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 1w0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKLAIIAGDG IGPEVTAEAV KVLDAVVPGV QKTSYDLGAR RFHATGEVLP DATA SEQUENCE DSVVAELRNH DAILLGAIGD PSVPSGVLER GLLLRLRFEL DHHINLRPAR DATA SEQUENCE LYPGVASPLS GNPGIDFVVV REGTEGPYTG NGGAIRVGTP NEVATEVSVN DATA SEQUENCE TAFGVRRVVA DAFERARRRR KHLTLVHKTN VLTFAGGLWL RTVDEVGECY DATA SEQUENCE PDVEVAYQHV DAATIHMITD PGRFDVIVTD NLFGDIITDL AAAVCGGIGL DATA SEQUENCE AASGNIDATR ANPSMFEPVH GSAPDIAGQG IADPTAAIMS VALLLSHLGE DATA SEQUENCE HDAAARVDRA VEAHLATRGS ERLATSDVGE RIAAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.633 174.600 0.056 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 K N 1.159 121.613 120.400 0.089 0.000 2.463 2 K HA 0.611 4.931 4.320 0.000 0.000 0.255 2 K C -1.839 174.901 176.600 0.233 0.000 0.942 2 K CA -0.384 56.004 56.287 0.167 0.000 0.814 2 K CB 2.380 34.967 32.500 0.145 0.000 1.122 2 K HN 0.187 nan 8.250 nan 0.000 0.425 3 L N 2.394 123.740 121.223 0.204 0.000 2.356 3 L HA 0.577 4.917 4.340 0.000 0.000 0.277 3 L C -1.088 175.759 176.870 -0.038 0.000 0.996 3 L CA -0.259 54.643 54.840 0.103 0.000 0.822 3 L CB 1.702 43.793 42.059 0.055 0.000 1.256 3 L HN 0.716 nan 8.230 nan 0.000 0.413 4 A N 6.326 129.042 122.820 -0.174 0.000 2.301 4 A HA 0.719 5.040 4.320 0.000 0.000 0.298 4 A C -0.540 177.033 177.584 -0.018 0.000 1.185 4 A CA -0.300 51.572 52.037 -0.276 0.000 0.830 4 A CB 0.042 18.854 19.000 -0.313 0.000 1.112 4 A HN 0.706 nan 8.150 nan 0.000 0.508 5 I N 3.024 123.623 120.570 0.049 0.000 2.389 5 I HA 0.332 4.502 4.170 0.000 0.000 0.288 5 I C -0.669 175.518 176.117 0.116 0.000 0.999 5 I CA -0.079 61.254 61.300 0.056 0.000 1.129 5 I CB 1.681 39.691 38.000 0.017 0.000 1.288 5 I HN 0.507 nan 8.210 nan 0.000 0.444 6 I N 6.108 126.727 120.570 0.082 0.000 2.503 6 I HA 0.310 4.480 4.170 0.000 0.000 0.277 6 I C 1.135 177.281 176.117 0.049 0.000 1.078 6 I CA -0.129 61.220 61.300 0.082 0.000 1.184 6 I CB 1.517 39.544 38.000 0.044 0.000 1.353 6 I HN 0.723 nan 8.210 nan 0.000 0.490 7 A N 4.210 127.059 122.820 0.049 0.000 1.968 7 A HA 0.341 4.661 4.320 0.000 0.000 0.217 7 A C 1.614 179.220 177.584 0.036 0.000 1.169 7 A CA 1.265 53.324 52.037 0.036 0.000 0.638 7 A CB -0.447 18.572 19.000 0.031 0.000 0.812 7 A HN 0.917 nan 8.150 nan 0.000 0.446 8 G N -0.709 108.115 108.800 0.041 0.000 2.509 8 G HA2 -0.176 3.784 3.960 0.000 0.000 0.256 8 G HA3 -0.176 3.784 3.960 0.000 0.000 0.256 8 G C -0.659 174.264 174.900 0.039 0.000 1.152 8 G CA 0.207 45.329 45.100 0.036 0.000 0.951 8 G HN 0.501 nan 8.290 nan 0.000 0.559 9 D N 0.994 121.415 120.400 0.036 0.000 2.392 9 D HA 0.578 5.218 4.640 0.000 0.000 0.246 9 D C 1.247 177.572 176.300 0.042 0.000 1.013 9 D CA 1.064 55.088 54.000 0.040 0.000 0.993 9 D CB 0.747 41.567 40.800 0.032 0.000 1.219 9 D HN 1.762 nan 8.370 nan 0.000 0.538 10 G N 0.938 109.762 108.800 0.040 0.000 2.629 10 G HA2 -0.346 3.614 3.960 0.000 0.000 0.313 10 G HA3 -0.346 3.614 3.960 0.000 0.000 0.313 10 G C 1.069 175.988 174.900 0.031 0.000 1.217 10 G CA 0.833 45.953 45.100 0.033 0.000 0.994 10 G HN 0.732 nan 8.290 nan 0.000 0.549 11 I N 0.341 120.930 120.570 0.031 0.000 3.564 11 I HA 0.415 4.585 4.170 0.000 0.000 0.294 11 I C 2.267 178.419 176.117 0.059 0.000 1.289 11 I CA 1.383 62.699 61.300 0.027 0.000 1.325 11 I CB -0.583 37.411 38.000 -0.011 0.000 1.039 11 I HN 0.612 nan 8.210 nan 0.000 0.474 12 G N 2.619 111.461 108.800 0.070 0.000 2.514 12 G HA2 -0.163 3.798 3.960 0.000 0.000 0.217 12 G HA3 -0.163 3.798 3.960 0.000 0.000 0.217 12 G C -0.448 174.483 174.900 0.051 0.000 1.198 12 G CA 1.170 46.314 45.100 0.072 0.000 0.780 12 G HN 0.381 nan 8.290 nan 0.000 0.565 13 P HA -0.097 nan 4.420 nan 0.000 0.215 13 P C 1.875 179.188 177.300 0.022 0.000 1.157 13 P CA 1.776 64.893 63.100 0.028 0.000 0.868 13 P CB -0.152 31.562 31.700 0.024 0.000 0.788 14 E N -0.038 120.174 120.200 0.021 0.000 2.150 14 E HA -0.128 4.222 4.350 0.000 0.000 0.193 14 E C 1.838 178.446 176.600 0.013 0.000 0.985 14 E CA 1.741 58.148 56.400 0.011 0.000 0.814 14 E CB -1.144 28.558 29.700 0.003 0.000 0.752 14 E HN 0.218 nan 8.360 nan 0.000 0.466 15 V N -0.521 119.412 119.914 0.032 0.000 2.488 15 V HA -0.100 4.020 4.120 0.000 0.000 0.246 15 V C 2.213 178.327 176.094 0.034 0.000 1.046 15 V CA 1.715 64.041 62.300 0.043 0.000 1.053 15 V CB -0.751 31.136 31.823 0.107 0.000 0.679 15 V HN 0.136 nan 8.190 nan 0.000 0.458 16 T N 1.217 115.791 114.554 0.034 0.000 2.821 16 T HA 0.018 4.368 4.350 0.000 0.000 0.267 16 T C 2.206 176.913 174.700 0.010 0.000 1.046 16 T CA 1.795 63.909 62.100 0.023 0.000 1.139 16 T CB -0.536 68.347 68.868 0.025 0.000 0.871 16 T HN 0.747 nan 8.240 nan 0.000 0.454 17 A N 1.921 124.745 122.820 0.008 0.000 1.917 17 A HA -0.181 4.139 4.320 0.000 0.000 0.219 17 A C 2.299 179.879 177.584 -0.007 0.000 1.182 17 A CA 1.452 53.489 52.037 -0.001 0.000 0.633 17 A CB -0.387 18.611 19.000 -0.002 0.000 0.819 17 A HN 0.338 nan 8.150 nan 0.000 0.448 18 E N -0.157 120.037 120.200 -0.010 0.000 2.106 18 E HA -0.073 4.277 4.350 0.000 0.000 0.192 18 E C 2.315 178.903 176.600 -0.021 0.000 0.984 18 E CA 1.220 57.608 56.400 -0.021 0.000 0.806 18 E CB -0.719 28.963 29.700 -0.031 0.000 0.750 18 E HN 0.593 nan 8.360 nan 0.000 0.458 19 A N 0.993 123.806 122.820 -0.011 0.000 1.930 19 A HA -0.099 4.221 4.320 0.000 0.000 0.217 19 A C 2.579 180.155 177.584 -0.013 0.000 1.175 19 A CA 1.177 53.207 52.037 -0.012 0.000 0.627 19 A CB -0.497 18.503 19.000 -0.000 0.000 0.815 19 A HN 0.131 nan 8.150 nan 0.000 0.443 20 V N 0.103 120.011 119.914 -0.009 0.000 2.379 20 V HA -0.219 3.901 4.120 0.000 0.000 0.245 20 V C 2.411 178.497 176.094 -0.013 0.000 1.044 20 V CA 2.100 64.394 62.300 -0.009 0.000 1.036 20 V CB -0.568 31.252 31.823 -0.005 0.000 0.664 20 V HN 0.515 nan 8.190 nan 0.000 0.453 21 K N -0.260 120.131 120.400 -0.015 0.000 2.063 21 K HA -0.162 4.158 4.320 0.000 0.000 0.208 21 K C 2.080 178.668 176.600 -0.020 0.000 1.048 21 K CA 1.530 57.807 56.287 -0.017 0.000 0.928 21 K CB -0.405 32.083 32.500 -0.020 0.000 0.713 21 K HN 0.338 nan 8.250 nan 0.000 0.442 22 V N 1.586 121.485 119.914 -0.024 0.000 2.307 22 V HA -0.224 3.896 4.120 0.000 0.000 0.245 22 V C 2.200 178.278 176.094 -0.025 0.000 1.045 22 V CA 1.243 63.526 62.300 -0.027 0.000 1.024 22 V CB -0.377 31.426 31.823 -0.033 0.000 0.651 22 V HN 0.259 nan 8.190 nan 0.000 0.449 23 L N 0.569 121.777 121.223 -0.025 0.000 2.042 23 L HA -0.198 4.142 4.340 0.000 0.000 0.210 23 L C 2.051 178.908 176.870 -0.020 0.000 1.076 23 L CA 2.089 56.914 54.840 -0.026 0.000 0.749 23 L CB -1.226 40.818 42.059 -0.026 0.000 0.893 23 L HN 0.315 nan 8.230 nan 0.000 0.432 24 D N -0.369 120.021 120.400 -0.016 0.000 2.144 24 D HA -0.118 4.522 4.640 0.000 0.000 0.199 24 D C 2.131 178.423 176.300 -0.013 0.000 0.984 24 D CA 1.459 55.452 54.000 -0.012 0.000 0.834 24 D CB -0.062 40.732 40.800 -0.010 0.000 0.955 24 D HN 0.484 nan 8.370 nan 0.000 0.465 25 A N 0.135 122.946 122.820 -0.015 0.000 2.066 25 A HA -0.030 4.290 4.320 0.000 0.000 0.218 25 A C 2.219 179.794 177.584 -0.014 0.000 1.157 25 A CA 1.366 53.394 52.037 -0.014 0.000 0.670 25 A CB -0.179 18.812 19.000 -0.015 0.000 0.804 25 A HN 0.243 nan 8.150 nan 0.000 0.453 26 V N -4.423 115.481 119.914 -0.017 0.000 3.431 26 V HA 0.293 4.413 4.120 0.000 0.000 0.253 26 V C 0.399 176.482 176.094 -0.019 0.000 1.184 26 V CA 0.296 62.585 62.300 -0.018 0.000 1.104 26 V CB 0.197 32.007 31.823 -0.021 0.000 0.799 26 V HN 0.078 nan 8.190 nan 0.000 0.462 27 V N 3.920 123.822 119.914 -0.020 0.000 2.454 27 V HA 0.440 4.560 4.120 0.000 0.000 0.267 27 V C -2.559 173.527 176.094 -0.013 0.000 0.993 27 V CA -1.449 60.839 62.300 -0.019 0.000 0.836 27 V CB 1.171 32.979 31.823 -0.026 0.000 1.055 27 V HN 0.305 nan 8.190 nan 0.000 0.452 28 P HA 0.219 nan 4.420 nan 0.000 0.270 28 P C 0.911 178.209 177.300 -0.004 0.000 1.223 28 P CA 1.049 64.145 63.100 -0.007 0.000 0.785 28 P CB 1.016 32.713 31.700 -0.006 0.000 0.923 29 G N 0.127 108.926 108.800 -0.001 0.000 2.147 29 G HA2 -0.184 3.777 3.960 0.000 0.000 0.244 29 G HA3 -0.184 3.777 3.960 0.000 0.000 0.244 29 G C -0.063 174.841 174.900 0.007 0.000 1.005 29 G CA -0.153 44.949 45.100 0.002 0.000 0.713 29 G HN 0.514 nan 8.290 nan 0.000 0.515 30 V N 0.501 120.420 119.914 0.008 0.000 2.508 30 V HA 0.345 4.466 4.120 0.000 0.000 0.281 30 V C 0.850 176.960 176.094 0.025 0.000 1.041 30 V CA -0.043 62.267 62.300 0.017 0.000 1.016 30 V CB 1.515 33.346 31.823 0.014 0.000 0.984 30 V HN 0.445 nan 8.190 nan 0.000 0.478 31 Q N 4.163 123.988 119.800 0.041 0.000 2.293 31 Q HA 0.317 4.657 4.340 0.000 0.000 0.263 31 Q C -0.441 175.603 176.000 0.074 0.000 1.002 31 Q CA 0.379 56.214 55.803 0.054 0.000 0.910 31 Q CB 0.677 29.455 28.738 0.066 0.000 1.185 31 Q HN 0.577 nan 8.270 nan 0.000 0.401 32 K N 1.733 122.161 120.400 0.046 0.000 2.244 32 K HA 0.498 4.818 4.320 0.000 0.000 0.260 32 K C -0.868 175.734 176.600 0.004 0.000 0.951 32 K CA -0.529 55.774 56.287 0.026 0.000 0.826 32 K CB 1.809 34.310 32.500 0.001 0.000 1.108 32 K HN 0.390 nan 8.250 nan 0.000 0.433 33 T N 1.301 115.835 114.554 -0.034 0.000 2.792 33 T HA 0.280 4.630 4.350 0.000 0.000 0.280 33 T C -0.443 174.087 174.700 -0.284 0.000 0.990 33 T CA -0.606 61.405 62.100 -0.148 0.000 0.960 33 T CB 1.295 70.138 68.868 -0.041 0.000 0.939 33 T HN 0.329 nan 8.240 nan 0.000 0.439 34 S N 2.425 117.928 115.700 -0.329 0.000 2.462 34 S HA 0.564 5.034 4.470 0.000 0.000 0.294 34 S C -1.144 173.186 174.600 -0.449 0.000 1.144 34 S CA -0.607 57.445 58.200 -0.246 0.000 1.088 34 S CB 0.343 63.470 63.200 -0.122 0.000 1.009 34 S HN 0.549 nan 8.310 nan 0.000 0.484 35 Y N 1.737 122.022 120.300 -0.025 0.000 2.341 35 Y HA 0.261 4.811 4.550 -0.000 0.000 0.338 35 Y C 0.075 175.975 175.900 -0.000 0.000 0.965 35 Y CA -1.535 56.560 58.100 -0.009 0.000 1.108 35 Y CB 0.969 39.421 38.460 -0.013 0.000 1.180 35 Y HN 0.566 nan 8.280 nan 0.000 0.458 36 D N 4.172 124.650 120.400 0.130 0.000 2.374 36 D HA 0.269 4.909 4.640 0.000 0.000 0.240 36 D C -0.818 175.559 176.300 0.129 0.000 1.229 36 D CA 0.189 54.251 54.000 0.102 0.000 0.895 36 D CB 0.342 41.181 40.800 0.066 0.000 1.046 36 D HN 0.444 nan 8.370 nan 0.000 0.498 37 L N 1.969 123.260 121.223 0.113 0.000 2.341 37 L HA 0.754 5.094 4.340 0.000 0.000 0.267 37 L C 1.003 177.905 176.870 0.054 0.000 1.009 37 L CA -0.358 54.528 54.840 0.077 0.000 0.819 37 L CB 2.071 44.157 42.059 0.046 0.000 1.323 37 L HN 0.741 nan 8.230 nan 0.000 0.425 38 G N 0.699 109.525 108.800 0.043 0.000 2.384 38 G HA2 -0.065 3.895 3.960 0.000 0.000 0.200 38 G HA3 -0.065 3.895 3.960 0.000 0.000 0.200 38 G C 0.472 175.391 174.900 0.031 0.000 1.205 38 G CA 0.177 45.287 45.100 0.017 0.000 1.116 38 G HN 0.857 nan 8.290 nan 0.000 0.547 39 A N -0.180 122.644 122.820 0.008 0.000 1.933 39 A HA 0.040 4.360 4.320 0.000 0.000 0.218 39 A C 2.390 179.998 177.584 0.039 0.000 1.175 39 A CA 2.372 54.395 52.037 -0.023 0.000 0.628 39 A CB -0.443 18.581 19.000 0.041 0.000 0.814 39 A HN 0.678 nan 8.150 nan 0.000 0.444 40 R N -1.148 119.411 120.500 0.098 0.000 2.061 40 R HA -0.123 4.217 4.340 0.000 0.000 0.230 40 R C 2.484 178.840 176.300 0.093 0.000 1.140 40 R CA 1.615 57.789 56.100 0.123 0.000 0.940 40 R CB -0.355 29.999 30.300 0.090 0.000 0.839 40 R HN 0.449 nan 8.270 nan 0.000 0.429 41 R N 0.806 121.350 120.500 0.075 0.000 2.091 41 R HA -0.173 4.167 4.340 0.000 0.000 0.238 41 R C 1.933 178.251 176.300 0.030 0.000 1.136 41 R CA 1.613 57.748 56.100 0.059 0.000 0.959 41 R CB -0.797 29.547 30.300 0.073 0.000 0.856 41 R HN 0.237 nan 8.270 nan 0.000 0.437 42 F N 0.404 120.298 119.950 -0.093 0.000 2.134 42 F HA -0.205 4.322 4.527 -0.001 0.000 0.299 42 F C 1.974 177.692 175.800 -0.138 0.000 1.097 42 F CA 1.907 59.817 58.000 -0.149 0.000 1.264 42 F CB -0.317 38.534 39.000 -0.248 0.000 1.001 42 F HN 0.162 nan 8.300 nan 0.000 0.479 43 H N -0.021 119.038 119.070 -0.018 0.000 2.357 43 H HA 0.045 4.601 4.556 0.001 0.000 0.301 43 H C 2.425 177.659 175.328 -0.157 0.000 1.082 43 H CA 1.238 57.209 56.048 -0.127 0.000 1.342 43 H CB -1.041 28.743 29.762 0.037 0.000 1.389 43 H HN 0.404 nan 8.280 nan 0.000 0.511 44 A N 0.513 123.347 122.820 0.024 0.000 1.902 44 A HA -0.143 4.177 4.320 0.000 0.000 0.217 44 A C 2.395 179.944 177.584 -0.057 0.000 1.181 44 A CA 2.665 54.700 52.037 -0.004 0.000 0.623 44 A CB -0.504 18.507 19.000 0.018 0.000 0.818 44 A HN 0.576 nan 8.150 nan 0.000 0.443 45 T N -6.784 107.709 114.554 -0.101 0.000 2.986 45 T HA 0.450 4.800 4.350 0.000 0.000 0.264 45 T C 1.319 175.922 174.700 -0.162 0.000 0.964 45 T CA 1.016 63.058 62.100 -0.096 0.000 0.895 45 T CB 0.499 69.341 68.868 -0.043 0.000 1.163 45 T HN 1.791 nan 8.240 nan 0.000 0.517 46 G N 1.478 110.076 108.800 -0.335 0.000 2.179 46 G HA2 -0.216 3.745 3.960 0.000 0.000 0.260 46 G HA3 -0.216 3.745 3.960 0.000 0.000 0.260 46 G C -0.290 174.515 174.900 -0.158 0.000 0.977 46 G CA 0.111 44.944 45.100 -0.444 0.000 0.641 46 G HN 0.669 nan 8.290 nan 0.000 0.533 47 E N -0.464 119.703 120.200 -0.054 0.000 2.216 47 E HA 0.571 4.921 4.350 0.000 0.000 0.279 47 E C 0.874 177.564 176.600 0.150 0.000 0.997 47 E CA -0.447 55.989 56.400 0.060 0.000 0.817 47 E CB 2.256 31.974 29.700 0.031 0.000 1.096 47 E HN 0.068 nan 8.360 nan 0.000 0.393 48 V N 2.390 122.387 119.914 0.139 0.000 2.721 48 V HA 0.077 4.197 4.120 0.000 0.000 0.236 48 V C 0.083 176.205 176.094 0.048 0.000 1.116 48 V CA 0.227 62.594 62.300 0.112 0.000 1.148 48 V CB 0.298 32.173 31.823 0.087 0.000 0.886 48 V HN 0.414 nan 8.190 nan 0.000 0.490 49 L N 1.968 123.210 121.223 0.032 0.000 2.457 49 L HA 0.552 4.892 4.340 0.000 0.000 0.259 49 L C -2.872 174.003 176.870 0.008 0.000 1.377 49 L CA -1.571 53.273 54.840 0.006 0.000 0.887 49 L CB 0.853 42.906 42.059 -0.010 0.000 1.085 49 L HN 0.088 nan 8.230 nan 0.000 0.509 50 P HA 0.078 nan 4.420 nan 0.000 0.262 50 P C 0.388 177.692 177.300 0.006 0.000 1.182 50 P CA 0.202 63.312 63.100 0.015 0.000 0.761 50 P CB 0.780 32.494 31.700 0.022 0.000 0.795 51 D N 1.605 122.010 120.400 0.009 0.000 2.170 51 D HA -0.193 4.447 4.640 0.000 0.000 0.193 51 D C 1.696 177.999 176.300 0.004 0.000 1.004 51 D CA 2.181 56.185 54.000 0.006 0.000 0.860 51 D CB -0.208 40.597 40.800 0.009 0.000 0.931 51 D HN 0.404 nan 8.370 nan 0.000 0.448 52 S N -1.093 114.613 115.700 0.011 0.000 2.453 52 S HA -0.059 4.411 4.470 0.000 0.000 0.231 52 S C 2.183 176.793 174.600 0.016 0.000 1.005 52 S CA 0.598 58.809 58.200 0.018 0.000 0.949 52 S CB -0.287 62.930 63.200 0.028 0.000 0.774 52 S HN 0.115 nan 8.310 nan 0.000 0.510 53 V N 1.864 121.776 119.914 -0.003 0.000 2.307 53 V HA -0.125 3.995 4.120 0.000 0.000 0.245 53 V C 2.636 178.675 176.094 -0.093 0.000 1.045 53 V CA 1.526 63.794 62.300 -0.053 0.000 1.024 53 V CB -0.856 30.923 31.823 -0.072 0.000 0.651 53 V HN 0.439 nan 8.190 nan 0.000 0.449 54 V N 0.615 120.493 119.914 -0.060 0.000 2.282 54 V HA -0.322 3.798 4.120 0.000 0.000 0.249 54 V C 2.768 178.849 176.094 -0.022 0.000 1.057 54 V CA 2.199 64.468 62.300 -0.051 0.000 1.032 54 V CB -1.312 30.491 31.823 -0.032 0.000 0.645 54 V HN 0.568 nan 8.190 nan 0.000 0.447 55 A N -0.760 122.058 122.820 -0.003 0.000 1.908 55 A HA -0.266 4.054 4.320 0.000 0.000 0.218 55 A C 2.242 179.847 177.584 0.036 0.000 1.181 55 A CA 2.006 54.053 52.037 0.017 0.000 0.627 55 A CB -0.461 18.551 19.000 0.020 0.000 0.818 55 A HN 0.615 nan 8.150 nan 0.000 0.445 56 E N -0.340 119.889 120.200 0.047 0.000 2.072 56 E HA -0.118 4.232 4.350 0.000 0.000 0.191 56 E C 2.041 178.750 176.600 0.181 0.000 0.985 56 E CA 0.991 57.464 56.400 0.121 0.000 0.801 56 E CB -0.276 29.543 29.700 0.199 0.000 0.750 56 E HN 0.666 nan 8.360 nan 0.000 0.452 57 L N 0.506 121.759 121.223 0.051 0.000 2.079 57 L HA -0.188 4.152 4.340 0.000 0.000 0.210 57 L C 2.523 179.503 176.870 0.183 0.000 1.081 57 L CA 1.127 56.019 54.840 0.087 0.000 0.752 57 L CB -0.381 41.623 42.059 -0.092 0.000 0.896 57 L HN 0.041 nan 8.230 nan 0.000 0.433 58 R N -0.058 120.500 120.500 0.097 0.000 2.200 58 R HA -0.155 4.185 4.340 0.000 0.000 0.234 58 R C 1.584 177.922 176.300 0.065 0.000 1.127 58 R CA 1.130 57.279 56.100 0.081 0.000 0.989 58 R CB -0.441 29.888 30.300 0.048 0.000 0.869 58 R HN 0.364 nan 8.270 nan 0.000 0.459 59 N N -0.197 118.518 118.700 0.025 0.000 2.550 59 N HA -0.038 4.702 4.740 0.000 0.000 0.186 59 N C -0.290 175.064 175.510 -0.260 0.000 1.110 59 N CA 0.703 53.674 53.050 -0.130 0.000 0.912 59 N CB 0.148 38.505 38.487 -0.218 0.000 0.968 59 N HN 0.250 nan 8.380 nan 0.000 0.448 60 H N -0.964 118.156 119.070 0.082 0.000 2.616 60 H HA 0.175 4.731 4.556 0.000 0.000 0.353 60 H C 0.240 175.623 175.328 0.092 0.000 1.170 60 H CA -0.561 55.541 56.048 0.091 0.000 1.212 60 H CB 1.571 31.402 29.762 0.115 0.000 1.653 60 H HN 0.010 nan 8.280 nan 0.000 0.537 61 D N 0.413 120.938 120.400 0.209 0.000 2.183 61 D HA 0.129 4.769 4.640 0.000 0.000 0.203 61 D C 0.523 176.946 176.300 0.206 0.000 0.969 61 D CA 0.858 54.956 54.000 0.164 0.000 0.842 61 D CB 0.558 41.427 40.800 0.115 0.000 0.957 61 D HN 0.573 nan 8.370 nan 0.000 0.484 62 A N -0.624 122.327 122.820 0.218 0.000 2.566 62 A HA 0.612 4.932 4.320 0.000 0.000 0.290 62 A C -1.663 176.031 177.584 0.184 0.000 1.071 62 A CA -0.684 51.495 52.037 0.237 0.000 0.658 62 A CB 0.758 19.924 19.000 0.278 0.000 1.285 62 A HN -0.017 nan 8.150 nan 0.000 0.427 63 I N 0.430 121.107 120.570 0.178 0.000 2.509 63 I HA 0.531 4.702 4.170 0.000 0.000 0.293 63 I C -0.894 175.305 176.117 0.137 0.000 1.020 63 I CA -0.683 60.680 61.300 0.105 0.000 1.088 63 I CB 1.914 39.946 38.000 0.053 0.000 1.267 63 I HN 0.552 nan 8.210 nan 0.000 0.430 64 L N 7.288 128.565 121.223 0.091 0.000 2.287 64 L HA 0.646 4.986 4.340 0.000 0.000 0.287 64 L C -1.278 175.620 176.870 0.046 0.000 1.022 64 L CA -0.228 54.664 54.840 0.087 0.000 0.814 64 L CB 1.307 43.402 42.059 0.060 0.000 1.217 64 L HN 0.587 nan 8.230 nan 0.000 0.420 65 L N 4.338 125.577 121.223 0.027 0.000 2.346 65 L HA 0.804 5.144 4.340 0.000 0.000 0.274 65 L C 0.675 177.540 176.870 -0.009 0.000 1.007 65 L CA -0.082 54.759 54.840 0.002 0.000 0.818 65 L CB 1.962 44.006 42.059 -0.025 0.000 1.284 65 L HN 0.703 nan 8.230 nan 0.000 0.424 66 G N 2.562 111.362 108.800 -0.001 0.000 2.618 66 G HA2 0.578 4.538 3.960 0.000 0.000 0.222 66 G HA3 0.578 4.538 3.960 0.000 0.000 0.222 66 G C -0.294 174.594 174.900 -0.021 0.000 1.520 66 G CA 0.484 45.585 45.100 0.002 0.000 0.930 66 G HN 0.885 nan 8.290 nan 0.000 0.547 67 A N -1.278 121.549 122.820 0.011 0.000 2.594 67 A HA 0.657 4.977 4.320 0.000 0.000 0.295 67 A C -1.738 175.852 177.584 0.009 0.000 1.071 67 A CA -0.443 51.599 52.037 0.008 0.000 0.685 67 A CB 1.465 20.505 19.000 0.066 0.000 1.285 67 A HN 0.247 nan 8.150 nan 0.000 0.405 68 I N 0.583 121.149 120.570 -0.006 0.000 2.608 68 I HA 0.818 4.989 4.170 0.000 0.000 0.295 68 I C 0.453 176.559 176.117 -0.019 0.000 1.049 68 I CA 0.155 61.447 61.300 -0.015 0.000 1.063 68 I CB 1.154 39.135 38.000 -0.032 0.000 1.248 68 I HN 1.502 nan 8.210 nan 0.000 0.424 69 G N 5.142 113.929 108.800 -0.022 0.000 2.760 69 G HA2 0.122 4.082 3.960 0.000 0.000 0.540 69 G HA3 0.122 4.082 3.960 0.000 0.000 0.540 69 G C -1.811 173.083 174.900 -0.009 0.000 1.476 69 G CA -0.815 44.268 45.100 -0.029 0.000 0.949 69 G HN 0.708 nan 8.290 nan 0.000 0.633 70 D N 3.071 123.463 120.400 -0.014 0.000 2.927 70 D HA 0.454 5.094 4.640 0.000 0.000 0.219 70 D C -1.815 174.496 176.300 0.018 0.000 1.248 70 D CA -1.439 52.573 54.000 0.020 0.000 0.861 70 D CB 2.968 43.804 40.800 0.060 0.000 1.677 70 D HN 0.112 nan 8.370 nan 0.000 0.511 71 P HA -0.096 nan 4.420 nan 0.000 0.225 71 P C 1.247 178.574 177.300 0.044 0.000 1.148 71 P CA 0.714 63.826 63.100 0.021 0.000 0.779 71 P CB 0.093 31.804 31.700 0.019 0.000 0.780 72 S N -1.544 114.212 115.700 0.093 0.000 2.481 72 S HA 0.004 4.474 4.470 0.000 0.000 0.231 72 S C 0.910 175.646 174.600 0.228 0.000 0.996 72 S CA 0.146 58.446 58.200 0.166 0.000 0.942 72 S CB -0.981 62.360 63.200 0.235 0.000 0.768 72 S HN -0.072 nan 8.310 nan 0.000 0.520 73 V N 3.592 123.554 119.914 0.079 0.000 2.481 73 V HA 0.408 4.528 4.120 0.000 0.000 0.286 73 V C -2.230 173.781 176.094 -0.139 0.000 1.042 73 V CA -2.144 60.081 62.300 -0.125 0.000 0.928 73 V CB 0.933 32.508 31.823 -0.413 0.000 0.986 73 V HN 0.216 nan 8.190 nan 0.000 0.462 74 P HA 0.056 nan 4.420 nan 0.000 0.266 74 P C 0.009 177.233 177.300 -0.127 0.000 1.193 74 P CA 0.142 63.184 63.100 -0.097 0.000 0.770 74 P CB 0.277 31.938 31.700 -0.065 0.000 0.836 75 S N 1.733 117.388 115.700 -0.075 0.000 2.642 75 S HA 0.160 4.630 4.470 0.000 0.000 0.308 75 S C 1.750 176.298 174.600 -0.087 0.000 1.255 75 S CA 1.401 59.558 58.200 -0.071 0.000 1.057 75 S CB -0.776 62.397 63.200 -0.045 0.000 0.785 75 S HN 0.912 nan 8.310 nan 0.000 0.500 76 G N 2.293 111.039 108.800 -0.090 0.000 2.270 76 G HA2 -0.333 3.627 3.960 0.000 0.000 0.268 76 G HA3 -0.333 3.627 3.960 0.000 0.000 0.268 76 G C 0.967 175.805 174.900 -0.104 0.000 0.982 76 G CA 0.558 45.606 45.100 -0.086 0.000 0.628 76 G HN 0.657 nan 8.290 nan 0.000 0.544 77 V N 0.815 120.640 119.914 -0.149 0.000 2.252 77 V HA -0.231 3.890 4.120 0.000 0.000 0.249 77 V C 2.897 178.886 176.094 -0.175 0.000 1.056 77 V CA 2.536 64.723 62.300 -0.188 0.000 1.022 77 V CB -0.522 31.091 31.823 -0.349 0.000 0.641 77 V HN 0.507 nan 8.190 nan 0.000 0.445 78 L N -0.616 120.485 121.223 -0.204 0.000 2.095 78 L HA -0.116 4.225 4.340 0.000 0.000 0.204 78 L C 2.602 179.413 176.870 -0.098 0.000 1.080 78 L CA 1.685 56.437 54.840 -0.147 0.000 0.759 78 L CB -0.570 41.397 42.059 -0.154 0.000 0.914 78 L HN 0.441 nan 8.230 nan 0.000 0.439 79 E N 0.662 120.804 120.200 -0.097 0.000 2.031 79 E HA -0.229 4.121 4.350 0.000 0.000 0.193 79 E C 2.365 178.923 176.600 -0.070 0.000 0.994 79 E CA 1.289 57.639 56.400 -0.083 0.000 0.800 79 E CB 0.129 29.777 29.700 -0.086 0.000 0.752 79 E HN 0.352 nan 8.360 nan 0.000 0.447 80 R N -0.751 119.716 120.500 -0.055 0.000 2.075 80 R HA 0.000 4.340 4.340 0.000 0.000 0.226 80 R C 2.410 178.709 176.300 -0.000 0.000 1.114 80 R CA 1.025 57.114 56.100 -0.018 0.000 0.972 80 R CB -0.184 30.112 30.300 -0.007 0.000 0.869 80 R HN 0.235 nan 8.270 nan 0.000 0.437 81 G N 0.327 109.115 108.800 -0.021 0.000 2.603 81 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 81 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 81 G C 1.146 176.040 174.900 -0.009 0.000 1.140 81 G CA 0.044 45.141 45.100 -0.005 0.000 0.800 81 G HN 0.104 nan 8.290 nan 0.000 0.533 82 L N -0.579 120.625 121.223 -0.032 0.000 2.453 82 L HA 0.498 4.838 4.340 0.000 0.000 0.190 82 L C 2.396 179.236 176.870 -0.049 0.000 1.093 82 L CA 0.931 55.749 54.840 -0.036 0.000 0.834 82 L CB -0.581 41.453 42.059 -0.042 0.000 1.090 82 L HN 0.077 nan 8.230 nan 0.000 0.489 83 L N -1.038 120.147 121.223 -0.064 0.000 2.049 83 L HA -0.081 4.259 4.340 0.000 0.000 0.203 83 L C 2.403 179.201 176.870 -0.120 0.000 1.074 83 L CA 0.731 55.521 54.840 -0.084 0.000 0.749 83 L CB -0.560 41.446 42.059 -0.088 0.000 0.907 83 L HN 0.230 nan 8.230 nan 0.000 0.439 84 L N -0.163 120.986 121.223 -0.124 0.000 2.042 84 L HA -0.200 4.140 4.340 0.000 0.000 0.210 84 L C 2.771 179.540 176.870 -0.169 0.000 1.076 84 L CA 1.669 56.382 54.840 -0.213 0.000 0.749 84 L CB -0.565 41.443 42.059 -0.084 0.000 0.893 84 L HN 0.119 nan 8.230 nan 0.000 0.432 85 R N -1.063 119.442 120.500 0.009 0.000 2.081 85 R HA -0.186 4.154 4.340 0.000 0.000 0.235 85 R C 2.210 178.516 176.300 0.010 0.000 1.131 85 R CA 1.324 57.481 56.100 0.095 0.000 0.960 85 R CB -0.358 29.981 30.300 0.064 0.000 0.856 85 R HN 0.189 nan 8.270 nan 0.000 0.436 86 L N 1.001 122.185 121.223 -0.065 0.000 2.083 86 L HA -0.164 4.176 4.340 0.000 0.000 0.209 86 L C 2.414 179.150 176.870 -0.224 0.000 1.083 86 L CA 1.752 56.526 54.840 -0.111 0.000 0.752 86 L CB -0.505 41.504 42.059 -0.082 0.000 0.899 86 L HN 0.088 nan 8.230 nan 0.000 0.433 87 R N -1.819 118.543 120.500 -0.230 0.000 2.075 87 R HA -0.167 4.173 4.340 0.000 0.000 0.232 87 R C 2.193 178.328 176.300 -0.275 0.000 1.126 87 R CA 1.615 57.539 56.100 -0.295 0.000 0.963 87 R CB -0.324 29.767 30.300 -0.348 0.000 0.858 87 R HN 0.245 nan 8.270 nan 0.000 0.435 88 F N 1.343 121.248 119.950 -0.075 0.000 2.098 88 F HA -0.051 4.476 4.527 -0.000 0.000 0.294 88 F C 2.471 178.228 175.800 -0.072 0.000 1.107 88 F CA 1.012 58.987 58.000 -0.040 0.000 1.234 88 F CB -0.587 38.406 39.000 -0.012 0.000 1.002 88 F HN -0.004 nan 8.300 nan 0.000 0.472 89 E N 0.319 120.582 120.200 0.105 0.000 2.118 89 E HA -0.143 4.207 4.350 0.000 0.000 0.195 89 E C 2.160 178.722 176.600 -0.064 0.000 0.992 89 E CA 1.066 57.475 56.400 0.015 0.000 0.804 89 E CB -0.487 29.209 29.700 -0.007 0.000 0.741 89 E HN 0.388 nan 8.360 nan 0.000 0.458 90 L N 0.461 121.541 121.223 -0.239 0.000 2.607 90 L HA 0.056 4.396 4.340 0.000 0.000 0.228 90 L C 0.143 176.843 176.870 -0.282 0.000 1.123 90 L CA -0.149 54.483 54.840 -0.346 0.000 0.890 90 L CB 0.023 41.694 42.059 -0.646 0.000 1.103 90 L HN -0.007 nan 8.230 nan 0.000 0.468 91 D N 1.023 121.347 120.400 -0.126 0.000 2.699 91 D HA -0.253 4.387 4.640 0.000 0.000 0.239 91 D C 0.265 176.607 176.300 0.071 0.000 1.136 91 D CA 0.609 54.673 54.000 0.107 0.000 0.668 91 D CB -1.469 39.467 40.800 0.226 0.000 1.060 91 D HN 0.512 nan 8.370 nan 0.000 0.429 92 H N 0.711 119.739 119.070 -0.071 0.000 2.970 92 H HA 0.071 4.627 4.556 0.000 0.000 0.226 92 H C 1.819 177.045 175.328 -0.170 0.000 1.909 92 H CA 0.039 55.954 56.048 -0.222 0.000 1.388 92 H CB 0.138 29.768 29.762 -0.220 0.000 1.773 92 H HN 0.419 nan 8.280 nan 0.000 0.559 93 H N 0.492 119.623 119.070 0.101 0.000 2.524 93 H HA 0.031 4.587 4.556 0.000 0.000 0.282 93 H C 0.443 175.800 175.328 0.048 0.000 1.016 93 H CA 0.281 56.369 56.048 0.068 0.000 1.270 93 H CB 0.490 30.272 29.762 0.034 0.000 1.394 93 H HN 0.395 nan 8.280 nan 0.000 0.568 94 I N 2.579 123.085 120.570 -0.107 0.000 2.321 94 I HA 0.073 4.243 4.170 0.000 0.000 0.291 94 I C 0.121 176.183 176.117 -0.092 0.000 0.998 94 I CA -0.367 60.914 61.300 -0.031 0.000 1.227 94 I CB 1.425 39.407 38.000 -0.031 0.000 1.368 94 I HN 0.184 nan 8.210 nan 0.000 0.466 95 N N 7.672 126.350 118.700 -0.037 0.000 2.469 95 N HA 0.277 5.017 4.740 0.000 0.000 0.253 95 N C -1.423 174.058 175.510 -0.049 0.000 0.970 95 N CA -0.668 52.336 53.050 -0.076 0.000 0.940 95 N CB 1.300 39.759 38.487 -0.048 0.000 1.128 95 N HN 0.399 nan 8.380 nan 0.000 0.503 96 L N 4.542 125.721 121.223 -0.074 0.000 2.264 96 L HA 0.477 4.817 4.340 0.000 0.000 0.289 96 L C -0.644 176.216 176.870 -0.017 0.000 1.044 96 L CA -0.253 54.575 54.840 -0.020 0.000 0.807 96 L CB 0.575 42.640 42.059 0.009 0.000 1.192 96 L HN 0.455 nan 8.230 nan 0.000 0.425 97 R N 5.804 126.300 120.500 -0.007 0.000 2.576 97 R HA 0.413 4.753 4.340 0.000 0.000 0.283 97 R C -2.691 173.583 176.300 -0.043 0.000 1.493 97 R CA -1.770 54.317 56.100 -0.022 0.000 1.170 97 R CB 1.436 31.723 30.300 -0.022 0.000 1.189 97 R HN 0.432 nan 8.270 nan 0.000 0.542 98 P HA 0.233 nan 4.420 nan 0.000 0.279 98 P C -0.961 176.208 177.300 -0.218 0.000 1.239 98 P CA -0.349 62.690 63.100 -0.102 0.000 0.789 98 P CB 1.191 32.870 31.700 -0.035 0.000 0.933 99 A N 3.057 125.610 122.820 -0.446 0.000 2.545 99 A HA 0.584 4.904 4.320 0.000 0.000 0.300 99 A C -0.384 176.835 177.584 -0.608 0.000 1.252 99 A CA -0.558 51.096 52.037 -0.639 0.000 0.753 99 A CB 0.392 18.653 19.000 -1.232 0.000 1.144 99 A HN 0.521 nan 8.150 nan 0.000 0.457 100 R N 2.304 122.543 120.500 -0.436 0.000 2.621 100 R HA 0.645 4.985 4.340 0.000 0.000 0.292 100 R C -1.758 174.192 176.300 -0.584 0.000 0.969 100 R CA -0.741 55.048 56.100 -0.518 0.000 0.887 100 R CB 1.366 31.288 30.300 -0.630 0.000 1.180 100 R HN 0.569 nan 8.270 nan 0.000 0.450 101 L N 5.098 126.069 121.223 -0.420 0.000 2.255 101 L HA 0.401 4.741 4.340 0.000 0.000 0.289 101 L C -1.631 175.078 176.870 -0.268 0.000 1.046 101 L CA -0.185 54.506 54.840 -0.248 0.000 0.816 101 L CB 0.390 42.385 42.059 -0.106 0.000 1.197 101 L HN 0.555 nan 8.230 nan 0.000 0.427 102 Y N 5.350 125.640 120.300 -0.018 0.000 2.352 102 Y HA 0.504 5.054 4.550 0.000 0.000 0.326 102 Y C -1.847 174.042 175.900 -0.018 0.000 1.166 102 Y CA -2.538 55.553 58.100 -0.016 0.000 1.182 102 Y CB 0.349 38.800 38.460 -0.016 0.000 1.216 102 Y HN 0.577 nan 8.280 nan 0.000 0.474 103 P HA 0.066 nan 4.420 nan 0.000 0.261 103 P C 0.601 177.934 177.300 0.055 0.000 1.173 103 P CA 1.873 65.020 63.100 0.079 0.000 0.760 103 P CB 0.354 32.092 31.700 0.063 0.000 0.783 104 G N 1.120 109.933 108.800 0.021 0.000 2.213 104 G HA2 -0.171 3.789 3.960 0.000 0.000 0.226 104 G HA3 -0.171 3.789 3.960 0.000 0.000 0.226 104 G C -0.131 174.769 174.900 -0.001 0.000 0.992 104 G CA -0.179 44.912 45.100 -0.015 0.000 0.632 104 G HN 0.535 nan 8.290 nan 0.000 0.511 105 V N 1.256 121.193 119.914 0.039 0.000 2.495 105 V HA 0.820 4.940 4.120 0.000 0.000 0.298 105 V C 0.596 176.709 176.094 0.032 0.000 1.031 105 V CA -0.413 61.913 62.300 0.045 0.000 0.871 105 V CB 1.593 33.471 31.823 0.092 0.000 0.988 105 V HN 1.144 nan 8.190 nan 0.000 0.432 106 A N 3.287 126.120 122.820 0.022 0.000 2.328 106 A HA 0.652 4.972 4.320 0.000 0.000 0.284 106 A C 0.374 177.970 177.584 0.019 0.000 1.160 106 A CA -0.061 51.986 52.037 0.017 0.000 0.818 106 A CB 0.820 19.827 19.000 0.012 0.000 1.087 106 A HN 0.831 nan 8.150 nan 0.000 0.504 107 S N 2.342 118.053 115.700 0.017 0.000 2.586 107 S HA 0.522 4.992 4.470 0.000 0.000 0.274 107 S C -1.170 173.441 174.600 0.018 0.000 1.281 107 S CA -1.274 56.937 58.200 0.019 0.000 1.035 107 S CB 0.717 63.929 63.200 0.019 0.000 0.962 107 S HN 0.598 nan 8.310 nan 0.000 0.512 108 P HA 0.112 nan 4.420 nan 0.000 0.236 108 P C 0.036 177.348 177.300 0.019 0.000 1.177 108 P CA 0.306 63.417 63.100 0.019 0.000 0.773 108 P CB 0.024 31.736 31.700 0.021 0.000 0.878 109 L N -0.032 121.205 121.223 0.023 0.000 2.436 109 L HA 0.165 4.505 4.340 0.000 0.000 0.265 109 L C 1.146 178.026 176.870 0.016 0.000 1.168 109 L CA -0.433 54.421 54.840 0.023 0.000 0.815 109 L CB 0.176 42.254 42.059 0.032 0.000 1.109 109 L HN -0.080 nan 8.230 nan 0.000 0.462 110 S N 0.976 116.683 115.700 0.013 0.000 2.546 110 S HA 0.268 4.738 4.470 0.000 0.000 0.290 110 S C 0.914 175.518 174.600 0.007 0.000 1.290 110 S CA 0.516 58.721 58.200 0.008 0.000 1.069 110 S CB 0.133 63.337 63.200 0.006 0.000 0.846 110 S HN 0.989 nan 8.310 nan 0.000 0.495 111 G N 4.049 112.852 108.800 0.005 0.000 2.176 111 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 111 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 111 G C 0.241 175.143 174.900 0.002 0.000 1.024 111 G CA 0.400 45.501 45.100 0.003 0.000 0.755 111 G HN 1.292 nan 8.290 nan 0.000 0.507 112 N N -0.769 117.934 118.700 0.005 0.000 2.705 112 N HA -0.133 4.607 4.740 0.000 0.000 0.255 112 N C -0.874 174.637 175.510 0.002 0.000 1.008 112 N CA 1.223 54.276 53.050 0.004 0.000 0.742 112 N CB -0.446 38.043 38.487 0.003 0.000 0.906 112 N HN 0.736 nan 8.380 nan 0.000 0.541 113 P HA 0.251 nan 4.420 nan 0.000 0.272 113 P C 0.578 177.878 177.300 0.000 0.000 1.223 113 P CA -0.131 62.970 63.100 0.002 0.000 0.784 113 P CB 0.462 32.167 31.700 0.008 0.000 0.923 114 G N 1.856 110.653 108.800 -0.005 0.000 2.361 114 G HA2 0.469 4.429 3.960 0.000 0.000 0.260 114 G HA3 0.469 4.429 3.960 0.000 0.000 0.260 114 G C -0.324 174.582 174.900 0.009 0.000 1.261 114 G CA -0.488 44.606 45.100 -0.010 0.000 0.897 114 G HN 0.448 nan 8.290 nan 0.000 0.499 115 I N 2.139 122.708 120.570 -0.002 0.000 2.499 115 I HA 0.328 4.498 4.170 0.000 0.000 0.288 115 I C -1.362 174.741 176.117 -0.023 0.000 1.048 115 I CA -0.725 60.610 61.300 0.058 0.000 1.062 115 I CB 2.594 40.630 38.000 0.061 0.000 1.238 115 I HN 0.374 nan 8.210 nan 0.000 0.426 116 D N 7.778 128.216 120.400 0.063 0.000 2.318 116 D HA 0.342 4.982 4.640 0.000 0.000 0.233 116 D C -1.473 174.906 176.300 0.131 0.000 1.348 116 D CA -0.152 53.830 54.000 -0.030 0.000 0.983 116 D CB 0.821 41.602 40.800 -0.032 0.000 1.416 116 D HN 0.310 nan 8.370 nan 0.000 0.558 117 F N 0.678 120.627 119.950 -0.001 0.000 2.675 117 F HA 0.873 5.400 4.527 0.000 0.000 0.324 117 F C -1.535 174.263 175.800 -0.004 0.000 1.106 117 F CA -0.998 57.016 58.000 0.025 0.000 0.970 117 F CB 1.248 40.298 39.000 0.084 0.000 1.385 117 F HN -0.082 nan 8.300 nan 0.000 0.489 118 V N 1.748 121.815 119.914 0.254 0.000 2.709 118 V HA 0.579 4.699 4.120 0.000 0.000 0.308 118 V C -0.914 175.287 176.094 0.177 0.000 1.062 118 V CA -0.890 61.474 62.300 0.108 0.000 0.901 118 V CB 1.850 33.714 31.823 0.068 0.000 1.003 118 V HN 0.786 nan 8.190 nan 0.000 0.425 119 V N 4.575 124.557 119.914 0.113 0.000 2.394 119 V HA 0.468 4.588 4.120 0.000 0.000 0.282 119 V C -0.212 175.904 176.094 0.038 0.000 1.031 119 V CA -0.582 61.763 62.300 0.074 0.000 0.881 119 V CB 1.820 33.681 31.823 0.064 0.000 0.982 119 V HN 0.603 nan 8.190 nan 0.000 0.451 120 V N 6.131 126.063 119.914 0.031 0.000 2.328 120 V HA 0.466 4.586 4.120 0.000 0.000 0.278 120 V C 0.237 176.366 176.094 0.057 0.000 1.021 120 V CA -0.570 61.757 62.300 0.045 0.000 0.838 120 V CB 1.248 33.105 31.823 0.056 0.000 0.999 120 V HN 0.890 nan 8.190 nan 0.000 0.447 121 R N 3.982 124.514 120.500 0.052 0.000 2.393 121 R HA 0.372 4.712 4.340 0.000 0.000 0.310 121 R C -0.107 176.263 176.300 0.116 0.000 0.968 121 R CA -0.612 55.525 56.100 0.060 0.000 0.867 121 R CB 1.332 31.647 30.300 0.026 0.000 1.124 121 R HN 0.663 nan 8.270 nan 0.000 0.450 122 E N 2.696 123.015 120.200 0.198 0.000 2.415 122 E HA 0.011 4.361 4.350 0.000 0.000 0.263 122 E C -0.052 176.647 176.600 0.166 0.000 0.995 122 E CA 0.544 57.096 56.400 0.254 0.000 0.915 122 E CB 1.331 31.296 29.700 0.442 0.000 0.951 122 E HN 0.913 nan 8.360 nan 0.000 0.449 123 G N 2.070 110.962 108.800 0.154 0.000 3.079 123 G HA2 -0.067 3.893 3.960 0.000 0.000 0.233 123 G HA3 -0.067 3.893 3.960 0.000 0.000 0.233 123 G C 0.892 175.853 174.900 0.103 0.000 1.062 123 G CA 0.497 45.652 45.100 0.092 0.000 0.809 123 G HN 0.564 nan 8.290 nan 0.000 0.535 124 T N -1.907 112.780 114.554 0.221 0.000 3.043 124 T HA 0.333 4.684 4.350 0.000 0.000 0.272 124 T C 0.589 175.564 174.700 0.459 0.000 0.990 124 T CA 0.172 62.503 62.100 0.384 0.000 0.897 124 T CB 0.414 69.525 68.868 0.404 0.000 1.111 124 T HN 0.517 nan 8.240 nan 0.000 0.529 125 E N 0.610 120.997 120.200 0.311 0.000 2.475 125 E HA 0.665 5.015 4.350 0.000 0.000 0.221 125 E C 0.557 177.277 176.600 0.199 0.000 0.793 125 E CA -0.946 55.602 56.400 0.248 0.000 0.922 125 E CB 0.207 30.025 29.700 0.197 0.000 1.778 125 E HN 0.310 nan 8.360 nan 0.000 0.392 126 G N 0.635 109.524 108.800 0.148 0.000 2.645 126 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 126 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 126 G C -1.949 172.993 174.900 0.069 0.000 1.322 126 G CA -0.051 45.090 45.100 0.068 0.000 0.898 126 G HN 0.542 nan 8.290 nan 0.000 0.573 127 P HA 0.107 nan 4.420 nan 0.000 0.245 127 P C 0.936 178.391 177.300 0.258 0.000 1.206 127 P CA 0.711 63.853 63.100 0.071 0.000 0.781 127 P CB 0.103 31.797 31.700 -0.011 0.000 0.994 128 Y N 1.401 121.732 120.300 0.052 0.000 2.632 128 Y HA -0.028 4.522 4.550 0.001 0.000 0.301 128 Y C 2.263 178.265 175.900 0.170 0.000 1.172 128 Y CA 0.690 58.835 58.100 0.075 0.000 1.328 128 Y CB -1.515 36.972 38.460 0.044 0.000 1.016 128 Y HN 0.124 nan 8.280 nan 0.000 0.529 129 T N -4.462 110.287 114.554 0.325 0.000 3.081 129 T HA 0.276 4.626 4.350 0.000 0.000 0.255 129 T C 1.735 176.500 174.700 0.107 0.000 1.113 129 T CA 0.741 62.987 62.100 0.243 0.000 1.082 129 T CB -0.136 68.786 68.868 0.090 0.000 0.939 129 T HN 0.389 nan 8.240 nan 0.000 0.506 130 G N 1.232 110.095 108.800 0.104 0.000 2.144 130 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 130 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 130 G C -0.181 174.735 174.900 0.027 0.000 0.988 130 G CA -0.155 44.978 45.100 0.055 0.000 0.659 130 G HN 0.708 nan 8.290 nan 0.000 0.522 131 N N 1.110 119.829 118.700 0.031 0.000 2.434 131 N HA 0.603 5.343 4.740 0.000 0.000 0.272 131 N C 0.718 176.239 175.510 0.019 0.000 1.040 131 N CA 1.546 54.603 53.050 0.013 0.000 0.956 131 N CB 1.120 39.614 38.487 0.012 0.000 1.108 131 N HN 1.328 nan 8.380 nan 0.000 0.481 132 G N 1.045 109.851 108.800 0.010 0.000 2.334 132 G HA2 0.425 4.385 3.960 0.000 0.000 0.249 132 G HA3 0.425 4.385 3.960 0.000 0.000 0.249 132 G C -0.749 174.156 174.900 0.008 0.000 1.327 132 G CA -0.054 45.053 45.100 0.011 0.000 0.979 132 G HN 0.903 nan 8.290 nan 0.000 0.471 133 G N -1.753 107.053 108.800 0.009 0.000 2.316 133 G HA2 0.790 4.751 3.960 0.000 0.000 0.296 133 G HA3 0.790 4.751 3.960 0.000 0.000 0.296 133 G C -0.793 174.112 174.900 0.007 0.000 1.399 133 G CA 1.063 46.167 45.100 0.006 0.000 0.833 133 G HN 2.356 nan 8.290 nan 0.000 0.565 134 A N -0.714 122.109 122.820 0.006 0.000 2.527 134 A HA 0.980 5.300 4.320 0.000 0.000 0.293 134 A C -0.486 177.100 177.584 0.004 0.000 1.117 134 A CA -0.319 51.722 52.037 0.006 0.000 0.723 134 A CB 1.409 20.413 19.000 0.006 0.000 1.313 134 A HN 2.065 nan 8.150 nan 0.000 0.411 135 I N -3.073 117.500 120.570 0.005 0.000 2.969 135 I HA 0.743 4.913 4.170 0.000 0.000 0.307 135 I C 0.145 176.264 176.117 0.004 0.000 1.149 135 I CA -1.199 60.103 61.300 0.004 0.000 1.008 135 I CB 2.061 40.063 38.000 0.003 0.000 1.232 135 I HN 0.813 nan 8.210 nan 0.000 0.435 136 R N 1.172 121.674 120.500 0.003 0.000 3.525 136 R HA -0.099 4.241 4.340 0.000 0.000 0.276 136 R C -0.482 175.820 176.300 0.004 0.000 1.116 136 R CA 0.322 56.424 56.100 0.003 0.000 0.745 136 R CB -2.198 28.104 30.300 0.004 0.000 1.185 136 R HN 0.530 nan 8.270 nan 0.000 0.454 137 V N 0.465 120.381 119.914 0.004 0.000 2.814 137 V HA 0.128 4.248 4.120 0.000 0.000 0.307 137 V C 1.869 177.965 176.094 0.004 0.000 1.089 137 V CA 1.774 64.076 62.300 0.004 0.000 1.212 137 V CB 1.170 32.995 31.823 0.004 0.000 0.912 137 V HN 0.785 nan 8.190 nan 0.000 0.497 138 G N 3.292 112.095 108.800 0.004 0.000 2.153 138 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 138 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 138 G C 0.217 175.119 174.900 0.003 0.000 0.994 138 G CA 0.513 45.615 45.100 0.004 0.000 0.698 138 G HN 1.370 nan 8.290 nan 0.000 0.521 139 T N -4.090 110.467 114.554 0.004 0.000 2.907 139 T HA 0.739 5.090 4.350 0.000 0.000 0.290 139 T C -1.573 173.130 174.700 0.004 0.000 1.066 139 T CA -0.997 61.105 62.100 0.004 0.000 1.012 139 T CB 2.637 71.507 68.868 0.003 0.000 1.184 139 T HN -0.143 nan 8.240 nan 0.000 0.522 140 P HA 0.056 nan 4.420 nan 0.000 0.228 140 P C 0.478 177.781 177.300 0.005 0.000 1.151 140 P CA 0.778 63.880 63.100 0.004 0.000 0.770 140 P CB -0.330 31.372 31.700 0.004 0.000 0.786 141 N N -0.733 117.969 118.700 0.004 0.000 2.336 141 N HA 0.008 4.748 4.740 0.000 0.000 0.189 141 N C 0.464 175.977 175.510 0.005 0.000 1.113 141 N CA -0.181 52.872 53.050 0.005 0.000 0.858 141 N CB -0.099 38.390 38.487 0.004 0.000 0.970 141 N HN 0.261 nan 8.380 nan 0.000 0.471 142 E N 1.356 121.560 120.200 0.005 0.000 2.452 142 E HA 0.043 4.393 4.350 0.000 0.000 0.261 142 E C -0.968 175.636 176.600 0.007 0.000 0.987 142 E CA 0.117 56.520 56.400 0.006 0.000 0.926 142 E CB 0.535 30.238 29.700 0.006 0.000 0.934 142 E HN -0.132 nan 8.360 nan 0.000 0.452 143 V N 3.211 123.129 119.914 0.007 0.000 2.638 143 V HA 0.628 4.748 4.120 0.000 0.000 0.306 143 V C -0.522 175.577 176.094 0.009 0.000 1.052 143 V CA -0.640 61.665 62.300 0.008 0.000 0.885 143 V CB 1.565 33.392 31.823 0.008 0.000 0.999 143 V HN 0.790 nan 8.190 nan 0.000 0.424 144 A N 3.049 125.876 122.820 0.011 0.000 2.343 144 A HA 0.909 5.229 4.320 0.000 0.000 0.316 144 A C -0.011 177.582 177.584 0.015 0.000 1.104 144 A CA -0.452 51.592 52.037 0.012 0.000 0.768 144 A CB 1.489 20.497 19.000 0.013 0.000 1.213 144 A HN 0.957 nan 8.150 nan 0.000 0.456 145 T N 0.049 114.612 114.554 0.015 0.000 2.856 145 T HA 0.753 5.103 4.350 0.000 0.000 0.283 145 T C -0.920 173.793 174.700 0.021 0.000 1.008 145 T CA -0.738 61.373 62.100 0.017 0.000 0.997 145 T CB 1.668 70.544 68.868 0.014 0.000 0.992 145 T HN 0.520 nan 8.240 nan 0.000 0.454 146 E N 2.043 122.258 120.200 0.025 0.000 2.224 146 E HA 0.508 4.859 4.350 0.000 0.000 0.265 146 E C -1.057 175.561 176.600 0.029 0.000 0.878 146 E CA -0.771 55.647 56.400 0.031 0.000 0.759 146 E CB 2.506 32.229 29.700 0.039 0.000 1.164 146 E HN 0.541 nan 8.360 nan 0.000 0.414 147 V N 1.739 121.670 119.914 0.029 0.000 2.417 147 V HA 0.320 4.440 4.120 0.000 0.000 0.291 147 V C 0.173 176.286 176.094 0.033 0.000 1.024 147 V CA -0.660 61.656 62.300 0.027 0.000 0.861 147 V CB 1.769 33.603 31.823 0.018 0.000 0.985 147 V HN 0.597 nan 8.190 nan 0.000 0.436 148 S N 4.418 120.139 115.700 0.035 0.000 2.433 148 S HA 0.644 5.114 4.470 0.000 0.000 0.310 148 S C -0.708 173.929 174.600 0.061 0.000 1.097 148 S CA -0.469 57.754 58.200 0.039 0.000 1.103 148 S CB 1.108 64.319 63.200 0.019 0.000 0.992 148 S HN 0.487 nan 8.310 nan 0.000 0.469 149 V N 6.834 126.788 119.914 0.066 0.000 2.398 149 V HA 0.518 4.639 4.120 0.000 0.000 0.286 149 V C -0.158 175.998 176.094 0.103 0.000 1.026 149 V CA -0.829 61.512 62.300 0.068 0.000 0.868 149 V CB 1.361 33.210 31.823 0.043 0.000 0.982 149 V HN 0.864 nan 8.190 nan 0.000 0.443 150 N N 2.678 121.445 118.700 0.111 0.000 2.238 150 N HA 0.686 5.426 4.740 0.000 0.000 0.302 150 N C -0.660 174.893 175.510 0.071 0.000 1.072 150 N CA -0.435 52.695 53.050 0.134 0.000 0.792 150 N CB 2.860 41.470 38.487 0.204 0.000 1.425 150 N HN 0.779 nan 8.380 nan 0.000 0.478 151 T N -2.972 111.606 114.554 0.040 0.000 2.909 151 T HA 0.539 4.889 4.350 0.000 0.000 0.299 151 T C 0.960 175.641 174.700 -0.030 0.000 1.073 151 T CA -0.748 61.372 62.100 0.033 0.000 0.999 151 T CB 1.879 70.809 68.868 0.105 0.000 1.098 151 T HN 0.401 nan 8.240 nan 0.000 0.477 152 A N 1.864 124.670 122.820 -0.023 0.000 1.948 152 A HA 0.018 4.338 4.320 0.000 0.000 0.220 152 A C 1.775 179.344 177.584 -0.025 0.000 1.177 152 A CA 1.687 53.689 52.037 -0.058 0.000 0.636 152 A CB -1.152 17.835 19.000 -0.022 0.000 0.815 152 A HN 0.914 nan 8.150 nan 0.000 0.449 153 F N 1.048 120.940 119.950 -0.097 0.000 2.046 153 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 153 F C 2.347 178.078 175.800 -0.116 0.000 1.123 153 F CA 1.885 59.830 58.000 -0.091 0.000 1.199 153 F CB -0.911 38.048 39.000 -0.068 0.000 0.972 153 F HN 0.186 nan 8.300 nan 0.000 0.474 154 G N -0.226 108.497 108.800 -0.127 0.000 2.404 154 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 154 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 154 G C 1.734 176.475 174.900 -0.264 0.000 1.174 154 G CA 1.181 46.150 45.100 -0.219 0.000 0.780 154 G HN 0.368 nan 8.290 nan 0.000 0.537 155 V N 0.525 120.242 119.914 -0.328 0.000 2.358 155 V HA -0.103 4.017 4.120 0.000 0.000 0.246 155 V C 2.763 178.594 176.094 -0.438 0.000 1.047 155 V CA 1.956 63.886 62.300 -0.616 0.000 1.035 155 V CB -0.455 30.754 31.823 -1.023 0.000 0.658 155 V HN 0.350 nan 8.190 nan 0.000 0.452 156 R N -0.089 120.227 120.500 -0.306 0.000 2.096 156 R HA -0.160 4.180 4.340 0.000 0.000 0.235 156 R C 2.547 178.758 176.300 -0.148 0.000 1.127 156 R CA 1.539 57.525 56.100 -0.190 0.000 0.968 156 R CB -0.143 30.077 30.300 -0.134 0.000 0.861 156 R HN 0.423 nan 8.270 nan 0.000 0.440 157 R N -0.539 119.818 120.500 -0.238 0.000 2.081 157 R HA -0.100 4.241 4.340 0.000 0.000 0.235 157 R C 2.217 178.495 176.300 -0.036 0.000 1.131 157 R CA 1.634 57.614 56.100 -0.201 0.000 0.960 157 R CB -0.158 29.861 30.300 -0.467 0.000 0.856 157 R HN 0.102 nan 8.270 nan 0.000 0.436 158 V N -0.091 119.811 119.914 -0.019 0.000 2.488 158 V HA -0.145 3.975 4.120 0.000 0.000 0.246 158 V C 2.174 178.337 176.094 0.115 0.000 1.046 158 V CA 1.203 63.565 62.300 0.104 0.000 1.053 158 V CB -0.052 31.880 31.823 0.182 0.000 0.679 158 V HN 0.119 nan 8.190 nan 0.000 0.458 159 V N 0.508 120.466 119.914 0.074 0.000 2.358 159 V HA -0.231 3.890 4.120 0.000 0.000 0.246 159 V C 2.738 178.955 176.094 0.205 0.000 1.047 159 V CA 1.961 64.350 62.300 0.148 0.000 1.035 159 V CB -1.030 30.874 31.823 0.134 0.000 0.658 159 V HN 0.545 nan 8.190 nan 0.000 0.452 160 A N 0.201 123.107 122.820 0.144 0.000 1.883 160 A HA -0.334 3.986 4.320 0.000 0.000 0.217 160 A C 2.050 179.712 177.584 0.131 0.000 1.186 160 A CA 2.403 54.530 52.037 0.149 0.000 0.624 160 A CB -0.776 18.283 19.000 0.100 0.000 0.822 160 A HN 0.629 nan 8.150 nan 0.000 0.444 161 D N -0.564 119.903 120.400 0.113 0.000 2.117 161 D HA -0.014 4.626 4.640 0.000 0.000 0.197 161 D C 2.008 178.349 176.300 0.068 0.000 0.987 161 D CA 1.598 55.663 54.000 0.108 0.000 0.829 161 D CB -0.187 40.687 40.800 0.122 0.000 0.961 161 D HN 0.345 nan 8.370 nan 0.000 0.460 162 A N -0.661 122.182 122.820 0.038 0.000 1.933 162 A HA -0.095 4.225 4.320 0.000 0.000 0.218 162 A C 2.034 179.525 177.584 -0.156 0.000 1.175 162 A CA 0.961 52.969 52.037 -0.048 0.000 0.628 162 A CB -1.094 17.859 19.000 -0.079 0.000 0.814 162 A HN 0.340 nan 8.150 nan 0.000 0.444 163 F N 0.492 120.288 119.950 -0.257 0.000 2.171 163 F HA -0.125 4.402 4.527 0.000 0.000 0.300 163 F C 2.539 178.033 175.800 -0.510 0.000 1.090 163 F CA 1.641 59.285 58.000 -0.593 0.000 1.293 163 F CB -0.108 38.127 39.000 -1.275 0.000 1.013 163 F HN 0.229 nan 8.300 nan 0.000 0.486 164 E N 0.119 120.284 120.200 -0.059 0.000 2.085 164 E HA -0.202 4.148 4.350 0.000 0.000 0.194 164 E C 2.348 179.014 176.600 0.110 0.000 0.994 164 E CA 1.152 57.638 56.400 0.143 0.000 0.801 164 E CB -0.363 29.444 29.700 0.179 0.000 0.743 164 E HN 0.453 nan 8.360 nan 0.000 0.453 165 R N 0.395 120.931 120.500 0.060 0.000 2.075 165 R HA -0.029 4.311 4.340 0.000 0.000 0.232 165 R C 2.399 178.729 176.300 0.050 0.000 1.126 165 R CA 1.081 57.216 56.100 0.059 0.000 0.963 165 R CB -0.291 30.040 30.300 0.050 0.000 0.858 165 R HN 0.094 nan 8.270 nan 0.000 0.435 166 A N 1.347 124.174 122.820 0.012 0.000 1.902 166 A HA -0.207 4.113 4.320 0.000 0.000 0.217 166 A C 2.132 179.770 177.584 0.090 0.000 1.181 166 A CA 1.466 53.518 52.037 0.024 0.000 0.623 166 A CB -0.499 18.463 19.000 -0.064 0.000 0.818 166 A HN 0.257 nan 8.150 nan 0.000 0.443 167 R N -0.339 120.244 120.500 0.139 0.000 2.091 167 R HA -0.128 4.212 4.340 0.000 0.000 0.238 167 R C 2.132 178.510 176.300 0.131 0.000 1.136 167 R CA 1.766 57.986 56.100 0.199 0.000 0.959 167 R CB -0.243 30.258 30.300 0.334 0.000 0.856 167 R HN 0.487 nan 8.270 nan 0.000 0.437 168 R N -0.573 119.990 120.500 0.105 0.000 2.276 168 R HA 0.033 4.373 4.340 0.000 0.000 0.203 168 R C 1.407 177.740 176.300 0.055 0.000 1.017 168 R CA 0.651 56.791 56.100 0.068 0.000 1.010 168 R CB 0.205 30.536 30.300 0.052 0.000 0.900 168 R HN 0.245 nan 8.270 nan 0.000 0.469 169 R N -0.322 120.217 120.500 0.066 0.000 2.051 169 R HA 0.292 4.632 4.340 0.000 0.000 0.121 169 R C 1.097 177.436 176.300 0.066 0.000 1.832 169 R CA -0.403 55.734 56.100 0.061 0.000 1.595 169 R CB 0.214 30.553 30.300 0.067 0.000 1.315 169 R HN -0.083 nan 8.270 nan 0.000 0.472 170 R N 1.144 121.691 120.500 0.077 0.000 2.468 170 R HA 0.219 4.559 4.340 0.000 0.000 0.280 170 R C -0.461 175.902 176.300 0.105 0.000 0.963 170 R CA -0.007 56.140 56.100 0.078 0.000 1.083 170 R CB 0.475 30.813 30.300 0.064 0.000 1.200 170 R HN 0.353 nan 8.270 nan 0.000 0.541 171 K N 1.094 121.561 120.400 0.112 0.000 3.071 171 K HA -0.220 4.100 4.320 0.000 0.000 0.265 171 K C -0.631 176.057 176.600 0.146 0.000 1.060 171 K CA 0.806 57.168 56.287 0.125 0.000 0.767 171 K CB -1.453 31.122 32.500 0.125 0.000 1.241 171 K HN 0.402 nan 8.250 nan 0.000 0.486 172 H N 0.273 119.359 119.070 0.026 0.000 2.609 172 H HA 0.461 5.017 4.556 0.000 0.000 0.344 172 H C -1.461 173.847 175.328 -0.033 0.000 1.040 172 H CA -0.902 55.149 56.048 0.005 0.000 1.216 172 H CB 1.452 31.215 29.762 0.002 0.000 1.529 172 H HN 0.103 nan 8.280 nan 0.000 0.519 173 L N 4.431 125.405 121.223 -0.415 0.000 2.362 173 L HA 0.378 4.718 4.340 0.000 0.000 0.275 173 L C -0.793 175.874 176.870 -0.339 0.000 0.998 173 L CA -0.191 54.444 54.840 -0.341 0.000 0.820 173 L CB 2.019 43.734 42.059 -0.573 0.000 1.270 173 L HN 0.558 nan 8.230 nan 0.000 0.415 174 T N 5.826 120.312 114.554 -0.112 0.000 2.770 174 T HA 0.446 4.796 4.350 0.000 0.000 0.283 174 T C -0.714 173.947 174.700 -0.065 0.000 0.988 174 T CA -0.279 61.802 62.100 -0.032 0.000 0.957 174 T CB 0.975 69.935 68.868 0.154 0.000 0.930 174 T HN 0.502 nan 8.240 nan 0.000 0.443 175 L N 5.675 126.889 121.223 -0.014 0.000 2.331 175 L HA 0.577 4.917 4.340 0.000 0.000 0.278 175 L C -0.793 176.049 176.870 -0.046 0.000 1.106 175 L CA -0.052 54.826 54.840 0.063 0.000 0.824 175 L CB 0.563 42.786 42.059 0.274 0.000 1.142 175 L HN 0.407 nan 8.230 nan 0.000 0.443 176 V N 6.359 126.209 119.914 -0.106 0.000 2.409 176 V HA 0.555 4.675 4.120 0.000 0.000 0.291 176 V C -0.140 175.896 176.094 -0.096 0.000 1.020 176 V CA -0.480 61.680 62.300 -0.234 0.000 0.848 176 V CB 1.026 32.675 31.823 -0.290 0.000 0.990 176 V HN 0.937 nan 8.190 nan 0.000 0.430 177 H N 4.007 122.999 119.070 -0.130 0.000 3.997 177 H HA 0.547 5.103 4.556 0.000 0.000 0.371 177 H C -1.145 174.162 175.328 -0.036 0.000 1.530 177 H CA -0.682 55.352 56.048 -0.022 0.000 1.082 177 H CB 1.908 31.769 29.762 0.165 0.000 1.466 177 H HN 0.437 nan 8.280 nan 0.000 0.793 178 K N 1.137 121.807 120.400 0.450 0.000 3.200 178 K HA 0.166 4.486 4.320 0.000 0.000 0.179 178 K C 0.162 176.970 176.600 0.346 0.000 1.153 178 K CA 0.494 56.932 56.287 0.252 0.000 0.836 178 K CB -0.166 32.339 32.500 0.008 0.000 1.051 178 K HN 0.583 nan 8.250 nan 0.000 0.594 179 T N -1.797 113.026 114.554 0.448 0.000 3.035 179 T HA -0.098 4.253 4.350 0.000 0.000 0.268 179 T C 1.331 176.087 174.700 0.094 0.000 1.109 179 T CA 1.130 63.353 62.100 0.205 0.000 1.119 179 T CB -0.269 68.596 68.868 -0.005 0.000 0.900 179 T HN 0.407 nan 8.240 nan 0.000 0.503 180 N N 1.003 119.750 118.700 0.078 0.000 2.354 180 N HA 0.026 4.766 4.740 0.000 0.000 0.179 180 N C 1.604 177.086 175.510 -0.047 0.000 1.021 180 N CA 0.557 53.606 53.050 -0.001 0.000 0.887 180 N CB -0.281 38.187 38.487 -0.031 0.000 0.974 180 N HN 0.403 nan 8.380 nan 0.000 0.437 181 V N -0.144 119.744 119.914 -0.043 0.000 3.484 181 V HA 0.321 4.441 4.120 0.000 0.000 0.252 181 V C 0.377 176.480 176.094 0.015 0.000 1.282 181 V CA -0.033 62.251 62.300 -0.027 0.000 1.104 181 V CB 0.212 32.012 31.823 -0.037 0.000 0.868 181 V HN 0.097 nan 8.190 nan 0.000 0.457 182 L N 1.804 123.076 121.223 0.082 0.000 2.475 182 L HA 0.241 4.581 4.340 0.000 0.000 0.253 182 L C 1.715 178.610 176.870 0.042 0.000 1.137 182 L CA 0.339 55.259 54.840 0.133 0.000 1.058 182 L CB 0.814 43.049 42.059 0.293 0.000 1.382 182 L HN 0.326 nan 8.230 nan 0.000 0.416 183 T N -2.874 111.564 114.554 -0.194 0.000 2.951 183 T HA -0.061 4.289 4.350 0.000 0.000 0.268 183 T C 1.374 175.841 174.700 -0.389 0.000 1.073 183 T CA 0.908 62.791 62.100 -0.360 0.000 1.134 183 T CB -0.143 68.385 68.868 -0.566 0.000 0.884 183 T HN 0.258 nan 8.240 nan 0.000 0.479 184 F N 2.067 122.059 119.950 0.071 0.000 2.188 184 F HA 0.512 5.039 4.527 0.000 0.000 0.289 184 F C 2.973 178.818 175.800 0.075 0.000 1.082 184 F CA 0.177 58.212 58.000 0.058 0.000 1.282 184 F CB -1.188 37.843 39.000 0.052 0.000 1.060 184 F HN 0.213 nan 8.300 nan 0.000 0.493 185 A N 0.586 123.588 122.820 0.304 0.000 1.902 185 A HA -0.036 4.284 4.320 0.000 0.000 0.217 185 A C 2.516 180.186 177.584 0.144 0.000 1.181 185 A CA 1.901 54.113 52.037 0.292 0.000 0.623 185 A CB -1.616 17.620 19.000 0.393 0.000 0.818 185 A HN 0.410 nan 8.150 nan 0.000 0.443 186 G N -0.686 108.120 108.800 0.011 0.000 2.402 186 G HA2 0.061 4.021 3.960 0.000 0.000 0.216 186 G HA3 0.061 4.021 3.960 0.000 0.000 0.216 186 G C 1.528 176.382 174.900 -0.076 0.000 1.162 186 G CA 1.203 46.166 45.100 -0.228 0.000 0.777 186 G HN 0.704 nan 8.290 nan 0.000 0.539 187 G N 0.919 109.703 108.800 -0.028 0.000 2.440 187 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 187 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 187 G C 1.748 176.653 174.900 0.008 0.000 1.154 187 G CA 1.114 46.203 45.100 -0.019 0.000 0.767 187 G HN 0.426 nan 8.290 nan 0.000 0.552 188 L N -0.813 120.429 121.223 0.032 0.000 2.046 188 L HA 0.101 4.441 4.340 0.000 0.000 0.208 188 L C 2.478 179.302 176.870 -0.076 0.000 1.077 188 L CA 1.478 56.304 54.840 -0.025 0.000 0.747 188 L CB -0.606 41.430 42.059 -0.039 0.000 0.896 188 L HN 0.374 nan 8.230 nan 0.000 0.432 189 W N -0.362 120.870 121.300 -0.112 0.000 2.379 189 W HA -0.123 4.537 4.660 0.000 0.000 0.307 189 W C 2.467 178.956 176.519 -0.050 0.000 1.200 189 W CA 1.546 58.839 57.345 -0.087 0.000 1.297 189 W CB -0.344 28.993 29.460 -0.206 0.000 1.140 189 W HN 0.075 nan 8.180 nan 0.000 0.507 190 L N -0.265 121.036 121.223 0.130 0.000 2.012 190 L HA -0.232 4.108 4.340 0.000 0.000 0.210 190 L C 2.556 179.453 176.870 0.045 0.000 1.073 190 L CA 1.498 56.366 54.840 0.047 0.000 0.748 190 L CB -0.785 41.228 42.059 -0.075 0.000 0.891 190 L HN -0.064 nan 8.230 nan 0.000 0.431 191 R N -0.995 119.514 120.500 0.016 0.000 2.092 191 R HA -0.097 4.243 4.340 0.000 0.000 0.231 191 R C 2.276 178.583 176.300 0.012 0.000 1.119 191 R CA 1.666 57.770 56.100 0.007 0.000 0.970 191 R CB -0.337 29.959 30.300 -0.006 0.000 0.864 191 R HN 0.333 nan 8.270 nan 0.000 0.440 192 T N 0.472 115.021 114.554 -0.008 0.000 2.812 192 T HA -0.069 4.281 4.350 0.000 0.000 0.264 192 T C 1.926 176.668 174.700 0.069 0.000 1.042 192 T CA 1.010 63.095 62.100 -0.025 0.000 1.140 192 T CB -0.060 68.719 68.868 -0.148 0.000 0.870 192 T HN -0.022 nan 8.240 nan 0.000 0.445 193 V N 2.175 122.177 119.914 0.148 0.000 2.287 193 V HA -0.191 3.929 4.120 0.000 0.000 0.248 193 V C 2.380 178.633 176.094 0.266 0.000 1.053 193 V CA 1.770 64.250 62.300 0.301 0.000 1.027 193 V CB -0.540 31.451 31.823 0.279 0.000 0.646 193 V HN 0.433 nan 8.190 nan 0.000 0.447 194 D N -0.336 120.150 120.400 0.144 0.000 2.117 194 D HA -0.166 4.475 4.640 0.000 0.000 0.197 194 D C 2.234 178.557 176.300 0.038 0.000 0.987 194 D CA 1.399 55.454 54.000 0.092 0.000 0.829 194 D CB -0.073 40.758 40.800 0.052 0.000 0.961 194 D HN 0.578 nan 8.370 nan 0.000 0.460 195 E N 0.023 120.235 120.200 0.020 0.000 2.046 195 E HA -0.070 4.280 4.350 0.000 0.000 0.190 195 E C 2.316 178.883 176.600 -0.055 0.000 0.982 195 E CA 0.388 56.779 56.400 -0.015 0.000 0.800 195 E CB 0.173 29.865 29.700 -0.013 0.000 0.756 195 E HN 0.020 nan 8.360 nan 0.000 0.449 196 V N 0.986 120.862 119.914 -0.063 0.000 2.490 196 V HA -0.178 3.942 4.120 0.000 0.000 0.250 196 V C 2.324 178.146 176.094 -0.452 0.000 1.061 196 V CA 1.816 64.019 62.300 -0.162 0.000 1.064 196 V CB -0.965 30.815 31.823 -0.072 0.000 0.670 196 V HN 0.427 nan 8.190 nan 0.000 0.461 197 G N -0.204 108.292 108.800 -0.507 0.000 2.485 197 G HA2 -0.278 3.682 3.960 0.000 0.000 0.221 197 G HA3 -0.278 3.682 3.960 0.000 0.000 0.221 197 G C 1.396 176.178 174.900 -0.195 0.000 1.115 197 G CA 0.972 45.779 45.100 -0.488 0.000 0.751 197 G HN 0.601 nan 8.290 nan 0.000 0.567 198 E N -0.769 119.354 120.200 -0.127 0.000 2.204 198 E HA -0.094 4.256 4.350 0.000 0.000 0.195 198 E C 2.131 178.664 176.600 -0.112 0.000 0.990 198 E CA 0.749 57.101 56.400 -0.081 0.000 0.821 198 E CB -0.155 29.508 29.700 -0.063 0.000 0.750 198 E HN 0.442 nan 8.360 nan 0.000 0.477 199 C N -0.181 119.022 119.300 -0.161 0.000 2.626 199 C HA 0.034 4.494 4.460 0.000 0.000 0.266 199 C C 0.286 174.966 174.990 -0.517 0.000 1.317 199 C CA -0.092 58.753 59.018 -0.289 0.000 1.716 199 C CB -0.868 26.695 27.740 -0.296 0.000 1.819 199 C HN 0.324 nan 8.230 nan 0.000 0.578 200 Y N 0.481 120.644 120.300 -0.227 0.000 2.470 200 Y HA 0.247 4.797 4.550 0.000 0.000 0.352 200 Y C -1.578 174.305 175.900 -0.027 0.000 0.967 200 Y CA -1.637 56.395 58.100 -0.113 0.000 1.121 200 Y CB 0.269 38.659 38.460 -0.117 0.000 1.149 200 Y HN 0.179 nan 8.280 nan 0.000 0.641 201 P HA -0.134 nan 4.420 nan 0.000 0.230 201 P C 0.611 177.965 177.300 0.090 0.000 1.158 201 P CA 1.320 64.455 63.100 0.059 0.000 0.769 201 P CB 0.393 32.101 31.700 0.013 0.000 0.807 202 D N -0.574 119.894 120.400 0.113 0.000 2.348 202 D HA -0.006 4.634 4.640 0.000 0.000 0.211 202 D C 0.472 176.866 176.300 0.157 0.000 0.998 202 D CA 0.150 54.219 54.000 0.116 0.000 0.873 202 D CB -0.297 40.566 40.800 0.105 0.000 0.925 202 D HN 0.021 nan 8.370 nan 0.000 0.524 203 V N 1.402 121.451 119.914 0.225 0.000 2.370 203 V HA 0.134 4.254 4.120 0.000 0.000 0.279 203 V C 0.229 176.421 176.094 0.163 0.000 1.029 203 V CA -0.923 61.514 62.300 0.227 0.000 0.870 203 V CB 1.365 33.411 31.823 0.372 0.000 0.984 203 V HN 0.088 nan 8.190 nan 0.000 0.451 204 E N 4.220 124.467 120.200 0.079 0.000 2.338 204 E HA 0.422 4.772 4.350 0.000 0.000 0.272 204 E C -1.205 175.286 176.600 -0.181 0.000 1.029 204 E CA -0.348 56.058 56.400 0.011 0.000 0.872 204 E CB 1.378 31.131 29.700 0.089 0.000 1.015 204 E HN 0.479 nan 8.360 nan 0.000 0.417 205 V N 3.324 123.173 119.914 -0.108 0.000 2.495 205 V HA 0.685 4.805 4.120 0.000 0.000 0.298 205 V C -0.102 175.915 176.094 -0.128 0.000 1.031 205 V CA -0.508 61.697 62.300 -0.157 0.000 0.871 205 V CB 1.237 33.082 31.823 0.036 0.000 0.988 205 V HN 0.843 nan 8.190 nan 0.000 0.432 206 A N 3.914 126.633 122.820 -0.169 0.000 2.386 206 A HA 0.904 5.224 4.320 0.000 0.000 0.308 206 A C -1.724 175.895 177.584 0.059 0.000 1.128 206 A CA -0.604 51.428 52.037 -0.007 0.000 0.789 206 A CB 1.676 20.711 19.000 0.059 0.000 1.325 206 A HN 0.920 nan 8.150 nan 0.000 0.437 207 Y N 0.280 120.566 120.300 -0.023 0.000 2.425 207 Y HA 0.610 5.160 4.550 0.000 0.000 0.344 207 Y C -0.588 175.274 175.900 -0.063 0.000 0.969 207 Y CA -0.409 57.667 58.100 -0.039 0.000 1.052 207 Y CB 1.736 40.165 38.460 -0.051 0.000 1.215 207 Y HN 0.717 nan 8.280 nan 0.000 0.451 208 Q N 4.520 123.587 119.800 -1.222 0.000 2.331 208 Q HA 0.296 4.636 4.340 0.000 0.000 0.272 208 Q C -1.198 174.100 176.000 -1.170 0.000 1.062 208 Q CA -1.187 54.047 55.803 -0.949 0.000 0.806 208 Q CB 2.020 30.567 28.738 -0.318 0.000 1.312 208 Q HN 0.687 nan 8.270 nan 0.000 0.431 209 H N 1.056 119.779 119.070 -0.580 0.000 2.929 209 H HA -0.067 4.489 4.556 0.000 0.000 0.358 209 H C 1.177 176.274 175.328 -0.385 0.000 1.111 209 H CA 0.178 56.029 56.048 -0.328 0.000 1.409 209 H CB 0.958 30.645 29.762 -0.125 0.000 1.373 209 H HN 0.506 nan 8.280 nan 0.000 0.610 210 V N 2.337 122.033 119.914 -0.362 0.000 2.343 210 V HA -0.263 3.857 4.120 0.000 0.000 0.247 210 V C 1.798 177.720 176.094 -0.286 0.000 1.051 210 V CA 2.479 64.487 62.300 -0.486 0.000 1.036 210 V CB -0.312 30.910 31.823 -1.003 0.000 0.654 210 V HN 0.869 nan 8.190 nan 0.000 0.451 211 D N 0.806 121.075 120.400 -0.217 0.000 2.144 211 D HA -0.134 4.507 4.640 0.000 0.000 0.199 211 D C 2.065 178.288 176.300 -0.128 0.000 0.984 211 D CA 1.726 55.640 54.000 -0.142 0.000 0.834 211 D CB -0.709 40.025 40.800 -0.110 0.000 0.955 211 D HN 0.536 nan 8.370 nan 0.000 0.465 212 A N 1.223 123.972 122.820 -0.118 0.000 1.930 212 A HA 0.161 4.481 4.320 0.000 0.000 0.217 212 A C 2.477 179.962 177.584 -0.165 0.000 1.175 212 A CA 2.201 54.137 52.037 -0.169 0.000 0.627 212 A CB -0.849 18.074 19.000 -0.129 0.000 0.815 212 A HN 0.363 nan 8.150 nan 0.000 0.443 213 A N -1.022 121.739 122.820 -0.099 0.000 1.902 213 A HA -0.099 4.221 4.320 0.000 0.000 0.217 213 A C 2.298 179.890 177.584 0.013 0.000 1.181 213 A CA 2.313 54.360 52.037 0.016 0.000 0.623 213 A CB -1.305 17.609 19.000 -0.143 0.000 0.818 213 A HN 0.407 nan 8.150 nan 0.000 0.443 214 T N 0.452 114.960 114.554 -0.077 0.000 2.652 214 T HA -0.165 4.185 4.350 0.000 0.000 0.267 214 T C 1.783 176.468 174.700 -0.026 0.000 1.039 214 T CA 1.719 63.787 62.100 -0.053 0.000 1.153 214 T CB -0.485 68.339 68.868 -0.073 0.000 0.863 214 T HN 0.441 nan 8.240 nan 0.000 0.428 215 I N 0.179 120.698 120.570 -0.086 0.000 2.151 215 I HA -0.265 3.905 4.170 0.000 0.000 0.243 215 I C 2.311 178.393 176.117 -0.058 0.000 1.080 215 I CA 1.787 63.017 61.300 -0.118 0.000 1.339 215 I CB -0.452 37.409 38.000 -0.233 0.000 1.039 215 I HN 0.431 nan 8.210 nan 0.000 0.409 216 H N -0.650 118.433 119.070 0.023 0.000 2.457 216 H HA -0.108 4.448 4.556 0.000 0.000 0.294 216 H C 2.286 177.666 175.328 0.088 0.000 1.064 216 H CA 0.858 56.903 56.048 -0.006 0.000 1.330 216 H CB 0.069 29.775 29.762 -0.093 0.000 1.395 216 H HN 0.262 nan 8.280 nan 0.000 0.541 217 M N 0.106 119.901 119.600 0.324 0.000 2.267 217 M HA -0.161 4.319 4.480 0.000 0.000 0.263 217 M C 1.012 177.415 176.300 0.171 0.000 1.063 217 M CA 1.128 56.596 55.300 0.280 0.000 1.090 217 M CB 0.284 32.973 32.600 0.149 0.000 1.392 217 M HN 0.279 nan 8.290 nan 0.000 0.422 218 I N -1.270 119.365 120.570 0.108 0.000 2.867 218 I HA -0.058 4.112 4.170 0.000 0.000 0.265 218 I C 2.341 178.491 176.117 0.056 0.000 1.162 218 I CA 1.429 62.770 61.300 0.068 0.000 1.471 218 I CB -1.504 36.518 38.000 0.036 0.000 1.123 218 I HN 0.360 nan 8.210 nan 0.000 0.440 219 T N -3.306 111.285 114.554 0.062 0.000 3.015 219 T HA 0.093 4.443 4.350 0.000 0.000 0.250 219 T C 0.695 175.411 174.700 0.027 0.000 1.057 219 T CA 0.287 62.415 62.100 0.046 0.000 1.066 219 T CB 0.379 69.280 68.868 0.055 0.000 0.959 219 T HN 0.072 nan 8.240 nan 0.000 0.488 220 D N 1.290 121.699 120.400 0.015 0.000 3.404 220 D HA 0.251 4.891 4.640 0.000 0.000 0.329 220 D C -2.037 174.160 176.300 -0.171 0.000 1.421 220 D CA -1.312 52.629 54.000 -0.098 0.000 0.742 220 D CB 0.886 41.576 40.800 -0.183 0.000 1.290 220 D HN 0.053 nan 8.370 nan 0.000 0.600 221 P HA -0.013 nan 4.420 nan 0.000 0.225 221 P C 1.504 178.822 177.300 0.031 0.000 1.148 221 P CA 0.672 63.828 63.100 0.095 0.000 0.779 221 P CB 0.141 31.995 31.700 0.258 0.000 0.780 222 G N 1.322 110.093 108.800 -0.049 0.000 2.625 222 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 222 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 222 G C 1.640 176.418 174.900 -0.203 0.000 1.132 222 G CA 0.029 45.092 45.100 -0.062 0.000 0.782 222 G HN 0.396 nan 8.290 nan 0.000 0.538 223 R N -0.913 119.323 120.500 -0.440 0.000 2.275 223 R HA 0.160 4.500 4.340 0.000 0.000 0.199 223 R C -0.242 175.670 176.300 -0.648 0.000 0.989 223 R CA -0.050 55.677 56.100 -0.621 0.000 1.016 223 R CB -0.208 29.591 30.300 -0.834 0.000 0.918 223 R HN 0.184 nan 8.270 nan 0.000 0.473 224 F N 1.103 120.896 119.950 -0.261 0.000 2.404 224 F HA 0.248 4.776 4.527 0.000 0.000 0.339 224 F C 0.892 176.662 175.800 -0.051 0.000 1.105 224 F CA -1.250 56.598 58.000 -0.253 0.000 1.087 224 F CB 1.560 40.163 39.000 -0.663 0.000 1.143 224 F HN -0.103 nan 8.300 nan 0.000 0.491 225 D N 1.054 121.604 120.400 0.251 0.000 3.094 225 D HA 0.161 4.801 4.640 0.000 0.000 0.267 225 D C -0.663 175.774 176.300 0.229 0.000 1.542 225 D CA 0.780 54.913 54.000 0.221 0.000 1.157 225 D CB 0.366 41.273 40.800 0.179 0.000 1.098 225 D HN 0.114 nan 8.370 nan 0.000 0.340 226 V N 1.860 121.872 119.914 0.163 0.000 2.495 226 V HA 0.449 4.569 4.120 0.000 0.000 0.298 226 V C -0.055 176.057 176.094 0.031 0.000 1.031 226 V CA -0.686 61.666 62.300 0.087 0.000 0.871 226 V CB 1.807 33.634 31.823 0.008 0.000 0.988 226 V HN 0.170 nan 8.190 nan 0.000 0.432 227 I N 4.410 124.975 120.570 -0.008 0.000 2.441 227 I HA 0.558 4.728 4.170 0.000 0.000 0.295 227 I C -0.592 175.483 176.117 -0.070 0.000 0.994 227 I CA -0.806 60.431 61.300 -0.106 0.000 1.144 227 I CB 2.083 39.922 38.000 -0.268 0.000 1.314 227 I HN 0.365 nan 8.210 nan 0.000 0.445 228 V N 5.604 125.475 119.914 -0.071 0.000 2.628 228 V HA 0.757 4.878 4.120 0.000 0.000 0.306 228 V C -0.440 175.614 176.094 -0.067 0.000 1.045 228 V CA 0.173 62.470 62.300 -0.005 0.000 0.905 228 V CB 2.133 34.001 31.823 0.075 0.000 0.997 228 V HN 0.908 nan 8.190 nan 0.000 0.436 229 T N 3.099 117.582 114.554 -0.118 0.000 2.711 229 T HA 0.368 4.718 4.350 0.000 0.000 0.302 229 T C -1.532 172.907 174.700 -0.436 0.000 1.373 229 T CA -0.112 61.774 62.100 -0.357 0.000 1.000 229 T CB 1.598 70.348 68.868 -0.196 0.000 1.483 229 T HN 0.970 nan 8.240 nan 0.000 0.499 230 D N 1.135 121.213 120.400 -0.536 0.000 2.478 230 D HA 0.276 4.916 4.640 0.000 0.000 0.274 230 D C 1.026 177.248 176.300 -0.130 0.000 1.234 230 D CA -0.336 53.505 54.000 -0.265 0.000 1.069 230 D CB 0.160 40.794 40.800 -0.275 0.000 1.113 230 D HN 0.414 nan 8.370 nan 0.000 0.571 231 N N -0.809 117.839 118.700 -0.087 0.000 2.106 231 N HA -0.110 4.630 4.740 0.000 0.000 0.188 231 N C 1.716 177.043 175.510 -0.305 0.000 1.029 231 N CA 0.813 53.807 53.050 -0.092 0.000 0.848 231 N CB -0.468 38.010 38.487 -0.014 0.000 1.007 231 N HN 0.561 nan 8.380 nan 0.000 0.423 232 L N -0.691 120.136 121.223 -0.660 0.000 2.023 232 L HA -0.056 4.284 4.340 0.000 0.000 0.205 232 L C 1.800 178.426 176.870 -0.407 0.000 1.073 232 L CA 1.164 55.453 54.840 -0.919 0.000 0.745 232 L CB -0.376 41.024 42.059 -1.098 0.000 0.900 232 L HN -0.037 nan 8.230 nan 0.000 0.435 233 F N 0.532 120.298 119.950 -0.307 0.000 2.186 233 F HA -0.036 4.491 4.527 0.000 0.000 0.299 233 F C 2.544 178.239 175.800 -0.175 0.000 1.090 233 F CA 0.939 58.792 58.000 -0.245 0.000 1.307 233 F CB -1.634 37.171 39.000 -0.325 0.000 1.019 233 F HN 0.129 nan 8.300 nan 0.000 0.489 234 G N -0.567 108.237 108.800 0.007 0.000 2.422 234 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 234 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 234 G C 1.358 176.274 174.900 0.027 0.000 1.146 234 G CA 1.164 46.262 45.100 -0.003 0.000 0.769 234 G HN 0.348 nan 8.290 nan 0.000 0.547 235 D N 0.431 120.866 120.400 0.058 0.000 2.123 235 D HA -0.113 4.527 4.640 0.000 0.000 0.196 235 D C 2.445 178.796 176.300 0.085 0.000 0.992 235 D CA 0.916 54.986 54.000 0.117 0.000 0.833 235 D CB -0.170 40.812 40.800 0.304 0.000 0.954 235 D HN 0.400 nan 8.370 nan 0.000 0.455 236 I N 0.123 120.742 120.570 0.082 0.000 2.193 236 I HA -0.163 4.007 4.170 0.000 0.000 0.240 236 I C 2.326 178.462 176.117 0.031 0.000 1.084 236 I CA 0.951 62.288 61.300 0.062 0.000 1.365 236 I CB -0.372 37.672 38.000 0.074 0.000 1.064 236 I HN 0.158 nan 8.210 nan 0.000 0.410 237 I N -0.906 119.671 120.570 0.012 0.000 2.761 237 I HA -0.120 4.050 4.170 0.000 0.000 0.261 237 I C 2.353 178.477 176.117 0.012 0.000 1.198 237 I CA 1.437 62.725 61.300 -0.019 0.000 1.482 237 I CB -1.049 36.896 38.000 -0.091 0.000 1.100 237 I HN 0.190 nan 8.210 nan 0.000 0.445 238 T N -2.123 112.443 114.554 0.019 0.000 2.857 238 T HA -0.085 4.265 4.350 0.000 0.000 0.266 238 T C 1.512 176.224 174.700 0.020 0.000 1.048 238 T CA 1.371 63.485 62.100 0.024 0.000 1.139 238 T CB -0.625 68.249 68.868 0.010 0.000 0.874 238 T HN 0.308 nan 8.240 nan 0.000 0.455 239 D N 1.081 121.495 120.400 0.023 0.000 2.117 239 D HA 0.038 4.678 4.640 0.000 0.000 0.198 239 D C 1.925 178.242 176.300 0.029 0.000 0.982 239 D CA 0.437 54.450 54.000 0.022 0.000 0.828 239 D CB -0.490 40.324 40.800 0.023 0.000 0.967 239 D HN 0.249 nan 8.370 nan 0.000 0.464 240 L N 0.695 121.939 121.223 0.034 0.000 2.083 240 L HA -0.074 4.266 4.340 0.000 0.000 0.209 240 L C 2.051 178.966 176.870 0.075 0.000 1.083 240 L CA 1.568 56.435 54.840 0.045 0.000 0.752 240 L CB -0.687 41.392 42.059 0.033 0.000 0.899 240 L HN -0.014 nan 8.230 nan 0.000 0.433 241 A N -0.584 122.295 122.820 0.099 0.000 1.908 241 A HA -0.145 4.175 4.320 0.000 0.000 0.218 241 A C 2.445 180.032 177.584 0.004 0.000 1.181 241 A CA 1.906 54.024 52.037 0.135 0.000 0.627 241 A CB -1.148 17.920 19.000 0.113 0.000 0.818 241 A HN 0.552 nan 8.150 nan 0.000 0.445 242 A N -0.293 122.524 122.820 -0.005 0.000 1.898 242 A HA 0.215 4.535 4.320 0.000 0.000 0.216 242 A C 2.505 180.094 177.584 0.007 0.000 1.181 242 A CA 1.957 53.984 52.037 -0.016 0.000 0.620 242 A CB -1.000 18.000 19.000 0.000 0.000 0.819 242 A HN 1.053 nan 8.150 nan 0.000 0.442 243 A N 0.050 122.884 122.820 0.023 0.000 1.902 243 A HA -0.040 4.280 4.320 0.000 0.000 0.217 243 A C 2.259 179.862 177.584 0.032 0.000 1.181 243 A CA 2.180 54.234 52.037 0.028 0.000 0.623 243 A CB -1.220 17.799 19.000 0.031 0.000 0.818 243 A HN 1.173 nan 8.150 nan 0.000 0.443 244 V N -3.994 115.948 119.914 0.047 0.000 2.970 244 V HA -0.111 4.009 4.120 0.000 0.000 0.260 244 V C 1.752 177.864 176.094 0.030 0.000 1.100 244 V CA 1.490 63.824 62.300 0.057 0.000 1.122 244 V CB -1.417 30.471 31.823 0.108 0.000 0.721 244 V HN 0.491 nan 8.190 nan 0.000 0.483 245 C N 1.689 120.987 119.300 -0.003 0.000 2.693 245 C HA 0.700 5.160 4.460 0.000 0.000 0.286 245 C C 1.938 176.929 174.990 0.002 0.000 1.277 245 C CA 0.352 59.347 59.018 -0.037 0.000 1.705 245 C CB -1.273 26.396 27.740 -0.117 0.000 1.879 245 C HN 1.000 nan 8.230 nan 0.000 0.607 246 G N -0.027 108.784 108.800 0.018 0.000 2.179 246 G HA2 0.285 4.245 3.960 0.000 0.000 0.220 246 G HA3 0.285 4.245 3.960 0.000 0.000 0.220 246 G C 0.382 175.303 174.900 0.035 0.000 0.990 246 G CA -0.101 45.017 45.100 0.031 0.000 0.646 246 G HN 1.619 nan 8.290 nan 0.000 0.517 247 G N -1.073 107.746 108.800 0.031 0.000 2.515 247 G HA2 0.274 4.234 3.960 0.000 0.000 0.686 247 G HA3 0.274 4.234 3.960 0.000 0.000 0.686 247 G C 0.737 175.664 174.900 0.044 0.000 1.274 247 G CA 0.044 45.165 45.100 0.035 0.000 0.874 247 G HN 1.597 nan 8.290 nan 0.000 0.631 248 I N -1.270 119.329 120.570 0.048 0.000 2.756 248 I HA 0.210 4.380 4.170 0.000 0.000 0.262 248 I C 2.069 178.252 176.117 0.111 0.000 1.225 248 I CA 1.599 62.935 61.300 0.061 0.000 1.472 248 I CB -0.302 37.731 38.000 0.054 0.000 1.094 248 I HN 0.738 nan 8.210 nan 0.000 0.454 249 G N 1.880 110.745 108.800 0.108 0.000 2.586 249 G HA2 0.020 3.980 3.960 0.000 0.000 0.215 249 G HA3 0.020 3.980 3.960 0.000 0.000 0.215 249 G C 1.253 176.241 174.900 0.147 0.000 1.128 249 G CA 0.364 45.544 45.100 0.134 0.000 0.774 249 G HN 0.500 nan 8.290 nan 0.000 0.543 250 L N 0.095 121.387 121.223 0.115 0.000 3.289 250 L HA 0.489 4.829 4.340 0.000 0.000 0.291 250 L C 0.558 177.489 176.870 0.102 0.000 1.279 250 L CA -0.480 54.427 54.840 0.113 0.000 1.025 250 L CB 0.747 42.874 42.059 0.113 0.000 1.413 250 L HN 0.145 nan 8.230 nan 0.000 0.593 251 A N 0.535 123.402 122.820 0.079 0.000 2.330 251 A HA 0.894 5.214 4.320 0.000 0.000 0.327 251 A C -0.299 177.295 177.584 0.017 0.000 1.155 251 A CA -0.238 51.823 52.037 0.039 0.000 0.803 251 A CB 1.331 20.339 19.000 0.014 0.000 1.208 251 A HN 0.183 nan 8.150 nan 0.000 0.477 252 A N 0.890 123.721 122.820 0.017 0.000 2.354 252 A HA 0.892 5.212 4.320 0.000 0.000 0.321 252 A C -0.077 177.509 177.584 0.003 0.000 1.125 252 A CA -0.297 51.745 52.037 0.009 0.000 0.799 252 A CB 1.484 20.509 19.000 0.041 0.000 1.293 252 A HN 1.636 nan 8.150 nan 0.000 0.452 253 S N -0.570 115.127 115.700 -0.005 0.000 2.541 253 S HA 0.722 5.192 4.470 0.000 0.000 0.280 253 S C -0.306 174.250 174.600 -0.073 0.000 1.112 253 S CA 0.117 58.290 58.200 -0.046 0.000 0.925 253 S CB 1.474 64.620 63.200 -0.090 0.000 1.067 253 S HN 1.715 nan 8.310 nan 0.000 0.479 254 G N 2.630 111.342 108.800 -0.147 0.000 2.461 254 G HA2 0.504 4.464 3.960 0.000 0.000 0.323 254 G HA3 0.504 4.464 3.960 0.000 0.000 0.323 254 G C -1.278 173.278 174.900 -0.574 0.000 1.229 254 G CA -0.634 44.168 45.100 -0.496 0.000 0.941 254 G HN 0.667 nan 8.290 nan 0.000 0.477 255 N N 1.816 119.971 118.700 -0.908 0.000 2.569 255 N HA 0.363 5.103 4.740 0.000 0.000 0.254 255 N C -0.977 173.900 175.510 -1.055 0.000 1.004 255 N CA -0.185 52.410 53.050 -0.758 0.000 0.904 255 N CB 2.076 40.154 38.487 -0.681 0.000 1.165 255 N HN 0.335 nan 8.380 nan 0.000 0.513 256 I N 0.704 120.890 120.570 -0.641 0.000 2.433 256 I HA 0.152 4.322 4.170 0.000 0.000 0.292 256 I C -0.157 175.706 176.117 -0.423 0.000 1.001 256 I CA -0.775 60.193 61.300 -0.554 0.000 1.119 256 I CB 2.088 39.864 38.000 -0.374 0.000 1.289 256 I HN 0.204 nan 8.210 nan 0.000 0.438 257 D N 5.348 125.606 120.400 -0.237 0.000 2.456 257 D HA 0.334 4.974 4.640 0.000 0.000 0.219 257 D C 0.829 177.137 176.300 0.013 0.000 1.126 257 D CA -0.323 53.552 54.000 -0.207 0.000 0.890 257 D CB 1.656 42.508 40.800 0.087 0.000 1.025 257 D HN 0.623 nan 8.370 nan 0.000 0.511 258 A N 2.821 125.675 122.820 0.056 0.000 2.125 258 A HA -0.135 4.185 4.320 0.000 0.000 0.219 258 A C 1.956 179.683 177.584 0.239 0.000 1.156 258 A CA 1.780 53.959 52.037 0.237 0.000 0.671 258 A CB -0.621 18.548 19.000 0.282 0.000 0.794 258 A HN 0.619 nan 8.150 nan 0.000 0.459 259 T N -4.054 110.657 114.554 0.261 0.000 3.088 259 T HA 0.041 4.391 4.350 0.000 0.000 0.259 259 T C 0.966 175.763 174.700 0.161 0.000 1.122 259 T CA 0.632 62.846 62.100 0.190 0.000 1.095 259 T CB -0.367 68.615 68.868 0.190 0.000 0.930 259 T HN 0.598 nan 8.240 nan 0.000 0.508 260 R N -0.401 120.210 120.500 0.185 0.000 4.000 260 R HA -0.235 4.105 4.340 0.000 0.000 0.362 260 R C 1.574 177.960 176.300 0.143 0.000 1.183 260 R CA 0.502 56.706 56.100 0.173 0.000 1.011 260 R CB -2.238 28.137 30.300 0.126 0.000 1.501 260 R HN 0.580 nan 8.270 nan 0.000 0.553 261 A N 0.634 123.539 122.820 0.141 0.000 1.898 261 A HA -0.058 4.263 4.320 0.000 0.000 0.216 261 A C 0.867 178.518 177.584 0.111 0.000 1.181 261 A CA 1.037 53.144 52.037 0.116 0.000 0.620 261 A CB 0.002 19.072 19.000 0.116 0.000 0.819 261 A HN 0.345 nan 8.150 nan 0.000 0.442 262 N N 0.215 118.991 118.700 0.127 0.000 2.417 262 N HA 0.371 5.112 4.740 0.000 0.000 0.300 262 N C -3.058 172.552 175.510 0.166 0.000 1.102 262 N CA -1.567 51.556 53.050 0.120 0.000 0.886 262 N CB 1.059 39.597 38.487 0.087 0.000 1.203 262 N HN 0.111 nan 8.380 nan 0.000 0.496 263 P HA 0.061 nan 4.420 nan 0.000 0.268 263 P C -0.328 177.093 177.300 0.200 0.000 1.205 263 P CA 0.098 63.319 63.100 0.202 0.000 0.771 263 P CB 0.647 32.462 31.700 0.192 0.000 0.858 264 S N 2.607 118.353 115.700 0.077 0.000 2.632 264 S HA 0.509 4.979 4.470 0.000 0.000 0.267 264 S C 0.311 174.685 174.600 -0.377 0.000 1.276 264 S CA -0.481 57.507 58.200 -0.354 0.000 0.998 264 S CB 0.435 63.228 63.200 -0.678 0.000 0.953 264 S HN 0.536 nan 8.310 nan 0.000 0.547 265 M N 2.207 121.259 119.600 -0.913 0.000 2.535 265 M HA 0.602 5.083 4.480 0.000 0.000 0.314 265 M C -2.313 173.378 176.300 -1.015 0.000 1.153 265 M CA -0.533 54.422 55.300 -0.574 0.000 0.924 265 M CB 1.034 33.445 32.600 -0.315 0.000 1.710 265 M HN 0.608 nan 8.290 nan 0.000 0.451 266 F N 2.029 121.887 119.950 -0.153 0.000 2.578 266 F HA 0.574 5.101 4.527 0.000 0.000 0.311 266 F C -0.358 175.381 175.800 -0.102 0.000 1.094 266 F CA -0.373 57.549 58.000 -0.130 0.000 0.923 266 F CB 2.051 40.992 39.000 -0.098 0.000 1.230 266 F HN 0.618 nan 8.300 nan 0.000 0.450 267 E N 1.793 122.008 120.200 0.025 0.000 2.407 267 E HA 0.465 4.815 4.350 0.000 0.000 0.279 267 E C -3.356 173.191 176.600 -0.087 0.000 1.012 267 E CA -2.460 53.911 56.400 -0.047 0.000 0.800 267 E CB 2.704 32.344 29.700 -0.100 0.000 1.276 267 E HN 0.117 nan 8.360 nan 0.000 0.452 268 P HA -0.013 nan 4.420 nan 0.000 0.271 268 P C 0.854 177.959 177.300 -0.326 0.000 1.218 268 P CA -0.401 62.529 63.100 -0.283 0.000 0.780 268 P CB 1.326 32.680 31.700 -0.577 0.000 0.901 269 V N 1.359 121.149 119.914 -0.205 0.000 2.515 269 V HA -0.165 3.955 4.120 0.000 0.000 0.250 269 V C 1.410 177.431 176.094 -0.121 0.000 1.058 269 V CA 1.599 63.822 62.300 -0.127 0.000 1.064 269 V CB -1.983 29.812 31.823 -0.046 0.000 0.675 269 V HN 0.746 nan 8.190 nan 0.000 0.461 270 H N 0.019 119.086 119.070 -0.004 0.000 2.822 270 H HA 0.470 5.026 4.556 0.000 0.000 0.373 270 H C 0.615 175.938 175.328 -0.010 0.000 1.223 270 H CA 0.021 56.066 56.048 -0.005 0.000 1.436 270 H CB -0.007 29.755 29.762 0.000 0.000 1.439 270 H HN 0.130 nan 8.280 nan 0.000 0.618 271 G N -0.628 108.306 108.800 0.223 0.000 2.510 271 G HA2 0.267 4.227 3.960 0.000 0.000 0.280 271 G HA3 0.267 4.227 3.960 0.000 0.000 0.280 271 G C 0.728 175.748 174.900 0.200 0.000 1.386 271 G CA -0.359 44.823 45.100 0.137 0.000 1.047 271 G HN 0.857 nan 8.290 nan 0.000 0.527 272 S N -1.397 114.360 115.700 0.095 0.000 2.562 272 S HA 0.295 4.765 4.470 0.000 0.000 0.221 272 S C 1.599 176.224 174.600 0.041 0.000 0.975 272 S CA 1.059 59.304 58.200 0.075 0.000 0.918 272 S CB -0.255 62.971 63.200 0.043 0.000 0.772 272 S HN 2.105 nan 8.310 nan 0.000 0.531 273 A N 2.726 125.561 122.820 0.026 0.000 2.311 273 A HA -0.115 4.205 4.320 0.000 0.000 0.284 273 A C -0.404 177.180 177.584 -0.001 0.000 1.409 273 A CA 0.717 52.752 52.037 -0.003 0.000 0.764 273 A CB -1.687 17.288 19.000 -0.042 0.000 1.095 273 A HN 0.587 nan 8.150 nan 0.000 0.369 274 P HA -0.157 nan 4.420 nan 0.000 0.219 274 P C 0.869 178.172 177.300 0.006 0.000 1.146 274 P CA 1.602 64.709 63.100 0.012 0.000 0.808 274 P CB -0.003 31.707 31.700 0.017 0.000 0.779 275 D N 0.123 120.523 120.400 0.001 0.000 2.263 275 D HA -0.112 4.528 4.640 0.000 0.000 0.208 275 D C 1.593 177.889 176.300 -0.006 0.000 0.971 275 D CA 0.951 54.950 54.000 -0.002 0.000 0.867 275 D CB -0.330 40.467 40.800 -0.005 0.000 0.929 275 D HN 0.366 nan 8.370 nan 0.000 0.492 276 I N -3.664 116.900 120.570 -0.010 0.000 4.009 276 I HA 0.433 4.603 4.170 0.000 0.000 0.331 276 I C 0.275 176.385 176.117 -0.011 0.000 1.462 276 I CA -0.673 60.618 61.300 -0.014 0.000 1.117 276 I CB 0.353 38.339 38.000 -0.025 0.000 1.091 276 I HN -0.250 nan 8.210 nan 0.000 0.410 277 A N 1.843 124.661 122.820 -0.004 0.000 2.566 277 A HA 0.392 4.712 4.320 0.000 0.000 0.245 277 A C 1.633 179.219 177.584 0.002 0.000 1.056 277 A CA 0.848 52.886 52.037 0.003 0.000 0.757 277 A CB -0.836 18.172 19.000 0.012 0.000 0.979 277 A HN 1.322 nan 8.150 nan 0.000 0.508 278 G N 1.733 110.534 108.800 0.002 0.000 2.168 278 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 278 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 278 G C 0.654 175.553 174.900 -0.002 0.000 0.977 278 G CA 0.825 45.926 45.100 0.002 0.000 0.659 278 G HN 0.852 nan 8.290 nan 0.000 0.533 279 Q N -0.502 119.295 119.800 -0.006 0.000 2.425 279 Q HA 0.348 4.688 4.340 0.000 0.000 0.204 279 Q C 2.010 178.004 176.000 -0.009 0.000 0.933 279 Q CA 0.565 56.363 55.803 -0.007 0.000 0.939 279 Q CB 0.175 28.908 28.738 -0.009 0.000 1.044 279 Q HN 1.514 nan 8.270 nan 0.000 0.513 280 G N 1.179 109.972 108.800 -0.011 0.000 2.198 280 G HA2 -0.278 3.683 3.960 0.000 0.000 0.260 280 G HA3 -0.278 3.683 3.960 0.000 0.000 0.260 280 G C 0.563 175.453 174.900 -0.017 0.000 1.025 280 G CA 0.457 45.549 45.100 -0.013 0.000 0.769 280 G HN 0.416 nan 8.290 nan 0.000 0.507 281 I N 0.375 120.933 120.570 -0.020 0.000 2.927 281 I HA 0.265 4.435 4.170 0.000 0.000 0.268 281 I C 2.077 178.173 176.117 -0.035 0.000 1.153 281 I CA 0.603 61.889 61.300 -0.023 0.000 1.459 281 I CB -0.045 37.941 38.000 -0.022 0.000 1.149 281 I HN 0.399 nan 8.210 nan 0.000 0.443 282 A N 1.375 124.167 122.820 -0.046 0.000 2.511 282 A HA -0.045 4.275 4.320 0.000 0.000 0.242 282 A C -0.163 177.383 177.584 -0.064 0.000 1.069 282 A CA 0.081 52.072 52.037 -0.077 0.000 0.763 282 A CB -0.061 18.882 19.000 -0.095 0.000 1.001 282 A HN 0.229 nan 8.150 nan 0.000 0.498 283 D N 2.766 123.121 120.400 -0.074 0.000 2.325 283 D HA 0.254 4.894 4.640 0.000 0.000 0.251 283 D C -1.533 174.755 176.300 -0.019 0.000 1.196 283 D CA -1.773 52.205 54.000 -0.037 0.000 0.866 283 D CB 1.123 41.918 40.800 -0.008 0.000 1.101 283 D HN 0.260 nan 8.370 nan 0.000 0.476 284 P HA 0.015 nan 4.420 nan 0.000 0.249 284 P C 1.002 178.309 177.300 0.011 0.000 1.229 284 P CA 0.078 63.185 63.100 0.012 0.000 0.788 284 P CB 0.385 32.069 31.700 -0.026 0.000 1.072 285 T N 0.821 115.374 114.554 -0.001 0.000 2.635 285 T HA -0.192 4.158 4.350 0.000 0.000 0.267 285 T C 2.009 176.733 174.700 0.040 0.000 1.040 285 T CA 2.192 64.295 62.100 0.006 0.000 1.156 285 T CB -0.702 68.202 68.868 0.059 0.000 0.863 285 T HN 0.140 nan 8.240 nan 0.000 0.430 286 A N 1.265 124.141 122.820 0.093 0.000 1.902 286 A HA 0.159 4.479 4.320 0.000 0.000 0.217 286 A C 2.636 180.245 177.584 0.042 0.000 1.181 286 A CA 1.876 53.965 52.037 0.087 0.000 0.623 286 A CB -1.067 18.026 19.000 0.156 0.000 0.818 286 A HN 0.525 nan 8.150 nan 0.000 0.443 287 A N -0.194 122.662 122.820 0.061 0.000 1.930 287 A HA -0.042 4.278 4.320 0.000 0.000 0.217 287 A C 2.083 179.674 177.584 0.012 0.000 1.175 287 A CA 1.453 53.504 52.037 0.023 0.000 0.627 287 A CB -0.561 18.468 19.000 0.047 0.000 0.815 287 A HN 0.502 nan 8.150 nan 0.000 0.443 288 I N -0.851 119.722 120.570 0.005 0.000 2.315 288 I HA -0.272 3.898 4.170 0.000 0.000 0.248 288 I C 2.619 178.728 176.117 -0.013 0.000 1.117 288 I CA 1.311 62.602 61.300 -0.014 0.000 1.404 288 I CB -0.299 37.681 38.000 -0.033 0.000 1.071 288 I HN 0.321 nan 8.210 nan 0.000 0.419 289 M N 0.274 119.873 119.600 -0.001 0.000 2.213 289 M HA -0.191 4.289 4.480 0.000 0.000 0.263 289 M C 2.555 178.866 176.300 0.018 0.000 1.062 289 M CA 2.073 57.379 55.300 0.010 0.000 1.105 289 M CB -0.493 32.127 32.600 0.033 0.000 1.385 289 M HN 0.377 nan 8.290 nan 0.000 0.417 290 S N -0.193 115.522 115.700 0.025 0.000 2.402 290 S HA -0.072 4.398 4.470 0.000 0.000 0.229 290 S C 1.798 176.400 174.600 0.002 0.000 1.021 290 S CA 1.025 59.260 58.200 0.058 0.000 0.974 290 S CB -0.854 62.390 63.200 0.073 0.000 0.800 290 S HN 0.287 nan 8.310 nan 0.000 0.484 291 V N 2.510 122.407 119.914 -0.028 0.000 2.392 291 V HA -0.150 3.970 4.120 0.000 0.000 0.249 291 V C 3.164 179.184 176.094 -0.123 0.000 1.059 291 V CA 1.721 63.972 62.300 -0.081 0.000 1.051 291 V CB -1.518 30.275 31.823 -0.051 0.000 0.658 291 V HN 0.695 nan 8.190 nan 0.000 0.455 292 A N -0.317 122.458 122.820 -0.074 0.000 1.902 292 A HA -0.140 4.180 4.320 0.000 0.000 0.217 292 A C 2.200 179.724 177.584 -0.101 0.000 1.181 292 A CA 1.663 53.662 52.037 -0.064 0.000 0.623 292 A CB -0.475 18.516 19.000 -0.016 0.000 0.818 292 A HN 0.504 nan 8.150 nan 0.000 0.443 293 L N -0.924 120.238 121.223 -0.102 0.000 2.046 293 L HA -0.183 4.157 4.340 0.000 0.000 0.208 293 L C 2.650 179.183 176.870 -0.562 0.000 1.077 293 L CA 1.546 56.312 54.840 -0.122 0.000 0.747 293 L CB -0.627 41.495 42.059 0.105 0.000 0.896 293 L HN 0.520 nan 8.230 nan 0.000 0.432 294 L N -0.162 120.468 121.223 -0.988 0.000 2.017 294 L HA -0.242 4.098 4.340 0.000 0.000 0.208 294 L C 2.550 179.071 176.870 -0.581 0.000 1.073 294 L CA 1.379 55.335 54.840 -1.474 0.000 0.745 294 L CB -0.095 41.444 42.059 -0.868 0.000 0.894 294 L HN 0.172 nan 8.230 nan 0.000 0.432 295 L N -1.030 119.996 121.223 -0.329 0.000 2.046 295 L HA -0.232 4.108 4.340 0.000 0.000 0.208 295 L C 2.806 179.580 176.870 -0.160 0.000 1.077 295 L CA 1.500 56.227 54.840 -0.189 0.000 0.747 295 L CB -0.735 41.250 42.059 -0.125 0.000 0.896 295 L HN 0.324 nan 8.230 nan 0.000 0.432 296 S N -0.885 114.755 115.700 -0.098 0.000 2.368 296 S HA -0.285 4.185 4.470 0.000 0.000 0.225 296 S C 2.076 176.701 174.600 0.041 0.000 1.030 296 S CA 1.617 59.839 58.200 0.036 0.000 0.999 296 S CB -0.295 62.968 63.200 0.104 0.000 0.844 296 S HN 0.608 nan 8.310 nan 0.000 0.459 297 H N 0.832 119.855 119.070 -0.078 0.000 2.387 297 H HA 0.085 4.641 4.556 0.000 0.000 0.299 297 H C 1.619 176.936 175.328 -0.018 0.000 1.099 297 H CA 1.926 57.981 56.048 0.012 0.000 1.315 297 H CB -0.317 29.506 29.762 0.100 0.000 1.380 297 H HN 0.383 nan 8.280 nan 0.000 0.513 298 L N -0.756 120.351 121.223 -0.193 0.000 2.599 298 L HA 0.161 4.501 4.340 0.000 0.000 0.230 298 L C 1.581 178.297 176.870 -0.257 0.000 1.141 298 L CA 0.580 55.283 54.840 -0.227 0.000 0.877 298 L CB 0.078 42.069 42.059 -0.114 0.000 1.009 298 L HN 0.713 nan 8.230 nan 0.000 0.447 299 G N -0.092 108.486 108.800 -0.369 0.000 2.157 299 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 299 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 299 G C 0.252 174.701 174.900 -0.751 0.000 0.979 299 G CA -0.308 44.397 45.100 -0.659 0.000 0.650 299 G HN 0.357 nan 8.290 nan 0.000 0.529 300 E N 1.077 121.004 120.200 -0.454 0.000 2.261 300 E HA 0.185 4.535 4.350 0.000 0.000 0.308 300 E C 1.124 177.615 176.600 -0.183 0.000 1.400 300 E CA -0.487 55.760 56.400 -0.255 0.000 1.542 300 E CB -0.108 29.504 29.700 -0.146 0.000 1.369 300 E HN 0.555 nan 8.360 nan 0.000 0.493 301 H N 0.662 119.721 119.070 -0.018 0.000 2.357 301 H HA -0.083 4.473 4.556 0.000 0.000 0.301 301 H C 1.033 176.357 175.328 -0.007 0.000 1.082 301 H CA 0.959 57.001 56.048 -0.010 0.000 1.342 301 H CB 0.332 30.093 29.762 -0.001 0.000 1.389 301 H HN 0.289 nan 8.280 nan 0.000 0.511 302 D N 0.720 121.182 120.400 0.103 0.000 2.117 302 D HA -0.063 4.577 4.640 0.000 0.000 0.198 302 D C 2.324 178.639 176.300 0.025 0.000 0.982 302 D CA 1.206 55.239 54.000 0.055 0.000 0.828 302 D CB -0.378 40.445 40.800 0.037 0.000 0.967 302 D HN 0.302 nan 8.370 nan 0.000 0.464 303 A N 1.109 123.931 122.820 0.002 0.000 1.883 303 A HA -0.105 4.215 4.320 0.000 0.000 0.217 303 A C 2.317 179.894 177.584 -0.010 0.000 1.186 303 A CA 2.473 54.502 52.037 -0.013 0.000 0.624 303 A CB -0.837 18.143 19.000 -0.034 0.000 0.822 303 A HN 0.243 nan 8.150 nan 0.000 0.444 304 A N -0.191 122.626 122.820 -0.005 0.000 1.877 304 A HA 0.151 4.471 4.320 0.000 0.000 0.216 304 A C 2.537 180.133 177.584 0.019 0.000 1.186 304 A CA 2.197 54.234 52.037 0.001 0.000 0.620 304 A CB -1.126 17.886 19.000 0.020 0.000 0.822 304 A HN 1.142 nan 8.150 nan 0.000 0.443 305 A N -0.186 122.656 122.820 0.038 0.000 1.917 305 A HA -0.229 4.091 4.320 0.000 0.000 0.219 305 A C 2.253 179.849 177.584 0.020 0.000 1.182 305 A CA 1.753 53.811 52.037 0.035 0.000 0.633 305 A CB -0.533 18.492 19.000 0.042 0.000 0.819 305 A HN 0.566 nan 8.150 nan 0.000 0.448 306 R N -0.829 119.678 120.500 0.012 0.000 2.083 306 R HA -0.114 4.226 4.340 0.000 0.000 0.237 306 R C 2.086 178.383 176.300 -0.005 0.000 1.137 306 R CA 1.643 57.745 56.100 0.003 0.000 0.951 306 R CB -0.652 29.648 30.300 -0.001 0.000 0.851 306 R HN 0.418 nan 8.270 nan 0.000 0.434 307 V N 1.546 121.454 119.914 -0.010 0.000 2.343 307 V HA -0.242 3.878 4.120 0.000 0.000 0.247 307 V C 1.685 177.765 176.094 -0.022 0.000 1.051 307 V CA 1.876 64.164 62.300 -0.020 0.000 1.036 307 V CB -0.477 31.330 31.823 -0.026 0.000 0.654 307 V HN 0.278 nan 8.190 nan 0.000 0.451 308 D N 0.036 120.432 120.400 -0.007 0.000 2.092 308 D HA -0.152 4.488 4.640 0.000 0.000 0.193 308 D C 2.419 178.706 176.300 -0.021 0.000 0.994 308 D CA 1.120 55.117 54.000 -0.004 0.000 0.828 308 D CB -0.320 40.503 40.800 0.038 0.000 0.963 308 D HN 0.265 nan 8.370 nan 0.000 0.450 309 R N 0.775 121.273 120.500 -0.003 0.000 2.105 309 R HA -0.044 4.296 4.340 0.000 0.000 0.239 309 R C 2.169 178.457 176.300 -0.020 0.000 1.135 309 R CA 1.094 57.191 56.100 -0.005 0.000 0.967 309 R CB -0.889 29.415 30.300 0.006 0.000 0.861 309 R HN 0.176 nan 8.270 nan 0.000 0.442 310 A N 0.522 123.330 122.820 -0.021 0.000 1.929 310 A HA -0.048 4.272 4.320 0.000 0.000 0.216 310 A C 2.514 180.088 177.584 -0.018 0.000 1.176 310 A CA 1.081 53.109 52.037 -0.015 0.000 0.628 310 A CB -0.450 18.540 19.000 -0.017 0.000 0.816 310 A HN 0.084 nan 8.150 nan 0.000 0.444 311 V N 0.238 120.120 119.914 -0.054 0.000 2.295 311 V HA -0.294 3.826 4.120 0.000 0.000 0.246 311 V C 2.446 178.453 176.094 -0.145 0.000 1.049 311 V CA 2.442 64.691 62.300 -0.085 0.000 1.024 311 V CB -0.798 30.932 31.823 -0.155 0.000 0.648 311 V HN 0.657 nan 8.190 nan 0.000 0.447 312 E N 0.043 120.119 120.200 -0.206 0.000 2.077 312 E HA -0.211 4.139 4.350 0.000 0.000 0.193 312 E C 2.320 178.860 176.600 -0.099 0.000 0.989 312 E CA 1.321 57.590 56.400 -0.219 0.000 0.800 312 E CB -0.388 29.253 29.700 -0.099 0.000 0.746 312 E HN 0.607 nan 8.360 nan 0.000 0.452 313 A N 1.159 123.952 122.820 -0.046 0.000 1.883 313 A HA -0.288 4.032 4.320 0.000 0.000 0.217 313 A C 2.012 179.588 177.584 -0.014 0.000 1.186 313 A CA 2.202 54.228 52.037 -0.017 0.000 0.624 313 A CB -0.902 18.100 19.000 0.003 0.000 0.822 313 A HN 0.420 nan 8.150 nan 0.000 0.444 314 H N -0.044 118.986 119.070 -0.066 0.000 2.321 314 H HA -0.021 4.535 4.556 0.000 0.000 0.300 314 H C 1.687 176.982 175.328 -0.055 0.000 1.087 314 H CA 2.000 58.014 56.048 -0.056 0.000 1.319 314 H CB -0.425 29.301 29.762 -0.061 0.000 1.379 314 H HN 0.345 nan 8.280 nan 0.000 0.501 315 L N -0.034 120.957 121.223 -0.387 0.000 2.083 315 L HA -0.117 4.223 4.340 0.000 0.000 0.209 315 L C 2.833 179.563 176.870 -0.233 0.000 1.083 315 L CA 1.012 55.622 54.840 -0.385 0.000 0.752 315 L CB -0.732 41.206 42.059 -0.202 0.000 0.899 315 L HN 0.482 nan 8.230 nan 0.000 0.433 316 A N -0.318 122.416 122.820 -0.144 0.000 2.067 316 A HA -0.143 4.177 4.320 0.000 0.000 0.219 316 A C 2.112 179.648 177.584 -0.079 0.000 1.158 316 A CA 2.003 53.995 52.037 -0.076 0.000 0.661 316 A CB -0.570 18.409 19.000 -0.036 0.000 0.801 316 A HN 0.533 nan 8.150 nan 0.000 0.452 317 T N -3.538 110.951 114.554 -0.110 0.000 3.058 317 T HA 0.124 4.474 4.350 0.000 0.000 0.278 317 T C 1.494 176.141 174.700 -0.090 0.000 0.974 317 T CA 0.277 62.333 62.100 -0.074 0.000 0.893 317 T CB -0.165 68.679 68.868 -0.040 0.000 1.138 317 T HN 0.643 nan 8.240 nan 0.000 0.529 318 R N 2.102 122.494 120.500 -0.180 0.000 2.120 318 R HA 0.250 4.590 4.340 0.000 0.000 0.234 318 R C 1.901 178.157 176.300 -0.073 0.000 1.123 318 R CA 1.022 57.031 56.100 -0.150 0.000 0.975 318 R CB -1.517 28.590 30.300 -0.323 0.000 0.866 318 R HN 0.417 nan 8.270 nan 0.000 0.446 319 G N 0.985 109.741 108.800 -0.074 0.000 2.627 319 G HA2 -0.458 3.502 3.960 0.000 0.000 0.312 319 G HA3 -0.458 3.502 3.960 0.000 0.000 0.312 319 G C 0.509 175.391 174.900 -0.030 0.000 1.299 319 G CA 1.255 46.330 45.100 -0.041 0.000 0.989 319 G HN 0.663 nan 8.290 nan 0.000 0.547 320 S N -0.091 115.599 115.700 -0.015 0.000 2.574 320 S HA 0.427 4.897 4.470 0.000 0.000 0.242 320 S C 0.429 175.029 174.600 -0.001 0.000 0.982 320 S CA 0.948 59.144 58.200 -0.007 0.000 0.977 320 S CB 0.563 63.760 63.200 -0.005 0.000 0.814 320 S HN 0.843 nan 8.310 nan 0.000 0.464 321 E N 2.177 122.378 120.200 0.001 0.000 2.376 321 E HA 0.062 4.412 4.350 0.000 0.000 0.266 321 E C -0.018 176.592 176.600 0.016 0.000 1.009 321 E CA -0.399 56.007 56.400 0.009 0.000 0.902 321 E CB 0.522 30.229 29.700 0.013 0.000 0.972 321 E HN 0.330 nan 8.360 nan 0.000 0.439 322 R N 4.704 125.211 120.500 0.012 0.000 2.351 322 R HA 0.146 4.486 4.340 0.000 0.000 0.318 322 R C -0.785 175.525 176.300 0.017 0.000 1.055 322 R CA 0.091 56.198 56.100 0.013 0.000 0.968 322 R CB 0.113 30.417 30.300 0.006 0.000 0.974 322 R HN 0.479 nan 8.270 nan 0.000 0.439 323 L N 4.039 125.277 121.223 0.025 0.000 2.349 323 L HA 0.461 4.801 4.340 0.000 0.000 0.278 323 L C 0.214 177.089 176.870 0.008 0.000 0.996 323 L CA -0.795 54.060 54.840 0.025 0.000 0.825 323 L CB 1.887 43.981 42.059 0.059 0.000 1.243 323 L HN 0.697 nan 8.230 nan 0.000 0.412 324 A N 2.167 124.986 122.820 -0.002 0.000 2.429 324 A HA 0.226 4.546 4.320 0.000 0.000 0.242 324 A C 1.303 178.873 177.584 -0.023 0.000 1.088 324 A CA 0.202 52.232 52.037 -0.012 0.000 0.784 324 A CB 0.189 19.182 19.000 -0.011 0.000 1.038 324 A HN 0.842 nan 8.150 nan 0.000 0.501 325 T N 0.969 115.508 114.554 -0.026 0.000 2.720 325 T HA -0.179 4.172 4.350 0.000 0.000 0.268 325 T C 2.199 176.872 174.700 -0.045 0.000 1.037 325 T CA 2.287 64.365 62.100 -0.037 0.000 1.144 325 T CB -0.436 68.416 68.868 -0.027 0.000 0.864 325 T HN 1.016 nan 8.240 nan 0.000 0.444 326 S N 1.487 117.167 115.700 -0.033 0.000 2.428 326 S HA -0.106 4.364 4.470 0.000 0.000 0.230 326 S C 1.541 176.117 174.600 -0.041 0.000 1.014 326 S CA 0.808 58.987 58.200 -0.034 0.000 0.957 326 S CB -0.306 62.881 63.200 -0.023 0.000 0.784 326 S HN 0.340 nan 8.310 nan 0.000 0.499 327 D N 1.856 122.234 120.400 -0.036 0.000 2.117 327 D HA -0.014 4.626 4.640 0.000 0.000 0.198 327 D C 2.162 178.423 176.300 -0.065 0.000 0.982 327 D CA 1.017 54.997 54.000 -0.033 0.000 0.828 327 D CB -0.522 40.271 40.800 -0.012 0.000 0.967 327 D HN 0.338 nan 8.370 nan 0.000 0.464 328 V N 1.155 121.004 119.914 -0.108 0.000 2.343 328 V HA -0.167 3.954 4.120 0.000 0.000 0.247 328 V C 2.574 178.516 176.094 -0.253 0.000 1.051 328 V CA 2.058 64.195 62.300 -0.272 0.000 1.036 328 V CB -1.075 30.549 31.823 -0.332 0.000 0.654 328 V HN 0.235 nan 8.190 nan 0.000 0.451 329 G N -0.829 107.882 108.800 -0.148 0.000 2.418 329 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 329 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 329 G C 1.483 176.333 174.900 -0.084 0.000 1.158 329 G CA 0.871 45.905 45.100 -0.109 0.000 0.771 329 G HN 0.554 nan 8.290 nan 0.000 0.545 330 E N 0.044 120.204 120.200 -0.066 0.000 2.058 330 E HA -0.112 4.238 4.350 0.000 0.000 0.194 330 E C 2.788 179.365 176.600 -0.038 0.000 0.997 330 E CA 0.740 57.115 56.400 -0.042 0.000 0.801 330 E CB -0.073 29.609 29.700 -0.029 0.000 0.746 330 E HN 0.332 nan 8.360 nan 0.000 0.450 331 R N 0.222 120.693 120.500 -0.048 0.000 2.081 331 R HA -0.112 4.228 4.340 0.000 0.000 0.235 331 R C 2.395 178.685 176.300 -0.017 0.000 1.131 331 R CA 1.228 57.321 56.100 -0.012 0.000 0.960 331 R CB -0.252 30.073 30.300 0.042 0.000 0.856 331 R HN 0.214 nan 8.270 nan 0.000 0.436 332 I N 0.292 120.819 120.570 -0.072 0.000 2.202 332 I HA -0.217 3.953 4.170 0.000 0.000 0.242 332 I C 2.593 178.689 176.117 -0.035 0.000 1.091 332 I CA 1.058 62.326 61.300 -0.053 0.000 1.368 332 I CB -0.431 37.509 38.000 -0.100 0.000 1.058 332 I HN 0.199 nan 8.210 nan 0.000 0.410 333 A N 0.989 123.784 122.820 -0.041 0.000 1.883 333 A HA -0.231 4.089 4.320 0.000 0.000 0.217 333 A C 2.542 180.116 177.584 -0.017 0.000 1.186 333 A CA 2.051 54.072 52.037 -0.028 0.000 0.624 333 A CB -0.918 18.065 19.000 -0.028 0.000 0.822 333 A HN 0.442 nan 8.150 nan 0.000 0.444 334 A N -0.495 122.316 122.820 -0.014 0.000 1.978 334 A HA 0.178 4.498 4.320 0.000 0.000 0.220 334 A C 2.203 179.786 177.584 -0.002 0.000 1.170 334 A CA 1.883 53.917 52.037 -0.006 0.000 0.636 334 A CB -0.716 18.282 19.000 -0.002 0.000 0.810 334 A HN 1.175 nan 8.150 nan 0.000 0.448 335 A N -1.052 121.767 122.820 -0.001 0.000 2.278 335 A HA 0.506 4.826 4.320 0.000 0.000 0.212 335 A C 0.907 178.489 177.584 -0.003 0.000 1.213 335 A CA -0.257 51.781 52.037 0.001 0.000 0.840 335 A CB -0.343 18.661 19.000 0.008 0.000 0.866 335 A HN 0.440 nan 8.150 nan 0.000 0.489 336 L N 0.000 121.219 121.223 -0.007 0.000 2.949 336 L HA 0.000 4.340 4.340 0.000 0.000 0.249 336 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 336 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502