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 3p8e_1_B DATA FIRST_RESID 9 DATA SEQUENCE AFGRATHAVV RALPESLGQH ALRSXXGEEV DVARAERQHQ LYVGVLGSKL DATA SEQUENCE GLQVVELPAD ESLPDCVFVE DVAVVCEETA LITRPGAPSR RKEVDMMKEA DATA SEQUENCE LEKLQLNIVE MKDENATLDG GDVLFTGREF FVGLSKRTNQ RGAEILADTF DATA SEQUENCE KDYAVSTVPV ADGLHLKSFC SMAGPNLIAI GSSESAQKAL KIMQQMSDHR DATA SEQUENCE YDKLTVPDDI AANCIYLNIP NKGHVLLHRT PEEYPESAKV YEKLKDHMLI DATA SEQUENCE PVSMSELEKV DGLLTCCSVL INKK 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.710 177.584 0.211 0.000 1.274 9 A CA 0.000 52.129 52.037 0.153 0.000 0.836 9 A CB 0.000 19.091 19.000 0.152 0.000 0.831 10 F N 1.589 121.626 119.950 0.145 0.000 2.484 10 F HA 0.458 4.985 4.527 -0.000 0.000 0.360 10 F C 1.378 177.365 175.800 0.311 0.000 1.101 10 F CA 1.758 59.863 58.000 0.175 0.000 1.251 10 F CB 0.849 39.907 39.000 0.098 0.000 1.132 10 F HN 2.013 nan 8.300 nan 0.000 0.570 11 G N 3.707 112.216 108.800 -0.484 0.000 2.143 11 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.249 11 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.249 11 G C 0.028 174.893 174.900 -0.059 0.000 0.981 11 G CA 0.086 45.092 45.100 -0.156 0.000 0.665 11 G HN 0.862 nan 8.290 nan 0.000 0.528 12 R N 0.726 121.203 120.500 -0.040 0.000 2.298 12 R HA 0.757 5.097 4.340 -0.000 0.000 0.310 12 R C 0.228 176.504 176.300 -0.041 0.000 1.068 12 R CA 0.550 56.637 56.100 -0.022 0.000 0.957 12 R CB 0.460 30.769 30.300 0.015 0.000 1.003 12 R HN 1.091 nan 8.270 nan 0.000 0.454 13 A N 2.176 124.969 122.820 -0.044 0.000 2.532 13 A HA 0.560 4.880 4.320 -0.000 0.000 0.290 13 A C 0.025 177.583 177.584 -0.043 0.000 1.143 13 A CA -0.078 51.941 52.037 -0.030 0.000 0.728 13 A CB 1.677 20.656 19.000 -0.035 0.000 1.317 13 A HN 0.856 nan 8.150 nan 0.000 0.414 14 T N -2.792 111.742 114.554 -0.034 0.000 3.041 14 T HA 0.404 4.754 4.350 -0.000 0.000 0.276 14 T C -0.131 174.324 174.700 -0.409 0.000 0.948 14 T CA 0.432 62.426 62.100 -0.176 0.000 0.885 14 T CB -0.338 68.451 68.868 -0.131 0.000 1.175 14 T HN 0.697 nan 8.240 nan 0.000 0.529 15 H N 0.432 119.490 119.070 -0.020 0.000 3.026 15 H HA 0.721 5.277 4.556 -0.000 0.000 0.352 15 H C -1.115 174.206 175.328 -0.011 0.000 1.090 15 H CA -0.502 55.539 56.048 -0.012 0.000 1.268 15 H CB 1.968 31.727 29.762 -0.004 0.000 1.816 15 H HN 0.422 nan 8.280 nan 0.000 0.518 16 A N 2.848 125.731 122.820 0.104 0.000 2.330 16 A HA 0.610 4.930 4.320 -0.000 0.000 0.313 16 A C -0.990 176.645 177.584 0.085 0.000 1.124 16 A CA -0.653 51.426 52.037 0.071 0.000 0.774 16 A CB 0.959 19.972 19.000 0.022 0.000 1.198 16 A HN 0.447 nan 8.150 nan 0.000 0.465 17 V N 3.927 123.893 119.914 0.086 0.000 2.370 17 V HA 0.535 4.655 4.120 -0.000 0.000 0.279 17 V C 0.328 176.485 176.094 0.105 0.000 1.029 17 V CA -0.058 62.291 62.300 0.083 0.000 0.870 17 V CB 0.886 32.748 31.823 0.066 0.000 0.984 17 V HN 1.053 nan 8.190 nan 0.000 0.451 18 V N 3.444 123.424 119.914 0.110 0.000 3.156 18 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 18 V C -0.673 175.495 176.094 0.125 0.000 1.208 18 V CA -1.119 61.272 62.300 0.152 0.000 1.063 18 V CB 2.376 34.309 31.823 0.184 0.000 1.098 18 V HN 0.837 nan 8.190 nan 0.000 0.452 19 R N 0.545 121.128 120.500 0.138 0.000 2.536 19 R HA 0.713 5.053 4.340 -0.000 0.000 0.269 19 R C -0.374 175.895 176.300 -0.052 0.000 1.113 19 R CA 0.060 56.187 56.100 0.044 0.000 0.948 19 R CB 1.918 32.211 30.300 -0.012 0.000 1.237 19 R HN 1.561 nan 8.270 nan 0.000 0.441 20 A N 3.374 126.168 122.820 -0.043 0.000 2.507 20 A HA 0.242 4.562 4.320 -0.000 0.000 0.235 20 A C -0.073 177.324 177.584 -0.311 0.000 1.070 20 A CA -0.206 51.744 52.037 -0.146 0.000 0.768 20 A CB -0.079 18.893 19.000 -0.047 0.000 1.011 20 A HN 0.534 nan 8.150 nan 0.000 0.502 21 L N 0.672 121.648 121.223 -0.412 0.000 2.395 21 L HA 0.782 5.122 4.340 -0.000 0.000 0.269 21 L C -2.662 174.092 176.870 -0.194 0.000 1.133 21 L CA -2.600 52.030 54.840 -0.351 0.000 0.812 21 L CB -0.469 41.359 42.059 -0.386 0.000 1.125 21 L HN 0.299 nan 8.230 nan 0.000 0.452 22 P HA 0.353 nan 4.420 nan 0.000 0.287 22 P C -0.177 177.081 177.300 -0.069 0.000 1.270 22 P CA -0.494 62.548 63.100 -0.097 0.000 0.844 22 P CB 1.076 32.724 31.700 -0.086 0.000 1.068 23 E N 0.470 120.644 120.200 -0.043 0.000 2.401 23 E HA -0.113 4.237 4.350 -0.000 0.000 0.199 23 E C 1.112 177.724 176.600 0.021 0.000 1.023 23 E CA 1.175 57.566 56.400 -0.015 0.000 0.859 23 E CB -0.567 29.126 29.700 -0.011 0.000 0.780 23 E HN 0.280 nan 8.360 nan 0.000 0.523 24 S N 0.054 115.757 115.700 0.005 0.000 2.474 24 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 24 S C 1.758 176.444 174.600 0.143 0.000 0.997 24 S CA 0.712 58.946 58.200 0.057 0.000 0.949 24 S CB -0.217 62.947 63.200 -0.059 0.000 0.766 24 S HN 0.385 nan 8.310 nan 0.000 0.517 25 L N 2.076 123.325 121.223 0.045 0.000 2.056 25 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 25 L C 2.342 179.239 176.870 0.045 0.000 1.078 25 L CA 1.517 56.373 54.840 0.027 0.000 0.749 25 L CB -1.064 40.963 42.059 -0.053 0.000 0.901 25 L HN 0.332 nan 8.230 nan 0.000 0.433 26 G N -0.920 107.901 108.800 0.036 0.000 2.529 26 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.219 26 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.219 26 G C 1.410 176.300 174.900 -0.017 0.000 1.177 26 G CA 0.856 45.966 45.100 0.016 0.000 0.773 26 G HN 0.455 nan 8.290 nan 0.000 0.573 27 Q N -0.788 118.990 119.800 -0.037 0.000 2.352 27 Q HA 0.117 4.457 4.340 -0.000 0.000 0.212 27 Q C 1.412 177.101 176.000 -0.518 0.000 0.888 27 Q CA 0.383 56.005 55.803 -0.303 0.000 0.934 27 Q CB 0.466 28.931 28.738 -0.455 0.000 1.093 27 Q HN 0.736 nan 8.270 nan 0.000 0.523 28 H N -1.505 117.567 119.070 0.003 0.000 3.241 28 H HA 0.361 4.917 4.556 0.000 0.000 0.260 28 H C 0.301 175.638 175.328 0.015 0.000 1.084 28 H CA 0.097 56.149 56.048 0.005 0.000 1.203 28 H CB 0.971 30.732 29.762 -0.001 0.000 1.524 28 H HN 0.003 nan 8.280 nan 0.000 0.521 29 A N 2.510 125.392 122.820 0.103 0.000 2.511 29 A HA 0.272 4.592 4.320 -0.000 0.000 0.242 29 A C 0.582 178.208 177.584 0.070 0.000 1.069 29 A CA -0.270 51.825 52.037 0.097 0.000 0.763 29 A CB -0.071 19.000 19.000 0.118 0.000 1.001 29 A HN 0.260 nan 8.150 nan 0.000 0.498 30 L N 2.679 123.944 121.223 0.070 0.000 2.461 30 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 30 L C 1.343 178.224 176.870 0.019 0.000 1.197 30 L CA -0.077 54.786 54.840 0.039 0.000 0.836 30 L CB 0.047 42.127 42.059 0.036 0.000 1.105 30 L HN 1.106 nan 8.230 nan 0.000 0.477 31 R N 1.526 122.028 120.500 0.003 0.000 2.905 31 R HA 0.728 5.068 4.340 -0.000 0.000 0.092 31 R C -0.644 175.649 176.300 -0.011 0.000 0.620 31 R CA 0.152 56.246 56.100 -0.010 0.000 0.438 31 R CB 0.898 31.198 30.300 -0.001 0.000 0.367 31 R HN 0.727 nan 8.270 nan 0.000 0.325 36 E N -0.414 119.785 120.200 -0.001 0.000 2.351 36 E HA 0.254 4.604 4.350 -0.000 0.000 0.255 36 E C -0.036 176.561 176.600 -0.006 0.000 1.188 36 E CA -0.409 55.989 56.400 -0.003 0.000 0.940 36 E CB 1.219 30.918 29.700 -0.002 0.000 1.094 36 E HN 0.543 nan 8.360 nan 0.000 0.474 37 E N 0.793 120.989 120.200 -0.007 0.000 2.290 37 E HA 0.110 4.460 4.350 -0.000 0.000 0.277 37 E C -1.029 175.568 176.600 -0.006 0.000 1.035 37 E CA -0.474 55.921 56.400 -0.010 0.000 0.873 37 E CB 0.823 30.517 29.700 -0.010 0.000 1.029 37 E HN 0.078 nan 8.360 nan 0.000 0.419 38 V N 5.154 125.065 119.914 -0.005 0.000 2.470 38 V HA -0.018 4.102 4.120 -0.000 0.000 0.276 38 V C 0.374 176.467 176.094 -0.001 0.000 1.040 38 V CA -0.156 62.144 62.300 0.001 0.000 1.008 38 V CB 0.873 32.699 31.823 0.005 0.000 0.990 38 V HN 0.718 nan 8.190 nan 0.000 0.477 39 D N 4.658 125.058 120.400 -0.000 0.000 2.316 39 D HA 0.147 4.786 4.640 -0.000 0.000 0.245 39 D C 0.734 177.034 176.300 -0.000 0.000 1.171 39 D CA -0.136 53.863 54.000 -0.001 0.000 0.856 39 D CB 1.928 42.727 40.800 -0.001 0.000 1.090 39 D HN 0.252 nan 8.370 nan 0.000 0.476 40 V N 4.288 124.201 119.914 -0.002 0.000 2.788 40 V HA -0.081 4.039 4.120 -0.000 0.000 0.251 40 V C 2.319 178.410 176.094 -0.005 0.000 1.068 40 V CA 1.483 63.779 62.300 -0.006 0.000 1.090 40 V CB -0.396 31.423 31.823 -0.007 0.000 0.710 40 V HN 0.678 nan 8.190 nan 0.000 0.467 41 A N 0.544 123.364 122.820 -0.001 0.000 1.873 41 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 41 A C 2.375 179.962 177.584 0.006 0.000 1.186 41 A CA 1.853 53.891 52.037 0.002 0.000 0.616 41 A CB -0.512 18.489 19.000 0.002 0.000 0.823 41 A HN 0.445 nan 8.150 nan 0.000 0.442 42 R N -0.455 120.048 120.500 0.005 0.000 2.120 42 R HA -0.081 4.258 4.340 -0.000 0.000 0.234 42 R C 2.078 178.386 176.300 0.013 0.000 1.123 42 R CA 1.356 57.461 56.100 0.007 0.000 0.975 42 R CB -0.287 30.015 30.300 0.003 0.000 0.866 42 R HN 0.463 nan 8.270 nan 0.000 0.446 43 A N 0.060 122.887 122.820 0.010 0.000 1.975 43 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 43 A C 1.879 179.479 177.584 0.026 0.000 1.170 43 A CA 1.013 53.058 52.037 0.014 0.000 0.656 43 A CB -0.264 18.734 19.000 -0.002 0.000 0.821 43 A HN 0.351 nan 8.150 nan 0.000 0.449 44 E N 0.704 120.913 120.200 0.016 0.000 2.023 44 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 44 E C 2.117 178.753 176.600 0.061 0.000 1.003 44 E CA 1.917 58.336 56.400 0.032 0.000 0.809 44 E CB -0.276 29.433 29.700 0.014 0.000 0.755 44 E HN 0.480 nan 8.360 nan 0.000 0.449 45 R N 0.223 120.747 120.500 0.040 0.000 2.091 45 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 45 R C 2.434 178.764 176.300 0.049 0.000 1.136 45 R CA 2.081 58.203 56.100 0.037 0.000 0.959 45 R CB -0.319 29.994 30.300 0.022 0.000 0.856 45 R HN 0.293 nan 8.270 nan 0.000 0.437 46 Q N -1.140 118.692 119.800 0.054 0.000 2.084 46 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 46 Q C 2.033 178.091 176.000 0.096 0.000 0.978 46 Q CA 1.630 57.470 55.803 0.062 0.000 0.844 46 Q CB -0.289 28.478 28.738 0.049 0.000 0.898 46 Q HN 0.583 nan 8.270 nan 0.000 0.426 47 H N 0.706 119.776 119.070 0.001 0.000 2.387 47 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 47 H C 1.773 177.143 175.328 0.069 0.000 1.090 47 H CA 1.452 57.499 56.048 -0.002 0.000 1.332 47 H CB 0.438 30.166 29.762 -0.057 0.000 1.386 47 H HN 0.341 nan 8.280 nan 0.000 0.516 48 Q N 0.127 119.956 119.800 0.048 0.000 2.079 48 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 48 Q C 2.748 178.743 176.000 -0.008 0.000 0.974 48 Q CA 1.129 56.935 55.803 0.005 0.000 0.840 48 Q CB 0.176 28.935 28.738 0.035 0.000 0.898 48 Q HN 0.438 nan 8.270 nan 0.000 0.430 49 L N -0.654 120.581 121.223 0.020 0.000 2.017 49 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 49 L C 2.383 179.267 176.870 0.024 0.000 1.073 49 L CA 1.430 56.280 54.840 0.017 0.000 0.745 49 L CB -0.590 41.485 42.059 0.026 0.000 0.894 49 L HN 0.266 nan 8.230 nan 0.000 0.432 50 Y N 0.344 120.585 120.300 -0.099 0.000 2.151 50 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 50 Y C 2.377 178.189 175.900 -0.146 0.000 1.166 50 Y CA 1.865 59.898 58.100 -0.113 0.000 1.163 50 Y CB -0.158 38.238 38.460 -0.107 0.000 0.974 50 Y HN -0.126 nan 8.280 nan 0.000 0.511 51 V N 0.004 119.909 119.914 -0.017 0.000 2.515 51 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 51 V C 2.544 178.578 176.094 -0.100 0.000 1.058 51 V CA 1.748 63.995 62.300 -0.088 0.000 1.064 51 V CB -1.393 30.358 31.823 -0.121 0.000 0.675 51 V HN 0.649 nan 8.190 nan 0.000 0.461 52 G N -0.425 108.329 108.800 -0.078 0.000 2.443 52 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 52 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 52 G C 1.601 176.450 174.900 -0.086 0.000 1.131 52 G CA 1.021 46.081 45.100 -0.065 0.000 0.775 52 G HN 0.388 nan 8.290 nan 0.000 0.547 53 V N 0.924 120.764 119.914 -0.123 0.000 2.323 53 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 53 V C 2.867 178.872 176.094 -0.149 0.000 1.041 53 V CA 1.347 63.565 62.300 -0.136 0.000 1.025 53 V CB -0.317 31.402 31.823 -0.173 0.000 0.656 53 V HN 0.357 nan 8.190 nan 0.000 0.451 54 L N -0.001 121.105 121.223 -0.195 0.000 2.093 54 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 L C 2.413 179.216 176.870 -0.111 0.000 1.085 54 L CA 1.694 56.434 54.840 -0.166 0.000 0.755 54 L CB -0.999 40.946 42.059 -0.190 0.000 0.904 54 L HN 0.451 nan 8.230 nan 0.000 0.435 55 G N -1.265 107.479 108.800 -0.093 0.000 2.615 55 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.213 55 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.213 55 G C 1.654 176.518 174.900 -0.060 0.000 1.215 55 G CA 0.661 45.721 45.100 -0.068 0.000 0.843 55 G HN 0.250 nan 8.290 nan 0.000 0.571 56 S N 0.250 115.917 115.700 -0.054 0.000 2.354 56 S HA -0.148 4.322 4.470 -0.000 0.000 0.219 56 S C 2.304 176.875 174.600 -0.048 0.000 1.035 56 S CA 2.264 60.438 58.200 -0.044 0.000 1.037 56 S CB -0.366 62.812 63.200 -0.038 0.000 0.956 56 S HN 0.313 nan 8.310 nan 0.000 0.428 57 K N -0.137 120.229 120.400 -0.055 0.000 2.155 57 K HA 0.156 4.476 4.320 -0.000 0.000 0.203 57 K C 1.824 178.391 176.600 -0.055 0.000 1.052 57 K CA 1.184 57.440 56.287 -0.052 0.000 0.948 57 K CB -0.061 32.406 32.500 -0.055 0.000 0.728 57 K HN 0.425 nan 8.250 nan 0.000 0.448 58 L N -2.114 119.067 121.223 -0.069 0.000 2.672 58 L HA 0.278 4.618 4.340 -0.000 0.000 0.236 58 L C 1.135 177.960 176.870 -0.074 0.000 1.092 58 L CA 0.459 55.255 54.840 -0.074 0.000 0.887 58 L CB 0.835 42.838 42.059 -0.092 0.000 1.168 58 L HN 0.516 nan 8.230 nan 0.000 0.502 59 G N 0.609 109.365 108.800 -0.073 0.000 2.194 59 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 59 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 59 G C 0.320 175.162 174.900 -0.096 0.000 0.987 59 G CA -0.396 44.659 45.100 -0.075 0.000 0.635 59 G HN 0.115 nan 8.290 nan 0.000 0.520 60 L N 1.234 122.396 121.223 -0.101 0.000 2.485 60 L HA 0.160 4.500 4.340 -0.000 0.000 0.275 60 L C 0.949 177.750 176.870 -0.115 0.000 1.207 60 L CA 0.110 54.877 54.840 -0.121 0.000 0.855 60 L CB 0.488 42.490 42.059 -0.095 0.000 1.114 60 L HN 0.212 nan 8.230 nan 0.000 0.485 61 Q N 2.734 122.426 119.800 -0.179 0.000 2.286 61 Q HA 0.174 4.514 4.340 -0.000 0.000 0.265 61 Q C -0.745 175.267 176.000 0.019 0.000 1.080 61 Q CA -0.151 55.594 55.803 -0.096 0.000 0.906 61 Q CB 1.254 29.885 28.738 -0.179 0.000 1.227 61 Q HN 0.343 nan 8.270 nan 0.000 0.409 62 V N 3.773 123.698 119.914 0.019 0.000 2.439 62 V HA 0.269 4.388 4.120 -0.000 0.000 0.282 62 V C 0.181 176.309 176.094 0.056 0.000 1.039 62 V CA -0.608 61.713 62.300 0.034 0.000 0.913 62 V CB 1.680 33.508 31.823 0.008 0.000 0.983 62 V HN 0.398 nan 8.190 nan 0.000 0.460 63 V N 4.921 124.876 119.914 0.067 0.000 2.334 63 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 63 V C 0.046 176.173 176.094 0.056 0.000 1.016 63 V CA -0.684 61.651 62.300 0.059 0.000 0.832 63 V CB 1.182 33.038 31.823 0.056 0.000 0.999 63 V HN 0.912 nan 8.190 nan 0.000 0.439 64 E N 5.622 125.852 120.200 0.050 0.000 2.167 64 E HA 0.498 4.848 4.350 -0.000 0.000 0.284 64 E C -0.921 175.704 176.600 0.042 0.000 1.016 64 E CA -0.477 55.957 56.400 0.057 0.000 0.817 64 E CB 1.978 31.711 29.700 0.056 0.000 1.080 64 E HN 0.517 nan 8.360 nan 0.000 0.397 65 L N 4.602 125.850 121.223 0.041 0.000 2.357 65 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 65 L C -1.856 175.021 176.870 0.011 0.000 1.080 65 L CA -2.298 52.554 54.840 0.021 0.000 0.803 65 L CB 0.510 42.579 42.059 0.017 0.000 1.174 65 L HN 0.266 nan 8.230 nan 0.000 0.443 66 P HA 0.019 nan 4.420 nan 0.000 0.268 66 P C -0.564 176.721 177.300 -0.026 0.000 1.208 66 P CA -0.289 62.805 63.100 -0.009 0.000 0.777 66 P CB 0.658 32.352 31.700 -0.010 0.000 0.875 67 A N 1.870 124.666 122.820 -0.039 0.000 2.406 67 A HA 0.176 4.496 4.320 -0.000 0.000 0.243 67 A C 0.275 177.828 177.584 -0.051 0.000 1.082 67 A CA 0.255 52.254 52.037 -0.063 0.000 0.786 67 A CB -0.212 18.745 19.000 -0.072 0.000 1.029 67 A HN 0.546 nan 8.150 nan 0.000 0.495 68 D N 0.273 120.638 120.400 -0.060 0.000 2.389 68 D HA 0.210 4.850 4.640 -0.000 0.000 0.256 68 D C 0.544 176.810 176.300 -0.056 0.000 1.239 68 D CA -0.369 53.602 54.000 -0.048 0.000 0.925 68 D CB 0.810 41.586 40.800 -0.039 0.000 1.145 68 D HN 0.483 nan 8.370 nan 0.000 0.542 69 E N 0.823 120.989 120.200 -0.056 0.000 2.160 69 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 69 E C 1.601 178.156 176.600 -0.075 0.000 0.991 69 E CA 0.605 56.965 56.400 -0.067 0.000 0.810 69 E CB 0.001 29.661 29.700 -0.066 0.000 0.742 69 E HN 0.424 nan 8.360 nan 0.000 0.466 70 S N 0.101 115.764 115.700 -0.061 0.000 2.440 70 S HA -0.118 4.351 4.470 -0.000 0.000 0.238 70 S C 0.943 175.518 174.600 -0.042 0.000 1.010 70 S CA 0.442 58.610 58.200 -0.054 0.000 0.972 70 S CB -0.073 63.104 63.200 -0.039 0.000 0.774 70 S HN 0.129 nan 8.310 nan 0.000 0.501 71 L N 1.290 122.489 121.223 -0.039 0.000 2.433 71 L HA 0.428 4.768 4.340 -0.000 0.000 0.256 71 L C -2.240 174.610 176.870 -0.034 0.000 1.063 71 L CA -1.820 53.004 54.840 -0.026 0.000 0.922 71 L CB 1.730 43.777 42.059 -0.021 0.000 1.238 71 L HN -0.082 nan 8.230 nan 0.000 0.466 72 P HA -0.113 nan 4.420 nan 0.000 0.225 72 P C 0.402 177.679 177.300 -0.039 0.000 1.148 72 P CA 1.132 64.225 63.100 -0.011 0.000 0.779 72 P CB 0.281 32.017 31.700 0.060 0.000 0.780 73 D N -1.505 118.891 120.400 -0.007 0.000 2.395 73 D HA 0.011 4.651 4.640 -0.000 0.000 0.213 73 D C 1.332 177.591 176.300 -0.068 0.000 1.110 73 D CA 0.163 54.177 54.000 0.023 0.000 0.835 73 D CB -0.092 40.819 40.800 0.185 0.000 0.965 73 D HN 0.288 nan 8.370 nan 0.000 0.505 74 C N -0.588 118.649 119.300 -0.105 0.000 2.409 74 C HA -0.051 4.409 4.460 -0.000 0.000 0.284 74 C C 2.489 177.370 174.990 -0.182 0.000 1.354 74 C CA -0.124 58.835 59.018 -0.098 0.000 1.787 74 C CB -1.576 26.117 27.740 -0.078 0.000 1.900 74 C HN 0.194 nan 8.230 nan 0.000 0.520 75 V N 0.007 119.683 119.914 -0.396 0.000 3.078 75 V HA 0.132 4.252 4.120 -0.000 0.000 0.265 75 V C 0.891 176.698 176.094 -0.479 0.000 1.122 75 V CA 0.943 62.917 62.300 -0.543 0.000 1.141 75 V CB -0.846 30.481 31.823 -0.827 0.000 0.735 75 V HN 0.619 nan 8.190 nan 0.000 0.498 76 F N 0.668 120.590 119.950 -0.045 0.000 2.560 76 F HA 0.284 4.810 4.527 -0.001 0.000 0.338 76 F C 1.467 177.271 175.800 0.006 0.000 1.201 76 F CA -0.162 57.824 58.000 -0.024 0.000 1.291 76 F CB 0.460 39.439 39.000 -0.036 0.000 1.627 76 F HN 0.104 nan 8.300 nan 0.000 0.588 77 V N -1.721 118.278 119.914 0.141 0.000 2.626 77 V HA -0.237 3.883 4.120 -0.000 0.000 0.252 77 V C 2.060 178.227 176.094 0.121 0.000 1.067 77 V CA 1.975 64.340 62.300 0.108 0.000 1.081 77 V CB -0.681 31.197 31.823 0.092 0.000 0.686 77 V HN 0.684 nan 8.190 nan 0.000 0.468 78 E N 1.176 121.462 120.200 0.144 0.000 2.023 78 E HA -0.339 4.011 4.350 -0.000 0.000 0.196 78 E C 1.938 178.609 176.600 0.118 0.000 1.003 78 E CA 2.031 58.507 56.400 0.127 0.000 0.809 78 E CB -0.483 29.294 29.700 0.128 0.000 0.755 78 E HN 0.583 nan 8.360 nan 0.000 0.449 79 D N 0.138 120.613 120.400 0.124 0.000 2.220 79 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 79 D C 1.957 178.320 176.300 0.104 0.000 1.001 79 D CA 1.897 55.968 54.000 0.118 0.000 0.875 79 D CB -0.029 40.841 40.800 0.117 0.000 0.921 79 D HN 0.375 nan 8.370 nan 0.000 0.454 80 V N -2.995 116.977 119.914 0.096 0.000 3.649 80 V HA 0.558 4.678 4.120 -0.000 0.000 0.275 80 V C 0.486 176.622 176.094 0.070 0.000 1.281 80 V CA 0.408 62.753 62.300 0.076 0.000 1.143 80 V CB -0.093 31.768 31.823 0.065 0.000 0.892 80 V HN 0.118 nan 8.190 nan 0.000 0.441 81 A N -0.293 122.576 122.820 0.082 0.000 2.540 81 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 81 A C -1.131 176.514 177.584 0.102 0.000 1.056 81 A CA -0.373 51.714 52.037 0.083 0.000 0.700 81 A CB 1.908 20.950 19.000 0.070 0.000 1.280 81 A HN 0.441 nan 8.150 nan 0.000 0.398 82 V N 1.572 121.564 119.914 0.130 0.000 2.495 82 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 82 V C -0.496 175.699 176.094 0.168 0.000 1.031 82 V CA -0.602 61.790 62.300 0.154 0.000 0.871 82 V CB 1.633 33.587 31.823 0.219 0.000 0.988 82 V HN 0.730 nan 8.190 nan 0.000 0.432 83 V N 3.976 123.919 119.914 0.049 0.000 2.380 83 V HA 0.224 4.344 4.120 -0.000 0.000 0.272 83 V C -0.218 175.776 176.094 -0.167 0.000 1.011 83 V CA -0.351 61.956 62.300 0.012 0.000 0.826 83 V CB 1.348 33.182 31.823 0.019 0.000 1.040 83 V HN 1.016 nan 8.190 nan 0.000 0.441 84 C N 5.520 124.621 119.300 -0.330 0.000 2.303 84 C HA 0.552 5.012 4.460 -0.000 0.000 0.341 84 C C 1.172 176.055 174.990 -0.178 0.000 1.244 84 C CA 0.276 58.976 59.018 -0.530 0.000 1.765 84 C CB -1.438 25.720 27.740 -0.969 0.000 2.379 84 C HN 1.088 nan 8.230 nan 0.000 0.530 85 E N 2.306 122.424 120.200 -0.136 0.000 3.132 85 E HA -0.302 4.048 4.350 -0.000 0.000 0.362 85 E C 0.329 176.944 176.600 0.025 0.000 1.473 85 E CA 1.755 58.152 56.400 -0.006 0.000 1.471 85 E CB -0.759 28.986 29.700 0.075 0.000 1.727 85 E HN 0.846 nan 8.360 nan 0.000 0.509 86 E N 0.603 120.840 120.200 0.062 0.000 2.463 86 E HA 0.188 4.538 4.350 -0.000 0.000 0.193 86 E C -0.421 176.229 176.600 0.082 0.000 1.041 86 E CA 0.322 56.756 56.400 0.057 0.000 0.879 86 E CB 0.672 30.403 29.700 0.050 0.000 0.997 86 E HN 0.121 nan 8.360 nan 0.000 0.478 87 T N 1.512 116.149 114.554 0.139 0.000 2.753 87 T HA 0.609 4.959 4.350 -0.000 0.000 0.297 87 T C -0.322 174.538 174.700 0.267 0.000 0.981 87 T CA -0.637 61.593 62.100 0.216 0.000 0.956 87 T CB 1.066 70.161 68.868 0.378 0.000 0.936 87 T HN 0.186 nan 8.240 nan 0.000 0.463 88 A N 3.807 126.720 122.820 0.154 0.000 2.249 88 A HA 0.674 4.994 4.320 -0.000 0.000 0.314 88 A C -0.413 177.234 177.584 0.104 0.000 1.290 88 A CA -0.681 51.438 52.037 0.136 0.000 0.893 88 A CB 0.270 19.310 19.000 0.067 0.000 1.165 88 A HN 0.710 nan 8.150 nan 0.000 0.530 89 L N 5.312 126.631 121.223 0.159 0.000 2.283 89 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 89 L C -0.710 176.189 176.870 0.048 0.000 1.033 89 L CA -0.552 54.312 54.840 0.040 0.000 0.848 89 L CB 0.467 42.505 42.059 -0.035 0.000 1.226 89 L HN 0.539 nan 8.230 nan 0.000 0.429 90 I N 4.308 124.888 120.570 0.017 0.000 2.517 90 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 90 I C 1.203 177.328 176.117 0.013 0.000 1.106 90 I CA 0.217 61.530 61.300 0.021 0.000 1.402 90 I CB 0.518 38.524 38.000 0.010 0.000 1.399 90 I HN 0.742 nan 8.210 nan 0.000 0.535 91 T N 4.866 119.437 114.554 0.028 0.000 2.849 91 T HA 0.459 4.809 4.350 -0.000 0.000 0.276 91 T C 0.254 174.966 174.700 0.020 0.000 0.971 91 T CA -0.812 61.302 62.100 0.024 0.000 0.949 91 T CB 1.462 70.356 68.868 0.043 0.000 1.093 91 T HN 0.627 nan 8.240 nan 0.000 0.545 92 R N 1.337 121.847 120.500 0.018 0.000 2.443 92 R HA 0.378 4.718 4.340 -0.000 0.000 0.287 92 R C -2.843 173.473 176.300 0.027 0.000 1.425 92 R CA -2.108 54.003 56.100 0.017 0.000 1.300 92 R CB 0.721 31.025 30.300 0.007 0.000 1.129 92 R HN 0.458 nan 8.270 nan 0.000 0.577 93 P HA 0.008 nan 4.420 nan 0.000 0.267 93 P C 0.682 178.011 177.300 0.049 0.000 1.200 93 P CA 0.284 63.417 63.100 0.055 0.000 0.772 93 P CB 0.973 32.711 31.700 0.064 0.000 0.855 94 G N 2.399 111.235 108.800 0.059 0.000 2.446 94 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 94 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 94 G C 0.500 175.429 174.900 0.049 0.000 1.168 94 G CA 0.713 45.844 45.100 0.050 0.000 0.771 94 G HN 0.745 nan 8.290 nan 0.000 0.551 95 A N 0.970 123.825 122.820 0.059 0.000 2.395 95 A HA 0.564 4.884 4.320 -0.000 0.000 0.286 95 A C -0.775 176.833 177.584 0.041 0.000 1.193 95 A CA -0.980 51.087 52.037 0.050 0.000 0.852 95 A CB 0.803 19.836 19.000 0.055 0.000 1.118 95 A HN 0.135 nan 8.150 nan 0.000 0.524 96 P HA -0.211 nan 4.420 nan 0.000 0.216 96 P C 1.657 178.972 177.300 0.025 0.000 1.150 96 P CA 2.064 65.179 63.100 0.026 0.000 0.843 96 P CB 0.122 31.835 31.700 0.022 0.000 0.787 97 S N -1.182 114.535 115.700 0.028 0.000 2.481 97 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 97 S C 1.794 176.410 174.600 0.028 0.000 0.996 97 S CA 0.540 58.755 58.200 0.026 0.000 0.942 97 S CB -0.695 62.521 63.200 0.027 0.000 0.768 97 S HN 0.151 nan 8.310 nan 0.000 0.520 98 R N 0.641 121.163 120.500 0.036 0.000 2.276 98 R HA 0.272 4.612 4.340 -0.000 0.000 0.196 98 R C 2.200 178.521 176.300 0.034 0.000 0.961 98 R CA 0.074 56.198 56.100 0.040 0.000 1.024 98 R CB -0.079 30.256 30.300 0.058 0.000 0.940 98 R HN 0.390 nan 8.270 nan 0.000 0.480 99 R N 0.689 121.206 120.500 0.029 0.000 2.152 99 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 99 R C 1.270 177.581 176.300 0.018 0.000 1.117 99 R CA 0.929 57.043 56.100 0.024 0.000 0.981 99 R CB 0.087 30.399 30.300 0.020 0.000 0.870 99 R HN -0.063 nan 8.270 nan 0.000 0.451 100 K N 0.628 121.037 120.400 0.014 0.000 2.505 100 K HA -0.024 4.296 4.320 -0.000 0.000 0.192 100 K C 1.069 177.674 176.600 0.008 0.000 1.025 100 K CA 0.577 56.869 56.287 0.008 0.000 1.086 100 K CB 0.306 32.808 32.500 0.004 0.000 0.840 100 K HN 0.375 nan 8.250 nan 0.000 0.514 101 E N 0.508 120.716 120.200 0.014 0.000 2.076 101 E HA -0.111 4.238 4.350 -0.000 0.000 0.190 101 E C 1.912 178.521 176.600 0.016 0.000 0.979 101 E CA 1.047 57.455 56.400 0.014 0.000 0.807 101 E CB 0.029 29.743 29.700 0.024 0.000 0.761 101 E HN 0.137 nan 8.360 nan 0.000 0.454 102 V N 0.003 119.929 119.914 0.020 0.000 2.490 102 V HA -0.249 3.870 4.120 -0.000 0.000 0.250 102 V C 1.592 177.695 176.094 0.015 0.000 1.061 102 V CA 1.829 64.142 62.300 0.022 0.000 1.064 102 V CB -0.489 31.348 31.823 0.023 0.000 0.670 102 V HN 0.066 nan 8.190 nan 0.000 0.461 103 D N 0.240 120.646 120.400 0.010 0.000 2.127 103 D HA -0.314 4.326 4.640 -0.000 0.000 0.190 103 D C 2.048 178.351 176.300 0.006 0.000 1.000 103 D CA 2.613 56.616 54.000 0.006 0.000 0.839 103 D CB -0.198 40.604 40.800 0.003 0.000 0.955 103 D HN 0.554 nan 8.370 nan 0.000 0.446 104 M N -0.046 119.558 119.600 0.006 0.000 2.108 104 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 104 M C 2.165 178.470 176.300 0.009 0.000 1.066 104 M CA 1.298 56.601 55.300 0.005 0.000 1.107 104 M CB -0.021 32.581 32.600 0.003 0.000 1.356 104 M HN -0.026 nan 8.290 nan 0.000 0.406 105 M N 0.066 119.675 119.600 0.015 0.000 2.175 105 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 105 M C 1.900 178.209 176.300 0.016 0.000 1.063 105 M CA 1.823 57.136 55.300 0.020 0.000 1.119 105 M CB -0.422 32.196 32.600 0.030 0.000 1.377 105 M HN 0.216 nan 8.290 nan 0.000 0.415 106 K N 0.011 120.418 120.400 0.013 0.000 2.002 106 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 106 K C 1.788 178.390 176.600 0.004 0.000 1.048 106 K CA 2.100 58.392 56.287 0.008 0.000 0.930 106 K CB -0.271 32.232 32.500 0.005 0.000 0.714 106 K HN 0.507 nan 8.250 nan 0.000 0.438 107 E N -0.054 120.147 120.200 0.002 0.000 2.068 107 E HA -0.277 4.072 4.350 -0.000 0.000 0.207 107 E C 1.914 178.512 176.600 -0.003 0.000 1.032 107 E CA 1.797 58.197 56.400 -0.001 0.000 0.839 107 E CB -0.288 29.413 29.700 0.000 0.000 0.758 107 E HN 0.495 nan 8.360 nan 0.000 0.457 108 A N 0.631 123.451 122.820 -0.000 0.000 2.121 108 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 108 A C 2.088 179.663 177.584 -0.014 0.000 1.154 108 A CA 0.753 52.788 52.037 -0.004 0.000 0.679 108 A CB -0.334 18.669 19.000 0.005 0.000 0.795 108 A HN 0.138 nan 8.150 nan 0.000 0.458 109 L N -1.159 120.059 121.223 -0.008 0.000 2.179 109 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 109 L C 2.367 179.224 176.870 -0.022 0.000 1.096 109 L CA 1.065 55.897 54.840 -0.014 0.000 0.779 109 L CB -0.520 41.542 42.059 0.004 0.000 0.922 109 L HN 0.473 nan 8.230 nan 0.000 0.443 110 E N 0.510 120.701 120.200 -0.015 0.000 2.107 110 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 110 E C 1.862 178.449 176.600 -0.022 0.000 0.982 110 E CA 0.754 57.145 56.400 -0.015 0.000 0.809 110 E CB 0.157 29.852 29.700 -0.009 0.000 0.756 110 E HN 0.382 nan 8.360 nan 0.000 0.459 111 K N 0.372 120.757 120.400 -0.026 0.000 2.515 111 K HA -0.018 4.301 4.320 -0.000 0.000 0.196 111 K C 1.486 178.055 176.600 -0.052 0.000 1.038 111 K CA 0.481 56.750 56.287 -0.029 0.000 0.967 111 K CB 0.201 32.687 32.500 -0.023 0.000 0.780 111 K HN 0.167 nan 8.250 nan 0.000 0.483 112 L N 0.015 121.195 121.223 -0.072 0.000 2.640 112 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 112 L C -0.119 176.703 176.870 -0.080 0.000 1.123 112 L CA 0.114 54.881 54.840 -0.122 0.000 0.900 112 L CB -0.098 41.850 42.059 -0.185 0.000 1.146 112 L HN 0.194 nan 8.230 nan 0.000 0.484 113 Q N 0.469 120.242 119.800 -0.045 0.000 2.487 113 Q HA -0.156 4.184 4.340 -0.000 0.000 0.279 113 Q C -0.428 175.562 176.000 -0.017 0.000 1.228 113 Q CA 0.472 56.260 55.803 -0.025 0.000 0.873 113 Q CB -1.540 27.185 28.738 -0.020 0.000 1.260 113 Q HN 0.435 nan 8.270 nan 0.000 0.471 114 L N 0.774 121.987 121.223 -0.016 0.000 2.379 114 L HA 0.330 4.670 4.340 -0.000 0.000 0.269 114 L C 0.710 177.586 176.870 0.010 0.000 1.084 114 L CA -0.958 53.882 54.840 0.001 0.000 0.802 114 L CB 0.649 42.710 42.059 0.003 0.000 1.175 114 L HN 0.144 nan 8.230 nan 0.000 0.448 115 N N 3.181 121.894 118.700 0.023 0.000 2.452 115 N HA 0.172 4.912 4.740 -0.000 0.000 0.266 115 N C -0.536 174.984 175.510 0.017 0.000 1.209 115 N CA -0.031 53.030 53.050 0.019 0.000 0.929 115 N CB 0.772 39.275 38.487 0.028 0.000 1.063 115 N HN 0.287 nan 8.380 nan 0.000 0.472 116 I N 2.329 122.899 120.570 0.001 0.000 2.336 116 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 116 I C -0.014 176.086 176.117 -0.027 0.000 0.991 116 I CA -0.757 60.539 61.300 -0.006 0.000 1.227 116 I CB 1.201 39.197 38.000 -0.006 0.000 1.366 116 I HN 0.091 nan 8.210 nan 0.000 0.466 117 V N 6.280 126.167 119.914 -0.045 0.000 2.407 117 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 117 V C 0.105 176.162 176.094 -0.061 0.000 1.018 117 V CA -0.851 61.404 62.300 -0.075 0.000 0.842 117 V CB 1.641 33.378 31.823 -0.143 0.000 0.996 117 V HN 0.654 nan 8.190 nan 0.000 0.426 118 E N 3.837 124.009 120.200 -0.046 0.000 2.259 118 E HA 0.336 4.686 4.350 -0.000 0.000 0.281 118 E C -0.247 176.328 176.600 -0.042 0.000 1.027 118 E CA -0.364 56.016 56.400 -0.034 0.000 0.838 118 E CB 1.563 31.250 29.700 -0.022 0.000 1.066 118 E HN 0.644 nan 8.360 nan 0.000 0.401 119 M N 4.775 124.354 119.600 -0.035 0.000 2.201 119 M HA 0.091 4.571 4.480 -0.000 0.000 0.345 119 M C 0.131 176.418 176.300 -0.022 0.000 1.352 119 M CA -0.005 55.274 55.300 -0.035 0.000 1.218 119 M CB 0.203 32.785 32.600 -0.030 0.000 1.512 119 M HN 0.291 nan 8.290 nan 0.000 0.447 120 K N 1.675 122.061 120.400 -0.024 0.000 2.354 120 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 120 K C 0.032 176.623 176.600 -0.014 0.000 1.045 120 K CA 0.126 56.403 56.287 -0.017 0.000 1.026 120 K CB 0.197 32.687 32.500 -0.018 0.000 0.866 120 K HN 0.667 nan 8.250 nan 0.000 0.530 121 D N 2.865 123.254 120.400 -0.018 0.000 2.502 121 D HA -0.117 4.523 4.640 -0.000 0.000 0.249 121 D C 0.756 177.050 176.300 -0.010 0.000 1.188 121 D CA 0.500 54.491 54.000 -0.015 0.000 0.890 121 D CB 0.776 41.565 40.800 -0.019 0.000 1.140 121 D HN 0.181 nan 8.370 nan 0.000 0.505 122 E N 3.269 123.465 120.200 -0.007 0.000 2.463 122 E HA -0.165 4.184 4.350 -0.000 0.000 0.201 122 E C 0.470 177.069 176.600 -0.002 0.000 1.045 122 E CA 0.580 56.978 56.400 -0.003 0.000 0.872 122 E CB 0.283 29.981 29.700 -0.003 0.000 0.797 122 E HN 0.393 nan 8.360 nan 0.000 0.538 123 N N -0.262 118.435 118.700 -0.004 0.000 2.250 123 N HA 0.094 4.834 4.740 -0.000 0.000 0.190 123 N C -0.451 175.057 175.510 -0.004 0.000 1.116 123 N CA 0.358 53.406 53.050 -0.003 0.000 0.881 123 N CB 1.019 39.503 38.487 -0.004 0.000 1.006 123 N HN 0.024 nan 8.380 nan 0.000 0.491 124 A N 1.248 124.064 122.820 -0.006 0.000 2.260 124 A HA 0.509 4.829 4.320 -0.000 0.000 0.308 124 A C 0.497 178.080 177.584 -0.003 0.000 1.254 124 A CA -0.361 51.672 52.037 -0.007 0.000 0.874 124 A CB 0.239 19.230 19.000 -0.015 0.000 1.153 124 A HN 0.150 nan 8.150 nan 0.000 0.527 125 T N 0.349 114.902 114.554 -0.000 0.000 2.940 125 T HA 0.744 5.094 4.350 -0.000 0.000 0.288 125 T C -0.585 174.116 174.700 0.002 0.000 1.033 125 T CA -0.735 61.368 62.100 0.005 0.000 1.033 125 T CB 1.262 70.136 68.868 0.010 0.000 1.079 125 T HN 1.093 nan 8.240 nan 0.000 0.496 126 L N 1.222 122.452 121.223 0.012 0.000 2.641 126 L HA 0.478 4.818 4.340 -0.000 0.000 0.261 126 L C -2.061 174.833 176.870 0.039 0.000 0.926 126 L CA -0.664 54.184 54.840 0.013 0.000 0.917 126 L CB 2.094 44.161 42.059 0.014 0.000 1.361 126 L HN 0.651 nan 8.230 nan 0.000 0.417 127 D N 3.010 123.436 120.400 0.043 0.000 2.280 127 D HA 0.372 5.012 4.640 -0.000 0.000 0.236 127 D C 1.051 177.417 176.300 0.110 0.000 1.082 127 D CA 0.395 54.460 54.000 0.108 0.000 0.834 127 D CB 2.222 43.158 40.800 0.227 0.000 1.100 127 D HN 0.719 nan 8.370 nan 0.000 0.486 128 G N 2.361 111.231 108.800 0.116 0.000 2.517 128 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.222 128 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.222 128 G C 1.473 176.451 174.900 0.130 0.000 1.109 128 G CA 0.884 46.056 45.100 0.121 0.000 0.746 128 G HN 0.580 nan 8.290 nan 0.000 0.576 129 G N -0.128 108.768 108.800 0.159 0.000 2.509 129 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 129 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 129 G C 1.235 176.221 174.900 0.144 0.000 1.124 129 G CA 0.835 46.031 45.100 0.160 0.000 0.776 129 G HN 0.348 nan 8.290 nan 0.000 0.547 130 D N -0.163 120.299 120.400 0.102 0.000 2.340 130 D HA 0.097 4.737 4.640 -0.000 0.000 0.220 130 D C 0.214 176.546 176.300 0.054 0.000 1.039 130 D CA 0.194 54.193 54.000 -0.003 0.000 0.866 130 D CB 0.778 41.509 40.800 -0.115 0.000 0.913 130 D HN 0.053 nan 8.370 nan 0.000 0.523 131 V N 2.198 122.176 119.914 0.107 0.000 2.334 131 V HA 0.207 4.327 4.120 -0.000 0.000 0.281 131 V C -0.275 175.933 176.094 0.190 0.000 1.016 131 V CA -0.863 61.547 62.300 0.183 0.000 0.832 131 V CB 1.950 33.912 31.823 0.232 0.000 0.999 131 V HN -0.071 nan 8.190 nan 0.000 0.439 132 L N 6.328 127.674 121.223 0.205 0.000 2.282 132 L HA 0.609 4.949 4.340 -0.000 0.000 0.288 132 L C -0.962 176.037 176.870 0.215 0.000 1.033 132 L CA -0.116 54.828 54.840 0.172 0.000 0.807 132 L CB 1.052 43.171 42.059 0.101 0.000 1.209 132 L HN 0.541 nan 8.230 nan 0.000 0.423 133 F N 3.693 123.600 119.950 -0.071 0.000 2.375 133 F HA 0.354 4.881 4.527 -0.000 0.000 0.361 133 F C 1.129 176.870 175.800 -0.098 0.000 1.117 133 F CA -0.305 57.474 58.000 -0.368 0.000 1.037 133 F CB 1.368 39.933 39.000 -0.725 0.000 1.192 133 F HN 0.691 nan 8.300 nan 0.000 0.452 134 T N 1.279 115.446 114.554 -0.645 0.000 3.113 134 T HA 0.263 4.612 4.350 -0.000 0.000 0.256 134 T C 1.594 176.049 174.700 -0.408 0.000 1.131 134 T CA 0.659 62.549 62.100 -0.350 0.000 1.074 134 T CB -0.254 68.557 68.868 -0.094 0.000 0.944 134 T HN 1.381 nan 8.240 nan 0.000 0.516 135 G N 1.590 109.686 108.800 -1.174 0.000 2.268 135 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.240 135 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.240 135 G C 1.124 175.869 174.900 -0.258 0.000 1.010 135 G CA 0.345 45.195 45.100 -0.417 0.000 0.618 135 G HN 0.546 nan 8.290 nan 0.000 0.516 136 R N 0.834 121.181 120.500 -0.254 0.000 2.250 136 R HA 0.382 4.721 4.340 -0.000 0.000 0.194 136 R C 0.931 177.287 176.300 0.093 0.000 0.927 136 R CA 1.241 57.372 56.100 0.051 0.000 1.052 136 R CB 0.321 30.719 30.300 0.163 0.000 1.055 136 R HN 0.743 nan 8.270 nan 0.000 0.537 137 E N -1.559 118.514 120.200 -0.211 0.000 2.435 137 E HA 0.174 4.524 4.350 -0.000 0.000 0.277 137 E C -1.348 175.061 176.600 -0.319 0.000 1.106 137 E CA -0.855 55.479 56.400 -0.109 0.000 0.868 137 E CB 0.627 30.296 29.700 -0.052 0.000 1.454 137 E HN -0.204 nan 8.360 nan 0.000 0.452 138 F N 0.355 120.252 119.950 -0.088 0.000 2.443 138 F HA 0.580 5.107 4.527 -0.000 0.000 0.335 138 F C -0.567 175.040 175.800 -0.322 0.000 1.104 138 F CA -0.573 57.415 58.000 -0.019 0.000 1.013 138 F CB 1.186 40.247 39.000 0.101 0.000 1.136 138 F HN 0.294 nan 8.300 nan 0.000 0.470 139 F N 1.539 121.611 119.950 0.204 0.000 2.522 139 F HA 0.739 5.266 4.527 -0.000 0.000 0.324 139 F C -0.629 175.250 175.800 0.133 0.000 1.077 139 F CA -1.155 56.915 58.000 0.116 0.000 0.944 139 F CB 1.948 40.952 39.000 0.006 0.000 1.175 139 F HN -0.035 nan 8.300 nan 0.000 0.468 140 V N 1.714 121.780 119.914 0.254 0.000 2.488 140 V HA 0.483 4.603 4.120 -0.000 0.000 0.293 140 V C 0.137 176.291 176.094 0.100 0.000 1.027 140 V CA -1.154 61.240 62.300 0.157 0.000 0.862 140 V CB 1.407 33.298 31.823 0.114 0.000 1.008 140 V HN 0.952 nan 8.190 nan 0.000 0.428 141 G N 4.790 113.622 108.800 0.054 0.000 2.299 141 G HA2 0.352 4.312 3.960 -0.000 0.000 0.256 141 G HA3 0.352 4.312 3.960 -0.000 0.000 0.256 141 G C -0.208 174.687 174.900 -0.008 0.000 1.259 141 G CA -0.206 44.904 45.100 0.017 0.000 0.943 141 G HN 0.654 nan 8.290 nan 0.000 0.479 142 L N 3.392 124.624 121.223 0.015 0.000 2.312 142 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 142 L C 0.763 177.627 176.870 -0.011 0.000 1.091 142 L CA -0.296 54.545 54.840 0.001 0.000 0.846 142 L CB 0.211 42.282 42.059 0.020 0.000 1.219 142 L HN 0.728 nan 8.230 nan 0.000 0.439 143 S N 1.796 117.465 115.700 -0.051 0.000 2.900 143 S HA 0.445 4.915 4.470 -0.000 0.000 0.320 143 S C 0.448 175.023 174.600 -0.042 0.000 1.130 143 S CA -0.901 57.266 58.200 -0.056 0.000 0.863 143 S CB 1.584 64.696 63.200 -0.146 0.000 1.295 143 S HN 0.289 nan 8.310 nan 0.000 0.596 144 K N 0.211 120.600 120.400 -0.018 0.000 2.555 144 K HA 0.283 4.603 4.320 -0.000 0.000 0.193 144 K C 1.510 178.117 176.600 0.010 0.000 1.032 144 K CA 0.560 56.854 56.287 0.011 0.000 1.004 144 K CB -0.065 32.459 32.500 0.041 0.000 0.804 144 K HN 0.342 nan 8.250 nan 0.000 0.496 145 R N -1.328 119.149 120.500 -0.038 0.000 2.369 145 R HA 0.193 4.533 4.340 -0.000 0.000 0.210 145 R C -0.164 176.111 176.300 -0.042 0.000 0.881 145 R CA 0.350 56.441 56.100 -0.015 0.000 1.031 145 R CB 0.954 31.282 30.300 0.047 0.000 1.184 145 R HN -0.081 nan 8.270 nan 0.000 0.581 146 T N 2.701 117.206 114.554 -0.081 0.000 2.840 146 T HA 0.297 4.647 4.350 -0.000 0.000 0.287 146 T C -0.479 174.203 174.700 -0.031 0.000 0.991 146 T CA -0.872 61.196 62.100 -0.055 0.000 0.964 146 T CB 1.616 70.437 68.868 -0.078 0.000 0.954 146 T HN 0.196 nan 8.240 nan 0.000 0.438 147 N N 1.753 120.444 118.700 -0.015 0.000 2.525 147 N HA 0.353 5.092 4.740 -0.000 0.000 0.288 147 N C 1.027 176.535 175.510 -0.003 0.000 1.242 147 N CA -0.931 52.115 53.050 -0.007 0.000 0.905 147 N CB 0.650 39.135 38.487 -0.003 0.000 1.258 147 N HN 0.228 nan 8.380 nan 0.000 0.551 148 Q N -0.361 119.439 119.800 0.001 0.000 2.077 148 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 148 Q C 1.736 177.734 176.000 -0.003 0.000 0.989 148 Q CA 1.873 57.678 55.803 0.003 0.000 0.853 148 Q CB -0.228 28.513 28.738 0.005 0.000 0.907 148 Q HN 0.625 nan 8.270 nan 0.000 0.418 149 R N -0.543 119.954 120.500 -0.006 0.000 2.152 149 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 149 R C 1.890 178.179 176.300 -0.017 0.000 1.117 149 R CA 1.681 57.774 56.100 -0.011 0.000 0.981 149 R CB -0.926 29.368 30.300 -0.010 0.000 0.870 149 R HN 0.392 nan 8.270 nan 0.000 0.451 150 G N -0.767 108.025 108.800 -0.014 0.000 2.395 150 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 150 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 150 G C 1.517 176.404 174.900 -0.022 0.000 1.177 150 G CA 0.537 45.626 45.100 -0.018 0.000 0.794 150 G HN 0.425 nan 8.290 nan 0.000 0.532 151 A N 0.889 123.703 122.820 -0.011 0.000 1.972 151 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 151 A C 2.121 179.691 177.584 -0.022 0.000 1.169 151 A CA 1.970 54.003 52.037 -0.008 0.000 0.635 151 A CB -0.368 18.639 19.000 0.012 0.000 0.810 151 A HN 0.469 nan 8.150 nan 0.000 0.446 152 E N -0.225 119.962 120.200 -0.022 0.000 2.031 152 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 152 E C 1.893 178.461 176.600 -0.053 0.000 0.994 152 E CA 1.381 57.764 56.400 -0.028 0.000 0.800 152 E CB -0.296 29.392 29.700 -0.021 0.000 0.752 152 E HN 0.684 nan 8.360 nan 0.000 0.447 153 I N 1.032 121.565 120.570 -0.062 0.000 2.286 153 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 153 I C 2.613 178.641 176.117 -0.149 0.000 1.115 153 I CA 0.742 61.987 61.300 -0.092 0.000 1.392 153 I CB -0.184 37.769 38.000 -0.079 0.000 1.065 153 I HN 0.168 nan 8.210 nan 0.000 0.418 154 L N 0.879 122.022 121.223 -0.133 0.000 2.056 154 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 154 L C 2.729 179.468 176.870 -0.218 0.000 1.078 154 L CA 1.626 56.352 54.840 -0.190 0.000 0.749 154 L CB -0.304 41.697 42.059 -0.096 0.000 0.901 154 L HN 0.181 nan 8.230 nan 0.000 0.433 155 A N -0.461 122.285 122.820 -0.123 0.000 1.865 155 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 155 A C 2.143 179.678 177.584 -0.083 0.000 1.191 155 A CA 2.044 54.040 52.037 -0.069 0.000 0.623 155 A CB -1.046 17.939 19.000 -0.025 0.000 0.826 155 A HN 0.595 nan 8.150 nan 0.000 0.444 156 D N -0.967 119.369 120.400 -0.107 0.000 2.182 156 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 156 D C 1.782 177.983 176.300 -0.165 0.000 0.986 156 D CA 1.818 55.755 54.000 -0.105 0.000 0.847 156 D CB -0.000 40.741 40.800 -0.098 0.000 0.942 156 D HN 0.439 nan 8.370 nan 0.000 0.467 157 T N -0.724 113.639 114.554 -0.318 0.000 2.809 157 T HA -0.038 4.312 4.350 -0.000 0.000 0.260 157 T C 0.862 175.267 174.700 -0.491 0.000 1.039 157 T CA 0.584 62.368 62.100 -0.527 0.000 1.141 157 T CB -0.168 68.157 68.868 -0.905 0.000 0.869 157 T HN 0.097 nan 8.240 nan 0.000 0.437 158 F N 1.837 121.753 119.950 -0.056 0.000 2.461 158 F HA 0.419 4.946 4.527 -0.000 0.000 0.321 158 F C 1.343 177.202 175.800 0.097 0.000 1.203 158 F CA -0.919 57.110 58.000 0.048 0.000 1.238 158 F CB 0.447 39.478 39.000 0.053 0.000 1.528 158 F HN -0.247 nan 8.300 nan 0.000 0.554 159 K N 0.343 120.835 120.400 0.154 0.000 2.209 159 K HA -0.125 4.194 4.320 -0.000 0.000 0.204 159 K C 0.743 177.407 176.600 0.106 0.000 1.048 159 K CA 1.045 57.393 56.287 0.102 0.000 0.940 159 K CB -0.062 32.462 32.500 0.041 0.000 0.729 159 K HN 0.459 nan 8.250 nan 0.000 0.451 160 D N -0.579 119.872 120.400 0.086 0.000 2.338 160 D HA -0.027 4.613 4.640 -0.000 0.000 0.239 160 D C -0.187 175.968 176.300 -0.242 0.000 1.095 160 D CA 0.491 54.438 54.000 -0.088 0.000 0.888 160 D CB -0.191 40.503 40.800 -0.176 0.000 0.899 160 D HN 0.165 nan 8.370 nan 0.000 0.525 161 Y N -0.375 120.074 120.300 0.249 0.000 2.524 161 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 161 Y C -0.082 175.976 175.900 0.263 0.000 1.005 161 Y CA -1.449 56.839 58.100 0.313 0.000 1.025 161 Y CB 1.698 40.487 38.460 0.547 0.000 1.275 161 Y HN -0.210 nan 8.280 nan 0.000 0.460 162 A N 1.968 125.016 122.820 0.380 0.000 2.310 162 A HA 0.729 5.049 4.320 -0.000 0.000 0.299 162 A C -1.145 176.554 177.584 0.191 0.000 1.147 162 A CA -0.503 51.663 52.037 0.216 0.000 0.818 162 A CB 0.548 19.625 19.000 0.129 0.000 1.096 162 A HN 0.488 nan 8.150 nan 0.000 0.495 163 V N 2.516 122.498 119.914 0.113 0.000 2.444 163 V HA 0.500 4.619 4.120 -0.000 0.000 0.294 163 V C -0.090 176.008 176.094 0.007 0.000 1.022 163 V CA -0.339 62.005 62.300 0.073 0.000 0.850 163 V CB 1.710 33.575 31.823 0.070 0.000 0.992 163 V HN 0.999 nan 8.190 nan 0.000 0.426 164 S N 2.498 118.162 115.700 -0.060 0.000 2.607 164 S HA 0.806 5.276 4.470 -0.000 0.000 0.303 164 S C 0.028 174.693 174.600 0.110 0.000 1.086 164 S CA -0.752 57.462 58.200 0.024 0.000 0.995 164 S CB 2.074 65.301 63.200 0.046 0.000 1.084 164 S HN 0.900 nan 8.310 nan 0.000 0.507 165 T N -1.805 112.822 114.554 0.121 0.000 2.952 165 T HA 0.795 5.145 4.350 -0.000 0.000 0.286 165 T C -0.617 174.169 174.700 0.143 0.000 1.024 165 T CA -0.893 61.282 62.100 0.124 0.000 1.029 165 T CB 1.439 70.352 68.868 0.076 0.000 1.094 165 T HN 0.981 nan 8.240 nan 0.000 0.515 166 V N 1.308 121.294 119.914 0.120 0.000 2.737 166 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 166 V C -3.200 172.946 176.094 0.086 0.000 1.163 166 V CA -2.097 60.267 62.300 0.106 0.000 0.925 166 V CB 2.186 34.080 31.823 0.117 0.000 1.037 166 V HN 0.838 nan 8.190 nan 0.000 0.433 167 P HA 0.256 nan 4.420 nan 0.000 0.269 167 P C -0.497 176.852 177.300 0.082 0.000 1.252 167 P CA 0.247 63.381 63.100 0.057 0.000 0.780 167 P CB 0.875 32.598 31.700 0.039 0.000 0.829 168 V N 3.516 123.486 119.914 0.092 0.000 2.567 168 V HA 0.662 4.782 4.120 -0.000 0.000 0.289 168 V C 0.568 176.715 176.094 0.088 0.000 1.049 168 V CA -0.375 62.012 62.300 0.145 0.000 0.969 168 V CB 1.236 33.151 31.823 0.155 0.000 0.995 168 V HN 0.595 nan 8.190 nan 0.000 0.471 169 A N 2.407 125.279 122.820 0.087 0.000 2.413 169 A HA 0.751 5.071 4.320 -0.000 0.000 0.307 169 A C -0.282 177.336 177.584 0.057 0.000 1.087 169 A CA -0.425 51.642 52.037 0.050 0.000 0.750 169 A CB 1.050 20.061 19.000 0.019 0.000 1.296 169 A HN 0.888 nan 8.150 nan 0.000 0.423 170 D N 0.311 120.738 120.400 0.044 0.000 2.873 170 D HA -0.144 4.496 4.640 -0.000 0.000 0.228 170 D C 0.854 177.191 176.300 0.061 0.000 1.122 170 D CA 2.297 56.322 54.000 0.042 0.000 0.758 170 D CB -1.565 39.252 40.800 0.028 0.000 1.094 170 D HN 2.170 nan 8.370 nan 0.000 0.434 171 G N -0.371 108.476 108.800 0.078 0.000 2.249 171 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 171 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 171 G C 0.317 175.306 174.900 0.148 0.000 1.036 171 G CA 0.653 45.817 45.100 0.106 0.000 0.824 171 G HN 0.504 nan 8.290 nan 0.000 0.504 172 L N -0.739 120.589 121.223 0.175 0.000 2.387 172 L HA 0.659 4.999 4.340 -0.000 0.000 0.266 172 L C 0.611 177.684 176.870 0.339 0.000 1.059 172 L CA -1.146 53.832 54.840 0.230 0.000 0.801 172 L CB 1.175 43.386 42.059 0.253 0.000 1.223 172 L HN 0.177 nan 8.230 nan 0.000 0.456 173 H N 0.266 119.346 119.070 0.016 0.000 2.533 173 H HA 0.176 4.732 4.556 -0.000 0.000 0.343 173 H C 0.402 175.627 175.328 -0.171 0.000 1.160 173 H CA -0.645 55.378 56.048 -0.042 0.000 1.218 173 H CB 1.747 31.472 29.762 -0.061 0.000 1.566 173 H HN 0.431 nan 8.280 nan 0.000 0.522 174 L N 1.478 122.623 121.223 -0.130 0.000 2.081 174 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 174 L C 0.996 177.487 176.870 -0.632 0.000 1.080 174 L CA 1.930 56.537 54.840 -0.387 0.000 0.754 174 L CB -0.193 41.768 42.059 -0.163 0.000 0.893 174 L HN 0.456 nan 8.230 nan 0.000 0.433 175 K N -0.944 119.278 120.400 -0.296 0.000 2.596 175 K HA 0.167 4.487 4.320 -0.000 0.000 0.211 175 K C 1.371 177.846 176.600 -0.209 0.000 1.046 175 K CA 0.253 56.393 56.287 -0.244 0.000 1.202 175 K CB 0.188 32.641 32.500 -0.078 0.000 0.925 175 K HN 0.277 nan 8.250 nan 0.000 0.486 176 S N 0.287 115.817 115.700 -0.284 0.000 2.503 176 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 176 S C 0.747 175.345 174.600 -0.004 0.000 0.999 176 S CA 0.219 58.364 58.200 -0.091 0.000 0.914 176 S CB 0.096 63.319 63.200 0.038 0.000 0.782 176 S HN 0.470 nan 8.310 nan 0.000 0.520 177 F N 0.513 120.459 119.950 -0.007 0.000 2.775 177 F HA 0.614 5.141 4.527 -0.001 0.000 0.313 177 F C 0.141 175.922 175.800 -0.031 0.000 1.121 177 F CA -1.592 56.391 58.000 -0.028 0.000 1.206 177 F CB -0.504 38.473 39.000 -0.037 0.000 1.052 177 F HN 0.214 nan 8.300 nan 0.000 0.524 178 C N -0.315 118.895 119.300 -0.150 0.000 3.275 178 C HA 0.893 5.353 4.460 -0.000 0.000 0.340 178 C C -0.699 174.249 174.990 -0.070 0.000 1.366 178 C CA -0.335 58.633 59.018 -0.083 0.000 1.227 178 C CB 1.420 29.099 27.740 -0.102 0.000 1.512 178 C HN 0.948 nan 8.230 nan 0.000 0.461 179 S N 0.942 116.628 115.700 -0.024 0.000 2.645 179 S HA 0.590 5.060 4.470 -0.000 0.000 0.268 179 S C -1.261 173.358 174.600 0.032 0.000 1.110 179 S CA -0.779 57.430 58.200 0.016 0.000 0.823 179 S CB 0.592 63.830 63.200 0.064 0.000 1.091 179 S HN 1.174 nan 8.310 nan 0.000 0.466 180 M N 1.761 121.410 119.600 0.081 0.000 2.227 180 M HA 0.437 4.916 4.480 -0.000 0.000 0.349 180 M C 1.039 177.419 176.300 0.134 0.000 1.443 180 M CA -0.191 55.158 55.300 0.082 0.000 1.110 180 M CB 0.061 32.801 32.600 0.233 0.000 1.773 180 M HN 1.050 nan 8.290 nan 0.000 0.463 181 A N 2.511 125.344 122.820 0.021 0.000 2.387 181 A HA 0.597 4.916 4.320 -0.000 0.000 0.234 181 A C 0.874 178.403 177.584 -0.091 0.000 1.253 181 A CA 0.456 52.523 52.037 0.050 0.000 0.894 181 A CB -0.093 18.895 19.000 -0.019 0.000 0.963 181 A HN 0.986 nan 8.150 nan 0.000 0.508 182 G N -0.520 108.010 108.800 -0.449 0.000 2.350 182 G HA2 0.328 4.288 3.960 -0.000 0.000 0.304 182 G HA3 0.328 4.288 3.960 -0.000 0.000 0.304 182 G C -3.536 170.882 174.900 -0.802 0.000 1.421 182 G CA -0.708 43.738 45.100 -1.090 0.000 0.934 182 G HN -0.088 nan 8.290 nan 0.000 0.632 183 P HA 0.081 nan 4.420 nan 0.000 0.256 183 P C 0.526 177.563 177.300 -0.439 0.000 1.173 183 P CA 0.970 63.647 63.100 -0.706 0.000 0.768 183 P CB 0.499 32.024 31.700 -0.292 0.000 0.758 184 N N 0.727 119.185 118.700 -0.405 0.000 2.909 184 N HA -0.194 4.546 4.740 -0.000 0.000 0.242 184 N C -0.821 174.661 175.510 -0.047 0.000 0.975 184 N CA 0.714 53.690 53.050 -0.124 0.000 0.921 184 N CB -1.414 36.972 38.487 -0.169 0.000 1.112 184 N HN 0.333 nan 8.380 nan 0.000 0.581 185 L N 1.524 122.650 121.223 -0.161 0.000 2.276 185 L HA 0.606 4.946 4.340 -0.000 0.000 0.286 185 L C -0.436 176.360 176.870 -0.124 0.000 1.024 185 L CA -0.591 54.173 54.840 -0.127 0.000 0.826 185 L CB 0.859 42.819 42.059 -0.165 0.000 1.211 185 L HN 0.127 nan 8.230 nan 0.000 0.422 186 I N 4.918 125.430 120.570 -0.098 0.000 2.354 186 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 186 I C 0.355 176.412 176.117 -0.100 0.000 0.989 186 I CA -0.746 60.478 61.300 -0.127 0.000 1.188 186 I CB 1.757 39.633 38.000 -0.205 0.000 1.342 186 I HN 0.737 nan 8.210 nan 0.000 0.457 187 A N 7.365 130.144 122.820 -0.068 0.000 2.396 187 A HA 0.519 4.839 4.320 -0.000 0.000 0.279 187 A C -0.628 176.930 177.584 -0.043 0.000 1.165 187 A CA -0.040 51.963 52.037 -0.056 0.000 0.824 187 A CB 0.104 19.122 19.000 0.031 0.000 1.100 187 A HN 0.554 nan 8.150 nan 0.000 0.516 188 I N 2.435 122.971 120.570 -0.057 0.000 2.465 188 I HA 0.607 4.777 4.170 -0.000 0.000 0.291 188 I C 0.677 176.786 176.117 -0.013 0.000 1.014 188 I CA -0.252 61.037 61.300 -0.018 0.000 1.093 188 I CB 1.763 39.739 38.000 -0.040 0.000 1.267 188 I HN 0.654 nan 8.210 nan 0.000 0.431 189 G N 3.916 112.740 108.800 0.041 0.000 2.569 189 G HA2 0.318 4.278 3.960 -0.000 0.000 0.249 189 G HA3 0.318 4.278 3.960 -0.000 0.000 0.249 189 G C 0.341 175.219 174.900 -0.037 0.000 1.216 189 G CA -0.207 44.899 45.100 0.010 0.000 0.845 189 G HN 0.678 nan 8.290 nan 0.000 0.568 190 S N -0.288 115.382 115.700 -0.050 0.000 2.501 190 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 190 S C 1.853 176.411 174.600 -0.070 0.000 0.997 190 S CA 0.418 58.583 58.200 -0.058 0.000 0.919 190 S CB -0.089 63.081 63.200 -0.049 0.000 0.778 190 S HN 0.925 nan 8.310 nan 0.000 0.523 191 S N 1.375 117.024 115.700 -0.084 0.000 2.596 191 S HA 0.203 4.673 4.470 -0.000 0.000 0.260 191 S C 0.919 175.441 174.600 -0.130 0.000 1.336 191 S CA -0.482 57.659 58.200 -0.099 0.000 0.993 191 S CB 0.615 63.752 63.200 -0.104 0.000 0.923 191 S HN 0.306 nan 8.310 nan 0.000 0.567 192 E N 0.562 120.690 120.200 -0.120 0.000 2.106 192 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 192 E C 2.192 178.685 176.600 -0.178 0.000 0.984 192 E CA 1.122 57.449 56.400 -0.122 0.000 0.806 192 E CB -0.274 29.372 29.700 -0.090 0.000 0.750 192 E HN 0.687 nan 8.360 nan 0.000 0.458 193 S N 0.243 115.801 115.700 -0.237 0.000 2.359 193 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 193 S C 2.003 176.281 174.600 -0.538 0.000 1.035 193 S CA 1.201 59.190 58.200 -0.352 0.000 1.018 193 S CB -0.148 62.811 63.200 -0.400 0.000 0.876 193 S HN 0.399 nan 8.310 nan 0.000 0.448 194 A N 1.250 123.696 122.820 -0.624 0.000 1.877 194 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 194 A C 2.149 179.596 177.584 -0.229 0.000 1.186 194 A CA 1.308 52.979 52.037 -0.611 0.000 0.620 194 A CB -0.673 18.152 19.000 -0.291 0.000 0.822 194 A HN 0.449 nan 8.150 nan 0.000 0.443 195 Q N -0.254 119.445 119.800 -0.169 0.000 2.061 195 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 195 Q C 2.127 178.070 176.000 -0.095 0.000 0.984 195 Q CA 1.978 57.718 55.803 -0.105 0.000 0.846 195 Q CB -0.433 28.251 28.738 -0.090 0.000 0.902 195 Q HN 0.822 nan 8.270 nan 0.000 0.421 196 K N 0.570 120.902 120.400 -0.113 0.000 2.020 196 K HA -0.163 4.156 4.320 -0.000 0.000 0.212 196 K C 2.038 178.600 176.600 -0.063 0.000 1.050 196 K CA 1.549 57.785 56.287 -0.084 0.000 0.929 196 K CB -0.191 32.255 32.500 -0.091 0.000 0.714 196 K HN 0.136 nan 8.250 nan 0.000 0.443 197 A N 1.110 123.890 122.820 -0.066 0.000 1.972 197 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 197 A C 2.096 179.664 177.584 -0.027 0.000 1.169 197 A CA 1.435 53.477 52.037 0.007 0.000 0.635 197 A CB -0.597 18.491 19.000 0.145 0.000 0.810 197 A HN 0.467 nan 8.150 nan 0.000 0.446 198 L N -0.164 121.030 121.223 -0.049 0.000 2.027 198 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 198 L C 2.185 178.982 176.870 -0.122 0.000 1.074 198 L CA 2.342 57.111 54.840 -0.118 0.000 0.745 198 L CB -0.414 41.589 42.059 -0.094 0.000 0.898 198 L HN 0.310 nan 8.230 nan 0.000 0.433 199 K N -0.174 120.180 120.400 -0.075 0.000 2.103 199 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 199 K C 2.121 178.697 176.600 -0.039 0.000 1.048 199 K CA 1.886 58.141 56.287 -0.053 0.000 0.930 199 K CB -0.392 32.084 32.500 -0.040 0.000 0.716 199 K HN 0.389 nan 8.250 nan 0.000 0.444 200 I N 0.868 121.417 120.570 -0.035 0.000 2.264 200 I HA -0.303 3.866 4.170 -0.000 0.000 0.248 200 I C 2.346 178.469 176.117 0.010 0.000 1.111 200 I CA 1.374 62.673 61.300 -0.002 0.000 1.382 200 I CB -0.097 37.912 38.000 0.014 0.000 1.060 200 I HN 0.225 nan 8.210 nan 0.000 0.418 201 M N -0.746 118.799 119.600 -0.092 0.000 2.236 201 M HA -0.160 4.320 4.480 -0.000 0.000 0.266 201 M C 2.275 178.553 176.300 -0.038 0.000 1.070 201 M CA 1.215 56.407 55.300 -0.181 0.000 1.137 201 M CB -0.284 31.757 32.600 -0.932 0.000 1.378 201 M HN 0.161 nan 8.290 nan 0.000 0.426 202 Q N 0.597 120.355 119.800 -0.070 0.000 2.135 202 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 202 Q C 1.947 177.973 176.000 0.043 0.000 0.981 202 Q CA 1.581 57.387 55.803 0.005 0.000 0.856 202 Q CB -0.410 28.319 28.738 -0.016 0.000 0.902 202 Q HN 0.648 nan 8.270 nan 0.000 0.425 203 Q N -0.071 119.753 119.800 0.041 0.000 1.967 203 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 203 Q C 2.041 178.090 176.000 0.083 0.000 0.985 203 Q CA 1.173 57.007 55.803 0.052 0.000 0.839 203 Q CB -0.158 28.607 28.738 0.044 0.000 0.906 203 Q HN 0.394 nan 8.270 nan 0.000 0.423 204 M N 0.553 120.229 119.600 0.127 0.000 2.706 204 M HA -0.040 4.439 4.480 -0.000 0.000 0.251 204 M C 0.641 177.036 176.300 0.159 0.000 1.070 204 M CA 0.216 55.606 55.300 0.150 0.000 1.073 204 M CB 0.087 32.809 32.600 0.203 0.000 1.449 204 M HN -0.078 nan 8.290 nan 0.000 0.531 205 S N 0.440 116.239 115.700 0.165 0.000 2.508 205 S HA 0.112 4.582 4.470 -0.000 0.000 0.284 205 S C 0.299 174.917 174.600 0.030 0.000 1.192 205 S CA -0.797 57.477 58.200 0.122 0.000 1.070 205 S CB 0.741 64.052 63.200 0.185 0.000 1.004 205 S HN 0.167 nan 8.310 nan 0.000 0.493 206 D N 3.588 124.031 120.400 0.072 0.000 2.490 206 D HA 0.171 4.811 4.640 -0.000 0.000 0.255 206 D C 0.291 176.726 176.300 0.224 0.000 1.248 206 D CA 0.801 54.886 54.000 0.141 0.000 0.887 206 D CB -0.521 40.384 40.800 0.175 0.000 0.978 206 D HN 0.828 nan 8.370 nan 0.000 0.491 207 H N -3.318 115.759 119.070 0.012 0.000 2.826 207 H HA 0.199 4.755 4.556 -0.000 0.000 0.255 207 H C -0.814 174.474 175.328 -0.065 0.000 1.441 207 H CA -1.136 54.877 56.048 -0.057 0.000 1.108 207 H CB 0.725 30.406 29.762 -0.134 0.000 1.754 207 H HN -0.172 nan 8.280 nan 0.000 0.500 208 R N 1.045 121.520 120.500 -0.042 0.000 2.536 208 R HA 0.440 4.780 4.340 -0.000 0.000 0.279 208 R C -1.585 174.598 176.300 -0.195 0.000 1.001 208 R CA -0.475 55.582 56.100 -0.072 0.000 1.027 208 R CB 0.678 30.969 30.300 -0.016 0.000 1.096 208 R HN 0.700 nan 8.270 nan 0.000 0.502 209 Y N 0.927 121.194 120.300 -0.054 0.000 2.446 209 Y HA 0.273 4.823 4.550 0.000 0.000 0.345 209 Y C 0.324 176.181 175.900 -0.071 0.000 0.984 209 Y CA -0.572 57.493 58.100 -0.059 0.000 1.058 209 Y CB 1.802 40.196 38.460 -0.110 0.000 1.220 209 Y HN 0.528 nan 8.280 nan 0.000 0.455 210 D N 2.227 122.666 120.400 0.066 0.000 2.377 210 D HA 0.222 4.862 4.640 -0.000 0.000 0.245 210 D C -0.577 175.718 176.300 -0.009 0.000 1.196 210 D CA -0.170 53.833 54.000 0.006 0.000 0.962 210 D CB 1.161 41.944 40.800 -0.028 0.000 1.127 210 D HN 0.555 nan 8.370 nan 0.000 0.471 211 K N -0.068 120.307 120.400 -0.042 0.000 2.565 211 K HA 0.452 4.772 4.320 -0.000 0.000 0.249 211 K C -1.617 174.930 176.600 -0.089 0.000 0.958 211 K CA -0.863 55.385 56.287 -0.065 0.000 0.806 211 K CB 1.241 33.705 32.500 -0.060 0.000 1.194 211 K HN 0.150 nan 8.250 nan 0.000 0.434 212 L N 3.199 124.351 121.223 -0.118 0.000 2.272 212 L HA 0.338 4.678 4.340 -0.000 0.000 0.284 212 L C -0.911 175.857 176.870 -0.171 0.000 1.045 212 L CA 0.349 55.091 54.840 -0.164 0.000 0.842 212 L CB 1.260 43.182 42.059 -0.227 0.000 1.224 212 L HN 0.796 nan 8.230 nan 0.000 0.430 213 T N 4.710 119.178 114.554 -0.143 0.000 2.832 213 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 213 T C -0.204 174.406 174.700 -0.151 0.000 0.968 213 T CA -0.224 61.803 62.100 -0.122 0.000 1.107 213 T CB 0.944 69.759 68.868 -0.088 0.000 0.916 213 T HN 0.498 nan 8.240 nan 0.000 0.517 214 V N 2.335 122.172 119.914 -0.128 0.000 2.715 214 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 214 V C -2.065 173.989 176.094 -0.067 0.000 1.054 214 V CA -2.428 59.801 62.300 -0.118 0.000 0.928 214 V CB 1.897 33.655 31.823 -0.110 0.000 1.007 214 V HN 0.492 nan 8.190 nan 0.000 0.437 215 P HA 0.026 nan 4.420 nan 0.000 0.226 215 P C -0.144 177.133 177.300 -0.038 0.000 1.153 215 P CA 0.987 64.070 63.100 -0.029 0.000 0.777 215 P CB 0.263 31.962 31.700 -0.002 0.000 0.794 216 D N 0.286 120.647 120.400 -0.066 0.000 2.462 216 D HA 0.075 4.715 4.640 -0.000 0.000 0.245 216 D C 0.385 176.593 176.300 -0.153 0.000 1.122 216 D CA -0.392 53.523 54.000 -0.141 0.000 0.864 216 D CB 1.411 42.033 40.800 -0.296 0.000 1.098 216 D HN -0.228 nan 8.370 nan 0.000 0.541 217 D N 1.621 121.969 120.400 -0.086 0.000 2.204 217 D HA -0.212 4.428 4.640 -0.000 0.000 0.189 217 D C 2.033 178.312 176.300 -0.035 0.000 1.006 217 D CA 1.148 55.141 54.000 -0.011 0.000 0.855 217 D CB 0.122 40.944 40.800 0.036 0.000 0.946 217 D HN 0.492 nan 8.370 nan 0.000 0.448 218 I N 0.523 121.014 120.570 -0.132 0.000 2.194 218 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 218 I C 2.169 178.198 176.117 -0.147 0.000 1.093 218 I CA 1.207 62.427 61.300 -0.134 0.000 1.355 218 I CB -0.233 37.671 38.000 -0.160 0.000 1.046 218 I HN -0.015 nan 8.210 nan 0.000 0.413 219 A N 0.347 122.993 122.820 -0.291 0.000 2.209 219 A HA 0.104 4.423 4.320 -0.000 0.000 0.212 219 A C 2.312 179.980 177.584 0.140 0.000 1.158 219 A CA 1.151 53.139 52.037 -0.081 0.000 0.742 219 A CB -0.502 18.442 19.000 -0.093 0.000 0.790 219 A HN 0.434 nan 8.150 nan 0.000 0.472 220 A N -0.131 122.735 122.820 0.076 0.000 2.167 220 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 220 A C 1.099 178.756 177.584 0.122 0.000 1.151 220 A CA 0.338 52.446 52.037 0.119 0.000 0.735 220 A CB -0.309 18.731 19.000 0.067 0.000 0.802 220 A HN 0.468 nan 8.150 nan 0.000 0.467 221 N N 0.746 119.496 118.700 0.084 0.000 2.420 221 N HA 0.359 5.099 4.740 -0.000 0.000 0.249 221 N C -0.605 174.956 175.510 0.085 0.000 1.033 221 N CA 0.347 53.436 53.050 0.065 0.000 0.944 221 N CB 0.855 39.358 38.487 0.027 0.000 1.113 221 N HN 0.526 nan 8.380 nan 0.000 0.502 222 C N 2.646 122.007 119.300 0.102 0.000 3.323 222 C HA 0.668 5.128 4.460 -0.000 0.000 0.324 222 C C -0.653 174.405 174.990 0.114 0.000 1.428 222 C CA -1.036 58.029 59.018 0.079 0.000 1.368 222 C CB 0.477 28.245 27.740 0.046 0.000 1.731 222 C HN 0.562 nan 8.230 nan 0.000 0.455 223 I N 1.971 122.601 120.570 0.100 0.000 2.382 223 I HA 0.316 4.485 4.170 -0.000 0.000 0.285 223 I C -0.946 175.254 176.117 0.139 0.000 1.007 223 I CA -0.251 61.115 61.300 0.111 0.000 1.142 223 I CB 1.029 39.060 38.000 0.051 0.000 1.289 223 I HN 0.783 nan 8.210 nan 0.000 0.453 224 Y N 7.839 128.209 120.300 0.117 0.000 2.310 224 Y HA 0.721 5.271 4.550 -0.000 0.000 0.326 224 Y C -1.242 174.741 175.900 0.139 0.000 1.151 224 Y CA -0.303 57.897 58.100 0.167 0.000 1.195 224 Y CB 0.985 39.596 38.460 0.253 0.000 1.210 224 Y HN 0.433 nan 8.280 nan 0.000 0.483 225 L N 5.795 126.392 121.223 -1.042 0.000 2.482 225 L HA 0.308 4.648 4.340 -0.000 0.000 0.263 225 L C -1.176 175.247 176.870 -0.746 0.000 0.957 225 L CA -0.835 53.600 54.840 -0.676 0.000 0.836 225 L CB 2.086 43.968 42.059 -0.294 0.000 1.324 225 L HN 0.669 nan 8.230 nan 0.000 0.406 226 N N 3.965 122.472 118.700 -0.321 0.000 2.546 226 N HA 0.311 5.051 4.740 -0.000 0.000 0.238 226 N C -1.175 174.291 175.510 -0.072 0.000 0.984 226 N CA -0.457 52.541 53.050 -0.087 0.000 0.935 226 N CB 0.840 39.404 38.487 0.128 0.000 1.122 226 N HN 0.338 nan 8.380 nan 0.000 0.510 227 I N 4.285 124.805 120.570 -0.082 0.000 2.353 227 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 227 I C -1.946 174.141 176.117 -0.050 0.000 0.992 227 I CA -2.843 58.417 61.300 -0.067 0.000 1.268 227 I CB 0.751 38.709 38.000 -0.070 0.000 1.387 227 I HN 0.235 nan 8.210 nan 0.000 0.478 228 P HA 0.036 nan 4.420 nan 0.000 0.262 228 P C 0.380 177.659 177.300 -0.035 0.000 1.182 228 P CA 0.489 63.568 63.100 -0.035 0.000 0.761 228 P CB 0.176 31.857 31.700 -0.031 0.000 0.795 229 N N 0.850 119.530 118.700 -0.034 0.000 2.732 229 N HA -0.240 4.499 4.740 -0.000 0.000 0.250 229 N C 0.689 176.180 175.510 -0.031 0.000 1.097 229 N CA 0.734 53.766 53.050 -0.031 0.000 0.812 229 N CB -0.389 38.084 38.487 -0.025 0.000 1.148 229 N HN 0.525 nan 8.380 nan 0.000 0.572 230 K N -0.142 120.235 120.400 -0.037 0.000 2.403 230 K HA 0.200 4.520 4.320 -0.000 0.000 0.199 230 K C 1.490 178.064 176.600 -0.044 0.000 1.199 230 K CA 1.205 57.472 56.287 -0.034 0.000 0.924 230 K CB 0.516 32.996 32.500 -0.033 0.000 1.137 230 K HN 0.351 nan 8.250 nan 0.000 0.510 231 G N 1.854 110.616 108.800 -0.065 0.000 2.509 231 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 231 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 231 G C -0.584 174.269 174.900 -0.079 0.000 1.152 231 G CA -0.158 44.873 45.100 -0.115 0.000 0.951 231 G HN 0.307 nan 8.290 nan 0.000 0.559 232 H N 0.392 119.424 119.070 -0.063 0.000 2.929 232 H HA 0.501 5.057 4.556 -0.000 0.000 0.317 232 H C 0.298 175.593 175.328 -0.055 0.000 1.031 232 H CA 0.658 56.644 56.048 -0.103 0.000 1.466 232 H CB 0.672 30.185 29.762 -0.414 0.000 1.482 232 H HN 0.504 nan 8.280 nan 0.000 0.561 233 V N 5.456 125.385 119.914 0.026 0.000 2.789 233 V HA 0.323 4.443 4.120 -0.000 0.000 0.311 233 V C -0.481 175.641 176.094 0.047 0.000 1.073 233 V CA -0.834 61.486 62.300 0.033 0.000 0.921 233 V CB 2.762 34.547 31.823 -0.063 0.000 1.009 233 V HN 0.517 nan 8.190 nan 0.000 0.426 234 L N 5.190 126.491 121.223 0.131 0.000 2.476 234 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 234 L C -1.268 175.665 176.870 0.106 0.000 0.965 234 L CA -0.186 54.729 54.840 0.124 0.000 0.845 234 L CB 1.579 43.705 42.059 0.111 0.000 1.259 234 L HN 0.520 nan 8.230 nan 0.000 0.403 235 L N 4.750 126.007 121.223 0.057 0.000 2.334 235 L HA 0.603 4.943 4.340 -0.000 0.000 0.277 235 L C -0.595 176.292 176.870 0.029 0.000 1.075 235 L CA -0.651 54.212 54.840 0.038 0.000 0.804 235 L CB 1.082 43.118 42.059 -0.039 0.000 1.174 235 L HN 0.839 nan 8.230 nan 0.000 0.438 236 H N -0.074 118.870 119.070 -0.210 0.000 3.037 236 H HA 0.549 5.105 4.556 -0.000 0.000 0.355 236 H C -0.875 174.342 175.328 -0.184 0.000 1.263 236 H CA -1.313 54.509 56.048 -0.377 0.000 1.129 236 H CB 0.917 30.142 29.762 -0.896 0.000 1.861 236 H HN 0.282 nan 8.280 nan 0.000 0.546 237 R N 1.300 121.727 120.500 -0.122 0.000 2.570 237 R HA 0.125 4.465 4.340 -0.000 0.000 0.277 237 R C 0.118 176.387 176.300 -0.050 0.000 1.039 237 R CA 0.316 56.417 56.100 0.001 0.000 1.065 237 R CB -0.119 30.337 30.300 0.259 0.000 0.964 237 R HN 0.926 nan 8.270 nan 0.000 0.428 238 T N 0.029 114.541 114.554 -0.070 0.000 2.903 238 T HA 0.076 4.426 4.350 -0.000 0.000 0.314 238 T C -1.618 173.094 174.700 0.020 0.000 1.078 238 T CA -1.270 60.787 62.100 -0.072 0.000 1.114 238 T CB 0.550 69.378 68.868 -0.067 0.000 0.987 238 T HN 0.267 nan 8.240 nan 0.000 0.548 239 P HA -0.039 nan 4.420 nan 0.000 0.219 239 P C 1.108 178.420 177.300 0.019 0.000 1.146 239 P CA 0.870 64.009 63.100 0.065 0.000 0.808 239 P CB 0.047 31.783 31.700 0.061 0.000 0.779 240 E N -0.451 119.738 120.200 -0.018 0.000 2.208 240 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 240 E C 1.780 178.317 176.600 -0.106 0.000 0.988 240 E CA 1.025 57.397 56.400 -0.046 0.000 0.828 240 E CB -0.460 29.213 29.700 -0.045 0.000 0.763 240 E HN 0.450 nan 8.360 nan 0.000 0.478 241 E N -0.806 119.296 120.200 -0.163 0.000 2.057 241 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 241 E C 0.106 176.385 176.600 -0.535 0.000 0.969 241 E CA 0.648 56.800 56.400 -0.415 0.000 0.812 241 E CB 0.133 29.531 29.700 -0.504 0.000 0.777 241 E HN 0.269 nan 8.360 nan 0.000 0.455 242 Y N 0.734 121.060 120.300 0.044 0.000 2.495 242 Y HA 0.202 4.752 4.550 -0.000 0.000 0.362 242 Y C -1.865 174.082 175.900 0.079 0.000 0.956 242 Y CA -1.875 56.263 58.100 0.064 0.000 1.127 242 Y CB 1.158 39.668 38.460 0.084 0.000 1.173 242 Y HN 0.093 nan 8.280 nan 0.000 0.639 243 P HA -0.215 nan 4.420 nan 0.000 0.218 243 P C 0.837 178.215 177.300 0.129 0.000 1.146 243 P CA 1.628 64.800 63.100 0.120 0.000 0.813 243 P CB 0.621 32.365 31.700 0.073 0.000 0.778 244 E N -0.198 120.083 120.200 0.135 0.000 2.112 244 E HA -0.025 4.324 4.350 -0.000 0.000 0.190 244 E C 2.298 178.962 176.600 0.107 0.000 0.979 244 E CA 0.823 57.282 56.400 0.099 0.000 0.814 244 E CB -0.803 28.944 29.700 0.080 0.000 0.762 244 E HN 0.243 nan 8.360 nan 0.000 0.460 245 S N 1.066 116.862 115.700 0.159 0.000 2.387 245 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 245 S C 2.058 176.835 174.600 0.295 0.000 1.026 245 S CA 0.860 59.165 58.200 0.174 0.000 0.972 245 S CB -0.107 63.209 63.200 0.193 0.000 0.814 245 S HN 0.374 nan 8.310 nan 0.000 0.477 246 A N 2.039 125.053 122.820 0.324 0.000 1.865 246 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 246 A C 1.975 179.692 177.584 0.222 0.000 1.191 246 A CA 1.883 54.128 52.037 0.347 0.000 0.623 246 A CB -0.670 18.489 19.000 0.266 0.000 0.826 246 A HN 0.446 nan 8.150 nan 0.000 0.444 247 K N -0.721 119.765 120.400 0.142 0.000 2.097 247 K HA -0.221 4.098 4.320 -0.000 0.000 0.214 247 K C 1.876 178.501 176.600 0.042 0.000 1.052 247 K CA 2.010 58.345 56.287 0.080 0.000 0.932 247 K CB -0.619 31.914 32.500 0.056 0.000 0.716 247 K HN 0.340 nan 8.250 nan 0.000 0.455 248 V N 0.153 120.072 119.914 0.009 0.000 2.237 248 V HA -0.273 3.846 4.120 -0.000 0.000 0.245 248 V C 1.904 177.915 176.094 -0.138 0.000 1.046 248 V CA 1.877 64.118 62.300 -0.098 0.000 1.007 248 V CB -0.672 31.032 31.823 -0.198 0.000 0.638 248 V HN 0.278 nan 8.190 nan 0.000 0.445 249 Y N 0.519 120.761 120.300 -0.097 0.000 2.241 249 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 249 Y C 2.528 178.305 175.900 -0.204 0.000 1.166 249 Y CA 1.852 59.817 58.100 -0.224 0.000 1.203 249 Y CB -0.313 37.885 38.460 -0.437 0.000 0.977 249 Y HN 0.323 nan 8.280 nan 0.000 0.529 250 E N -0.022 120.197 120.200 0.032 0.000 2.338 250 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 250 E C 1.328 177.940 176.600 0.020 0.000 1.007 250 E CA 0.726 57.147 56.400 0.034 0.000 0.849 250 E CB -0.018 29.722 29.700 0.068 0.000 0.774 250 E HN 0.425 nan 8.360 nan 0.000 0.506 251 K N 0.082 120.478 120.400 -0.006 0.000 2.458 251 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 251 K C -0.137 176.464 176.600 0.002 0.000 1.024 251 K CA -0.015 56.268 56.287 -0.006 0.000 1.108 251 K CB 0.363 32.848 32.500 -0.025 0.000 0.846 251 K HN 0.063 nan 8.250 nan 0.000 0.518 252 L N 2.363 123.589 121.223 0.005 0.000 2.387 252 L HA 0.085 4.425 4.340 -0.000 0.000 0.267 252 L C 0.926 177.880 176.870 0.140 0.000 1.197 252 L CA -0.411 54.467 54.840 0.064 0.000 1.070 252 L CB 0.306 42.353 42.059 -0.020 0.000 1.349 252 L HN -0.062 nan 8.230 nan 0.000 0.422 253 K N 0.569 121.035 120.400 0.110 0.000 2.209 253 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 253 K C 0.657 177.329 176.600 0.120 0.000 1.048 253 K CA 1.057 57.402 56.287 0.096 0.000 0.940 253 K CB 0.035 32.574 32.500 0.065 0.000 0.729 253 K HN 0.520 nan 8.250 nan 0.000 0.451 254 D N -0.277 120.219 120.400 0.161 0.000 2.340 254 D HA 0.029 4.669 4.640 -0.000 0.000 0.217 254 D C -0.041 176.344 176.300 0.142 0.000 1.081 254 D CA 0.071 54.154 54.000 0.139 0.000 0.842 254 D CB -0.015 40.869 40.800 0.140 0.000 0.934 254 D HN 0.226 nan 8.370 nan 0.000 0.511 255 H N 0.134 119.297 119.070 0.156 0.000 2.479 255 H HA 0.330 4.886 4.556 -0.000 0.000 0.335 255 H C 0.003 175.399 175.328 0.114 0.000 1.142 255 H CA -0.538 55.613 56.048 0.171 0.000 1.234 255 H CB 1.650 31.483 29.762 0.118 0.000 1.503 255 H HN -0.133 nan 8.280 nan 0.000 0.510 256 M N 3.833 123.565 119.600 0.220 0.000 2.143 256 M HA 0.221 4.701 4.480 -0.000 0.000 0.348 256 M C -1.361 175.034 176.300 0.158 0.000 1.375 256 M CA -0.213 55.172 55.300 0.142 0.000 1.124 256 M CB 0.056 32.706 32.600 0.083 0.000 1.669 256 M HN 0.389 nan 8.290 nan 0.000 0.469 257 L N 7.219 128.529 121.223 0.145 0.000 2.275 257 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 257 L C -0.657 176.341 176.870 0.214 0.000 1.046 257 L CA -0.377 54.572 54.840 0.183 0.000 0.805 257 L CB 1.095 43.245 42.059 0.152 0.000 1.193 257 L HN 0.705 nan 8.230 nan 0.000 0.426 258 I N 5.477 126.182 120.570 0.224 0.000 2.537 258 I HA 0.253 4.423 4.170 -0.000 0.000 0.276 258 I C -2.252 173.780 176.117 -0.141 0.000 1.063 258 I CA -1.788 59.543 61.300 0.051 0.000 1.144 258 I CB 1.660 39.663 38.000 0.005 0.000 1.252 258 I HN 0.318 nan 8.210 nan 0.000 0.480 259 P HA 0.125 nan 4.420 nan 0.000 0.271 259 P C -0.623 176.513 177.300 -0.274 0.000 1.233 259 P CA 0.049 62.793 63.100 -0.593 0.000 0.764 259 P CB 1.440 32.924 31.700 -0.360 0.000 0.825 260 V N 3.366 123.139 119.914 -0.235 0.000 2.525 260 V HA 0.228 4.348 4.120 -0.000 0.000 0.299 260 V C 0.339 176.419 176.094 -0.023 0.000 1.034 260 V CA -0.512 61.744 62.300 -0.074 0.000 0.863 260 V CB 1.831 33.649 31.823 -0.008 0.000 0.999 260 V HN 0.445 nan 8.190 nan 0.000 0.423 261 S N 4.355 120.054 115.700 -0.001 0.000 2.601 261 S HA 0.654 5.124 4.470 -0.000 0.000 0.271 261 S C 0.064 174.690 174.600 0.043 0.000 1.305 261 S CA -0.441 57.764 58.200 0.009 0.000 1.022 261 S CB 1.241 64.435 63.200 -0.009 0.000 0.940 261 S HN 0.779 nan 8.310 nan 0.000 0.525 262 M N 2.101 121.725 119.600 0.041 0.000 4.494 262 M HA 0.163 4.643 4.480 -0.000 0.000 0.546 262 M C 0.724 177.049 176.300 0.041 0.000 2.065 262 M CA -0.046 55.282 55.300 0.046 0.000 0.552 262 M CB -0.143 32.491 32.600 0.057 0.000 1.463 262 M HN 0.619 nan 8.290 nan 0.000 0.596 263 S N -1.598 114.112 115.700 0.017 0.000 2.428 263 S HA 0.018 4.488 4.470 -0.000 0.000 0.230 263 S C 1.462 176.070 174.600 0.013 0.000 1.014 263 S CA 0.713 58.914 58.200 0.001 0.000 0.957 263 S CB -0.106 63.071 63.200 -0.038 0.000 0.784 263 S HN 0.508 nan 8.310 nan 0.000 0.499 264 E N 1.889 122.100 120.200 0.019 0.000 2.046 264 E HA 0.114 4.464 4.350 -0.000 0.000 0.190 264 E C 2.141 178.768 176.600 0.044 0.000 0.982 264 E CA 0.709 57.123 56.400 0.023 0.000 0.800 264 E CB -0.493 29.218 29.700 0.018 0.000 0.756 264 E HN 0.499 nan 8.360 nan 0.000 0.449 265 L N 0.910 122.173 121.223 0.067 0.000 2.141 265 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 265 L C 2.535 179.463 176.870 0.096 0.000 1.094 265 L CA 0.826 55.745 54.840 0.132 0.000 0.763 265 L CB -0.342 41.835 42.059 0.197 0.000 0.908 265 L HN 0.167 nan 8.230 nan 0.000 0.437 266 E N 1.002 121.237 120.200 0.058 0.000 2.233 266 E HA -0.277 4.072 4.350 -0.000 0.000 0.199 266 E C 1.949 178.562 176.600 0.022 0.000 1.004 266 E CA 1.357 57.778 56.400 0.035 0.000 0.819 266 E CB 0.132 29.870 29.700 0.064 0.000 0.738 266 E HN 0.442 nan 8.360 nan 0.000 0.478 267 K N -0.112 120.306 120.400 0.030 0.000 2.147 267 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 267 K C 1.686 178.295 176.600 0.014 0.000 1.049 267 K CA 1.382 57.682 56.287 0.021 0.000 0.936 267 K CB 0.130 32.642 32.500 0.020 0.000 0.722 267 K HN 0.178 nan 8.250 nan 0.000 0.446 268 V N -1.802 118.129 119.914 0.028 0.000 3.170 268 V HA 0.158 4.278 4.120 -0.000 0.000 0.354 268 V C -0.553 175.484 176.094 -0.095 0.000 1.350 268 V CA -0.272 62.038 62.300 0.017 0.000 1.244 268 V CB -0.489 31.400 31.823 0.111 0.000 1.222 268 V HN 0.215 nan 8.190 nan 0.000 0.478 269 D N -0.116 120.215 120.400 -0.115 0.000 3.079 269 D HA -0.139 4.501 4.640 -0.000 0.000 0.214 269 D C 0.865 176.940 176.300 -0.373 0.000 1.145 269 D CA 1.484 55.363 54.000 -0.202 0.000 0.958 269 D CB -1.215 39.453 40.800 -0.220 0.000 1.117 269 D HN 0.855 nan 8.370 nan 0.000 0.416 270 G N 0.449 108.992 108.800 -0.429 0.000 2.338 270 G HA2 0.526 4.486 3.960 -0.000 0.000 0.295 270 G HA3 0.526 4.486 3.960 -0.000 0.000 0.295 270 G C 0.519 175.329 174.900 -0.150 0.000 1.132 270 G CA -0.380 44.352 45.100 -0.613 0.000 0.922 270 G HN 0.135 nan 8.290 nan 0.000 0.427 271 L N 1.625 122.769 121.223 -0.132 0.000 2.464 271 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 271 L C 1.695 178.581 176.870 0.027 0.000 1.062 271 L CA -1.089 53.741 54.840 -0.017 0.000 0.935 271 L CB 0.469 42.519 42.059 -0.014 0.000 1.603 271 L HN 0.364 nan 8.230 nan 0.000 0.528 272 L N -0.281 120.991 121.223 0.081 0.000 1.988 272 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 272 L C 2.719 179.724 176.870 0.224 0.000 1.071 272 L CA 1.960 56.912 54.840 0.187 0.000 0.744 272 L CB -0.791 41.394 42.059 0.210 0.000 0.893 272 L HN 0.974 nan 8.230 nan 0.000 0.433 273 T N -3.087 111.560 114.554 0.155 0.000 2.849 273 T HA -0.211 4.138 4.350 -0.000 0.000 0.270 273 T C 1.867 176.659 174.700 0.154 0.000 1.066 273 T CA 1.359 63.552 62.100 0.155 0.000 1.130 273 T CB -1.167 67.763 68.868 0.104 0.000 0.864 273 T HN 0.403 nan 8.240 nan 0.000 0.481 274 C N 0.743 120.110 119.300 0.111 0.000 2.410 274 C HA 0.039 4.499 4.460 -0.000 0.000 0.281 274 C C 2.712 177.829 174.990 0.211 0.000 1.318 274 C CA -0.212 58.881 59.018 0.126 0.000 1.776 274 C CB -1.762 26.000 27.740 0.036 0.000 1.942 274 C HN 0.668 nan 8.230 nan 0.000 0.508 275 C N 1.579 120.979 119.300 0.166 0.000 2.780 275 C HA 0.322 4.782 4.460 -0.000 0.000 0.287 275 C C 1.081 176.223 174.990 0.253 0.000 1.288 275 C CA -0.050 59.034 59.018 0.110 0.000 1.713 275 C CB -2.232 25.319 27.740 -0.316 0.000 1.955 275 C HN 0.784 nan 8.230 nan 0.000 0.613 276 S N -1.079 114.780 115.700 0.265 0.000 2.570 276 S HA 0.721 5.191 4.470 -0.000 0.000 0.270 276 S C -1.320 173.371 174.600 0.152 0.000 1.149 276 S CA -0.538 57.795 58.200 0.223 0.000 0.837 276 S CB 1.358 64.702 63.200 0.240 0.000 1.124 276 S HN -0.063 nan 8.310 nan 0.000 0.465 277 V N 1.994 121.977 119.914 0.115 0.000 2.417 277 V HA 0.496 4.615 4.120 -0.000 0.000 0.291 277 V C -0.495 175.640 176.094 0.068 0.000 1.024 277 V CA -0.649 61.702 62.300 0.086 0.000 0.861 277 V CB 1.079 32.946 31.823 0.074 0.000 0.985 277 V HN 0.839 nan 8.190 nan 0.000 0.436 278 L N 6.003 127.255 121.223 0.048 0.000 2.307 278 L HA 0.654 4.993 4.340 -0.000 0.000 0.282 278 L C -0.617 176.263 176.870 0.016 0.000 1.051 278 L CA -0.173 54.683 54.840 0.027 0.000 0.804 278 L CB 1.389 43.450 42.059 0.004 0.000 1.197 278 L HN 0.510 nan 8.230 nan 0.000 0.431 279 I N 2.581 123.174 120.570 0.039 0.000 2.607 279 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 279 I C -0.747 175.415 176.117 0.076 0.000 1.129 279 I CA -0.581 60.745 61.300 0.043 0.000 1.042 279 I CB 2.228 40.256 38.000 0.046 0.000 1.242 279 I HN 0.434 nan 8.210 nan 0.000 0.421 280 N N 5.557 124.283 118.700 0.044 0.000 2.457 280 N HA 0.293 5.033 4.740 -0.000 0.000 0.250 280 N C -0.937 174.622 175.510 0.082 0.000 0.982 280 N CA -0.260 52.826 53.050 0.061 0.000 0.941 280 N CB 1.185 39.687 38.487 0.024 0.000 1.120 280 N HN 0.508 nan 8.380 nan 0.000 0.505 281 K N 1.824 122.312 120.400 0.147 0.000 2.098 281 K HA 0.214 4.534 4.320 -0.000 0.000 0.258 281 K C 0.422 177.075 176.600 0.088 0.000 0.973 281 K CA -0.750 55.605 56.287 0.113 0.000 0.898 281 K CB 1.250 33.843 32.500 0.155 0.000 1.057 281 K HN 0.584 nan 8.250 nan 0.000 0.447 282 K N 0.000 120.437 120.400 0.061 0.000 2.780 282 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 282 K CA 0.000 56.315 56.287 0.047 0.000 0.838 282 K CB 0.000 32.522 32.500 0.037 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543