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 1r53_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTFGKLFRV TTYGESHCKS VGCIVDGVPP GMSLTEADIQ PQLTRRRPXX DATA SEQUENCE XXXXXXXXXX DRVEIQSGTE FGKTLGTPIA MMIKNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRETI GRVASGAIAE KFLAQNSNVE DATA SEQUENCE IVAFVTQIGE IKMNRDSFDP EFQHLLNTIT REKVDSMGPI RCPDASVAGL DATA SEQUENCE MVKEIEKYRG NKDSIGGVVT CVVRNLPTGL GEPCFDKLEA MLAHAMLSIP DATA SEQUENCE ASKGFEIGSG FQGVSVPGSK HNDPFYXXXX XXXXRTKTNN SGGVQGGISN DATA SEQUENCE GENIYFSVPF KSVXXXXXXX XXXXXXXXXX XXXXXXRHDP AVTPRAIPIV DATA SEQUENCE EAMTALVLAD ALLIQKARDF S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 S N 0.218 115.963 115.700 0.075 0.000 2.574 2 S HA 0.275 4.750 4.470 0.009 0.000 0.242 2 S C -0.098 174.568 174.600 0.110 0.000 0.982 2 S CA -0.022 58.231 58.200 0.088 0.000 0.977 2 S CB -0.072 63.173 63.200 0.076 0.000 0.814 2 S HN 0.521 nan 8.310 nan 0.000 0.464 3 T N 1.979 116.601 114.554 0.113 0.000 2.824 3 T HA 0.565 4.921 4.350 0.009 0.000 0.280 3 T C -1.094 173.724 174.700 0.196 0.000 0.995 3 T CA -0.258 61.919 62.100 0.128 0.000 1.009 3 T CB 0.906 69.814 68.868 0.067 0.000 0.955 3 T HN 0.242 nan 8.240 nan 0.000 0.452 4 F N 1.965 121.953 119.950 0.064 0.000 2.529 4 F HA 0.654 5.187 4.527 0.009 0.000 0.320 4 F C 0.344 176.191 175.800 0.078 0.000 1.118 4 F CA 0.237 58.286 58.000 0.083 0.000 0.915 4 F CB 1.260 40.318 39.000 0.097 0.000 1.161 4 F HN 0.944 nan 8.300 nan 0.000 0.445 5 G N 4.748 113.194 108.800 -0.591 0.000 2.662 5 G HA2 -0.141 3.825 3.960 0.009 0.000 0.686 5 G HA3 -0.141 3.825 3.960 0.009 0.000 0.686 5 G C -0.626 174.167 174.900 -0.179 0.000 1.271 5 G CA -0.150 44.745 45.100 -0.342 0.000 0.816 5 G HN 0.968 nan 8.290 nan 0.000 0.608 6 K N -0.551 119.777 120.400 -0.120 0.000 2.266 6 K HA 0.397 4.722 4.320 0.009 0.000 0.209 6 K C 2.079 178.657 176.600 -0.037 0.000 1.065 6 K CA 0.581 56.819 56.287 -0.080 0.000 0.946 6 K CB -0.040 32.412 32.500 -0.080 0.000 1.069 6 K HN 0.442 nan 8.250 nan 0.000 0.472 7 L N -0.525 120.698 121.223 0.000 0.000 2.467 7 L HA 0.255 4.601 4.340 0.009 0.000 0.213 7 L C 0.356 177.242 176.870 0.026 0.000 1.053 7 L CA -0.173 54.671 54.840 0.007 0.000 0.847 7 L CB 0.418 42.493 42.059 0.026 0.000 1.075 7 L HN 0.013 nan 8.230 nan 0.000 0.479 8 F N 2.083 122.007 119.950 -0.043 0.000 2.313 8 F HA 0.402 4.934 4.527 0.009 0.000 0.369 8 F C 0.313 176.117 175.800 0.006 0.000 1.109 8 F CA -0.493 57.490 58.000 -0.029 0.000 1.132 8 F CB 0.345 39.345 39.000 0.000 0.000 1.291 8 F HN -0.174 nan 8.300 nan 0.000 0.496 9 R N 4.268 124.750 120.500 -0.030 0.000 2.562 9 R HA 0.689 5.035 4.340 0.009 0.000 0.298 9 R C -1.591 174.743 176.300 0.057 0.000 0.961 9 R CA -1.060 55.065 56.100 0.041 0.000 0.881 9 R CB 2.531 32.813 30.300 -0.030 0.000 1.159 9 R HN 0.432 nan 8.270 nan 0.000 0.450 10 V N 2.407 122.420 119.914 0.165 0.000 2.588 10 V HA 0.491 4.617 4.120 0.009 0.000 0.304 10 V C -1.016 175.157 176.094 0.132 0.000 1.042 10 V CA -0.223 62.160 62.300 0.139 0.000 0.877 10 V CB 2.362 34.293 31.823 0.180 0.000 0.996 10 V HN 0.761 nan 8.190 nan 0.000 0.425 11 T N 5.087 119.698 114.554 0.095 0.000 2.779 11 T HA 0.605 4.961 4.350 0.009 0.000 0.280 11 T C -0.058 174.712 174.700 0.116 0.000 0.987 11 T CA -0.203 61.956 62.100 0.099 0.000 0.966 11 T CB 1.301 70.214 68.868 0.074 0.000 0.933 11 T HN 1.004 nan 8.240 nan 0.000 0.442 12 T N 0.666 115.287 114.554 0.112 0.000 2.949 12 T HA 0.829 5.185 4.350 0.009 0.000 0.287 12 T C -0.951 173.851 174.700 0.169 0.000 1.034 12 T CA -0.863 61.293 62.100 0.094 0.000 1.018 12 T CB 1.288 70.171 68.868 0.025 0.000 1.135 12 T HN 0.702 nan 8.240 nan 0.000 0.532 13 Y N -2.319 117.988 120.300 0.012 0.000 2.624 13 Y HA 0.712 5.263 4.550 0.002 0.000 0.334 13 Y C -0.489 175.413 175.900 0.003 0.000 1.155 13 Y CA -0.701 57.404 58.100 0.008 0.000 1.046 13 Y CB 1.015 39.479 38.460 0.006 0.000 1.316 13 Y HN 1.401 nan 8.280 nan 0.000 0.457 14 G N 1.853 110.711 108.800 0.098 0.000 2.957 14 G HA2 0.331 4.296 3.960 0.009 0.000 0.636 14 G HA3 0.331 4.296 3.960 0.009 0.000 0.636 14 G C -1.722 173.181 174.900 0.005 0.000 1.401 14 G CA -1.038 44.064 45.100 0.003 0.000 0.941 14 G HN 0.770 nan 8.290 nan 0.000 0.610 15 E N 0.480 120.693 120.200 0.023 0.000 2.285 15 E HA 0.724 5.079 4.350 0.009 0.000 0.254 15 E C 1.779 178.352 176.600 -0.045 0.000 1.011 15 E CA -0.130 56.271 56.400 0.003 0.000 0.873 15 E CB 0.961 30.684 29.700 0.038 0.000 1.229 15 E HN 0.756 nan 8.360 nan 0.000 0.422 16 S N 0.003 115.646 115.700 -0.095 0.000 2.353 16 S HA -0.188 4.288 4.470 0.009 0.000 0.222 16 S C 0.773 175.173 174.600 -0.334 0.000 1.035 16 S CA 1.190 59.227 58.200 -0.273 0.000 1.025 16 S CB -0.335 62.607 63.200 -0.430 0.000 0.902 16 S HN 0.493 nan 8.310 nan 0.000 0.440 17 H N 1.376 120.453 119.070 0.011 0.000 2.507 17 H HA 0.468 5.028 4.556 0.007 0.000 0.271 17 H C 0.296 175.636 175.328 0.020 0.000 1.224 17 H CA -0.200 55.856 56.048 0.013 0.000 1.000 17 H CB -0.450 29.318 29.762 0.011 0.000 1.663 17 H HN 0.600 nan 8.280 nan 0.000 0.548 18 C N -1.629 117.723 119.300 0.087 0.000 2.822 18 C HA 0.423 4.889 4.460 0.009 0.000 0.341 18 C C 1.840 176.874 174.990 0.072 0.000 1.301 18 C CA -0.956 58.112 59.018 0.083 0.000 1.706 18 C CB 2.420 30.213 27.740 0.089 0.000 2.178 18 C HN 0.316 nan 8.230 nan 0.000 0.481 19 K N 0.780 121.226 120.400 0.077 0.000 2.097 19 K HA 0.017 4.343 4.320 0.009 0.000 0.206 19 K C 0.837 177.485 176.600 0.081 0.000 1.049 19 K CA 1.991 58.320 56.287 0.069 0.000 0.933 19 K CB -0.117 32.419 32.500 0.060 0.000 0.717 19 K HN 0.954 nan 8.250 nan 0.000 0.442 20 S N -1.257 114.520 115.700 0.128 0.000 2.615 20 S HA 0.481 4.957 4.470 0.009 0.000 0.269 20 S C -0.806 173.852 174.600 0.097 0.000 1.161 20 S CA -1.016 57.259 58.200 0.124 0.000 0.817 20 S CB 1.714 65.020 63.200 0.177 0.000 1.131 20 S HN -0.024 nan 8.310 nan 0.000 0.467 21 V N -1.702 118.128 119.914 -0.140 0.000 2.914 21 V HA 1.077 5.203 4.120 0.009 0.000 0.314 21 V C 0.210 175.849 176.094 -0.758 0.000 1.084 21 V CA 0.330 62.305 62.300 -0.543 0.000 0.963 21 V CB 1.032 32.674 31.823 -0.301 0.000 1.025 21 V HN 2.046 nan 8.190 nan 0.000 0.432 22 G N 0.392 108.447 108.800 -1.241 0.000 2.364 22 G HA2 0.707 4.673 3.960 0.009 0.000 0.286 22 G HA3 0.707 4.673 3.960 0.009 0.000 0.286 22 G C -0.758 173.929 174.900 -0.354 0.000 1.241 22 G CA 0.251 44.980 45.100 -0.618 0.000 0.887 22 G HN 2.295 nan 8.290 nan 0.000 0.484 23 C N -1.501 117.811 119.300 0.020 0.000 3.275 23 C HA 0.824 5.290 4.460 0.009 0.000 0.340 23 C C -1.134 173.933 174.990 0.128 0.000 1.366 23 C CA -1.130 57.953 59.018 0.109 0.000 1.227 23 C CB 0.601 28.365 27.740 0.040 0.000 1.512 23 C HN 0.911 nan 8.230 nan 0.000 0.461 24 I N 1.774 122.403 120.570 0.099 0.000 2.418 24 I HA 0.559 4.735 4.170 0.009 0.000 0.287 24 I C -0.604 175.520 176.117 0.012 0.000 1.008 24 I CA -0.611 60.717 61.300 0.047 0.000 1.104 24 I CB 1.927 39.947 38.000 0.034 0.000 1.264 24 I HN 0.589 nan 8.210 nan 0.000 0.438 25 V N 4.782 124.679 119.914 -0.029 0.000 2.370 25 V HA 0.399 4.524 4.120 0.009 0.000 0.283 25 V C -0.597 175.384 176.094 -0.189 0.000 1.023 25 V CA -0.369 61.871 62.300 -0.101 0.000 0.857 25 V CB 1.708 33.473 31.823 -0.097 0.000 0.985 25 V HN 0.612 nan 8.190 nan 0.000 0.443 26 D N 2.808 123.061 120.400 -0.246 0.000 2.646 26 D HA 0.636 5.282 4.640 0.009 0.000 0.245 26 D C 0.679 176.762 176.300 -0.362 0.000 1.099 26 D CA 0.698 54.557 54.000 -0.234 0.000 0.849 26 D CB 1.975 42.693 40.800 -0.137 0.000 1.448 26 D HN 0.785 nan 8.370 nan 0.000 0.489 27 G N 1.732 110.337 108.800 -0.325 0.000 2.159 27 G HA2 -0.197 3.768 3.960 0.009 0.000 0.227 27 G HA3 -0.197 3.768 3.960 0.009 0.000 0.227 27 G C 0.144 174.776 174.900 -0.447 0.000 0.986 27 G CA 0.096 44.998 45.100 -0.331 0.000 0.651 27 G HN 0.570 nan 8.290 nan 0.000 0.523 28 V N 3.309 122.913 119.914 -0.518 0.000 2.529 28 V HA 0.320 4.445 4.120 0.009 0.000 0.292 28 V C -0.735 175.211 176.094 -0.246 0.000 1.028 28 V CA -0.833 61.221 62.300 -0.410 0.000 1.074 28 V CB 0.704 32.355 31.823 -0.285 0.000 0.958 28 V HN 0.324 nan 8.190 nan 0.000 0.481 29 P HA 0.154 nan 4.420 nan 0.000 0.267 29 P C -2.572 174.692 177.300 -0.060 0.000 1.200 29 P CA -1.018 62.008 63.100 -0.123 0.000 0.772 29 P CB -0.068 31.582 31.700 -0.083 0.000 0.855 30 P HA 0.077 nan 4.420 nan 0.000 0.272 30 P C 0.858 178.167 177.300 0.015 0.000 1.230 30 P CA 0.620 63.711 63.100 -0.015 0.000 0.788 30 P CB 0.179 31.869 31.700 -0.017 0.000 0.949 31 G N 0.141 108.956 108.800 0.025 0.000 2.157 31 G HA2 -0.230 3.736 3.960 0.009 0.000 0.239 31 G HA3 -0.230 3.736 3.960 0.009 0.000 0.239 31 G C -0.035 174.900 174.900 0.057 0.000 0.982 31 G CA 0.125 45.251 45.100 0.042 0.000 0.650 31 G HN 0.642 nan 8.290 nan 0.000 0.527 32 M N 1.927 121.564 119.600 0.062 0.000 2.300 32 M HA 0.628 5.114 4.480 0.009 0.000 0.348 32 M C 0.307 176.648 176.300 0.070 0.000 1.151 32 M CA -0.457 54.893 55.300 0.083 0.000 1.046 32 M CB 1.125 33.796 32.600 0.119 0.000 1.647 32 M HN 0.089 nan 8.290 nan 0.000 0.451 33 S N 4.873 120.615 115.700 0.070 0.000 2.533 33 S HA 0.443 4.919 4.470 0.009 0.000 0.282 33 S C -0.721 173.917 174.600 0.063 0.000 1.304 33 S CA -0.453 57.784 58.200 0.062 0.000 1.063 33 S CB 0.317 63.552 63.200 0.057 0.000 0.881 33 S HN 0.581 nan 8.310 nan 0.000 0.493 34 L N 3.707 124.963 121.223 0.054 0.000 2.676 34 L HA 0.567 4.913 4.340 0.009 0.000 0.262 34 L C -0.305 176.589 176.870 0.040 0.000 0.932 34 L CA 0.113 54.984 54.840 0.051 0.000 0.932 34 L CB 1.683 43.773 42.059 0.052 0.000 1.355 34 L HN 0.833 nan 8.230 nan 0.000 0.421 35 T N -0.335 114.243 114.554 0.039 0.000 2.716 35 T HA 0.507 4.863 4.350 0.009 0.000 0.286 35 T C 0.586 175.304 174.700 0.030 0.000 1.052 35 T CA -0.335 61.784 62.100 0.032 0.000 1.024 35 T CB 1.293 70.180 68.868 0.033 0.000 1.349 35 T HN 0.452 nan 8.240 nan 0.000 0.525 36 E N 0.298 120.513 120.200 0.025 0.000 2.267 36 E HA 0.067 4.422 4.350 0.009 0.000 0.197 36 E C 2.133 178.747 176.600 0.023 0.000 0.998 36 E CA 1.417 57.831 56.400 0.022 0.000 0.830 36 E CB -0.571 29.140 29.700 0.018 0.000 0.751 36 E HN 0.711 nan 8.360 nan 0.000 0.491 37 A N 0.839 123.673 122.820 0.024 0.000 2.066 37 A HA -0.148 4.178 4.320 0.009 0.000 0.218 37 A C 1.410 179.009 177.584 0.026 0.000 1.157 37 A CA 1.196 53.247 52.037 0.023 0.000 0.670 37 A CB -0.100 18.914 19.000 0.022 0.000 0.804 37 A HN 0.105 nan 8.150 nan 0.000 0.453 38 D N -0.549 119.870 120.400 0.032 0.000 2.348 38 D HA 0.004 4.650 4.640 0.009 0.000 0.216 38 D C 1.327 177.649 176.300 0.037 0.000 0.970 38 D CA 0.909 54.932 54.000 0.037 0.000 0.889 38 D CB 0.137 40.966 40.800 0.048 0.000 0.912 38 D HN 0.540 nan 8.370 nan 0.000 0.524 39 I N -0.248 120.341 120.570 0.032 0.000 3.616 39 I HA -0.078 4.097 4.170 0.009 0.000 0.296 39 I C 2.211 178.341 176.117 0.020 0.000 1.226 39 I CA 0.130 61.448 61.300 0.030 0.000 1.394 39 I CB 0.285 38.303 38.000 0.030 0.000 1.171 39 I HN -0.272 nan 8.210 nan 0.000 0.442 40 Q N 1.489 121.299 119.800 0.017 0.000 2.084 40 Q HA -0.130 4.216 4.340 0.009 0.000 0.202 40 Q C -0.671 175.335 176.000 0.009 0.000 0.978 40 Q CA 2.198 58.008 55.803 0.011 0.000 0.844 40 Q CB -1.180 27.564 28.738 0.010 0.000 0.898 40 Q HN 0.244 nan 8.270 nan 0.000 0.426 41 P HA -0.186 nan 4.420 nan 0.000 0.216 41 P C 0.781 178.086 177.300 0.007 0.000 1.157 41 P CA 1.650 64.756 63.100 0.009 0.000 0.880 41 P CB 0.014 31.722 31.700 0.012 0.000 0.791 42 Q N -1.225 118.581 119.800 0.010 0.000 2.172 42 Q HA -0.038 4.308 4.340 0.009 0.000 0.200 42 Q C 2.185 178.185 176.000 0.001 0.000 0.964 42 Q CA 1.036 56.844 55.803 0.008 0.000 0.855 42 Q CB -0.786 27.961 28.738 0.015 0.000 0.918 42 Q HN 0.242 nan 8.270 nan 0.000 0.444 43 L N -0.383 120.840 121.223 0.000 0.000 2.056 43 L HA -0.155 4.191 4.340 0.009 0.000 0.207 43 L C 2.153 179.018 176.870 -0.009 0.000 1.078 43 L CA 1.271 56.107 54.840 -0.007 0.000 0.749 43 L CB -0.605 41.450 42.059 -0.007 0.000 0.901 43 L HN 0.251 nan 8.230 nan 0.000 0.433 44 T N -0.517 114.034 114.554 -0.005 0.000 2.759 44 T HA -0.204 4.152 4.350 0.009 0.000 0.269 44 T C 1.911 176.607 174.700 -0.008 0.000 1.042 44 T CA 1.226 63.322 62.100 -0.006 0.000 1.140 44 T CB -0.217 68.650 68.868 -0.002 0.000 0.864 44 T HN 0.287 nan 8.240 nan 0.000 0.455 45 R N 0.681 121.178 120.500 -0.006 0.000 2.293 45 R HA 0.058 4.404 4.340 0.009 0.000 0.219 45 R C 2.394 178.684 176.300 -0.016 0.000 1.091 45 R CA 0.604 56.700 56.100 -0.008 0.000 1.004 45 R CB -0.149 30.149 30.300 -0.003 0.000 0.865 45 R HN 0.373 nan 8.270 nan 0.000 0.469 46 R N 0.379 120.867 120.500 -0.020 0.000 2.293 46 R HA -0.036 4.310 4.340 0.009 0.000 0.219 46 R C 0.328 176.610 176.300 -0.031 0.000 1.091 46 R CA 0.833 56.915 56.100 -0.030 0.000 1.004 46 R CB 0.009 30.290 30.300 -0.031 0.000 0.865 46 R HN 0.049 nan 8.270 nan 0.000 0.469 47 R N 1.113 121.600 120.500 -0.023 0.000 2.288 47 R HA 0.263 4.608 4.340 0.009 0.000 0.326 47 R C -2.299 173.992 176.300 -0.016 0.000 0.959 47 R CA -1.926 54.162 56.100 -0.020 0.000 0.834 47 R CB 1.190 31.481 30.300 -0.016 0.000 1.157 47 R HN -0.065 nan 8.270 nan 0.000 0.470 62 R N -0.359 120.136 120.500 -0.007 0.000 4.494 62 R HA 0.663 5.009 4.340 0.009 0.000 0.124 62 R C -0.547 175.753 176.300 -0.000 0.000 1.588 62 R CA -0.281 55.818 56.100 -0.001 0.000 1.083 62 R CB 1.077 31.378 30.300 0.002 0.000 1.313 62 R HN -0.058 nan 8.270 nan 0.000 0.426 63 V N 2.882 122.796 119.914 0.000 0.000 3.041 63 V HA -0.113 4.013 4.120 0.009 0.000 0.441 63 V C -1.438 174.661 176.094 0.010 0.000 0.682 63 V CA 0.263 62.565 62.300 0.003 0.000 1.975 63 V CB -0.496 31.329 31.823 0.003 0.000 2.460 63 V HN 0.676 nan 8.190 nan 0.000 0.490 64 E N 5.717 125.925 120.200 0.013 0.000 2.199 64 E HA 0.790 5.145 4.350 0.009 0.000 0.265 64 E C -0.503 176.107 176.600 0.018 0.000 0.882 64 E CA -1.119 55.290 56.400 0.015 0.000 0.759 64 E CB 2.253 31.961 29.700 0.015 0.000 1.148 64 E HN 0.611 nan 8.360 nan 0.000 0.412 65 I N 3.784 124.362 120.570 0.013 0.000 2.581 65 I HA -0.101 4.075 4.170 0.009 0.000 0.285 65 I C 1.140 177.260 176.117 0.004 0.000 1.129 65 I CA 0.004 61.310 61.300 0.010 0.000 1.397 65 I CB 0.699 38.702 38.000 0.005 0.000 1.399 65 I HN 0.611 nan 8.210 nan 0.000 0.537 66 Q N 4.212 124.016 119.800 0.008 0.000 2.354 66 Q HA 0.077 4.423 4.340 0.009 0.000 0.203 66 Q C 0.473 176.464 176.000 -0.015 0.000 0.933 66 Q CA 0.397 56.201 55.803 0.001 0.000 0.901 66 Q CB 0.417 29.163 28.738 0.013 0.000 1.007 66 Q HN 0.859 nan 8.270 nan 0.000 0.495 67 S N -3.752 111.936 115.700 -0.020 0.000 2.636 67 S HA 0.548 5.024 4.470 0.009 0.000 0.266 67 S C 0.481 175.057 174.600 -0.040 0.000 1.147 67 S CA -0.027 58.152 58.200 -0.035 0.000 0.815 67 S CB 1.215 64.395 63.200 -0.033 0.000 1.119 67 S HN 0.300 nan 8.310 nan 0.000 0.470 68 G N 0.161 108.930 108.800 -0.052 0.000 2.199 68 G HA2 -0.119 3.847 3.960 0.009 0.000 0.254 68 G HA3 -0.119 3.847 3.960 0.009 0.000 0.254 68 G C 0.303 175.169 174.900 -0.056 0.000 0.982 68 G CA 0.985 46.052 45.100 -0.056 0.000 0.632 68 G HN 2.111 nan 8.290 nan 0.000 0.529 69 T N -2.543 111.974 114.554 -0.061 0.000 2.930 69 T HA 0.769 5.125 4.350 0.009 0.000 0.290 69 T C -0.843 173.782 174.700 -0.125 0.000 1.052 69 T CA -0.097 61.963 62.100 -0.066 0.000 1.017 69 T CB 3.247 72.092 68.868 -0.039 0.000 1.137 69 T HN 0.472 nan 8.240 nan 0.000 0.511 70 E N 0.383 120.490 120.200 -0.154 0.000 2.311 70 E HA 0.396 4.752 4.350 0.009 0.000 0.281 70 E C -1.035 175.415 176.600 -0.250 0.000 0.905 70 E CA -1.045 55.136 56.400 -0.366 0.000 0.778 70 E CB 1.056 30.487 29.700 -0.449 0.000 1.240 70 E HN 0.778 nan 8.360 nan 0.000 0.410 71 F N 2.752 122.705 119.950 0.006 0.000 3.027 71 F HA -0.291 4.242 4.527 0.010 0.000 0.276 71 F C 1.152 176.958 175.800 0.010 0.000 0.967 71 F CA 0.739 58.743 58.000 0.008 0.000 0.929 71 F CB -1.486 37.519 39.000 0.007 0.000 0.873 71 F HN 0.904 nan 8.300 nan 0.000 0.787 72 G N -0.416 108.454 108.800 0.118 0.000 2.162 72 G HA2 -0.311 3.654 3.960 0.009 0.000 0.260 72 G HA3 -0.311 3.654 3.960 0.009 0.000 0.260 72 G C 0.105 175.045 174.900 0.066 0.000 0.976 72 G CA 0.461 45.611 45.100 0.083 0.000 0.655 72 G HN 0.493 nan 8.290 nan 0.000 0.533 73 K N 0.321 120.756 120.400 0.058 0.000 2.395 73 K HA 0.599 4.925 4.320 0.009 0.000 0.247 73 K C 0.268 176.878 176.600 0.017 0.000 0.973 73 K CA -0.185 56.131 56.287 0.049 0.000 0.828 73 K CB 1.745 34.286 32.500 0.069 0.000 1.272 73 K HN 0.297 nan 8.250 nan 0.000 0.439 74 T N -1.102 113.461 114.554 0.016 0.000 2.897 74 T HA 0.283 4.638 4.350 0.009 0.000 0.294 74 T C 1.159 175.849 174.700 -0.017 0.000 1.004 74 T CA -0.608 61.487 62.100 -0.008 0.000 1.106 74 T CB 0.469 69.332 68.868 -0.009 0.000 0.949 74 T HN 0.466 nan 8.240 nan 0.000 0.520 75 L N 1.791 122.992 121.223 -0.037 0.000 2.529 75 L HA 0.326 4.672 4.340 0.009 0.000 0.223 75 L C 2.135 178.978 176.870 -0.045 0.000 1.113 75 L CA 0.379 55.196 54.840 -0.040 0.000 0.861 75 L CB -0.437 41.589 42.059 -0.054 0.000 1.012 75 L HN 1.163 nan 8.230 nan 0.000 0.461 76 G N 0.726 109.490 108.800 -0.059 0.000 2.141 76 G HA2 -0.264 3.701 3.960 0.009 0.000 0.242 76 G HA3 -0.264 3.701 3.960 0.009 0.000 0.242 76 G C 0.341 175.191 174.900 -0.084 0.000 0.982 76 G CA 0.373 45.428 45.100 -0.076 0.000 0.662 76 G HN 0.379 nan 8.290 nan 0.000 0.527 77 T N -2.079 112.429 114.554 -0.078 0.000 2.938 77 T HA 0.733 5.088 4.350 0.009 0.000 0.285 77 T C -2.889 171.758 174.700 -0.087 0.000 1.028 77 T CA -1.881 60.173 62.100 -0.076 0.000 1.005 77 T CB 2.252 71.083 68.868 -0.062 0.000 1.157 77 T HN -0.002 nan 8.240 nan 0.000 0.550 78 P HA 0.283 nan 4.420 nan 0.000 0.264 78 P C -0.791 176.472 177.300 -0.062 0.000 1.193 78 P CA -0.031 63.022 63.100 -0.078 0.000 0.763 78 P CB -0.005 31.659 31.700 -0.060 0.000 0.810 79 I N 2.505 123.037 120.570 -0.064 0.000 2.307 79 I HA 0.371 4.547 4.170 0.009 0.000 0.287 79 I C 0.576 176.685 176.117 -0.013 0.000 1.054 79 I CA -0.653 60.624 61.300 -0.039 0.000 1.218 79 I CB 0.848 38.823 38.000 -0.041 0.000 1.398 79 I HN 0.286 nan 8.210 nan 0.000 0.475 80 A N 7.970 130.791 122.820 0.002 0.000 2.328 80 A HA 0.798 5.124 4.320 0.009 0.000 0.284 80 A C -0.285 177.324 177.584 0.041 0.000 1.160 80 A CA -0.292 51.765 52.037 0.034 0.000 0.818 80 A CB 0.573 19.594 19.000 0.035 0.000 1.087 80 A HN 0.743 nan 8.150 nan 0.000 0.504 81 M N 2.715 122.351 119.600 0.059 0.000 2.464 81 M HA 0.588 5.073 4.480 0.009 0.000 0.308 81 M C -0.470 175.866 176.300 0.060 0.000 1.127 81 M CA -0.097 55.230 55.300 0.044 0.000 0.913 81 M CB 2.189 34.804 32.600 0.026 0.000 1.689 81 M HN 0.872 nan 8.290 nan 0.000 0.445 82 M N 3.199 122.828 119.600 0.049 0.000 2.501 82 M HA 0.708 5.194 4.480 0.009 0.000 0.293 82 M C -2.192 174.115 176.300 0.012 0.000 1.192 82 M CA -0.664 54.668 55.300 0.054 0.000 0.886 82 M CB 2.189 34.871 32.600 0.135 0.000 1.710 82 M HN 0.645 nan 8.290 nan 0.000 0.457 83 I N 3.345 123.903 120.570 -0.019 0.000 2.439 83 I HA 0.418 4.594 4.170 0.009 0.000 0.285 83 I C -0.584 175.528 176.117 -0.009 0.000 1.021 83 I CA -0.326 60.963 61.300 -0.020 0.000 1.091 83 I CB 2.128 40.102 38.000 -0.043 0.000 1.242 83 I HN 0.690 nan 8.210 nan 0.000 0.439 84 K N 5.405 125.811 120.400 0.009 0.000 2.355 84 K HA 0.272 4.597 4.320 0.009 0.000 0.270 84 K C 0.097 176.701 176.600 0.006 0.000 1.003 84 K CA -0.338 55.959 56.287 0.018 0.000 0.957 84 K CB 0.221 32.734 32.500 0.022 0.000 0.939 84 K HN 0.588 nan 8.250 nan 0.000 0.482 128 E N -0.300 119.871 120.200 -0.047 0.000 2.340 128 E HA 0.322 4.678 4.350 0.009 0.000 0.273 128 E C -0.515 176.047 176.600 -0.063 0.000 0.891 128 E CA -0.514 55.848 56.400 -0.062 0.000 0.757 128 E CB 1.882 31.532 29.700 -0.083 0.000 1.231 128 E HN 0.619 nan 8.360 nan 0.000 0.439 129 T N 0.881 115.400 114.554 -0.058 0.000 3.105 129 T HA 0.219 4.575 4.350 0.009 0.000 0.253 129 T C 1.537 176.204 174.700 -0.055 0.000 1.047 129 T CA -0.065 62.004 62.100 -0.051 0.000 0.944 129 T CB -0.242 68.603 68.868 -0.040 0.000 1.016 129 T HN 0.455 nan 8.240 nan 0.000 0.544 130 I N 2.111 122.639 120.570 -0.068 0.000 2.179 130 I HA -0.015 4.160 4.170 0.009 0.000 0.242 130 I C 2.868 178.947 176.117 -0.064 0.000 1.088 130 I CA 1.592 62.853 61.300 -0.066 0.000 1.357 130 I CB -0.535 37.416 38.000 -0.080 0.000 1.051 130 I HN 0.458 nan 8.210 nan 0.000 0.409 131 G N 0.350 109.097 108.800 -0.088 0.000 2.440 131 G HA2 -0.265 3.700 3.960 0.009 0.000 0.218 131 G HA3 -0.265 3.700 3.960 0.009 0.000 0.218 131 G C 1.761 176.647 174.900 -0.024 0.000 1.154 131 G CA 0.702 45.761 45.100 -0.069 0.000 0.767 131 G HN 0.300 nan 8.290 nan 0.000 0.552 132 R N -0.321 120.160 120.500 -0.031 0.000 2.083 132 R HA -0.054 4.292 4.340 0.009 0.000 0.237 132 R C 2.662 178.957 176.300 -0.008 0.000 1.137 132 R CA 1.404 57.489 56.100 -0.026 0.000 0.951 132 R CB -0.657 29.609 30.300 -0.056 0.000 0.851 132 R HN 0.308 nan 8.270 nan 0.000 0.434 133 V N 0.937 120.843 119.914 -0.013 0.000 2.307 133 V HA -0.210 3.915 4.120 0.009 0.000 0.245 133 V C 2.451 178.554 176.094 0.015 0.000 1.045 133 V CA 1.852 64.151 62.300 -0.001 0.000 1.024 133 V CB -0.763 31.053 31.823 -0.011 0.000 0.651 133 V HN 0.430 nan 8.190 nan 0.000 0.449 134 A N 1.066 123.892 122.820 0.010 0.000 1.873 134 A HA -0.271 4.055 4.320 0.009 0.000 0.218 134 A C 2.572 180.189 177.584 0.056 0.000 1.193 134 A CA 2.811 54.862 52.037 0.024 0.000 0.629 134 A CB -0.970 18.035 19.000 0.007 0.000 0.826 134 A HN 0.697 nan 8.150 nan 0.000 0.447 135 S N -0.617 115.125 115.700 0.070 0.000 2.402 135 S HA 0.038 4.514 4.470 0.009 0.000 0.229 135 S C 2.002 176.701 174.600 0.164 0.000 1.021 135 S CA 1.296 59.575 58.200 0.133 0.000 0.974 135 S CB -1.097 62.191 63.200 0.147 0.000 0.800 135 S HN 0.741 nan 8.310 nan 0.000 0.484 136 G N 1.330 110.189 108.800 0.098 0.000 2.422 136 G HA2 0.130 4.095 3.960 0.009 0.000 0.218 136 G HA3 0.130 4.095 3.960 0.009 0.000 0.218 136 G C 1.617 176.559 174.900 0.070 0.000 1.140 136 G CA 0.639 45.782 45.100 0.072 0.000 0.775 136 G HN 0.764 nan 8.290 nan 0.000 0.545 137 A N 0.795 123.658 122.820 0.072 0.000 1.933 137 A HA 0.051 4.377 4.320 0.009 0.000 0.218 137 A C 2.357 180.001 177.584 0.101 0.000 1.175 137 A CA 1.160 53.238 52.037 0.069 0.000 0.628 137 A CB -0.274 18.759 19.000 0.055 0.000 0.814 137 A HN 0.399 nan 8.150 nan 0.000 0.444 138 I N -0.408 120.249 120.570 0.146 0.000 2.163 138 I HA -0.234 3.942 4.170 0.009 0.000 0.240 138 I C 3.014 179.289 176.117 0.263 0.000 1.081 138 I CA 0.992 62.421 61.300 0.215 0.000 1.353 138 I CB -0.625 37.531 38.000 0.260 0.000 1.054 138 I HN 0.340 nan 8.210 nan 0.000 0.407 139 A N 0.595 123.536 122.820 0.202 0.000 1.892 139 A HA -0.313 4.013 4.320 0.009 0.000 0.218 139 A C 2.316 179.912 177.584 0.019 0.000 1.188 139 A CA 2.302 54.285 52.037 -0.090 0.000 0.631 139 A CB -0.805 18.025 19.000 -0.284 0.000 0.822 139 A HN 0.523 nan 8.150 nan 0.000 0.447 140 E N -0.577 119.646 120.200 0.038 0.000 2.077 140 E HA -0.223 4.132 4.350 0.009 0.000 0.193 140 E C 2.144 178.767 176.600 0.038 0.000 0.989 140 E CA 1.445 57.861 56.400 0.026 0.000 0.800 140 E CB -0.121 29.598 29.700 0.032 0.000 0.746 140 E HN 0.622 nan 8.360 nan 0.000 0.452 141 K N -0.191 120.259 120.400 0.083 0.000 2.057 141 K HA -0.177 4.148 4.320 0.009 0.000 0.207 141 K C 2.089 178.759 176.600 0.116 0.000 1.049 141 K CA 1.296 57.637 56.287 0.090 0.000 0.931 141 K CB -0.302 32.264 32.500 0.111 0.000 0.714 141 K HN 0.119 nan 8.250 nan 0.000 0.440 142 F N 1.842 121.819 119.950 0.046 0.000 2.126 142 F HA -0.197 4.336 4.527 0.009 0.000 0.299 142 F C 1.603 177.413 175.800 0.016 0.000 1.096 142 F CA 1.445 59.477 58.000 0.054 0.000 1.255 142 F CB -0.326 38.740 39.000 0.111 0.000 0.997 142 F HN -0.037 nan 8.300 nan 0.000 0.479 143 L N -0.143 120.909 121.223 -0.285 0.000 2.109 143 L HA -0.095 4.251 4.340 0.009 0.000 0.207 143 L C 2.809 179.549 176.870 -0.217 0.000 1.086 143 L CA 1.007 55.636 54.840 -0.352 0.000 0.760 143 L CB -1.227 40.725 42.059 -0.179 0.000 0.910 143 L HN 0.231 nan 8.230 nan 0.000 0.437 144 A N -0.337 122.415 122.820 -0.114 0.000 1.877 144 A HA -0.232 4.093 4.320 0.009 0.000 0.216 144 A C 2.276 179.814 177.584 -0.076 0.000 1.186 144 A CA 1.517 53.513 52.037 -0.068 0.000 0.620 144 A CB -0.446 18.540 19.000 -0.024 0.000 0.822 144 A HN 0.452 nan 8.150 nan 0.000 0.443 145 Q N -0.350 119.406 119.800 -0.073 0.000 2.020 145 Q HA -0.099 4.247 4.340 0.009 0.000 0.202 145 Q C 0.847 176.790 176.000 -0.094 0.000 0.982 145 Q CA 1.268 57.040 55.803 -0.052 0.000 0.838 145 Q CB -0.248 28.489 28.738 -0.000 0.000 0.899 145 Q HN 0.607 nan 8.270 nan 0.000 0.423 146 N N -0.125 118.452 118.700 -0.205 0.000 2.362 146 N HA 0.004 4.749 4.740 0.009 0.000 0.211 146 N C 0.378 175.773 175.510 -0.191 0.000 1.170 146 N CA 0.720 53.641 53.050 -0.216 0.000 0.828 146 N CB 0.808 39.070 38.487 -0.374 0.000 1.034 146 N HN 0.228 nan 8.380 nan 0.000 0.475 147 S N -1.925 113.688 115.700 -0.146 0.000 1.853 147 S HA -0.038 4.438 4.470 0.009 0.000 0.218 147 S C 0.401 174.959 174.600 -0.070 0.000 0.823 147 S CA -0.364 57.773 58.200 -0.106 0.000 1.614 147 S CB -0.344 62.777 63.200 -0.131 0.000 1.088 147 S HN 0.287 nan 8.310 nan 0.000 0.475 148 N N 1.081 119.741 118.700 -0.066 0.000 2.693 148 N HA -0.157 4.589 4.740 0.009 0.000 0.249 148 N C -0.394 175.093 175.510 -0.039 0.000 1.119 148 N CA 0.637 53.660 53.050 -0.044 0.000 0.717 148 N CB -1.154 37.315 38.487 -0.030 0.000 1.071 148 N HN 0.501 nan 8.380 nan 0.000 0.555 149 V N 1.179 121.062 119.914 -0.051 0.000 2.694 149 V HA -0.019 4.107 4.120 0.009 0.000 0.306 149 V C 0.693 176.774 176.094 -0.021 0.000 1.054 149 V CA 0.982 63.261 62.300 -0.035 0.000 1.161 149 V CB 1.121 32.917 31.823 -0.045 0.000 0.916 149 V HN 0.142 nan 8.190 nan 0.000 0.490 150 E N 4.968 125.163 120.200 -0.008 0.000 2.176 150 E HA 0.547 4.902 4.350 0.009 0.000 0.267 150 E C -1.065 175.544 176.600 0.015 0.000 0.893 150 E CA -0.547 55.852 56.400 -0.002 0.000 0.761 150 E CB 2.278 31.973 29.700 -0.009 0.000 1.133 150 E HN 0.524 nan 8.360 nan 0.000 0.409 151 I N 3.007 123.591 120.570 0.023 0.000 2.389 151 I HA 0.334 4.510 4.170 0.009 0.000 0.288 151 I C -0.834 175.308 176.117 0.041 0.000 0.999 151 I CA -0.933 60.391 61.300 0.040 0.000 1.129 151 I CB 1.630 39.660 38.000 0.050 0.000 1.288 151 I HN 0.157 nan 8.210 nan 0.000 0.444 152 V N 5.469 125.416 119.914 0.055 0.000 2.524 152 V HA 0.686 4.812 4.120 0.009 0.000 0.297 152 V C 0.025 176.205 176.094 0.143 0.000 1.035 152 V CA -0.521 61.835 62.300 0.094 0.000 0.867 152 V CB 1.554 33.432 31.823 0.091 0.000 1.004 152 V HN 0.815 nan 8.190 nan 0.000 0.426 153 A N 5.174 128.061 122.820 0.111 0.000 2.311 153 A HA 1.093 5.419 4.320 0.009 0.000 0.334 153 A C -0.872 176.823 177.584 0.185 0.000 1.139 153 A CA -0.499 51.550 52.037 0.020 0.000 0.830 153 A CB 1.315 20.283 19.000 -0.052 0.000 1.234 153 A HN 1.291 nan 8.150 nan 0.000 0.483 154 F N -1.317 118.620 119.950 -0.021 0.000 2.719 154 F HA 0.584 5.116 4.527 0.009 0.000 0.309 154 F C -0.997 174.809 175.800 0.011 0.000 1.138 154 F CA -1.322 56.673 58.000 -0.008 0.000 0.943 154 F CB 0.834 39.828 39.000 -0.010 0.000 1.304 154 F HN 0.312 nan 8.300 nan 0.000 0.445 155 V N 1.562 121.574 119.914 0.164 0.000 2.508 155 V HA 0.283 4.409 4.120 0.009 0.000 0.281 155 V C 0.752 176.942 176.094 0.161 0.000 1.041 155 V CA 0.721 63.077 62.300 0.093 0.000 1.016 155 V CB 0.975 32.844 31.823 0.076 0.000 0.984 155 V HN 1.065 nan 8.190 nan 0.000 0.478 156 T N 0.839 115.441 114.554 0.081 0.000 3.043 156 T HA 0.285 4.641 4.350 0.009 0.000 0.272 156 T C 0.153 174.886 174.700 0.055 0.000 0.990 156 T CA -0.160 61.998 62.100 0.098 0.000 0.897 156 T CB 0.212 69.114 68.868 0.056 0.000 1.111 156 T HN 0.588 nan 8.240 nan 0.000 0.529 157 Q N 0.562 120.392 119.800 0.050 0.000 2.378 157 Q HA 0.515 4.860 4.340 0.009 0.000 0.262 157 Q C -2.317 173.713 176.000 0.051 0.000 0.978 157 Q CA -0.844 54.985 55.803 0.043 0.000 0.918 157 Q CB 1.762 30.517 28.738 0.029 0.000 1.415 157 Q HN 0.226 nan 8.270 nan 0.000 0.409 158 I N 3.885 124.486 120.570 0.051 0.000 2.468 158 I HA 0.483 4.659 4.170 0.009 0.000 0.285 158 I C 0.955 177.111 176.117 0.066 0.000 1.039 158 I CA 0.558 61.892 61.300 0.057 0.000 1.074 158 I CB 0.566 38.602 38.000 0.060 0.000 1.228 158 I HN 0.993 nan 8.210 nan 0.000 0.436 159 G N 6.908 115.741 108.800 0.054 0.000 2.583 159 G HA2 -0.303 3.663 3.960 0.009 0.000 0.292 159 G HA3 -0.303 3.663 3.960 0.009 0.000 0.292 159 G C 0.676 175.610 174.900 0.056 0.000 1.203 159 G CA 0.439 45.576 45.100 0.060 0.000 0.987 159 G HN 0.637 nan 8.290 nan 0.000 0.554 160 E N 0.290 120.537 120.200 0.079 0.000 2.482 160 E HA 0.094 4.450 4.350 0.009 0.000 0.196 160 E C 0.595 177.221 176.600 0.043 0.000 1.047 160 E CA 0.105 56.538 56.400 0.054 0.000 0.869 160 E CB 0.064 29.802 29.700 0.062 0.000 0.836 160 E HN 0.316 nan 8.360 nan 0.000 0.520 161 I N 2.105 122.704 120.570 0.048 0.000 2.312 161 I HA 0.159 4.335 4.170 0.009 0.000 0.291 161 I C -0.000 176.136 176.117 0.032 0.000 1.031 161 I CA -0.135 61.188 61.300 0.038 0.000 1.293 161 I CB 0.793 38.818 38.000 0.042 0.000 1.403 161 I HN -0.204 nan 8.210 nan 0.000 0.484 162 K N 6.590 127.003 120.400 0.023 0.000 2.307 162 K HA 0.459 4.785 4.320 0.009 0.000 0.263 162 K C -0.132 176.477 176.600 0.015 0.000 0.973 162 K CA -0.679 55.617 56.287 0.015 0.000 0.846 162 K CB 2.446 34.946 32.500 0.001 0.000 1.100 162 K HN 0.530 nan 8.250 nan 0.000 0.438 163 M N 3.162 122.777 119.600 0.024 0.000 2.239 163 M HA -0.004 4.482 4.480 0.009 0.000 0.348 163 M C 0.231 176.517 176.300 -0.023 0.000 1.239 163 M CA 0.129 55.445 55.300 0.026 0.000 1.114 163 M CB 0.407 33.053 32.600 0.076 0.000 1.641 163 M HN 0.585 nan 8.290 nan 0.000 0.453 164 N N 4.799 123.484 118.700 -0.027 0.000 2.411 164 N HA -0.060 4.686 4.740 0.009 0.000 0.265 164 N C -0.617 174.749 175.510 -0.239 0.000 1.266 164 N CA 0.609 53.610 53.050 -0.082 0.000 0.889 164 N CB 0.364 38.838 38.487 -0.023 0.000 1.069 164 N HN 0.707 nan 8.380 nan 0.000 0.476 165 R N 1.409 121.634 120.500 -0.459 0.000 2.688 165 R HA 0.210 4.555 4.340 0.009 0.000 0.396 165 R C -0.837 174.862 176.300 -1.001 0.000 1.081 165 R CA -0.781 54.557 56.100 -1.270 0.000 1.093 165 R CB -0.161 29.517 30.300 -1.036 0.000 1.338 165 R HN 0.190 nan 8.270 nan 0.000 0.613 166 D N 1.648 121.772 120.400 -0.461 0.000 2.383 166 D HA -0.020 4.625 4.640 0.009 0.000 0.252 166 D C 1.283 177.567 176.300 -0.028 0.000 1.166 166 D CA 0.114 54.035 54.000 -0.131 0.000 0.879 166 D CB 1.757 42.569 40.800 0.020 0.000 1.164 166 D HN 0.319 nan 8.370 nan 0.000 0.462 167 S N 3.148 118.838 115.700 -0.016 0.000 2.419 167 S HA -0.174 4.301 4.470 0.009 0.000 0.233 167 S C 1.650 176.079 174.600 -0.284 0.000 1.016 167 S CA 0.593 58.756 58.200 -0.062 0.000 0.974 167 S CB -0.501 62.636 63.200 -0.106 0.000 0.786 167 S HN 0.484 nan 8.310 nan 0.000 0.492 168 F N 1.946 121.892 119.950 -0.007 0.000 2.811 168 F HA 0.333 4.866 4.527 0.010 0.000 0.301 168 F C 0.832 176.651 175.800 0.031 0.000 1.151 168 F CA -0.238 57.711 58.000 -0.085 0.000 1.412 168 F CB -0.264 38.579 39.000 -0.262 0.000 1.113 168 F HN 0.206 nan 8.300 nan 0.000 0.579 169 D N 1.697 122.210 120.400 0.189 0.000 2.380 169 D HA 0.135 4.781 4.640 0.009 0.000 0.230 169 D C -1.620 174.775 176.300 0.158 0.000 1.154 169 D CA -2.786 51.325 54.000 0.184 0.000 0.859 169 D CB 1.231 42.130 40.800 0.165 0.000 1.045 169 D HN -0.138 nan 8.370 nan 0.000 0.495 170 P HA -0.218 nan 4.420 nan 0.000 0.218 170 P C 0.942 178.299 177.300 0.096 0.000 1.152 170 P CA 1.190 64.347 63.100 0.095 0.000 0.857 170 P CB 0.422 32.174 31.700 0.086 0.000 0.787 171 E N -1.661 118.608 120.200 0.115 0.000 2.072 171 E HA -0.171 4.184 4.350 0.009 0.000 0.191 171 E C 1.919 178.598 176.600 0.132 0.000 0.985 171 E CA 0.744 57.220 56.400 0.128 0.000 0.801 171 E CB -0.526 29.242 29.700 0.114 0.000 0.750 171 E HN 0.173 nan 8.360 nan 0.000 0.452 172 F N 2.335 122.281 119.950 -0.007 0.000 2.102 172 F HA -0.227 4.305 4.527 0.009 0.000 0.298 172 F C 2.322 178.060 175.800 -0.103 0.000 1.105 172 F CA 1.456 59.421 58.000 -0.058 0.000 1.239 172 F CB -0.182 38.776 39.000 -0.070 0.000 0.991 172 F HN -0.079 nan 8.300 nan 0.000 0.474 173 Q N -0.657 119.018 119.800 -0.207 0.000 2.096 173 Q HA -0.275 4.071 4.340 0.009 0.000 0.204 173 Q C 2.217 178.092 176.000 -0.209 0.000 0.982 173 Q CA 2.035 57.661 55.803 -0.295 0.000 0.850 173 Q CB -1.092 27.572 28.738 -0.123 0.000 0.901 173 Q HN 0.618 nan 8.270 nan 0.000 0.422 174 H N 0.714 119.683 119.070 -0.169 0.000 2.387 174 H HA -0.040 4.522 4.556 0.010 0.000 0.299 174 H C 1.960 177.184 175.328 -0.174 0.000 1.090 174 H CA 1.365 57.333 56.048 -0.132 0.000 1.332 174 H CB -0.247 29.470 29.762 -0.074 0.000 1.386 174 H HN 0.191 nan 8.280 nan 0.000 0.516 175 L N -0.395 120.627 121.223 -0.334 0.000 2.027 175 L HA -0.107 4.239 4.340 0.009 0.000 0.206 175 L C 2.073 178.674 176.870 -0.447 0.000 1.074 175 L CA 1.197 55.794 54.840 -0.405 0.000 0.745 175 L CB -0.288 41.600 42.059 -0.285 0.000 0.898 175 L HN 0.317 nan 8.230 nan 0.000 0.433 176 L N 0.103 121.015 121.223 -0.520 0.000 2.081 176 L HA -0.264 4.081 4.340 0.009 0.000 0.212 176 L C 2.242 178.947 176.870 -0.275 0.000 1.080 176 L CA 1.212 55.797 54.840 -0.424 0.000 0.754 176 L CB -0.868 40.836 42.059 -0.592 0.000 0.893 176 L HN 0.426 nan 8.230 nan 0.000 0.433 177 N N -0.646 117.889 118.700 -0.274 0.000 2.331 177 N HA -0.103 4.642 4.740 0.009 0.000 0.180 177 N C 1.744 177.132 175.510 -0.204 0.000 1.019 177 N CA 1.906 54.842 53.050 -0.189 0.000 0.881 177 N CB 0.039 38.450 38.487 -0.127 0.000 0.972 177 N HN 0.499 nan 8.380 nan 0.000 0.435 178 T N -2.654 111.718 114.554 -0.304 0.000 2.955 178 T HA 0.226 4.582 4.350 0.009 0.000 0.251 178 T C 0.800 175.364 174.700 -0.228 0.000 1.002 178 T CA -0.457 61.482 62.100 -0.268 0.000 0.970 178 T CB 0.150 68.787 68.868 -0.385 0.000 1.091 178 T HN -0.076 nan 8.240 nan 0.000 0.495 179 I N 4.524 124.932 120.570 -0.269 0.000 2.815 179 I HA 0.335 4.510 4.170 0.009 0.000 0.291 179 I C 0.314 176.335 176.117 -0.160 0.000 1.209 179 I CA 0.663 61.805 61.300 -0.264 0.000 1.431 179 I CB 0.656 38.400 38.000 -0.428 0.000 1.351 179 I HN 0.532 nan 8.210 nan 0.000 0.585 180 T N 4.239 118.717 114.554 -0.128 0.000 2.901 180 T HA 0.507 4.863 4.350 0.009 0.000 0.293 180 T C 1.047 175.717 174.700 -0.049 0.000 1.084 180 T CA -0.889 61.169 62.100 -0.070 0.000 1.008 180 T CB 1.499 70.332 68.868 -0.059 0.000 1.170 180 T HN 0.588 nan 8.240 nan 0.000 0.509 181 R N 0.574 121.063 120.500 -0.018 0.000 2.083 181 R HA -0.124 4.222 4.340 0.009 0.000 0.237 181 R C 2.143 178.436 176.300 -0.012 0.000 1.137 181 R CA 2.063 58.161 56.100 -0.002 0.000 0.951 181 R CB -0.372 29.932 30.300 0.006 0.000 0.851 181 R HN 0.782 nan 8.270 nan 0.000 0.434 182 E N 0.657 120.845 120.200 -0.019 0.000 2.085 182 E HA -0.204 4.151 4.350 0.009 0.000 0.194 182 E C 2.013 178.596 176.600 -0.029 0.000 0.994 182 E CA 1.292 57.680 56.400 -0.020 0.000 0.801 182 E CB -0.025 29.663 29.700 -0.020 0.000 0.743 182 E HN 0.288 nan 8.360 nan 0.000 0.453 183 K N 0.408 120.780 120.400 -0.047 0.000 2.057 183 K HA -0.112 4.213 4.320 0.009 0.000 0.207 183 K C 2.166 178.731 176.600 -0.059 0.000 1.049 183 K CA 0.919 57.169 56.287 -0.061 0.000 0.931 183 K CB -0.056 32.388 32.500 -0.094 0.000 0.714 183 K HN -0.047 nan 8.250 nan 0.000 0.440 184 V N 2.015 121.896 119.914 -0.055 0.000 2.287 184 V HA -0.280 3.846 4.120 0.009 0.000 0.248 184 V C 1.470 177.561 176.094 -0.005 0.000 1.053 184 V CA 2.024 64.309 62.300 -0.026 0.000 1.027 184 V CB -0.396 31.441 31.823 0.024 0.000 0.646 184 V HN 0.316 nan 8.190 nan 0.000 0.447 185 D N -0.013 120.385 120.400 -0.004 0.000 2.269 185 D HA -0.093 4.552 4.640 0.009 0.000 0.208 185 D C 2.370 178.666 176.300 -0.006 0.000 0.963 185 D CA 1.438 55.437 54.000 -0.002 0.000 0.864 185 D CB -0.227 40.572 40.800 -0.001 0.000 0.936 185 D HN 0.598 nan 8.370 nan 0.000 0.505 186 S N -0.085 115.606 115.700 -0.014 0.000 2.442 186 S HA -0.132 4.344 4.470 0.009 0.000 0.236 186 S C 1.784 176.377 174.600 -0.012 0.000 1.007 186 S CA 0.591 58.782 58.200 -0.014 0.000 0.965 186 S CB -0.206 62.981 63.200 -0.021 0.000 0.773 186 S HN 0.048 nan 8.310 nan 0.000 0.504 187 M N 1.615 121.208 119.600 -0.011 0.000 2.630 187 M HA 0.244 4.730 4.480 0.009 0.000 0.254 187 M C 1.495 177.795 176.300 0.000 0.000 1.092 187 M CA 0.847 56.144 55.300 -0.006 0.000 1.087 187 M CB -1.943 30.655 32.600 -0.003 0.000 1.453 187 M HN 0.657 nan 8.290 nan 0.000 0.509 188 G N 0.664 109.464 108.800 0.000 0.000 2.655 188 G HA2 -0.126 3.840 3.960 0.009 0.000 0.680 188 G HA3 -0.126 3.840 3.960 0.009 0.000 0.680 188 G C -2.178 172.724 174.900 0.005 0.000 1.302 188 G CA -0.495 44.606 45.100 0.002 0.000 0.872 188 G HN 0.092 nan 8.290 nan 0.000 0.540 189 P HA -0.086 nan 4.420 nan 0.000 0.220 189 P C 1.936 179.240 177.300 0.006 0.000 1.144 189 P CA 1.350 64.452 63.100 0.002 0.000 0.800 189 P CB 0.143 31.843 31.700 0.000 0.000 0.772 190 I N 0.014 120.592 120.570 0.012 0.000 2.493 190 I HA -0.096 4.080 4.170 0.009 0.000 0.254 190 I C 1.019 177.156 176.117 0.032 0.000 1.160 190 I CA 0.752 62.064 61.300 0.020 0.000 1.445 190 I CB -0.730 37.284 38.000 0.023 0.000 1.086 190 I HN -0.152 nan 8.210 nan 0.000 0.433 191 R N -0.700 119.819 120.500 0.033 0.000 3.416 191 R HA -0.235 4.111 4.340 0.009 0.000 0.263 191 R C -0.244 176.113 176.300 0.095 0.000 1.053 191 R CA 0.654 56.784 56.100 0.051 0.000 0.705 191 R CB -2.806 27.524 30.300 0.050 0.000 1.124 191 R HN 0.455 nan 8.270 nan 0.000 0.444 192 C N 1.257 120.602 119.300 0.076 0.000 2.293 192 C HA 0.456 4.921 4.460 0.009 0.000 0.323 192 C C -1.721 173.291 174.990 0.038 0.000 1.240 192 C CA -2.146 56.933 59.018 0.102 0.000 1.497 192 C CB 0.885 28.680 27.740 0.091 0.000 2.171 192 C HN 0.272 nan 8.230 nan 0.000 0.465 193 P HA 0.186 nan 4.420 nan 0.000 0.226 193 P C -0.766 176.500 177.300 -0.057 0.000 1.758 193 P CA 0.731 63.779 63.100 -0.086 0.000 0.896 193 P CB -0.175 31.389 31.700 -0.228 0.000 1.784 194 D N 0.213 120.609 120.400 -0.006 0.000 2.476 194 D HA 0.331 4.977 4.640 0.009 0.000 0.251 194 D C 0.793 177.101 176.300 0.012 0.000 1.291 194 D CA -0.702 53.302 54.000 0.008 0.000 0.939 194 D CB 1.607 42.429 40.800 0.035 0.000 1.221 194 D HN -0.049 nan 8.370 nan 0.000 0.567 195 A N 2.561 125.384 122.820 0.005 0.000 2.119 195 A HA -0.074 4.251 4.320 0.009 0.000 0.217 195 A C 1.948 179.539 177.584 0.011 0.000 1.153 195 A CA 1.417 53.458 52.037 0.006 0.000 0.692 195 A CB -0.285 18.716 19.000 0.001 0.000 0.799 195 A HN 0.566 nan 8.150 nan 0.000 0.458 196 S N -0.336 115.373 115.700 0.014 0.000 2.474 196 S HA -0.057 4.418 4.470 0.009 0.000 0.235 196 S C 1.339 175.949 174.600 0.018 0.000 0.997 196 S CA 1.450 59.659 58.200 0.015 0.000 0.949 196 S CB -0.502 62.709 63.200 0.018 0.000 0.766 196 S HN 1.138 nan 8.310 nan 0.000 0.517 197 V N -3.450 116.477 119.914 0.022 0.000 3.485 197 V HA 0.664 4.789 4.120 0.009 0.000 0.280 197 V C 2.226 178.336 176.094 0.027 0.000 1.495 197 V CA 0.177 62.492 62.300 0.025 0.000 1.018 197 V CB -0.587 31.255 31.823 0.031 0.000 0.818 197 V HN 0.369 nan 8.190 nan 0.000 0.436 198 A N 2.096 124.931 122.820 0.025 0.000 1.883 198 A HA 0.043 4.369 4.320 0.009 0.000 0.217 198 A C 2.265 179.862 177.584 0.021 0.000 1.186 198 A CA 2.427 54.479 52.037 0.026 0.000 0.624 198 A CB -1.369 17.643 19.000 0.020 0.000 0.822 198 A HN 0.809 nan 8.150 nan 0.000 0.444 199 G N -0.549 108.260 108.800 0.015 0.000 2.421 199 G HA2 -0.066 3.899 3.960 0.009 0.000 0.217 199 G HA3 -0.066 3.899 3.960 0.009 0.000 0.217 199 G C 1.521 176.428 174.900 0.011 0.000 1.143 199 G CA 0.840 45.947 45.100 0.011 0.000 0.784 199 G HN 0.423 nan 8.290 nan 0.000 0.541 200 L N -0.206 121.025 121.223 0.014 0.000 2.131 200 L HA -0.053 4.293 4.340 0.009 0.000 0.210 200 L C 3.027 179.911 176.870 0.022 0.000 1.092 200 L CA 0.899 55.747 54.840 0.014 0.000 0.759 200 L CB -0.324 41.744 42.059 0.016 0.000 0.903 200 L HN 0.253 nan 8.230 nan 0.000 0.435 201 M N -1.135 118.483 119.600 0.029 0.000 2.132 201 M HA -0.172 4.314 4.480 0.009 0.000 0.263 201 M C 2.282 178.604 176.300 0.037 0.000 1.065 201 M CA 1.311 56.635 55.300 0.040 0.000 1.122 201 M CB -0.328 32.297 32.600 0.043 0.000 1.365 201 M HN 0.043 nan 8.290 nan 0.000 0.411 202 V N 0.660 120.590 119.914 0.026 0.000 2.343 202 V HA -0.282 3.843 4.120 0.009 0.000 0.247 202 V C 2.324 178.427 176.094 0.015 0.000 1.051 202 V CA 1.905 64.218 62.300 0.021 0.000 1.036 202 V CB -0.762 31.069 31.823 0.013 0.000 0.654 202 V HN 0.480 nan 8.190 nan 0.000 0.451 203 K N 0.233 120.637 120.400 0.007 0.000 2.097 203 K HA -0.261 4.065 4.320 0.009 0.000 0.206 203 K C 2.139 178.728 176.600 -0.018 0.000 1.049 203 K CA 1.896 58.177 56.287 -0.009 0.000 0.933 203 K CB -0.066 32.427 32.500 -0.012 0.000 0.717 203 K HN 0.467 nan 8.250 nan 0.000 0.442 204 E N 1.012 121.218 120.200 0.009 0.000 2.051 204 E HA -0.163 4.192 4.350 0.009 0.000 0.192 204 E C 1.788 178.438 176.600 0.082 0.000 0.991 204 E CA 1.572 57.993 56.400 0.034 0.000 0.799 204 E CB -0.155 29.605 29.700 0.099 0.000 0.748 204 E HN 0.394 nan 8.360 nan 0.000 0.449 205 I N 0.759 121.381 120.570 0.086 0.000 2.286 205 I HA -0.228 3.948 4.170 0.009 0.000 0.248 205 I C 2.097 178.252 176.117 0.062 0.000 1.115 205 I CA 1.098 62.459 61.300 0.101 0.000 1.392 205 I CB -0.219 37.820 38.000 0.064 0.000 1.065 205 I HN 0.161 nan 8.210 nan 0.000 0.418 206 E N 0.641 120.848 120.200 0.012 0.000 2.112 206 E HA -0.195 4.161 4.350 0.009 0.000 0.190 206 E C 1.980 178.545 176.600 -0.057 0.000 0.979 206 E CA 0.658 57.050 56.400 -0.014 0.000 0.814 206 E CB -0.165 29.524 29.700 -0.017 0.000 0.762 206 E HN 0.420 nan 8.360 nan 0.000 0.460 207 K N 0.321 120.647 120.400 -0.123 0.000 2.034 207 K HA -0.220 4.106 4.320 0.009 0.000 0.214 207 K C 1.980 178.404 176.600 -0.293 0.000 1.051 207 K CA 1.653 57.785 56.287 -0.257 0.000 0.931 207 K CB -0.261 31.991 32.500 -0.414 0.000 0.715 207 K HN 0.049 nan 8.250 nan 0.000 0.446 208 Y N 0.332 120.619 120.300 -0.022 0.000 2.373 208 Y HA -0.009 4.546 4.550 0.009 0.000 0.293 208 Y C 2.502 178.368 175.900 -0.056 0.000 1.129 208 Y CA 1.179 59.257 58.100 -0.037 0.000 1.226 208 Y CB -0.213 38.232 38.460 -0.026 0.000 1.000 208 Y HN 0.122 nan 8.280 nan 0.000 0.549 209 R N 0.011 120.556 120.500 0.074 0.000 2.115 209 R HA -0.093 4.253 4.340 0.009 0.000 0.230 209 R C 2.438 178.735 176.300 -0.005 0.000 1.111 209 R CA 1.216 57.332 56.100 0.026 0.000 0.976 209 R CB -0.615 29.698 30.300 0.021 0.000 0.870 209 R HN 0.409 nan 8.270 nan 0.000 0.445 210 G N 0.377 109.165 108.800 -0.021 0.000 2.408 210 G HA2 -0.220 3.746 3.960 0.009 0.000 0.217 210 G HA3 -0.220 3.746 3.960 0.009 0.000 0.217 210 G C 0.973 175.855 174.900 -0.030 0.000 1.150 210 G CA 0.472 45.554 45.100 -0.031 0.000 0.776 210 G HN 0.316 nan 8.290 nan 0.000 0.542 211 N N 0.830 119.513 118.700 -0.027 0.000 2.449 211 N HA 0.035 4.781 4.740 0.009 0.000 0.191 211 N C 0.396 175.883 175.510 -0.038 0.000 1.161 211 N CA 0.199 53.239 53.050 -0.016 0.000 0.863 211 N CB 0.040 38.539 38.487 0.020 0.000 0.980 211 N HN 0.378 nan 8.380 nan 0.000 0.458 212 K N 0.087 120.452 120.400 -0.058 0.000 3.035 212 K HA -0.189 4.136 4.320 0.009 0.000 0.262 212 K C -0.528 175.880 176.600 -0.318 0.000 1.024 212 K CA 0.719 56.936 56.287 -0.117 0.000 0.748 212 K CB -0.933 31.524 32.500 -0.072 0.000 1.247 212 K HN 0.263 nan 8.250 nan 0.000 0.482 213 D N -0.126 120.111 120.400 -0.271 0.000 2.525 213 D HA 0.525 5.170 4.640 0.009 0.000 0.249 213 D C -0.363 175.801 176.300 -0.228 0.000 1.072 213 D CA -0.179 53.574 54.000 -0.412 0.000 1.067 213 D CB 1.764 42.546 40.800 -0.030 0.000 1.282 213 D HN 0.132 nan 8.370 nan 0.000 0.587 214 S N -0.333 115.320 115.700 -0.078 0.000 2.661 214 S HA 0.804 5.280 4.470 0.009 0.000 0.285 214 S C -0.792 173.718 174.600 -0.150 0.000 1.138 214 S CA -0.752 57.462 58.200 0.022 0.000 0.855 214 S CB 1.685 65.002 63.200 0.195 0.000 1.136 214 S HN 0.485 nan 8.310 nan 0.000 0.484 215 I N 0.069 120.562 120.570 -0.129 0.000 2.913 215 I HA 0.657 4.833 4.170 0.009 0.000 0.302 215 I C 0.419 176.507 176.117 -0.049 0.000 1.246 215 I CA -0.530 60.656 61.300 -0.190 0.000 1.010 215 I CB 1.981 39.733 38.000 -0.412 0.000 1.259 215 I HN 1.004 nan 8.210 nan 0.000 0.434 216 G N 2.550 111.332 108.800 -0.030 0.000 2.508 216 G HA2 0.759 4.724 3.960 0.009 0.000 0.278 216 G HA3 0.759 4.724 3.960 0.009 0.000 0.278 216 G C -0.325 174.607 174.900 0.053 0.000 1.389 216 G CA 0.011 45.133 45.100 0.036 0.000 1.050 216 G HN 1.046 nan 8.290 nan 0.000 0.522 217 G N -3.079 105.784 108.800 0.104 0.000 2.488 217 G HA2 0.508 4.474 3.960 0.009 0.000 0.301 217 G HA3 0.508 4.474 3.960 0.009 0.000 0.301 217 G C -2.051 172.950 174.900 0.168 0.000 1.339 217 G CA -0.291 44.871 45.100 0.103 0.000 0.803 217 G HN 0.971 nan 8.290 nan 0.000 0.482 218 V N -0.087 119.903 119.914 0.127 0.000 2.604 218 V HA 0.636 4.762 4.120 0.009 0.000 0.305 218 V C -0.222 175.938 176.094 0.110 0.000 1.043 218 V CA -0.705 61.673 62.300 0.130 0.000 0.888 218 V CB 1.649 33.497 31.823 0.042 0.000 0.995 218 V HN 0.638 nan 8.190 nan 0.000 0.429 219 V N 3.562 123.578 119.914 0.170 0.000 2.435 219 V HA 0.515 4.641 4.120 0.009 0.000 0.290 219 V C 0.264 176.284 176.094 -0.122 0.000 1.030 219 V CA -0.196 62.121 62.300 0.029 0.000 0.881 219 V CB 1.996 33.908 31.823 0.148 0.000 0.983 219 V HN 0.963 nan 8.190 nan 0.000 0.445 220 T N 3.653 117.951 114.554 -0.426 0.000 2.823 220 T HA 0.456 4.811 4.350 0.009 0.000 0.279 220 T C -0.746 173.441 174.700 -0.855 0.000 0.998 220 T CA -0.293 61.448 62.100 -0.598 0.000 0.994 220 T CB 1.365 69.854 68.868 -0.632 0.000 0.960 220 T HN 0.790 nan 8.240 nan 0.000 0.448 221 C N 3.565 122.413 119.300 -0.753 0.000 2.547 221 C HA 0.832 5.298 4.460 0.009 0.000 0.313 221 C C -0.310 174.424 174.990 -0.428 0.000 1.191 221 C CA -0.387 58.242 59.018 -0.647 0.000 1.474 221 C CB 0.465 27.689 27.740 -0.860 0.000 2.081 221 C HN 0.782 nan 8.230 nan 0.000 0.476 222 V N 6.583 126.438 119.914 -0.099 0.000 2.581 222 V HA 0.810 4.935 4.120 0.009 0.000 0.303 222 V C -0.780 175.339 176.094 0.042 0.000 1.041 222 V CA -0.178 62.139 62.300 0.028 0.000 0.907 222 V CB 2.144 34.013 31.823 0.075 0.000 0.994 222 V HN 0.770 nan 8.190 nan 0.000 0.442 223 V N 7.399 127.359 119.914 0.077 0.000 2.483 223 V HA 0.624 4.749 4.120 0.009 0.000 0.297 223 V C -0.075 176.051 176.094 0.054 0.000 1.027 223 V CA -0.725 61.620 62.300 0.074 0.000 0.855 223 V CB 1.722 33.612 31.823 0.112 0.000 0.995 223 V HN 0.907 nan 8.190 nan 0.000 0.424 224 R N 3.240 123.756 120.500 0.026 0.000 2.787 224 R HA 0.556 4.901 4.340 0.009 0.000 0.271 224 R C -0.009 176.293 176.300 0.004 0.000 0.993 224 R CA -0.804 55.302 56.100 0.011 0.000 0.993 224 R CB 0.912 31.208 30.300 -0.008 0.000 1.155 224 R HN 0.773 nan 8.270 nan 0.000 0.486 225 N N 0.208 118.909 118.700 0.001 0.000 2.776 225 N HA -0.186 4.560 4.740 0.009 0.000 0.249 225 N C -0.977 174.528 175.510 -0.008 0.000 1.111 225 N CA 0.511 53.557 53.050 -0.007 0.000 0.711 225 N CB -1.236 37.242 38.487 -0.015 0.000 1.065 225 N HN 0.334 nan 8.380 nan 0.000 0.556 226 L N 1.382 122.606 121.223 0.002 0.000 2.349 226 L HA 0.443 4.788 4.340 0.009 0.000 0.275 226 L C -1.671 175.198 176.870 -0.001 0.000 1.115 226 L CA -1.116 53.725 54.840 0.001 0.000 0.820 226 L CB 0.387 42.457 42.059 0.019 0.000 1.135 226 L HN -0.055 nan 8.230 nan 0.000 0.445 227 P HA 0.194 nan 4.420 nan 0.000 0.272 227 P C -0.747 176.555 177.300 0.004 0.000 1.240 227 P CA -0.419 62.679 63.100 -0.003 0.000 0.791 227 P CB 0.307 32.003 31.700 -0.006 0.000 0.978 228 T N 0.415 114.972 114.554 0.005 0.000 2.898 228 T HA 0.414 4.770 4.350 0.009 0.000 0.301 228 T C 1.235 175.939 174.700 0.008 0.000 1.049 228 T CA 1.137 63.240 62.100 0.006 0.000 1.095 228 T CB 0.063 68.934 68.868 0.004 0.000 0.976 228 T HN 0.801 nan 8.240 nan 0.000 0.539 229 G N 0.933 109.736 108.800 0.006 0.000 2.157 229 G HA2 -0.182 3.784 3.960 0.009 0.000 0.248 229 G HA3 -0.182 3.784 3.960 0.009 0.000 0.248 229 G C -0.161 174.745 174.900 0.010 0.000 0.979 229 G CA -0.472 44.632 45.100 0.007 0.000 0.650 229 G HN 0.546 nan 8.290 nan 0.000 0.529 230 L N 0.875 122.105 121.223 0.011 0.000 2.350 230 L HA 0.726 5.071 4.340 0.009 0.000 0.275 230 L C 1.034 177.908 176.870 0.006 0.000 1.099 230 L CA 1.083 55.931 54.840 0.013 0.000 0.808 230 L CB 1.123 43.192 42.059 0.017 0.000 1.149 230 L HN 1.492 nan 8.230 nan 0.000 0.442 231 G N 2.356 111.158 108.800 0.003 0.000 2.539 231 G HA2 0.077 4.043 3.960 0.009 0.000 0.686 231 G HA3 0.077 4.043 3.960 0.009 0.000 0.686 231 G C -0.997 173.897 174.900 -0.010 0.000 1.258 231 G CA -0.887 44.208 45.100 -0.007 0.000 0.846 231 G HN 0.414 nan 8.290 nan 0.000 0.647 232 E N 1.257 121.447 120.200 -0.016 0.000 3.132 232 E HA 0.310 4.666 4.350 0.009 0.000 0.241 232 E C -2.514 174.073 176.600 -0.022 0.000 1.196 232 E CA -1.356 55.035 56.400 -0.015 0.000 0.869 232 E CB 1.812 31.506 29.700 -0.010 0.000 1.387 232 E HN 0.384 nan 8.360 nan 0.000 0.393 233 P HA -0.029 nan 4.420 nan 0.000 0.269 233 P C 1.224 178.468 177.300 -0.093 0.000 1.217 233 P CA -0.096 62.958 63.100 -0.076 0.000 0.783 233 P CB 0.719 32.371 31.700 -0.080 0.000 0.898 234 C N -1.541 117.644 119.300 -0.191 0.000 2.634 234 C HA 0.265 4.730 4.460 0.009 0.000 0.268 234 C C 1.890 176.660 174.990 -0.367 0.000 1.322 234 C CA 0.110 58.928 59.018 -0.332 0.000 1.737 234 C CB -1.856 25.579 27.740 -0.508 0.000 1.976 234 C HN 0.358 nan 8.230 nan 0.000 0.547 235 F N 1.202 121.126 119.950 -0.043 0.000 2.622 235 F HA 0.258 4.790 4.527 0.009 0.000 0.288 235 F C 1.193 176.952 175.800 -0.069 0.000 1.120 235 F CA 0.569 58.537 58.000 -0.052 0.000 1.423 235 F CB -0.128 38.840 39.000 -0.053 0.000 1.127 235 F HN 0.117 nan 8.300 nan 0.000 0.588 236 D N 0.941 121.399 120.400 0.097 0.000 2.895 236 D HA 0.076 4.721 4.640 0.009 0.000 0.258 236 D C 0.026 176.315 176.300 -0.018 0.000 1.311 236 D CA -0.007 53.998 54.000 0.009 0.000 0.843 236 D CB -0.165 40.624 40.800 -0.019 0.000 1.055 236 D HN 0.140 nan 8.370 nan 0.000 0.486 237 K N 0.441 120.830 120.400 -0.019 0.000 2.518 237 K HA -0.057 4.269 4.320 0.009 0.000 0.276 237 K C 1.282 177.861 176.600 -0.036 0.000 0.974 237 K CA -0.417 55.851 56.287 -0.031 0.000 0.986 237 K CB 1.144 33.623 32.500 -0.035 0.000 0.901 237 K HN -0.008 nan 8.250 nan 0.000 0.497 238 L N 3.423 124.629 121.223 -0.028 0.000 2.042 238 L HA -0.226 4.120 4.340 0.009 0.000 0.210 238 L C 2.362 179.201 176.870 -0.052 0.000 1.076 238 L CA 1.808 56.631 54.840 -0.028 0.000 0.749 238 L CB -0.534 41.522 42.059 -0.006 0.000 0.893 238 L HN 0.774 nan 8.230 nan 0.000 0.432 239 E N -0.520 119.657 120.200 -0.038 0.000 2.204 239 E HA -0.181 4.174 4.350 0.009 0.000 0.194 239 E C 1.890 178.381 176.600 -0.181 0.000 0.989 239 E CA 1.209 57.584 56.400 -0.042 0.000 0.824 239 E CB -0.507 29.227 29.700 0.055 0.000 0.756 239 E HN 0.547 nan 8.360 nan 0.000 0.477 240 A N 1.469 124.218 122.820 -0.120 0.000 1.930 240 A HA 0.015 4.341 4.320 0.009 0.000 0.215 240 A C 2.358 179.857 177.584 -0.141 0.000 1.176 240 A CA 1.219 53.181 52.037 -0.124 0.000 0.632 240 A CB -0.425 18.549 19.000 -0.043 0.000 0.819 240 A HN 0.191 nan 8.150 nan 0.000 0.445 241 M N -0.501 119.030 119.600 -0.115 0.000 2.132 241 M HA -0.057 4.428 4.480 0.009 0.000 0.263 241 M C 2.003 178.258 176.300 -0.075 0.000 1.065 241 M CA 1.273 56.528 55.300 -0.076 0.000 1.122 241 M CB -0.500 32.063 32.600 -0.061 0.000 1.365 241 M HN 0.319 nan 8.290 nan 0.000 0.411 242 L N -0.199 120.885 121.223 -0.233 0.000 2.083 242 L HA -0.150 4.196 4.340 0.009 0.000 0.209 242 L C 2.811 179.225 176.870 -0.760 0.000 1.083 242 L CA 1.078 55.666 54.840 -0.420 0.000 0.752 242 L CB -0.771 40.996 42.059 -0.486 0.000 0.899 242 L HN 0.307 nan 8.230 nan 0.000 0.433 243 A N -0.815 121.408 122.820 -0.996 0.000 1.897 243 A HA -0.253 4.073 4.320 0.009 0.000 0.215 243 A C 2.091 179.446 177.584 -0.382 0.000 1.181 243 A CA 1.535 52.914 52.037 -1.096 0.000 0.620 243 A CB -0.753 17.740 19.000 -0.845 0.000 0.821 243 A HN 0.500 nan 8.150 nan 0.000 0.443 244 H N 0.198 119.106 119.070 -0.270 0.000 2.319 244 H HA -0.063 4.498 4.556 0.009 0.000 0.299 244 H C 2.166 177.480 175.328 -0.023 0.000 1.092 244 H CA 2.225 58.221 56.048 -0.086 0.000 1.302 244 H CB -0.201 29.555 29.762 -0.010 0.000 1.373 244 H HN 0.393 nan 8.280 nan 0.000 0.497 245 A N 0.462 123.340 122.820 0.097 0.000 1.883 245 A HA -0.194 4.132 4.320 0.009 0.000 0.217 245 A C 2.259 179.756 177.584 -0.146 0.000 1.186 245 A CA 2.055 54.059 52.037 -0.055 0.000 0.624 245 A CB -0.440 18.538 19.000 -0.036 0.000 0.822 245 A HN 0.446 nan 8.150 nan 0.000 0.444 246 M N -1.122 118.397 119.600 -0.135 0.000 2.288 246 M HA 0.110 4.596 4.480 0.009 0.000 0.266 246 M C 1.956 178.219 176.300 -0.062 0.000 1.072 246 M CA 0.960 56.239 55.300 -0.035 0.000 1.132 246 M CB -1.369 31.284 32.600 0.087 0.000 1.386 246 M HN 0.314 nan 8.290 nan 0.000 0.432 247 L N 0.228 121.384 121.223 -0.112 0.000 2.376 247 L HA -0.108 4.238 4.340 0.009 0.000 0.219 247 L C 2.458 179.255 176.870 -0.122 0.000 1.133 247 L CA 1.042 55.816 54.840 -0.110 0.000 0.816 247 L CB -0.508 41.490 42.059 -0.102 0.000 0.933 247 L HN 0.383 nan 8.230 nan 0.000 0.449 248 S N -0.783 114.823 115.700 -0.157 0.000 2.489 248 S HA 0.043 4.518 4.470 0.009 0.000 0.228 248 S C 0.919 175.477 174.600 -0.070 0.000 0.995 248 S CA -0.144 57.973 58.200 -0.137 0.000 0.934 248 S CB -0.570 62.518 63.200 -0.188 0.000 0.771 248 S HN 0.240 nan 8.310 nan 0.000 0.522 249 I N 3.234 123.787 120.570 -0.028 0.000 2.556 249 I HA 0.229 4.405 4.170 0.009 0.000 0.284 249 I C -2.306 173.860 176.117 0.082 0.000 1.114 249 I CA -2.408 58.925 61.300 0.055 0.000 1.418 249 I CB 0.355 38.462 38.000 0.179 0.000 1.394 249 I HN 0.032 nan 8.210 nan 0.000 0.552 250 P HA -0.043 nan 4.420 nan 0.000 0.265 250 P C 0.408 177.805 177.300 0.162 0.000 1.187 250 P CA 0.473 63.618 63.100 0.074 0.000 0.766 250 P CB 0.726 32.451 31.700 0.043 0.000 0.820 251 A N 1.831 124.721 122.820 0.115 0.000 3.396 251 A HA -0.210 4.116 4.320 0.009 0.000 0.267 251 A C 0.779 178.422 177.584 0.098 0.000 1.139 251 A CA 1.329 53.457 52.037 0.152 0.000 1.115 251 A CB -2.903 16.234 19.000 0.228 0.000 1.133 251 A HN 0.683 nan 8.150 nan 0.000 0.920 252 S N -0.580 115.090 115.700 -0.049 0.000 2.549 252 S HA 0.608 5.084 4.470 0.009 0.000 0.279 252 S C 0.520 174.987 174.600 -0.222 0.000 1.321 252 S CA 0.129 58.087 58.200 -0.404 0.000 1.054 252 S CB 1.298 64.287 63.200 -0.352 0.000 0.899 252 S HN 0.301 nan 8.310 nan 0.000 0.497 253 K N 1.462 121.716 120.400 -0.243 0.000 2.447 253 K HA 0.390 4.716 4.320 0.009 0.000 0.205 253 K C 0.619 177.164 176.600 -0.092 0.000 1.059 253 K CA 0.274 56.484 56.287 -0.128 0.000 1.065 253 K CB 0.863 33.301 32.500 -0.104 0.000 0.885 253 K HN 0.928 nan 8.250 nan 0.000 0.545 254 G N 0.445 109.188 108.800 -0.095 0.000 2.342 254 G HA2 0.470 4.436 3.960 0.009 0.000 0.297 254 G HA3 0.470 4.436 3.960 0.009 0.000 0.297 254 G C -2.119 172.855 174.900 0.122 0.000 1.313 254 G CA -0.774 44.340 45.100 0.024 0.000 0.830 254 G HN -0.015 nan 8.290 nan 0.000 0.506 255 F N 0.644 120.611 119.950 0.028 0.000 2.639 255 F HA 0.632 5.165 4.527 0.009 0.000 0.320 255 F C -1.265 174.595 175.800 0.100 0.000 1.128 255 F CA -0.499 57.525 58.000 0.040 0.000 1.037 255 F CB 1.805 40.786 39.000 -0.032 0.000 1.288 255 F HN 0.864 nan 8.300 nan 0.000 0.463 256 E N 6.402 126.227 120.200 -0.625 0.000 2.366 256 E HA 0.628 4.983 4.350 0.009 0.000 0.278 256 E C -2.048 174.171 176.600 -0.635 0.000 0.923 256 E CA -1.060 55.078 56.400 -0.437 0.000 0.761 256 E CB 3.148 32.816 29.700 -0.054 0.000 1.231 256 E HN 0.746 nan 8.360 nan 0.000 0.443 257 I N 2.052 122.383 120.570 -0.398 0.000 2.569 257 I HA 0.594 4.770 4.170 0.009 0.000 0.296 257 I C 0.690 176.639 176.117 -0.280 0.000 1.028 257 I CA 0.333 61.453 61.300 -0.301 0.000 1.082 257 I CB 1.318 39.249 38.000 -0.116 0.000 1.264 257 I HN 0.974 nan 8.210 nan 0.000 0.429 258 G N 4.527 113.004 108.800 -0.538 0.000 2.583 258 G HA2 -0.406 3.560 3.960 0.009 0.000 0.292 258 G HA3 -0.406 3.560 3.960 0.009 0.000 0.292 258 G C 0.819 175.685 174.900 -0.056 0.000 1.203 258 G CA 0.724 45.499 45.100 -0.541 0.000 0.987 258 G HN 1.237 nan 8.290 nan 0.000 0.554 259 S N 1.007 116.712 115.700 0.008 0.000 2.419 259 S HA 0.283 4.758 4.470 0.009 0.000 0.233 259 S C 2.608 177.253 174.600 0.075 0.000 1.016 259 S CA 1.473 59.730 58.200 0.096 0.000 0.974 259 S CB -0.890 62.444 63.200 0.223 0.000 0.786 259 S HN 2.837 nan 8.310 nan 0.000 0.492 260 G N 1.436 110.221 108.800 -0.025 0.000 2.582 260 G HA2 -0.322 3.644 3.960 0.009 0.000 0.288 260 G HA3 -0.322 3.644 3.960 0.009 0.000 0.288 260 G C 0.303 175.135 174.900 -0.113 0.000 1.247 260 G CA 0.379 45.426 45.100 -0.087 0.000 0.972 260 G HN 0.398 nan 8.290 nan 0.000 0.557 261 F N 1.089 121.051 119.950 0.019 0.000 2.186 261 F HA 0.029 4.562 4.527 0.009 0.000 0.299 261 F C 3.035 178.863 175.800 0.047 0.000 1.090 261 F CA 2.281 60.297 58.000 0.026 0.000 1.307 261 F CB -0.240 38.766 39.000 0.009 0.000 1.019 261 F HN 0.612 nan 8.300 nan 0.000 0.489 262 Q N 0.177 120.106 119.800 0.216 0.000 2.123 262 Q HA -0.075 4.271 4.340 0.009 0.000 0.199 262 Q C 2.245 178.353 176.000 0.181 0.000 0.966 262 Q CA 1.494 57.397 55.803 0.166 0.000 0.845 262 Q CB -0.577 28.233 28.738 0.120 0.000 0.907 262 Q HN 0.373 nan 8.270 nan 0.000 0.439 263 G N 0.229 109.158 108.800 0.215 0.000 2.679 263 G HA2 -0.078 3.887 3.960 0.009 0.000 0.212 263 G HA3 -0.078 3.887 3.960 0.009 0.000 0.212 263 G C 1.284 176.365 174.900 0.301 0.000 1.137 263 G CA 0.482 45.788 45.100 0.344 0.000 0.787 263 G HN 0.258 nan 8.290 nan 0.000 0.534 264 V N 0.961 120.975 119.914 0.167 0.000 2.469 264 V HA -0.174 3.951 4.120 0.009 0.000 0.251 264 V C 2.838 179.003 176.094 0.119 0.000 1.064 264 V CA 2.102 64.469 62.300 0.113 0.000 1.066 264 V CB -0.296 31.578 31.823 0.086 0.000 0.667 264 V HN 0.354 nan 8.190 nan 0.000 0.461 265 S N -1.022 114.749 115.700 0.119 0.000 2.561 265 S HA 0.061 4.537 4.470 0.009 0.000 0.225 265 S C 0.578 175.215 174.600 0.062 0.000 0.977 265 S CA 0.228 58.477 58.200 0.082 0.000 0.926 265 S CB 0.066 63.307 63.200 0.069 0.000 0.769 265 S HN 0.322 nan 8.310 nan 0.000 0.533 266 V N 4.007 123.979 119.914 0.097 0.000 2.417 266 V HA 0.341 4.467 4.120 0.009 0.000 0.291 266 V C -2.267 173.895 176.094 0.114 0.000 1.024 266 V CA -2.355 59.935 62.300 -0.017 0.000 0.861 266 V CB 1.380 33.016 31.823 -0.312 0.000 0.985 266 V HN 0.069 nan 8.190 nan 0.000 0.436 267 P HA 0.070 nan 4.420 nan 0.000 0.268 267 P C 1.108 178.546 177.300 0.230 0.000 1.208 267 P CA 0.205 63.371 63.100 0.110 0.000 0.777 267 P CB 0.712 32.446 31.700 0.056 0.000 0.875 268 G N 1.351 110.271 108.800 0.200 0.000 2.442 268 G HA2 -0.279 3.687 3.960 0.009 0.000 0.219 268 G HA3 -0.279 3.687 3.960 0.009 0.000 0.219 268 G C 1.604 176.622 174.900 0.196 0.000 1.141 268 G CA 1.128 46.355 45.100 0.212 0.000 0.763 268 G HN 0.607 nan 8.290 nan 0.000 0.554 269 S N 1.044 116.823 115.700 0.131 0.000 2.365 269 S HA -0.168 4.308 4.470 0.009 0.000 0.225 269 S C 2.082 176.762 174.600 0.134 0.000 1.039 269 S CA 1.645 59.915 58.200 0.115 0.000 1.033 269 S CB -0.358 62.897 63.200 0.091 0.000 0.887 269 S HN 0.469 nan 8.310 nan 0.000 0.447 270 K N 0.454 120.910 120.400 0.095 0.000 2.148 270 K HA -0.054 4.271 4.320 0.009 0.000 0.204 270 K C 2.103 178.723 176.600 0.033 0.000 1.050 270 K CA 1.415 57.708 56.287 0.010 0.000 0.942 270 K CB -0.337 32.009 32.500 -0.256 0.000 0.724 270 K HN 0.570 nan 8.250 nan 0.000 0.446 271 H N 0.318 119.484 119.070 0.160 0.000 2.353 271 H HA -0.047 4.515 4.556 0.009 0.000 0.300 271 H C 1.468 176.871 175.328 0.126 0.000 1.090 271 H CA 1.583 57.774 56.048 0.237 0.000 1.327 271 H CB 0.107 29.968 29.762 0.165 0.000 1.383 271 H HN 0.161 nan 8.280 nan 0.000 0.508 272 N N -0.387 118.440 118.700 0.213 0.000 2.294 272 N HA -0.007 4.738 4.740 0.009 0.000 0.186 272 N C -0.576 174.986 175.510 0.087 0.000 1.107 272 N CA 0.073 53.197 53.050 0.124 0.000 0.884 272 N CB 0.577 39.122 38.487 0.098 0.000 1.030 272 N HN 0.185 nan 8.380 nan 0.000 0.482 273 D N 0.733 121.200 120.400 0.111 0.000 2.414 273 D HA 0.043 4.689 4.640 0.009 0.000 0.242 273 D C -1.293 175.028 176.300 0.035 0.000 1.129 273 D CA -1.397 52.664 54.000 0.103 0.000 0.885 273 D CB 0.824 41.722 40.800 0.162 0.000 1.198 273 D HN 0.109 nan 8.370 nan 0.000 0.437 274 P HA -0.055 nan 4.420 nan 0.000 0.225 274 P C -0.367 176.490 177.300 -0.740 0.000 1.148 274 P CA 0.918 63.785 63.100 -0.388 0.000 0.779 274 P CB 0.216 31.644 31.700 -0.453 0.000 0.780 275 F N -2.442 117.574 119.950 0.111 0.000 2.599 275 F HA 0.540 5.072 4.527 0.009 0.000 0.311 275 F C -0.036 175.882 175.800 0.196 0.000 1.076 275 F CA -1.191 56.885 58.000 0.126 0.000 0.937 275 F CB 1.304 40.349 39.000 0.075 0.000 1.282 275 F HN -0.269 nan 8.300 nan 0.000 0.460 286 T N 2.132 116.808 114.554 0.203 0.000 2.932 286 T HA 0.149 4.504 4.350 0.009 0.000 0.312 286 T C 0.809 175.518 174.700 0.015 0.000 1.071 286 T CA 0.404 62.524 62.100 0.034 0.000 1.128 286 T CB 0.466 69.333 68.868 -0.002 0.000 0.984 286 T HN 0.501 nan 8.240 nan 0.000 0.549 287 K N 2.434 122.782 120.400 -0.086 0.000 2.550 287 K HA 0.246 4.572 4.320 0.009 0.000 0.280 287 K C 0.920 177.515 176.600 -0.008 0.000 0.987 287 K CA 0.220 56.495 56.287 -0.021 0.000 1.048 287 K CB -0.916 31.543 32.500 -0.069 0.000 0.879 287 K HN 0.854 nan 8.250 nan 0.000 0.491 288 T N -0.753 113.798 114.554 -0.004 0.000 2.816 288 T HA 0.195 4.551 4.350 0.009 0.000 0.282 288 T C 0.420 175.089 174.700 -0.052 0.000 0.993 288 T CA -0.549 61.524 62.100 -0.044 0.000 0.994 288 T CB 0.704 69.511 68.868 -0.102 0.000 1.025 288 T HN 0.601 nan 8.240 nan 0.000 0.529 289 N N 1.526 120.213 118.700 -0.022 0.000 2.466 289 N HA 0.069 4.814 4.740 0.009 0.000 0.263 289 N C 0.391 175.952 175.510 0.085 0.000 1.178 289 N CA -0.255 52.826 53.050 0.052 0.000 0.983 289 N CB -0.619 37.945 38.487 0.128 0.000 1.331 289 N HN 0.498 nan 8.380 nan 0.000 0.500 290 N N 0.597 119.285 118.700 -0.019 0.000 2.405 290 N HA -0.088 4.658 4.740 0.009 0.000 0.175 290 N C 1.285 176.796 175.510 0.002 0.000 1.051 290 N CA 0.444 53.462 53.050 -0.052 0.000 0.899 290 N CB 0.148 38.576 38.487 -0.098 0.000 1.000 290 N HN 0.569 nan 8.380 nan 0.000 0.451 291 S N 0.086 115.777 115.700 -0.014 0.000 2.461 291 S HA 0.080 4.556 4.470 0.009 0.000 0.228 291 S C 1.546 176.053 174.600 -0.154 0.000 1.005 291 S CA 0.780 58.945 58.200 -0.058 0.000 0.942 291 S CB -0.282 62.896 63.200 -0.035 0.000 0.776 291 S HN 0.350 nan 8.310 nan 0.000 0.514 292 G N 0.829 109.481 108.800 -0.247 0.000 2.176 292 G HA2 0.126 4.092 3.960 0.009 0.000 0.252 292 G HA3 0.126 4.092 3.960 0.009 0.000 0.252 292 G C 1.015 175.807 174.900 -0.179 0.000 1.024 292 G CA 0.373 45.163 45.100 -0.517 0.000 0.755 292 G HN 1.860 nan 8.290 nan 0.000 0.507 293 G N -3.046 105.719 108.800 -0.057 0.000 2.141 293 G HA2 0.147 4.113 3.960 0.009 0.000 0.242 293 G HA3 0.147 4.113 3.960 0.009 0.000 0.242 293 G C 0.609 175.506 174.900 -0.006 0.000 0.982 293 G CA 1.052 46.149 45.100 -0.005 0.000 0.662 293 G HN 2.312 nan 8.290 nan 0.000 0.527 294 V N -3.272 116.629 119.914 -0.022 0.000 2.656 294 V HA 0.898 5.024 4.120 0.009 0.000 0.307 294 V C -0.515 175.565 176.094 -0.023 0.000 1.051 294 V CA -1.124 61.166 62.300 -0.017 0.000 0.893 294 V CB 1.932 33.746 31.823 -0.015 0.000 0.999 294 V HN 0.307 nan 8.190 nan 0.000 0.426 295 Q N 1.934 121.722 119.800 -0.020 0.000 2.305 295 Q HA 0.631 4.976 4.340 0.009 0.000 0.271 295 Q C 0.719 176.704 176.000 -0.026 0.000 1.046 295 Q CA -0.383 55.406 55.803 -0.023 0.000 0.798 295 Q CB 2.023 30.750 28.738 -0.018 0.000 1.286 295 Q HN 1.704 nan 8.270 nan 0.000 0.435 296 G N 1.350 110.131 108.800 -0.032 0.000 2.296 296 G HA2 -0.257 3.709 3.960 0.009 0.000 0.282 296 G HA3 -0.257 3.709 3.960 0.009 0.000 0.282 296 G C 0.767 175.643 174.900 -0.040 0.000 1.014 296 G CA 0.890 45.967 45.100 -0.038 0.000 0.812 296 G HN 1.415 nan 8.290 nan 0.000 0.508 297 G N -1.533 107.246 108.800 -0.035 0.000 2.159 297 G HA2 -0.107 3.859 3.960 0.009 0.000 0.256 297 G HA3 -0.107 3.859 3.960 0.009 0.000 0.256 297 G C 0.469 175.354 174.900 -0.024 0.000 0.977 297 G CA 0.888 45.968 45.100 -0.033 0.000 0.652 297 G HN 2.263 nan 8.290 nan 0.000 0.531 298 I N -1.630 118.929 120.570 -0.019 0.000 2.785 298 I HA 0.818 4.994 4.170 0.009 0.000 0.302 298 I C 0.477 176.591 176.117 -0.005 0.000 1.069 298 I CA -0.664 60.629 61.300 -0.011 0.000 1.045 298 I CB 2.108 40.101 38.000 -0.011 0.000 1.236 298 I HN 0.322 nan 8.210 nan 0.000 0.429 299 S N 2.375 118.077 115.700 0.002 0.000 2.549 299 S HA 0.086 4.561 4.470 0.009 0.000 0.286 299 S C 0.407 175.009 174.600 0.004 0.000 1.314 299 S CA -0.178 58.027 58.200 0.007 0.000 1.062 299 S CB 0.310 63.518 63.200 0.014 0.000 0.865 299 S HN 0.874 nan 8.310 nan 0.000 0.498 300 N N 1.441 120.143 118.700 0.004 0.000 2.214 300 N HA 0.259 5.004 4.740 0.009 0.000 0.214 300 N C 1.204 176.717 175.510 0.005 0.000 1.132 300 N CA 0.093 53.144 53.050 0.002 0.000 0.856 300 N CB -0.151 38.335 38.487 -0.001 0.000 1.020 300 N HN 1.158 nan 8.380 nan 0.000 0.509 301 G N -0.578 108.227 108.800 0.009 0.000 2.234 301 G HA2 -0.308 3.657 3.960 0.009 0.000 0.260 301 G HA3 -0.308 3.657 3.960 0.009 0.000 0.260 301 G C -0.030 174.877 174.900 0.013 0.000 0.987 301 G CA 0.372 45.477 45.100 0.009 0.000 0.625 301 G HN 0.392 nan 8.290 nan 0.000 0.532 302 E N 0.948 121.158 120.200 0.017 0.000 2.391 302 E HA 0.242 4.598 4.350 0.009 0.000 0.255 302 E C 0.621 177.247 176.600 0.043 0.000 1.187 302 E CA -0.682 55.733 56.400 0.026 0.000 0.941 302 E CB 0.125 29.842 29.700 0.029 0.000 1.010 302 E HN 0.305 nan 8.360 nan 0.000 0.458 303 N N 1.009 119.745 118.700 0.060 0.000 2.458 303 N HA 0.015 4.760 4.740 0.009 0.000 0.258 303 N C -0.060 175.531 175.510 0.134 0.000 1.219 303 N CA 0.211 53.316 53.050 0.091 0.000 0.902 303 N CB 0.310 38.850 38.487 0.089 0.000 1.076 303 N HN 0.269 nan 8.380 nan 0.000 0.455 304 I N 3.323 123.967 120.570 0.124 0.000 2.441 304 I HA 0.123 4.298 4.170 0.009 0.000 0.287 304 I C -0.160 176.080 176.117 0.205 0.000 1.049 304 I CA -0.381 60.996 61.300 0.128 0.000 1.381 304 I CB -0.226 37.876 38.000 0.170 0.000 1.409 304 I HN 0.494 nan 8.210 nan 0.000 0.523 305 Y N 5.898 126.257 120.300 0.099 0.000 2.504 305 Y HA 0.749 5.304 4.550 0.009 0.000 0.344 305 Y C -1.206 174.745 175.900 0.084 0.000 1.023 305 Y CA -1.728 56.379 58.100 0.012 0.000 1.020 305 Y CB 1.480 39.926 38.460 -0.023 0.000 1.282 305 Y HN 0.423 nan 8.280 nan 0.000 0.454 306 F N -0.546 119.412 119.950 0.013 0.000 2.686 306 F HA 0.912 5.444 4.527 0.009 0.000 0.311 306 F C -1.386 174.332 175.800 -0.136 0.000 1.128 306 F CA -1.339 56.539 58.000 -0.202 0.000 0.946 306 F CB 1.675 40.430 39.000 -0.408 0.000 1.336 306 F HN 0.489 nan 8.300 nan 0.000 0.457 307 S N 0.627 116.316 115.700 -0.019 0.000 2.548 307 S HA 0.837 5.312 4.470 0.009 0.000 0.286 307 S C -1.483 173.135 174.600 0.030 0.000 1.098 307 S CA -0.767 57.422 58.200 -0.020 0.000 0.930 307 S CB 2.166 65.351 63.200 -0.026 0.000 1.070 307 S HN 0.630 nan 8.310 nan 0.000 0.480 308 V N 3.778 123.729 119.914 0.061 0.000 2.577 308 V HA 0.523 4.648 4.120 0.009 0.000 0.303 308 V C -2.526 173.492 176.094 -0.128 0.000 1.042 308 V CA -1.974 60.315 62.300 -0.018 0.000 0.872 308 V CB 1.926 33.765 31.823 0.026 0.000 0.998 308 V HN 0.661 nan 8.190 nan 0.000 0.423 309 P HA 0.554 nan 4.420 nan 0.000 0.288 309 P C -1.347 175.697 177.300 -0.427 0.000 1.267 309 P CA -0.381 62.619 63.100 -0.167 0.000 0.815 309 P CB 0.933 32.563 31.700 -0.116 0.000 0.989 310 F N 0.743 120.691 119.950 -0.003 0.000 2.532 310 F HA 0.473 5.006 4.527 0.010 0.000 0.321 310 F C 1.049 176.838 175.800 -0.018 0.000 1.089 310 F CA -0.826 57.170 58.000 -0.007 0.000 0.926 310 F CB 2.313 41.311 39.000 -0.004 0.000 1.168 310 F HN 0.086 nan 8.300 nan 0.000 0.459 311 K N 0.512 120.993 120.400 0.135 0.000 2.118 311 K HA 0.276 4.601 4.320 0.009 0.000 0.264 311 K C 0.811 177.460 176.600 0.081 0.000 1.000 311 K CA -0.175 56.153 56.287 0.068 0.000 0.929 311 K CB 1.556 34.070 32.500 0.023 0.000 1.021 311 K HN 0.672 nan 8.250 nan 0.000 0.463 312 S N 0.846 116.568 115.700 0.036 0.000 2.425 312 S HA -0.015 4.461 4.470 0.009 0.000 0.225 312 S C 0.553 175.157 174.600 0.006 0.000 1.024 312 S CA 0.430 58.648 58.200 0.029 0.000 0.951 312 S CB 0.151 63.365 63.200 0.022 0.000 0.796 312 S HN 0.461 nan 8.310 nan 0.000 0.498 338 H N 0.198 119.270 119.070 0.003 0.000 2.546 338 H HA 0.176 4.737 4.556 0.009 0.000 0.365 338 H C -0.035 175.294 175.328 0.000 0.000 1.220 338 H CA 0.271 56.319 56.048 0.001 0.000 1.386 338 H CB 1.105 30.871 29.762 0.006 0.000 1.510 338 H HN 0.534 nan 8.280 nan 0.000 0.591 339 D N 0.102 120.590 120.400 0.145 0.000 2.855 339 D HA 0.067 4.713 4.640 0.009 0.000 0.257 339 D C -1.400 174.936 176.300 0.059 0.000 1.542 339 D CA 0.033 54.075 54.000 0.070 0.000 1.164 339 D CB -0.541 40.281 40.800 0.036 0.000 1.004 339 D HN 0.498 nan 8.370 nan 0.000 0.293 340 P HA 0.401 nan 4.420 nan 0.000 0.241 340 P C -0.878 176.436 177.300 0.023 0.000 1.783 340 P CA 0.179 63.306 63.100 0.045 0.000 1.052 340 P CB 0.539 32.275 31.700 0.060 0.000 1.594 341 A N -0.227 122.597 122.820 0.007 0.000 2.462 341 A HA 0.153 4.478 4.320 0.009 0.000 0.261 341 A C 1.704 179.257 177.584 -0.050 0.000 1.323 341 A CA -0.057 51.971 52.037 -0.015 0.000 0.913 341 A CB -0.699 18.293 19.000 -0.013 0.000 1.028 341 A HN 0.146 nan 8.150 nan 0.000 0.511 342 V N 0.031 119.914 119.914 -0.051 0.000 2.282 342 V HA -0.259 3.867 4.120 0.009 0.000 0.249 342 V C 2.416 178.374 176.094 -0.227 0.000 1.057 342 V CA 3.283 65.518 62.300 -0.109 0.000 1.032 342 V CB -0.608 31.184 31.823 -0.052 0.000 0.645 342 V HN 0.638 nan 8.190 nan 0.000 0.447 343 T N 1.118 115.571 114.554 -0.167 0.000 2.639 343 T HA -0.048 4.308 4.350 0.009 0.000 0.261 343 T C -0.091 174.484 174.700 -0.208 0.000 1.053 343 T CA 1.887 63.852 62.100 -0.226 0.000 1.158 343 T CB -1.471 67.365 68.868 -0.053 0.000 0.863 343 T HN 0.537 nan 8.240 nan 0.000 0.413 344 P HA -0.059 nan 4.420 nan 0.000 0.218 344 P C 1.259 178.499 177.300 -0.099 0.000 1.148 344 P CA 1.255 64.310 63.100 -0.074 0.000 0.822 344 P CB -0.134 31.547 31.700 -0.032 0.000 0.784 345 R N -0.336 120.091 120.500 -0.121 0.000 2.189 345 R HA 0.060 4.405 4.340 0.009 0.000 0.223 345 R C 2.180 178.385 176.300 -0.158 0.000 1.092 345 R CA 1.105 57.136 56.100 -0.116 0.000 0.989 345 R CB -0.652 29.585 30.300 -0.106 0.000 0.876 345 R HN 0.148 nan 8.270 nan 0.000 0.457 346 A N 0.559 123.216 122.820 -0.272 0.000 2.208 346 A HA 0.034 4.359 4.320 0.009 0.000 0.209 346 A C 1.878 179.352 177.584 -0.185 0.000 1.161 346 A CA 0.329 52.157 52.037 -0.348 0.000 0.782 346 A CB -0.243 18.216 19.000 -0.902 0.000 0.816 346 A HN 0.158 nan 8.150 nan 0.000 0.477 347 I N 0.639 121.134 120.570 -0.126 0.000 2.151 347 I HA -0.190 3.985 4.170 0.009 0.000 0.243 347 I C -0.540 175.569 176.117 -0.013 0.000 1.080 347 I CA 1.589 62.861 61.300 -0.047 0.000 1.339 347 I CB -0.739 37.248 38.000 -0.022 0.000 1.039 347 I HN 0.228 nan 8.210 nan 0.000 0.409 348 P HA -0.101 nan 4.420 nan 0.000 0.221 348 P C 1.733 179.035 177.300 0.004 0.000 1.150 348 P CA 1.492 64.591 63.100 -0.003 0.000 0.800 348 P CB -0.122 31.571 31.700 -0.011 0.000 0.787 349 I N -1.291 119.275 120.570 -0.006 0.000 2.233 349 I HA -0.158 4.018 4.170 0.009 0.000 0.243 349 I C 2.306 178.451 176.117 0.047 0.000 1.093 349 I CA 1.067 62.371 61.300 0.007 0.000 1.380 349 I CB -1.089 36.911 38.000 0.001 0.000 1.067 349 I HN -0.203 nan 8.210 nan 0.000 0.413 350 V N 1.288 121.254 119.914 0.087 0.000 2.287 350 V HA -0.289 3.836 4.120 0.009 0.000 0.248 350 V C 2.457 178.638 176.094 0.145 0.000 1.053 350 V CA 2.065 64.462 62.300 0.163 0.000 1.027 350 V CB -0.749 31.190 31.823 0.192 0.000 0.646 350 V HN 0.442 nan 8.190 nan 0.000 0.447 351 E N 0.214 120.466 120.200 0.088 0.000 2.085 351 E HA -0.222 4.134 4.350 0.009 0.000 0.194 351 E C 2.328 178.967 176.600 0.065 0.000 0.994 351 E CA 1.386 57.832 56.400 0.076 0.000 0.801 351 E CB -0.384 29.345 29.700 0.048 0.000 0.743 351 E HN 0.614 nan 8.360 nan 0.000 0.453 352 A N 1.156 124.002 122.820 0.042 0.000 1.877 352 A HA -0.190 4.136 4.320 0.009 0.000 0.216 352 A C 2.147 179.736 177.584 0.009 0.000 1.186 352 A CA 1.348 53.399 52.037 0.024 0.000 0.620 352 A CB -0.300 18.705 19.000 0.009 0.000 0.822 352 A HN 0.115 nan 8.150 nan 0.000 0.443 353 M N -0.267 119.329 119.600 -0.006 0.000 2.175 353 M HA -0.086 4.400 4.480 0.009 0.000 0.264 353 M C 2.166 178.476 176.300 0.016 0.000 1.063 353 M CA 1.893 57.149 55.300 -0.074 0.000 1.119 353 M CB -1.958 30.584 32.600 -0.098 0.000 1.377 353 M HN 0.449 nan 8.290 nan 0.000 0.415 354 T N 1.176 115.792 114.554 0.102 0.000 2.708 354 T HA -0.079 4.277 4.350 0.009 0.000 0.266 354 T C 1.908 176.665 174.700 0.096 0.000 1.037 354 T CA 1.737 63.930 62.100 0.156 0.000 1.146 354 T CB -0.326 68.699 68.868 0.262 0.000 0.865 354 T HN 0.479 nan 8.240 nan 0.000 0.435 355 A N 1.159 124.015 122.820 0.059 0.000 1.902 355 A HA 0.017 4.342 4.320 0.009 0.000 0.217 355 A C 2.320 179.880 177.584 -0.040 0.000 1.181 355 A CA 1.182 53.223 52.037 0.007 0.000 0.623 355 A CB -0.870 18.131 19.000 0.001 0.000 0.818 355 A HN 0.470 nan 8.150 nan 0.000 0.443 356 L N -0.644 120.583 121.223 0.006 0.000 2.012 356 L HA -0.183 4.162 4.340 0.009 0.000 0.210 356 L C 2.554 179.519 176.870 0.159 0.000 1.073 356 L CA 1.219 56.099 54.840 0.066 0.000 0.748 356 L CB -0.639 41.539 42.059 0.199 0.000 0.891 356 L HN 0.250 nan 8.230 nan 0.000 0.431 357 V N 0.109 120.155 119.914 0.219 0.000 2.295 357 V HA -0.286 3.840 4.120 0.009 0.000 0.246 357 V C 2.341 178.484 176.094 0.082 0.000 1.049 357 V CA 1.743 64.165 62.300 0.203 0.000 1.024 357 V CB -0.335 31.592 31.823 0.173 0.000 0.648 357 V HN 0.346 nan 8.190 nan 0.000 0.447 358 L N -0.240 121.013 121.223 0.050 0.000 2.156 358 L HA -0.067 4.279 4.340 0.009 0.000 0.208 358 L C 2.666 179.539 176.870 0.007 0.000 1.095 358 L CA 1.215 56.071 54.840 0.026 0.000 0.770 358 L CB -0.746 41.328 42.059 0.025 0.000 0.914 358 L HN 0.345 nan 8.230 nan 0.000 0.439 359 A N 0.004 122.790 122.820 -0.055 0.000 1.873 359 A HA -0.262 4.064 4.320 0.009 0.000 0.215 359 A C 1.985 179.606 177.584 0.062 0.000 1.186 359 A CA 1.983 53.987 52.037 -0.055 0.000 0.616 359 A CB -0.594 18.072 19.000 -0.558 0.000 0.823 359 A HN 0.360 nan 8.150 nan 0.000 0.442 360 D N -0.015 120.411 120.400 0.042 0.000 2.106 360 D HA -0.119 4.527 4.640 0.009 0.000 0.191 360 D C 2.125 178.476 176.300 0.085 0.000 0.997 360 D CA 1.928 55.999 54.000 0.119 0.000 0.834 360 D CB -0.313 40.534 40.800 0.078 0.000 0.956 360 D HN 0.332 nan 8.370 nan 0.000 0.448 361 A N -0.081 122.772 122.820 0.055 0.000 1.940 361 A HA -0.141 4.185 4.320 0.009 0.000 0.219 361 A C 2.207 179.828 177.584 0.061 0.000 1.176 361 A CA 1.467 53.529 52.037 0.042 0.000 0.631 361 A CB -0.795 18.222 19.000 0.028 0.000 0.814 361 A HN 0.382 nan 8.150 nan 0.000 0.446 362 L N -0.282 120.992 121.223 0.085 0.000 2.056 362 L HA -0.049 4.296 4.340 0.009 0.000 0.207 362 L C 2.270 179.227 176.870 0.144 0.000 1.078 362 L CA 1.501 56.400 54.840 0.100 0.000 0.749 362 L CB -0.437 41.677 42.059 0.092 0.000 0.901 362 L HN 0.400 nan 8.230 nan 0.000 0.433 363 L N -0.897 120.441 121.223 0.191 0.000 2.012 363 L HA -0.259 4.087 4.340 0.009 0.000 0.210 363 L C 2.544 179.474 176.870 0.099 0.000 1.073 363 L CA 1.735 56.672 54.840 0.162 0.000 0.748 363 L CB -0.593 41.557 42.059 0.152 0.000 0.891 363 L HN 0.284 nan 8.230 nan 0.000 0.431 364 I N -0.713 119.903 120.570 0.077 0.000 2.286 364 I HA -0.281 3.894 4.170 0.009 0.000 0.248 364 I C 2.785 178.935 176.117 0.055 0.000 1.115 364 I CA 1.081 62.412 61.300 0.051 0.000 1.392 364 I CB -0.385 37.633 38.000 0.031 0.000 1.065 364 I HN 0.396 nan 8.210 nan 0.000 0.418 365 Q N 1.324 121.159 119.800 0.058 0.000 2.119 365 Q HA -0.202 4.143 4.340 0.009 0.000 0.201 365 Q C 2.032 178.075 176.000 0.072 0.000 0.972 365 Q CA 1.362 57.198 55.803 0.055 0.000 0.847 365 Q CB 0.087 28.852 28.738 0.046 0.000 0.903 365 Q HN 0.368 nan 8.270 nan 0.000 0.433 366 K N 0.269 120.721 120.400 0.085 0.000 2.148 366 K HA -0.022 4.304 4.320 0.009 0.000 0.204 366 K C 2.012 178.680 176.600 0.114 0.000 1.050 366 K CA 0.875 57.222 56.287 0.099 0.000 0.942 366 K CB -0.415 32.148 32.500 0.104 0.000 0.724 366 K HN 0.246 nan 8.250 nan 0.000 0.446 367 A N 1.784 124.659 122.820 0.092 0.000 1.927 367 A HA -0.202 4.124 4.320 0.009 0.000 0.220 367 A C 1.919 179.605 177.584 0.170 0.000 1.185 367 A CA 1.599 53.695 52.037 0.099 0.000 0.639 367 A CB -0.255 18.783 19.000 0.064 0.000 0.820 367 A HN 0.276 nan 8.150 nan 0.000 0.451 368 R N -1.337 119.240 120.500 0.128 0.000 2.397 368 R HA 0.103 4.448 4.340 0.009 0.000 0.241 368 R C 0.814 177.167 176.300 0.088 0.000 0.914 368 R CA 0.282 56.449 56.100 0.112 0.000 1.071 368 R CB 0.060 30.398 30.300 0.064 0.000 1.116 368 R HN 0.553 nan 8.270 nan 0.000 0.524 369 D N 0.944 121.411 120.400 0.111 0.000 2.106 369 D HA -0.123 4.523 4.640 0.009 0.000 0.203 369 D C 1.521 177.876 176.300 0.093 0.000 0.977 369 D CA 0.761 54.811 54.000 0.083 0.000 0.844 369 D CB 0.078 40.931 40.800 0.088 0.000 1.002 369 D HN -0.004 nan 8.370 nan 0.000 0.461 370 F N 2.607 122.567 119.950 0.016 0.000 2.054 370 F HA -0.298 4.235 4.527 0.010 0.000 0.294 370 F C 1.628 177.434 175.800 0.010 0.000 1.126 370 F CA 2.059 60.067 58.000 0.014 0.000 1.226 370 F CB -1.171 37.839 39.000 0.016 0.000 0.947 370 F HN -0.038 nan 8.300 nan 0.000 0.509 371 S N 0.000 115.568 115.700 -0.220 0.000 2.498 371 S HA 0.000 4.476 4.470 0.009 0.000 0.327 371 S CA 0.000 57.999 58.200 -0.334 0.000 1.107 371 S CB 0.000 63.207 63.200 0.011 0.000 0.593 371 S HN 0.000 nan 8.310 nan 0.000 0.517