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 2evi_1_A DATA FIRST_RESID 33 DATA SEQUENCE VILTQLNEDG TTSNYFDKRK LKIAPRSTLQ FKVGPPFELV RDYCPVVESH DATA SEQUENCE TGRTLDLRII PRIDRGFDHI DEEWVGYKRN YFTLVSTFET ANCDLDTFLK DATA SEQUENCE SSFDLLVXXX XXXGRLRVQY FAIKIKAKND DDDTEINLVQ HTAKRDKGPQ DATA SEQUENCE FCPSVCPLVP SPLPKHQTIR EASNVRNITK MKKYDSTFYL HRDHVNYEEY DATA SEQUENCE GVDSLLFSYP EDSIQKVARY ERVQFASSIS VKKPSQQNKH FSLHVILGAV DATA SEQUENCE VDPDXXXXXX XGIPYDELAL KNGSKGMFVY LQEMKTPPLI IRGRSPSNYA DATA SEQUENCE SSQ 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.152 176.094 0.096 0.000 1.182 33 V CA 0.000 62.332 62.300 0.054 0.000 1.235 33 V CB 0.000 31.838 31.823 0.025 0.000 1.184 34 I N 2.402 123.018 120.570 0.076 0.000 2.389 34 I HA 0.491 4.661 4.170 0.000 0.000 0.288 34 I C -1.046 175.128 176.117 0.096 0.000 0.999 34 I CA -0.358 61.011 61.300 0.115 0.000 1.129 34 I CB 1.785 39.819 38.000 0.057 0.000 1.288 34 I HN 0.080 nan 8.210 nan 0.000 0.444 35 L N 5.983 127.286 121.223 0.133 0.000 2.282 35 L HA 0.509 4.849 4.340 0.000 0.000 0.288 35 L C -0.208 176.723 176.870 0.101 0.000 1.033 35 L CA -0.361 54.547 54.840 0.114 0.000 0.807 35 L CB 1.643 43.776 42.059 0.124 0.000 1.209 35 L HN 0.526 nan 8.230 nan 0.000 0.423 36 T N 2.797 117.387 114.554 0.060 0.000 2.779 36 T HA 0.392 4.743 4.350 0.000 0.000 0.280 36 T C -0.386 174.339 174.700 0.042 0.000 0.987 36 T CA -0.648 61.461 62.100 0.014 0.000 0.966 36 T CB 1.531 70.407 68.868 0.015 0.000 0.933 36 T HN 0.361 nan 8.240 nan 0.000 0.442 37 Q N 2.074 121.887 119.800 0.022 0.000 2.337 37 Q HA 0.442 4.782 4.340 0.000 0.000 0.266 37 Q C -0.855 175.168 176.000 0.040 0.000 1.023 37 Q CA -0.989 54.862 55.803 0.080 0.000 0.829 37 Q CB 2.794 31.654 28.738 0.203 0.000 1.306 37 Q HN 0.483 nan 8.270 nan 0.000 0.449 38 L N 3.376 124.630 121.223 0.052 0.000 2.360 38 L HA 0.181 4.521 4.340 0.000 0.000 0.276 38 L C -0.002 176.895 176.870 0.045 0.000 1.121 38 L CA 0.163 55.028 54.840 0.041 0.000 0.845 38 L CB 0.259 42.343 42.059 0.041 0.000 1.143 38 L HN 0.440 nan 8.230 nan 0.000 0.452 39 N N 3.022 121.740 118.700 0.028 0.000 2.379 39 N HA 0.076 4.816 4.740 0.000 0.000 0.260 39 N C 0.734 176.269 175.510 0.042 0.000 1.254 39 N CA -0.354 52.711 53.050 0.026 0.000 0.958 39 N CB 0.464 38.942 38.487 -0.014 0.000 1.208 39 N HN 0.585 nan 8.380 nan 0.000 0.532 40 E N -0.225 120.003 120.200 0.046 0.000 2.153 40 E HA -0.180 4.170 4.350 0.000 0.000 0.194 40 E C 0.145 176.771 176.600 0.043 0.000 0.988 40 E CA 1.077 57.504 56.400 0.044 0.000 0.811 40 E CB 0.091 29.817 29.700 0.043 0.000 0.746 40 E HN 0.548 nan 8.360 nan 0.000 0.466 41 D N -1.694 118.739 120.400 0.055 0.000 2.340 41 D HA 0.054 4.694 4.640 0.000 0.000 0.217 41 D C 1.154 177.484 176.300 0.051 0.000 1.081 41 D CA 0.668 54.700 54.000 0.053 0.000 0.842 41 D CB 0.486 41.327 40.800 0.067 0.000 0.934 41 D HN 0.196 nan 8.370 nan 0.000 0.511 42 G N 0.322 109.151 108.800 0.049 0.000 2.175 42 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 42 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 42 G C 0.599 175.530 174.900 0.052 0.000 0.982 42 G CA 0.528 45.654 45.100 0.044 0.000 0.641 42 G HN 0.753 nan 8.290 nan 0.000 0.527 43 T N -0.438 114.159 114.554 0.072 0.000 2.726 43 T HA 0.580 4.930 4.350 0.000 0.000 0.294 43 T C 0.595 175.329 174.700 0.057 0.000 1.013 43 T CA 0.762 62.916 62.100 0.090 0.000 0.996 43 T CB 1.447 70.424 68.868 0.181 0.000 1.016 43 T HN 1.259 nan 8.240 nan 0.000 0.529 44 T N -1.398 113.187 114.554 0.052 0.000 2.912 44 T HA 0.626 4.976 4.350 0.000 0.000 0.288 44 T C -0.435 174.244 174.700 -0.035 0.000 1.030 44 T CA -0.963 61.141 62.100 0.007 0.000 1.020 44 T CB 1.492 70.367 68.868 0.010 0.000 1.056 44 T HN 0.552 nan 8.240 nan 0.000 0.480 45 S N 2.224 117.848 115.700 -0.127 0.000 2.437 45 S HA 0.469 4.939 4.470 0.000 0.000 0.305 45 S C -0.431 173.902 174.600 -0.445 0.000 1.109 45 S CA -0.970 57.053 58.200 -0.295 0.000 1.099 45 S CB 0.307 63.285 63.200 -0.371 0.000 1.004 45 S HN 0.672 nan 8.310 nan 0.000 0.475 46 N N 2.986 121.486 118.700 -0.333 0.000 2.564 46 N HA 0.228 4.968 4.740 0.000 0.000 0.248 46 N C -1.513 173.965 175.510 -0.053 0.000 0.986 46 N CA -0.199 52.765 53.050 -0.144 0.000 0.921 46 N CB 1.068 39.589 38.487 0.057 0.000 1.136 46 N HN 0.563 nan 8.380 nan 0.000 0.509 47 Y N 2.509 122.920 120.300 0.185 0.000 2.365 47 Y HA 0.330 4.880 4.550 0.000 0.000 0.340 47 Y C 0.287 176.293 175.900 0.177 0.000 1.016 47 Y CA -0.935 57.229 58.100 0.107 0.000 1.196 47 Y CB 0.369 38.850 38.460 0.035 0.000 1.167 47 Y HN 0.376 nan 8.280 nan 0.000 0.509 48 F N -0.142 119.911 119.950 0.171 0.000 2.613 48 F HA 0.499 5.027 4.527 0.001 0.000 0.310 48 F C -1.358 174.482 175.800 0.068 0.000 1.085 48 F CA -1.552 56.499 58.000 0.085 0.000 0.945 48 F CB 1.320 40.347 39.000 0.044 0.000 1.298 48 F HN 0.199 nan 8.300 nan 0.000 0.455 49 D N 1.974 122.475 120.400 0.169 0.000 2.313 49 D HA 0.229 4.869 4.640 0.000 0.000 0.239 49 D C 0.301 176.682 176.300 0.136 0.000 1.142 49 D CA -0.177 53.868 54.000 0.076 0.000 0.847 49 D CB 1.712 42.556 40.800 0.074 0.000 1.082 49 D HN 0.735 nan 8.370 nan 0.000 0.480 50 K N 2.301 122.709 120.400 0.014 0.000 2.442 50 K HA -0.008 4.312 4.320 0.000 0.000 0.198 50 K C 1.675 178.295 176.600 0.034 0.000 1.042 50 K CA 0.459 56.737 56.287 -0.015 0.000 0.958 50 K CB 0.437 32.664 32.500 -0.455 0.000 0.766 50 K HN 0.292 nan 8.250 nan 0.000 0.474 51 R N 0.443 120.982 120.500 0.065 0.000 2.189 51 R HA -0.066 4.275 4.340 0.000 0.000 0.223 51 R C 1.499 177.842 176.300 0.072 0.000 1.092 51 R CA 1.145 57.280 56.100 0.059 0.000 0.989 51 R CB 0.128 30.452 30.300 0.041 0.000 0.876 51 R HN 0.090 nan 8.270 nan 0.000 0.457 52 K N -0.915 119.536 120.400 0.085 0.000 2.387 52 K HA 0.151 4.471 4.320 0.000 0.000 0.197 52 K C -0.345 176.301 176.600 0.077 0.000 1.127 52 K CA 0.006 56.337 56.287 0.074 0.000 0.950 52 K CB 0.697 33.238 32.500 0.069 0.000 1.017 52 K HN -0.106 nan 8.250 nan 0.000 0.519 53 L N 1.478 122.770 121.223 0.116 0.000 2.438 53 L HA 0.353 4.693 4.340 0.000 0.000 0.270 53 L C -1.574 175.352 176.870 0.092 0.000 0.972 53 L CA -0.553 54.328 54.840 0.068 0.000 0.831 53 L CB 1.785 43.857 42.059 0.021 0.000 1.273 53 L HN -0.169 nan 8.230 nan 0.000 0.405 54 K N 5.608 126.024 120.400 0.025 0.000 2.213 54 K HA 0.655 4.975 4.320 0.000 0.000 0.270 54 K C -1.283 175.284 176.600 -0.056 0.000 1.002 54 K CA -0.586 55.722 56.287 0.035 0.000 0.868 54 K CB 0.894 33.418 32.500 0.040 0.000 1.093 54 K HN 0.569 nan 8.250 nan 0.000 0.454 55 I N 2.928 123.470 120.570 -0.047 0.000 2.603 55 I HA 0.337 4.508 4.170 0.000 0.000 0.300 55 I C 0.329 176.434 176.117 -0.021 0.000 1.017 55 I CA -0.995 60.239 61.300 -0.110 0.000 1.098 55 I CB 1.458 39.306 38.000 -0.254 0.000 1.279 55 I HN 0.845 nan 8.210 nan 0.000 0.437 56 A N 6.617 129.418 122.820 -0.032 0.000 2.520 56 A HA 0.287 4.608 4.320 0.000 0.000 0.235 56 A C -1.529 176.050 177.584 -0.009 0.000 1.065 56 A CA -0.522 51.504 52.037 -0.018 0.000 0.764 56 A CB -0.530 18.460 19.000 -0.017 0.000 1.002 56 A HN 0.606 nan 8.150 nan 0.000 0.502 57 P HA -0.132 nan 4.420 nan 0.000 0.216 57 P C 0.940 178.217 177.300 -0.038 0.000 1.150 57 P CA 1.238 64.314 63.100 -0.040 0.000 0.843 57 P CB 0.165 31.832 31.700 -0.055 0.000 0.787 58 R N -1.272 119.220 120.500 -0.012 0.000 2.432 58 R HA 0.223 4.563 4.340 0.000 0.000 0.260 58 R C 0.723 177.048 176.300 0.042 0.000 0.935 58 R CA -0.074 56.032 56.100 0.010 0.000 1.080 58 R CB -0.662 29.655 30.300 0.029 0.000 1.155 58 R HN 0.127 nan 8.270 nan 0.000 0.531 59 S N 1.377 117.097 115.700 0.032 0.000 2.558 59 S HA -0.046 4.425 4.470 0.000 0.000 0.288 59 S C 1.639 176.307 174.600 0.113 0.000 1.318 59 S CA 0.361 58.595 58.200 0.056 0.000 1.056 59 S CB 0.876 64.093 63.200 0.028 0.000 0.853 59 S HN 0.497 nan 8.310 nan 0.000 0.505 60 T N 3.770 118.421 114.554 0.162 0.000 2.977 60 T HA -0.080 4.271 4.350 0.000 0.000 0.271 60 T C 1.666 176.525 174.700 0.264 0.000 1.105 60 T CA 1.166 63.431 62.100 0.275 0.000 1.116 60 T CB -0.529 68.465 68.868 0.209 0.000 0.878 60 T HN 0.638 nan 8.240 nan 0.000 0.509 61 L N 0.232 121.560 121.223 0.175 0.000 2.456 61 L HA -0.024 4.316 4.340 0.000 0.000 0.224 61 L C 2.865 179.912 176.870 0.295 0.000 1.148 61 L CA 0.725 55.690 54.840 0.207 0.000 0.825 61 L CB -0.591 41.534 42.059 0.111 0.000 0.937 61 L HN 0.285 nan 8.230 nan 0.000 0.450 62 Q N -0.424 119.489 119.800 0.189 0.000 2.378 62 Q HA 0.043 4.383 4.340 0.000 0.000 0.205 62 Q C 0.090 176.112 176.000 0.036 0.000 0.954 62 Q CA 0.576 56.429 55.803 0.083 0.000 0.901 62 Q CB 0.086 28.779 28.738 -0.075 0.000 0.981 62 Q HN 0.286 nan 8.270 nan 0.000 0.483 63 F N 2.443 122.515 119.950 0.204 0.000 2.420 63 F HA 0.246 4.773 4.527 0.000 0.000 0.352 63 F C 0.655 176.633 175.800 0.296 0.000 1.108 63 F CA -0.229 57.930 58.000 0.266 0.000 1.162 63 F CB 0.714 39.856 39.000 0.237 0.000 1.118 63 F HN -0.143 nan 8.300 nan 0.000 0.510 64 K N 1.182 121.887 120.400 0.508 0.000 2.587 64 K HA 0.566 4.886 4.320 0.000 0.000 0.276 64 K C -2.046 174.699 176.600 0.242 0.000 0.956 64 K CA -0.982 55.444 56.287 0.231 0.000 0.857 64 K CB 1.363 33.957 32.500 0.156 0.000 1.431 64 K HN 0.195 nan 8.250 nan 0.000 0.420 65 V N 1.887 121.844 119.914 0.072 0.000 2.555 65 V HA 0.306 4.426 4.120 0.000 0.000 0.286 65 V C 0.984 177.260 176.094 0.303 0.000 1.044 65 V CA 0.601 62.986 62.300 0.142 0.000 1.026 65 V CB 0.940 32.786 31.823 0.038 0.000 0.981 65 V HN 0.897 nan 8.190 nan 0.000 0.480 66 G N 5.762 114.627 108.800 0.108 0.000 2.574 66 G HA2 0.518 4.478 3.960 0.000 0.000 0.248 66 G HA3 0.518 4.478 3.960 0.000 0.000 0.248 66 G C -2.574 171.730 174.900 -0.992 0.000 1.422 66 G CA -1.095 43.862 45.100 -0.238 0.000 1.051 66 G HN 0.603 nan 8.290 nan 0.000 0.560 67 P HA 0.216 nan 4.420 nan 0.000 0.269 67 P C -2.501 174.279 177.300 -0.868 0.000 1.209 67 P CA -0.882 61.083 63.100 -1.891 0.000 0.776 67 P CB 0.586 31.111 31.700 -1.958 0.000 0.876 68 P HA 0.236 nan 4.420 nan 0.000 0.274 68 P C -0.715 176.413 177.300 -0.287 0.000 1.237 68 P CA 0.050 63.020 63.100 -0.216 0.000 0.793 68 P CB 0.476 32.111 31.700 -0.107 0.000 0.977 69 F N 0.177 120.019 119.950 -0.180 0.000 2.440 69 F HA 0.351 4.879 4.527 0.000 0.000 0.328 69 F C 1.234 176.961 175.800 -0.123 0.000 1.070 69 F CA -0.329 57.570 58.000 -0.168 0.000 1.011 69 F CB 1.506 40.425 39.000 -0.136 0.000 1.226 69 F HN 0.342 nan 8.300 nan 0.000 0.491 70 E N 1.511 121.734 120.200 0.037 0.000 2.288 70 E HA 0.482 4.832 4.350 0.000 0.000 0.268 70 E C -1.556 175.052 176.600 0.013 0.000 0.885 70 E CA -1.256 55.146 56.400 0.002 0.000 0.767 70 E CB 2.456 32.127 29.700 -0.049 0.000 1.220 70 E HN 0.448 nan 8.360 nan 0.000 0.427 71 L N 2.991 124.219 121.223 0.009 0.000 2.499 71 L HA 0.006 4.346 4.340 0.000 0.000 0.273 71 L C 0.226 177.093 176.870 -0.005 0.000 1.195 71 L CA 0.416 55.260 54.840 0.007 0.000 0.882 71 L CB 1.203 43.261 42.059 -0.002 0.000 1.133 71 L HN 0.707 nan 8.230 nan 0.000 0.483 72 V N 4.923 124.843 119.914 0.011 0.000 2.403 72 V HA 0.233 4.354 4.120 0.000 0.000 0.239 72 V C 0.740 176.817 176.094 -0.028 0.000 1.041 72 V CA 1.299 63.610 62.300 0.018 0.000 1.051 72 V CB -0.403 31.475 31.823 0.093 0.000 0.704 72 V HN 1.014 nan 8.190 nan 0.000 0.472 73 R N -0.943 119.515 120.500 -0.071 0.000 2.741 73 R HA 0.332 4.672 4.340 0.000 0.000 0.276 73 R C -2.136 174.002 176.300 -0.269 0.000 1.028 73 R CA -0.828 55.141 56.100 -0.219 0.000 0.865 73 R CB 0.974 31.051 30.300 -0.371 0.000 1.268 73 R HN 0.049 nan 8.270 nan 0.000 0.475 74 D N 0.367 120.612 120.400 -0.258 0.000 2.193 74 D HA 0.319 4.959 4.640 0.000 0.000 0.249 74 D C -0.455 175.673 176.300 -0.285 0.000 1.034 74 D CA -0.033 53.870 54.000 -0.161 0.000 0.902 74 D CB 1.275 42.045 40.800 -0.051 0.000 1.182 74 D HN 0.390 nan 8.370 nan 0.000 0.436 75 Y N -0.178 120.157 120.300 0.058 0.000 2.583 75 Y HA 0.162 4.712 4.550 0.000 0.000 0.116 75 Y C 0.880 176.806 175.900 0.043 0.000 0.926 75 Y CA -0.446 57.692 58.100 0.064 0.000 1.758 75 Y CB -0.122 38.404 38.460 0.109 0.000 1.119 75 Y HN 0.317 nan 8.280 nan 0.000 0.307 76 C N 4.229 123.676 119.300 0.245 0.000 2.576 76 C HA 0.419 4.879 4.460 0.000 0.000 0.401 76 C C -2.256 172.791 174.990 0.095 0.000 1.314 76 C CA -1.950 57.143 59.018 0.124 0.000 1.855 76 C CB -0.684 27.102 27.740 0.076 0.000 2.537 76 C HN 0.222 nan 8.230 nan 0.000 0.578 77 P HA 0.278 nan 4.420 nan 0.000 0.271 77 P C -1.106 176.246 177.300 0.086 0.000 1.218 77 P CA 0.018 63.163 63.100 0.076 0.000 0.780 77 P CB 0.452 32.190 31.700 0.063 0.000 0.901 78 V N 3.170 123.153 119.914 0.115 0.000 2.540 78 V HA 0.499 4.620 4.120 0.000 0.000 0.302 78 V C 0.149 176.365 176.094 0.203 0.000 1.035 78 V CA -0.690 61.707 62.300 0.162 0.000 0.873 78 V CB 2.005 33.954 31.823 0.211 0.000 0.992 78 V HN 0.451 nan 8.190 nan 0.000 0.428 79 V N 0.590 120.643 119.914 0.231 0.000 2.823 79 V HA 0.694 4.814 4.120 0.000 0.000 0.312 79 V C -0.270 176.009 176.094 0.307 0.000 1.072 79 V CA -0.793 61.648 62.300 0.235 0.000 0.937 79 V CB 2.005 33.903 31.823 0.124 0.000 1.013 79 V HN 0.788 nan 8.190 nan 0.000 0.430 80 E N 2.015 122.373 120.200 0.264 0.000 2.360 80 E HA 0.226 4.576 4.350 0.000 0.000 0.269 80 E C 1.164 177.712 176.600 -0.087 0.000 1.022 80 E CA 0.613 57.003 56.400 -0.016 0.000 0.887 80 E CB 1.747 31.440 29.700 -0.010 0.000 0.990 80 E HN 0.875 nan 8.360 nan 0.000 0.426 81 S N 3.275 118.845 115.700 -0.218 0.000 2.381 81 S HA -0.238 4.232 4.470 0.000 0.000 0.230 81 S C 1.262 175.678 174.600 -0.308 0.000 1.052 81 S CA 1.902 59.951 58.200 -0.252 0.000 1.068 81 S CB -0.215 62.784 63.200 -0.336 0.000 0.918 81 S HN 0.590 nan 8.310 nan 0.000 0.448 82 H N -1.072 117.958 119.070 -0.066 0.000 2.481 82 H HA 0.120 4.676 4.556 0.000 0.000 0.291 82 H C 2.574 177.891 175.328 -0.019 0.000 1.009 82 H CA 1.276 57.302 56.048 -0.037 0.000 1.282 82 H CB -0.178 29.559 29.762 -0.041 0.000 1.457 82 H HN 0.471 nan 8.280 nan 0.000 0.525 83 T N -2.351 112.269 114.554 0.111 0.000 2.915 83 T HA 0.028 4.378 4.350 0.000 0.000 0.269 83 T C 2.037 176.772 174.700 0.059 0.000 1.071 83 T CA 0.998 63.142 62.100 0.074 0.000 1.132 83 T CB -0.424 68.482 68.868 0.064 0.000 0.878 83 T HN 0.558 nan 8.240 nan 0.000 0.479 84 G N 1.779 110.609 108.800 0.049 0.000 2.184 84 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 84 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 84 G C 0.234 175.177 174.900 0.073 0.000 0.975 84 G CA 0.269 45.398 45.100 0.049 0.000 0.642 84 G HN 0.900 nan 8.290 nan 0.000 0.536 85 R N 1.284 121.837 120.500 0.088 0.000 2.522 85 R HA 0.275 4.616 4.340 0.000 0.000 0.284 85 R C -0.231 176.154 176.300 0.140 0.000 1.032 85 R CA 0.688 56.851 56.100 0.105 0.000 1.049 85 R CB -0.017 30.350 30.300 0.113 0.000 0.956 85 R HN 0.130 nan 8.270 nan 0.000 0.422 86 T N 5.610 120.233 114.554 0.116 0.000 2.870 86 T HA 0.093 4.443 4.350 0.000 0.000 0.300 86 T C -0.041 174.743 174.700 0.139 0.000 0.989 86 T CA -0.403 61.772 62.100 0.124 0.000 1.139 86 T CB 0.563 69.482 68.868 0.086 0.000 0.920 86 T HN 0.400 nan 8.240 nan 0.000 0.537 87 L N 4.710 126.031 121.223 0.163 0.000 2.313 87 L HA 0.251 4.591 4.340 0.000 0.000 0.282 87 L C -0.127 176.788 176.870 0.073 0.000 1.092 87 L CA -0.140 54.780 54.840 0.132 0.000 0.831 87 L CB 0.323 42.450 42.059 0.112 0.000 1.159 87 L HN 0.512 nan 8.230 nan 0.000 0.442 88 D N 6.497 126.927 120.400 0.050 0.000 2.312 88 D HA 0.342 4.983 4.640 0.000 0.000 0.252 88 D C -0.420 175.886 176.300 0.009 0.000 1.150 88 D CA 0.196 54.212 54.000 0.028 0.000 0.870 88 D CB 1.253 42.064 40.800 0.019 0.000 1.153 88 D HN 0.415 nan 8.370 nan 0.000 0.457 89 L N 2.073 123.308 121.223 0.020 0.000 2.354 89 L HA 0.593 4.934 4.340 0.000 0.000 0.269 89 L C 0.095 176.987 176.870 0.036 0.000 1.005 89 L CA -0.866 53.995 54.840 0.036 0.000 0.819 89 L CB 2.448 44.523 42.059 0.026 0.000 1.311 89 L HN 0.121 nan 8.230 nan 0.000 0.423 90 R N 2.300 122.836 120.500 0.060 0.000 2.510 90 R HA 0.508 4.848 4.340 0.000 0.000 0.287 90 R C -1.381 174.959 176.300 0.066 0.000 1.084 90 R CA -0.518 55.604 56.100 0.037 0.000 0.934 90 R CB 1.483 31.785 30.300 0.004 0.000 1.201 90 R HN 0.570 nan 8.270 nan 0.000 0.431 91 I N 5.450 126.045 120.570 0.042 0.000 2.588 91 I HA 0.139 4.309 4.170 0.000 0.000 0.283 91 I C 0.221 176.327 176.117 -0.019 0.000 1.119 91 I CA 0.182 61.498 61.300 0.027 0.000 1.419 91 I CB 0.843 38.832 38.000 -0.019 0.000 1.394 91 I HN 0.516 nan 8.210 nan 0.000 0.562 92 I N 8.282 128.832 120.570 -0.033 0.000 2.595 92 I HA 0.306 4.477 4.170 0.000 0.000 0.275 92 I C -2.515 173.533 176.117 -0.116 0.000 1.092 92 I CA -1.540 59.722 61.300 -0.064 0.000 1.145 92 I CB 0.975 38.947 38.000 -0.046 0.000 1.276 92 I HN 0.300 nan 8.210 nan 0.000 0.497 93 P HA 0.607 nan 4.420 nan 0.000 0.292 93 P C -1.162 175.964 177.300 -0.290 0.000 1.308 93 P CA -0.910 61.939 63.100 -0.418 0.000 0.933 93 P CB 2.598 33.671 31.700 -1.045 0.000 1.217 94 R N 1.153 121.568 120.500 -0.143 0.000 2.629 94 R HA 0.578 4.918 4.340 0.000 0.000 0.266 94 R C -1.155 175.272 176.300 0.211 0.000 1.051 94 R CA -0.742 55.421 56.100 0.103 0.000 0.895 94 R CB 1.594 31.960 30.300 0.109 0.000 1.246 94 R HN 0.401 nan 8.270 nan 0.000 0.459 95 I N 2.697 123.431 120.570 0.274 0.000 2.359 95 I HA 0.217 4.388 4.170 0.000 0.000 0.294 95 I C 0.012 176.316 176.117 0.312 0.000 0.987 95 I CA -0.225 61.245 61.300 0.284 0.000 1.225 95 I CB 1.753 39.856 38.000 0.171 0.000 1.366 95 I HN 0.607 nan 8.210 nan 0.000 0.466 96 D N 4.966 125.603 120.400 0.396 0.000 2.469 96 D HA 0.189 4.829 4.640 0.000 0.000 0.213 96 D C 0.224 176.882 176.300 0.596 0.000 1.135 96 D CA 0.314 54.623 54.000 0.515 0.000 0.834 96 D CB 0.796 41.866 40.800 0.449 0.000 1.009 96 D HN 0.411 nan 8.370 nan 0.000 0.507 97 R N -1.340 119.452 120.500 0.487 0.000 2.634 97 R HA 0.435 4.775 4.340 0.000 0.000 0.263 97 R C -0.061 176.482 176.300 0.405 0.000 1.060 97 R CA 0.254 56.587 56.100 0.388 0.000 0.898 97 R CB 1.301 31.761 30.300 0.265 0.000 1.253 97 R HN 0.023 nan 8.270 nan 0.000 0.461 98 G N 1.499 110.452 108.800 0.256 0.000 2.213 98 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 98 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 98 G C -0.698 174.059 174.900 -0.239 0.000 0.992 98 G CA 0.061 45.218 45.100 0.094 0.000 0.632 98 G HN 0.333 nan 8.290 nan 0.000 0.511 99 F N 1.908 121.999 119.950 0.236 0.000 2.529 99 F HA 0.572 5.099 4.527 0.000 0.000 0.320 99 F C -0.274 175.763 175.800 0.395 0.000 1.118 99 F CA -0.980 57.181 58.000 0.269 0.000 0.915 99 F CB 1.890 41.008 39.000 0.197 0.000 1.161 99 F HN -0.088 nan 8.300 nan 0.000 0.445 100 D N 0.503 121.156 120.400 0.422 0.000 2.252 100 D HA 0.122 4.762 4.640 0.000 0.000 0.245 100 D C -1.056 175.144 176.300 -0.167 0.000 1.009 100 D CA -0.452 53.692 54.000 0.240 0.000 0.870 100 D CB 2.000 42.847 40.800 0.078 0.000 1.251 100 D HN 0.652 nan 8.370 nan 0.000 0.460 101 H N 2.468 120.857 119.070 -1.135 0.000 2.741 101 H HA 0.253 4.810 4.556 0.000 0.000 0.282 101 H C -0.670 174.225 175.328 -0.722 0.000 1.122 101 H CA -0.644 54.496 56.048 -1.514 0.000 1.293 101 H CB 0.363 28.851 29.762 -2.125 0.000 1.415 101 H HN 0.174 nan 8.280 nan 0.000 0.472 102 I N 4.848 125.187 120.570 -0.385 0.000 2.418 102 I HA 0.052 4.222 4.170 0.000 0.000 0.287 102 I C -0.111 175.860 176.117 -0.244 0.000 1.008 102 I CA -0.766 60.388 61.300 -0.244 0.000 1.104 102 I CB 1.460 39.392 38.000 -0.114 0.000 1.264 102 I HN 0.799 nan 8.210 nan 0.000 0.438 103 D N 6.591 126.841 120.400 -0.249 0.000 2.810 103 D HA -0.199 4.441 4.640 0.000 0.000 0.224 103 D C 0.656 176.829 176.300 -0.213 0.000 1.222 103 D CA 0.829 54.706 54.000 -0.205 0.000 0.698 103 D CB -0.399 40.330 40.800 -0.117 0.000 0.961 103 D HN 0.621 nan 8.370 nan 0.000 0.403 104 E N -2.248 117.745 120.200 -0.346 0.000 3.370 104 E HA -0.264 4.086 4.350 0.000 0.000 0.291 104 E C 0.112 176.659 176.600 -0.087 0.000 0.916 104 E CA 1.411 57.680 56.400 -0.217 0.000 0.981 104 E CB -1.261 28.371 29.700 -0.114 0.000 1.498 104 E HN 0.751 nan 8.360 nan 0.000 0.452 105 E N -0.902 119.226 120.200 -0.119 0.000 2.235 105 E HA 0.506 4.856 4.350 0.000 0.000 0.265 105 E C -0.292 176.238 176.600 -0.117 0.000 0.940 105 E CA -0.740 55.635 56.400 -0.042 0.000 0.819 105 E CB 0.865 30.568 29.700 0.004 0.000 1.206 105 E HN -0.014 nan 8.360 nan 0.000 0.409 106 W N 1.284 122.614 121.300 0.050 0.000 2.349 106 W HA 0.405 5.065 4.660 0.001 0.000 0.309 106 W C -0.872 175.737 176.519 0.149 0.000 1.083 106 W CA -0.490 56.879 57.345 0.040 0.000 1.224 106 W CB 1.343 30.739 29.460 -0.106 0.000 1.256 106 W HN 0.133 nan 8.180 nan 0.000 0.461 107 V N 4.063 124.214 119.914 0.396 0.000 2.487 107 V HA 0.813 4.934 4.120 0.000 0.000 0.298 107 V C 0.346 176.538 176.094 0.164 0.000 1.028 107 V CA -0.726 61.714 62.300 0.233 0.000 0.860 107 V CB 1.111 32.984 31.823 0.083 0.000 0.991 107 V HN 0.649 nan 8.190 nan 0.000 0.427 108 G N 2.481 111.259 108.800 -0.035 0.000 2.644 108 G HA2 0.676 4.636 3.960 0.000 0.000 0.307 108 G HA3 0.676 4.636 3.960 0.000 0.000 0.307 108 G C -2.062 172.732 174.900 -0.178 0.000 1.250 108 G CA -0.528 44.311 45.100 -0.434 0.000 0.996 108 G HN 0.402 nan 8.290 nan 0.000 0.489 109 Y N -0.115 120.029 120.300 -0.259 0.000 2.341 109 Y HA 0.365 4.915 4.550 0.000 0.000 0.338 109 Y C 1.466 177.334 175.900 -0.054 0.000 0.965 109 Y CA -0.866 57.150 58.100 -0.140 0.000 1.108 109 Y CB 2.580 40.975 38.460 -0.108 0.000 1.180 109 Y HN 0.673 nan 8.280 nan 0.000 0.458 110 K N 2.049 122.455 120.400 0.009 0.000 2.074 110 K HA -0.180 4.141 4.320 0.000 0.000 0.209 110 K C 1.407 178.090 176.600 0.138 0.000 1.048 110 K CA 1.776 58.100 56.287 0.061 0.000 0.926 110 K CB 0.119 32.619 32.500 0.001 0.000 0.713 110 K HN 0.687 nan 8.250 nan 0.000 0.444 111 R N 0.320 120.917 120.500 0.162 0.000 2.307 111 R HA 0.032 4.373 4.340 0.000 0.000 0.199 111 R C -0.084 176.241 176.300 0.041 0.000 1.000 111 R CA 0.237 56.404 56.100 0.111 0.000 1.023 111 R CB -0.058 30.326 30.300 0.141 0.000 0.908 111 R HN 0.198 nan 8.270 nan 0.000 0.473 112 N N -0.230 118.523 118.700 0.088 0.000 2.362 112 N HA 0.186 4.926 4.740 0.000 0.000 0.299 112 N C -0.846 174.740 175.510 0.126 0.000 1.170 112 N CA -0.587 52.462 53.050 -0.002 0.000 0.825 112 N CB 0.770 39.262 38.487 0.009 0.000 1.299 112 N HN -0.025 nan 8.380 nan 0.000 0.502 113 Y N 0.581 120.891 120.300 0.017 0.000 2.411 113 Y HA 0.176 4.726 4.550 0.000 0.000 0.333 113 Y C 0.464 176.434 175.900 0.117 0.000 1.186 113 Y CA -0.746 57.356 58.100 0.003 0.000 1.381 113 Y CB 0.471 38.907 38.460 -0.039 0.000 1.273 113 Y HN 0.431 nan 8.280 nan 0.000 0.546 114 F N -0.558 119.533 119.950 0.235 0.000 2.556 114 F HA 0.736 5.263 4.527 0.000 0.000 0.327 114 F C -0.850 175.070 175.800 0.200 0.000 1.059 114 F CA -1.049 57.090 58.000 0.233 0.000 0.953 114 F CB 1.358 40.571 39.000 0.354 0.000 1.227 114 F HN 0.133 nan 8.300 nan 0.000 0.478 115 T N 3.808 118.654 114.554 0.485 0.000 2.824 115 T HA 0.559 4.909 4.350 0.000 0.000 0.282 115 T C -1.363 173.623 174.700 0.478 0.000 0.993 115 T CA -0.494 61.816 62.100 0.350 0.000 0.967 115 T CB 1.246 70.297 68.868 0.305 0.000 0.960 115 T HN 0.795 nan 8.240 nan 0.000 0.441 116 L N 5.027 126.504 121.223 0.423 0.000 2.376 116 L HA 0.791 5.131 4.340 0.000 0.000 0.275 116 L C -0.717 176.337 176.870 0.306 0.000 0.987 116 L CA -0.889 54.182 54.840 0.386 0.000 0.828 116 L CB 1.086 43.409 42.059 0.440 0.000 1.249 116 L HN 0.528 nan 8.230 nan 0.000 0.409 117 V N 1.241 121.276 119.914 0.203 0.000 2.667 117 V HA 0.877 4.997 4.120 0.000 0.000 0.308 117 V C -0.409 175.723 176.094 0.063 0.000 1.048 117 V CA -0.374 62.009 62.300 0.139 0.000 0.928 117 V CB 1.731 33.625 31.823 0.119 0.000 1.004 117 V HN 0.772 nan 8.190 nan 0.000 0.444 118 S N 1.486 117.225 115.700 0.065 0.000 2.537 118 S HA 0.821 5.291 4.470 0.000 0.000 0.270 118 S C -0.346 174.284 174.600 0.050 0.000 1.142 118 S CA 0.129 58.338 58.200 0.016 0.000 0.870 118 S CB 2.051 65.249 63.200 -0.003 0.000 1.112 118 S HN 1.590 nan 8.310 nan 0.000 0.466 119 T N 0.668 115.240 114.554 0.030 0.000 2.841 119 T HA 0.890 5.240 4.350 0.000 0.000 0.276 119 T C -0.570 174.214 174.700 0.140 0.000 1.003 119 T CA -0.788 61.345 62.100 0.054 0.000 0.995 119 T CB 1.101 69.936 68.868 -0.054 0.000 1.260 119 T HN 0.834 nan 8.240 nan 0.000 0.581 120 F N -1.484 118.407 119.950 -0.097 0.000 2.629 120 F HA 0.926 5.454 4.527 0.000 0.000 0.316 120 F C -0.863 174.825 175.800 -0.186 0.000 1.081 120 F CA -1.092 56.830 58.000 -0.129 0.000 0.954 120 F CB 1.724 40.650 39.000 -0.123 0.000 1.337 120 F HN 0.462 nan 8.300 nan 0.000 0.474 121 E N 0.691 120.762 120.200 -0.215 0.000 2.369 121 E HA 0.390 4.740 4.350 0.000 0.000 0.270 121 E C -1.350 175.093 176.600 -0.261 0.000 0.909 121 E CA -0.702 55.479 56.400 -0.365 0.000 0.775 121 E CB 2.384 31.947 29.700 -0.229 0.000 1.270 121 E HN 0.756 nan 8.360 nan 0.000 0.445 122 T N -1.233 113.112 114.554 -0.349 0.000 2.977 122 T HA 0.530 4.881 4.350 0.000 0.000 0.346 122 T C 0.834 175.442 174.700 -0.152 0.000 1.140 122 T CA -0.349 61.607 62.100 -0.240 0.000 1.040 122 T CB 1.198 69.842 68.868 -0.374 0.000 1.046 122 T HN 0.362 nan 8.240 nan 0.000 0.494 123 A N 3.607 126.376 122.820 -0.085 0.000 1.978 123 A HA -0.112 4.208 4.320 0.000 0.000 0.220 123 A C 1.973 179.538 177.584 -0.031 0.000 1.170 123 A CA 1.463 53.466 52.037 -0.056 0.000 0.636 123 A CB -0.491 18.490 19.000 -0.032 0.000 0.810 123 A HN 0.863 nan 8.150 nan 0.000 0.448 124 N N -1.777 116.918 118.700 -0.007 0.000 2.238 124 N HA 0.167 4.907 4.740 0.000 0.000 0.222 124 N C -0.509 175.034 175.510 0.054 0.000 1.133 124 N CA -0.007 53.059 53.050 0.026 0.000 0.854 124 N CB -0.375 38.141 38.487 0.047 0.000 1.041 124 N HN 0.247 nan 8.380 nan 0.000 0.510 125 C N 2.175 121.495 119.300 0.033 0.000 2.607 125 C HA 0.278 4.738 4.460 0.000 0.000 0.350 125 C C -1.051 173.951 174.990 0.019 0.000 1.101 125 C CA -1.043 58.027 59.018 0.087 0.000 1.282 125 C CB 0.218 28.087 27.740 0.215 0.000 1.825 125 C HN 0.546 nan 8.230 nan 0.000 0.460 126 D N 3.815 124.241 120.400 0.044 0.000 2.339 126 D HA 0.054 4.694 4.640 0.000 0.000 0.245 126 D C 1.123 177.448 176.300 0.041 0.000 1.115 126 D CA -0.560 53.442 54.000 0.004 0.000 0.917 126 D CB 1.044 41.854 40.800 0.016 0.000 1.192 126 D HN 0.464 nan 8.370 nan 0.000 0.428 127 L N 1.350 122.560 121.223 -0.022 0.000 2.042 127 L HA -0.222 4.118 4.340 0.000 0.000 0.210 127 L C 1.594 178.566 176.870 0.171 0.000 1.076 127 L CA 1.981 56.833 54.840 0.020 0.000 0.749 127 L CB -0.642 41.381 42.059 -0.060 0.000 0.893 127 L HN 0.390 nan 8.230 nan 0.000 0.432 128 D N -1.254 119.218 120.400 0.119 0.000 2.117 128 D HA -0.160 4.481 4.640 0.000 0.000 0.197 128 D C 2.033 178.430 176.300 0.161 0.000 0.987 128 D CA 1.873 55.956 54.000 0.138 0.000 0.829 128 D CB -0.310 40.539 40.800 0.083 0.000 0.961 128 D HN 0.406 nan 8.370 nan 0.000 0.460 129 T N 0.726 115.376 114.554 0.159 0.000 2.737 129 T HA -0.120 4.231 4.350 0.000 0.000 0.265 129 T C 1.703 176.565 174.700 0.268 0.000 1.038 129 T CA 0.501 62.700 62.100 0.165 0.000 1.144 129 T CB -0.523 68.432 68.868 0.145 0.000 0.866 129 T HN 0.107 nan 8.240 nan 0.000 0.434 130 F N 1.987 122.052 119.950 0.191 0.000 2.087 130 F HA -0.162 4.366 4.527 0.000 0.000 0.299 130 F C 1.837 177.866 175.800 0.382 0.000 1.100 130 F CA 1.396 59.592 58.000 0.327 0.000 1.226 130 F CB -0.479 38.620 39.000 0.164 0.000 0.983 130 F HN 0.063 nan 8.300 nan 0.000 0.479 131 L N -0.245 121.202 121.223 0.373 0.000 2.275 131 L HA -0.158 4.183 4.340 0.000 0.000 0.215 131 L C 2.147 179.218 176.870 0.336 0.000 1.119 131 L CA 1.213 56.232 54.840 0.299 0.000 0.790 131 L CB -0.561 41.706 42.059 0.347 0.000 0.919 131 L HN 0.105 nan 8.230 nan 0.000 0.443 132 K N -0.888 119.668 120.400 0.260 0.000 2.361 132 K HA 0.091 4.411 4.320 0.000 0.000 0.196 132 K C 0.891 177.544 176.600 0.089 0.000 1.039 132 K CA -0.049 56.338 56.287 0.168 0.000 1.001 132 K CB 0.347 32.836 32.500 -0.019 0.000 0.795 132 K HN 0.156 nan 8.250 nan 0.000 0.495 133 S N 0.524 116.245 115.700 0.035 0.000 2.686 133 S HA 0.270 4.740 4.470 0.000 0.000 0.270 133 S C 0.056 174.512 174.600 -0.240 0.000 1.194 133 S CA -0.860 57.244 58.200 -0.161 0.000 0.990 133 S CB 1.401 64.391 63.200 -0.349 0.000 1.029 133 S HN 0.271 nan 8.310 nan 0.000 0.560 134 S N -0.174 115.242 115.700 -0.474 0.000 2.569 134 S HA 0.824 5.294 4.470 0.000 0.000 0.280 134 S C -1.418 172.788 174.600 -0.658 0.000 1.111 134 S CA -0.788 57.203 58.200 -0.348 0.000 0.887 134 S CB 0.731 63.849 63.200 -0.137 0.000 1.095 134 S HN 0.441 nan 8.310 nan 0.000 0.476 135 F N 0.328 120.278 119.950 0.000 0.000 2.578 135 F HA 0.579 5.107 4.527 0.000 0.000 0.311 135 F C -0.415 175.370 175.800 -0.024 0.000 1.094 135 F CA -0.631 57.385 58.000 0.026 0.000 0.923 135 F CB 2.169 41.245 39.000 0.127 0.000 1.230 135 F HN 0.512 nan 8.300 nan 0.000 0.450 136 D N 2.151 122.648 120.400 0.160 0.000 2.433 136 D HA 0.473 5.113 4.640 0.000 0.000 0.236 136 D C -0.601 175.738 176.300 0.066 0.000 1.026 136 D CA -0.403 53.631 54.000 0.057 0.000 0.884 136 D CB 2.567 43.372 40.800 0.009 0.000 1.384 136 D HN 0.299 nan 8.370 nan 0.000 0.477 137 L N 1.078 122.305 121.223 0.006 0.000 2.349 137 L HA 0.276 4.616 4.340 0.000 0.000 0.275 137 L C 0.271 177.146 176.870 0.008 0.000 1.115 137 L CA -0.452 54.390 54.840 0.002 0.000 0.820 137 L CB 0.621 42.655 42.059 -0.043 0.000 1.135 137 L HN 0.160 nan 8.230 nan 0.000 0.445 138 L N 5.109 126.347 121.223 0.025 0.000 2.270 138 L HA 0.297 4.638 4.340 0.000 0.000 0.286 138 L C 0.235 177.114 176.870 0.015 0.000 1.059 138 L CA -0.466 54.386 54.840 0.020 0.000 0.839 138 L CB 1.167 43.246 42.059 0.033 0.000 1.221 138 L HN 0.474 nan 8.230 nan 0.000 0.431 147 R N 0.850 121.333 120.500 -0.029 0.000 2.360 147 R HA 0.539 4.879 4.340 0.000 0.000 0.318 147 R C -0.566 175.708 176.300 -0.044 0.000 0.950 147 R CA -0.600 55.481 56.100 -0.031 0.000 0.837 147 R CB 1.877 32.159 30.300 -0.031 0.000 1.165 147 R HN 0.208 nan 8.270 nan 0.000 0.458 148 L N 3.138 124.330 121.223 -0.052 0.000 2.296 148 L HA 0.509 4.849 4.340 0.000 0.000 0.286 148 L C 0.309 177.137 176.870 -0.071 0.000 1.023 148 L CA -1.130 53.667 54.840 -0.071 0.000 0.812 148 L CB 1.253 43.255 42.059 -0.094 0.000 1.223 148 L HN 0.273 nan 8.230 nan 0.000 0.421 149 R N 2.417 122.874 120.500 -0.072 0.000 2.401 149 R HA 0.236 4.576 4.340 0.000 0.000 0.299 149 R C -0.930 175.307 176.300 -0.106 0.000 1.064 149 R CA -0.222 55.838 56.100 -0.067 0.000 1.000 149 R CB 0.562 30.830 30.300 -0.054 0.000 0.973 149 R HN 0.408 nan 8.270 nan 0.000 0.438 150 V N 6.627 126.472 119.914 -0.114 0.000 2.479 150 V HA -0.008 4.112 4.120 0.000 0.000 0.281 150 V C 1.082 177.054 176.094 -0.204 0.000 1.031 150 V CA -0.047 62.108 62.300 -0.243 0.000 1.038 150 V CB 1.290 32.900 31.823 -0.354 0.000 0.981 150 V HN 0.808 nan 8.190 nan 0.000 0.478 151 Q N 4.111 123.753 119.800 -0.262 0.000 2.123 151 Q HA 0.077 4.417 4.340 0.000 0.000 0.196 151 Q C 0.076 175.988 176.000 -0.147 0.000 0.958 151 Q CA 1.319 57.040 55.803 -0.137 0.000 0.841 151 Q CB 0.201 28.893 28.738 -0.077 0.000 0.915 151 Q HN 0.921 nan 8.270 nan 0.000 0.455 152 Y N -3.956 116.043 120.300 -0.501 0.000 2.702 152 Y HA 0.546 5.096 4.550 0.000 0.000 0.336 152 Y C -1.328 174.215 175.900 -0.596 0.000 1.203 152 Y CA -2.022 55.621 58.100 -0.760 0.000 1.072 152 Y CB 0.179 37.810 38.460 -1.381 0.000 1.327 152 Y HN -0.231 nan 8.280 nan 0.000 0.456 153 F N 1.720 121.673 119.950 0.005 0.000 2.397 153 F HA 0.880 5.408 4.527 0.000 0.000 0.331 153 F C 0.446 176.349 175.800 0.171 0.000 1.090 153 F CA -0.084 57.925 58.000 0.015 0.000 1.065 153 F CB 1.920 40.967 39.000 0.078 0.000 1.184 153 F HN 0.863 nan 8.300 nan 0.000 0.499 154 A N 2.829 125.789 122.820 0.232 0.000 2.606 154 A HA 0.799 5.120 4.320 0.000 0.000 0.293 154 A C -1.467 176.312 177.584 0.325 0.000 1.082 154 A CA -0.610 51.639 52.037 0.354 0.000 0.685 154 A CB 1.246 20.526 19.000 0.467 0.000 1.284 154 A HN 0.673 nan 8.150 nan 0.000 0.408 155 I N 0.969 121.720 120.570 0.302 0.000 2.562 155 I HA 0.476 4.646 4.170 0.000 0.000 0.301 155 I C -0.087 176.142 176.117 0.186 0.000 1.003 155 I CA -0.619 60.831 61.300 0.248 0.000 1.127 155 I CB 2.266 40.390 38.000 0.208 0.000 1.304 155 I HN 0.859 nan 8.210 nan 0.000 0.446 156 K N 6.254 126.683 120.400 0.050 0.000 2.443 156 K HA 0.777 5.097 4.320 0.000 0.000 0.251 156 K C -1.117 175.397 176.600 -0.144 0.000 0.972 156 K CA -0.847 55.370 56.287 -0.116 0.000 0.833 156 K CB 2.605 34.880 32.500 -0.374 0.000 1.317 156 K HN 0.608 nan 8.250 nan 0.000 0.441 157 I N -1.968 118.436 120.570 -0.276 0.000 2.693 157 I HA 0.605 4.776 4.170 0.000 0.000 0.303 157 I C -1.204 174.812 176.117 -0.169 0.000 1.025 157 I CA -0.984 60.170 61.300 -0.243 0.000 1.086 157 I CB 2.123 39.869 38.000 -0.423 0.000 1.268 157 I HN 0.605 nan 8.210 nan 0.000 0.440 158 K N 3.013 123.375 120.400 -0.062 0.000 2.508 158 K HA 0.799 5.119 4.320 0.000 0.000 0.260 158 K C -1.376 175.228 176.600 0.006 0.000 0.949 158 K CA -0.930 55.325 56.287 -0.053 0.000 0.834 158 K CB 2.518 34.979 32.500 -0.065 0.000 1.365 158 K HN 0.838 nan 8.250 nan 0.000 0.437 159 A N 2.002 124.815 122.820 -0.011 0.000 2.324 159 A HA 0.662 4.982 4.320 0.000 0.000 0.330 159 A C -0.995 176.661 177.584 0.120 0.000 1.165 159 A CA -0.566 51.522 52.037 0.085 0.000 0.813 159 A CB 0.803 19.805 19.000 0.003 0.000 1.197 159 A HN 0.609 nan 8.150 nan 0.000 0.484 160 K N 1.089 121.617 120.400 0.214 0.000 2.477 160 K HA 0.275 4.595 4.320 0.000 0.000 0.255 160 K C -1.070 175.704 176.600 0.291 0.000 0.952 160 K CA -1.067 55.314 56.287 0.158 0.000 0.826 160 K CB 1.860 34.337 32.500 -0.038 0.000 1.331 160 K HN 0.724 nan 8.250 nan 0.000 0.437 161 N N 1.873 120.679 118.700 0.177 0.000 2.420 161 N HA -0.047 4.693 4.740 0.000 0.000 0.262 161 N C 0.015 175.538 175.510 0.022 0.000 1.144 161 N CA 0.536 53.597 53.050 0.017 0.000 0.952 161 N CB 1.103 39.568 38.487 -0.037 0.000 1.081 161 N HN 0.579 nan 8.380 nan 0.000 0.480 162 D N 2.258 122.668 120.400 0.016 0.000 2.312 162 D HA -0.068 4.572 4.640 0.000 0.000 0.211 162 D C 0.432 176.749 176.300 0.027 0.000 0.964 162 D CA 0.978 55.014 54.000 0.060 0.000 0.877 162 D CB 0.418 41.253 40.800 0.059 0.000 0.924 162 D HN 0.502 nan 8.370 nan 0.000 0.515 163 D N -0.399 120.000 120.400 -0.003 0.000 2.249 163 D HA -0.060 4.580 4.640 0.000 0.000 0.205 163 D C 0.997 177.296 176.300 -0.002 0.000 0.962 163 D CA 0.917 54.917 54.000 0.001 0.000 0.860 163 D CB 0.092 40.889 40.800 -0.004 0.000 0.955 163 D HN 0.481 nan 8.370 nan 0.000 0.505 164 D N -1.235 119.162 120.400 -0.006 0.000 2.525 164 D HA 0.003 4.643 4.640 0.000 0.000 0.231 164 D C 0.215 176.520 176.300 0.008 0.000 1.216 164 D CA -0.035 53.965 54.000 -0.001 0.000 0.813 164 D CB 0.294 41.089 40.800 -0.010 0.000 1.108 164 D HN -0.174 nan 8.370 nan 0.000 0.524 165 D N -0.556 119.855 120.400 0.017 0.000 3.046 165 D HA -0.161 4.480 4.640 0.000 0.000 0.210 165 D C -0.702 175.600 176.300 0.003 0.000 1.124 165 D CA 1.318 55.326 54.000 0.014 0.000 0.986 165 D CB -1.625 39.186 40.800 0.018 0.000 1.118 165 D HN 0.259 nan 8.370 nan 0.000 0.416 166 T N 1.594 116.157 114.554 0.014 0.000 2.916 166 T HA 0.123 4.473 4.350 0.000 0.000 0.303 166 T C 0.309 175.032 174.700 0.038 0.000 1.025 166 T CA 0.061 62.174 62.100 0.023 0.000 1.142 166 T CB 0.794 69.681 68.868 0.031 0.000 0.947 166 T HN 0.051 nan 8.240 nan 0.000 0.544 167 E N 2.564 122.779 120.200 0.024 0.000 2.331 167 E HA 0.289 4.640 4.350 0.000 0.000 0.272 167 E C -0.235 176.409 176.600 0.074 0.000 1.036 167 E CA -0.517 55.900 56.400 0.028 0.000 0.864 167 E CB 0.875 30.571 29.700 -0.007 0.000 1.035 167 E HN 0.361 nan 8.360 nan 0.000 0.408 168 I N 2.499 123.135 120.570 0.109 0.000 2.433 168 I HA 0.196 4.367 4.170 0.000 0.000 0.292 168 I C 0.006 176.167 176.117 0.073 0.000 1.001 168 I CA -0.977 60.414 61.300 0.151 0.000 1.119 168 I CB 1.364 39.549 38.000 0.308 0.000 1.289 168 I HN 0.346 nan 8.210 nan 0.000 0.438 169 N N 6.012 124.745 118.700 0.053 0.000 2.492 169 N HA 0.348 5.088 4.740 0.000 0.000 0.262 169 N C -0.463 175.024 175.510 -0.040 0.000 1.202 169 N CA -0.002 53.048 53.050 0.001 0.000 0.926 169 N CB 1.252 39.744 38.487 0.008 0.000 1.078 169 N HN 0.439 nan 8.380 nan 0.000 0.454 170 L N 1.065 122.228 121.223 -0.100 0.000 2.330 170 L HA 0.621 4.962 4.340 0.000 0.000 0.271 170 L C 0.041 176.817 176.870 -0.158 0.000 1.013 170 L CA -0.977 53.764 54.840 -0.166 0.000 0.816 170 L CB 1.962 43.895 42.059 -0.210 0.000 1.287 170 L HN 0.118 nan 8.230 nan 0.000 0.435 171 V N 1.914 121.715 119.914 -0.188 0.000 2.962 171 V HA 0.510 4.630 4.120 0.000 0.000 0.313 171 V C -1.097 174.768 176.094 -0.380 0.000 1.099 171 V CA -0.242 61.905 62.300 -0.255 0.000 0.971 171 V CB 2.436 34.151 31.823 -0.180 0.000 1.028 171 V HN 0.842 nan 8.190 nan 0.000 0.430 172 Q N 2.325 121.726 119.800 -0.664 0.000 2.413 172 Q HA 0.592 4.932 4.340 0.000 0.000 0.276 172 Q C -1.761 173.627 176.000 -1.021 0.000 1.099 172 Q CA -0.751 54.545 55.803 -0.846 0.000 0.814 172 Q CB 2.701 30.740 28.738 -1.165 0.000 1.379 172 Q HN 0.887 nan 8.270 nan 0.000 0.436 173 H N -0.839 117.905 119.070 -0.544 0.000 2.737 173 H HA 0.386 4.942 4.556 0.000 0.000 0.358 173 H C -0.161 175.144 175.328 -0.039 0.000 1.187 173 H CA -0.454 55.462 56.048 -0.221 0.000 1.221 173 H CB 1.598 31.339 29.762 -0.035 0.000 1.799 173 H HN 0.675 nan 8.280 nan 0.000 0.568 174 T N -1.706 113.025 114.554 0.295 0.000 2.788 174 T HA 0.367 4.717 4.350 0.000 0.000 0.280 174 T C 1.568 176.350 174.700 0.136 0.000 0.984 174 T CA -0.250 61.974 62.100 0.206 0.000 0.972 174 T CB 0.923 69.898 68.868 0.179 0.000 1.039 174 T HN 0.668 nan 8.240 nan 0.000 0.530 175 A N 0.849 123.722 122.820 0.089 0.000 2.032 175 A HA -0.103 4.217 4.320 0.000 0.000 0.221 175 A C 2.195 179.844 177.584 0.109 0.000 1.165 175 A CA 1.261 53.355 52.037 0.094 0.000 0.645 175 A CB -0.748 18.291 19.000 0.065 0.000 0.807 175 A HN 0.745 nan 8.150 nan 0.000 0.453 176 K N -1.146 119.316 120.400 0.103 0.000 2.439 176 K HA 0.006 4.326 4.320 0.000 0.000 0.197 176 K C 1.153 177.816 176.600 0.106 0.000 1.041 176 K CA 0.688 57.029 56.287 0.090 0.000 0.970 176 K CB -0.398 32.148 32.500 0.077 0.000 0.773 176 K HN 0.648 nan 8.250 nan 0.000 0.479 177 R N 0.484 121.077 120.500 0.156 0.000 3.883 177 R HA -0.289 4.052 4.340 0.000 0.000 0.407 177 R C 0.613 177.025 176.300 0.187 0.000 0.242 177 R CA 2.331 58.512 56.100 0.134 0.000 1.306 177 R CB -1.368 28.934 30.300 0.002 0.000 0.973 177 R HN 0.118 nan 8.270 nan 0.000 0.574 178 D N 0.494 120.941 120.400 0.079 0.000 2.263 178 D HA -0.050 4.591 4.640 0.000 0.000 0.208 178 D C 0.929 177.283 176.300 0.090 0.000 0.971 178 D CA 1.442 55.499 54.000 0.096 0.000 0.867 178 D CB -0.047 40.777 40.800 0.039 0.000 0.929 178 D HN 0.348 nan 8.370 nan 0.000 0.492 179 K N -0.093 120.353 120.400 0.078 0.000 2.437 179 K HA 0.309 4.629 4.320 0.000 0.000 0.198 179 K C 0.850 177.494 176.600 0.074 0.000 1.024 179 K CA -0.197 56.127 56.287 0.063 0.000 1.148 179 K CB 1.157 33.684 32.500 0.045 0.000 0.860 179 K HN -0.001 nan 8.250 nan 0.000 0.515 180 G N 1.704 110.569 108.800 0.107 0.000 2.866 180 G HA2 0.392 4.352 3.960 0.000 0.000 0.289 180 G HA3 0.392 4.352 3.960 0.000 0.000 0.289 180 G C -2.970 172.007 174.900 0.128 0.000 1.396 180 G CA -1.121 44.044 45.100 0.109 0.000 0.848 180 G HN -0.189 nan 8.290 nan 0.000 0.515 181 P HA 0.275 nan 4.420 nan 0.000 0.276 181 P C -1.024 176.362 177.300 0.143 0.000 1.244 181 P CA -0.130 63.043 63.100 0.122 0.000 0.801 181 P CB 1.325 33.087 31.700 0.104 0.000 1.006 182 Q N 0.740 120.562 119.800 0.036 0.000 2.274 182 Q HA 0.632 4.972 4.340 0.000 0.000 0.260 182 Q C -0.649 175.383 176.000 0.054 0.000 0.974 182 Q CA -0.526 55.167 55.803 -0.184 0.000 0.876 182 Q CB 1.514 30.058 28.738 -0.323 0.000 1.297 182 Q HN 0.491 nan 8.270 nan 0.000 0.446 183 F N -1.826 118.016 119.950 -0.180 0.000 2.662 183 F HA 0.722 5.249 4.527 0.000 0.000 0.312 183 F C -0.766 174.975 175.800 -0.099 0.000 1.113 183 F CA -1.457 56.478 58.000 -0.107 0.000 0.951 183 F CB 0.547 39.501 39.000 -0.076 0.000 1.344 183 F HN 0.493 nan 8.300 nan 0.000 0.462 184 C N -0.090 119.254 119.300 0.073 0.000 2.382 184 C HA 0.676 5.136 4.460 0.000 0.000 0.363 184 C C -2.359 172.683 174.990 0.087 0.000 1.213 184 C CA -1.897 57.108 59.018 -0.022 0.000 2.363 184 C CB 0.396 28.124 27.740 -0.021 0.000 2.397 184 C HN 0.585 nan 8.230 nan 0.000 0.573 185 P HA 0.137 nan 4.420 nan 0.000 0.264 185 P C 0.046 177.435 177.300 0.149 0.000 1.183 185 P CA 0.759 63.933 63.100 0.123 0.000 0.763 185 P CB 0.414 32.039 31.700 -0.124 0.000 0.807 186 S N 1.445 117.309 115.700 0.272 0.000 2.690 186 S HA 0.478 4.948 4.470 0.000 0.000 0.291 186 S C -0.126 174.578 174.600 0.173 0.000 1.138 186 S CA -0.877 57.420 58.200 0.162 0.000 1.013 186 S CB 0.723 63.999 63.200 0.126 0.000 1.053 186 S HN 0.127 nan 8.310 nan 0.000 0.539 187 V N 0.831 120.783 119.914 0.063 0.000 2.637 187 V HA 0.228 4.348 4.120 0.000 0.000 0.296 187 V C 0.298 176.478 176.094 0.143 0.000 1.046 187 V CA -0.522 61.806 62.300 0.046 0.000 1.066 187 V CB 0.605 32.395 31.823 -0.055 0.000 0.968 187 V HN 1.057 nan 8.190 nan 0.000 0.483 188 C N 8.655 128.073 119.300 0.196 0.000 2.291 188 C HA 0.555 5.015 4.460 0.000 0.000 0.322 188 C C -2.506 172.632 174.990 0.246 0.000 1.205 188 C CA -2.258 56.863 59.018 0.171 0.000 1.495 188 C CB 0.671 28.477 27.740 0.109 0.000 2.127 188 C HN 0.750 nan 8.230 nan 0.000 0.452 189 P HA 0.265 nan 4.420 nan 0.000 0.265 189 P C -0.763 176.776 177.300 0.398 0.000 1.193 189 P CA 0.490 63.818 63.100 0.380 0.000 0.765 189 P CB 0.303 32.113 31.700 0.184 0.000 0.823 190 L N 1.511 123.071 121.223 0.561 0.000 2.424 190 L HA 0.845 5.185 4.340 0.000 0.000 0.258 190 L C -0.818 176.409 176.870 0.595 0.000 0.995 190 L CA -1.457 53.659 54.840 0.459 0.000 0.821 190 L CB 2.195 44.470 42.059 0.361 0.000 1.383 190 L HN 0.173 nan 8.230 nan 0.000 0.410 191 V N -1.274 118.782 119.914 0.237 0.000 2.732 191 V HA 0.734 4.855 4.120 0.000 0.000 0.310 191 V C -2.518 173.395 176.094 -0.301 0.000 1.053 191 V CA -2.278 60.076 62.300 0.089 0.000 0.957 191 V CB 0.926 32.720 31.823 -0.048 0.000 1.018 191 V HN 0.738 nan 8.190 nan 0.000 0.452 192 P HA 0.325 nan 4.420 nan 0.000 0.268 192 P C -0.392 176.563 177.300 -0.575 0.000 1.205 192 P CA 0.482 62.901 63.100 -1.135 0.000 0.771 192 P CB 0.913 31.796 31.700 -1.360 0.000 0.858 193 S N 2.379 117.803 115.700 -0.460 0.000 2.552 193 S HA 0.557 5.027 4.470 0.000 0.000 0.272 193 S C -3.121 171.342 174.600 -0.228 0.000 1.150 193 S CA -1.474 56.555 58.200 -0.285 0.000 0.849 193 S CB 1.040 64.105 63.200 -0.225 0.000 1.113 193 S HN 0.081 nan 8.310 nan 0.000 0.458 194 P HA 0.239 nan 4.420 nan 0.000 0.271 194 P C -0.727 176.502 177.300 -0.119 0.000 1.218 194 P CA -0.492 62.527 63.100 -0.135 0.000 0.780 194 P CB 0.217 31.849 31.700 -0.113 0.000 0.901 195 L N 5.314 126.486 121.223 -0.085 0.000 2.361 195 L HA 0.321 4.661 4.340 0.000 0.000 0.278 195 L C -2.117 174.721 176.870 -0.053 0.000 1.113 195 L CA -1.734 53.071 54.840 -0.058 0.000 0.849 195 L CB -0.641 41.400 42.059 -0.030 0.000 1.155 195 L HN 0.274 nan 8.230 nan 0.000 0.452 196 P HA 0.078 nan 4.420 nan 0.000 0.267 196 P C -0.926 176.375 177.300 0.001 0.000 1.200 196 P CA -0.155 62.908 63.100 -0.062 0.000 0.772 196 P CB 0.318 31.955 31.700 -0.105 0.000 0.855 197 K N 1.045 121.450 120.400 0.008 0.000 2.440 197 K HA -0.072 4.248 4.320 0.000 0.000 0.270 197 K C 1.314 177.959 176.600 0.074 0.000 0.980 197 K CA 0.114 56.431 56.287 0.049 0.000 0.953 197 K CB -0.029 32.496 32.500 0.041 0.000 0.925 197 K HN 0.522 nan 8.250 nan 0.000 0.497 198 H N 1.559 120.641 119.070 0.020 0.000 2.321 198 H HA -0.254 4.302 4.556 0.000 0.000 0.295 198 H C 2.066 177.370 175.328 -0.039 0.000 1.102 198 H CA 2.391 58.449 56.048 0.016 0.000 1.266 198 H CB 0.151 29.938 29.762 0.042 0.000 1.363 198 H HN 0.648 nan 8.280 nan 0.000 0.492 199 Q N -0.368 119.396 119.800 -0.061 0.000 2.135 199 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 199 Q C 2.199 178.109 176.000 -0.150 0.000 0.981 199 Q CA 2.331 58.051 55.803 -0.138 0.000 0.856 199 Q CB -0.422 28.308 28.738 -0.013 0.000 0.902 199 Q HN 0.542 nan 8.270 nan 0.000 0.425 200 T N 0.830 115.347 114.554 -0.061 0.000 2.777 200 T HA -0.068 4.282 4.350 0.000 0.000 0.266 200 T C 1.543 176.204 174.700 -0.064 0.000 1.040 200 T CA 1.149 63.250 62.100 0.002 0.000 1.141 200 T CB -0.114 68.787 68.868 0.055 0.000 0.868 200 T HN 0.208 nan 8.240 nan 0.000 0.444 201 I N 1.562 122.078 120.570 -0.089 0.000 2.179 201 I HA -0.109 4.061 4.170 0.000 0.000 0.242 201 I C 2.511 178.443 176.117 -0.308 0.000 1.088 201 I CA 1.325 62.562 61.300 -0.106 0.000 1.357 201 I CB -1.117 36.851 38.000 -0.054 0.000 1.051 201 I HN 0.240 nan 8.210 nan 0.000 0.409 202 R N 0.690 120.840 120.500 -0.584 0.000 2.094 202 R HA -0.218 4.122 4.340 0.000 0.000 0.239 202 R C 2.147 178.158 176.300 -0.482 0.000 1.137 202 R CA 1.785 57.326 56.100 -0.931 0.000 0.943 202 R CB -0.371 29.346 30.300 -0.971 0.000 0.850 202 R HN 0.495 nan 8.270 nan 0.000 0.433 203 E N -0.224 119.782 120.200 -0.324 0.000 2.204 203 E HA -0.116 4.234 4.350 0.000 0.000 0.194 203 E C 1.453 177.858 176.600 -0.325 0.000 0.989 203 E CA 1.007 57.281 56.400 -0.210 0.000 0.824 203 E CB 0.069 29.733 29.700 -0.061 0.000 0.756 203 E HN 0.351 nan 8.360 nan 0.000 0.477 204 A N 0.216 122.770 122.820 -0.442 0.000 2.275 204 A HA 0.117 4.437 4.320 0.000 0.000 0.212 204 A C 1.885 179.295 177.584 -0.290 0.000 1.201 204 A CA 0.015 51.743 52.037 -0.516 0.000 0.843 204 A CB 0.204 18.868 19.000 -0.560 0.000 0.873 204 A HN 0.006 nan 8.150 nan 0.000 0.492 205 S N 0.763 116.363 115.700 -0.166 0.000 2.428 205 S HA -0.010 4.461 4.470 0.000 0.000 0.230 205 S C 0.784 175.376 174.600 -0.014 0.000 1.014 205 S CA 0.767 58.941 58.200 -0.042 0.000 0.957 205 S CB -0.063 63.230 63.200 0.156 0.000 0.784 205 S HN 0.642 nan 8.310 nan 0.000 0.499 206 N N 1.248 119.941 118.700 -0.011 0.000 2.646 206 N HA 0.220 4.960 4.740 0.000 0.000 0.296 206 N C -1.410 174.102 175.510 0.005 0.000 1.886 206 N CA 0.045 53.103 53.050 0.012 0.000 0.855 206 N CB 1.480 39.999 38.487 0.053 0.000 1.336 206 N HN 0.007 nan 8.380 nan 0.000 0.496 207 V N 0.901 120.804 119.914 -0.019 0.000 2.465 207 V HA 0.540 4.660 4.120 0.000 0.000 0.279 207 V C 1.370 177.477 176.094 0.022 0.000 1.045 207 V CA 0.048 62.355 62.300 0.011 0.000 0.938 207 V CB 1.375 33.208 31.823 0.017 0.000 0.986 207 V HN 0.515 nan 8.190 nan 0.000 0.467 208 R N 3.544 124.064 120.500 0.034 0.000 2.320 208 R HA 0.220 4.560 4.340 0.000 0.000 0.193 208 R C 1.017 177.340 176.300 0.037 0.000 0.885 208 R CA 0.476 56.595 56.100 0.030 0.000 1.085 208 R CB -0.663 29.652 30.300 0.025 0.000 1.253 208 R HN 0.704 nan 8.270 nan 0.000 0.636 209 N N 1.530 120.257 118.700 0.045 0.000 2.294 209 N HA -0.039 4.701 4.740 0.000 0.000 0.263 209 N C 0.778 176.320 175.510 0.052 0.000 1.281 209 N CA 0.208 53.285 53.050 0.045 0.000 0.846 209 N CB 0.445 38.962 38.487 0.050 0.000 1.061 209 N HN 0.405 nan 8.380 nan 0.000 0.478 210 I N 2.750 123.343 120.570 0.038 0.000 2.286 210 I HA -0.277 3.893 4.170 0.000 0.000 0.248 210 I C 2.105 178.248 176.117 0.044 0.000 1.115 210 I CA 1.088 62.410 61.300 0.036 0.000 1.392 210 I CB -0.330 37.681 38.000 0.020 0.000 1.065 210 I HN 0.577 nan 8.210 nan 0.000 0.418 211 T N 0.353 114.930 114.554 0.038 0.000 2.746 211 T HA -0.229 4.121 4.350 0.000 0.000 0.267 211 T C 1.965 176.693 174.700 0.048 0.000 1.039 211 T CA 1.386 63.505 62.100 0.032 0.000 1.142 211 T CB -0.156 68.725 68.868 0.022 0.000 0.866 211 T HN 0.295 nan 8.240 nan 0.000 0.444 212 K N 0.332 120.779 120.400 0.079 0.000 2.097 212 K HA 0.000 4.320 4.320 0.000 0.000 0.205 212 K C 2.353 179.083 176.600 0.217 0.000 1.050 212 K CA 0.823 57.191 56.287 0.136 0.000 0.938 212 K CB -0.097 32.510 32.500 0.179 0.000 0.718 212 K HN 0.176 nan 8.250 nan 0.000 0.442 213 M N 1.128 120.834 119.600 0.177 0.000 2.108 213 M HA -0.191 4.289 4.480 0.000 0.000 0.261 213 M C 1.831 178.247 176.300 0.193 0.000 1.066 213 M CA 1.692 57.112 55.300 0.200 0.000 1.107 213 M CB -0.617 32.055 32.600 0.121 0.000 1.356 213 M HN 0.114 nan 8.290 nan 0.000 0.406 214 K N 0.464 120.932 120.400 0.113 0.000 2.097 214 K HA -0.175 4.145 4.320 0.000 0.000 0.206 214 K C 1.955 178.592 176.600 0.062 0.000 1.049 214 K CA 1.385 57.722 56.287 0.083 0.000 0.933 214 K CB -0.262 32.261 32.500 0.038 0.000 0.717 214 K HN 0.420 nan 8.250 nan 0.000 0.442 215 K N 0.077 120.478 120.400 0.002 0.000 2.211 215 K HA -0.150 4.170 4.320 0.000 0.000 0.203 215 K C 1.161 177.633 176.600 -0.215 0.000 1.050 215 K CA 1.412 57.614 56.287 -0.141 0.000 0.945 215 K CB -0.067 32.280 32.500 -0.254 0.000 0.732 215 K HN 0.178 nan 8.250 nan 0.000 0.451 216 Y N 1.017 121.398 120.300 0.135 0.000 2.462 216 Y HA 0.037 4.587 4.550 0.000 0.000 0.261 216 Y C 1.625 177.689 175.900 0.273 0.000 1.146 216 Y CA 0.237 58.458 58.100 0.203 0.000 1.283 216 Y CB 0.216 38.880 38.460 0.339 0.000 1.090 216 Y HN 0.251 nan 8.280 nan 0.000 0.526 217 D N 0.254 120.873 120.400 0.364 0.000 2.116 217 D HA -0.224 4.416 4.640 0.000 0.000 0.193 217 D C 2.218 178.720 176.300 0.337 0.000 0.998 217 D CA 2.067 56.320 54.000 0.423 0.000 0.836 217 D CB -0.006 40.991 40.800 0.328 0.000 0.951 217 D HN 0.238 nan 8.370 nan 0.000 0.449 218 S N -1.802 114.004 115.700 0.177 0.000 2.481 218 S HA -0.088 4.382 4.470 0.000 0.000 0.231 218 S C 1.929 176.511 174.600 -0.030 0.000 0.996 218 S CA 1.195 59.446 58.200 0.084 0.000 0.942 218 S CB -0.453 62.775 63.200 0.045 0.000 0.768 218 S HN 0.204 nan 8.310 nan 0.000 0.520 219 T N 1.071 115.565 114.554 -0.100 0.000 2.857 219 T HA 0.187 4.537 4.350 0.000 0.000 0.266 219 T C 0.851 175.217 174.700 -0.557 0.000 1.048 219 T CA 1.123 62.989 62.100 -0.389 0.000 1.139 219 T CB -0.343 68.179 68.868 -0.578 0.000 0.874 219 T HN 0.581 nan 8.240 nan 0.000 0.455 220 F N -1.092 118.789 119.950 -0.115 0.000 2.717 220 F HA 0.371 4.898 4.527 0.000 0.000 0.297 220 F C -0.003 175.348 175.800 -0.747 0.000 1.113 220 F CA -0.611 57.133 58.000 -0.427 0.000 1.319 220 F CB 0.541 39.219 39.000 -0.536 0.000 1.097 220 F HN 0.067 nan 8.300 nan 0.000 0.595 221 Y N -0.035 120.286 120.300 0.035 0.000 2.524 221 Y HA 0.556 5.106 4.550 0.000 0.000 0.347 221 Y C -0.966 174.787 175.900 -0.246 0.000 1.005 221 Y CA -1.595 56.412 58.100 -0.155 0.000 1.025 221 Y CB 1.868 40.148 38.460 -0.299 0.000 1.275 221 Y HN -0.329 nan 8.280 nan 0.000 0.460 222 L N 3.580 124.713 121.223 -0.150 0.000 2.313 222 L HA 0.497 4.838 4.340 0.000 0.000 0.283 222 L C -1.141 175.539 176.870 -0.318 0.000 1.013 222 L CA -0.524 54.209 54.840 -0.178 0.000 0.816 222 L CB 0.605 42.578 42.059 -0.143 0.000 1.236 222 L HN 0.582 nan 8.230 nan 0.000 0.419 223 H N 5.334 124.396 119.070 -0.013 0.000 2.724 223 H HA 0.252 4.808 4.556 0.000 0.000 0.278 223 H C 0.702 175.924 175.328 -0.177 0.000 1.159 223 H CA -0.144 55.810 56.048 -0.156 0.000 1.254 223 H CB 1.104 30.689 29.762 -0.296 0.000 1.412 223 H HN 0.713 nan 8.280 nan 0.000 0.488 224 R N 2.578 123.006 120.500 -0.120 0.000 2.127 224 R HA -0.127 4.213 4.340 0.000 0.000 0.238 224 R C 1.015 177.331 176.300 0.026 0.000 1.134 224 R CA 1.699 57.694 56.100 -0.174 0.000 0.975 224 R CB 0.177 30.243 30.300 -0.389 0.000 0.865 224 R HN 0.578 nan 8.270 nan 0.000 0.447 225 D N -1.022 119.381 120.400 0.006 0.000 2.384 225 D HA -0.187 4.454 4.640 0.000 0.000 0.222 225 D C 0.642 177.022 176.300 0.133 0.000 0.976 225 D CA 1.199 55.271 54.000 0.120 0.000 0.915 225 D CB -0.447 40.346 40.800 -0.011 0.000 0.896 225 D HN 0.592 nan 8.370 nan 0.000 0.523 226 H N -0.308 118.853 119.070 0.152 0.000 2.586 226 H HA 0.190 4.746 4.556 0.000 0.000 0.273 226 H C 0.917 176.325 175.328 0.133 0.000 0.997 226 H CA -0.380 55.730 56.048 0.104 0.000 1.177 226 H CB 1.030 30.849 29.762 0.094 0.000 1.471 226 H HN 0.059 nan 8.280 nan 0.000 0.538 227 V N -0.314 119.784 119.914 0.306 0.000 3.133 227 V HA 0.105 4.226 4.120 0.000 0.000 0.305 227 V C 0.600 176.913 176.094 0.365 0.000 1.084 227 V CA -1.098 61.394 62.300 0.321 0.000 1.089 227 V CB 1.214 33.209 31.823 0.287 0.000 1.073 227 V HN 0.186 nan 8.190 nan 0.000 0.477 228 N N 1.823 120.740 118.700 0.361 0.000 2.399 228 N HA 0.154 4.894 4.740 0.000 0.000 0.259 228 N C 0.324 176.141 175.510 0.512 0.000 1.160 228 N CA -0.052 53.188 53.050 0.317 0.000 0.946 228 N CB -0.028 38.591 38.487 0.219 0.000 1.156 228 N HN 0.764 nan 8.380 nan 0.000 0.489 229 Y N 1.943 122.367 120.300 0.208 0.000 2.315 229 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 229 Y C 1.679 177.652 175.900 0.121 0.000 1.154 229 Y CA 0.844 59.026 58.100 0.137 0.000 1.229 229 Y CB -0.180 38.279 38.460 -0.002 0.000 0.980 229 Y HN 0.637 nan 8.280 nan 0.000 0.540 230 E N -0.072 120.285 120.200 0.263 0.000 2.268 230 E HA -0.178 4.172 4.350 0.000 0.000 0.195 230 E C 1.485 178.148 176.600 0.106 0.000 0.995 230 E CA 0.821 57.304 56.400 0.139 0.000 0.836 230 E CB -0.141 29.615 29.700 0.092 0.000 0.763 230 E HN 0.608 nan 8.360 nan 0.000 0.491 231 E N -0.409 119.880 120.200 0.148 0.000 2.482 231 E HA -0.044 4.306 4.350 0.000 0.000 0.196 231 E C -0.511 175.947 176.600 -0.237 0.000 1.047 231 E CA 0.341 56.710 56.400 -0.052 0.000 0.869 231 E CB 0.250 29.874 29.700 -0.128 0.000 0.836 231 E HN 0.202 nan 8.360 nan 0.000 0.520 232 Y N -0.268 120.047 120.300 0.025 0.000 2.409 232 Y HA 0.457 5.007 4.550 0.000 0.000 0.343 232 Y C 0.789 176.640 175.900 -0.082 0.000 0.973 232 Y CA -1.023 57.078 58.100 0.002 0.000 1.064 232 Y CB 1.765 40.242 38.460 0.029 0.000 1.207 232 Y HN -0.182 nan 8.280 nan 0.000 0.452 233 G N 0.836 109.689 108.800 0.088 0.000 2.476 233 G HA2 0.315 4.275 3.960 0.000 0.000 0.269 233 G HA3 0.315 4.275 3.960 0.000 0.000 0.269 233 G C 0.694 175.601 174.900 0.011 0.000 1.195 233 G CA -0.543 44.574 45.100 0.028 0.000 0.843 233 G HN 0.633 nan 8.290 nan 0.000 0.545 234 V N 1.119 121.016 119.914 -0.029 0.000 2.469 234 V HA -0.157 3.963 4.120 0.000 0.000 0.251 234 V C 2.393 178.505 176.094 0.029 0.000 1.064 234 V CA 2.363 64.640 62.300 -0.039 0.000 1.066 234 V CB -0.327 31.477 31.823 -0.031 0.000 0.667 234 V HN 0.911 nan 8.190 nan 0.000 0.461 235 D N -0.155 120.272 120.400 0.045 0.000 2.340 235 D HA -0.020 4.620 4.640 0.000 0.000 0.220 235 D C 1.050 177.407 176.300 0.095 0.000 1.039 235 D CA 0.590 54.624 54.000 0.057 0.000 0.866 235 D CB -0.134 40.687 40.800 0.035 0.000 0.913 235 D HN 0.555 nan 8.370 nan 0.000 0.523 236 S N 0.208 116.001 115.700 0.155 0.000 2.572 236 S HA 0.043 4.513 4.470 0.000 0.000 0.279 236 S C 1.301 176.043 174.600 0.237 0.000 1.341 236 S CA -0.810 57.520 58.200 0.216 0.000 1.043 236 S CB 1.638 65.067 63.200 0.380 0.000 0.887 236 S HN 0.118 nan 8.310 nan 0.000 0.516 237 L N 2.443 123.793 121.223 0.212 0.000 2.042 237 L HA -0.063 4.277 4.340 0.000 0.000 0.210 237 L C 2.149 179.212 176.870 0.322 0.000 1.076 237 L CA 1.763 56.757 54.840 0.256 0.000 0.749 237 L CB -1.003 41.208 42.059 0.252 0.000 0.893 237 L HN 0.839 nan 8.230 nan 0.000 0.432 238 L N -1.019 120.336 121.223 0.220 0.000 2.079 238 L HA -0.197 4.143 4.340 0.000 0.000 0.210 238 L C 1.884 178.624 176.870 -0.217 0.000 1.081 238 L CA 1.890 56.701 54.840 -0.048 0.000 0.752 238 L CB -0.777 41.121 42.059 -0.269 0.000 0.896 238 L HN 0.261 nan 8.230 nan 0.000 0.433 239 F N -0.917 119.043 119.950 0.016 0.000 2.797 239 F HA 0.070 4.597 4.527 0.000 0.000 0.302 239 F C 2.140 177.958 175.800 0.031 0.000 1.130 239 F CA 0.624 58.600 58.000 -0.039 0.000 1.387 239 F CB -0.418 38.509 39.000 -0.121 0.000 1.107 239 F HN 0.264 nan 8.300 nan 0.000 0.577 240 S N -2.465 113.347 115.700 0.188 0.000 2.540 240 S HA 0.111 4.581 4.470 0.000 0.000 0.218 240 S C 0.226 174.881 174.600 0.091 0.000 0.977 240 S CA -0.342 57.939 58.200 0.136 0.000 0.918 240 S CB -0.730 62.538 63.200 0.114 0.000 0.806 240 S HN 0.122 nan 8.310 nan 0.000 0.496 241 Y N 3.635 123.913 120.300 -0.037 0.000 2.578 241 Y HA 0.199 4.750 4.550 0.000 0.000 0.339 241 Y C -0.906 174.838 175.900 -0.261 0.000 1.231 241 Y CA -1.346 56.635 58.100 -0.197 0.000 1.461 241 Y CB 0.264 38.614 38.460 -0.184 0.000 1.323 241 Y HN 0.103 nan 8.280 nan 0.000 0.590 242 P HA -0.072 nan 4.420 nan 0.000 0.220 242 P C -0.390 176.845 177.300 -0.109 0.000 1.152 242 P CA 1.388 64.352 63.100 -0.227 0.000 0.812 242 P CB 0.765 32.260 31.700 -0.342 0.000 0.792 243 E N -0.663 119.482 120.200 -0.092 0.000 2.369 243 E HA 0.147 4.497 4.350 0.000 0.000 0.270 243 E C 0.178 176.740 176.600 -0.063 0.000 0.909 243 E CA -0.634 55.732 56.400 -0.057 0.000 0.775 243 E CB 1.181 30.854 29.700 -0.046 0.000 1.270 243 E HN -0.201 nan 8.360 nan 0.000 0.445 244 D N 0.376 120.742 120.400 -0.056 0.000 2.144 244 D HA -0.092 4.549 4.640 0.000 0.000 0.200 244 D C 0.644 176.901 176.300 -0.073 0.000 0.978 244 D CA 1.136 55.090 54.000 -0.077 0.000 0.833 244 D CB 0.141 40.918 40.800 -0.039 0.000 0.961 244 D HN 0.142 nan 8.370 nan 0.000 0.470 245 S N 0.181 115.863 115.700 -0.031 0.000 2.416 245 S HA 0.363 4.833 4.470 0.000 0.000 0.287 245 S C -0.184 174.407 174.600 -0.015 0.000 1.139 245 S CA -0.507 57.675 58.200 -0.030 0.000 1.058 245 S CB -0.258 62.939 63.200 -0.005 0.000 0.967 245 S HN -0.009 nan 8.310 nan 0.000 0.495 246 I N 4.907 125.444 120.570 -0.055 0.000 2.389 246 I HA 0.293 4.463 4.170 0.000 0.000 0.288 246 I C 0.224 176.342 176.117 0.001 0.000 0.999 246 I CA -0.673 60.603 61.300 -0.039 0.000 1.129 246 I CB 1.834 39.714 38.000 -0.200 0.000 1.288 246 I HN 0.508 nan 8.210 nan 0.000 0.444 247 Q N 5.108 124.930 119.800 0.037 0.000 2.352 247 Q HA 0.168 4.508 4.340 0.000 0.000 0.260 247 Q C 0.406 176.366 176.000 -0.066 0.000 0.976 247 Q CA 0.034 55.796 55.803 -0.068 0.000 0.881 247 Q CB 1.532 30.231 28.738 -0.065 0.000 1.235 247 Q HN 0.507 nan 8.270 nan 0.000 0.419 248 K N 0.483 120.803 120.400 -0.133 0.000 2.356 248 K HA 0.136 4.456 4.320 0.000 0.000 0.195 248 K C -0.301 176.253 176.600 -0.077 0.000 1.037 248 K CA 0.310 56.529 56.287 -0.113 0.000 1.014 248 K CB 0.822 33.225 32.500 -0.161 0.000 0.815 248 K HN 0.257 nan 8.250 nan 0.000 0.507 249 V N 1.023 120.907 119.914 -0.051 0.000 2.686 249 V HA 0.380 4.500 4.120 0.000 0.000 0.306 249 V C -1.014 175.073 176.094 -0.012 0.000 1.065 249 V CA -1.334 60.971 62.300 0.010 0.000 0.894 249 V CB 1.649 33.535 31.823 0.106 0.000 1.004 249 V HN 0.070 nan 8.190 nan 0.000 0.424 250 A N 5.193 128.013 122.820 -0.000 0.000 2.302 250 A HA 0.695 5.015 4.320 0.000 0.000 0.295 250 A C 0.150 177.635 177.584 -0.166 0.000 1.235 250 A CA -0.282 51.691 52.037 -0.106 0.000 0.876 250 A CB 0.090 19.114 19.000 0.040 0.000 1.133 250 A HN 0.785 nan 8.150 nan 0.000 0.533 251 R N 2.326 122.625 120.500 -0.334 0.000 2.388 251 R HA 0.335 4.675 4.340 0.000 0.000 0.314 251 R C -1.801 174.288 176.300 -0.351 0.000 0.959 251 R CA -0.214 55.755 56.100 -0.218 0.000 0.851 251 R CB 1.253 31.432 30.300 -0.202 0.000 1.168 251 R HN 0.768 nan 8.270 nan 0.000 0.472 252 Y N 1.914 122.219 120.300 0.009 0.000 2.491 252 Y HA 0.251 4.801 4.550 0.000 0.000 0.334 252 Y C 0.306 176.163 175.900 -0.071 0.000 0.969 252 Y CA -0.493 57.591 58.100 -0.026 0.000 1.241 252 Y CB 1.084 39.537 38.460 -0.012 0.000 1.105 252 Y HN 0.344 nan 8.280 nan 0.000 0.503 253 E N 2.245 122.433 120.200 -0.021 0.000 2.235 253 E HA 0.554 4.904 4.350 0.000 0.000 0.265 253 E C -0.332 176.095 176.600 -0.289 0.000 0.940 253 E CA -1.196 55.142 56.400 -0.104 0.000 0.819 253 E CB 1.321 30.974 29.700 -0.080 0.000 1.206 253 E HN 0.481 nan 8.360 nan 0.000 0.409 254 R N -0.857 119.348 120.500 -0.491 0.000 3.531 254 R HA -0.143 4.197 4.340 0.000 0.000 0.280 254 R C -0.733 175.162 176.300 -0.675 0.000 1.130 254 R CA 0.042 55.490 56.100 -1.086 0.000 0.757 254 R CB -2.390 27.229 30.300 -1.135 0.000 1.218 254 R HN 0.191 nan 8.270 nan 0.000 0.454 255 V N 0.713 120.266 119.914 -0.602 0.000 2.567 255 V HA 0.305 4.425 4.120 0.000 0.000 0.289 255 V C 0.628 176.349 176.094 -0.622 0.000 1.049 255 V CA -0.225 61.618 62.300 -0.761 0.000 0.969 255 V CB 1.811 32.831 31.823 -1.338 0.000 0.995 255 V HN 0.211 nan 8.190 nan 0.000 0.471 256 Q N 1.567 121.194 119.800 -0.289 0.000 2.421 256 Q HA 0.551 4.891 4.340 0.000 0.000 0.280 256 Q C -1.417 174.619 176.000 0.060 0.000 1.085 256 Q CA -0.792 55.049 55.803 0.063 0.000 0.807 256 Q CB 2.744 31.583 28.738 0.168 0.000 1.405 256 Q HN 0.607 nan 8.270 nan 0.000 0.419 257 F N 1.236 121.293 119.950 0.177 0.000 2.506 257 F HA 0.226 4.753 4.527 0.000 0.000 0.351 257 F C 0.984 176.796 175.800 0.018 0.000 1.136 257 F CA -0.101 57.932 58.000 0.055 0.000 1.298 257 F CB 0.366 39.319 39.000 -0.077 0.000 1.145 257 F HN 0.544 nan 8.300 nan 0.000 0.593 258 A N 1.700 124.606 122.820 0.144 0.000 2.520 258 A HA 0.197 4.517 4.320 0.000 0.000 0.235 258 A C 1.260 178.903 177.584 0.099 0.000 1.065 258 A CA 0.216 52.305 52.037 0.086 0.000 0.764 258 A CB -0.165 18.870 19.000 0.059 0.000 1.002 258 A HN 0.939 nan 8.150 nan 0.000 0.502 259 S N 0.583 116.330 115.700 0.079 0.000 2.474 259 S HA -0.117 4.353 4.470 0.000 0.000 0.235 259 S C 1.435 176.069 174.600 0.057 0.000 0.997 259 S CA 1.133 59.376 58.200 0.072 0.000 0.949 259 S CB -0.488 62.751 63.200 0.066 0.000 0.766 259 S HN 1.439 nan 8.310 nan 0.000 0.517 260 S N 1.615 117.348 115.700 0.055 0.000 2.575 260 S HA 0.268 4.738 4.470 0.000 0.000 0.215 260 S C 0.684 175.318 174.600 0.056 0.000 0.966 260 S CA -0.625 57.604 58.200 0.049 0.000 0.911 260 S CB -1.057 62.170 63.200 0.044 0.000 0.780 260 S HN 0.749 nan 8.310 nan 0.000 0.514 261 I N 0.494 121.101 120.570 0.063 0.000 2.588 261 I HA 0.392 4.562 4.170 0.000 0.000 0.283 261 I C -0.350 175.808 176.117 0.067 0.000 1.119 261 I CA -0.399 60.946 61.300 0.075 0.000 1.419 261 I CB 0.683 38.709 38.000 0.043 0.000 1.394 261 I HN -0.107 nan 8.210 nan 0.000 0.562 262 S N 4.872 120.634 115.700 0.103 0.000 2.489 262 S HA 0.239 4.709 4.470 0.000 0.000 0.277 262 S C 1.075 175.762 174.600 0.146 0.000 1.230 262 S CA -0.575 57.677 58.200 0.086 0.000 1.053 262 S CB 1.585 64.823 63.200 0.064 0.000 0.955 262 S HN 0.705 nan 8.310 nan 0.000 0.488 263 V N -0.017 119.950 119.914 0.088 0.000 3.590 263 V HA 0.357 4.477 4.120 0.000 0.000 0.265 263 V C 0.281 176.396 176.094 0.036 0.000 1.239 263 V CA 0.424 62.798 62.300 0.124 0.000 1.117 263 V CB -0.287 31.541 31.823 0.009 0.000 0.818 263 V HN 0.427 nan 8.190 nan 0.000 0.451 264 K N 1.591 121.986 120.400 -0.008 0.000 2.259 264 K HA 0.560 4.880 4.320 0.000 0.000 0.249 264 K C -0.576 175.987 176.600 -0.062 0.000 0.942 264 K CA -0.573 55.681 56.287 -0.055 0.000 0.816 264 K CB 2.506 34.978 32.500 -0.046 0.000 1.155 264 K HN 0.310 nan 8.250 nan 0.000 0.428 265 K N 1.471 121.814 120.400 -0.094 0.000 2.138 265 K HA 0.113 4.433 4.320 0.000 0.000 0.251 265 K C -1.628 174.941 176.600 -0.052 0.000 1.015 265 K CA -1.604 54.635 56.287 -0.080 0.000 0.917 265 K CB 0.095 32.535 32.500 -0.100 0.000 1.021 265 K HN 0.116 nan 8.250 nan 0.000 0.485 266 P HA -0.217 nan 4.420 nan 0.000 0.217 266 P C 0.963 178.245 177.300 -0.030 0.000 1.148 266 P CA 1.405 64.487 63.100 -0.029 0.000 0.828 266 P CB 0.094 31.779 31.700 -0.023 0.000 0.783 267 S N -1.988 113.690 115.700 -0.036 0.000 2.555 267 S HA -0.115 4.355 4.470 0.000 0.000 0.230 267 S C 1.159 175.737 174.600 -0.036 0.000 0.978 267 S CA 0.435 58.615 58.200 -0.033 0.000 0.934 267 S CB -0.759 62.420 63.200 -0.036 0.000 0.766 267 S HN 0.079 nan 8.310 nan 0.000 0.533 268 Q N -1.162 118.613 119.800 -0.042 0.000 2.342 268 Q HA -0.149 4.192 4.340 0.000 0.000 0.196 268 Q C -0.609 175.355 176.000 -0.059 0.000 0.629 268 Q CA 1.119 56.895 55.803 -0.045 0.000 1.365 268 Q CB -1.467 27.251 28.738 -0.034 0.000 1.406 268 Q HN 0.670 nan 8.270 nan 0.000 0.840 269 Q N 1.282 121.040 119.800 -0.070 0.000 2.395 269 Q HA 0.135 4.475 4.340 0.000 0.000 0.271 269 Q C 0.466 176.380 176.000 -0.143 0.000 1.026 269 Q CA 0.171 55.917 55.803 -0.095 0.000 0.900 269 Q CB 0.279 28.962 28.738 -0.092 0.000 1.266 269 Q HN 0.158 nan 8.270 nan 0.000 0.430 270 N N 1.939 120.533 118.700 -0.176 0.000 2.492 270 N HA 0.011 4.752 4.740 0.000 0.000 0.262 270 N C -0.000 175.258 175.510 -0.419 0.000 1.202 270 N CA 0.280 53.192 53.050 -0.230 0.000 0.926 270 N CB 0.673 39.048 38.487 -0.186 0.000 1.078 270 N HN 0.187 nan 8.380 nan 0.000 0.454 271 K N 1.385 121.569 120.400 -0.361 0.000 2.319 271 K HA 0.080 4.401 4.320 0.000 0.000 0.265 271 K C -0.445 175.730 176.600 -0.709 0.000 1.000 271 K CA 0.050 56.001 56.287 -0.560 0.000 0.943 271 K CB 0.325 32.460 32.500 -0.608 0.000 0.950 271 K HN 0.518 nan 8.250 nan 0.000 0.485 272 H N 1.222 120.015 119.070 -0.462 0.000 2.511 272 H HA 0.255 4.812 4.556 0.000 0.000 0.328 272 H C -0.829 174.214 175.328 -0.474 0.000 1.044 272 H CA -0.560 55.299 56.048 -0.316 0.000 1.212 272 H CB 0.609 30.276 29.762 -0.158 0.000 1.428 272 H HN 0.302 nan 8.280 nan 0.000 0.483 273 F N 0.716 120.721 119.950 0.091 0.000 2.509 273 F HA 0.556 5.084 4.527 0.000 0.000 0.334 273 F C 0.548 176.401 175.800 0.089 0.000 1.060 273 F CA -0.713 57.342 58.000 0.091 0.000 0.997 273 F CB 1.966 40.988 39.000 0.038 0.000 1.271 273 F HN 0.359 nan 8.300 nan 0.000 0.488 274 S N 1.021 116.928 115.700 0.346 0.000 2.546 274 S HA 0.651 5.121 4.470 0.000 0.000 0.272 274 S C -1.503 173.250 174.600 0.256 0.000 1.140 274 S CA -0.647 57.660 58.200 0.178 0.000 0.920 274 S CB 0.806 64.094 63.200 0.146 0.000 1.083 274 S HN 0.553 nan 8.310 nan 0.000 0.476 275 L N 5.273 126.518 121.223 0.036 0.000 2.289 275 L HA 0.566 4.907 4.340 0.000 0.000 0.285 275 L C 0.037 177.000 176.870 0.156 0.000 1.049 275 L CA -0.591 54.304 54.840 0.092 0.000 0.804 275 L CB 1.087 43.095 42.059 -0.084 0.000 1.195 275 L HN 0.660 nan 8.230 nan 0.000 0.428 276 H N 2.491 121.613 119.070 0.088 0.000 2.524 276 H HA 0.516 5.072 4.556 0.000 0.000 0.353 276 H C -1.020 174.354 175.328 0.076 0.000 1.136 276 H CA -0.804 55.312 56.048 0.113 0.000 1.193 276 H CB 2.751 32.558 29.762 0.075 0.000 1.558 276 H HN 0.227 nan 8.280 nan 0.000 0.515 277 V N 5.211 125.218 119.914 0.156 0.000 2.487 277 V HA 0.331 4.451 4.120 0.000 0.000 0.298 277 V C 0.000 176.113 176.094 0.031 0.000 1.028 277 V CA -0.549 61.770 62.300 0.031 0.000 0.860 277 V CB 1.641 33.406 31.823 -0.096 0.000 0.991 277 V HN 0.550 nan 8.190 nan 0.000 0.427 278 I N 5.402 125.970 120.570 -0.003 0.000 2.436 278 I HA 0.431 4.601 4.170 0.000 0.000 0.289 278 I C -0.846 175.275 176.117 0.008 0.000 1.010 278 I CA -0.744 60.521 61.300 -0.058 0.000 1.098 278 I CB 2.000 39.841 38.000 -0.265 0.000 1.266 278 I HN 0.418 nan 8.210 nan 0.000 0.434 279 L N 6.306 127.494 121.223 -0.058 0.000 2.275 279 L HA 0.841 5.181 4.340 0.000 0.000 0.288 279 L C 0.067 176.768 176.870 -0.281 0.000 1.046 279 L CA 0.352 55.120 54.840 -0.120 0.000 0.805 279 L CB 1.129 43.072 42.059 -0.193 0.000 1.193 279 L HN 0.649 nan 8.230 nan 0.000 0.426 280 G N 3.333 111.839 108.800 -0.490 0.000 2.605 280 G HA2 0.774 4.734 3.960 0.000 0.000 0.296 280 G HA3 0.774 4.734 3.960 0.000 0.000 0.296 280 G C -1.756 172.733 174.900 -0.685 0.000 1.304 280 G CA -0.408 44.043 45.100 -1.082 0.000 0.941 280 G HN 0.924 nan 8.290 nan 0.000 0.475 281 A N 0.224 122.654 122.820 -0.649 0.000 2.304 281 A HA 0.683 5.003 4.320 0.000 0.000 0.323 281 A C -0.340 176.883 177.584 -0.602 0.000 1.195 281 A CA -0.481 51.170 52.037 -0.642 0.000 0.826 281 A CB 1.387 20.057 19.000 -0.549 0.000 1.184 281 A HN 0.884 nan 8.150 nan 0.000 0.496 282 V N 3.675 123.167 119.914 -0.703 0.000 2.432 282 V HA 0.485 4.605 4.120 0.000 0.000 0.275 282 V C 0.348 176.146 176.094 -0.493 0.000 1.043 282 V CA -0.099 61.827 62.300 -0.623 0.000 0.925 282 V CB 0.855 32.038 31.823 -1.067 0.000 0.985 282 V HN 0.972 nan 8.190 nan 0.000 0.466 283 V N 1.270 121.002 119.914 -0.302 0.000 3.074 283 V HA 0.668 4.788 4.120 0.000 0.000 0.314 283 V C -0.557 175.449 176.094 -0.147 0.000 1.117 283 V CA -0.972 61.197 62.300 -0.218 0.000 1.014 283 V CB 2.195 33.900 31.823 -0.196 0.000 1.057 283 V HN 0.669 nan 8.190 nan 0.000 0.438 284 D N 3.379 123.713 120.400 -0.111 0.000 2.343 284 D HA 0.362 5.002 4.640 0.000 0.000 0.255 284 D C -1.485 174.761 176.300 -0.090 0.000 1.187 284 D CA -1.715 52.239 54.000 -0.077 0.000 0.875 284 D CB 1.859 42.626 40.800 -0.055 0.000 1.136 284 D HN 0.611 nan 8.370 nan 0.000 0.469 285 P HA 0.053 nan 4.420 nan 0.000 0.247 285 P C 0.287 177.537 177.300 -0.082 0.000 1.225 285 P CA 0.127 63.162 63.100 -0.108 0.000 0.768 285 P CB -0.469 31.171 31.700 -0.099 0.000 1.020 295 I N -2.204 118.408 120.570 0.070 0.000 2.957 295 I HA 0.804 4.974 4.170 0.000 0.000 0.310 295 I C -2.654 173.511 176.117 0.081 0.000 1.063 295 I CA -3.105 58.235 61.300 0.068 0.000 1.033 295 I CB 1.742 39.775 38.000 0.056 0.000 1.230 295 I HN -0.218 nan 8.210 nan 0.000 0.447 296 P HA 0.219 nan 4.420 nan 0.000 0.267 296 P C -1.606 175.505 177.300 -0.314 0.000 1.205 296 P CA 0.564 63.474 63.100 -0.315 0.000 0.765 296 P CB -0.044 31.328 31.700 -0.546 0.000 0.828 297 Y N -0.443 119.587 120.300 -0.451 0.000 2.604 297 Y HA 0.580 5.130 4.550 0.000 0.000 0.331 297 Y C -1.579 174.276 175.900 -0.075 0.000 1.158 297 Y CA -1.288 56.698 58.100 -0.189 0.000 1.056 297 Y CB 1.044 39.457 38.460 -0.078 0.000 1.330 297 Y HN 0.122 nan 8.280 nan 0.000 0.457 298 D N 1.844 122.374 120.400 0.217 0.000 2.252 298 D HA 0.275 4.915 4.640 0.000 0.000 0.245 298 D C -0.880 175.580 176.300 0.267 0.000 1.009 298 D CA -0.618 53.439 54.000 0.095 0.000 0.870 298 D CB 2.239 43.132 40.800 0.154 0.000 1.251 298 D HN 0.707 nan 8.370 nan 0.000 0.460 299 E N 0.171 120.465 120.200 0.158 0.000 2.390 299 E HA 0.321 4.672 4.350 0.000 0.000 0.261 299 E C -0.755 175.912 176.600 0.111 0.000 1.076 299 E CA -0.404 56.106 56.400 0.182 0.000 0.905 299 E CB 0.853 30.631 29.700 0.129 0.000 0.984 299 E HN 0.090 nan 8.360 nan 0.000 0.427 300 L N 1.587 122.871 121.223 0.102 0.000 2.470 300 L HA 0.419 4.759 4.340 0.000 0.000 0.268 300 L C -1.246 175.661 176.870 0.062 0.000 0.964 300 L CA -0.431 54.453 54.840 0.073 0.000 0.839 300 L CB 1.626 43.747 42.059 0.104 0.000 1.276 300 L HN 0.513 nan 8.230 nan 0.000 0.403 301 A N 4.781 127.629 122.820 0.047 0.000 2.489 301 A HA 0.386 4.706 4.320 0.000 0.000 0.289 301 A C -0.014 177.604 177.584 0.056 0.000 1.216 301 A CA -0.036 52.027 52.037 0.042 0.000 0.883 301 A CB -0.702 18.316 19.000 0.030 0.000 1.110 301 A HN 0.700 nan 8.150 nan 0.000 0.523 302 L N 2.933 124.191 121.223 0.057 0.000 2.479 302 L HA 0.458 4.798 4.340 0.000 0.000 0.248 302 L C 1.928 178.834 176.870 0.060 0.000 1.205 302 L CA 1.339 56.224 54.840 0.074 0.000 0.817 302 L CB 0.247 42.342 42.059 0.059 0.000 1.162 302 L HN 0.786 nan 8.230 nan 0.000 0.486 303 K N 1.063 121.504 120.400 0.068 0.000 2.002 303 K HA -0.160 4.160 4.320 0.000 0.000 0.209 303 K C 1.202 177.818 176.600 0.027 0.000 1.048 303 K CA 1.682 57.992 56.287 0.038 0.000 0.930 303 K CB -1.492 31.025 32.500 0.028 0.000 0.714 303 K HN 0.873 nan 8.250 nan 0.000 0.438 304 N N -0.244 118.474 118.700 0.030 0.000 2.575 304 N HA 0.117 4.857 4.740 0.000 0.000 0.192 304 N C 1.329 176.850 175.510 0.019 0.000 1.200 304 N CA 1.322 54.386 53.050 0.022 0.000 0.897 304 N CB 0.054 38.554 38.487 0.021 0.000 0.990 304 N HN 0.825 nan 8.380 nan 0.000 0.449 305 G N -0.528 108.285 108.800 0.022 0.000 2.299 305 G HA2 -0.334 3.626 3.960 0.000 0.000 0.237 305 G HA3 -0.334 3.626 3.960 0.000 0.000 0.237 305 G C 0.298 175.209 174.900 0.019 0.000 1.027 305 G CA 0.500 45.611 45.100 0.018 0.000 0.619 305 G HN 0.901 nan 8.290 nan 0.000 0.513 306 S N 0.572 116.283 115.700 0.018 0.000 2.626 306 S HA 0.622 5.092 4.470 0.000 0.000 0.257 306 S C 0.642 175.254 174.600 0.019 0.000 1.288 306 S CA 0.991 59.200 58.200 0.015 0.000 0.980 306 S CB 0.864 64.070 63.200 0.010 0.000 0.975 306 S HN 1.798 nan 8.310 nan 0.000 0.577 307 K N -0.174 120.235 120.400 0.015 0.000 2.401 307 K HA 0.555 4.875 4.320 0.000 0.000 0.278 307 K C 0.401 177.008 176.600 0.012 0.000 1.018 307 K CA -0.167 56.131 56.287 0.019 0.000 0.981 307 K CB -0.425 32.085 32.500 0.016 0.000 0.933 307 K HN 1.185 nan 8.250 nan 0.000 0.477 308 G N -0.031 108.784 108.800 0.026 0.000 2.630 308 G HA2 0.677 4.637 3.960 0.000 0.000 0.296 308 G HA3 0.677 4.637 3.960 0.000 0.000 0.296 308 G C -1.008 173.909 174.900 0.029 0.000 1.285 308 G CA -0.729 44.379 45.100 0.012 0.000 0.958 308 G HN 0.687 nan 8.290 nan 0.000 0.479 309 M N 1.042 120.639 119.600 -0.005 0.000 2.151 309 M HA 0.456 4.936 4.480 0.000 0.000 0.290 309 M C -1.754 174.587 176.300 0.068 0.000 0.965 309 M CA -0.749 54.570 55.300 0.031 0.000 0.930 309 M CB 1.979 34.483 32.600 -0.160 0.000 1.560 309 M HN 0.428 nan 8.290 nan 0.000 0.438 310 F N 6.500 126.477 119.950 0.046 0.000 2.377 310 F HA 0.511 5.038 4.527 0.000 0.000 0.360 310 F C -1.066 174.813 175.800 0.132 0.000 1.147 310 F CA -0.506 57.505 58.000 0.019 0.000 1.170 310 F CB 0.441 39.469 39.000 0.045 0.000 1.339 310 F HN 0.219 nan 8.300 nan 0.000 0.552 311 V N 6.944 126.735 119.914 -0.205 0.000 2.461 311 V HA 0.043 4.163 4.120 0.000 0.000 0.275 311 V C -0.204 175.778 176.094 -0.186 0.000 1.047 311 V CA -0.608 61.637 62.300 -0.092 0.000 0.955 311 V CB -0.004 31.741 31.823 -0.131 0.000 0.988 311 V HN 0.404 nan 8.190 nan 0.000 0.471 312 Y N 5.179 125.281 120.300 -0.330 0.000 2.511 312 Y HA 0.182 4.732 4.550 0.000 0.000 0.332 312 Y C 0.974 176.751 175.900 -0.205 0.000 1.177 312 Y CA -0.310 57.544 58.100 -0.410 0.000 1.422 312 Y CB 0.387 38.385 38.460 -0.770 0.000 1.271 312 Y HN 0.483 nan 8.280 nan 0.000 0.550 313 L N 0.577 121.808 121.223 0.014 0.000 2.600 313 L HA 0.270 4.610 4.340 0.000 0.000 0.213 313 L C 0.293 177.317 176.870 0.258 0.000 1.045 313 L CA 0.207 55.121 54.840 0.123 0.000 0.863 313 L CB 0.446 42.511 42.059 0.010 0.000 1.189 313 L HN 0.506 nan 8.230 nan 0.000 0.484 314 Q N 0.131 120.063 119.800 0.220 0.000 2.472 314 Q HA 0.342 4.682 4.340 0.000 0.000 0.281 314 Q C -1.711 174.419 176.000 0.216 0.000 0.997 314 Q CA -0.493 55.447 55.803 0.229 0.000 0.828 314 Q CB 3.061 31.849 28.738 0.082 0.000 1.443 314 Q HN 0.077 nan 8.270 nan 0.000 0.390 315 E N 3.239 123.587 120.200 0.246 0.000 2.308 315 E HA 0.526 4.876 4.350 0.000 0.000 0.275 315 E C -1.534 175.142 176.600 0.127 0.000 0.890 315 E CA -0.389 56.140 56.400 0.214 0.000 0.754 315 E CB 1.722 31.661 29.700 0.398 0.000 1.207 315 E HN 0.612 nan 8.360 nan 0.000 0.426 316 M N 3.063 122.718 119.600 0.091 0.000 2.644 316 M HA 0.508 4.988 4.480 0.000 0.000 0.304 316 M C -0.802 175.529 176.300 0.051 0.000 1.215 316 M CA -0.849 54.497 55.300 0.076 0.000 0.871 316 M CB 2.427 35.079 32.600 0.086 0.000 1.740 316 M HN 0.477 nan 8.290 nan 0.000 0.464 317 K N -0.507 119.873 120.400 -0.033 0.000 2.533 317 K HA 0.694 5.014 4.320 0.000 0.000 0.272 317 K C -0.907 175.463 176.600 -0.382 0.000 0.985 317 K CA -0.868 55.241 56.287 -0.297 0.000 0.876 317 K CB 1.723 33.721 32.500 -0.837 0.000 1.452 317 K HN 0.701 nan 8.250 nan 0.000 0.439 318 T N -0.943 113.227 114.554 -0.639 0.000 2.849 318 T HA 0.432 4.783 4.350 0.000 0.000 0.284 318 T C -2.090 172.344 174.700 -0.443 0.000 1.004 318 T CA -1.542 60.089 62.100 -0.783 0.000 1.021 318 T CB 0.758 69.078 68.868 -0.913 0.000 1.013 318 T HN 0.466 nan 8.240 nan 0.000 0.527 319 P HA 0.254 nan 4.420 nan 0.000 0.272 319 P C -2.673 174.520 177.300 -0.178 0.000 1.254 319 P CA -1.484 61.481 63.100 -0.225 0.000 0.795 319 P CB -1.247 30.357 31.700 -0.161 0.000 1.022 320 P HA 0.102 nan 4.420 nan 0.000 0.265 320 P C -0.636 176.691 177.300 0.044 0.000 1.193 320 P CA 0.846 63.914 63.100 -0.052 0.000 0.765 320 P CB 0.119 31.695 31.700 -0.207 0.000 0.823 321 L N 3.713 125.008 121.223 0.121 0.000 2.346 321 L HA 0.505 4.845 4.340 0.000 0.000 0.276 321 L C 0.005 177.045 176.870 0.284 0.000 1.006 321 L CA -1.067 53.893 54.840 0.200 0.000 0.817 321 L CB 1.383 43.530 42.059 0.146 0.000 1.272 321 L HN 0.164 nan 8.230 nan 0.000 0.421 322 I N 4.042 124.763 120.570 0.252 0.000 2.385 322 I HA 0.371 4.541 4.170 0.000 0.000 0.294 322 I C -0.011 176.158 176.117 0.086 0.000 0.988 322 I CA -0.478 60.917 61.300 0.159 0.000 1.265 322 I CB 1.639 39.689 38.000 0.084 0.000 1.388 322 I HN 0.336 nan 8.210 nan 0.000 0.480 323 I N 6.141 126.711 120.570 0.001 0.000 2.389 323 I HA 0.365 4.535 4.170 0.000 0.000 0.288 323 I C 0.435 176.400 176.117 -0.255 0.000 0.999 323 I CA -0.652 60.521 61.300 -0.212 0.000 1.129 323 I CB 1.237 38.936 38.000 -0.502 0.000 1.288 323 I HN 0.384 nan 8.210 nan 0.000 0.444 324 R N 3.595 123.830 120.500 -0.442 0.000 2.308 324 R HA 0.511 4.851 4.340 0.000 0.000 0.305 324 R C 0.595 176.635 176.300 -0.434 0.000 1.053 324 R CA -0.354 55.410 56.100 -0.560 0.000 0.957 324 R CB 1.572 31.229 30.300 -1.071 0.000 1.022 324 R HN 0.826 nan 8.270 nan 0.000 0.461 325 G N 1.077 109.732 108.800 -0.241 0.000 2.508 325 G HA2 0.054 4.015 3.960 0.000 0.000 0.278 325 G HA3 0.054 4.015 3.960 0.000 0.000 0.278 325 G C 0.466 175.369 174.900 0.004 0.000 1.389 325 G CA -0.564 44.477 45.100 -0.098 0.000 1.050 325 G HN 0.562 nan 8.290 nan 0.000 0.522 326 R N -0.422 120.126 120.500 0.080 0.000 2.313 326 R HA 0.101 4.441 4.340 0.000 0.000 0.199 326 R C 1.442 177.862 176.300 0.199 0.000 0.958 326 R CA 0.129 56.337 56.100 0.180 0.000 1.047 326 R CB -0.073 30.285 30.300 0.098 0.000 0.955 326 R HN 0.364 nan 8.270 nan 0.000 0.481 327 S N 1.659 117.432 115.700 0.122 0.000 2.573 327 S HA -0.005 4.465 4.470 0.000 0.000 0.297 327 S C -1.464 173.258 174.600 0.203 0.000 1.280 327 S CA -1.195 57.069 58.200 0.107 0.000 1.061 327 S CB 0.759 63.985 63.200 0.043 0.000 0.812 327 S HN -0.036 nan 8.310 nan 0.000 0.500 328 P HA -0.104 nan 4.420 nan 0.000 0.216 328 P C 1.562 178.983 177.300 0.202 0.000 1.150 328 P CA 1.473 64.686 63.100 0.189 0.000 0.837 328 P CB -0.216 31.539 31.700 0.092 0.000 0.786 329 S N -1.601 114.167 115.700 0.114 0.000 2.547 329 S HA -0.073 4.397 4.470 0.000 0.000 0.235 329 S C 1.542 176.167 174.600 0.041 0.000 0.980 329 S CA 0.736 58.978 58.200 0.069 0.000 0.941 329 S CB -1.149 62.070 63.200 0.031 0.000 0.763 329 S HN 0.061 nan 8.310 nan 0.000 0.532 330 N N 0.484 119.198 118.700 0.024 0.000 2.398 330 N HA 0.206 4.946 4.740 0.000 0.000 0.188 330 N C -1.102 174.235 175.510 -0.289 0.000 1.122 330 N CA 0.289 53.245 53.050 -0.157 0.000 0.866 330 N CB 0.018 38.310 38.487 -0.324 0.000 0.970 330 N HN 0.553 nan 8.380 nan 0.000 0.462 331 Y N -1.083 119.293 120.300 0.126 0.000 2.462 331 Y HA 0.465 5.015 4.550 0.000 0.000 0.346 331 Y C 0.921 176.859 175.900 0.062 0.000 0.976 331 Y CA -1.026 57.135 58.100 0.100 0.000 1.044 331 Y CB 1.596 40.100 38.460 0.074 0.000 1.230 331 Y HN -0.151 nan 8.280 nan 0.000 0.455 332 A N 0.646 123.587 122.820 0.202 0.000 2.125 332 A HA -0.159 4.162 4.320 0.000 0.000 0.219 332 A C 2.066 179.711 177.584 0.103 0.000 1.156 332 A CA 1.870 53.980 52.037 0.122 0.000 0.671 332 A CB -0.848 18.210 19.000 0.097 0.000 0.794 332 A HN 0.798 nan 8.150 nan 0.000 0.459 333 S N 0.602 116.375 115.700 0.122 0.000 2.419 333 S HA -0.179 4.291 4.470 0.000 0.000 0.233 333 S C 1.989 176.626 174.600 0.063 0.000 1.016 333 S CA 1.565 59.807 58.200 0.070 0.000 0.974 333 S CB -0.917 62.307 63.200 0.041 0.000 0.786 333 S HN 0.973 nan 8.310 nan 0.000 0.492 334 S N 0.666 116.420 115.700 0.090 0.000 2.474 334 S HA 0.008 4.478 4.470 0.000 0.000 0.235 334 S C 0.995 175.625 174.600 0.049 0.000 0.997 334 S CA 0.069 58.311 58.200 0.069 0.000 0.949 334 S CB -0.356 62.897 63.200 0.088 0.000 0.766 334 S HN 0.484 nan 8.310 nan 0.000 0.517 335 Q N 0.000 119.829 119.800 0.049 0.000 2.315 335 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 335 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 335 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 335 Q HN 0.000 nan 8.270 nan 0.000 0.481