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 2w3n_1_C DATA FIRST_RESID 4 DATA SEQUENCE HAEPLKPSDE IDMDLGHSVA AQKFKEIREV LEGNRYWARK VTSEEPEFMA DATA SEQUENCE EQVKGQAPNF LWIGCADSRV PEVTIMARKP GDVFVQRNVA NQFKPEDDSS DATA SEQUENCE QALLNYAIMN VGVTHVMVVG HTGCGGCIAA FDQPLPXXXN PGGTPLVRYL DATA SEQUENCE EPIIRLKHSL PEGSDVNDLI KENVKMAVKN VVNSPTIQGA WEQARKGEFR DATA SEQUENCE EVFVHGWLYD LSTGNIVDLN VTQGPHPF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.329 175.328 0.001 0.000 0.993 4 H CA 0.000 56.048 56.048 0.001 0.000 1.023 4 H CB 0.000 29.762 29.762 0.001 0.000 1.292 5 A N 2.605 125.440 122.820 0.026 0.000 2.546 5 A HA 0.176 4.496 4.320 -0.000 0.000 0.243 5 A C 0.004 177.569 177.584 -0.032 0.000 1.063 5 A CA 0.501 52.518 52.037 -0.033 0.000 0.757 5 A CB -0.033 18.970 19.000 0.006 0.000 0.991 5 A HN 0.450 nan 8.150 nan 0.000 0.503 6 E N 2.511 122.681 120.200 -0.050 0.000 2.242 6 E HA 0.437 4.787 4.350 -0.000 0.000 0.275 6 E C -2.011 174.578 176.600 -0.019 0.000 1.002 6 E CA -1.659 54.721 56.400 -0.033 0.000 0.841 6 E CB 0.688 30.362 29.700 -0.043 0.000 1.109 6 E HN 0.667 nan 8.360 nan 0.000 0.394 7 P HA 0.104 nan 4.420 nan 0.000 0.274 7 P C -0.598 176.697 177.300 -0.008 0.000 1.237 7 P CA -0.594 62.501 63.100 -0.008 0.000 0.793 7 P CB 0.564 32.261 31.700 -0.005 0.000 0.977 8 L N 1.214 122.432 121.223 -0.007 0.000 2.483 8 L HA 0.050 4.390 4.340 -0.000 0.000 0.276 8 L C 1.442 178.311 176.870 -0.001 0.000 1.213 8 L CA 0.178 55.014 54.840 -0.005 0.000 0.843 8 L CB -0.666 41.390 42.059 -0.006 0.000 1.107 8 L HN 0.559 nan 8.230 nan 0.000 0.487 9 K N 2.931 123.334 120.400 0.005 0.000 2.319 9 K HA 0.183 4.503 4.320 -0.000 0.000 0.265 9 K C -1.990 174.620 176.600 0.017 0.000 1.000 9 K CA -1.320 54.977 56.287 0.016 0.000 0.943 9 K CB -0.128 32.386 32.500 0.024 0.000 0.950 9 K HN 0.249 nan 8.250 nan 0.000 0.485 10 P HA -0.274 nan 4.420 nan 0.000 0.216 10 P C 1.533 178.819 177.300 -0.022 0.000 1.150 10 P CA 1.861 64.964 63.100 0.005 0.000 0.843 10 P CB 0.046 31.793 31.700 0.078 0.000 0.787 11 S N -1.366 114.369 115.700 0.059 0.000 2.402 11 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 11 S C 1.682 176.294 174.600 0.020 0.000 1.021 11 S CA 1.428 59.671 58.200 0.072 0.000 0.974 11 S CB -1.141 62.138 63.200 0.133 0.000 0.800 11 S HN 0.033 nan 8.310 nan 0.000 0.484 12 D N 1.483 121.891 120.400 0.013 0.000 2.123 12 D HA 0.019 4.659 4.640 -0.000 0.000 0.200 12 D C 2.064 178.359 176.300 -0.010 0.000 0.976 12 D CA 1.139 55.142 54.000 0.004 0.000 0.831 12 D CB -0.400 40.403 40.800 0.005 0.000 0.974 12 D HN 0.626 nan 8.370 nan 0.000 0.469 13 E N 0.050 120.237 120.200 -0.023 0.000 2.106 13 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 13 E C 2.239 178.812 176.600 -0.045 0.000 0.984 13 E CA 0.377 56.758 56.400 -0.032 0.000 0.806 13 E CB 0.082 29.759 29.700 -0.039 0.000 0.750 13 E HN 0.275 nan 8.360 nan 0.000 0.458 14 I N 1.014 121.535 120.570 -0.082 0.000 2.163 14 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 14 I C 2.152 178.248 176.117 -0.035 0.000 1.081 14 I CA 1.311 62.550 61.300 -0.102 0.000 1.353 14 I CB -0.389 37.466 38.000 -0.242 0.000 1.054 14 I HN 0.014 nan 8.210 nan 0.000 0.407 15 D N 0.573 120.963 120.400 -0.017 0.000 2.149 15 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 15 D C 2.217 178.524 176.300 0.013 0.000 1.001 15 D CA 1.650 55.653 54.000 0.005 0.000 0.849 15 D CB -0.309 40.498 40.800 0.011 0.000 0.939 15 D HN 0.374 nan 8.370 nan 0.000 0.449 16 M N 0.104 119.710 119.600 0.010 0.000 2.132 16 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 16 M C 2.133 178.459 176.300 0.042 0.000 1.065 16 M CA 1.384 56.696 55.300 0.019 0.000 1.122 16 M CB -0.237 32.368 32.600 0.009 0.000 1.365 16 M HN 0.036 nan 8.290 nan 0.000 0.411 17 D N 0.516 120.939 120.400 0.038 0.000 2.178 17 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 17 D C 1.704 178.131 176.300 0.211 0.000 0.980 17 D CA 1.137 55.180 54.000 0.072 0.000 0.842 17 D CB 0.015 40.830 40.800 0.025 0.000 0.948 17 D HN 0.305 nan 8.370 nan 0.000 0.472 18 L N -0.677 120.628 121.223 0.136 0.000 2.558 18 L HA 0.200 4.540 4.340 -0.000 0.000 0.225 18 L C 2.294 179.159 176.870 -0.008 0.000 1.128 18 L CA 0.411 55.305 54.840 0.091 0.000 0.868 18 L CB -0.177 41.896 42.059 0.024 0.000 1.006 18 L HN 0.078 nan 8.230 nan 0.000 0.454 19 G N 0.229 109.062 108.800 0.056 0.000 2.479 19 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 19 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 19 G C 1.453 176.364 174.900 0.018 0.000 1.115 19 G CA 0.817 45.930 45.100 0.022 0.000 0.757 19 G HN 0.611 nan 8.290 nan 0.000 0.560 20 H N -0.009 119.063 119.070 0.005 0.000 2.457 20 H HA 0.041 4.597 4.556 -0.000 0.000 0.294 20 H C 0.947 176.283 175.328 0.012 0.000 1.064 20 H CA 1.147 57.199 56.048 0.007 0.000 1.330 20 H CB -0.414 29.352 29.762 0.007 0.000 1.395 20 H HN 0.253 nan 8.280 nan 0.000 0.541 21 S N 1.084 116.392 115.700 -0.653 0.000 2.411 21 S HA 0.290 4.760 4.470 -0.000 0.000 0.294 21 S C 1.342 175.838 174.600 -0.174 0.000 1.115 21 S CA -0.498 57.436 58.200 -0.443 0.000 1.071 21 S CB 0.863 63.767 63.200 -0.494 0.000 0.967 21 S HN 0.166 nan 8.310 nan 0.000 0.488 22 V N 5.930 125.791 119.914 -0.088 0.000 2.282 22 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 22 V C 2.837 178.917 176.094 -0.023 0.000 1.057 22 V CA 2.485 64.759 62.300 -0.043 0.000 1.032 22 V CB -1.440 30.374 31.823 -0.015 0.000 0.645 22 V HN 0.960 nan 8.190 nan 0.000 0.447 23 A N -0.133 122.704 122.820 0.028 0.000 1.930 23 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 23 A C 2.401 180.071 177.584 0.145 0.000 1.175 23 A CA 1.856 53.989 52.037 0.161 0.000 0.627 23 A CB -0.751 18.385 19.000 0.226 0.000 0.815 23 A HN 0.605 nan 8.150 nan 0.000 0.443 24 A N -0.884 121.959 122.820 0.039 0.000 2.024 24 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 24 A C 1.987 179.566 177.584 -0.007 0.000 1.164 24 A CA 1.667 53.716 52.037 0.021 0.000 0.643 24 A CB -0.350 18.628 19.000 -0.038 0.000 0.806 24 A HN 0.499 nan 8.150 nan 0.000 0.451 25 Q N 0.036 119.810 119.800 -0.044 0.000 2.311 25 Q HA -0.028 4.312 4.340 -0.000 0.000 0.203 25 Q C 1.513 177.440 176.000 -0.121 0.000 0.954 25 Q CA 1.348 57.111 55.803 -0.067 0.000 0.885 25 Q CB -0.208 28.490 28.738 -0.066 0.000 0.963 25 Q HN 0.758 nan 8.270 nan 0.000 0.471 26 K N -0.780 119.499 120.400 -0.201 0.000 2.308 26 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 26 K C -0.173 176.050 176.600 -0.628 0.000 1.049 26 K CA 0.240 56.238 56.287 -0.480 0.000 0.991 26 K CB 0.639 32.694 32.500 -0.741 0.000 0.836 26 K HN 0.024 nan 8.250 nan 0.000 0.500 27 F N 1.280 121.220 119.950 -0.018 0.000 2.499 27 F HA 0.083 4.610 4.527 -0.000 0.000 0.333 27 F C 1.162 176.955 175.800 -0.012 0.000 1.138 27 F CA -1.122 56.869 58.000 -0.014 0.000 0.945 27 F CB 1.692 40.683 39.000 -0.016 0.000 1.181 27 F HN -0.259 nan 8.300 nan 0.000 0.435 28 K N 0.321 120.804 120.400 0.139 0.000 2.097 28 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 28 K C 1.235 177.891 176.600 0.093 0.000 1.049 28 K CA 1.841 58.181 56.287 0.089 0.000 0.933 28 K CB -0.667 31.867 32.500 0.057 0.000 0.717 28 K HN 0.694 nan 8.250 nan 0.000 0.442 29 E N 0.923 121.188 120.200 0.108 0.000 2.097 29 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 29 E C 2.149 178.778 176.600 0.049 0.000 1.000 29 E CA 1.710 58.147 56.400 0.061 0.000 0.804 29 E CB -0.363 29.357 29.700 0.032 0.000 0.740 29 E HN 0.415 nan 8.360 nan 0.000 0.454 30 I N 0.328 120.949 120.570 0.085 0.000 2.233 30 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 30 I C 2.473 178.625 176.117 0.058 0.000 1.093 30 I CA 1.033 62.368 61.300 0.059 0.000 1.380 30 I CB -0.744 37.315 38.000 0.099 0.000 1.067 30 I HN 0.120 nan 8.210 nan 0.000 0.413 31 R N 1.133 121.676 120.500 0.072 0.000 2.103 31 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 31 R C 2.262 178.597 176.300 0.058 0.000 1.142 31 R CA 2.062 58.195 56.100 0.054 0.000 0.960 31 R CB -0.232 30.098 30.300 0.050 0.000 0.858 31 R HN 0.377 nan 8.270 nan 0.000 0.439 32 E N -0.073 120.162 120.200 0.058 0.000 2.058 32 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 32 E C 1.902 178.537 176.600 0.057 0.000 0.997 32 E CA 1.977 58.412 56.400 0.059 0.000 0.801 32 E CB -0.007 29.719 29.700 0.043 0.000 0.746 32 E HN 0.379 nan 8.360 nan 0.000 0.450 33 V N -0.947 118.989 119.914 0.038 0.000 2.453 33 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 33 V C 2.242 178.360 176.094 0.041 0.000 1.048 33 V CA 1.228 63.543 62.300 0.024 0.000 1.049 33 V CB -0.554 31.266 31.823 -0.005 0.000 0.672 33 V HN 0.210 nan 8.190 nan 0.000 0.457 34 L N -0.139 121.113 121.223 0.047 0.000 2.156 34 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 34 L C 2.864 179.779 176.870 0.075 0.000 1.095 34 L CA 1.677 56.552 54.840 0.059 0.000 0.770 34 L CB -0.629 41.461 42.059 0.051 0.000 0.914 34 L HN 0.362 nan 8.230 nan 0.000 0.439 35 E N 0.366 120.619 120.200 0.088 0.000 2.051 35 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 35 E C 2.231 178.969 176.600 0.230 0.000 0.991 35 E CA 1.119 57.594 56.400 0.126 0.000 0.799 35 E CB -0.266 29.543 29.700 0.181 0.000 0.748 35 E HN 0.536 nan 8.360 nan 0.000 0.449 36 G N 1.479 110.402 108.800 0.204 0.000 2.469 36 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.219 36 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.219 36 G C 1.407 176.442 174.900 0.225 0.000 1.150 36 G CA 1.317 46.544 45.100 0.211 0.000 0.763 36 G HN 0.233 nan 8.290 nan 0.000 0.561 37 N N 0.237 119.031 118.700 0.155 0.000 2.104 37 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 37 N C 2.283 177.955 175.510 0.271 0.000 1.024 37 N CA 1.183 54.347 53.050 0.191 0.000 0.853 37 N CB -0.121 38.433 38.487 0.113 0.000 1.008 37 N HN 0.087 nan 8.380 nan 0.000 0.424 38 R N -0.486 120.101 120.500 0.144 0.000 2.066 38 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 38 R C 1.975 178.278 176.300 0.006 0.000 1.131 38 R CA 1.066 57.186 56.100 0.035 0.000 0.955 38 R CB -1.300 28.938 30.300 -0.103 0.000 0.851 38 R HN 0.426 nan 8.270 nan 0.000 0.432 39 Y N -0.482 119.884 120.300 0.109 0.000 2.151 39 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 39 Y C 2.322 178.287 175.900 0.108 0.000 1.166 39 Y CA 1.395 59.547 58.100 0.087 0.000 1.163 39 Y CB -0.773 37.734 38.460 0.079 0.000 0.974 39 Y HN 0.211 nan 8.280 nan 0.000 0.511 40 W N 0.452 121.838 121.300 0.143 0.000 2.333 40 W HA -0.256 4.404 4.660 0.000 0.000 0.316 40 W C 2.529 179.069 176.519 0.035 0.000 1.215 40 W CA 2.667 60.050 57.345 0.063 0.000 1.278 40 W CB -0.671 28.812 29.460 0.039 0.000 1.154 40 W HN -0.014 nan 8.180 nan 0.000 0.486 41 A N 0.819 123.677 122.820 0.063 0.000 1.902 41 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 41 A C 2.042 179.495 177.584 -0.219 0.000 1.181 41 A CA 1.936 53.848 52.037 -0.210 0.000 0.623 41 A CB -0.823 18.218 19.000 0.069 0.000 0.818 41 A HN 0.437 nan 8.150 nan 0.000 0.443 42 R N -0.433 120.008 120.500 -0.098 0.000 2.083 42 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 42 R C 2.351 178.584 176.300 -0.112 0.000 1.137 42 R CA 1.784 57.835 56.100 -0.082 0.000 0.951 42 R CB -0.355 29.925 30.300 -0.033 0.000 0.851 42 R HN 0.574 nan 8.270 nan 0.000 0.434 43 K N 1.071 121.399 120.400 -0.120 0.000 1.978 43 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 43 K C 1.946 178.398 176.600 -0.246 0.000 1.049 43 K CA 1.816 58.017 56.287 -0.144 0.000 0.939 43 K CB -0.599 31.836 32.500 -0.109 0.000 0.721 43 K HN -0.048 nan 8.250 nan 0.000 0.441 44 V N 1.041 120.680 119.914 -0.457 0.000 2.250 44 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 44 V C 2.313 178.240 176.094 -0.278 0.000 1.060 44 V CA 2.573 64.571 62.300 -0.503 0.000 1.030 44 V CB -1.037 30.252 31.823 -0.891 0.000 0.643 44 V HN 0.577 nan 8.190 nan 0.000 0.445 45 T N -0.658 113.763 114.554 -0.223 0.000 2.803 45 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 45 T C 2.106 176.760 174.700 -0.077 0.000 1.052 45 T CA 1.875 63.911 62.100 -0.107 0.000 1.136 45 T CB -0.202 68.615 68.868 -0.085 0.000 0.864 45 T HN 0.522 nan 8.240 nan 0.000 0.467 46 S N 0.756 116.403 115.700 -0.090 0.000 2.348 46 S HA -0.002 4.468 4.470 -0.000 0.000 0.219 46 S C 2.049 176.615 174.600 -0.057 0.000 1.033 46 S CA 0.692 58.856 58.200 -0.060 0.000 0.974 46 S CB -0.137 63.033 63.200 -0.051 0.000 0.868 46 S HN 0.558 nan 8.310 nan 0.000 0.459 47 E N 0.676 120.828 120.200 -0.081 0.000 2.268 47 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 47 E C 0.132 176.695 176.600 -0.061 0.000 0.995 47 E CA 0.686 57.042 56.400 -0.072 0.000 0.836 47 E CB 0.148 29.793 29.700 -0.092 0.000 0.763 47 E HN 0.453 nan 8.360 nan 0.000 0.491 48 E N -0.399 119.763 120.200 -0.064 0.000 3.909 48 E HA 0.090 4.440 4.350 -0.000 0.000 0.236 48 E C -2.257 174.362 176.600 0.030 0.000 1.222 48 E CA -1.154 55.235 56.400 -0.018 0.000 1.205 48 E CB 1.240 30.907 29.700 -0.055 0.000 1.249 48 E HN 0.025 nan 8.360 nan 0.000 0.411 49 P HA -0.177 nan 4.420 nan 0.000 0.220 49 P C 0.849 178.170 177.300 0.036 0.000 1.144 49 P CA 1.280 64.388 63.100 0.015 0.000 0.800 49 P CB 0.266 31.970 31.700 0.006 0.000 0.772 50 E N -2.082 118.153 120.200 0.059 0.000 2.651 50 E HA 0.167 4.517 4.350 -0.000 0.000 0.208 50 E C 0.969 177.617 176.600 0.080 0.000 0.997 50 E CA -0.555 55.875 56.400 0.051 0.000 1.020 50 E CB -1.571 nan 29.700 nan 0.000 1.052 50 E HN 0.113 nan 8.360 nan 0.000 0.465 51 F N 0.567 120.501 119.950 -0.026 0.000 2.084 51 F HA -0.044 4.483 4.527 -0.000 0.000 0.296 51 F C 2.022 177.819 175.800 -0.005 0.000 1.111 51 F CA 1.947 59.937 58.000 -0.017 0.000 1.224 51 F CB 0.041 39.016 39.000 -0.042 0.000 0.991 51 F HN 0.247 nan 8.300 nan 0.000 0.471 52 M N 0.635 120.276 119.600 0.069 0.000 2.202 52 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 52 M C 2.320 178.584 176.300 -0.060 0.000 1.063 52 M CA 1.669 56.967 55.300 -0.004 0.000 1.097 52 M CB -1.511 31.114 32.600 0.042 0.000 1.382 52 M HN 0.278 nan 8.290 nan 0.000 0.413 53 A N -0.774 122.020 122.820 -0.044 0.000 1.873 53 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 53 A C 2.151 179.691 177.584 -0.073 0.000 1.186 53 A CA 1.409 53.420 52.037 -0.042 0.000 0.616 53 A CB -0.471 18.517 19.000 -0.020 0.000 0.823 53 A HN 0.362 nan 8.150 nan 0.000 0.442 54 E N 0.000 120.133 120.200 -0.112 0.000 2.072 54 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 54 E C 2.308 178.808 176.600 -0.166 0.000 0.985 54 E CA 1.604 57.926 56.400 -0.129 0.000 0.801 54 E CB -0.509 29.109 29.700 -0.138 0.000 0.750 54 E HN 0.946 nan 8.360 nan 0.000 0.452 55 Q N 0.421 120.059 119.800 -0.270 0.000 2.172 55 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 55 Q C 2.068 178.009 176.000 -0.099 0.000 0.964 55 Q CA 1.227 56.892 55.803 -0.230 0.000 0.855 55 Q CB -0.290 28.237 28.738 -0.352 0.000 0.918 55 Q HN 0.014 nan 8.270 nan 0.000 0.444 56 V N 1.739 121.607 119.914 -0.077 0.000 2.392 56 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 56 V C 2.183 178.263 176.094 -0.023 0.000 1.059 56 V CA 2.309 64.590 62.300 -0.033 0.000 1.051 56 V CB -0.436 31.373 31.823 -0.024 0.000 0.658 56 V HN 0.422 nan 8.190 nan 0.000 0.455 57 K N -0.551 119.828 120.400 -0.035 0.000 2.097 57 K HA 0.226 4.546 4.320 -0.000 0.000 0.205 57 K C 0.959 177.551 176.600 -0.012 0.000 1.050 57 K CA 1.030 57.304 56.287 -0.022 0.000 0.938 57 K CB -0.032 32.452 32.500 -0.027 0.000 0.718 57 K HN 0.575 nan 8.250 nan 0.000 0.442 58 G N 0.404 109.194 108.800 -0.017 0.000 2.336 58 G HA2 0.101 4.061 3.960 -0.000 0.000 0.286 58 G HA3 0.101 4.061 3.960 -0.000 0.000 0.286 58 G C -2.048 172.853 174.900 0.003 0.000 1.269 58 G CA -0.849 44.253 45.100 0.003 0.000 0.873 58 G HN 0.154 nan 8.290 nan 0.000 0.494 59 Q N -1.605 118.209 119.800 0.023 0.000 2.345 59 Q HA 0.755 5.095 4.340 -0.000 0.000 0.275 59 Q C -1.011 175.002 176.000 0.022 0.000 1.063 59 Q CA -0.773 55.054 55.803 0.039 0.000 0.819 59 Q CB 2.545 31.343 28.738 0.099 0.000 1.356 59 Q HN 1.841 nan 8.270 nan 0.000 0.418 60 A N 2.961 125.795 122.820 0.024 0.000 3.266 60 A HA 0.446 4.766 4.320 -0.000 0.000 0.310 60 A C -2.554 175.042 177.584 0.021 0.000 1.066 60 A CA -1.052 50.985 52.037 -0.000 0.000 0.839 60 A CB 0.414 19.404 19.000 -0.018 0.000 1.192 60 A HN 0.644 nan 8.150 nan 0.000 0.496 61 P HA 0.217 nan 4.420 nan 0.000 0.275 61 P C -0.022 177.270 177.300 -0.012 0.000 1.227 61 P CA -0.091 63.066 63.100 0.096 0.000 0.781 61 P CB 0.938 32.759 31.700 0.201 0.000 0.906 62 N N 0.390 119.015 118.700 -0.125 0.000 2.422 62 N HA 0.071 4.810 4.740 -0.000 0.000 0.181 62 N C -0.313 174.894 175.510 -0.504 0.000 1.080 62 N CA 0.316 53.127 53.050 -0.398 0.000 0.893 62 N CB -0.166 37.924 38.487 -0.662 0.000 0.973 62 N HN 0.351 nan 8.380 nan 0.000 0.456 63 F N 0.656 120.713 119.950 0.179 0.000 2.508 63 F HA 0.443 4.970 4.527 -0.000 0.000 0.325 63 F C -0.306 175.633 175.800 0.232 0.000 1.090 63 F CA -1.258 56.867 58.000 0.207 0.000 0.945 63 F CB 1.262 40.388 39.000 0.211 0.000 1.156 63 F HN -0.222 nan 8.300 nan 0.000 0.463 64 L N 4.190 125.652 121.223 0.399 0.000 2.305 64 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 64 L C -1.389 175.702 176.870 0.367 0.000 1.013 64 L CA -0.682 54.398 54.840 0.400 0.000 0.819 64 L CB 1.075 43.326 42.059 0.320 0.000 1.227 64 L HN 0.721 nan 8.230 nan 0.000 0.417 65 W N 8.125 129.519 121.300 0.156 0.000 2.349 65 W HA 0.466 5.126 4.660 -0.000 0.000 0.309 65 W C -1.481 175.083 176.519 0.075 0.000 1.083 65 W CA -0.911 56.475 57.345 0.069 0.000 1.224 65 W CB 1.311 30.803 29.460 0.053 0.000 1.256 65 W HN 0.455 nan 8.180 nan 0.000 0.461 66 I N 7.162 127.691 120.570 -0.069 0.000 2.371 66 I HA 0.407 4.577 4.170 -0.000 0.000 0.282 66 I C 0.643 176.673 176.117 -0.146 0.000 1.031 66 I CA -0.104 61.200 61.300 0.006 0.000 1.180 66 I CB 0.798 38.822 38.000 0.039 0.000 1.336 66 I HN 0.445 nan 8.210 nan 0.000 0.467 67 G N 4.149 112.988 108.800 0.065 0.000 2.949 67 G HA2 0.482 4.442 3.960 -0.000 0.000 0.285 67 G HA3 0.482 4.442 3.960 -0.000 0.000 0.285 67 G C -1.569 173.456 174.900 0.209 0.000 1.395 67 G CA -0.469 44.699 45.100 0.113 0.000 0.901 67 G HN 0.530 nan 8.290 nan 0.000 0.519 68 C N -0.279 119.155 119.300 0.223 0.000 2.398 68 C HA 0.647 5.107 4.460 -0.000 0.000 0.364 68 C C 2.116 177.175 174.990 0.114 0.000 1.219 68 C CA 0.302 59.428 59.018 0.180 0.000 2.312 68 C CB 0.849 28.734 27.740 0.241 0.000 2.428 68 C HN 1.017 nan 8.230 nan 0.000 0.564 69 A N 2.061 124.929 122.820 0.081 0.000 2.067 69 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 69 A C 1.090 178.673 177.584 -0.002 0.000 1.158 69 A CA 0.874 52.930 52.037 0.031 0.000 0.661 69 A CB -0.619 18.392 19.000 0.019 0.000 0.801 69 A HN 0.971 nan 8.150 nan 0.000 0.452 70 D N 0.655 121.047 120.400 -0.015 0.000 2.648 70 D HA -0.045 4.595 4.640 -0.000 0.000 0.229 70 D C 1.451 177.702 176.300 -0.081 0.000 1.119 70 D CA 0.903 54.863 54.000 -0.067 0.000 0.850 70 D CB 0.708 41.356 40.800 -0.253 0.000 1.169 70 D HN 0.382 nan 8.370 nan 0.000 0.489 71 S N 3.847 119.518 115.700 -0.048 0.000 2.481 71 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 71 S C 1.458 176.029 174.600 -0.049 0.000 0.996 71 S CA 0.407 58.578 58.200 -0.048 0.000 0.942 71 S CB 0.085 63.265 63.200 -0.033 0.000 0.768 71 S HN 0.532 nan 8.310 nan 0.000 0.520 72 R N 0.583 121.060 120.500 -0.039 0.000 2.310 72 R HA 0.237 4.577 4.340 -0.000 0.000 0.202 72 R C -0.239 176.064 176.300 0.004 0.000 0.933 72 R CA 0.268 56.376 56.100 0.012 0.000 1.054 72 R CB 0.220 30.566 30.300 0.077 0.000 0.985 72 R HN 0.344 nan 8.270 nan 0.000 0.489 73 V N 2.254 122.116 119.914 -0.087 0.000 2.699 73 V HA 0.187 4.307 4.120 -0.000 0.000 0.311 73 V C -2.342 173.655 176.094 -0.163 0.000 1.160 73 V CA -1.478 60.739 62.300 -0.137 0.000 1.313 73 V CB 0.436 32.217 31.823 -0.069 0.000 1.553 73 V HN 0.001 nan 8.190 nan 0.000 0.630 74 P HA 0.176 nan 4.420 nan 0.000 0.281 74 P C 0.993 178.011 177.300 -0.470 0.000 1.286 74 P CA 0.102 63.026 63.100 -0.294 0.000 0.772 74 P CB 1.477 33.044 31.700 -0.221 0.000 0.862 75 E N 3.885 123.616 120.200 -0.783 0.000 2.058 75 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 75 E C 1.303 177.495 176.600 -0.679 0.000 0.997 75 E CA 1.477 57.115 56.400 -1.270 0.000 0.801 75 E CB -1.425 26.997 29.700 -2.130 0.000 0.746 75 E HN 0.203 nan 8.360 nan 0.000 0.450 76 V N 1.700 121.341 119.914 -0.456 0.000 2.407 76 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 76 V C 2.499 178.473 176.094 -0.200 0.000 1.055 76 V CA 2.196 64.341 62.300 -0.259 0.000 1.049 76 V CB -0.789 30.926 31.823 -0.179 0.000 0.662 76 V HN 0.374 nan 8.190 nan 0.000 0.455 77 T N 0.916 115.340 114.554 -0.217 0.000 2.770 77 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 77 T C 1.741 176.356 174.700 -0.142 0.000 1.039 77 T CA 1.863 63.870 62.100 -0.156 0.000 1.142 77 T CB -0.219 68.558 68.868 -0.151 0.000 0.868 77 T HN 0.666 nan 8.240 nan 0.000 0.435 78 I N -1.808 118.641 120.570 -0.201 0.000 3.251 78 I HA 0.221 4.391 4.170 -0.000 0.000 0.277 78 I C 1.527 177.575 176.117 -0.115 0.000 1.268 78 I CA 1.043 62.243 61.300 -0.165 0.000 1.449 78 I CB -0.314 37.491 38.000 -0.326 0.000 1.083 78 I HN 0.153 nan 8.210 nan 0.000 0.464 79 M N 1.394 120.911 119.600 -0.138 0.000 2.405 79 M HA 0.403 4.883 4.480 -0.000 0.000 0.292 79 M C 1.031 177.288 176.300 -0.072 0.000 1.111 79 M CA 0.057 55.303 55.300 -0.090 0.000 0.979 79 M CB 0.610 33.155 32.600 -0.091 0.000 1.426 79 M HN 0.328 nan 8.290 nan 0.000 0.509 80 A N 1.867 124.646 122.820 -0.068 0.000 2.462 80 A HA -0.191 4.129 4.320 -0.000 0.000 0.294 80 A C 0.131 177.700 177.584 -0.025 0.000 1.461 80 A CA 0.914 52.926 52.037 -0.042 0.000 0.765 80 A CB -1.201 17.784 19.000 -0.025 0.000 1.071 80 A HN 0.505 nan 8.150 nan 0.000 0.401 81 R N -0.350 120.129 120.500 -0.036 0.000 2.705 81 R HA 0.723 5.063 4.340 -0.000 0.000 0.246 81 R C 0.331 176.650 176.300 0.031 0.000 1.142 81 R CA -0.421 55.682 56.100 0.005 0.000 1.114 81 R CB 0.521 30.817 30.300 -0.005 0.000 1.256 81 R HN 0.581 nan 8.270 nan 0.000 0.536 82 K N 0.761 121.213 120.400 0.088 0.000 2.295 82 K HA 0.455 4.775 4.320 -0.000 0.000 0.239 82 K C -2.369 174.347 176.600 0.194 0.000 0.991 82 K CA -1.870 54.497 56.287 0.134 0.000 0.845 82 K CB 1.098 33.697 32.500 0.165 0.000 1.197 82 K HN 0.216 nan 8.250 nan 0.000 0.441 83 P HA -0.045 nan 4.420 nan 0.000 0.265 83 P C 0.389 177.874 177.300 0.308 0.000 1.187 83 P CA 0.943 64.221 63.100 0.296 0.000 0.766 83 P CB 0.416 32.375 31.700 0.432 0.000 0.820 84 G N 2.184 111.105 108.800 0.201 0.000 2.194 84 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 84 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 84 G C 0.747 175.756 174.900 0.181 0.000 0.987 84 G CA 0.201 45.398 45.100 0.162 0.000 0.635 84 G HN 0.479 nan 8.290 nan 0.000 0.520 85 D N -0.418 120.107 120.400 0.208 0.000 2.277 85 D HA 0.279 4.919 4.640 -0.000 0.000 0.209 85 D C 0.963 177.472 176.300 0.348 0.000 0.970 85 D CA 1.155 55.313 54.000 0.264 0.000 0.874 85 D CB 0.707 41.655 40.800 0.248 0.000 0.982 85 D HN 0.412 nan 8.370 nan 0.000 0.504 86 V N 1.566 121.643 119.914 0.271 0.000 2.482 86 V HA 0.263 4.383 4.120 -0.000 0.000 0.295 86 V C -0.754 175.516 176.094 0.293 0.000 1.026 86 V CA -1.044 61.441 62.300 0.307 0.000 0.856 86 V CB 1.969 33.891 31.823 0.165 0.000 1.001 86 V HN -0.120 nan 8.190 nan 0.000 0.424 87 F N 4.859 124.923 119.950 0.191 0.000 2.399 87 F HA 0.682 5.209 4.527 -0.000 0.000 0.342 87 F C -0.037 175.876 175.800 0.189 0.000 1.106 87 F CA 0.035 58.134 58.000 0.165 0.000 1.196 87 F CB 1.292 40.396 39.000 0.173 0.000 1.163 87 F HN 0.282 nan 8.300 nan 0.000 0.547 88 V N 5.719 125.559 119.914 -0.123 0.000 2.638 88 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 88 V C -0.807 175.270 176.094 -0.029 0.000 1.052 88 V CA -0.882 61.437 62.300 0.032 0.000 0.885 88 V CB 1.689 33.490 31.823 -0.036 0.000 0.999 88 V HN 0.722 nan 8.190 nan 0.000 0.424 89 Q N 4.303 124.187 119.800 0.139 0.000 2.322 89 Q HA 0.631 4.971 4.340 -0.000 0.000 0.265 89 Q C -0.927 175.175 176.000 0.170 0.000 0.985 89 Q CA -0.737 55.138 55.803 0.120 0.000 0.849 89 Q CB 1.581 30.421 28.738 0.170 0.000 1.274 89 Q HN 0.683 nan 8.270 nan 0.000 0.449 90 R N 3.086 123.651 120.500 0.108 0.000 2.476 90 R HA 0.403 4.743 4.340 -0.000 0.000 0.305 90 R C -1.082 175.264 176.300 0.076 0.000 0.965 90 R CA -0.552 55.619 56.100 0.119 0.000 0.867 90 R CB 1.136 31.488 30.300 0.086 0.000 1.176 90 R HN 0.798 nan 8.270 nan 0.000 0.447 91 N N -0.337 118.425 118.700 0.102 0.000 3.157 91 N HA 0.235 4.975 4.740 -0.000 0.000 0.291 91 N C -1.036 174.540 175.510 0.111 0.000 1.515 91 N CA -0.847 52.246 53.050 0.071 0.000 0.807 91 N CB 0.610 39.154 38.487 0.095 0.000 1.672 91 N HN 0.068 nan 8.380 nan 0.000 0.592 92 V N 0.542 120.500 119.914 0.072 0.000 2.529 92 V HA 0.366 4.485 4.120 -0.000 0.000 0.292 92 V C 1.049 177.323 176.094 0.301 0.000 1.028 92 V CA 0.651 63.041 62.300 0.149 0.000 1.074 92 V CB -0.271 31.583 31.823 0.052 0.000 0.958 92 V HN 1.149 nan 8.190 nan 0.000 0.481 93 A N 5.772 128.735 122.820 0.239 0.000 2.748 93 A HA -0.225 4.095 4.320 -0.000 0.000 0.297 93 A C 1.056 178.747 177.584 0.180 0.000 1.508 93 A CA 0.835 52.997 52.037 0.208 0.000 0.799 93 A CB -1.942 17.156 19.000 0.164 0.000 1.011 93 A HN 1.987 nan 8.150 nan 0.000 0.500 94 N N -2.036 116.777 118.700 0.189 0.000 2.699 94 N HA -0.250 4.490 4.740 -0.000 0.000 0.256 94 N C -0.206 175.386 175.510 0.136 0.000 0.993 94 N CA 1.637 54.778 53.050 0.152 0.000 0.759 94 N CB -1.630 36.923 38.487 0.109 0.000 0.906 94 N HN 0.928 nan 8.380 nan 0.000 0.541 95 Q N -0.376 119.518 119.800 0.157 0.000 2.299 95 Q HA 0.432 4.772 4.340 -0.000 0.000 0.246 95 Q C -0.573 175.537 176.000 0.183 0.000 0.935 95 Q CA -0.158 55.712 55.803 0.111 0.000 0.887 95 Q CB 0.857 29.583 28.738 -0.021 0.000 1.223 95 Q HN 0.457 nan 8.270 nan 0.000 0.439 96 F N 1.964 121.917 119.950 0.005 0.000 2.686 96 F HA 0.289 4.816 4.527 0.000 0.000 0.365 96 F C -0.701 175.092 175.800 -0.010 0.000 1.196 96 F CA -0.698 57.308 58.000 0.009 0.000 1.198 96 F CB 0.647 39.647 39.000 0.001 0.000 1.454 96 F HN 0.264 nan 8.300 nan 0.000 0.539 97 K N 6.000 126.274 120.400 -0.209 0.000 2.383 97 K HA 0.159 4.479 4.320 -0.000 0.000 0.286 97 K C -1.860 174.599 176.600 -0.235 0.000 1.051 97 K CA -1.316 54.877 56.287 -0.155 0.000 0.974 97 K CB 0.859 33.280 32.500 -0.131 0.000 0.968 97 K HN 0.306 nan 8.250 nan 0.000 0.475 98 P HA -0.176 nan 4.420 nan 0.000 0.230 98 P C 0.595 177.852 177.300 -0.071 0.000 1.158 98 P CA 0.971 64.052 63.100 -0.032 0.000 0.769 98 P CB 0.251 31.974 31.700 0.037 0.000 0.807 99 E N -0.704 119.445 120.200 -0.084 0.000 2.481 99 E HA 0.023 4.373 4.350 -0.000 0.000 0.198 99 E C -0.532 176.020 176.600 -0.079 0.000 1.027 99 E CA 0.164 56.525 56.400 -0.065 0.000 0.900 99 E CB -0.538 29.136 29.700 -0.043 0.000 0.993 99 E HN 0.116 nan 8.360 nan 0.000 0.482 100 D N 2.576 122.901 120.400 -0.125 0.000 2.343 100 D HA 0.066 4.706 4.640 -0.000 0.000 0.255 100 D C 0.465 176.696 176.300 -0.116 0.000 1.187 100 D CA -0.152 53.777 54.000 -0.119 0.000 0.875 100 D CB 1.164 41.872 40.800 -0.153 0.000 1.136 100 D HN -0.073 nan 8.370 nan 0.000 0.469 101 D N 0.891 121.250 120.400 -0.069 0.000 2.178 101 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 101 D C 1.898 178.171 176.300 -0.046 0.000 0.980 101 D CA 0.979 54.950 54.000 -0.048 0.000 0.842 101 D CB 0.128 40.911 40.800 -0.028 0.000 0.948 101 D HN 0.412 nan 8.370 nan 0.000 0.472 102 S N 0.270 115.936 115.700 -0.057 0.000 2.345 102 S HA -0.109 4.361 4.470 -0.000 0.000 0.220 102 S C 2.238 176.812 174.600 -0.043 0.000 1.031 102 S CA 1.158 59.333 58.200 -0.042 0.000 0.996 102 S CB -0.362 62.813 63.200 -0.041 0.000 0.882 102 S HN 0.024 nan 8.310 nan 0.000 0.445 103 S N 1.785 117.408 115.700 -0.128 0.000 2.368 103 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 103 S C 2.252 176.795 174.600 -0.095 0.000 1.030 103 S CA 1.176 59.251 58.200 -0.208 0.000 0.999 103 S CB -0.434 62.368 63.200 -0.664 0.000 0.844 103 S HN 0.516 nan 8.310 nan 0.000 0.459 104 Q N 0.961 120.684 119.800 -0.127 0.000 2.079 104 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 104 Q C 2.516 178.569 176.000 0.088 0.000 0.974 104 Q CA 1.356 57.177 55.803 0.030 0.000 0.840 104 Q CB -0.591 28.138 28.738 -0.014 0.000 0.898 104 Q HN 0.578 nan 8.270 nan 0.000 0.430 105 A N 1.233 124.089 122.820 0.060 0.000 1.902 105 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 105 A C 2.160 179.847 177.584 0.171 0.000 1.181 105 A CA 1.069 53.162 52.037 0.095 0.000 0.623 105 A CB -0.732 18.300 19.000 0.052 0.000 0.818 105 A HN 0.346 nan 8.150 nan 0.000 0.443 106 L N -0.967 120.361 121.223 0.176 0.000 2.017 106 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 106 L C 2.419 179.501 176.870 0.354 0.000 1.073 106 L CA 1.771 56.785 54.840 0.290 0.000 0.745 106 L CB -0.243 41.962 42.059 0.244 0.000 0.894 106 L HN 0.414 nan 8.230 nan 0.000 0.432 107 L N 0.186 121.592 121.223 0.305 0.000 2.046 107 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 107 L C 2.265 179.224 176.870 0.148 0.000 1.077 107 L CA 1.975 56.967 54.840 0.253 0.000 0.747 107 L CB -1.048 41.187 42.059 0.294 0.000 0.896 107 L HN 0.395 nan 8.230 nan 0.000 0.432 108 N N -1.476 117.308 118.700 0.139 0.000 2.142 108 N HA -0.265 4.475 4.740 -0.000 0.000 0.186 108 N C 2.054 177.602 175.510 0.064 0.000 1.023 108 N CA 1.421 54.512 53.050 0.069 0.000 0.852 108 N CB -0.216 38.307 38.487 0.060 0.000 0.998 108 N HN 0.525 nan 8.380 nan 0.000 0.424 109 Y N 1.594 121.900 120.300 0.010 0.000 2.181 109 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 109 Y C 2.403 178.199 175.900 -0.172 0.000 1.146 109 Y CA 1.812 59.894 58.100 -0.030 0.000 1.164 109 Y CB -0.432 38.062 38.460 0.057 0.000 0.982 109 Y HN 0.125 nan 8.280 nan 0.000 0.515 110 A N 0.131 122.899 122.820 -0.087 0.000 1.902 110 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 110 A C 2.066 179.509 177.584 -0.236 0.000 1.181 110 A CA 1.979 53.785 52.037 -0.384 0.000 0.623 110 A CB -0.776 18.122 19.000 -0.170 0.000 0.818 110 A HN 0.466 nan 8.150 nan 0.000 0.443 111 I N -0.832 119.679 120.570 -0.099 0.000 2.235 111 I HA -0.122 4.048 4.170 -0.000 0.000 0.241 111 I C 2.515 178.646 176.117 0.022 0.000 1.085 111 I CA 1.128 62.418 61.300 -0.017 0.000 1.378 111 I CB -1.346 36.670 38.000 0.027 0.000 1.076 111 I HN 0.243 nan 8.210 nan 0.000 0.415 112 M N 0.856 120.433 119.600 -0.039 0.000 2.098 112 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 112 M C 1.918 178.137 176.300 -0.134 0.000 1.072 112 M CA 1.749 57.026 55.300 -0.039 0.000 1.133 112 M CB -1.810 30.734 32.600 -0.093 0.000 1.344 112 M HN 0.251 nan 8.290 nan 0.000 0.414 113 N N -0.135 118.365 118.700 -0.334 0.000 2.305 113 N HA -0.006 4.734 4.740 -0.000 0.000 0.179 113 N C 1.754 177.018 175.510 -0.410 0.000 1.019 113 N CA 0.768 53.526 53.050 -0.486 0.000 0.869 113 N CB -0.006 37.845 38.487 -1.061 0.000 1.000 113 N HN 0.077 nan 8.380 nan 0.000 0.431 114 V N -0.996 118.651 119.914 -0.445 0.000 2.825 114 V HA 0.293 4.412 4.120 -0.000 0.000 0.246 114 V C 1.411 177.376 176.094 -0.215 0.000 1.068 114 V CA 1.129 63.223 62.300 -0.343 0.000 1.088 114 V CB -0.450 31.058 31.823 -0.525 0.000 0.733 114 V HN 0.483 nan 8.190 nan 0.000 0.468 115 G N 1.028 109.713 108.800 -0.191 0.000 2.134 115 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.209 115 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.209 115 G C 0.260 175.076 174.900 -0.141 0.000 0.993 115 G CA 0.153 45.166 45.100 -0.144 0.000 0.669 115 G HN 1.057 nan 8.290 nan 0.000 0.519 116 V N -1.611 118.224 119.914 -0.132 0.000 2.963 116 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 116 V C 1.089 177.116 176.094 -0.111 0.000 1.077 116 V CA 1.410 63.647 62.300 -0.105 0.000 1.124 116 V CB 1.347 33.148 31.823 -0.037 0.000 0.987 116 V HN 0.284 nan 8.190 nan 0.000 0.487 117 T N 2.114 116.577 114.554 -0.152 0.000 2.999 117 T HA 0.266 4.616 4.350 -0.000 0.000 0.247 117 T C 0.341 174.889 174.700 -0.254 0.000 1.012 117 T CA 0.575 62.542 62.100 -0.221 0.000 1.048 117 T CB -0.161 68.541 68.868 -0.275 0.000 1.020 117 T HN 0.845 nan 8.240 nan 0.000 0.478 118 H N 0.764 119.893 119.070 0.099 0.000 2.489 118 H HA 0.572 5.128 4.556 -0.000 0.000 0.343 118 H C -1.086 174.384 175.328 0.236 0.000 1.086 118 H CA -0.432 55.784 56.048 0.279 0.000 1.198 118 H CB 1.902 31.855 29.762 0.317 0.000 1.490 118 H HN -0.041 nan 8.280 nan 0.000 0.504 119 V N 5.138 125.251 119.914 0.331 0.000 2.357 119 V HA 0.228 4.348 4.120 -0.000 0.000 0.284 119 V C -0.132 176.009 176.094 0.079 0.000 1.018 119 V CA -0.592 61.802 62.300 0.156 0.000 0.841 119 V CB 1.056 32.898 31.823 0.030 0.000 0.991 119 V HN 0.608 nan 8.190 nan 0.000 0.437 120 M N 5.407 124.942 119.600 -0.107 0.000 2.114 120 M HA 0.459 4.939 4.480 -0.000 0.000 0.332 120 M C -0.519 175.521 176.300 -0.433 0.000 1.014 120 M CA -0.173 54.853 55.300 -0.457 0.000 0.956 120 M CB 1.762 33.737 32.600 -1.042 0.000 1.551 120 M HN 0.336 nan 8.290 nan 0.000 0.427 121 V N 4.690 124.399 119.914 -0.342 0.000 2.432 121 V HA 0.406 4.526 4.120 -0.000 0.000 0.271 121 V C -0.319 175.589 176.094 -0.311 0.000 1.046 121 V CA -0.567 61.566 62.300 -0.278 0.000 0.945 121 V CB 0.842 32.580 31.823 -0.141 0.000 0.992 121 V HN 0.612 nan 8.190 nan 0.000 0.471 122 V N 4.893 124.559 119.914 -0.413 0.000 2.407 122 V HA 0.718 4.838 4.120 -0.000 0.000 0.291 122 V C 0.671 176.728 176.094 -0.062 0.000 1.018 122 V CA -0.277 61.833 62.300 -0.317 0.000 0.842 122 V CB 1.319 32.630 31.823 -0.853 0.000 0.996 122 V HN 0.909 nan 8.190 nan 0.000 0.426 123 G N 2.887 111.732 108.800 0.075 0.000 2.531 123 G HA2 0.759 4.719 3.960 -0.000 0.000 0.313 123 G HA3 0.759 4.719 3.960 -0.000 0.000 0.313 123 G C -0.863 174.204 174.900 0.278 0.000 1.238 123 G CA -0.519 44.678 45.100 0.162 0.000 0.994 123 G HN 1.091 nan 8.290 nan 0.000 0.493 124 H N -2.978 116.172 119.070 0.133 0.000 3.046 124 H HA 0.617 5.173 4.556 -0.000 0.000 0.363 124 H C -0.052 175.322 175.328 0.076 0.000 1.203 124 H CA -0.510 55.636 56.048 0.163 0.000 1.169 124 H CB 0.908 30.835 29.762 0.275 0.000 1.851 124 H HN 0.678 nan 8.280 nan 0.000 0.546 125 T N -0.385 114.138 114.554 -0.052 0.000 2.856 125 T HA 0.387 4.737 4.350 -0.000 0.000 0.306 125 T C 1.370 175.995 174.700 -0.125 0.000 1.062 125 T CA 0.185 62.209 62.100 -0.126 0.000 1.083 125 T CB 0.494 69.313 68.868 -0.081 0.000 0.984 125 T HN 1.821 nan 8.240 nan 0.000 0.542 126 G N -0.002 108.719 108.800 -0.133 0.000 2.160 126 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 126 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 126 G C 0.367 175.223 174.900 -0.072 0.000 1.008 126 G CA -0.108 44.958 45.100 -0.056 0.000 0.724 126 G HN 1.311 nan 8.290 nan 0.000 0.514 127 C N 1.459 120.568 119.300 -0.319 0.000 2.540 127 C HA 0.585 5.045 4.460 -0.000 0.000 0.377 127 C C 2.180 177.152 174.990 -0.031 0.000 1.274 127 C CA 0.649 59.489 59.018 -0.297 0.000 1.718 127 C CB -0.425 27.039 27.740 -0.459 0.000 2.391 127 C HN 0.872 nan 8.230 nan 0.000 0.565 128 G N 4.350 113.198 108.800 0.079 0.000 2.471 128 G HA2 0.023 3.983 3.960 -0.000 0.000 0.219 128 G HA3 0.023 3.983 3.960 -0.000 0.000 0.219 128 G C 1.496 176.442 174.900 0.077 0.000 1.125 128 G CA 0.900 46.041 45.100 0.069 0.000 0.775 128 G HN 0.973 nan 8.290 nan 0.000 0.548 129 G N 0.167 109.027 108.800 0.100 0.000 2.402 129 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 129 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 129 G C 1.797 176.746 174.900 0.082 0.000 1.162 129 G CA 1.307 46.476 45.100 0.115 0.000 0.777 129 G HN 0.434 nan 8.290 nan 0.000 0.539 130 C N 0.228 119.557 119.300 0.049 0.000 2.457 130 C HA 0.190 4.650 4.460 -0.000 0.000 0.278 130 C C 2.811 177.838 174.990 0.062 0.000 1.309 130 C CA 0.113 59.155 59.018 0.040 0.000 1.735 130 C CB -0.836 26.901 27.740 -0.006 0.000 1.992 130 C HN 0.452 nan 8.230 nan 0.000 0.493 131 I N 1.462 122.048 120.570 0.025 0.000 2.361 131 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 131 I C 2.700 178.878 176.117 0.101 0.000 1.133 131 I CA 1.478 62.795 61.300 0.028 0.000 1.413 131 I CB -0.440 37.552 38.000 -0.013 0.000 1.073 131 I HN 0.281 nan 8.210 nan 0.000 0.424 132 A N 0.638 123.510 122.820 0.086 0.000 1.930 132 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 132 A C 2.432 180.071 177.584 0.092 0.000 1.175 132 A CA 1.598 53.687 52.037 0.087 0.000 0.627 132 A CB -0.600 18.445 19.000 0.076 0.000 0.815 132 A HN 0.407 nan 8.150 nan 0.000 0.443 133 A N -2.125 120.749 122.820 0.090 0.000 2.169 133 A HA 0.214 4.534 4.320 -0.000 0.000 0.212 133 A C 1.751 179.378 177.584 0.072 0.000 1.153 133 A CA 0.799 52.867 52.037 0.051 0.000 0.756 133 A CB -0.599 18.412 19.000 0.019 0.000 0.813 133 A HN 0.543 nan 8.150 nan 0.000 0.471 134 F N 0.509 120.450 119.950 -0.015 0.000 2.259 134 F HA -0.038 4.489 4.527 0.000 0.000 0.298 134 F C 1.416 177.231 175.800 0.025 0.000 1.088 134 F CA 1.637 59.638 58.000 -0.000 0.000 1.358 134 F CB 0.107 39.111 39.000 0.006 0.000 1.040 134 F HN 0.246 nan 8.300 nan 0.000 0.505 135 D N -0.729 119.760 120.400 0.148 0.000 2.323 135 D HA -0.031 4.609 4.640 -0.000 0.000 0.209 135 D C 0.555 176.877 176.300 0.036 0.000 0.973 135 D CA 0.425 54.477 54.000 0.087 0.000 0.874 135 D CB 0.054 40.923 40.800 0.115 0.000 0.930 135 D HN 0.121 nan 8.370 nan 0.000 0.521 136 Q N 0.997 120.807 119.800 0.016 0.000 2.288 136 Q HA 0.293 4.633 4.340 -0.000 0.000 0.254 136 Q C -2.086 173.950 176.000 0.060 0.000 0.932 136 Q CA -1.781 54.030 55.803 0.014 0.000 0.902 136 Q CB 0.700 29.427 28.738 -0.018 0.000 1.203 136 Q HN 0.125 nan 8.270 nan 0.000 0.415 137 P HA 0.198 nan 4.420 nan 0.000 0.277 137 P C -0.609 176.779 177.300 0.146 0.000 1.276 137 P CA -0.571 62.651 63.100 0.202 0.000 0.788 137 P CB 0.564 32.317 31.700 0.088 0.000 1.114 138 L N 0.941 122.264 121.223 0.167 0.000 2.322 138 L HA 0.466 4.806 4.340 -0.000 0.000 0.279 138 L C -1.862 175.034 176.870 0.044 0.000 1.036 138 L CA -1.870 53.025 54.840 0.093 0.000 0.807 138 L CB 0.404 42.561 42.059 0.165 0.000 1.226 138 L HN 0.356 nan 8.230 nan 0.000 0.433 144 P HA 0.466 nan 4.420 nan 0.000 0.231 144 P C -0.076 177.229 177.300 0.008 0.000 1.833 144 P CA -0.009 63.095 63.100 0.007 0.000 1.023 144 P CB -0.081 31.622 31.700 0.005 0.000 1.643 145 G N -0.367 108.440 108.800 0.011 0.000 3.373 145 G HA2 0.075 4.035 3.960 -0.000 0.000 0.685 145 G HA3 0.075 4.035 3.960 -0.000 0.000 0.685 145 G C 0.550 175.460 174.900 0.016 0.000 1.166 145 G CA -0.535 44.573 45.100 0.014 0.000 1.063 145 G HN 0.327 nan 8.290 nan 0.000 0.481 146 G N 0.431 109.241 108.800 0.017 0.000 2.712 146 G HA2 0.513 4.473 3.960 -0.000 0.000 0.212 146 G HA3 0.513 4.473 3.960 -0.000 0.000 0.212 146 G C 0.868 175.778 174.900 0.017 0.000 1.142 146 G CA 1.803 46.913 45.100 0.016 0.000 0.789 146 G HN 1.905 nan 8.290 nan 0.000 0.535 147 T N -4.009 110.558 114.554 0.022 0.000 2.894 147 T HA 0.512 4.862 4.350 -0.000 0.000 0.309 147 T C -2.452 172.266 174.700 0.031 0.000 1.208 147 T CA -1.335 60.778 62.100 0.022 0.000 1.016 147 T CB 2.570 71.451 68.868 0.022 0.000 1.192 147 T HN -0.182 nan 8.240 nan 0.000 0.491 148 P HA -0.007 nan 4.420 nan 0.000 0.225 148 P C 1.520 178.864 177.300 0.074 0.000 1.148 148 P CA 0.165 63.289 63.100 0.041 0.000 0.779 148 P CB 0.083 31.794 31.700 0.019 0.000 0.780 149 L N 0.240 121.502 121.223 0.064 0.000 2.005 149 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 149 L C 2.365 179.314 176.870 0.132 0.000 1.072 149 L CA 1.759 56.661 54.840 0.104 0.000 0.744 149 L CB -1.322 40.776 42.059 0.066 0.000 0.895 149 L HN -0.243 nan 8.230 nan 0.000 0.433 150 V N 0.312 120.273 119.914 0.078 0.000 2.282 150 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 150 V C 2.774 178.898 176.094 0.049 0.000 1.057 150 V CA 2.306 64.638 62.300 0.054 0.000 1.032 150 V CB -0.871 30.973 31.823 0.034 0.000 0.645 150 V HN 0.472 nan 8.190 nan 0.000 0.447 151 R N -1.187 119.348 120.500 0.058 0.000 2.105 151 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 151 R C 2.335 178.680 176.300 0.076 0.000 1.135 151 R CA 2.253 58.385 56.100 0.053 0.000 0.967 151 R CB -0.503 29.829 30.300 0.054 0.000 0.861 151 R HN 0.712 nan 8.270 nan 0.000 0.442 152 Y N 0.937 121.233 120.300 -0.006 0.000 2.263 152 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 152 Y C 1.560 177.458 175.900 -0.003 0.000 1.130 152 Y CA 1.112 59.209 58.100 -0.006 0.000 1.179 152 Y CB 0.011 38.469 38.460 -0.003 0.000 0.998 152 Y HN -0.075 nan 8.280 nan 0.000 0.532 153 L N 0.782 121.979 121.223 -0.044 0.000 2.645 153 L HA 0.007 4.347 4.340 -0.000 0.000 0.235 153 L C 2.093 178.892 176.870 -0.119 0.000 1.150 153 L CA 0.494 55.265 54.840 -0.115 0.000 0.911 153 L CB -0.527 41.542 42.059 0.017 0.000 1.077 153 L HN 0.340 nan 8.230 nan 0.000 0.438 154 E N 1.610 121.743 120.200 -0.113 0.000 2.035 154 E HA -0.246 4.104 4.350 -0.000 0.000 0.204 154 E C -0.593 175.943 176.600 -0.106 0.000 1.025 154 E CA 1.827 58.172 56.400 -0.092 0.000 0.835 154 E CB -0.561 29.097 29.700 -0.069 0.000 0.764 154 E HN 0.293 nan 8.360 nan 0.000 0.457 155 P HA -0.159 nan 4.420 nan 0.000 0.218 155 P C 1.067 178.314 177.300 -0.088 0.000 1.146 155 P CA 1.391 64.432 63.100 -0.097 0.000 0.813 155 P CB -0.050 31.586 31.700 -0.107 0.000 0.778 156 I N -2.209 118.300 120.570 -0.101 0.000 2.584 156 I HA -0.100 4.070 4.170 -0.000 0.000 0.255 156 I C 2.154 178.217 176.117 -0.090 0.000 1.145 156 I CA 0.798 62.056 61.300 -0.070 0.000 1.462 156 I CB -0.394 37.575 38.000 -0.052 0.000 1.102 156 I HN -0.116 nan 8.210 nan 0.000 0.433 157 I N 0.832 121.326 120.570 -0.127 0.000 2.202 157 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 157 I C 2.793 178.719 176.117 -0.319 0.000 1.091 157 I CA 1.307 62.472 61.300 -0.226 0.000 1.368 157 I CB -0.341 37.544 38.000 -0.192 0.000 1.058 157 I HN 0.128 nan 8.210 nan 0.000 0.410 158 R N 0.258 120.649 120.500 -0.182 0.000 2.103 158 R HA -0.244 4.096 4.340 -0.000 0.000 0.234 158 R C 2.319 178.576 176.300 -0.072 0.000 1.132 158 R CA 1.740 57.775 56.100 -0.109 0.000 0.925 158 R CB -1.044 29.222 30.300 -0.057 0.000 0.842 158 R HN 0.201 nan 8.270 nan 0.000 0.430 159 L N 1.963 123.154 121.223 -0.055 0.000 2.010 159 L HA -0.300 4.039 4.340 -0.000 0.000 0.219 159 L C 2.304 179.165 176.870 -0.014 0.000 1.077 159 L CA 2.102 56.930 54.840 -0.021 0.000 0.773 159 L CB -0.604 41.448 42.059 -0.012 0.000 0.892 159 L HN 0.033 nan 8.230 nan 0.000 0.436 160 K N -1.261 119.103 120.400 -0.060 0.000 2.103 160 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 160 K C 2.060 178.676 176.600 0.025 0.000 1.048 160 K CA 1.878 58.141 56.287 -0.040 0.000 0.930 160 K CB -0.495 31.933 32.500 -0.121 0.000 0.716 160 K HN 0.564 nan 8.250 nan 0.000 0.444 161 H N -0.617 118.419 119.070 -0.056 0.000 2.529 161 H HA 0.092 4.647 4.556 -0.000 0.000 0.277 161 H C 1.775 177.079 175.328 -0.040 0.000 0.999 161 H CA 1.246 57.256 56.048 -0.064 0.000 1.256 161 H CB -0.188 29.541 29.762 -0.056 0.000 1.402 161 H HN 0.429 nan 8.280 nan 0.000 0.566 162 S N -0.027 115.728 115.700 0.091 0.000 2.562 162 S HA 0.074 4.544 4.470 -0.000 0.000 0.221 162 S C 0.806 175.430 174.600 0.040 0.000 0.975 162 S CA -0.226 58.005 58.200 0.051 0.000 0.918 162 S CB -0.298 62.924 63.200 0.037 0.000 0.772 162 S HN 0.108 nan 8.310 nan 0.000 0.531 163 L N 1.969 123.220 121.223 0.047 0.000 2.375 163 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 163 L C -2.285 174.608 176.870 0.038 0.000 1.107 163 L CA -2.372 52.497 54.840 0.047 0.000 0.806 163 L CB 0.022 42.122 42.059 0.069 0.000 1.146 163 L HN 0.025 nan 8.230 nan 0.000 0.447 164 P HA -0.001 nan 4.420 nan 0.000 0.268 164 P C -0.547 176.772 177.300 0.031 0.000 1.208 164 P CA -0.395 62.721 63.100 0.027 0.000 0.777 164 P CB 0.403 32.120 31.700 0.028 0.000 0.875 165 E N 1.564 121.774 120.200 0.017 0.000 2.565 165 E HA 0.080 4.430 4.350 -0.000 0.000 0.268 165 E C 1.230 177.853 176.600 0.039 0.000 1.000 165 E CA 0.946 57.356 56.400 0.017 0.000 0.964 165 E CB -0.655 29.048 29.700 0.005 0.000 0.955 165 E HN 0.736 nan 8.360 nan 0.000 0.459 166 G N 2.645 111.477 108.800 0.055 0.000 2.257 166 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.267 166 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.267 166 G C 0.412 175.376 174.900 0.108 0.000 0.984 166 G CA 0.401 45.547 45.100 0.076 0.000 0.626 166 G HN 0.715 nan 8.290 nan 0.000 0.540 167 S N 2.093 117.864 115.700 0.118 0.000 2.599 167 S HA 0.345 4.815 4.470 -0.000 0.000 0.303 167 S C 0.643 175.396 174.600 0.255 0.000 1.267 167 S CA 0.917 59.211 58.200 0.156 0.000 1.055 167 S CB 0.481 63.779 63.200 0.162 0.000 0.790 167 S HN 0.811 nan 8.310 nan 0.000 0.500 168 D N 1.593 122.075 120.400 0.136 0.000 2.569 168 D HA 0.338 4.978 4.640 -0.000 0.000 0.266 168 D C 1.340 177.532 176.300 -0.180 0.000 1.164 168 D CA -0.896 53.097 54.000 -0.012 0.000 1.071 168 D CB -0.182 40.572 40.800 -0.076 0.000 1.183 168 D HN 0.202 nan 8.370 nan 0.000 0.613 169 V N 0.615 120.189 119.914 -0.567 0.000 2.252 169 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 169 V C 2.068 178.044 176.094 -0.197 0.000 1.056 169 V CA 2.470 64.468 62.300 -0.503 0.000 1.022 169 V CB -1.175 30.349 31.823 -0.498 0.000 0.641 169 V HN 0.554 nan 8.190 nan 0.000 0.445 170 N N -0.151 118.458 118.700 -0.152 0.000 2.205 170 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 170 N C 1.477 176.964 175.510 -0.038 0.000 1.015 170 N CA 1.358 54.356 53.050 -0.086 0.000 0.862 170 N CB -0.193 38.251 38.487 -0.072 0.000 0.986 170 N HN 0.548 nan 8.380 nan 0.000 0.429 171 D N 0.950 121.341 120.400 -0.014 0.000 2.117 171 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 171 D C 2.014 178.342 176.300 0.046 0.000 0.987 171 D CA 0.632 54.649 54.000 0.028 0.000 0.829 171 D CB -0.303 40.532 40.800 0.058 0.000 0.961 171 D HN 0.167 nan 8.370 nan 0.000 0.460 172 L N 1.003 122.267 121.223 0.068 0.000 2.056 172 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 172 L C 2.164 179.056 176.870 0.036 0.000 1.078 172 L CA 1.233 56.125 54.840 0.087 0.000 0.749 172 L CB -0.507 41.658 42.059 0.177 0.000 0.901 172 L HN -0.031 nan 8.230 nan 0.000 0.433 173 I N -0.417 120.152 120.570 -0.002 0.000 2.163 173 I HA -0.329 3.840 4.170 -0.000 0.000 0.243 173 I C 2.620 178.740 176.117 0.004 0.000 1.085 173 I CA 1.624 62.911 61.300 -0.021 0.000 1.347 173 I CB -0.495 37.461 38.000 -0.074 0.000 1.044 173 I HN 0.330 nan 8.210 nan 0.000 0.408 174 K N 0.924 121.330 120.400 0.009 0.000 2.032 174 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 174 K C 2.121 178.741 176.600 0.032 0.000 1.048 174 K CA 2.030 58.332 56.287 0.026 0.000 0.927 174 K CB 0.021 32.536 32.500 0.025 0.000 0.712 174 K HN 0.211 nan 8.250 nan 0.000 0.441 175 E N 0.222 120.441 120.200 0.033 0.000 2.150 175 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 175 E C 1.652 178.269 176.600 0.029 0.000 0.985 175 E CA 1.210 57.630 56.400 0.034 0.000 0.814 175 E CB -0.745 28.978 29.700 0.038 0.000 0.752 175 E HN 0.520 nan 8.360 nan 0.000 0.466 176 N N 0.646 119.362 118.700 0.027 0.000 2.104 176 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 176 N C 1.679 177.204 175.510 0.026 0.000 1.024 176 N CA 1.506 54.570 53.050 0.023 0.000 0.853 176 N CB -0.373 38.127 38.487 0.022 0.000 1.008 176 N HN 0.196 nan 8.380 nan 0.000 0.424 177 V N 0.384 120.315 119.914 0.029 0.000 2.295 177 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 177 V C 2.193 178.299 176.094 0.021 0.000 1.049 177 V CA 1.737 64.053 62.300 0.027 0.000 1.024 177 V CB -0.489 31.358 31.823 0.040 0.000 0.648 177 V HN 0.331 nan 8.190 nan 0.000 0.447 178 K N -0.539 119.878 120.400 0.029 0.000 2.097 178 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 178 K C 2.186 178.798 176.600 0.020 0.000 1.050 178 K CA 1.698 58.002 56.287 0.028 0.000 0.938 178 K CB -0.291 32.230 32.500 0.035 0.000 0.718 178 K HN 0.425 nan 8.250 nan 0.000 0.442 179 M N 0.572 120.184 119.600 0.020 0.000 2.065 179 M HA -0.236 4.244 4.480 -0.000 0.000 0.259 179 M C 2.137 178.450 176.300 0.021 0.000 1.069 179 M CA 2.087 57.398 55.300 0.019 0.000 1.110 179 M CB -0.175 32.434 32.600 0.016 0.000 1.328 179 M HN 0.195 nan 8.290 nan 0.000 0.405 180 A N -0.239 122.595 122.820 0.024 0.000 1.892 180 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 180 A C 2.083 179.646 177.584 -0.034 0.000 1.188 180 A CA 2.160 54.217 52.037 0.033 0.000 0.631 180 A CB -1.334 17.690 19.000 0.041 0.000 0.822 180 A HN 0.462 nan 8.150 nan 0.000 0.447 181 V N 0.961 120.849 119.914 -0.044 0.000 2.255 181 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 181 V C 2.676 178.726 176.094 -0.073 0.000 1.051 181 V CA 2.417 64.672 62.300 -0.074 0.000 1.018 181 V CB -0.687 31.117 31.823 -0.030 0.000 0.641 181 V HN 0.703 nan 8.190 nan 0.000 0.445 182 K N 0.495 120.880 120.400 -0.026 0.000 2.059 182 K HA -0.282 4.038 4.320 -0.000 0.000 0.212 182 K C 1.921 178.501 176.600 -0.033 0.000 1.050 182 K CA 2.359 58.637 56.287 -0.014 0.000 0.927 182 K CB -0.562 31.943 32.500 0.010 0.000 0.714 182 K HN 0.469 nan 8.250 nan 0.000 0.447 183 N N 0.739 119.434 118.700 -0.008 0.000 2.104 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 183 N C 1.969 177.451 175.510 -0.046 0.000 1.024 183 N CA 1.340 54.420 53.050 0.051 0.000 0.853 183 N CB -0.498 38.108 38.487 0.199 0.000 1.008 183 N HN 0.047 nan 8.380 nan 0.000 0.424 184 V N 0.733 120.453 119.914 -0.324 0.000 2.307 184 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 184 V C 2.459 178.317 176.094 -0.394 0.000 1.045 184 V CA 1.057 62.972 62.300 -0.641 0.000 1.024 184 V CB -0.528 30.860 31.823 -0.726 0.000 0.651 184 V HN 0.052 nan 8.190 nan 0.000 0.449 185 V N 0.855 120.586 119.914 -0.305 0.000 2.282 185 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 185 V C 2.131 178.028 176.094 -0.329 0.000 1.057 185 V CA 2.281 64.366 62.300 -0.359 0.000 1.032 185 V CB -0.891 30.848 31.823 -0.141 0.000 0.645 185 V HN 0.594 nan 8.190 nan 0.000 0.447 186 N N 0.668 119.268 118.700 -0.166 0.000 2.609 186 N HA -0.040 4.700 4.740 -0.000 0.000 0.190 186 N C 0.917 176.371 175.510 -0.093 0.000 1.157 186 N CA 0.735 53.724 53.050 -0.100 0.000 0.918 186 N CB -0.393 38.075 38.487 -0.032 0.000 0.978 186 N HN 0.671 nan 8.380 nan 0.000 0.448 187 S N 0.574 116.201 115.700 -0.120 0.000 2.560 187 S HA 0.157 4.627 4.470 -0.000 0.000 0.284 187 S C -1.528 173.002 174.600 -0.117 0.000 1.327 187 S CA -1.041 57.126 58.200 -0.056 0.000 1.055 187 S CB 1.537 64.724 63.200 -0.021 0.000 0.868 187 S HN -0.103 nan 8.310 nan 0.000 0.506 188 P HA -0.117 nan 4.420 nan 0.000 0.217 188 P C 1.456 178.679 177.300 -0.129 0.000 1.151 188 P CA 1.568 64.617 63.100 -0.086 0.000 0.849 188 P CB -0.253 31.418 31.700 -0.050 0.000 0.787 189 T N -0.761 113.721 114.554 -0.120 0.000 2.708 189 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 189 T C 1.697 176.243 174.700 -0.256 0.000 1.037 189 T CA 1.001 63.010 62.100 -0.153 0.000 1.146 189 T CB -0.606 68.207 68.868 -0.091 0.000 0.865 189 T HN -0.051 nan 8.240 nan 0.000 0.435 190 I N 1.392 121.747 120.570 -0.358 0.000 2.193 190 I HA -0.072 4.098 4.170 -0.000 0.000 0.240 190 I C 2.634 178.314 176.117 -0.727 0.000 1.084 190 I CA 1.139 62.048 61.300 -0.651 0.000 1.365 190 I CB -1.405 36.093 38.000 -0.837 0.000 1.064 190 I HN 0.192 nan 8.210 nan 0.000 0.410 191 Q N 0.629 120.124 119.800 -0.508 0.000 2.118 191 Q HA -0.200 4.140 4.340 -0.000 0.000 0.211 191 Q C 2.240 178.156 176.000 -0.140 0.000 0.998 191 Q CA 2.079 57.730 55.803 -0.253 0.000 0.872 191 Q CB -1.125 27.521 28.738 -0.153 0.000 0.925 191 Q HN 0.593 nan 8.270 nan 0.000 0.414 192 G N -0.355 108.341 108.800 -0.173 0.000 2.572 192 G HA2 0.068 4.028 3.960 -0.000 0.000 0.216 192 G HA3 0.068 4.028 3.960 -0.000 0.000 0.216 192 G C 1.418 176.199 174.900 -0.198 0.000 1.133 192 G CA 0.721 45.729 45.100 -0.154 0.000 0.791 192 G HN 0.433 nan 8.290 nan 0.000 0.538 193 A N -0.203 122.486 122.820 -0.219 0.000 1.975 193 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 193 A C 2.035 179.703 177.584 0.140 0.000 1.170 193 A CA 0.828 52.776 52.037 -0.147 0.000 0.656 193 A CB -0.360 18.610 19.000 -0.050 0.000 0.821 193 A HN 0.379 nan 8.150 nan 0.000 0.449 194 W N 0.394 121.619 121.300 -0.125 0.000 2.481 194 W HA 0.025 4.685 4.660 0.000 0.000 0.293 194 W C 2.714 179.159 176.519 -0.124 0.000 1.201 194 W CA 1.089 58.341 57.345 -0.154 0.000 1.328 194 W CB -0.889 28.469 29.460 -0.169 0.000 1.112 194 W HN 0.517 nan 8.180 nan 0.000 0.546 195 E N 0.066 120.354 120.200 0.147 0.000 2.106 195 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 195 E C 1.755 178.381 176.600 0.043 0.000 0.984 195 E CA 1.702 58.142 56.400 0.067 0.000 0.806 195 E CB -0.653 29.069 29.700 0.037 0.000 0.750 195 E HN 0.285 nan 8.360 nan 0.000 0.458 196 Q N 0.184 120.000 119.800 0.027 0.000 2.172 196 Q HA 0.219 4.559 4.340 -0.000 0.000 0.200 196 Q C 2.109 178.168 176.000 0.099 0.000 0.964 196 Q CA 1.904 57.724 55.803 0.029 0.000 0.855 196 Q CB -0.654 28.049 28.738 -0.059 0.000 0.918 196 Q HN 0.581 nan 8.270 nan 0.000 0.444 197 A N -0.058 122.834 122.820 0.120 0.000 1.930 197 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 197 A C 1.946 179.572 177.584 0.069 0.000 1.176 197 A CA 0.958 53.058 52.037 0.106 0.000 0.632 197 A CB -0.254 18.782 19.000 0.060 0.000 0.819 197 A HN 0.312 nan 8.150 nan 0.000 0.445 198 R N -0.271 120.256 120.500 0.045 0.000 2.189 198 R HA -0.050 4.290 4.340 -0.000 0.000 0.223 198 R C 1.099 177.461 176.300 0.103 0.000 1.092 198 R CA 1.104 57.273 56.100 0.115 0.000 0.989 198 R CB -0.117 30.230 30.300 0.078 0.000 0.876 198 R HN 0.265 nan 8.270 nan 0.000 0.457 199 K N 0.129 120.573 120.400 0.072 0.000 2.504 199 K HA 0.120 4.440 4.320 -0.000 0.000 0.199 199 K C 0.710 177.345 176.600 0.058 0.000 1.028 199 K CA 0.453 56.774 56.287 0.057 0.000 1.164 199 K CB 0.031 32.556 32.500 0.042 0.000 0.877 199 K HN 0.593 nan 8.250 nan 0.000 0.508 200 G N 1.643 110.486 108.800 0.071 0.000 2.390 200 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.299 200 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.299 200 G C 0.580 175.517 174.900 0.063 0.000 1.002 200 G CA 0.764 45.901 45.100 0.063 0.000 0.979 200 G HN 0.461 nan 8.290 nan 0.000 0.513 201 E N -1.933 118.321 120.200 0.089 0.000 2.453 201 E HA 0.247 4.597 4.350 -0.000 0.000 0.211 201 E C 0.082 176.801 176.600 0.197 0.000 0.897 201 E CA -0.036 56.429 56.400 0.108 0.000 1.063 201 E CB 0.502 30.253 29.700 0.086 0.000 1.080 201 E HN 0.422 nan 8.360 nan 0.000 0.512 202 F N 1.909 121.850 119.950 -0.015 0.000 2.563 202 F HA 0.309 4.836 4.527 0.000 0.000 0.316 202 F C 0.187 175.969 175.800 -0.031 0.000 1.076 202 F CA -1.429 56.555 58.000 -0.027 0.000 0.921 202 F CB 0.985 39.966 39.000 -0.032 0.000 1.209 202 F HN -0.231 nan 8.300 nan 0.000 0.462 203 R N 2.989 123.195 120.500 -0.491 0.000 2.697 203 R HA 0.057 4.397 4.340 -0.000 0.000 0.265 203 R C -0.771 175.412 176.300 -0.195 0.000 1.009 203 R CA -0.150 55.749 56.100 -0.336 0.000 1.099 203 R CB 0.091 30.135 30.300 -0.427 0.000 0.965 203 R HN 0.661 nan 8.270 nan 0.000 0.428 204 E N 1.390 121.505 120.200 -0.141 0.000 2.360 204 E HA 0.142 4.491 4.350 -0.000 0.000 0.269 204 E C -0.097 176.264 176.600 -0.398 0.000 1.022 204 E CA -0.411 55.820 56.400 -0.281 0.000 0.887 204 E CB 1.339 30.840 29.700 -0.331 0.000 0.990 204 E HN 0.519 nan 8.360 nan 0.000 0.426 205 V N 0.436 120.098 119.914 -0.420 0.000 2.715 205 V HA 0.687 4.807 4.120 -0.000 0.000 0.310 205 V C -0.950 174.868 176.094 -0.461 0.000 1.054 205 V CA -0.855 61.257 62.300 -0.314 0.000 0.928 205 V CB 0.916 32.720 31.823 -0.031 0.000 1.007 205 V HN 0.476 nan 8.190 nan 0.000 0.437 206 F N 1.811 121.809 119.950 0.081 0.000 2.563 206 F HA 0.819 5.346 4.527 -0.000 0.000 0.316 206 F C -0.107 175.704 175.800 0.019 0.000 1.076 206 F CA -0.998 57.058 58.000 0.093 0.000 0.921 206 F CB 2.427 41.479 39.000 0.087 0.000 1.209 206 F HN 0.432 nan 8.300 nan 0.000 0.462 207 V N 1.810 121.765 119.914 0.070 0.000 2.513 207 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 207 V C -0.913 174.996 176.094 -0.309 0.000 1.035 207 V CA -0.813 61.449 62.300 -0.063 0.000 0.889 207 V CB 1.592 33.399 31.823 -0.026 0.000 0.988 207 V HN 0.744 nan 8.190 nan 0.000 0.440 208 H N 1.147 120.202 119.070 -0.025 0.000 2.797 208 H HA 0.792 5.348 4.556 -0.000 0.000 0.372 208 H C 0.241 175.457 175.328 -0.186 0.000 1.168 208 H CA -0.380 55.612 56.048 -0.094 0.000 1.163 208 H CB 1.997 31.597 29.762 -0.270 0.000 1.778 208 H HN 0.901 nan 8.280 nan 0.000 0.551 209 G N 0.888 109.734 108.800 0.075 0.000 2.557 209 G HA2 0.411 4.371 3.960 -0.000 0.000 0.310 209 G HA3 0.411 4.371 3.960 -0.000 0.000 0.310 209 G C -1.599 173.488 174.900 0.311 0.000 1.328 209 G CA -0.447 44.701 45.100 0.079 0.000 0.945 209 G HN 0.248 nan 8.290 nan 0.000 0.494 210 W N 1.252 122.535 121.300 -0.028 0.000 2.799 210 W HA 0.711 5.371 4.660 -0.000 0.000 0.349 210 W C -0.906 175.604 176.519 -0.015 0.000 1.100 210 W CA -1.458 55.869 57.345 -0.031 0.000 1.174 210 W CB 2.172 31.578 29.460 -0.091 0.000 1.427 210 W HN 0.407 nan 8.180 nan 0.000 0.547 211 L N 3.084 124.441 121.223 0.223 0.000 2.406 211 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 211 L C -1.543 175.442 176.870 0.193 0.000 0.980 211 L CA -0.812 54.129 54.840 0.168 0.000 0.831 211 L CB 1.130 43.245 42.059 0.094 0.000 1.253 211 L HN 0.281 nan 8.230 nan 0.000 0.406 212 Y N 4.015 124.390 120.300 0.124 0.000 2.350 212 Y HA 0.408 4.958 4.550 -0.000 0.000 0.340 212 Y C -0.453 175.512 175.900 0.109 0.000 1.006 212 Y CA -0.642 57.536 58.100 0.130 0.000 1.166 212 Y CB 0.787 39.374 38.460 0.211 0.000 1.168 212 Y HN 0.700 nan 8.280 nan 0.000 0.502 213 D N 6.048 126.219 120.400 -0.382 0.000 2.411 213 D HA 0.116 4.755 4.640 -0.000 0.000 0.225 213 D C 0.430 176.374 176.300 -0.592 0.000 1.156 213 D CA -0.154 53.629 54.000 -0.363 0.000 0.874 213 D CB 0.724 41.402 40.800 -0.203 0.000 1.034 213 D HN 0.636 nan 8.370 nan 0.000 0.502 214 L N 2.605 123.546 121.223 -0.470 0.000 2.265 214 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 214 L C 2.349 179.106 176.870 -0.188 0.000 1.117 214 L CA 1.111 55.749 54.840 -0.337 0.000 0.782 214 L CB -0.680 41.327 42.059 -0.087 0.000 0.914 214 L HN 0.340 nan 8.230 nan 0.000 0.441 215 S N -1.185 114.422 115.700 -0.155 0.000 2.382 215 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 215 S C 1.880 176.426 174.600 -0.090 0.000 1.027 215 S CA 1.787 59.930 58.200 -0.096 0.000 0.991 215 S CB -0.205 62.948 63.200 -0.079 0.000 0.823 215 S HN 0.722 nan 8.310 nan 0.000 0.469 216 T N -3.489 110.992 114.554 -0.120 0.000 2.971 216 T HA 0.464 4.814 4.350 -0.000 0.000 0.252 216 T C 1.445 176.101 174.700 -0.073 0.000 1.022 216 T CA 0.823 62.873 62.100 -0.084 0.000 0.980 216 T CB 0.503 69.326 68.868 -0.074 0.000 1.044 216 T HN 0.525 nan 8.240 nan 0.000 0.501 217 G N 1.873 110.588 108.800 -0.141 0.000 2.159 217 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.256 217 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.256 217 G C -0.206 174.759 174.900 0.109 0.000 0.977 217 G CA -0.164 44.933 45.100 -0.005 0.000 0.652 217 G HN 0.596 nan 8.290 nan 0.000 0.531 218 N N 0.184 118.870 118.700 -0.022 0.000 2.456 218 N HA 0.518 5.258 4.740 -0.000 0.000 0.288 218 N C 0.354 175.904 175.510 0.066 0.000 1.059 218 N CA -0.368 52.694 53.050 0.020 0.000 0.946 218 N CB 1.134 39.597 38.487 -0.040 0.000 1.150 218 N HN 0.265 nan 8.380 nan 0.000 0.479 219 I N 1.861 122.479 120.570 0.081 0.000 2.396 219 I HA 0.055 4.225 4.170 -0.000 0.000 0.289 219 I C 0.015 176.034 176.117 -0.164 0.000 1.056 219 I CA -0.463 60.842 61.300 0.008 0.000 1.365 219 I CB 0.618 38.521 38.000 -0.162 0.000 1.407 219 I HN 0.015 nan 8.210 nan 0.000 0.509 220 V N 5.980 125.837 119.914 -0.094 0.000 2.406 220 V HA 0.092 4.212 4.120 -0.000 0.000 0.272 220 V C 0.225 176.247 176.094 -0.120 0.000 1.043 220 V CA -0.498 61.743 62.300 -0.099 0.000 0.915 220 V CB 1.282 33.089 31.823 -0.026 0.000 0.988 220 V HN 0.605 nan 8.190 nan 0.000 0.466 221 D N 3.994 124.291 120.400 -0.172 0.000 2.348 221 D HA 0.170 4.810 4.640 -0.000 0.000 0.253 221 D C 0.770 177.130 176.300 0.100 0.000 1.161 221 D CA 0.009 54.004 54.000 -0.007 0.000 0.876 221 D CB 1.394 42.188 40.800 -0.009 0.000 1.160 221 D HN 0.453 nan 8.370 nan 0.000 0.459 222 L N 2.998 124.332 121.223 0.186 0.000 2.591 222 L HA 0.113 4.452 4.340 -0.000 0.000 0.228 222 L C 0.335 177.279 176.870 0.123 0.000 1.133 222 L CA -0.131 54.786 54.840 0.129 0.000 0.880 222 L CB -0.864 41.271 42.059 0.126 0.000 1.033 222 L HN 0.508 nan 8.230 nan 0.000 0.450 223 N N -0.018 118.775 118.700 0.155 0.000 2.667 223 N HA -0.156 4.584 4.740 -0.000 0.000 0.263 223 N C 0.135 175.717 175.510 0.120 0.000 1.038 223 N CA 0.490 53.624 53.050 0.139 0.000 0.749 223 N CB -0.534 38.012 38.487 0.098 0.000 0.892 223 N HN 0.283 nan 8.380 nan 0.000 0.546 224 V N -2.941 117.052 119.914 0.132 0.000 2.909 224 V HA 0.277 4.397 4.120 -0.000 0.000 0.362 224 V C 0.649 176.793 176.094 0.084 0.000 1.356 224 V CA -0.426 61.932 62.300 0.097 0.000 1.195 224 V CB 0.938 32.811 31.823 0.083 0.000 1.256 224 V HN 0.181 nan 8.190 nan 0.000 0.567 225 T N 2.657 117.265 114.554 0.091 0.000 2.901 225 T HA 0.402 4.752 4.350 -0.000 0.000 0.301 225 T C -0.174 174.556 174.700 0.049 0.000 1.012 225 T CA 0.570 62.682 62.100 0.019 0.000 1.135 225 T CB 0.836 69.733 68.868 0.049 0.000 0.936 225 T HN 0.719 nan 8.240 nan 0.000 0.539 226 Q N 0.648 120.490 119.800 0.070 0.000 2.394 226 Q HA 0.671 5.011 4.340 -0.000 0.000 0.273 226 Q C -0.003 176.093 176.000 0.160 0.000 1.089 226 Q CA -1.012 54.867 55.803 0.127 0.000 0.812 226 Q CB 2.610 31.510 28.738 0.270 0.000 1.353 226 Q HN 0.828 nan 8.270 nan 0.000 0.438 227 G N 0.421 109.102 108.800 -0.198 0.000 3.022 227 G HA2 0.491 4.451 3.960 -0.000 0.000 0.284 227 G HA3 0.491 4.451 3.960 -0.000 0.000 0.284 227 G C -2.339 171.576 174.900 -1.641 0.000 1.375 227 G CA -1.152 43.593 45.100 -0.592 0.000 0.902 227 G HN 0.329 nan 8.290 nan 0.000 0.538 228 P HA -0.010 nan 4.420 nan 0.000 0.219 228 P C 0.047 176.686 177.300 -1.102 0.000 1.150 228 P CA 1.140 63.209 63.100 -1.718 0.000 0.814 228 P CB 0.055 31.035 31.700 -1.200 0.000 0.787 229 H N -1.193 117.626 119.070 -0.419 0.000 2.710 229 H HA 0.494 5.050 4.556 -0.000 0.000 0.361 229 H C -2.071 173.179 175.328 -0.130 0.000 1.175 229 H CA -2.372 53.556 56.048 -0.200 0.000 1.206 229 H CB -0.200 29.510 29.762 -0.087 0.000 1.750 229 H HN -0.107 nan 8.280 nan 0.000 0.553 230 P HA 0.089 nan 4.420 nan 0.000 0.274 230 P C -0.251 177.186 177.300 0.229 0.000 1.260 230 P CA -0.426 62.743 63.100 0.116 0.000 0.793 230 P CB 0.493 32.255 31.700 0.102 0.000 1.048 231 F N 0.000 119.968 119.950 0.030 0.000 2.286 231 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 231 F CA 0.000 58.017 58.000 0.029 0.000 1.383 231 F CB 0.000 39.010 39.000 0.017 0.000 1.145 231 F HN 0.000 nan 8.300 nan 0.000 0.574