 1.009 66 T CA -0.471 61.436 62.100 -0.321 0.000 0.989 66 T CB 1.050 69.814 68.868 -0.173 0.000 1.004 66 T HN 1.972 nan 8.240 nan 0.000 0.455 67 V N 0.166 119.713 119.914 -0.611 0.000 2.815 67 V HA 0.992 5.111 4.120 -0.000 0.000 0.314 67 V C -0.160 175.831 176.094 -0.171 0.000 1.064 67 V CA -0.710 61.303 62.300 -0.480 0.000 0.952 67 V CB 1.394 32.803 31.823 -0.689 0.000 1.020 67 V HN 1.384 nan 8.190 nan 0.000 0.439 68 S N 2.270 117.949 115.700 -0.035 0.000 2.595 68 S HA 0.878 5.348 4.470 -0.000 0.000 0.281 68 S C -0.681 174.072 174.600 0.255 0.000 1.117 68 S CA -0.949 57.303 58.200 0.087 0.000 0.873 68 S CB 2.320 65.534 63.200 0.024 0.000 1.108 68 S HN 1.146 nan 8.310 nan 0.000 0.477 69 R N 1.192 121.807 120.500 0.192 0.000 2.850 69 R HA 0.525 4.865 4.340 -0.000 0.000 0.266 69 R C -0.651 175.694 176.300 0.076 0.000 1.782 69 R CA -0.189 56.014 56.100 0.172 0.000 1.310 69 R CB -0.358 29.988 30.300 0.076 0.000 1.337 69 R HN 0.830 nan 8.270 nan 0.000 0.546 70 I N 0.788 121.401 120.570 0.071 0.000 3.941 70 I HA 0.320 4.490 4.170 -0.000 0.000 0.321 70 I C 0.180 176.308 176.117 0.018 0.000 1.284 70 I CA -0.109 61.209 61.300 0.029 0.000 1.226 70 I CB 0.258 38.265 38.000 0.012 0.000 1.045 70 I HN 0.113 nan 8.210 nan 0.000 0.420 71 R N -0.241 120.284 120.500 0.041 0.000 2.621 71 R HA 0.402 4.742 4.340 -0.000 0.000 0.284 71 R C 0.645 176.992 176.300 0.079 0.000 0.998 71 R CA -0.416 55.709 56.100 0.042 0.000 0.895 71 R CB 1.618 31.922 30.300 0.006 0.000 1.195 71 R HN -0.216 nan 8.270 nan 0.000 0.450 72 T N 1.222 115.806 114.554 0.051 0.000 2.653 72 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 72 T C 0.931 175.667 174.700 0.061 0.000 1.035 72 T CA 2.016 64.135 62.100 0.031 0.000 1.154 72 T CB -0.078 68.800 68.868 0.018 0.000 0.862 72 T HN 0.618 nan 8.240 nan 0.000 0.441 73 E N -0.036 120.243 120.200 0.132 0.000 2.338 73 E HA -0.032 4.318 4.350 -0.000 0.000 0.197 73 E C 0.524 177.164 176.600 0.066 0.000 1.007 73 E CA 0.696 57.175 56.400 0.131 0.000 0.849 73 E CB -0.007 29.827 29.700 0.224 0.000 0.774 73 E HN 0.629 nan 8.360 nan 0.000 0.506 74 H N -0.884 118.230 119.070 0.074 0.000 2.589 74 H HA 0.272 4.827 4.556 -0.000 0.000 0.351 74 H C -1.327 174.151 175.328 0.250 0.000 1.074 74 H CA -0.647 55.481 56.048 0.134 0.000 1.203 74 H CB 1.332 31.154 29.762 0.101 0.000 1.558 74 H HN 0.033 nan 8.280 nan 0.000 0.522 75 F N 4.893 124.935 119.950 0.153 0.000 2.593 75 F HA 0.212 4.740 4.527 0.001 0.000 0.336 75 F C -2.608 173.405 175.800 0.355 0.000 1.491 75 F CA -1.977 56.133 58.000 0.183 0.000 1.114 75 F CB 1.244 40.289 39.000 0.075 0.000 1.468 75 F HN 0.287 nan 8.300 nan 0.000 0.579 76 P HA 0.066 nan 4.420 nan 0.000 0.276 76 P C -0.781 176.443 177.300 -0.127 0.000 1.235 76 P CA 0.033 63.200 63.100 0.112 0.000 0.772 76 P CB 2.195 33.943 31.700 0.079 0.000 0.871 77 L N 4.116 125.155 121.223 -0.307 0.000 2.275 77 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 77 L C -0.238 176.353 176.870 -0.465 0.000 1.046 77 L CA 0.123 54.559 54.840 -0.674 0.000 0.805 77 L CB 0.932 42.147 42.059 -1.406 0.000 1.193 77 L HN 0.348 nan 8.230 nan 0.000 0.426 78 T N 5.430 119.749 114.554 -0.393 0.000 2.807 78 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 78 T C -0.901 173.625 174.700 -0.290 0.000 0.993 78 T CA -0.466 61.464 62.100 -0.284 0.000 0.970 78 T CB 1.692 70.445 68.868 -0.192 0.000 0.950 78 T HN 0.288 nan 8.240 nan 0.000 0.441 79 L N 3.162 124.217 121.223 -0.280 0.000 2.319 79 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 79 L C 0.942 177.706 176.870 -0.177 0.000 1.005 79 L CA -0.306 54.364 54.840 -0.283 0.000 0.828 79 L CB 1.266 43.077 42.059 -0.413 0.000 1.227 79 L HN 0.586 nan 8.230 nan 0.000 0.415 80 E N 1.309 121.435 120.200 -0.123 0.000 2.042 80 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 80 E C 1.461 178.047 176.600 -0.024 0.000 0.974 80 E CA 1.100 57.462 56.400 -0.064 0.000 0.806 80 E CB 0.313 29.986 29.700 -0.044 0.000 0.769 80 E HN 0.730 nan 8.360 nan 0.000 0.451 81 S N -0.275 115.431 115.700 0.010 0.000 2.336 81 S HA 0.142 4.612 4.470 -0.000 0.000 0.216 81 S C 0.322 174.973 174.600 0.085 0.000 1.032 81 S CA 1.074 59.310 58.200 0.059 0.000 0.973 81 S CB -0.150 63.109 63.200 0.099 0.000 0.888 81 S HN 0.387 nan 8.310 nan 0.000 0.455 82 A N 1.288 124.202 122.820 0.157 0.000 2.012 82 A HA -0.029 4.291 4.320 -0.000 0.000 0.504 82 A C 0.051 177.762 177.584 0.212 0.000 0.596 82 A CA 0.750 52.920 52.037 0.222 0.000 0.413 82 A CB -1.591 17.461 19.000 0.087 0.000 2.918 82 A HN 0.810 nan 8.150 nan 0.000 0.406 83 R N 1.729 122.382 120.500 0.254 0.000 2.799 83 R HA 0.774 5.113 4.340 -0.000 0.000 0.270 83 R C -2.680 173.625 176.300 0.008 0.000 1.010 83 R CA -1.585 54.537 56.100 0.036 0.000 0.916 83 R CB 0.668 30.919 30.300 -0.082 0.000 1.228 83 R HN 0.173 nan 8.270 nan 0.000 0.469 84 P HA -0.196 nan 4.420 nan 0.000 0.217 84 P C 1.267 178.575 177.300 0.014 0.000 1.148 84 P CA 1.577 64.702 63.100 0.042 0.000 0.834 84 P CB 0.106 31.827 31.700 0.036 0.000 0.783 85 S N -1.822 113.822 115.700 -0.093 0.000 2.507 85 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 85 S C 1.470 176.026 174.600 -0.073 0.000 0.988 85 S CA 0.814 58.941 58.200 -0.121 0.000 0.944 85 S CB -0.920 62.153 63.200 -0.211 0.000 0.762 85 S HN 0.230 nan 8.310 nan 0.000 0.526 86 H N 0.433 119.566 119.070 0.105 0.000 2.539 86 H HA 0.221 4.776 4.556 -0.000 0.000 0.269 86 H C 0.323 175.786 175.328 0.225 0.000 0.980 86 H CA 0.248 56.395 56.048 0.164 0.000 1.152 86 H CB -0.475 29.358 29.762 0.119 0.000 1.407 86 H HN 0.213 nan 8.280 nan 0.000 0.564 87 T N 2.013 116.720 114.554 0.254 0.000 2.771 87 T HA 0.253 4.603 4.350 -0.000 0.000 0.277 87 T C 0.248 175.059 174.700 0.185 0.000 0.919 87 T CA 0.339 62.575 62.100 0.226 0.000 1.163 87 T CB 0.169 69.142 68.868 0.175 0.000 0.876 87 T HN 0.165 nan 8.240 nan 0.000 0.545 88 S N 2.046 117.872 115.700 0.210 0.000 2.790 88 S HA 0.437 4.907 4.470 -0.000 0.000 0.292 88 S C -1.180 173.443 174.600 0.038 0.000 1.197 88 S CA -0.918 57.298 58.200 0.026 0.000 0.851 88 S CB 1.861 64.913 63.200 -0.247 0.000 1.217 88 S HN 0.673 nan 8.310 nan 0.000 0.526 89 Q N 0.138 119.887 119.800 -0.085 0.000 2.245 89 Q HA 0.525 4.865 4.340 -0.000 0.000 0.256 89 Q C -2.014 173.916 176.000 -0.118 0.000 0.942 89 Q CA -0.314 55.481 55.803 -0.013 0.000 0.896 89 Q CB 0.972 29.701 28.738 -0.015 0.000 1.272 89 Q HN 0.673 nan 8.270 nan 0.000 0.442 90 Y N 2.793 123.171 120.300 0.130 0.000 2.331 90 Y HA 0.427 4.976 4.550 -0.001 0.000 0.334 90 Y C -0.652 175.501 175.900 0.421 0.000 0.960 90 Y CA -0.560 57.695 58.100 0.259 0.000 1.130 90 Y CB 1.423 39.968 38.460 0.142 0.000 1.164 90 Y HN 0.457 nan 8.280 nan 0.000 0.458 91 L N 3.873 125.462 121.223 0.610 0.000 2.325 91 L HA 0.489 4.829 4.340 -0.000 0.000 0.281 91 L C -0.572 176.484 176.870 0.310 0.000 1.004 91 L CA -0.596 54.513 54.840 0.449 0.000 0.823 91 L CB 1.481 43.772 42.059 0.388 0.000 1.236 91 L HN 0.678 nan 8.230 nan 0.000 0.415 92 c N 3.576 122.099 118.600 -0.128 0.000 2.463 92 c HA 0.916 5.486 4.570 -0.000 0.000 0.380 92 c C 0.446 174.383 174.090 -0.255 0.000 1.264 92 c CA -0.144 55.816 56.329 -0.614 0.000 2.161 92 c CB 0.219 42.242 42.510 -0.813 0.000 2.515 92 c HN 0.943 nan 8.230 nan 0.000 0.565 93 A N 3.379 126.043 122.820 -0.260 0.000 2.609 93 A HA 0.913 5.233 4.320 -0.000 0.000 0.291 93 A C -0.760 176.813 177.584 -0.019 0.000 1.096 93 A CA -0.080 51.778 52.037 -0.299 0.000 0.684 93 A CB 1.446 19.881 19.000 -0.940 0.000 1.282 93 A HN 1.699 nan 8.150 nan 0.000 0.412 94 S N -0.154 115.562 115.700 0.027 0.000 2.543 94 S HA 0.749 5.218 4.470 -0.000 0.000 0.271 94 S C -0.521 174.138 174.600 0.098 0.000 1.148 94 S CA 0.118 58.399 58.200 0.135 0.000 0.914 94 S CB 1.184 64.485 63.200 0.168 0.000 1.096 94 S HN 2.083 nan 8.310 nan 0.000 0.471 95 S N 1.216 116.992 115.700 0.127 0.000 2.593 95 S HA 1.001 5.471 4.470 -0.000 0.000 0.297 95 S C 0.203 174.654 174.600 -0.248 0.000 1.112 95 S CA -0.395 57.814 58.200 0.015 0.000 1.043 95 S CB 1.163 64.522 63.200 0.265 0.000 1.054 95 S HN 2.192 nan 8.310 nan 0.000 0.516 96 G N 0.588 109.156 108.800 -0.387 0.000 2.402 96 G HA2 0.387 4.347 3.960 -0.000 0.000 0.301 96 G HA3 0.387 4.347 3.960 -0.000 0.000 0.301 96 G C -1.467 173.052 174.900 -0.635 0.000 1.615 96 G CA -1.048 43.743 45.100 -0.515 0.000 0.889 96 G HN 0.968 nan 8.290 nan 0.000 0.647 97 L N 1.553 122.137 121.223 -1.065 0.000 2.578 97 L HA 0.354 4.694 4.340 -0.000 0.000 0.279 97 L C 1.698 178.456 176.870 -0.187 0.000 1.227 97 L CA 0.350 54.779 54.840 -0.685 0.000 0.900 97 L CB 0.619 42.357 42.059 -0.536 0.000 1.144 97 L HN 0.715 nan 8.230 nan 0.000 0.496 98 R N 2.054 122.509 120.500 -0.075 0.000 2.140 98 R HA 0.127 4.467 4.340 -0.000 0.000 0.200 98 R C 0.145 176.443 176.300 -0.002 0.000 1.069 98 R CA 1.164 57.273 56.100 0.015 0.000 1.088 98 R CB 0.315 30.689 30.300 0.123 0.000 1.012 98 R HN 0.971 nan 8.270 nan 0.000 0.500 99 D N -1.833 118.566 120.400 -0.002 0.000 2.429 99 D HA 0.109 4.748 4.640 -0.000 0.000 0.108 99 D C 1.307 177.614 176.300 0.012 0.000 1.418 99 D CA -0.157 53.846 54.000 0.005 0.000 1.442 99 D CB 0.056 40.864 40.800 0.014 0.000 2.234 99 D HN -0.169 nan 8.370 nan 0.000 0.196 100 R N 0.024 120.536 120.500 0.020 0.000 2.112 100 R HA 0.185 4.525 4.340 -0.000 0.000 0.242 100 R C 1.653 177.979 176.300 0.042 0.000 1.137 100 R CA 2.211 58.327 56.100 0.027 0.000 0.944 100 R CB -0.604 29.710 30.300 0.024 0.000 0.857 100 R HN 0.384 nan 8.270 nan 0.000 0.435 101 G N -2.644 106.192 108.800 0.060 0.000 3.989 101 G HA2 0.045 4.005 3.960 -0.000 0.000 0.183 101 G HA3 0.045 4.005 3.960 -0.000 0.000 0.183 101 G C -0.823 174.188 174.900 0.185 0.000 0.892 101 G CA -0.599 44.564 45.100 0.106 0.000 0.914 101 G HN -0.013 nan 8.290 nan 0.000 0.347 102 L N 2.685 123.993 121.223 0.143 0.000 2.290 102 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 102 L C 0.365 177.372 176.870 0.228 0.000 1.078 102 L CA -1.343 53.606 54.840 0.181 0.000 0.815 102 L CB -0.774 41.339 42.059 0.090 0.000 1.162 102 L HN 0.096 nan 8.230 nan 0.000 0.435 106 Q N 1.383 121.001 119.800 -0.304 0.000 2.322 106 Q HA 0.434 4.774 4.340 -0.000 0.000 0.265 106 Q C -1.787 174.004 176.000 -0.347 0.000 0.985 106 Q CA -0.587 55.074 55.803 -0.236 0.000 0.849 106 Q CB 1.082 29.712 28.738 -0.180 0.000 1.274 106 Q HN 0.456 nan 8.270 nan 0.000 0.449 107 Y N 2.640 122.881 120.300 -0.098 0.000 2.341 107 Y HA 0.443 4.993 4.550 -0.000 0.000 0.338 107 Y C -0.789 175.043 175.900 -0.112 0.000 0.965 107 Y CA -0.566 57.529 58.100 -0.007 0.000 1.108 107 Y CB 1.105 39.582 38.460 0.029 0.000 1.180 107 Y HN 0.520 nan 8.280 nan 0.000 0.458 108 F N 0.903 120.891 119.950 0.063 0.000 2.470 108 F HA 0.688 5.214 4.527 -0.001 0.000 0.329 108 F C 0.987 176.776 175.800 -0.018 0.000 1.072 108 F CA -0.796 57.206 58.000 0.004 0.000 0.989 108 F CB 1.384 40.349 39.000 -0.058 0.000 1.193 108 F HN 0.583 nan 8.300 nan 0.000 0.481 109 G N 1.065 109.945 108.800 0.134 0.000 2.588 109 G HA2 0.364 4.324 3.960 -0.000 0.000 0.278 109 G HA3 0.364 4.324 3.960 -0.000 0.000 0.278 109 G C -2.087 172.843 174.900 0.051 0.000 1.307 109 G CA -0.993 44.130 45.100 0.038 0.000 1.016 109 G HN 0.468 nan 8.290 nan 0.000 0.503 110 P HA 0.201 nan 4.420 nan 0.000 0.231 110 P C 0.791 178.080 177.300 -0.018 0.000 1.168 110 P CA 1.034 64.126 63.100 -0.013 0.000 0.779 110 P CB 0.274 31.957 31.700 -0.029 0.000 0.844 111 G N -1.079 107.738 108.800 0.028 0.000 2.712 111 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 111 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 111 G C -0.798 174.094 174.900 -0.013 0.000 1.321 111 G CA -0.766 44.370 45.100 0.061 0.000 0.813 111 G HN 0.075 nan 8.290 nan 0.000 0.599 112 T N 1.522 116.117 114.554 0.068 0.000 2.809 112 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 112 T C 0.418 175.118 174.700 0.000 0.000 0.992 112 T CA -0.631 61.451 62.100 -0.030 0.000 0.957 112 T CB 1.491 70.390 68.868 0.051 0.000 0.942 112 T HN 0.692 nan 8.240 nan 0.000 0.439 113 R N 3.711 124.099 120.500 -0.187 0.000 2.205 113 R HA 0.369 4.709 4.340 -0.000 0.000 0.342 113 R C -0.825 175.483 176.300 0.014 0.000 1.058 113 R CA -0.636 55.418 56.100 -0.076 0.000 0.904 113 R CB 0.211 30.418 30.300 -0.155 0.000 1.089 113 R HN 0.417 nan 8.270 nan 0.000 0.471 114 L N 3.342 124.670 121.223 0.175 0.000 2.357 114 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 114 L C -0.737 176.289 176.870 0.259 0.000 1.080 114 L CA 0.429 55.392 54.840 0.205 0.000 0.803 114 L CB 2.042 44.227 42.059 0.209 0.000 1.174 114 L HN 0.571 nan 8.230 nan 0.000 0.443 115 T N 3.593 118.305 114.554 0.264 0.000 3.031 115 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 115 T C -1.149 173.646 174.700 0.159 0.000 0.985 115 T CA -0.394 61.828 62.100 0.204 0.000 1.008 115 T CB 1.251 70.197 68.868 0.129 0.000 1.005 115 T HN 0.286 nan 8.240 nan 0.000 0.444 116 V N 3.415 123.428 119.914 0.164 0.000 2.350 116 V HA 0.559 4.679 4.120 -0.000 0.000 0.276 116 V C 0.682 176.867 176.094 0.152 0.000 1.028 116 V CA -0.529 61.858 62.300 0.147 0.000 0.860 116 V CB 1.339 33.252 31.823 0.149 0.000 0.990 116 V HN 0.902 nan 8.190 nan 0.000 0.453 117 T N 2.714 117.362 114.554 0.156 0.000 2.929 117 T HA 0.278 4.628 4.350 -0.000 0.000 0.284 117 T C 1.038 175.809 174.700 0.118 0.000 1.014 117 T CA -0.526 61.677 62.100 0.172 0.000 1.051 117 T CB 1.444 70.456 68.868 0.241 0.000 1.028 117 T HN 0.742 nan 8.240 nan 0.000 0.485 118 E N 1.663 121.920 120.200 0.095 0.000 2.072 118 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 118 E C 0.377 177.012 176.600 0.059 0.000 0.985 118 E CA 1.114 57.553 56.400 0.064 0.000 0.801 118 E CB 0.225 29.951 29.700 0.044 0.000 0.750 118 E HN 0.659 nan 8.360 nan 0.000 0.452 119 D N -1.197 119.242 120.400 0.066 0.000 2.756 119 D HA 0.145 4.785 4.640 -0.000 0.000 0.226 119 D C 0.845 177.204 176.300 0.098 0.000 1.186 119 D CA -0.361 53.677 54.000 0.064 0.000 0.845 119 D CB 1.763 42.581 40.800 0.030 0.000 1.610 119 D HN -0.142 nan 8.370 nan 0.000 0.465 120 L N 2.544 123.842 121.223 0.125 0.000 2.201 120 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 120 L C 2.300 179.309 176.870 0.232 0.000 1.105 120 L CA 0.816 55.775 54.840 0.198 0.000 0.775 120 L CB -0.256 41.960 42.059 0.261 0.000 0.913 120 L HN 0.423 nan 8.230 nan 0.000 0.440 121 K N -0.587 119.897 120.400 0.140 0.000 2.616 121 K HA -0.095 4.225 4.320 -0.000 0.000 0.192 121 K C 1.047 177.615 176.600 -0.053 0.000 1.031 121 K CA 0.697 57.012 56.287 0.048 0.000 1.004 121 K CB -0.216 32.219 32.500 -0.108 0.000 0.810 121 K HN 0.284 nan 8.250 nan 0.000 0.497 122 N N 0.997 119.713 118.700 0.028 0.000 2.354 122 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 122 N C 0.001 175.591 175.510 0.133 0.000 1.021 122 N CA 0.369 53.441 53.050 0.037 0.000 0.887 122 N CB 0.121 38.599 38.487 -0.014 0.000 0.974 122 N HN 0.009 nan 8.380 nan 0.000 0.437 123 V N 2.287 122.279 119.914 0.131 0.000 2.529 123 V HA 0.071 4.191 4.120 -0.000 0.000 0.292 123 V C -0.302 175.711 176.094 -0.135 0.000 1.028 123 V CA 0.363 62.792 62.300 0.214 0.000 1.074 123 V CB -0.370 31.564 31.823 0.185 0.000 0.958 123 V HN -0.040 nan 8.190 nan 0.000 0.481 124 F N 6.053 126.161 119.950 0.263 0.000 2.565 124 F HA 0.576 5.103 4.527 -0.000 0.000 0.313 124 F C -2.126 173.557 175.800 -0.195 0.000 1.091 124 F CA -2.290 55.757 58.000 0.078 0.000 0.915 124 F CB 2.503 41.558 39.000 0.090 0.000 1.208 124 F HN 0.315 nan 8.300 nan 0.000 0.453 125 P HA 0.252 nan 4.420 nan 0.000 0.277 125 P C -2.843 174.232 177.300 -0.375 0.000 1.271 125 P CA -1.829 60.715 63.100 -0.927 0.000 0.795 125 P CB 0.412 31.784 31.700 -0.547 0.000 1.101 126 P HA 0.298 nan 4.420 nan 0.000 0.296 126 P C -0.459 176.815 177.300 -0.043 0.000 1.306 126 P CA -0.286 62.790 63.100 -0.039 0.000 0.818 126 P CB 0.888 32.503 31.700 -0.141 0.000 0.969 127 E N 1.427 121.643 120.200 0.026 0.000 2.331 127 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 127 E C -0.456 176.159 176.600 0.024 0.000 1.036 127 E CA -0.698 55.710 56.400 0.013 0.000 0.864 127 E CB 1.109 30.825 29.700 0.027 0.000 1.035 127 E HN 0.212 nan 8.360 nan 0.000 0.408 128 V N 1.717 121.626 119.914 -0.008 0.000 2.531 128 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 128 V C -0.356 175.718 176.094 -0.034 0.000 1.034 128 V CA -0.692 61.597 62.300 -0.018 0.000 0.865 128 V CB 1.574 33.357 31.823 -0.067 0.000 0.995 128 V HN 0.785 nan 8.190 nan 0.000 0.424 129 A N 4.244 127.057 122.820 -0.013 0.000 2.380 129 A HA 0.941 5.260 4.320 -0.000 0.000 0.315 129 A C -0.991 176.496 177.584 -0.162 0.000 1.101 129 A CA -0.645 51.305 52.037 -0.145 0.000 0.771 129 A CB 1.985 20.847 19.000 -0.230 0.000 1.287 129 A HN 0.624 nan 8.150 nan 0.000 0.436 130 V N 1.280 121.018 119.914 -0.292 0.000 2.581 130 V HA 0.583 4.703 4.120 -0.000 0.000 0.303 130 V C -1.209 174.655 176.094 -0.384 0.000 1.041 130 V CA -0.193 62.024 62.300 -0.139 0.000 0.907 130 V CB 1.254 33.077 31.823 -0.000 0.000 0.994 130 V HN 0.698 nan 8.190 nan 0.000 0.442 131 F N 1.987 121.988 119.950 0.084 0.000 2.507 131 F HA 0.510 5.036 4.527 -0.000 0.000 0.325 131 F C 0.466 176.255 175.800 -0.019 0.000 1.116 131 F CA -0.674 57.350 58.000 0.040 0.000 0.930 131 F CB 1.578 40.592 39.000 0.024 0.000 1.146 131 F HN 0.431 nan 8.300 nan 0.000 0.447 132 E N 3.640 123.904 120.200 0.107 0.000 2.313 132 E HA 0.321 4.671 4.350 -0.000 0.000 0.272 132 E C -2.271 174.201 176.600 -0.213 0.000 1.038 132 E CA -1.903 54.446 56.400 -0.086 0.000 0.863 132 E CB 0.571 30.341 29.700 0.117 0.000 1.060 132 E HN 0.259 nan 8.360 nan 0.000 0.402 133 P HA -0.069 nan 4.420 nan 0.000 0.267 133 P C -0.665 176.486 177.300 -0.249 0.000 1.200 133 P CA -0.019 62.805 63.100 -0.460 0.000 0.772 133 P CB 0.518 31.747 31.700 -0.785 0.000 0.855 134 S N 0.650 116.260 115.700 -0.150 0.000 2.592 134 S HA 0.105 4.575 4.470 -0.000 0.000 0.271 134 S C 1.307 175.883 174.600 -0.040 0.000 1.326 134 S CA -0.308 57.853 58.200 -0.065 0.000 1.024 134 S CB 1.102 64.271 63.200 -0.051 0.000 0.921 134 S HN 0.483 nan 8.310 nan 0.000 0.527 135 E N 2.897 123.104 120.200 0.011 0.000 2.118 135 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 135 E C 1.965 178.582 176.600 0.028 0.000 0.992 135 E CA 1.977 58.400 56.400 0.039 0.000 0.804 135 E CB -0.937 28.796 29.700 0.054 0.000 0.741 135 E HN 0.827 nan 8.360 nan 0.000 0.458 136 A N 0.966 123.793 122.820 0.011 0.000 1.865 136 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 136 A C 2.312 179.906 177.584 0.016 0.000 1.191 136 A CA 1.952 53.994 52.037 0.009 0.000 0.623 136 A CB -0.880 18.107 19.000 -0.021 0.000 0.826 136 A HN 0.501 nan 8.150 nan 0.000 0.444 137 E N -0.339 119.849 120.200 -0.019 0.000 2.077 137 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 137 E C 1.958 178.573 176.600 0.025 0.000 0.989 137 E CA 1.321 57.710 56.400 -0.018 0.000 0.800 137 E CB -0.222 29.434 29.700 -0.073 0.000 0.746 137 E HN 0.671 nan 8.360 nan 0.000 0.452 138 I N 1.109 121.685 120.570 0.011 0.000 2.208 138 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 138 I C 2.534 178.689 176.117 0.064 0.000 1.097 138 I CA 1.588 62.911 61.300 0.037 0.000 1.363 138 I CB -0.241 37.794 38.000 0.058 0.000 1.051 138 I HN 0.148 nan 8.210 nan 0.000 0.413 139 S N -1.745 113.999 115.700 0.073 0.000 2.603 139 S HA -0.099 4.370 4.470 -0.000 0.000 0.220 139 S C 1.573 176.220 174.600 0.078 0.000 0.967 139 S CA 0.388 58.629 58.200 0.069 0.000 0.920 139 S CB -0.341 62.897 63.200 0.064 0.000 0.773 139 S HN 0.554 nan 8.310 nan 0.000 0.529 140 H N 1.684 120.755 119.070 0.001 0.000 2.393 140 H HA 0.152 4.708 4.556 -0.000 0.000 0.307 140 H C 2.111 177.436 175.328 -0.005 0.000 1.038 140 H CA 1.677 57.723 56.048 -0.003 0.000 1.351 140 H CB 0.210 29.966 29.762 -0.010 0.000 1.464 140 H HN 0.520 nan 8.280 nan 0.000 0.575 141 T N -1.952 112.688 114.554 0.144 0.000 3.040 141 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 141 T C 0.264 174.983 174.700 0.032 0.000 1.058 141 T CA 0.192 62.339 62.100 0.079 0.000 0.988 141 T CB 0.322 69.242 68.868 0.087 0.000 0.993 141 T HN 0.382 nan 8.240 nan 0.000 0.519 142 Q N 0.118 119.940 119.800 0.035 0.000 2.494 142 Q HA -0.155 4.185 4.340 -0.000 0.000 0.272 142 Q C -0.536 175.488 176.000 0.039 0.000 1.145 142 Q CA 1.154 56.979 55.803 0.037 0.000 0.943 142 Q CB -2.565 26.189 28.738 0.027 0.000 1.338 142 Q HN 0.692 nan 8.270 nan 0.000 0.492 143 K N -0.679 119.736 120.400 0.025 0.000 2.466 143 K HA 0.906 5.226 4.320 -0.000 0.000 0.260 143 K C -0.991 175.583 176.600 -0.044 0.000 1.011 143 K CA -0.233 56.054 56.287 0.000 0.000 0.871 143 K CB 2.160 34.647 32.500 -0.021 0.000 1.404 143 K HN 0.156 nan 8.250 nan 0.000 0.450 144 A N 0.657 123.418 122.820 -0.099 0.000 2.427 144 A HA 0.616 4.936 4.320 -0.000 0.000 0.298 144 A C -1.308 176.090 177.584 -0.310 0.000 1.036 144 A CA -0.661 51.231 52.037 -0.242 0.000 0.701 144 A CB 1.516 20.324 19.000 -0.321 0.000 1.250 144 A HN 0.500 nan 8.150 nan 0.000 0.412 145 T N 3.049 117.393 114.554 -0.351 0.000 2.892 145 T HA 0.484 4.834 4.350 -0.000 0.000 0.311 145 T C -0.453 174.027 174.700 -0.367 0.000 1.033 145 T CA -0.256 61.647 62.100 -0.328 0.000 0.991 145 T CB 0.284 69.022 68.868 -0.217 0.000 0.981 145 T HN 0.409 nan 8.240 nan 0.000 0.457 146 L N 3.171 124.122 121.223 -0.453 0.000 2.380 146 L HA 0.459 4.799 4.340 -0.000 0.000 0.273 146 L C 0.154 176.975 176.870 -0.082 0.000 1.138 146 L CA -0.117 54.539 54.840 -0.307 0.000 0.832 146 L CB 0.609 42.453 42.059 -0.358 0.000 1.124 146 L HN 0.363 nan 8.230 nan 0.000 0.454 147 V N 1.962 121.965 119.914 0.149 0.000 2.628 147 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 147 V C -0.647 175.729 176.094 0.470 0.000 1.045 147 V CA -0.675 61.793 62.300 0.280 0.000 0.905 147 V CB 2.005 33.910 31.823 0.137 0.000 0.997 147 V HN 0.897 nan 8.190 nan 0.000 0.436 148 c N 6.519 125.399 118.600 0.468 0.000 2.369 148 c HA 0.776 5.346 4.570 -0.000 0.000 0.322 148 c C -0.825 173.395 174.090 0.217 0.000 1.258 148 c CA -0.578 55.915 56.329 0.274 0.000 1.487 148 c CB 0.245 42.720 42.510 -0.058 0.000 2.165 148 c HN 0.768 nan 8.230 nan 0.000 0.483 149 L N 5.696 127.069 121.223 0.250 0.000 2.298 149 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 149 L C 0.432 177.396 176.870 0.158 0.000 1.013 149 L CA 0.233 55.206 54.840 0.222 0.000 0.824 149 L CB 1.416 43.662 42.059 0.312 0.000 1.221 149 L HN 0.856 nan 8.230 nan 0.000 0.418 150 A N 2.625 125.536 122.820 0.151 0.000 2.253 150 A HA 0.722 5.041 4.320 -0.000 0.000 0.316 150 A C -0.059 177.721 177.584 0.327 0.000 1.327 150 A CA -0.336 51.797 52.037 0.159 0.000 0.917 150 A CB 0.105 19.131 19.000 0.044 0.000 1.162 150 A HN 0.639 nan 8.150 nan 0.000 0.535 151 T N -0.708 114.007 114.554 0.268 0.000 2.863 151 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 151 T C 0.643 175.464 174.700 0.201 0.000 1.009 151 T CA -0.034 62.200 62.100 0.224 0.000 0.989 151 T CB 1.495 70.437 68.868 0.123 0.000 1.004 151 T HN 2.244 nan 8.240 nan 0.000 0.455 152 G N 1.916 110.776 108.800 0.100 0.000 2.149 152 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.235 152 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.235 152 G C -0.240 174.728 174.900 0.113 0.000 1.018 152 G CA 0.016 45.120 45.100 0.007 0.000 0.728 152 G HN 1.338 nan 8.290 nan 0.000 0.508 153 F N -0.655 119.380 119.950 0.143 0.000 2.415 153 F HA 0.814 5.341 4.527 -0.000 0.000 0.348 153 F C -0.352 175.715 175.800 0.446 0.000 1.119 153 F CA -2.816 55.309 58.000 0.208 0.000 1.069 153 F CB 1.065 40.148 39.000 0.138 0.000 1.124 153 F HN 0.123 nan 8.300 nan 0.000 0.472 154 Y N 5.836 126.406 120.300 0.449 0.000 2.391 154 Y HA 0.628 5.178 4.550 -0.000 0.000 0.341 154 Y C -2.806 173.359 175.900 0.442 0.000 0.965 154 Y CA -2.653 55.707 58.100 0.433 0.000 1.067 154 Y CB 2.514 41.176 38.460 0.337 0.000 1.199 154 Y HN 0.508 nan 8.280 nan 0.000 0.450 155 P HA 0.105 nan 4.420 nan 0.000 0.284 155 P C -0.831 176.374 177.300 -0.159 0.000 1.292 155 P CA -0.337 62.257 63.100 -0.843 0.000 0.800 155 P CB 0.852 31.812 31.700 -1.233 0.000 1.188 156 D N -0.131 120.063 120.400 -0.344 0.000 2.669 156 D HA -0.065 4.575 4.640 -0.000 0.000 0.229 156 D C -0.807 175.613 176.300 0.201 0.000 1.092 156 D CA 0.504 54.393 54.000 -0.185 0.000 1.175 156 D CB -1.431 38.934 40.800 -0.724 0.000 1.133 156 D HN 0.182 nan 8.370 nan 0.000 0.471 157 H N 0.516 119.513 119.070 -0.122 0.000 2.675 157 H HA 0.507 5.063 4.556 0.000 0.000 0.258 157 H C -0.696 174.322 175.328 -0.516 0.000 1.271 157 H CA -0.661 55.038 56.048 -0.583 0.000 1.462 157 H CB 0.613 30.111 29.762 -0.439 0.000 1.467 157 H HN -0.054 nan 8.280 nan 0.000 0.501 158 V N 2.176 121.786 119.914 -0.507 0.000 3.048 158 V HA 0.316 4.436 4.120 -0.000 0.000 0.303 158 V C -0.776 175.239 176.094 -0.132 0.000 1.214 158 V CA -0.827 61.311 62.300 -0.270 0.000 0.984 158 V CB 3.196 34.750 31.823 -0.448 0.000 1.054 158 V HN 0.617 nan 8.190 nan 0.000 0.430 159 E N 3.249 123.445 120.200 -0.007 0.000 2.279 159 E HA 0.452 4.802 4.350 -0.000 0.000 0.252 159 E C -1.129 175.489 176.600 0.030 0.000 0.894 159 E CA -0.408 56.041 56.400 0.081 0.000 0.785 159 E CB 2.461 32.284 29.700 0.205 0.000 1.237 159 E HN 0.538 nan 8.360 nan 0.000 0.418 160 L N 2.761 123.990 121.223 0.011 0.000 2.350 160 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 160 L C -0.671 176.212 176.870 0.022 0.000 1.099 160 L CA 0.044 54.868 54.840 -0.026 0.000 0.808 160 L CB 0.738 42.764 42.059 -0.054 0.000 1.149 160 L HN 0.562 nan 8.230 nan 0.000 0.442 161 S N 1.898 117.600 115.700 0.005 0.000 2.541 161 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 161 S C -1.565 173.050 174.600 0.024 0.000 1.133 161 S CA -0.847 57.392 58.200 0.065 0.000 0.876 161 S CB 0.890 64.221 63.200 0.218 0.000 1.105 161 S HN 0.593 nan 8.310 nan 0.000 0.470 162 W N 0.824 122.099 121.300 -0.043 0.000 2.433 162 W HA 0.658 5.318 4.660 0.000 0.000 0.315 162 W C -1.391 175.028 176.519 -0.166 0.000 1.087 162 W CA -0.131 57.222 57.345 0.013 0.000 1.205 162 W CB 1.311 30.750 29.460 -0.036 0.000 1.288 162 W HN 0.675 nan 8.180 nan 0.000 0.504 163 W N 3.905 125.363 121.300 0.263 0.000 2.499 163 W HA 0.556 5.216 4.660 -0.000 0.000 0.320 163 W C -1.206 175.419 176.519 0.177 0.000 1.010 163 W CA -0.898 56.541 57.345 0.157 0.000 1.267 163 W CB 1.098 30.606 29.460 0.081 0.000 1.316 163 W HN -0.162 nan 8.180 nan 0.000 0.431 164 V N 4.883 124.950 119.914 0.255 0.000 2.357 164 V HA 0.257 4.377 4.120 -0.000 0.000 0.284 164 V C 0.086 176.249 176.094 0.115 0.000 1.018 164 V CA -1.042 61.339 62.300 0.136 0.000 0.841 164 V CB 1.197 33.089 31.823 0.114 0.000 0.991 164 V HN 0.708 nan 8.190 nan 0.000 0.437 165 N N 3.917 122.665 118.700 0.081 0.000 2.741 165 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 165 N C 1.136 176.722 175.510 0.127 0.000 1.115 165 N CA 1.578 54.673 53.050 0.074 0.000 0.724 165 N CB -1.285 37.233 38.487 0.052 0.000 1.090 165 N HN 1.550 nan 8.380 nan 0.000 0.558 166 G N -1.437 107.497 108.800 0.224 0.000 2.176 166 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.253 166 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.253 166 G C -0.067 175.105 174.900 0.453 0.000 0.979 166 G CA 0.774 46.039 45.100 0.276 0.000 0.641 166 G HN 0.494 nan 8.290 nan 0.000 0.530 167 K N 0.466 121.069 120.400 0.338 0.000 2.259 167 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 167 K C -0.213 176.265 176.600 -0.203 0.000 0.936 167 K CA -0.759 55.622 56.287 0.157 0.000 0.810 167 K CB 2.081 34.623 32.500 0.068 0.000 1.143 167 K HN 0.248 nan 8.250 nan 0.000 0.427 168 E N 2.194 121.916 120.200 -0.796 0.000 2.360 168 E HA 0.141 4.491 4.350 -0.000 0.000 0.269 168 E C -0.647 175.611 176.600 -0.571 0.000 1.022 168 E CA -0.455 55.220 56.400 -1.208 0.000 0.887 168 E CB 0.959 29.828 29.700 -1.384 0.000 0.990 168 E HN 0.367 nan 8.360 nan 0.000 0.426 169 V N 1.869 121.453 119.914 -0.551 0.000 2.960 169 V HA 0.451 4.571 4.120 -0.000 0.000 0.315 169 V C 0.076 175.845 176.094 -0.541 0.000 1.087 169 V CA -0.424 61.677 62.300 -0.332 0.000 0.982 169 V CB 1.886 33.623 31.823 -0.144 0.000 1.039 169 V HN 0.849 nan 8.190 nan 0.000 0.437 170 H N 0.129 119.155 119.070 -0.075 0.000 2.602 170 H HA 0.268 4.824 4.556 -0.000 0.000 0.222 170 H C 1.241 176.533 175.328 -0.059 0.000 0.886 170 H CA 0.610 56.628 56.048 -0.050 0.000 1.008 170 H CB 0.708 30.442 29.762 -0.046 0.000 1.380 170 H HN 0.698 nan 8.280 nan 0.000 0.417 171 S N 0.405 116.128 115.700 0.039 0.000 2.546 171 S HA 0.258 4.728 4.470 -0.000 0.000 0.290 171 S C 1.328 175.876 174.600 -0.086 0.000 1.290 171 S CA 1.068 59.253 58.200 -0.026 0.000 1.069 171 S CB -0.012 63.162 63.200 -0.042 0.000 0.846 171 S HN 0.812 nan 8.310 nan 0.000 0.495 172 G N 2.751 111.496 108.800 -0.091 0.000 2.147 172 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 172 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 172 G C -0.078 174.710 174.900 -0.187 0.000 1.005 172 G CA 0.163 45.181 45.100 -0.137 0.000 0.713 172 G HN 0.988 nan 8.290 nan 0.000 0.515 173 V N -0.458 119.376 119.914 -0.133 0.000 2.581 173 V HA 0.735 4.855 4.120 -0.000 0.000 0.303 173 V C 0.244 176.321 176.094 -0.027 0.000 1.041 173 V CA -0.629 61.590 62.300 -0.135 0.000 0.907 173 V CB 2.028 33.809 31.823 -0.069 0.000 0.994 173 V HN 0.477 nan 8.190 nan 0.000 0.442 174 C N 3.235 122.540 119.300 0.008 0.000 2.535 174 C HA 0.801 5.261 4.460 -0.000 0.000 0.319 174 C C -0.015 175.053 174.990 0.131 0.000 1.171 174 C CA -0.058 58.995 59.018 0.057 0.000 1.394 174 C CB 1.448 29.203 27.740 0.024 0.000 1.990 174 C HN 0.994 nan 8.230 nan 0.000 0.466 175 T N 3.845 118.476 114.554 0.129 0.000 2.886 175 T HA 0.339 4.688 4.350 -0.000 0.000 0.292 175 T C -1.150 173.614 174.700 0.107 0.000 1.012 175 T CA -0.496 61.690 62.100 0.143 0.000 0.982 175 T CB 1.221 70.183 68.868 0.157 0.000 1.018 175 T HN 0.641 nan 8.240 nan 0.000 0.451 176 D N 4.012 124.476 120.400 0.106 0.000 2.493 176 D HA 0.077 4.717 4.640 -0.000 0.000 0.240 176 D C -1.349 175.004 176.300 0.088 0.000 1.142 176 D CA -1.116 52.938 54.000 0.091 0.000 0.872 176 D CB 1.107 41.966 40.800 0.099 0.000 1.173 176 D HN 0.228 nan 8.370 nan 0.000 0.467 177 P HA -0.112 nan 4.420 nan 0.000 0.215 177 P C 0.147 177.492 177.300 0.074 0.000 1.153 177 P CA 1.182 64.321 63.100 0.065 0.000 0.853 177 P CB 0.337 32.065 31.700 0.047 0.000 0.788 178 Q N 0.032 119.878 119.800 0.077 0.000 2.340 178 Q HA 0.344 4.684 4.340 -0.000 0.000 0.259 178 Q C -2.442 173.627 176.000 0.116 0.000 0.964 178 Q CA -2.256 53.599 55.803 0.087 0.000 0.900 178 Q CB 0.431 29.215 28.738 0.076 0.000 1.228 178 Q HN 0.155 nan 8.270 nan 0.000 0.449 179 P HA 0.100 nan 4.420 nan 0.000 0.271 179 P C -0.518 176.914 177.300 0.221 0.000 1.226 179 P CA -0.524 62.693 63.100 0.194 0.000 0.765 179 P CB 0.418 32.217 31.700 0.165 0.000 0.835 180 L N 3.931 125.267 121.223 0.187 0.000 2.331 180 L HA 0.232 4.572 4.340 -0.000 0.000 0.278 180 L C 0.218 177.154 176.870 0.109 0.000 1.106 180 L CA 0.025 54.944 54.840 0.133 0.000 0.824 180 L CB 0.225 42.335 42.059 0.084 0.000 1.142 180 L HN 0.195 nan 8.230 nan 0.000 0.443 181 K N 4.600 125.028 120.400 0.046 0.000 2.322 181 K HA 0.082 4.402 4.320 -0.000 0.000 0.283 181 K C 0.654 177.173 176.600 -0.135 0.000 1.042 181 K CA -0.341 55.866 56.287 -0.133 0.000 0.958 181 K CB 0.924 33.339 32.500 -0.142 0.000 0.984 181 K HN 0.672 nan 8.250 nan 0.000 0.473 182 E N 1.723 121.802 120.200 -0.201 0.000 2.051 182 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 182 E C 0.116 176.640 176.600 -0.128 0.000 0.991 182 E CA 1.293 57.606 56.400 -0.145 0.000 0.799 182 E CB 0.297 29.898 29.700 -0.165 0.000 0.748 182 E HN 0.478 nan 8.360 nan 0.000 0.449 183 Q N 0.317 120.023 119.800 -0.157 0.000 2.907 183 Q HA 0.163 4.503 4.340 -0.000 0.000 0.262 183 Q C -1.931 174.002 176.000 -0.112 0.000 0.997 183 Q CA -1.437 54.293 55.803 -0.122 0.000 0.797 183 Q CB 1.623 30.285 28.738 -0.127 0.000 1.228 183 Q HN 0.103 nan 8.270 nan 0.000 0.466 184 P HA -0.152 nan 4.420 nan 0.000 0.216 184 P C 0.907 178.179 177.300 -0.046 0.000 1.150 184 P CA 1.114 64.177 63.100 -0.061 0.000 0.837 184 P CB 0.367 32.044 31.700 -0.038 0.000 0.786 185 A N -1.168 121.625 122.820 -0.044 0.000 2.167 185 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 185 A C 1.187 178.749 177.584 -0.037 0.000 1.151 185 A CA 0.214 52.231 52.037 -0.033 0.000 0.735 185 A CB -0.883 18.100 19.000 -0.030 0.000 0.802 185 A HN 0.187 nan 8.150 nan 0.000 0.467 186 L N -0.816 120.374 121.223 -0.054 0.000 2.379 186 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 186 L C 0.920 177.756 176.870 -0.057 0.000 1.084 186 L CA -0.202 54.603 54.840 -0.059 0.000 0.802 186 L CB 0.767 42.779 42.059 -0.078 0.000 1.175 186 L HN 0.209 nan 8.230 nan 0.000 0.448 187 N N 0.526 119.198 118.700 -0.047 0.000 2.446 187 N HA -0.028 4.712 4.740 -0.000 0.000 0.179 187 N C -0.275 175.212 175.510 -0.038 0.000 1.054 187 N CA 0.872 53.906 53.050 -0.026 0.000 0.905 187 N CB 0.221 38.701 38.487 -0.012 0.000 0.973 187 N HN 0.697 nan 8.380 nan 0.000 0.448 188 D N -1.178 119.159 120.400 -0.106 0.000 2.804 188 D HA 0.131 4.771 4.640 -0.000 0.000 0.308 188 D C -0.894 175.200 176.300 -0.344 0.000 1.371 188 D CA -0.093 53.773 54.000 -0.223 0.000 0.823 188 D CB 0.427 41.074 40.800 -0.255 0.000 1.126 188 D HN -0.031 nan 8.370 nan 0.000 0.467 189 S N 0.308 115.861 115.700 -0.245 0.000 2.560 189 S HA 0.188 4.658 4.470 -0.000 0.000 0.284 189 S C 0.717 175.103 174.600 -0.356 0.000 1.327 189 S CA -0.333 57.691 58.200 -0.293 0.000 1.055 189 S CB 0.596 63.619 63.200 -0.295 0.000 0.868 189 S HN 0.150 nan 8.310 nan 0.000 0.506 190 R N 1.635 121.975 120.500 -0.266 0.000 2.726 190 R HA 0.374 4.713 4.340 -0.000 0.000 0.272 190 R C -0.836 175.177 176.300 -0.478 0.000 1.097 190 R CA -0.089 55.912 56.100 -0.166 0.000 1.198 190 R CB 0.282 30.517 30.300 -0.109 0.000 1.114 190 R HN 0.619 nan 8.270 nan 0.000 0.550 191 Y N -1.093 118.952 120.300 -0.425 0.000 2.587 191 Y HA 0.659 5.209 4.550 -0.001 0.000 0.337 191 Y C 0.022 175.538 175.900 -0.640 0.000 1.065 191 Y CA -0.947 56.768 58.100 -0.642 0.000 1.126 191 Y CB 2.032 39.923 38.460 -0.949 0.000 1.279 191 Y HN 0.618 nan 8.280 nan 0.000 0.489 192 A N 1.407 124.170 122.820 -0.095 0.000 2.423 192 A HA 0.867 5.187 4.320 -0.000 0.000 0.304 192 A C -2.242 175.533 177.584 0.317 0.000 1.104 192 A CA -0.677 51.444 52.037 0.139 0.000 0.757 192 A CB 1.772 20.822 19.000 0.083 0.000 1.313 192 A HN 0.582 nan 8.150 nan 0.000 0.423 193 L N 1.241 122.690 121.223 0.376 0.000 2.588 193 L HA 0.646 4.986 4.340 -0.000 0.000 0.263 193 L C -0.308 176.681 176.870 0.198 0.000 0.935 193 L CA 0.055 55.075 54.840 0.300 0.000 0.891 193 L CB 1.881 44.156 42.059 0.360 0.000 1.318 193 L HN 1.026 nan 8.230 nan 0.000 0.409 194 S N 2.557 118.351 115.700 0.157 0.000 2.578 194 S HA 0.959 5.429 4.470 -0.000 0.000 0.301 194 S C -0.503 174.194 174.600 0.161 0.000 1.091 194 S CA -0.523 57.762 58.200 0.142 0.000 1.032 194 S CB 1.936 65.199 63.200 0.104 0.000 1.064 194 S HN 0.857 nan 8.310 nan 0.000 0.508 195 S N 0.379 116.211 115.700 0.220 0.000 2.556 195 S HA 0.762 5.232 4.470 -0.000 0.000 0.271 195 S C -1.883 172.951 174.600 0.390 0.000 1.135 195 S CA -0.932 57.464 58.200 0.327 0.000 0.858 195 S CB 1.073 64.542 63.200 0.448 0.000 1.114 195 S HN 0.821 nan 8.310 nan 0.000 0.468 196 R N 1.813 122.457 120.500 0.240 0.000 2.514 196 R HA 0.623 4.963 4.340 -0.000 0.000 0.296 196 R C -1.472 174.607 176.300 -0.369 0.000 1.012 196 R CA -0.638 55.454 56.100 -0.012 0.000 0.897 196 R CB 1.274 31.541 30.300 -0.055 0.000 1.184 196 R HN 0.428 nan 8.270 nan 0.000 0.440 197 L N 1.894 122.572 121.223 -0.907 0.000 2.272 197 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 197 L C -0.632 175.874 176.870 -0.607 0.000 1.032 197 L CA -0.273 53.965 54.840 -1.002 0.000 0.810 197 L CB 1.098 42.146 42.059 -1.685 0.000 1.205 197 L HN 0.629 nan 8.230 nan 0.000 0.422 198 R N 4.485 124.749 120.500 -0.394 0.000 2.445 198 R HA 0.809 5.149 4.340 -0.000 0.000 0.308 198 R C -1.256 174.913 176.300 -0.219 0.000 0.961 198 R CA -0.550 55.382 56.100 -0.281 0.000 0.862 198 R CB 1.517 31.698 30.300 -0.199 0.000 1.144 198 R HN 0.684 nan 8.270 nan 0.000 0.447 199 V N 0.399 120.210 119.914 -0.171 0.000 3.160 199 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 199 V C -0.154 175.944 176.094 0.007 0.000 1.181 199 V CA -0.967 61.280 62.300 -0.089 0.000 1.047 199 V CB 1.724 33.541 31.823 -0.009 0.000 1.068 199 V HN 0.887 nan 8.190 nan 0.000 0.441 200 S N 1.383 117.123 115.700 0.066 0.000 2.573 200 S HA 0.483 4.952 4.470 -0.000 0.000 0.277 200 S C 1.421 176.146 174.600 0.207 0.000 1.346 200 S CA 0.260 58.532 58.200 0.120 0.000 1.034 200 S CB 1.042 64.323 63.200 0.134 0.000 0.879 200 S HN 2.119 nan 8.310 nan 0.000 0.528 201 A N 2.659 125.575 122.820 0.159 0.000 1.908 201 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 201 A C 2.484 180.219 177.584 0.252 0.000 1.181 201 A CA 2.266 54.419 52.037 0.195 0.000 0.627 201 A CB -2.110 16.968 19.000 0.131 0.000 0.818 201 A HN 1.229 nan 8.150 nan 0.000 0.445 202 T N -3.089 111.590 114.554 0.209 0.000 2.684 202 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 202 T C 1.737 176.575 174.700 0.231 0.000 1.036 202 T CA 1.548 63.759 62.100 0.185 0.000 1.148 202 T CB -0.616 68.341 68.868 0.149 0.000 0.863 202 T HN 0.303 nan 8.240 nan 0.000 0.436 203 F N 0.561 120.615 119.950 0.175 0.000 2.216 203 F HA 0.065 4.592 4.527 -0.000 0.000 0.300 203 F C 2.295 178.301 175.800 0.344 0.000 1.085 203 F CA 1.007 59.138 58.000 0.219 0.000 1.326 203 F CB -0.270 38.865 39.000 0.225 0.000 1.027 203 F HN 0.307 nan 8.300 nan 0.000 0.497 204 W N 0.953 122.469 121.300 0.360 0.000 2.467 204 W HA -0.142 4.518 4.660 -0.000 0.000 0.275 204 W C 1.335 177.969 176.519 0.191 0.000 1.239 204 W CA 1.084 58.603 57.345 0.290 0.000 1.266 204 W CB -0.253 29.279 29.460 0.120 0.000 1.112 204 W HN 0.146 nan 8.180 nan 0.000 0.576 205 Q N 0.170 120.008 119.800 0.063 0.000 2.425 205 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 205 Q C 0.208 176.142 176.000 -0.109 0.000 0.933 205 Q CA 0.181 55.947 55.803 -0.061 0.000 0.939 205 Q CB -0.115 28.661 28.738 0.064 0.000 1.044 205 Q HN -0.015 nan 8.270 nan 0.000 0.513 206 N N 1.600 120.224 118.700 -0.126 0.000 2.411 206 N HA 0.044 4.784 4.740 -0.000 0.000 0.259 206 N C -1.868 173.560 175.510 -0.136 0.000 1.103 206 N CA -1.793 51.169 53.050 -0.145 0.000 0.954 206 N CB 1.058 39.415 38.487 -0.216 0.000 1.085 206 N HN -0.111 nan 8.380 nan 0.000 0.485 207 P HA -0.086 nan 4.420 nan 0.000 0.230 207 P C 0.692 178.048 177.300 0.094 0.000 1.158 207 P CA 0.728 63.816 63.100 -0.020 0.000 0.769 207 P CB 0.443 32.102 31.700 -0.068 0.000 0.807 208 R N -0.426 120.090 120.500 0.027 0.000 2.115 208 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 208 R C 0.765 177.137 176.300 0.121 0.000 1.100 208 R CA 0.478 56.631 56.100 0.089 0.000 0.980 208 R CB -1.202 29.090 30.300 -0.012 0.000 0.875 208 R HN 0.271 nan 8.270 nan 0.000 0.445 209 N N 2.010 120.651 118.700 -0.099 0.000 2.452 209 N HA -0.043 4.697 4.740 -0.000 0.000 0.266 209 N C -0.672 174.581 175.510 -0.428 0.000 1.175 209 N CA 0.315 53.160 53.050 -0.341 0.000 0.945 209 N CB 0.470 38.556 38.487 -0.669 0.000 1.063 209 N HN 0.204 nan 8.380 nan 0.000 0.472 210 H N 2.361 121.038 119.070 -0.654 0.000 2.511 210 H HA 0.401 4.956 4.556 -0.000 0.000 0.328 210 H C -1.154 173.785 175.328 -0.649 0.000 1.044 210 H CA -0.589 54.952 56.048 -0.845 0.000 1.212 210 H CB 0.272 29.422 29.762 -1.021 0.000 1.428 210 H HN 0.281 nan 8.280 nan 0.000 0.483 211 F N 4.115 123.717 119.950 -0.580 0.000 2.469 211 F HA 0.489 5.016 4.527 -0.000 0.000 0.332 211 F C 0.237 175.839 175.800 -0.330 0.000 1.103 211 F CA -0.846 57.050 58.000 -0.174 0.000 0.979 211 F CB 1.549 40.636 39.000 0.145 0.000 1.137 211 F HN 0.457 nan 8.300 nan 0.000 0.463 212 R N 2.067 122.670 120.500 0.172 0.000 2.621 212 R HA 0.697 5.037 4.340 -0.000 0.000 0.284 212 R C -1.971 174.387 176.300 0.096 0.000 0.998 212 R CA -0.550 55.604 56.100 0.090 0.000 0.895 212 R CB 1.743 32.103 30.300 0.100 0.000 1.195 212 R HN 0.891 nan 8.270 nan 0.000 0.450 213 c N 5.057 123.541 118.600 -0.193 0.000 2.281 213 c HA 0.527 5.097 4.570 -0.000 0.000 0.325 213 c C -0.824 173.093 174.090 -0.288 0.000 1.282 213 c CA -0.205 55.795 56.329 -0.548 0.000 1.640 213 c CB 0.669 42.625 42.510 -0.923 0.000 2.288 213 c HN 0.939 nan 8.230 nan 0.000 0.507 214 Q N 4.590 124.273 119.800 -0.194 0.000 2.356 214 Q HA 0.779 5.119 4.340 -0.000 0.000 0.270 214 Q C -1.925 174.010 176.000 -0.108 0.000 1.058 214 Q CA -0.764 54.953 55.803 -0.143 0.000 0.802 214 Q CB 1.906 30.535 28.738 -0.182 0.000 1.303 214 Q HN 0.483 nan 8.270 nan 0.000 0.444 215 V N 2.745 122.588 119.914 -0.118 0.000 2.378 215 V HA 0.203 4.323 4.120 -0.000 0.000 0.288 215 V C -0.653 175.391 176.094 -0.083 0.000 1.016 215 V CA -0.618 61.616 62.300 -0.110 0.000 0.840 215 V CB 1.476 33.204 31.823 -0.159 0.000 0.994 215 V HN 0.856 nan 8.190 nan 0.000 0.431 216 Q N 4.672 124.435 119.800 -0.063 0.000 2.389 216 Q HA 0.294 4.634 4.340 -0.000 0.000 0.244 216 Q C -1.035 174.889 176.000 -0.127 0.000 1.056 216 Q CA -0.011 55.726 55.803 -0.109 0.000 0.908 216 Q CB 0.454 29.133 28.738 -0.099 0.000 1.273 216 Q HN 0.580 nan 8.270 nan 0.000 0.471 217 F N 4.446 124.243 119.950 -0.255 0.000 2.410 217 F HA 0.383 4.909 4.527 -0.001 0.000 0.348 217 F C -1.323 174.343 175.800 -0.223 0.000 1.106 217 F CA -0.674 57.208 58.000 -0.196 0.000 1.163 217 F CB 0.572 39.488 39.000 -0.141 0.000 1.129 217 F HN 0.483 nan 8.300 nan 0.000 0.516 218 Y N 5.589 125.372 120.300 -0.862 0.000 2.454 218 Y HA 0.496 5.046 4.550 -0.001 0.000 0.345 218 Y C 0.700 176.001 175.900 -0.997 0.000 0.970 218 Y CA 0.043 57.763 58.100 -0.633 0.000 1.204 218 Y CB 1.026 39.331 38.460 -0.259 0.000 1.122 218 Y HN 0.780 nan 8.280 nan 0.000 0.514 219 G N 2.007 110.486 108.800 -0.536 0.000 3.247 219 G HA2 0.478 4.438 3.960 -0.000 0.000 0.163 219 G HA3 0.478 4.438 3.960 -0.000 0.000 0.163 219 G C -1.126 173.745 174.900 -0.048 0.000 1.206 219 G CA -0.692 44.259 45.100 -0.249 0.000 0.918 219 G HN 0.249 nan 8.290 nan 0.000 0.625 220 L N 1.040 122.254 121.223 -0.015 0.000 2.399 220 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 220 L C 1.160 178.013 176.870 -0.028 0.000 1.114 220 L CA -0.369 54.454 54.840 -0.029 0.000 0.804 220 L CB 1.550 43.556 42.059 -0.088 0.000 1.146 220 L HN 0.571 nan 8.230 nan 0.000 0.451 221 S N 0.082 115.777 115.700 -0.008 0.000 2.580 221 S HA 0.200 4.670 4.470 -0.000 0.000 0.274 221 S C 0.511 175.100 174.600 -0.018 0.000 1.329 221 S CA -0.532 57.665 58.200 -0.006 0.000 1.036 221 S CB 0.607 63.813 63.200 0.011 0.000 0.919 221 S HN 0.595 nan 8.310 nan 0.000 0.515 222 E N 0.943 121.132 120.200 -0.019 0.000 2.428 222 E HA 0.023 4.373 4.350 -0.000 0.000 0.199 222 E C 0.593 177.194 176.600 0.002 0.000 1.172 222 E CA 0.621 57.010 56.400 -0.018 0.000 0.941 222 E CB -0.725 28.965 29.700 -0.018 0.000 1.001 222 E HN 0.785 nan 8.360 nan 0.000 0.501 223 N N -0.032 118.675 118.700 0.010 0.000 2.332 223 N HA -0.009 4.731 4.740 -0.000 0.000 0.190 223 N C -0.334 175.198 175.510 0.037 0.000 1.117 223 N CA -0.158 52.905 53.050 0.022 0.000 0.883 223 N CB 0.551 39.049 38.487 0.018 0.000 1.089 223 N HN -0.006 nan 8.380 nan 0.000 0.480 224 D N 1.363 121.787 120.400 0.040 0.000 2.357 224 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 224 D C -0.078 176.291 176.300 0.115 0.000 1.153 224 D CA 0.417 54.458 54.000 0.069 0.000 0.918 224 D CB 0.573 41.412 40.800 0.065 0.000 1.181 224 D HN 0.173 nan 8.370 nan 0.000 0.435 225 E N 0.621 120.905 120.200 0.139 0.000 2.360 225 E HA 0.130 4.480 4.350 -0.000 0.000 0.269 225 E C -0.457 176.335 176.600 0.320 0.000 1.022 225 E CA 0.134 56.636 56.400 0.169 0.000 0.887 225 E CB 1.363 31.128 29.700 0.108 0.000 0.990 225 E HN 0.433 nan 8.360 nan 0.000 0.426 226 W N 2.778 124.080 121.300 0.004 0.000 3.216 226 W HA 0.062 4.723 4.660 0.002 0.000 0.335 226 W C -0.454 176.064 176.519 -0.001 0.000 1.077 226 W CA -0.460 56.884 57.345 -0.001 0.000 1.252 226 W CB 1.465 30.925 29.460 0.001 0.000 1.312 226 W HN 0.473 nan 8.180 nan 0.000 0.446 227 T N -0.503 113.763 114.554 -0.480 0.000 3.043 227 T HA 0.148 4.498 4.350 -0.000 0.000 0.272 227 T C 0.440 174.837 174.700 -0.506 0.000 0.990 227 T CA -0.069 61.814 62.100 -0.363 0.000 0.897 227 T CB 0.623 69.366 68.868 -0.209 0.000 1.111 227 T HN 0.284 nan 8.240 nan 0.000 0.529 228 Q N 1.829 121.025 119.800 -1.006 0.000 2.454 228 Q HA 0.164 4.504 4.340 -0.000 0.000 0.247 228 Q C 0.463 176.306 176.000 -0.262 0.000 1.028 228 Q CA 0.014 55.403 55.803 -0.690 0.000 0.910 228 Q CB 0.782 28.936 28.738 -0.974 0.000 1.276 228 Q HN 0.251 nan 8.270 nan 0.000 0.489 229 D N 0.910 121.247 120.400 -0.105 0.000 2.117 229 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 229 D C 0.736 177.096 176.300 0.099 0.000 0.982 229 D CA 0.967 54.970 54.000 0.005 0.000 0.828 229 D CB 0.199 41.002 40.800 0.006 0.000 0.967 229 D HN 0.477 nan 8.370 nan 0.000 0.464 230 R N 0.859 121.451 120.500 0.153 0.000 2.840 230 R HA 0.464 4.804 4.340 -0.000 0.000 0.282 230 R C 0.188 176.689 176.300 0.334 0.000 1.133 230 R CA -0.485 55.749 56.100 0.223 0.000 1.208 230 R CB 0.224 30.669 30.300 0.243 0.000 1.160 230 R HN -0.140 nan 8.270 nan 0.000 0.576 231 A N 1.003 123.954 122.820 0.217 0.000 2.401 231 A HA 0.108 4.428 4.320 -0.000 0.000 0.259 231 A C 0.025 177.599 177.584 -0.016 0.000 1.103 231 A CA -0.461 51.651 52.037 0.126 0.000 0.789 231 A CB 0.218 19.244 19.000 0.044 0.000 1.035 231 A HN 0.689 nan 8.150 nan 0.000 0.491 232 K N 3.257 123.491 120.400 -0.276 0.000 2.466 232 K HA 0.071 4.390 4.320 -0.000 0.000 0.278 232 K C -2.223 174.037 176.600 -0.566 0.000 1.048 232 K CA -0.904 54.798 56.287 -0.976 0.000 1.088 232 K CB 0.275 32.286 32.500 -0.816 0.000 0.884 232 K HN 0.368 nan 8.250 nan 0.000 0.478 233 P HA 0.045 nan 4.420 nan 0.000 0.256 233 P C -0.379 176.876 177.300 -0.074 0.000 1.689 233 P CA -0.428 62.531 63.100 -0.235 0.000 1.124 233 P CB 0.242 31.832 31.700 -0.184 0.000 1.766 234 V N 0.589 120.468 119.914 -0.058 0.000 3.295 234 V HA 0.472 4.592 4.120 -0.000 0.000 0.308 234 V C 0.504 176.654 176.094 0.094 0.000 1.068 234 V CA -0.584 61.707 62.300 -0.016 0.000 1.062 234 V CB -0.200 31.584 31.823 -0.064 0.000 1.162 234 V HN 0.270 nan 8.190 nan 0.000 0.456 235 T N 3.575 118.129 114.554 0.000 0.000 2.902 235 T HA 0.432 4.781 4.350 -0.000 0.000 0.301 235 T C -0.092 174.585 174.700 -0.038 0.000 1.012 235 T CA 0.205 62.263 62.100 -0.070 0.000 1.151 235 T CB -0.286 68.505 68.868 -0.128 0.000 0.946 235 T HN 1.064 nan 8.240 nan 0.000 0.542 236 Q N 1.274 121.057 119.800 -0.029 0.000 2.721 236 Q HA 0.523 4.863 4.340 -0.000 0.000 0.282 236 Q C -1.864 174.108 176.000 -0.045 0.000 0.932 236 Q CA -1.013 54.774 55.803 -0.026 0.000 0.816 236 Q CB 0.880 29.628 28.738 0.016 0.000 1.506 236 Q HN 0.540 nan 8.270 nan 0.000 0.399 237 I N 1.421 121.945 120.570 -0.077 0.000 2.385 237 I HA 0.534 4.704 4.170 -0.000 0.000 0.294 237 I C -0.584 175.482 176.117 -0.085 0.000 0.988 237 I CA -1.149 60.096 61.300 -0.093 0.000 1.265 237 I CB 1.786 39.710 38.000 -0.127 0.000 1.388 237 I HN 0.394 nan 8.210 nan 0.000 0.480 238 V N 4.647 124.507 119.914 -0.090 0.000 2.555 238 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 238 V C -0.155 175.874 176.094 -0.109 0.000 1.038 238 V CA -0.370 61.874 62.300 -0.092 0.000 0.887 238 V CB 1.797 33.565 31.823 -0.091 0.000 0.991 238 V HN 0.777 nan 8.190 nan 0.000 0.434 239 S N 2.051 117.691 115.700 -0.101 0.000 2.548 239 S HA 0.927 5.397 4.470 -0.000 0.000 0.286 239 S C -0.501 174.047 174.600 -0.087 0.000 1.098 239 S CA -0.388 57.746 58.200 -0.110 0.000 0.930 239 S CB 2.013 65.144 63.200 -0.115 0.000 1.070 239 S HN 1.179 nan 8.310 nan 0.000 0.480 240 A N 2.096 124.858 122.820 -0.097 0.000 2.515 240 A HA 0.837 5.156 4.320 -0.000 0.000 0.298 240 A C -0.814 176.733 177.584 -0.062 0.000 1.059 240 A CA -0.782 51.210 52.037 -0.074 0.000 0.698 240 A CB 1.365 20.308 19.000 -0.095 0.000 1.289 240 A HN 0.828 nan 8.150 nan 0.000 0.404 241 E N 0.328 120.510 120.200 -0.029 0.000 2.431 241 E HA 0.865 5.215 4.350 -0.000 0.000 0.268 241 E C -0.687 175.900 176.600 -0.021 0.000 0.953 241 E CA -1.007 55.358 56.400 -0.057 0.000 0.810 241 E CB 2.138 31.795 29.700 -0.070 0.000 1.369 241 E HN 1.559 nan 8.360 nan 0.000 0.440 242 A N 0.116 122.871 122.820 -0.108 0.000 2.566 242 A HA 0.507 4.827 4.320 -0.000 0.000 0.297 242 A C -2.282 175.255 177.584 -0.078 0.000 1.059 242 A CA -0.831 51.249 52.037 0.072 0.000 0.691 242 A CB 0.712 19.891 19.000 0.299 0.000 1.282 242 A HN 0.577 nan 8.150 nan 0.000 0.401 243 W N 0.876 122.234 121.300 0.097 0.000 2.512 243 W HA 0.533 5.193 4.660 -0.000 0.000 0.335 243 W C 1.018 177.405 176.519 -0.220 0.000 1.088 243 W CA 0.108 57.460 57.345 0.011 0.000 1.236 243 W CB 1.767 31.239 29.460 0.019 0.000 1.307 243 W HN 1.071 nan 8.180 nan 0.000 0.567 244 G N 3.179 111.971 108.800 -0.014 0.000 2.272 244 G HA2 0.094 4.054 3.960 -0.000 0.000 0.274 244 G HA3 0.094 4.054 3.960 -0.000 0.000 0.274 244 G C -0.139 174.466 174.900 -0.491 0.000 1.136 244 G CA -0.463 44.346 45.100 -0.484 0.000 1.098 244 G HN 0.369 nan 8.290 nan 0.000 0.425 245 R N 2.181 122.186 120.500 -0.825 0.000 2.438 245 R HA 0.404 4.744 4.340 -0.000 0.000 0.287 245 R C 1.383 177.554 176.300 -0.215 0.000 1.077 245 R CA 0.316 56.231 56.100 -0.308 0.000 1.034 245 R CB 0.870 31.162 30.300 -0.013 0.000 0.993 245 R HN 0.462 nan 8.270 nan 0.000 0.459 246 A N 2.944 125.715 122.820 -0.081 0.000 2.239 246 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 246 A C 0.002 177.599 177.584 0.021 0.000 1.171 246 A CA 0.622 52.636 52.037 -0.038 0.000 0.768 246 A CB -0.694 18.290 19.000 -0.027 0.000 0.790 246 A HN 0.875 nan 8.150 nan 0.000 0.478 247 D N 0.000 120.441 120.400 0.068 0.000 6.856 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 247 D CA 0.000 54.070 54.000 0.117 0.000 0.868 247 D CB 0.000 40.890 40.800 0.150 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683