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 1obd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SITKTELDGI LPLVARGKVR DIYEVDAGTL LFVATDRISA YDVIMENSIP DATA SEQUENCE EKGILLTKLS EFWFKFLSND VRNHLVDIAP GKTIFDYLPA KLSEPKYKTQ DATA SEQUENCE LEDRSLLVHK HKLIPLEVIV RGYITGSAWK EYVKTGTVHG LKQPQGLKES DATA SEQUENCE QEFPEPIFTP STKAXXXXXD ENISPAQAAE LVGEDLSRRV AELAVKLYSK DATA SEQUENCE CKDYAKEKGI IIADTKFEFG IDEKTNEIIL VDEVLTPDSS RFWNGASYKV DATA SEQUENCE GESQDSYDKQ FLRDWLTANK LNGVNGVKMP QDIVDRTRAK YIEAYETLTG DATA SEQUENCE SKW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 I N 4.251 124.838 120.570 0.029 0.000 2.382 3 I HA 0.353 4.528 4.170 0.008 0.000 0.286 3 I C 1.170 177.304 176.117 0.029 0.000 1.002 3 I CA -0.239 61.082 61.300 0.035 0.000 1.135 3 I CB 0.774 38.803 38.000 0.049 0.000 1.288 3 I HN 0.803 nan 8.210 nan 0.000 0.448 4 T N 4.529 119.101 114.554 0.030 0.000 2.953 4 T HA 0.071 4.426 4.350 0.008 0.000 0.247 4 T C 0.772 175.493 174.700 0.034 0.000 1.029 4 T CA 0.722 62.837 62.100 0.026 0.000 1.144 4 T CB 0.506 69.388 68.868 0.023 0.000 0.870 4 T HN 0.429 nan 8.240 nan 0.000 0.446 5 K N 1.953 122.381 120.400 0.046 0.000 2.581 5 K HA 0.323 4.648 4.320 0.008 0.000 0.249 5 K C -1.382 175.269 176.600 0.086 0.000 0.966 5 K CA -0.335 55.987 56.287 0.059 0.000 0.811 5 K CB 1.670 34.199 32.500 0.049 0.000 1.223 5 K HN -0.005 nan 8.250 nan 0.000 0.438 6 T N 2.914 117.542 114.554 0.123 0.000 2.919 6 T HA 0.158 4.513 4.350 0.008 0.000 0.302 6 T C -0.479 174.331 174.700 0.183 0.000 1.031 6 T CA -0.287 61.913 62.100 0.167 0.000 1.127 6 T CB 0.685 69.709 68.868 0.260 0.000 0.952 6 T HN 0.401 nan 8.240 nan 0.000 0.540 7 E N 2.870 123.169 120.200 0.165 0.000 2.518 7 E HA 0.218 4.573 4.350 0.008 0.000 0.240 7 E C 0.009 176.741 176.600 0.219 0.000 0.996 7 E CA -0.231 56.270 56.400 0.168 0.000 0.768 7 E CB 1.140 30.914 29.700 0.124 0.000 1.329 7 E HN 0.543 nan 8.360 nan 0.000 0.408 8 L N 0.933 122.243 121.223 0.144 0.000 2.667 8 L HA 0.107 4.452 4.340 0.008 0.000 0.232 8 L C -0.214 176.623 176.870 -0.056 0.000 1.138 8 L CA -0.111 54.721 54.840 -0.013 0.000 0.921 8 L CB 0.029 41.902 42.059 -0.310 0.000 1.180 8 L HN 0.306 nan 8.230 nan 0.000 0.487 9 D N 1.118 121.570 120.400 0.087 0.000 2.751 9 D HA -0.205 4.440 4.640 0.008 0.000 0.233 9 D C 1.329 177.633 176.300 0.007 0.000 1.149 9 D CA 1.145 55.188 54.000 0.072 0.000 0.682 9 D CB -1.207 39.679 40.800 0.143 0.000 1.068 9 D HN 0.626 nan 8.370 nan 0.000 0.429 10 G N -0.633 108.177 108.800 0.016 0.000 2.168 10 G HA2 -0.406 3.559 3.960 0.008 0.000 0.263 10 G HA3 -0.406 3.559 3.960 0.008 0.000 0.263 10 G C 1.263 176.143 174.900 -0.034 0.000 0.977 10 G CA 0.497 45.605 45.100 0.014 0.000 0.659 10 G HN 0.539 nan 8.290 nan 0.000 0.533 11 I N -0.346 120.151 120.570 -0.121 0.000 2.286 11 I HA 0.053 4.228 4.170 0.008 0.000 0.248 11 I C 1.381 177.436 176.117 -0.104 0.000 1.115 11 I CA 1.188 62.390 61.300 -0.162 0.000 1.392 11 I CB -0.102 37.700 38.000 -0.330 0.000 1.065 11 I HN 0.180 nan 8.210 nan 0.000 0.418 12 L N 0.437 121.609 121.223 -0.085 0.000 2.370 12 L HA 0.448 4.793 4.340 0.008 0.000 0.266 12 L C -2.514 174.449 176.870 0.155 0.000 1.002 12 L CA -2.080 52.772 54.840 0.018 0.000 0.818 12 L CB 1.680 43.741 42.059 0.004 0.000 1.325 12 L HN -0.248 nan 8.230 nan 0.000 0.418 13 P HA 0.156 nan 4.420 nan 0.000 0.275 13 P C -0.755 176.647 177.300 0.169 0.000 1.227 13 P CA -0.497 62.684 63.100 0.135 0.000 0.781 13 P CB 0.934 32.676 31.700 0.070 0.000 0.906 14 L N 3.873 125.127 121.223 0.053 0.000 2.380 14 L HA 0.059 4.404 4.340 0.008 0.000 0.273 14 L C 0.999 177.795 176.870 -0.122 0.000 1.138 14 L CA 0.376 55.104 54.840 -0.187 0.000 0.832 14 L CB 0.842 42.766 42.059 -0.224 0.000 1.124 14 L HN 0.178 nan 8.230 nan 0.000 0.454 15 V N 3.922 123.738 119.914 -0.163 0.000 2.672 15 V HA 0.519 4.644 4.120 0.008 0.000 0.242 15 V C 0.586 176.612 176.094 -0.112 0.000 1.059 15 V CA 0.853 63.099 62.300 -0.090 0.000 1.081 15 V CB -0.074 31.722 31.823 -0.044 0.000 0.752 15 V HN 0.914 nan 8.190 nan 0.000 0.472 16 A N -0.419 122.295 122.820 -0.177 0.000 2.605 16 A HA 0.733 5.058 4.320 0.008 0.000 0.294 16 A C -0.918 176.550 177.584 -0.193 0.000 1.062 16 A CA -0.640 51.305 52.037 -0.153 0.000 0.682 16 A CB 1.366 20.287 19.000 -0.132 0.000 1.278 16 A HN 0.135 nan 8.150 nan 0.000 0.410 17 R N 0.659 121.075 120.500 -0.140 0.000 2.393 17 R HA 0.537 4.882 4.340 0.008 0.000 0.315 17 R C 0.562 176.807 176.300 -0.092 0.000 0.952 17 R CA 0.031 56.057 56.100 -0.123 0.000 0.842 17 R CB 1.961 32.208 30.300 -0.088 0.000 1.163 17 R HN 1.031 nan 8.270 nan 0.000 0.450 18 G N 1.171 109.912 108.800 -0.098 0.000 2.509 18 G HA2 0.070 4.035 3.960 0.008 0.000 0.269 18 G HA3 0.070 4.035 3.960 0.008 0.000 0.269 18 G C 0.400 175.271 174.900 -0.048 0.000 1.416 18 G CA -0.390 44.666 45.100 -0.074 0.000 1.052 18 G HN 0.502 nan 8.290 nan 0.000 0.542 19 K N -1.596 118.783 120.400 -0.036 0.000 2.097 19 K HA -0.029 4.296 4.320 0.008 0.000 0.206 19 K C 1.832 178.419 176.600 -0.022 0.000 1.049 19 K CA 1.171 57.446 56.287 -0.020 0.000 0.933 19 K CB -0.069 32.424 32.500 -0.012 0.000 0.717 19 K HN 0.175 nan 8.250 nan 0.000 0.442 20 V N -0.412 119.481 119.914 -0.035 0.000 3.368 20 V HA 0.084 4.209 4.120 0.008 0.000 0.255 20 V C 0.262 176.334 176.094 -0.037 0.000 1.466 20 V CA -0.129 62.151 62.300 -0.034 0.000 1.095 20 V CB 0.524 32.323 31.823 -0.040 0.000 0.899 20 V HN 0.094 nan 8.190 nan 0.000 0.440 21 R N 0.921 121.385 120.500 -0.060 0.000 2.589 21 R HA 0.533 4.878 4.340 0.008 0.000 0.293 21 R C -1.421 174.817 176.300 -0.104 0.000 0.963 21 R CA -0.643 55.412 56.100 -0.074 0.000 0.905 21 R CB 1.666 31.892 30.300 -0.123 0.000 1.144 21 R HN 0.119 nan 8.270 nan 0.000 0.459 22 D N 2.590 122.947 120.400 -0.071 0.000 2.256 22 D HA 0.361 5.006 4.640 0.008 0.000 0.240 22 D C -0.333 175.866 176.300 -0.168 0.000 1.062 22 D CA -0.212 53.712 54.000 -0.128 0.000 0.832 22 D CB 1.518 42.317 40.800 -0.002 0.000 1.135 22 D HN 0.297 nan 8.370 nan 0.000 0.484 23 I N 2.953 123.330 120.570 -0.322 0.000 2.362 23 I HA 0.282 4.457 4.170 0.008 0.000 0.289 23 I C -0.682 175.245 176.117 -0.318 0.000 0.994 23 I CA -0.798 60.363 61.300 -0.232 0.000 1.158 23 I CB 0.818 38.649 38.000 -0.281 0.000 1.315 23 I HN 0.172 nan 8.210 nan 0.000 0.451 24 Y N 3.433 123.760 120.300 0.044 0.000 2.487 24 Y HA 0.359 4.914 4.550 0.010 0.000 0.337 24 Y C 0.280 176.207 175.900 0.045 0.000 1.076 24 Y CA -0.797 57.323 58.100 0.034 0.000 1.115 24 Y CB 1.537 40.010 38.460 0.021 0.000 1.235 24 Y HN 0.479 nan 8.280 nan 0.000 0.468 25 E N 0.975 121.284 120.200 0.182 0.000 2.167 25 E HA 0.315 4.670 4.350 0.008 0.000 0.284 25 E C -0.436 176.218 176.600 0.091 0.000 1.016 25 E CA -0.169 56.298 56.400 0.111 0.000 0.817 25 E CB 1.024 30.769 29.700 0.074 0.000 1.080 25 E HN 0.624 nan 8.360 nan 0.000 0.397 26 V N 3.925 123.873 119.914 0.057 0.000 2.500 26 V HA 0.019 4.144 4.120 0.008 0.000 0.243 26 V C 0.325 176.430 176.094 0.017 0.000 1.039 26 V CA 1.576 63.892 62.300 0.026 0.000 1.053 26 V CB -0.345 31.478 31.823 0.001 0.000 0.695 26 V HN 0.872 nan 8.190 nan 0.000 0.463 27 D N -2.927 117.483 120.400 0.017 0.000 2.851 27 D HA 0.359 5.005 4.640 0.008 0.000 0.339 27 D C 0.683 176.992 176.300 0.016 0.000 1.347 27 D CA 0.108 54.117 54.000 0.014 0.000 0.888 27 D CB 0.872 41.678 40.800 0.011 0.000 1.431 27 D HN -0.023 nan 8.370 nan 0.000 0.509 28 A N -0.695 122.134 122.820 0.013 0.000 2.019 28 A HA 0.238 4.564 4.320 0.008 0.000 0.219 28 A C 1.755 179.345 177.584 0.010 0.000 1.164 28 A CA 1.992 54.036 52.037 0.013 0.000 0.644 28 A CB -1.110 17.896 19.000 0.010 0.000 0.805 28 A HN 0.711 nan 8.150 nan 0.000 0.449 29 G N -2.130 106.676 108.800 0.009 0.000 3.159 29 G HA2 0.420 4.385 3.960 0.008 0.000 0.232 29 G HA3 0.420 4.385 3.960 0.008 0.000 0.232 29 G C 0.104 175.003 174.900 -0.002 0.000 1.116 29 G CA 0.690 45.794 45.100 0.006 0.000 0.767 29 G HN 0.330 nan 8.290 nan 0.000 0.547 30 T N 0.551 115.097 114.554 -0.014 0.000 2.952 30 T HA 0.606 4.961 4.350 0.008 0.000 0.305 30 T C -0.818 173.866 174.700 -0.028 0.000 1.064 30 T CA -0.401 61.663 62.100 -0.060 0.000 1.008 30 T CB 2.355 71.178 68.868 -0.075 0.000 1.078 30 T HN -0.026 nan 8.240 nan 0.000 0.459 31 L N 2.124 123.316 121.223 -0.052 0.000 2.323 31 L HA 0.753 5.098 4.340 0.008 0.000 0.265 31 L C -1.200 175.681 176.870 0.019 0.000 1.012 31 L CA -1.322 53.549 54.840 0.051 0.000 0.820 31 L CB 1.887 44.056 42.059 0.183 0.000 1.334 31 L HN 0.395 nan 8.230 nan 0.000 0.427 32 L N 1.440 122.763 121.223 0.166 0.000 2.343 32 L HA 0.485 4.830 4.340 0.008 0.000 0.278 32 L C -1.342 175.762 176.870 0.390 0.000 0.996 32 L CA 0.250 55.190 54.840 0.166 0.000 0.831 32 L CB 0.899 43.032 42.059 0.122 0.000 1.232 32 L HN 0.264 nan 8.230 nan 0.000 0.413 33 F N 5.435 125.391 119.950 0.009 0.000 2.361 33 F HA 0.458 4.990 4.527 0.007 0.000 0.364 33 F C -0.080 175.754 175.800 0.057 0.000 1.120 33 F CA -1.110 56.914 58.000 0.040 0.000 1.102 33 F CB 1.451 40.471 39.000 0.034 0.000 1.183 33 F HN 0.126 nan 8.300 nan 0.000 0.476 34 V N 4.129 124.169 119.914 0.209 0.000 2.328 34 V HA 0.414 4.539 4.120 0.008 0.000 0.278 34 V C 0.212 176.366 176.094 0.101 0.000 1.021 34 V CA -0.870 61.526 62.300 0.161 0.000 0.838 34 V CB 1.118 33.061 31.823 0.199 0.000 0.999 34 V HN 0.792 nan 8.190 nan 0.000 0.447 35 A N 4.207 127.081 122.820 0.089 0.000 2.347 35 A HA 0.597 4.922 4.320 0.008 0.000 0.287 35 A C 0.826 178.425 177.584 0.026 0.000 1.199 35 A CA 0.048 52.111 52.037 0.044 0.000 0.851 35 A CB 0.099 19.123 19.000 0.040 0.000 1.118 35 A HN 0.946 nan 8.150 nan 0.000 0.525 36 T N -0.467 114.093 114.554 0.011 0.000 2.814 36 T HA 0.315 4.670 4.350 0.008 0.000 0.284 36 T C 0.075 174.758 174.700 -0.027 0.000 0.998 36 T CA -0.192 61.913 62.100 0.008 0.000 0.935 36 T CB 0.618 69.496 68.868 0.016 0.000 1.167 36 T HN 0.412 nan 8.240 nan 0.000 0.545 37 D N -0.271 120.116 120.400 -0.023 0.000 2.325 37 D HA 0.169 4.814 4.640 0.008 0.000 0.225 37 D C 0.679 176.959 176.300 -0.034 0.000 1.096 37 D CA -0.046 53.926 54.000 -0.047 0.000 0.844 37 D CB -0.024 40.759 40.800 -0.027 0.000 0.925 37 D HN 0.417 nan 8.370 nan 0.000 0.513 38 R N 0.557 121.045 120.500 -0.020 0.000 2.784 38 R HA 0.427 4.772 4.340 0.008 0.000 0.266 38 R C 0.207 176.501 176.300 -0.009 0.000 1.044 38 R CA 0.108 56.205 56.100 -0.005 0.000 1.151 38 R CB 1.265 31.565 30.300 0.000 0.000 1.037 38 R HN 0.087 nan 8.270 nan 0.000 0.478 39 I N 0.040 120.621 120.570 0.020 0.000 2.802 39 I HA 0.271 4.446 4.170 0.008 0.000 0.298 39 I C -0.946 175.200 176.117 0.049 0.000 1.176 39 I CA -0.382 60.942 61.300 0.040 0.000 1.025 39 I CB 2.174 40.225 38.000 0.084 0.000 1.243 39 I HN 0.815 nan 8.210 nan 0.000 0.424 40 S N 5.644 121.370 115.700 0.044 0.000 2.566 40 S HA 0.981 5.456 4.470 0.008 0.000 0.298 40 S C -0.834 173.787 174.600 0.035 0.000 1.083 40 S CA -0.489 57.738 58.200 0.045 0.000 0.978 40 S CB 2.070 65.287 63.200 0.028 0.000 1.073 40 S HN 1.007 nan 8.310 nan 0.000 0.491 41 A N 0.965 123.814 122.820 0.049 0.000 2.520 41 A HA 0.699 5.024 4.320 0.008 0.000 0.298 41 A C -1.040 176.579 177.584 0.059 0.000 1.051 41 A CA -0.862 51.153 52.037 -0.037 0.000 0.690 41 A CB 0.074 19.079 19.000 0.009 0.000 1.281 41 A HN 1.506 nan 8.150 nan 0.000 0.402 42 Y N 0.557 120.889 120.300 0.052 0.000 3.225 42 Y HA -0.251 4.304 4.550 0.008 0.000 0.211 42 Y C 0.806 176.727 175.900 0.035 0.000 1.223 42 Y CA 1.636 59.761 58.100 0.041 0.000 1.284 42 Y CB -1.721 36.761 38.460 0.037 0.000 1.367 42 Y HN 1.075 nan 8.280 nan 0.000 0.566 43 D N -2.017 118.444 120.400 0.102 0.000 3.076 43 D HA -0.160 4.485 4.640 0.008 0.000 0.218 43 D C -0.724 175.619 176.300 0.073 0.000 1.156 43 D CA 1.254 55.298 54.000 0.073 0.000 0.921 43 D CB -0.905 39.937 40.800 0.071 0.000 1.113 43 D HN 0.267 nan 8.370 nan 0.000 0.418 44 V N 0.582 120.551 119.914 0.092 0.000 2.876 44 V HA 0.511 4.636 4.120 0.008 0.000 0.312 44 V C 0.863 177.003 176.094 0.077 0.000 1.085 44 V CA -0.976 61.372 62.300 0.080 0.000 0.945 44 V CB 2.084 33.964 31.823 0.094 0.000 1.017 44 V HN 0.054 nan 8.190 nan 0.000 0.428 45 I N 4.324 124.929 120.570 0.060 0.000 2.474 45 I HA 0.232 4.407 4.170 0.008 0.000 0.287 45 I C 0.378 176.538 176.117 0.071 0.000 1.048 45 I CA -0.124 61.209 61.300 0.055 0.000 1.383 45 I CB 0.876 38.898 38.000 0.037 0.000 1.412 45 I HN 0.419 nan 8.210 nan 0.000 0.531 46 M N 3.754 123.401 119.600 0.078 0.000 2.226 46 M HA 0.041 4.526 4.480 0.008 0.000 0.324 46 M C 1.191 177.530 176.300 0.066 0.000 1.112 46 M CA 0.119 55.472 55.300 0.089 0.000 1.176 46 M CB 0.313 32.971 32.600 0.095 0.000 1.430 46 M HN 0.527 nan 8.290 nan 0.000 0.462 47 E N 1.931 122.172 120.200 0.068 0.000 2.106 47 E HA -0.110 4.246 4.350 0.008 0.000 0.192 47 E C 0.235 176.857 176.600 0.037 0.000 0.984 47 E CA 1.160 57.591 56.400 0.051 0.000 0.806 47 E CB 0.293 30.026 29.700 0.055 0.000 0.750 47 E HN 0.744 nan 8.360 nan 0.000 0.458 48 N N -0.700 118.019 118.700 0.033 0.000 2.563 48 N HA 0.215 4.960 4.740 0.008 0.000 0.288 48 N C -0.681 174.840 175.510 0.018 0.000 1.246 48 N CA -0.278 52.783 53.050 0.018 0.000 0.946 48 N CB 1.057 39.546 38.487 0.004 0.000 1.213 48 N HN 0.022 nan 8.380 nan 0.000 0.578 49 S N -1.114 114.592 115.700 0.010 0.000 2.704 49 S HA 0.608 5.083 4.470 0.008 0.000 0.305 49 S C -0.319 174.287 174.600 0.010 0.000 1.107 49 S CA -0.943 57.263 58.200 0.010 0.000 0.993 49 S CB 0.701 63.905 63.200 0.006 0.000 1.110 49 S HN 0.455 nan 8.310 nan 0.000 0.534 50 I N 2.056 122.633 120.570 0.012 0.000 2.337 50 I HA 0.389 4.564 4.170 0.008 0.000 0.285 50 I C -2.604 173.512 176.117 -0.003 0.000 1.041 50 I CA -2.614 58.701 61.300 0.025 0.000 1.199 50 I CB 0.222 38.275 38.000 0.087 0.000 1.370 50 I HN 0.414 nan 8.210 nan 0.000 0.470 51 P HA 0.064 nan 4.420 nan 0.000 0.262 51 P C 0.209 177.508 177.300 -0.002 0.000 1.182 51 P CA 0.572 63.680 63.100 0.013 0.000 0.761 51 P CB 0.432 32.152 31.700 0.033 0.000 0.795 52 E N 0.571 120.768 120.200 -0.004 0.000 3.916 52 E HA -0.292 4.063 4.350 0.008 0.000 0.331 52 E C 1.135 177.626 176.600 -0.182 0.000 0.729 52 E CA 1.507 57.889 56.400 -0.031 0.000 1.222 52 E CB -1.805 27.942 29.700 0.078 0.000 1.633 52 E HN 0.576 nan 8.360 nan 0.000 0.437 53 K N 0.405 120.679 120.400 -0.209 0.000 2.074 53 K HA -0.173 4.152 4.320 0.008 0.000 0.209 53 K C 2.096 178.498 176.600 -0.330 0.000 1.048 53 K CA 1.982 58.029 56.287 -0.401 0.000 0.926 53 K CB -0.566 31.657 32.500 -0.462 0.000 0.713 53 K HN 0.297 nan 8.250 nan 0.000 0.444 54 G N 0.984 109.672 108.800 -0.186 0.000 2.422 54 G HA2 -0.161 3.804 3.960 0.008 0.000 0.218 54 G HA3 -0.161 3.804 3.960 0.008 0.000 0.218 54 G C 1.483 176.339 174.900 -0.074 0.000 1.140 54 G CA 0.706 45.739 45.100 -0.112 0.000 0.775 54 G HN 0.281 nan 8.290 nan 0.000 0.545 55 I N 0.248 120.776 120.570 -0.069 0.000 2.202 55 I HA -0.119 4.056 4.170 0.008 0.000 0.242 55 I C 2.677 178.714 176.117 -0.133 0.000 1.091 55 I CA 0.712 61.994 61.300 -0.029 0.000 1.368 55 I CB -0.222 37.824 38.000 0.077 0.000 1.058 55 I HN 0.116 nan 8.210 nan 0.000 0.410 56 L N -0.201 120.837 121.223 -0.309 0.000 2.046 56 L HA -0.239 4.106 4.340 0.008 0.000 0.208 56 L C 2.443 179.213 176.870 -0.168 0.000 1.077 56 L CA 1.106 55.693 54.840 -0.421 0.000 0.747 56 L CB -0.499 41.253 42.059 -0.511 0.000 0.896 56 L HN 0.232 nan 8.230 nan 0.000 0.432 57 L N -0.937 120.198 121.223 -0.145 0.000 2.156 57 L HA -0.120 4.225 4.340 0.008 0.000 0.208 57 L C 2.569 179.473 176.870 0.056 0.000 1.095 57 L CA 1.709 56.523 54.840 -0.044 0.000 0.770 57 L CB -1.197 40.797 42.059 -0.108 0.000 0.914 57 L HN 0.166 nan 8.230 nan 0.000 0.439 58 T N -0.640 113.943 114.554 0.049 0.000 2.708 58 T HA -0.199 4.156 4.350 0.008 0.000 0.266 58 T C 1.925 176.724 174.700 0.165 0.000 1.037 58 T CA 1.361 63.534 62.100 0.122 0.000 1.146 58 T CB -0.062 68.867 68.868 0.101 0.000 0.865 58 T HN 0.287 nan 8.240 nan 0.000 0.435 59 K N 0.428 120.908 120.400 0.133 0.000 2.148 59 K HA 0.025 4.350 4.320 0.008 0.000 0.204 59 K C 2.173 178.958 176.600 0.308 0.000 1.050 59 K CA 0.690 57.110 56.287 0.222 0.000 0.942 59 K CB -0.291 32.321 32.500 0.187 0.000 0.724 59 K HN 0.137 nan 8.250 nan 0.000 0.446 60 L N 0.898 122.288 121.223 0.278 0.000 2.056 60 L HA -0.126 4.219 4.340 0.008 0.000 0.207 60 L C 2.283 179.321 176.870 0.280 0.000 1.078 60 L CA 1.679 56.668 54.840 0.249 0.000 0.749 60 L CB -0.704 41.504 42.059 0.248 0.000 0.901 60 L HN -0.010 nan 8.230 nan 0.000 0.433 61 S N -0.716 115.160 115.700 0.293 0.000 2.370 61 S HA -0.218 4.257 4.470 0.008 0.000 0.226 61 S C 1.840 176.603 174.600 0.272 0.000 1.033 61 S CA 1.565 59.920 58.200 0.258 0.000 1.011 61 S CB -0.259 63.077 63.200 0.228 0.000 0.852 61 S HN 0.612 nan 8.310 nan 0.000 0.457 62 E N -0.252 120.162 120.200 0.356 0.000 2.085 62 E HA -0.182 4.173 4.350 0.008 0.000 0.194 62 E C 1.778 178.553 176.600 0.292 0.000 0.994 62 E CA 1.439 58.070 56.400 0.384 0.000 0.801 62 E CB -0.320 29.550 29.700 0.284 0.000 0.743 62 E HN 0.695 nan 8.360 nan 0.000 0.453 63 F N 0.144 120.140 119.950 0.078 0.000 2.095 63 F HA -0.226 4.306 4.527 0.008 0.000 0.298 63 F C 1.707 177.487 175.800 -0.034 0.000 1.104 63 F CA 1.651 59.608 58.000 -0.072 0.000 1.232 63 F CB -0.362 38.456 39.000 -0.303 0.000 0.987 63 F HN 0.025 nan 8.300 nan 0.000 0.475 64 W N -0.766 120.484 121.300 -0.084 0.000 2.388 64 W HA -0.133 4.533 4.660 0.010 0.000 0.294 64 W C 2.218 178.656 176.519 -0.134 0.000 1.212 64 W CA 0.432 57.647 57.345 -0.217 0.000 1.271 64 W CB -0.705 28.692 29.460 -0.104 0.000 1.126 64 W HN -0.016 nan 8.180 nan 0.000 0.535 65 F N 0.918 121.002 119.950 0.222 0.000 2.126 65 F HA -0.219 4.313 4.527 0.007 0.000 0.299 65 F C 2.408 178.231 175.800 0.039 0.000 1.096 65 F CA 1.812 59.885 58.000 0.122 0.000 1.255 65 F CB -1.102 37.967 39.000 0.115 0.000 0.997 65 F HN -0.181 nan 8.300 nan 0.000 0.479 66 K N -0.468 120.033 120.400 0.169 0.000 2.057 66 K HA -0.211 4.114 4.320 0.008 0.000 0.206 66 K C 2.229 178.801 176.600 -0.046 0.000 1.050 66 K CA 1.272 57.580 56.287 0.035 0.000 0.935 66 K CB -0.552 31.950 32.500 0.004 0.000 0.715 66 K HN 0.186 nan 8.250 nan 0.000 0.439 67 F N 1.351 121.086 119.950 -0.358 0.000 2.202 67 F HA -0.098 4.433 4.527 0.008 0.000 0.301 67 F C 1.236 176.944 175.800 -0.154 0.000 1.082 67 F CA 1.302 59.067 58.000 -0.393 0.000 1.313 67 F CB 0.167 38.740 39.000 -0.712 0.000 1.024 67 F HN -0.016 nan 8.300 nan 0.000 0.495 68 L N -0.090 121.137 121.223 0.007 0.000 2.700 68 L HA 0.078 4.423 4.340 0.008 0.000 0.234 68 L C 2.148 179.005 176.870 -0.022 0.000 1.156 68 L CA 0.517 55.344 54.840 -0.023 0.000 0.946 68 L CB -0.536 41.574 42.059 0.086 0.000 1.216 68 L HN 0.171 nan 8.230 nan 0.000 0.493 69 S N -0.708 114.975 115.700 -0.029 0.000 2.419 69 S HA -0.121 4.354 4.470 0.008 0.000 0.233 69 S C 1.489 176.067 174.600 -0.037 0.000 1.016 69 S CA 0.971 59.167 58.200 -0.006 0.000 0.974 69 S CB -0.216 62.980 63.200 -0.005 0.000 0.786 69 S HN 0.475 nan 8.310 nan 0.000 0.492 70 N N 1.528 120.183 118.700 -0.075 0.000 2.412 70 N HA 0.105 4.850 4.740 0.008 0.000 0.184 70 N C 0.426 175.892 175.510 -0.073 0.000 1.101 70 N CA 0.653 53.659 53.050 -0.074 0.000 0.881 70 N CB 0.002 38.435 38.487 -0.089 0.000 0.969 70 N HN 0.571 nan 8.380 nan 0.000 0.459 71 D N -0.143 120.212 120.400 -0.075 0.000 2.338 71 D HA 0.071 4.716 4.640 0.008 0.000 0.208 71 D C 0.245 176.514 176.300 -0.053 0.000 0.997 71 D CA 0.394 54.352 54.000 -0.070 0.000 0.880 71 D CB 1.457 42.209 40.800 -0.080 0.000 0.980 71 D HN -0.100 nan 8.370 nan 0.000 0.509 72 V N 0.443 120.340 119.914 -0.029 0.000 3.000 72 V HA 0.217 4.342 4.120 0.008 0.000 0.300 72 V C -1.226 174.873 176.094 0.008 0.000 1.251 72 V CA -0.971 61.320 62.300 -0.014 0.000 0.972 72 V CB 2.961 34.787 31.823 0.005 0.000 1.065 72 V HN -0.108 nan 8.190 nan 0.000 0.431 73 R N 3.638 124.133 120.500 -0.009 0.000 2.594 73 R HA 0.431 4.776 4.340 0.008 0.000 0.272 73 R C -0.168 176.133 176.300 0.002 0.000 1.074 73 R CA 0.341 56.435 56.100 -0.011 0.000 1.105 73 R CB 0.658 30.935 30.300 -0.038 0.000 1.008 73 R HN 0.968 nan 8.270 nan 0.000 0.472 74 N N -0.414 118.281 118.700 -0.008 0.000 2.469 74 N HA 0.086 4.831 4.740 0.008 0.000 0.286 74 N C -0.073 175.433 175.510 -0.006 0.000 1.275 74 N CA -0.718 52.304 53.050 -0.047 0.000 0.790 74 N CB 0.740 39.138 38.487 -0.148 0.000 1.446 74 N HN 0.731 nan 8.380 nan 0.000 0.501 75 H N -1.132 117.835 119.070 -0.172 0.000 2.547 75 H HA 0.301 4.862 4.556 0.008 0.000 0.266 75 H C -0.162 175.085 175.328 -0.136 0.000 0.988 75 H CA -0.670 55.370 56.048 -0.013 0.000 1.147 75 H CB -0.021 29.756 29.762 0.025 0.000 1.365 75 H HN 0.141 nan 8.280 nan 0.000 0.589 76 L N 2.509 123.626 121.223 -0.177 0.000 2.453 76 L HA 0.033 4.378 4.340 0.008 0.000 0.272 76 L C 0.060 176.777 176.870 -0.255 0.000 1.182 76 L CA -0.469 54.163 54.840 -0.346 0.000 0.858 76 L CB 1.198 43.044 42.059 -0.354 0.000 1.120 76 L HN 0.105 nan 8.230 nan 0.000 0.474 77 V N 2.131 121.762 119.914 -0.472 0.000 2.572 77 V HA -0.057 4.068 4.120 0.008 0.000 0.291 77 V C 0.335 176.251 176.094 -0.297 0.000 1.039 77 V CA -0.220 61.787 62.300 -0.489 0.000 1.055 77 V CB 1.134 32.562 31.823 -0.658 0.000 0.969 77 V HN 0.688 nan 8.190 nan 0.000 0.482 78 D N 4.818 125.131 120.400 -0.146 0.000 2.412 78 D HA 0.077 4.722 4.640 0.008 0.000 0.257 78 D C -0.199 175.966 176.300 -0.225 0.000 1.217 78 D CA -0.145 53.785 54.000 -0.117 0.000 0.897 78 D CB 0.304 41.090 40.800 -0.023 0.000 1.132 78 D HN 0.216 nan 8.370 nan 0.000 0.493 79 I N 3.464 123.886 120.570 -0.247 0.000 2.352 79 I HA 0.271 4.446 4.170 0.008 0.000 0.290 79 I C 0.953 177.058 176.117 -0.020 0.000 1.036 79 I CA -0.966 60.164 61.300 -0.283 0.000 1.336 79 I CB 0.065 37.916 38.000 -0.249 0.000 1.407 79 I HN 0.414 nan 8.210 nan 0.000 0.497 80 A N 9.937 132.844 122.820 0.144 0.000 2.483 80 A HA 0.393 4.718 4.320 0.008 0.000 0.238 80 A C -2.031 175.610 177.584 0.095 0.000 1.070 80 A CA -0.846 51.271 52.037 0.133 0.000 0.770 80 A CB -0.719 18.385 19.000 0.174 0.000 1.008 80 A HN 0.538 nan 8.150 nan 0.000 0.497 81 P HA 0.145 nan 4.420 nan 0.000 0.264 81 P C 0.955 178.289 177.300 0.058 0.000 1.183 81 P CA 1.637 64.768 63.100 0.052 0.000 0.763 81 P CB 0.515 32.239 31.700 0.039 0.000 0.807 82 G N 1.519 110.353 108.800 0.056 0.000 2.225 82 G HA2 -0.196 3.769 3.960 0.008 0.000 0.254 82 G HA3 -0.196 3.769 3.960 0.008 0.000 0.254 82 G C 0.207 175.149 174.900 0.070 0.000 0.988 82 G CA 0.033 45.166 45.100 0.054 0.000 0.625 82 G HN 0.557 nan 8.290 nan 0.000 0.527 83 K N 0.726 121.185 120.400 0.099 0.000 2.211 83 K HA 0.763 5.088 4.320 0.008 0.000 0.237 83 K C 0.517 177.208 176.600 0.152 0.000 1.002 83 K CA 0.280 56.652 56.287 0.142 0.000 0.885 83 K CB 1.531 34.162 32.500 0.219 0.000 1.136 83 K HN 0.529 nan 8.250 nan 0.000 0.448 84 T N -3.493 111.175 114.554 0.190 0.000 2.888 84 T HA 0.363 4.718 4.350 0.008 0.000 0.288 84 T C 1.680 176.480 174.700 0.166 0.000 1.063 84 T CA -0.888 61.313 62.100 0.168 0.000 1.010 84 T CB 0.506 69.520 68.868 0.243 0.000 1.214 84 T HN 0.570 nan 8.240 nan 0.000 0.533 85 I N -1.564 118.996 120.570 -0.018 0.000 2.423 85 I HA -0.014 4.161 4.170 0.008 0.000 0.254 85 I C 1.893 177.926 176.117 -0.140 0.000 1.151 85 I CA 1.377 62.575 61.300 -0.170 0.000 1.421 85 I CB -0.869 36.904 38.000 -0.377 0.000 1.079 85 I HN 0.494 nan 8.210 nan 0.000 0.431 86 F N 1.966 121.977 119.950 0.101 0.000 2.293 86 F HA -0.130 4.402 4.527 0.009 0.000 0.300 86 F C 2.133 177.975 175.800 0.071 0.000 1.086 86 F CA 1.283 59.326 58.000 0.072 0.000 1.375 86 F CB -0.541 38.486 39.000 0.046 0.000 1.045 86 F HN 0.127 nan 8.300 nan 0.000 0.516 87 D N -1.182 119.355 120.400 0.229 0.000 2.348 87 D HA -0.143 4.502 4.640 0.008 0.000 0.216 87 D C 1.093 177.328 176.300 -0.107 0.000 0.970 87 D CA 1.127 55.164 54.000 0.061 0.000 0.889 87 D CB -0.158 40.652 40.800 0.017 0.000 0.912 87 D HN 0.361 nan 8.370 nan 0.000 0.524 88 Y N 0.011 120.295 120.300 -0.027 0.000 2.458 88 Y HA 0.301 4.856 4.550 0.008 0.000 0.256 88 Y C 0.806 176.669 175.900 -0.062 0.000 1.159 88 Y CA -0.059 58.008 58.100 -0.054 0.000 1.261 88 Y CB 0.478 38.884 38.460 -0.090 0.000 1.119 88 Y HN -0.209 nan 8.280 nan 0.000 0.524 89 L N 0.358 121.621 121.223 0.066 0.000 2.319 89 L HA 0.518 4.863 4.340 0.008 0.000 0.267 89 L C -2.266 174.620 176.870 0.026 0.000 1.011 89 L CA -2.399 52.456 54.840 0.026 0.000 0.818 89 L CB 1.404 43.464 42.059 0.002 0.000 1.316 89 L HN -0.182 nan 8.230 nan 0.000 0.432 90 P HA -0.008 nan 4.420 nan 0.000 0.266 90 P C 0.156 177.468 177.300 0.020 0.000 1.193 90 P CA -0.002 63.096 63.100 -0.004 0.000 0.770 90 P CB 0.678 32.358 31.700 -0.033 0.000 0.836 91 A N 3.468 126.297 122.820 0.016 0.000 1.948 91 A HA -0.266 4.059 4.320 0.008 0.000 0.220 91 A C 2.080 179.687 177.584 0.038 0.000 1.177 91 A CA 2.030 54.085 52.037 0.030 0.000 0.636 91 A CB -1.033 17.976 19.000 0.014 0.000 0.815 91 A HN 0.596 nan 8.150 nan 0.000 0.449 92 K N -0.334 120.073 120.400 0.012 0.000 2.209 92 K HA -0.009 4.316 4.320 0.008 0.000 0.204 92 K C 1.490 178.127 176.600 0.062 0.000 1.048 92 K CA 1.071 57.371 56.287 0.022 0.000 0.940 92 K CB -0.311 32.155 32.500 -0.057 0.000 0.729 92 K HN 0.518 nan 8.250 nan 0.000 0.451 93 L N 0.351 121.597 121.223 0.038 0.000 2.551 93 L HA -0.042 4.303 4.340 0.008 0.000 0.228 93 L C 1.540 178.547 176.870 0.229 0.000 1.153 93 L CA 0.411 55.328 54.840 0.128 0.000 0.851 93 L CB 0.028 42.150 42.059 0.104 0.000 0.959 93 L HN 0.105 nan 8.230 nan 0.000 0.451 94 S N -1.092 114.684 115.700 0.127 0.000 2.558 94 S HA 0.027 4.502 4.470 0.008 0.000 0.217 94 S C 0.578 175.144 174.600 -0.057 0.000 0.975 94 S CA 0.001 58.166 58.200 -0.059 0.000 0.912 94 S CB -0.076 63.099 63.200 -0.041 0.000 0.776 94 S HN 0.417 nan 8.310 nan 0.000 0.526 95 E N 1.949 122.186 120.200 0.062 0.000 2.392 95 E HA 0.042 4.397 4.350 0.008 0.000 0.264 95 E C -1.752 174.837 176.600 -0.019 0.000 1.024 95 E CA -1.723 54.702 56.400 0.042 0.000 0.903 95 E CB 0.352 30.127 29.700 0.125 0.000 0.963 95 E HN 0.005 nan 8.360 nan 0.000 0.432 96 P HA -0.280 nan 4.420 nan 0.000 0.216 96 P C 1.100 178.311 177.300 -0.149 0.000 1.150 96 P CA 1.743 64.779 63.100 -0.107 0.000 0.843 96 P CB 0.071 31.715 31.700 -0.094 0.000 0.787 97 K N -1.626 118.618 120.400 -0.260 0.000 2.209 97 K HA -0.173 4.152 4.320 0.008 0.000 0.204 97 K C 1.442 177.759 176.600 -0.471 0.000 1.048 97 K CA 1.580 57.618 56.287 -0.414 0.000 0.940 97 K CB -0.800 31.356 32.500 -0.575 0.000 0.729 97 K HN 0.137 nan 8.250 nan 0.000 0.451 98 Y N 0.957 121.250 120.300 -0.012 0.000 2.396 98 Y HA 0.191 4.746 4.550 0.009 0.000 0.292 98 Y C 2.304 178.223 175.900 0.033 0.000 1.128 98 Y CA 0.293 58.397 58.100 0.007 0.000 1.194 98 Y CB -0.236 38.228 38.460 0.008 0.000 1.124 98 Y HN -0.051 nan 8.280 nan 0.000 0.543 99 K N -0.068 120.394 120.400 0.103 0.000 2.103 99 K HA -0.207 4.118 4.320 0.008 0.000 0.207 99 K C 2.223 178.843 176.600 0.033 0.000 1.048 99 K CA 1.822 58.093 56.287 -0.026 0.000 0.930 99 K CB -0.294 32.002 32.500 -0.341 0.000 0.716 99 K HN 0.221 nan 8.250 nan 0.000 0.444 100 T N 0.266 114.820 114.554 0.000 0.000 2.915 100 T HA -0.080 4.275 4.350 0.008 0.000 0.269 100 T C 1.519 176.254 174.700 0.058 0.000 1.071 100 T CA 1.210 63.317 62.100 0.012 0.000 1.132 100 T CB -0.023 68.831 68.868 -0.024 0.000 0.878 100 T HN 0.386 nan 8.240 nan 0.000 0.479 101 Q N -0.444 119.406 119.800 0.083 0.000 2.389 101 Q HA 0.228 4.573 4.340 0.008 0.000 0.204 101 Q C 1.849 177.929 176.000 0.133 0.000 0.944 101 Q CA 0.618 56.482 55.803 0.102 0.000 0.908 101 Q CB 0.241 29.045 28.738 0.110 0.000 1.002 101 Q HN 0.478 nan 8.270 nan 0.000 0.493 102 L N -0.547 120.790 121.223 0.190 0.000 2.577 102 L HA 0.183 4.528 4.340 0.008 0.000 0.225 102 L C 0.869 177.888 176.870 0.249 0.000 1.053 102 L CA -0.135 54.834 54.840 0.215 0.000 0.866 102 L CB 0.375 42.596 42.059 0.269 0.000 1.132 102 L HN 0.105 nan 8.230 nan 0.000 0.486 103 E N 1.327 121.726 120.200 0.333 0.000 2.415 103 E HA -0.125 4.230 4.350 0.008 0.000 0.263 103 E C -0.187 176.526 176.600 0.188 0.000 0.995 103 E CA 0.293 56.893 56.400 0.334 0.000 0.915 103 E CB 0.335 30.176 29.700 0.236 0.000 0.951 103 E HN 0.172 nan 8.360 nan 0.000 0.449 104 D N 1.956 122.455 120.400 0.166 0.000 2.946 104 D HA -0.240 4.405 4.640 0.008 0.000 0.202 104 D C 0.565 176.928 176.300 0.104 0.000 1.068 104 D CA 1.739 55.814 54.000 0.125 0.000 1.011 104 D CB -0.689 40.186 40.800 0.126 0.000 1.105 104 D HN 0.784 nan 8.370 nan 0.000 0.425 105 R N -0.518 120.041 120.500 0.098 0.000 2.565 105 R HA 0.454 4.799 4.340 0.008 0.000 0.347 105 R C -0.240 176.112 176.300 0.086 0.000 1.010 105 R CA -0.333 55.817 56.100 0.083 0.000 1.126 105 R CB 0.800 31.145 30.300 0.074 0.000 1.331 105 R HN -0.068 nan 8.270 nan 0.000 0.552 106 S N 1.142 116.881 115.700 0.065 0.000 2.521 106 S HA 0.550 5.025 4.470 0.008 0.000 0.295 106 S C -0.893 173.706 174.600 -0.002 0.000 1.098 106 S CA -0.700 57.525 58.200 0.042 0.000 0.999 106 S CB 2.016 65.207 63.200 -0.015 0.000 1.034 106 S HN 0.162 nan 8.310 nan 0.000 0.483 107 L N 2.762 123.989 121.223 0.007 0.000 2.362 107 L HA 0.538 4.883 4.340 0.008 0.000 0.275 107 L C -1.057 175.686 176.870 -0.212 0.000 0.998 107 L CA -0.904 53.877 54.840 -0.099 0.000 0.820 107 L CB 1.604 43.619 42.059 -0.073 0.000 1.270 107 L HN 0.440 nan 8.230 nan 0.000 0.415 108 L N 5.370 126.419 121.223 -0.289 0.000 2.281 108 L HA 0.542 4.887 4.340 0.008 0.000 0.285 108 L C -0.299 176.267 176.870 -0.507 0.000 1.074 108 L CA -0.049 54.581 54.840 -0.349 0.000 0.817 108 L CB 1.306 43.156 42.059 -0.348 0.000 1.168 108 L HN 0.399 nan 8.230 nan 0.000 0.434 109 V N 1.784 121.357 119.914 -0.567 0.000 2.876 109 V HA 0.556 4.681 4.120 0.008 0.000 0.312 109 V C -0.346 175.450 176.094 -0.498 0.000 1.085 109 V CA -0.818 61.046 62.300 -0.726 0.000 0.945 109 V CB 1.661 32.714 31.823 -1.284 0.000 1.017 109 V HN 0.668 nan 8.190 nan 0.000 0.428 110 H N 2.174 121.082 119.070 -0.270 0.000 2.803 110 H HA 0.308 4.869 4.556 0.008 0.000 0.330 110 H C 0.069 175.263 175.328 -0.223 0.000 1.057 110 H CA 0.093 55.999 56.048 -0.237 0.000 1.458 110 H CB 1.064 30.665 29.762 -0.269 0.000 1.470 110 H HN 0.640 nan 8.280 nan 0.000 0.560 111 K N 3.649 124.001 120.400 -0.080 0.000 2.412 111 K HA 0.064 4.389 4.320 0.008 0.000 0.284 111 K C 0.045 176.546 176.600 -0.165 0.000 1.046 111 K CA 0.151 56.413 56.287 -0.041 0.000 0.999 111 K CB 0.335 32.825 32.500 -0.016 0.000 0.941 111 K HN 0.514 nan 8.250 nan 0.000 0.474 112 H N 1.601 120.735 119.070 0.107 0.000 2.771 112 H HA 0.170 4.731 4.556 0.008 0.000 0.367 112 H C -0.534 174.843 175.328 0.081 0.000 1.172 112 H CA -0.823 55.277 56.048 0.086 0.000 1.186 112 H CB 1.797 31.616 29.762 0.095 0.000 1.790 112 H HN 0.382 nan 8.280 nan 0.000 0.556 113 K N 2.508 123.038 120.400 0.217 0.000 2.378 113 K HA 0.124 4.449 4.320 0.008 0.000 0.288 113 K C -0.407 176.280 176.600 0.146 0.000 1.057 113 K CA -0.347 56.026 56.287 0.144 0.000 0.971 113 K CB 0.199 32.762 32.500 0.105 0.000 0.975 113 K HN 0.292 nan 8.250 nan 0.000 0.475 114 L N 5.671 126.973 121.223 0.133 0.000 2.399 114 L HA 0.302 4.648 4.340 0.008 0.000 0.266 114 L C 0.366 177.301 176.870 0.108 0.000 1.114 114 L CA -0.545 54.373 54.840 0.130 0.000 0.804 114 L CB 1.226 43.364 42.059 0.131 0.000 1.146 114 L HN 0.698 nan 8.230 nan 0.000 0.451 115 I N 4.954 125.596 120.570 0.119 0.000 2.322 115 I HA 0.122 4.297 4.170 0.008 0.000 0.292 115 I C -1.742 174.446 176.117 0.118 0.000 1.060 115 I CA -1.454 59.912 61.300 0.111 0.000 1.309 115 I CB 1.066 39.140 38.000 0.123 0.000 1.415 115 I HN 0.302 nan 8.210 nan 0.000 0.492 116 P HA 0.248 nan 4.420 nan 0.000 0.238 116 P C -0.901 176.457 177.300 0.096 0.000 1.794 116 P CA -0.155 62.998 63.100 0.089 0.000 1.088 116 P CB 0.410 32.152 31.700 0.069 0.000 1.923 117 L N 1.797 123.093 121.223 0.121 0.000 2.513 117 L HA 0.375 4.720 4.340 0.008 0.000 0.261 117 L C -0.807 176.154 176.870 0.153 0.000 0.945 117 L CA -0.422 54.503 54.840 0.141 0.000 0.848 117 L CB 2.441 44.608 42.059 0.180 0.000 1.334 117 L HN -0.039 nan 8.230 nan 0.000 0.407 118 E N 4.060 124.336 120.200 0.127 0.000 2.089 118 E HA 0.297 4.652 4.350 0.008 0.000 0.284 118 E C -0.821 175.877 176.600 0.163 0.000 1.023 118 E CA -0.322 56.148 56.400 0.116 0.000 0.819 118 E CB 1.779 31.519 29.700 0.067 0.000 1.076 118 E HN 0.357 nan 8.360 nan 0.000 0.396 119 V N 6.001 126.059 119.914 0.239 0.000 2.258 119 V HA 0.211 4.336 4.120 0.008 0.000 0.258 119 V C 0.531 176.778 176.094 0.254 0.000 1.121 119 V CA -0.306 62.224 62.300 0.385 0.000 0.942 119 V CB -0.528 31.657 31.823 0.604 0.000 1.170 119 V HN 0.520 nan 8.190 nan 0.000 0.487 120 I N 3.947 124.573 120.570 0.094 0.000 2.395 120 I HA 0.330 4.505 4.170 0.008 0.000 0.289 120 I C -0.154 175.924 176.117 -0.066 0.000 1.023 120 I CA -0.228 61.041 61.300 -0.053 0.000 1.350 120 I CB 1.581 39.521 38.000 -0.099 0.000 1.409 120 I HN 0.209 nan 8.210 nan 0.000 0.507 121 V N 7.045 126.854 119.914 -0.174 0.000 2.495 121 V HA 0.459 4.584 4.120 0.008 0.000 0.298 121 V C -0.110 175.666 176.094 -0.531 0.000 1.031 121 V CA -0.773 61.353 62.300 -0.290 0.000 0.871 121 V CB 1.760 33.433 31.823 -0.249 0.000 0.988 121 V HN 0.659 nan 8.190 nan 0.000 0.432 122 R N 2.779 123.022 120.500 -0.429 0.000 2.343 122 R HA 0.506 4.851 4.340 0.008 0.000 0.320 122 R C 1.047 177.246 176.300 -0.169 0.000 0.956 122 R CA -0.314 55.625 56.100 -0.269 0.000 0.836 122 R CB 1.789 32.061 30.300 -0.046 0.000 1.151 122 R HN 0.896 nan 8.270 nan 0.000 0.450 123 G N 1.950 110.724 108.800 -0.043 0.000 2.595 123 G HA2 -0.020 3.946 3.960 0.008 0.000 0.213 123 G HA3 -0.020 3.946 3.960 0.008 0.000 0.213 123 G C -0.282 174.703 174.900 0.140 0.000 1.141 123 G CA 0.608 45.852 45.100 0.239 0.000 0.806 123 G HN 0.398 nan 8.290 nan 0.000 0.530 124 Y N -1.267 119.154 120.300 0.202 0.000 2.524 124 Y HA 0.509 5.063 4.550 0.008 0.000 0.347 124 Y C -0.452 175.434 175.900 -0.023 0.000 1.005 124 Y CA -1.538 56.584 58.100 0.037 0.000 1.025 124 Y CB 2.005 40.538 38.460 0.121 0.000 1.275 124 Y HN -0.091 nan 8.280 nan 0.000 0.460 125 I N 2.599 123.054 120.570 -0.192 0.000 2.337 125 I HA 0.459 4.634 4.170 0.008 0.000 0.291 125 I C -0.237 175.973 176.117 0.154 0.000 1.046 125 I CA 0.761 61.986 61.300 -0.124 0.000 1.324 125 I CB 0.181 37.895 38.000 -0.476 0.000 1.409 125 I HN 0.784 nan 8.210 nan 0.000 0.494 126 T N 3.576 118.304 114.554 0.290 0.000 2.693 126 T HA 0.608 4.963 4.350 0.008 0.000 0.304 126 T C 0.078 174.975 174.700 0.330 0.000 1.471 126 T CA 0.396 62.683 62.100 0.312 0.000 0.993 126 T CB 0.631 69.761 68.868 0.436 0.000 1.554 126 T HN 1.096 nan 8.240 nan 0.000 0.496 127 G N 1.550 110.528 108.800 0.296 0.000 2.582 127 G HA2 -0.307 3.658 3.960 0.008 0.000 0.288 127 G HA3 -0.307 3.658 3.960 0.008 0.000 0.288 127 G C 1.283 176.336 174.900 0.254 0.000 1.247 127 G CA 1.425 46.669 45.100 0.241 0.000 0.972 127 G HN 2.017 nan 8.290 nan 0.000 0.557 128 S N -0.016 115.800 115.700 0.193 0.000 2.447 128 S HA 0.203 4.678 4.470 0.008 0.000 0.233 128 S C 2.606 177.324 174.600 0.197 0.000 1.006 128 S CA 1.969 60.265 58.200 0.160 0.000 0.957 128 S CB -0.454 62.808 63.200 0.103 0.000 0.773 128 S HN 2.042 nan 8.310 nan 0.000 0.507 129 A N 1.830 124.809 122.820 0.265 0.000 1.873 129 A HA -0.015 4.310 4.320 0.008 0.000 0.215 129 A C 1.926 179.725 177.584 0.357 0.000 1.186 129 A CA 1.100 53.328 52.037 0.319 0.000 0.616 129 A CB -1.403 17.812 19.000 0.358 0.000 0.823 129 A HN 0.826 nan 8.150 nan 0.000 0.442 130 W N 1.134 122.544 121.300 0.184 0.000 2.358 130 W HA -0.206 4.459 4.660 0.008 0.000 0.303 130 W C 2.070 178.705 176.519 0.193 0.000 1.208 130 W CA 2.093 59.548 57.345 0.183 0.000 1.274 130 W CB -0.159 29.383 29.460 0.137 0.000 1.138 130 W HN 0.414 nan 8.180 nan 0.000 0.515 131 K N 0.832 121.296 120.400 0.107 0.000 2.063 131 K HA -0.291 4.034 4.320 0.008 0.000 0.208 131 K C 2.135 178.687 176.600 -0.080 0.000 1.048 131 K CA 2.130 58.394 56.287 -0.039 0.000 0.928 131 K CB -0.647 31.891 32.500 0.062 0.000 0.713 131 K HN 0.158 nan 8.250 nan 0.000 0.442 132 E N -0.616 119.593 120.200 0.015 0.000 2.072 132 E HA -0.239 4.116 4.350 0.008 0.000 0.191 132 E C 1.955 178.549 176.600 -0.010 0.000 0.985 132 E CA 1.102 57.509 56.400 0.011 0.000 0.801 132 E CB -0.250 29.490 29.700 0.067 0.000 0.750 132 E HN 0.464 nan 8.360 nan 0.000 0.452 133 Y N 0.852 121.086 120.300 -0.111 0.000 2.165 133 Y HA -0.228 4.326 4.550 0.008 0.000 0.286 133 Y C 2.067 177.788 175.900 -0.297 0.000 1.155 133 Y CA 1.568 59.579 58.100 -0.148 0.000 1.164 133 Y CB -0.315 38.096 38.460 -0.082 0.000 0.978 133 Y HN -0.094 nan 8.280 nan 0.000 0.513 134 V N 0.648 120.247 119.914 -0.525 0.000 2.407 134 V HA -0.309 3.816 4.120 0.008 0.000 0.248 134 V C 2.191 178.061 176.094 -0.374 0.000 1.055 134 V CA 2.363 64.309 62.300 -0.591 0.000 1.049 134 V CB -0.515 30.921 31.823 -0.644 0.000 0.662 134 V HN 0.366 nan 8.190 nan 0.000 0.455 135 K N 0.223 120.465 120.400 -0.262 0.000 2.044 135 K HA -0.062 4.264 4.320 0.008 0.000 0.204 135 K C 1.816 178.316 176.600 -0.168 0.000 1.049 135 K CA 1.864 58.047 56.287 -0.174 0.000 0.945 135 K CB -0.210 32.222 32.500 -0.113 0.000 0.724 135 K HN 0.650 nan 8.250 nan 0.000 0.440 136 T N -4.039 110.416 114.554 -0.165 0.000 3.058 136 T HA 0.267 4.622 4.350 0.008 0.000 0.278 136 T C 1.061 175.674 174.700 -0.145 0.000 0.974 136 T CA 0.141 62.165 62.100 -0.127 0.000 0.893 136 T CB 1.109 69.936 68.868 -0.067 0.000 1.138 136 T HN 0.309 nan 8.240 nan 0.000 0.529 137 G N 1.971 110.610 108.800 -0.269 0.000 2.153 137 G HA2 -0.224 3.741 3.960 0.008 0.000 0.252 137 G HA3 -0.224 3.741 3.960 0.008 0.000 0.252 137 G C 0.172 175.123 174.900 0.084 0.000 0.994 137 G CA 0.563 45.491 45.100 -0.287 0.000 0.698 137 G HN 1.255 nan 8.290 nan 0.000 0.521 138 T N -3.156 111.467 114.554 0.116 0.000 2.930 138 T HA 0.767 5.122 4.350 0.008 0.000 0.290 138 T C -0.646 174.188 174.700 0.223 0.000 1.052 138 T CA -0.588 61.612 62.100 0.167 0.000 1.017 138 T CB 3.158 72.075 68.868 0.081 0.000 1.137 138 T HN 0.867 nan 8.240 nan 0.000 0.511 139 V N 2.543 122.576 119.914 0.197 0.000 2.482 139 V HA 0.417 4.542 4.120 0.008 0.000 0.295 139 V C 0.223 176.446 176.094 0.216 0.000 1.026 139 V CA -0.717 61.716 62.300 0.222 0.000 0.856 139 V CB 0.533 32.478 31.823 0.204 0.000 1.001 139 V HN 1.171 nan 8.190 nan 0.000 0.424 140 H N 3.663 122.731 119.070 -0.004 0.000 2.741 140 H HA -0.261 4.300 4.556 0.008 0.000 0.305 140 H C 1.523 176.831 175.328 -0.035 0.000 1.169 140 H CA 0.779 56.802 56.048 -0.043 0.000 1.144 140 H CB -0.688 29.011 29.762 -0.105 0.000 1.397 140 H HN 1.375 nan 8.280 nan 0.000 0.409 141 G N -0.334 108.514 108.800 0.080 0.000 2.205 141 G HA2 -0.332 3.633 3.960 0.008 0.000 0.261 141 G HA3 -0.332 3.633 3.960 0.008 0.000 0.261 141 G C 0.350 175.280 174.900 0.049 0.000 0.980 141 G CA 0.354 45.482 45.100 0.046 0.000 0.632 141 G HN 0.386 nan 8.290 nan 0.000 0.533 142 L N 1.122 122.379 121.223 0.057 0.000 2.313 142 L HA 0.393 4.738 4.340 0.008 0.000 0.282 142 L C 0.941 177.852 176.870 0.068 0.000 1.092 142 L CA -0.579 54.284 54.840 0.039 0.000 0.831 142 L CB 1.195 43.253 42.059 -0.002 0.000 1.159 142 L HN 0.206 nan 8.230 nan 0.000 0.442 143 K N 3.303 123.740 120.400 0.063 0.000 2.401 143 K HA 0.107 4.432 4.320 0.008 0.000 0.278 143 K C -0.489 176.182 176.600 0.118 0.000 1.018 143 K CA -0.238 56.101 56.287 0.087 0.000 0.981 143 K CB 0.604 33.141 32.500 0.061 0.000 0.933 143 K HN 0.438 nan 8.250 nan 0.000 0.477 144 Q N 3.237 123.154 119.800 0.194 0.000 2.359 144 Q HA 0.449 4.794 4.340 0.008 0.000 0.275 144 Q C -2.264 173.884 176.000 0.248 0.000 1.082 144 Q CA -2.173 53.777 55.803 0.245 0.000 0.849 144 Q CB 1.152 30.109 28.738 0.364 0.000 1.377 144 Q HN 0.626 nan 8.270 nan 0.000 0.452 145 P HA 0.039 nan 4.420 nan 0.000 0.269 145 P C -0.587 176.876 177.300 0.273 0.000 1.215 145 P CA -0.128 63.083 63.100 0.185 0.000 0.780 145 P CB 0.642 32.425 31.700 0.139 0.000 0.898 146 Q N 0.249 120.169 119.800 0.200 0.000 2.354 146 Q HA 0.377 4.722 4.340 0.008 0.000 0.244 146 Q C 0.992 177.121 176.000 0.215 0.000 0.969 146 Q CA 0.610 56.532 55.803 0.200 0.000 0.885 146 Q CB 0.080 28.876 28.738 0.097 0.000 1.241 146 Q HN 0.825 nan 8.270 nan 0.000 0.461 147 G N 2.288 111.240 108.800 0.253 0.000 2.157 147 G HA2 -0.246 3.719 3.960 0.008 0.000 0.248 147 G HA3 -0.246 3.719 3.960 0.008 0.000 0.248 147 G C -0.066 174.969 174.900 0.225 0.000 0.979 147 G CA 0.050 45.273 45.100 0.205 0.000 0.650 147 G HN 0.522 nan 8.290 nan 0.000 0.529 148 L N -0.046 121.349 121.223 0.287 0.000 2.485 148 L HA 0.407 4.752 4.340 0.008 0.000 0.275 148 L C 0.807 177.851 176.870 0.290 0.000 1.207 148 L CA 0.145 55.067 54.840 0.138 0.000 0.855 148 L CB 0.530 42.492 42.059 -0.162 0.000 1.114 148 L HN 0.086 nan 8.230 nan 0.000 0.485 149 K N 1.544 122.003 120.400 0.097 0.000 2.166 149 K HA 0.295 4.620 4.320 0.008 0.000 0.245 149 K C -0.509 175.842 176.600 -0.416 0.000 0.967 149 K CA -0.791 55.500 56.287 0.006 0.000 0.863 149 K CB 1.034 33.509 32.500 -0.042 0.000 1.107 149 K HN 0.391 nan 8.250 nan 0.000 0.436 150 E N 0.698 120.345 120.200 -0.922 0.000 2.465 150 E HA -0.064 4.291 4.350 0.008 0.000 0.260 150 E C -0.590 175.613 176.600 -0.662 0.000 0.980 150 E CA 0.608 56.138 56.400 -1.450 0.000 0.927 150 E CB 0.132 28.980 29.700 -1.420 0.000 0.934 150 E HN 0.634 nan 8.360 nan 0.000 0.459 151 S N 1.102 116.538 115.700 -0.441 0.000 3.084 151 S HA -0.277 4.198 4.470 0.008 0.000 0.277 151 S C 0.293 175.027 174.600 0.223 0.000 1.295 151 S CA 1.169 59.362 58.200 -0.013 0.000 1.170 151 S CB -1.330 61.713 63.200 -0.262 0.000 1.412 151 S HN 0.812 nan 8.310 nan 0.000 0.669 152 Q N 1.358 121.154 119.800 -0.007 0.000 2.392 152 Q HA 0.252 4.597 4.340 0.008 0.000 0.262 152 Q C 0.191 176.176 176.000 -0.026 0.000 1.003 152 Q CA 0.024 55.849 55.803 0.037 0.000 0.888 152 Q CB 0.461 29.142 28.738 -0.095 0.000 1.260 152 Q HN 0.491 nan 8.270 nan 0.000 0.435 153 E N 2.227 122.380 120.200 -0.078 0.000 2.376 153 E HA 0.040 4.395 4.350 0.008 0.000 0.266 153 E C -0.978 175.455 176.600 -0.277 0.000 1.009 153 E CA -0.276 55.860 56.400 -0.440 0.000 0.902 153 E CB 0.473 29.896 29.700 -0.462 0.000 0.972 153 E HN 0.365 nan 8.360 nan 0.000 0.439 154 F N 4.758 124.599 119.950 -0.182 0.000 2.490 154 F HA 0.110 4.643 4.527 0.010 0.000 0.336 154 F C -1.106 174.642 175.800 -0.087 0.000 1.178 154 F CA -1.712 56.228 58.000 -0.100 0.000 1.301 154 F CB 0.115 39.065 39.000 -0.084 0.000 1.175 154 F HN 0.565 nan 8.300 nan 0.000 0.593 155 P HA -0.183 nan 4.420 nan 0.000 0.216 155 P C -0.307 177.034 177.300 0.070 0.000 1.150 155 P CA 1.467 64.619 63.100 0.087 0.000 0.843 155 P CB 0.257 32.007 31.700 0.084 0.000 0.787 156 E N -1.667 118.583 120.200 0.083 0.000 2.356 156 E HA 0.316 4.671 4.350 0.008 0.000 0.275 156 E C -2.872 173.754 176.600 0.043 0.000 0.904 156 E CA -2.713 53.718 56.400 0.052 0.000 0.757 156 E CB 1.825 31.541 29.700 0.028 0.000 1.232 156 E HN -0.210 nan 8.360 nan 0.000 0.442 157 P HA 0.150 nan 4.420 nan 0.000 0.269 157 P C -0.709 176.533 177.300 -0.097 0.000 1.209 157 P CA 0.240 63.349 63.100 0.016 0.000 0.776 157 P CB 0.231 32.035 31.700 0.173 0.000 0.876 158 I N -0.937 119.483 120.570 -0.250 0.000 2.569 158 I HA 0.510 4.685 4.170 0.008 0.000 0.296 158 I C -0.562 175.455 176.117 -0.167 0.000 1.028 158 I CA -1.390 59.762 61.300 -0.248 0.000 1.082 158 I CB 1.787 39.510 38.000 -0.463 0.000 1.264 158 I HN 0.149 nan 8.210 nan 0.000 0.429 159 F N 5.601 125.427 119.950 -0.207 0.000 2.506 159 F HA 0.394 4.924 4.527 0.005 0.000 0.371 159 F C 0.317 175.975 175.800 -0.236 0.000 1.078 159 F CA 0.100 58.000 58.000 -0.168 0.000 1.195 159 F CB 0.724 39.668 39.000 -0.094 0.000 1.099 159 F HN 0.692 nan 8.300 nan 0.000 0.548 160 T N 6.056 120.185 114.554 -0.708 0.000 3.141 160 T HA 0.406 4.761 4.350 0.008 0.000 0.377 160 T C -2.969 171.257 174.700 -0.790 0.000 1.258 160 T CA -2.035 59.465 62.100 -0.999 0.000 1.263 160 T CB 0.857 68.934 68.868 -1.317 0.000 1.066 160 T HN 0.316 nan 8.240 nan 0.000 0.546 161 P HA 0.398 nan 4.420 nan 0.000 0.272 161 P C -0.272 177.038 177.300 0.017 0.000 1.240 161 P CA -0.147 62.754 63.100 -0.331 0.000 0.791 161 P CB 1.184 32.679 31.700 -0.341 0.000 0.978 162 S N -0.313 115.415 115.700 0.045 0.000 2.595 162 S HA 0.663 5.138 4.470 0.008 0.000 0.281 162 S C -1.035 173.592 174.600 0.045 0.000 1.117 162 S CA -0.502 57.731 58.200 0.054 0.000 0.873 162 S CB 1.029 64.268 63.200 0.065 0.000 1.108 162 S HN 0.540 nan 8.310 nan 0.000 0.477 163 T N 1.454 116.024 114.554 0.027 0.000 2.797 163 T HA 0.643 4.998 4.350 0.008 0.000 0.279 163 T C -0.884 173.829 174.700 0.022 0.000 0.991 163 T CA -1.053 61.065 62.100 0.030 0.000 0.979 163 T CB 0.834 69.716 68.868 0.024 0.000 0.943 163 T HN 0.599 nan 8.240 nan 0.000 0.444 164 K N 1.996 122.412 120.400 0.028 0.000 2.414 164 K HA 0.586 4.911 4.320 0.008 0.000 0.272 164 K C 0.580 177.189 176.600 0.015 0.000 0.993 164 K CA -0.443 55.857 56.287 0.021 0.000 0.964 164 K CB -0.125 32.389 32.500 0.024 0.000 0.925 164 K HN 0.839 nan 8.250 nan 0.000 0.487 172 E N 0.780 120.968 120.200 -0.020 0.000 2.129 172 E HA 0.322 4.677 4.350 0.008 0.000 0.268 172 E C -0.664 175.888 176.600 -0.079 0.000 0.900 172 E CA -0.834 55.539 56.400 -0.046 0.000 0.755 172 E CB 1.146 30.826 29.700 -0.033 0.000 1.117 172 E HN 0.110 nan 8.360 nan 0.000 0.410 173 N N 3.397 121.994 118.700 -0.171 0.000 2.468 173 N HA 0.174 4.919 4.740 0.008 0.000 0.265 173 N C -0.296 175.036 175.510 -0.297 0.000 1.199 173 N CA 0.229 53.046 53.050 -0.389 0.000 0.928 173 N CB 0.348 38.330 38.487 -0.842 0.000 1.059 173 N HN 0.466 nan 8.380 nan 0.000 0.467 174 I N -2.105 118.388 120.570 -0.128 0.000 3.002 174 I HA 0.598 4.773 4.170 0.008 0.000 0.310 174 I C 0.393 176.533 176.117 0.039 0.000 1.087 174 I CA -1.176 60.100 61.300 -0.040 0.000 1.017 174 I CB 1.939 39.932 38.000 -0.012 0.000 1.226 174 I HN 0.321 nan 8.210 nan 0.000 0.443 175 S N 1.824 117.530 115.700 0.010 0.000 2.603 175 S HA 0.432 4.907 4.470 0.008 0.000 0.268 175 S C -1.909 172.680 174.600 -0.019 0.000 1.317 175 S CA -0.869 57.336 58.200 0.009 0.000 1.012 175 S CB 0.908 64.117 63.200 0.015 0.000 0.926 175 S HN 0.607 nan 8.310 nan 0.000 0.539 176 P HA -0.111 nan 4.420 nan 0.000 0.216 176 P C 1.522 178.890 177.300 0.114 0.000 1.150 176 P CA 2.043 65.201 63.100 0.096 0.000 0.843 176 P CB -0.222 31.574 31.700 0.160 0.000 0.787 177 A N -0.554 122.305 122.820 0.065 0.000 1.930 177 A HA -0.248 4.077 4.320 0.008 0.000 0.217 177 A C 2.397 180.010 177.584 0.049 0.000 1.175 177 A CA 1.870 53.939 52.037 0.053 0.000 0.627 177 A CB -1.326 17.695 19.000 0.035 0.000 0.815 177 A HN 0.142 nan 8.150 nan 0.000 0.443 178 Q N -0.033 119.792 119.800 0.041 0.000 2.119 178 Q HA 0.031 4.376 4.340 0.008 0.000 0.201 178 Q C 1.981 178.014 176.000 0.055 0.000 0.972 178 Q CA 1.962 57.787 55.803 0.036 0.000 0.847 178 Q CB -0.604 28.147 28.738 0.021 0.000 0.903 178 Q HN 0.528 nan 8.270 nan 0.000 0.433 179 A N 0.386 123.254 122.820 0.080 0.000 1.940 179 A HA -0.085 4.240 4.320 0.008 0.000 0.219 179 A C 2.293 179.943 177.584 0.110 0.000 1.176 179 A CA 1.881 53.993 52.037 0.125 0.000 0.631 179 A CB -1.165 17.977 19.000 0.236 0.000 0.814 179 A HN 0.537 nan 8.150 nan 0.000 0.446 180 A N -0.544 122.335 122.820 0.097 0.000 1.930 180 A HA -0.120 4.205 4.320 0.008 0.000 0.217 180 A C 1.914 179.525 177.584 0.045 0.000 1.175 180 A CA 1.599 53.674 52.037 0.063 0.000 0.627 180 A CB -0.382 18.649 19.000 0.053 0.000 0.815 180 A HN 0.452 nan 8.150 nan 0.000 0.443 181 E N 0.177 120.402 120.200 0.043 0.000 2.110 181 E HA -0.155 4.200 4.350 0.008 0.000 0.193 181 E C 2.016 178.636 176.600 0.034 0.000 0.988 181 E CA 1.040 57.460 56.400 0.032 0.000 0.804 181 E CB -0.408 29.309 29.700 0.028 0.000 0.745 181 E HN 0.697 nan 8.360 nan 0.000 0.458 182 L N 0.124 121.373 121.223 0.044 0.000 2.109 182 L HA -0.081 4.264 4.340 0.008 0.000 0.207 182 L C 2.219 179.116 176.870 0.045 0.000 1.086 182 L CA 1.075 55.942 54.840 0.045 0.000 0.760 182 L CB -0.062 42.029 42.059 0.054 0.000 0.910 182 L HN 0.052 nan 8.230 nan 0.000 0.437 183 V N -4.311 115.632 119.914 0.049 0.000 3.398 183 V HA 0.620 4.745 4.120 0.008 0.000 0.298 183 V C 0.452 176.562 176.094 0.026 0.000 1.496 183 V CA 0.039 62.364 62.300 0.042 0.000 1.044 183 V CB -0.071 31.785 31.823 0.055 0.000 0.880 183 V HN 0.353 nan 8.190 nan 0.000 0.443 184 G N 0.696 109.510 108.800 0.023 0.000 2.788 184 G HA2 -0.140 3.825 3.960 0.008 0.000 0.686 184 G HA3 -0.140 3.825 3.960 0.008 0.000 0.686 184 G C 0.062 174.965 174.900 0.006 0.000 1.147 184 G CA 0.191 45.298 45.100 0.011 0.000 0.755 184 G HN 0.395 nan 8.290 nan 0.000 0.634 185 E N 0.196 120.397 120.200 0.002 0.000 2.077 185 E HA -0.162 4.193 4.350 0.008 0.000 0.193 185 E C 1.831 178.416 176.600 -0.025 0.000 0.989 185 E CA 1.694 58.093 56.400 -0.003 0.000 0.800 185 E CB 0.050 29.749 29.700 -0.001 0.000 0.746 185 E HN 0.562 nan 8.360 nan 0.000 0.452 186 D N -0.379 120.003 120.400 -0.030 0.000 2.149 186 D HA -0.141 4.504 4.640 0.008 0.000 0.201 186 D C 1.984 178.242 176.300 -0.071 0.000 0.972 186 D CA 0.483 54.454 54.000 -0.049 0.000 0.835 186 D CB 0.011 40.786 40.800 -0.043 0.000 0.966 186 D HN 0.136 nan 8.370 nan 0.000 0.476 187 L N 0.424 121.611 121.223 -0.060 0.000 2.056 187 L HA -0.104 4.241 4.340 0.008 0.000 0.207 187 L C 2.312 179.116 176.870 -0.111 0.000 1.078 187 L CA 2.098 56.891 54.840 -0.078 0.000 0.749 187 L CB -1.024 41.008 42.059 -0.045 0.000 0.901 187 L HN 0.157 nan 8.230 nan 0.000 0.433 188 S N -0.610 115.047 115.700 -0.073 0.000 2.370 188 S HA -0.299 4.176 4.470 0.008 0.000 0.226 188 S C 2.198 176.662 174.600 -0.227 0.000 1.033 188 S CA 1.331 59.476 58.200 -0.093 0.000 1.011 188 S CB -0.784 62.432 63.200 0.028 0.000 0.852 188 S HN 0.571 nan 8.310 nan 0.000 0.457 189 R N 1.450 121.851 120.500 -0.166 0.000 2.081 189 R HA -0.009 4.337 4.340 0.008 0.000 0.235 189 R C 2.620 178.769 176.300 -0.252 0.000 1.131 189 R CA 1.274 57.259 56.100 -0.192 0.000 0.960 189 R CB -0.181 30.051 30.300 -0.113 0.000 0.856 189 R HN 0.422 nan 8.270 nan 0.000 0.436 190 R N 0.091 120.454 120.500 -0.228 0.000 2.075 190 R HA -0.094 4.251 4.340 0.008 0.000 0.232 190 R C 2.393 178.471 176.300 -0.369 0.000 1.126 190 R CA 1.623 57.572 56.100 -0.251 0.000 0.963 190 R CB -0.369 29.806 30.300 -0.207 0.000 0.858 190 R HN 0.291 nan 8.270 nan 0.000 0.435 191 V N -1.648 118.005 119.914 -0.434 0.000 2.453 191 V HA -0.036 4.089 4.120 0.008 0.000 0.247 191 V C 2.211 177.942 176.094 -0.606 0.000 1.048 191 V CA 1.626 63.553 62.300 -0.621 0.000 1.049 191 V CB -0.776 30.734 31.823 -0.522 0.000 0.672 191 V HN 0.243 nan 8.190 nan 0.000 0.457 192 A N 0.476 122.845 122.820 -0.751 0.000 1.883 192 A HA -0.263 4.062 4.320 0.008 0.000 0.217 192 A C 2.356 179.688 177.584 -0.419 0.000 1.186 192 A CA 2.159 53.634 52.037 -0.938 0.000 0.624 192 A CB -0.798 17.456 19.000 -1.244 0.000 0.822 192 A HN 0.719 nan 8.150 nan 0.000 0.444 193 E N -0.687 119.315 120.200 -0.329 0.000 2.077 193 E HA -0.203 4.152 4.350 0.008 0.000 0.193 193 E C 1.948 178.443 176.600 -0.175 0.000 0.989 193 E CA 1.411 57.692 56.400 -0.199 0.000 0.800 193 E CB -0.193 29.405 29.700 -0.170 0.000 0.746 193 E HN 0.439 nan 8.360 nan 0.000 0.452 194 L N 0.951 122.022 121.223 -0.252 0.000 2.017 194 L HA -0.079 4.266 4.340 0.008 0.000 0.208 194 L C 2.310 179.082 176.870 -0.163 0.000 1.073 194 L CA 2.260 56.955 54.840 -0.242 0.000 0.745 194 L CB -0.809 41.016 42.059 -0.389 0.000 0.894 194 L HN 0.159 nan 8.230 nan 0.000 0.432 195 A N -1.094 121.637 122.820 -0.149 0.000 1.908 195 A HA -0.159 4.166 4.320 0.008 0.000 0.218 195 A C 2.270 179.986 177.584 0.219 0.000 1.181 195 A CA 2.061 54.164 52.037 0.110 0.000 0.627 195 A CB -1.157 18.049 19.000 0.342 0.000 0.818 195 A HN 0.324 nan 8.150 nan 0.000 0.445 196 V N 0.288 120.271 119.914 0.115 0.000 2.343 196 V HA -0.278 3.847 4.120 0.008 0.000 0.247 196 V C 2.544 178.733 176.094 0.159 0.000 1.051 196 V CA 2.396 64.789 62.300 0.155 0.000 1.036 196 V CB -0.657 31.208 31.823 0.069 0.000 0.654 196 V HN 0.717 nan 8.190 nan 0.000 0.451 197 K N 0.001 120.438 120.400 0.063 0.000 2.032 197 K HA -0.173 4.152 4.320 0.008 0.000 0.209 197 K C 2.131 178.768 176.600 0.062 0.000 1.048 197 K CA 1.670 57.980 56.287 0.038 0.000 0.927 197 K CB -0.213 32.276 32.500 -0.019 0.000 0.712 197 K HN 0.405 nan 8.250 nan 0.000 0.441 198 L N -0.119 121.137 121.223 0.055 0.000 2.027 198 L HA -0.185 4.161 4.340 0.008 0.000 0.206 198 L C 2.595 179.579 176.870 0.190 0.000 1.074 198 L CA 1.404 56.276 54.840 0.053 0.000 0.745 198 L CB -0.750 41.225 42.059 -0.141 0.000 0.898 198 L HN 0.273 nan 8.230 nan 0.000 0.433 199 Y N 0.873 121.316 120.300 0.239 0.000 2.128 199 Y HA -0.294 4.262 4.550 0.010 0.000 0.284 199 Y C 2.782 178.737 175.900 0.091 0.000 1.154 199 Y CA 1.896 60.113 58.100 0.195 0.000 1.149 199 Y CB -0.295 38.278 38.460 0.189 0.000 0.976 199 Y HN 0.056 nan 8.280 nan 0.000 0.505 200 S N 0.345 116.067 115.700 0.037 0.000 2.356 200 S HA -0.240 4.236 4.470 0.008 0.000 0.223 200 S C 1.994 176.548 174.600 -0.077 0.000 1.032 200 S CA 1.626 59.782 58.200 -0.073 0.000 1.005 200 S CB -0.420 62.822 63.200 0.069 0.000 0.867 200 S HN 0.489 nan 8.310 nan 0.000 0.449 201 K N 0.448 120.860 120.400 0.020 0.000 2.032 201 K HA -0.130 4.195 4.320 0.008 0.000 0.209 201 K C 2.128 178.858 176.600 0.215 0.000 1.048 201 K CA 1.724 58.082 56.287 0.119 0.000 0.927 201 K CB -0.321 32.254 32.500 0.124 0.000 0.712 201 K HN 0.383 nan 8.250 nan 0.000 0.441 202 C N 1.105 120.463 119.300 0.097 0.000 2.475 202 C HA 0.029 4.494 4.460 0.008 0.000 0.279 202 C C 2.548 177.485 174.990 -0.089 0.000 1.322 202 C CA 0.310 59.343 59.018 0.026 0.000 1.734 202 C CB -0.464 27.009 27.740 -0.444 0.000 2.005 202 C HN 0.540 nan 8.230 nan 0.000 0.495 203 K N 1.433 121.617 120.400 -0.360 0.000 2.063 203 K HA -0.196 4.129 4.320 0.008 0.000 0.208 203 K C 1.342 177.862 176.600 -0.133 0.000 1.048 203 K CA 2.003 58.056 56.287 -0.389 0.000 0.928 203 K CB -0.531 31.508 32.500 -0.768 0.000 0.713 203 K HN 0.389 nan 8.250 nan 0.000 0.442 204 D N -0.421 119.950 120.400 -0.047 0.000 2.117 204 D HA -0.160 4.485 4.640 0.008 0.000 0.198 204 D C 1.798 178.150 176.300 0.087 0.000 0.982 204 D CA 0.954 54.971 54.000 0.030 0.000 0.828 204 D CB -0.453 40.385 40.800 0.064 0.000 0.967 204 D HN 0.311 nan 8.370 nan 0.000 0.464 205 Y N 1.527 121.865 120.300 0.063 0.000 2.145 205 Y HA -0.182 4.373 4.550 0.008 0.000 0.286 205 Y C 2.241 178.143 175.900 0.003 0.000 1.145 205 Y CA 1.961 60.109 58.100 0.079 0.000 1.148 205 Y CB -0.290 38.245 38.460 0.125 0.000 0.981 205 Y HN -0.054 nan 8.280 nan 0.000 0.507 206 A N 0.402 123.259 122.820 0.061 0.000 1.930 206 A HA -0.193 4.132 4.320 0.008 0.000 0.217 206 A C 2.286 179.750 177.584 -0.200 0.000 1.175 206 A CA 1.795 53.770 52.037 -0.104 0.000 0.627 206 A CB -0.769 18.191 19.000 -0.066 0.000 0.815 206 A HN 0.544 nan 8.150 nan 0.000 0.443 207 K N -0.111 120.201 120.400 -0.147 0.000 2.057 207 K HA -0.205 4.120 4.320 0.008 0.000 0.207 207 K C 2.020 178.546 176.600 -0.125 0.000 1.049 207 K CA 1.676 57.887 56.287 -0.127 0.000 0.931 207 K CB -0.176 32.278 32.500 -0.076 0.000 0.714 207 K HN 0.612 nan 8.250 nan 0.000 0.440 208 E N 0.255 120.368 120.200 -0.145 0.000 2.204 208 E HA -0.159 4.196 4.350 0.008 0.000 0.195 208 E C 1.019 177.507 176.600 -0.186 0.000 0.990 208 E CA 0.859 57.173 56.400 -0.144 0.000 0.821 208 E CB 0.274 29.890 29.700 -0.140 0.000 0.750 208 E HN 0.137 nan 8.360 nan 0.000 0.477 209 K N -0.662 119.577 120.400 -0.268 0.000 2.487 209 K HA 0.049 4.374 4.320 0.008 0.000 0.192 209 K C 1.115 177.626 176.600 -0.148 0.000 1.027 209 K CA 0.791 56.930 56.287 -0.246 0.000 1.054 209 K CB 0.700 32.985 32.500 -0.358 0.000 0.824 209 K HN 0.312 nan 8.250 nan 0.000 0.510 210 G N 1.551 110.279 108.800 -0.118 0.000 2.157 210 G HA2 -0.230 3.735 3.960 0.008 0.000 0.239 210 G HA3 -0.230 3.735 3.960 0.008 0.000 0.239 210 G C 0.070 174.939 174.900 -0.052 0.000 0.982 210 G CA -0.202 44.862 45.100 -0.060 0.000 0.650 210 G HN 0.272 nan 8.290 nan 0.000 0.527 211 I N 1.103 121.586 120.570 -0.145 0.000 2.406 211 I HA 0.469 4.645 4.170 0.008 0.000 0.290 211 I C 0.326 176.274 176.117 -0.282 0.000 0.999 211 I CA -1.069 60.093 61.300 -0.230 0.000 1.124 211 I CB 1.677 39.414 38.000 -0.438 0.000 1.289 211 I HN -0.056 nan 8.210 nan 0.000 0.441 212 I N 7.064 127.489 120.570 -0.242 0.000 2.312 212 I HA 0.289 4.464 4.170 0.008 0.000 0.291 212 I C -0.069 175.763 176.117 -0.475 0.000 1.031 212 I CA -0.303 60.798 61.300 -0.330 0.000 1.293 212 I CB 0.838 38.634 38.000 -0.341 0.000 1.403 212 I HN 0.370 nan 8.210 nan 0.000 0.484 213 I N 6.486 126.772 120.570 -0.473 0.000 2.269 213 I HA 0.197 4.372 4.170 0.008 0.000 0.293 213 I C 1.345 177.300 176.117 -0.270 0.000 1.106 213 I CA -0.035 61.004 61.300 -0.434 0.000 1.248 213 I CB 1.339 39.105 38.000 -0.390 0.000 1.444 213 I HN 0.730 nan 8.210 nan 0.000 0.497 214 A N 5.176 127.633 122.820 -0.605 0.000 1.969 214 A HA -0.070 4.255 4.320 0.008 0.000 0.218 214 A C 0.406 177.915 177.584 -0.126 0.000 1.169 214 A CA 1.403 53.060 52.037 -0.633 0.000 0.635 214 A CB -0.378 17.686 19.000 -1.560 0.000 0.810 214 A HN 0.839 nan 8.150 nan 0.000 0.445 215 D N -5.361 114.945 120.400 -0.158 0.000 2.653 215 D HA 0.528 5.173 4.640 0.008 0.000 0.258 215 D C -0.646 175.552 176.300 -0.171 0.000 1.252 215 D CA -0.124 53.754 54.000 -0.204 0.000 0.777 215 D CB 0.776 41.471 40.800 -0.175 0.000 1.339 215 D HN -0.069 nan 8.370 nan 0.000 0.422 216 T N -1.083 113.300 114.554 -0.286 0.000 2.853 216 T HA 0.541 4.896 4.350 0.008 0.000 0.311 216 T C -1.915 172.529 174.700 -0.427 0.000 1.307 216 T CA -0.896 60.996 62.100 -0.347 0.000 1.019 216 T CB 1.459 70.058 68.868 -0.449 0.000 1.264 216 T HN 0.579 nan 8.240 nan 0.000 0.497 217 K N 3.074 123.240 120.400 -0.390 0.000 2.339 217 K HA 0.595 4.920 4.320 0.008 0.000 0.264 217 K C -1.363 175.048 176.600 -0.316 0.000 0.986 217 K CA -0.555 55.571 56.287 -0.267 0.000 0.866 217 K CB 0.448 32.873 32.500 -0.126 0.000 1.103 217 K HN 0.351 nan 8.250 nan 0.000 0.441 218 F N 1.850 121.752 119.950 -0.080 0.000 2.432 218 F HA 0.408 4.939 4.527 0.007 0.000 0.329 218 F C 0.386 176.036 175.800 -0.250 0.000 1.076 218 F CA -0.594 57.262 58.000 -0.240 0.000 1.018 218 F CB 1.569 40.344 39.000 -0.373 0.000 1.201 218 F HN 0.435 nan 8.300 nan 0.000 0.489 219 E N 1.057 121.154 120.200 -0.171 0.000 2.288 219 E HA 0.558 4.913 4.350 0.008 0.000 0.268 219 E C -1.643 174.683 176.600 -0.456 0.000 0.885 219 E CA -0.728 55.578 56.400 -0.156 0.000 0.767 219 E CB 2.343 32.039 29.700 -0.006 0.000 1.220 219 E HN 0.294 nan 8.360 nan 0.000 0.427 220 F N 0.029 120.011 119.950 0.053 0.000 2.577 220 F HA 0.610 5.141 4.527 0.006 0.000 0.318 220 F C 0.737 176.536 175.800 -0.002 0.000 1.065 220 F CA -0.592 57.403 58.000 -0.009 0.000 0.929 220 F CB 2.082 41.059 39.000 -0.039 0.000 1.237 220 F HN 0.487 nan 8.300 nan 0.000 0.468 221 G N 0.566 109.454 108.800 0.147 0.000 2.667 221 G HA2 0.685 4.650 3.960 0.008 0.000 0.310 221 G HA3 0.685 4.650 3.960 0.008 0.000 0.310 221 G C -2.061 172.853 174.900 0.022 0.000 1.259 221 G CA -0.733 44.414 45.100 0.079 0.000 1.019 221 G HN 0.547 nan 8.290 nan 0.000 0.496 222 I N -0.278 120.305 120.570 0.021 0.000 2.499 222 I HA 0.394 4.569 4.170 0.008 0.000 0.288 222 I C -1.470 174.664 176.117 0.028 0.000 1.048 222 I CA -1.096 60.202 61.300 -0.003 0.000 1.062 222 I CB 2.202 40.207 38.000 0.009 0.000 1.238 222 I HN 0.336 nan 8.210 nan 0.000 0.426 223 D N 6.056 126.455 120.400 -0.001 0.000 2.380 223 D HA 0.178 4.823 4.640 0.008 0.000 0.230 223 D C 0.577 176.891 176.300 0.024 0.000 1.154 223 D CA 0.151 54.184 54.000 0.054 0.000 0.859 223 D CB 1.042 41.864 40.800 0.037 0.000 1.045 223 D HN 0.665 nan 8.370 nan 0.000 0.495 224 E N 2.245 122.465 120.200 0.033 0.000 2.274 224 E HA -0.089 4.266 4.350 0.008 0.000 0.194 224 E C 1.354 177.957 176.600 0.006 0.000 0.996 224 E CA 0.638 57.046 56.400 0.015 0.000 0.840 224 E CB 0.456 30.167 29.700 0.019 0.000 0.772 224 E HN 0.460 nan 8.360 nan 0.000 0.491 225 K N 0.041 120.446 120.400 0.008 0.000 2.217 225 K HA -0.055 4.270 4.320 0.008 0.000 0.202 225 K C 1.968 178.564 176.600 -0.007 0.000 1.051 225 K CA 1.589 57.876 56.287 -0.000 0.000 0.952 225 K CB 0.147 32.646 32.500 -0.001 0.000 0.736 225 K HN 0.159 nan 8.250 nan 0.000 0.453 226 T N -3.139 111.410 114.554 -0.009 0.000 3.040 226 T HA 0.059 4.414 4.350 0.008 0.000 0.266 226 T C 0.397 175.083 174.700 -0.024 0.000 1.005 226 T CA -0.356 61.733 62.100 -0.018 0.000 0.906 226 T CB -0.188 68.668 68.868 -0.020 0.000 1.082 226 T HN 0.279 nan 8.240 nan 0.000 0.531 227 N N 1.361 120.048 118.700 -0.023 0.000 2.727 227 N HA -0.167 4.578 4.740 0.008 0.000 0.249 227 N C -1.187 174.295 175.510 -0.047 0.000 1.048 227 N CA 0.422 53.453 53.050 -0.032 0.000 0.714 227 N CB -0.598 37.869 38.487 -0.033 0.000 0.959 227 N HN 0.713 nan 8.380 nan 0.000 0.544 228 E N 0.735 120.905 120.200 -0.049 0.000 2.171 228 E HA 0.339 4.695 4.350 0.008 0.000 0.271 228 E C 0.115 176.665 176.600 -0.082 0.000 0.916 228 E CA -0.894 55.466 56.400 -0.067 0.000 0.774 228 E CB 1.282 30.945 29.700 -0.061 0.000 1.128 228 E HN 0.152 nan 8.360 nan 0.000 0.403 229 I N 3.735 124.244 120.570 -0.101 0.000 2.529 229 I HA 0.139 4.314 4.170 0.008 0.000 0.284 229 I C 0.084 176.163 176.117 -0.064 0.000 1.082 229 I CA -0.150 61.087 61.300 -0.105 0.000 1.406 229 I CB 0.127 38.002 38.000 -0.209 0.000 1.405 229 I HN 0.419 nan 8.210 nan 0.000 0.548 230 I N 6.541 127.092 120.570 -0.032 0.000 2.433 230 I HA 0.252 4.427 4.170 0.008 0.000 0.292 230 I C -0.196 175.962 176.117 0.069 0.000 1.001 230 I CA -1.051 60.204 61.300 -0.075 0.000 1.119 230 I CB 1.602 39.371 38.000 -0.385 0.000 1.289 230 I HN 0.279 nan 8.210 nan 0.000 0.438 231 L N 8.389 129.646 121.223 0.055 0.000 2.361 231 L HA 0.456 4.801 4.340 0.008 0.000 0.278 231 L C 0.104 176.872 176.870 -0.170 0.000 1.113 231 L CA 0.361 55.173 54.840 -0.047 0.000 0.849 231 L CB 0.744 42.828 42.059 0.042 0.000 1.155 231 L HN 0.518 nan 8.230 nan 0.000 0.452 232 V N 1.817 121.548 119.914 -0.304 0.000 3.165 232 V HA 0.757 4.882 4.120 0.008 0.000 0.307 232 V C 0.209 176.133 176.094 -0.284 0.000 1.281 232 V CA -0.138 61.818 62.300 -0.573 0.000 1.056 232 V CB 0.935 32.647 31.823 -0.185 0.000 1.178 232 V HN 0.884 nan 8.190 nan 0.000 0.475 233 D N -0.458 119.938 120.400 -0.006 0.000 3.254 233 D HA -0.213 4.432 4.640 0.008 0.000 0.216 233 D C -0.136 176.348 176.300 0.306 0.000 1.556 233 D CA 1.710 55.893 54.000 0.305 0.000 1.105 233 D CB -0.484 40.401 40.800 0.140 0.000 0.682 233 D HN 0.963 nan 8.370 nan 0.000 0.810 234 E N -0.607 119.706 120.200 0.188 0.000 2.259 234 E HA 0.435 4.790 4.350 0.008 0.000 0.281 234 E C -0.759 175.858 176.600 0.028 0.000 1.027 234 E CA -0.397 56.083 56.400 0.134 0.000 0.838 234 E CB 1.446 31.189 29.700 0.072 0.000 1.066 234 E HN 0.236 nan 8.360 nan 0.000 0.401 235 V N 5.353 125.242 119.914 -0.042 0.000 2.407 235 V HA 0.167 4.292 4.120 0.008 0.000 0.291 235 V C 0.564 176.594 176.094 -0.108 0.000 1.018 235 V CA -0.594 61.632 62.300 -0.123 0.000 0.842 235 V CB 0.816 32.401 31.823 -0.396 0.000 0.996 235 V HN 0.764 nan 8.190 nan 0.000 0.426 236 L N 3.401 124.502 121.223 -0.204 0.000 3.678 236 L HA -0.175 4.171 4.340 0.008 0.000 0.425 236 L C 0.763 177.731 176.870 0.164 0.000 1.240 236 L CA 0.988 55.678 54.840 -0.251 0.000 0.876 236 L CB -1.443 39.993 42.059 -1.038 0.000 1.766 236 L HN 0.957 nan 8.230 nan 0.000 0.917 237 T N -4.720 109.873 114.554 0.064 0.000 2.936 237 T HA 0.596 4.951 4.350 0.008 0.000 0.282 237 T C -1.664 172.782 174.700 -0.422 0.000 1.003 237 T CA -1.662 60.413 62.100 -0.041 0.000 1.005 237 T CB 1.899 70.752 68.868 -0.024 0.000 1.097 237 T HN -0.134 nan 8.240 nan 0.000 0.532 238 P HA 0.055 nan 4.420 nan 0.000 0.228 238 P C 0.579 177.709 177.300 -0.283 0.000 1.151 238 P CA 0.696 63.296 63.100 -0.834 0.000 0.770 238 P CB 0.045 31.372 31.700 -0.622 0.000 0.786 239 D N -1.127 119.171 120.400 -0.170 0.000 2.213 239 D HA -0.050 4.595 4.640 0.008 0.000 0.205 239 D C 1.803 178.051 176.300 -0.087 0.000 0.961 239 D CA 1.221 55.166 54.000 -0.092 0.000 0.853 239 D CB -0.302 40.458 40.800 -0.066 0.000 0.967 239 D HN 0.216 nan 8.370 nan 0.000 0.496 240 S N -1.182 114.456 115.700 -0.102 0.000 2.556 240 S HA 0.232 4.707 4.470 0.008 0.000 0.216 240 S C 0.561 175.088 174.600 -0.121 0.000 0.970 240 S CA -0.360 57.779 58.200 -0.101 0.000 0.912 240 S CB 0.416 63.555 63.200 -0.101 0.000 0.790 240 S HN -0.101 nan 8.310 nan 0.000 0.504 241 S N 0.601 116.243 115.700 -0.098 0.000 2.607 241 S HA 0.499 4.974 4.470 0.008 0.000 0.273 241 S C -1.016 173.578 174.600 -0.009 0.000 1.148 241 S CA -0.999 57.177 58.200 -0.041 0.000 0.833 241 S CB 1.669 64.942 63.200 0.121 0.000 1.130 241 S HN 0.396 nan 8.310 nan 0.000 0.470 242 R N 1.305 121.781 120.500 -0.040 0.000 2.235 242 R HA 0.390 4.735 4.340 0.008 0.000 0.338 242 R C -1.514 174.722 176.300 -0.107 0.000 1.087 242 R CA -0.241 55.791 56.100 -0.114 0.000 0.948 242 R CB -0.131 30.004 30.300 -0.274 0.000 1.099 242 R HN 0.414 nan 8.270 nan 0.000 0.483 243 F N 3.750 123.564 119.950 -0.226 0.000 2.394 243 F HA 0.369 4.901 4.527 0.008 0.000 0.340 243 F C -0.098 175.728 175.800 0.044 0.000 1.105 243 F CA -0.770 57.118 58.000 -0.186 0.000 1.124 243 F CB 0.761 39.665 39.000 -0.159 0.000 1.145 243 F HN 0.366 nan 8.300 nan 0.000 0.505 244 W N 1.324 122.672 121.300 0.080 0.000 2.761 244 W HA 0.344 5.010 4.660 0.009 0.000 0.340 244 W C -0.583 176.024 176.519 0.147 0.000 1.072 244 W CA -1.644 55.753 57.345 0.086 0.000 1.215 244 W CB 0.938 30.371 29.460 -0.046 0.000 1.420 244 W HN 0.381 nan 8.180 nan 0.000 0.519 245 N N 0.565 119.522 118.700 0.429 0.000 2.431 245 N HA 0.223 4.968 4.740 0.008 0.000 0.265 245 N C 1.340 176.959 175.510 0.181 0.000 1.184 245 N CA 0.365 53.596 53.050 0.301 0.000 0.943 245 N CB 1.077 39.636 38.487 0.121 0.000 1.080 245 N HN 0.644 nan 8.380 nan 0.000 0.477 246 G N 1.921 110.798 108.800 0.128 0.000 2.442 246 G HA2 -0.313 3.652 3.960 0.008 0.000 0.219 246 G HA3 -0.313 3.652 3.960 0.008 0.000 0.219 246 G C 1.500 176.455 174.900 0.091 0.000 1.141 246 G CA 0.837 45.980 45.100 0.072 0.000 0.763 246 G HN 0.632 nan 8.290 nan 0.000 0.554 247 A N 1.009 123.871 122.820 0.070 0.000 1.940 247 A HA -0.008 4.317 4.320 0.008 0.000 0.219 247 A C 2.529 180.135 177.584 0.036 0.000 1.176 247 A CA 2.467 54.531 52.037 0.045 0.000 0.631 247 A CB -0.478 18.538 19.000 0.027 0.000 0.814 247 A HN 0.838 nan 8.150 nan 0.000 0.446 248 S N -2.539 113.178 115.700 0.028 0.000 2.557 248 S HA 0.203 4.678 4.470 0.008 0.000 0.223 248 S C 0.224 174.800 174.600 -0.040 0.000 0.969 248 S CA -0.532 57.654 58.200 -0.024 0.000 0.927 248 S CB -0.548 62.616 63.200 -0.060 0.000 0.806 248 S HN 0.399 nan 8.310 nan 0.000 0.489 249 Y N 3.373 123.609 120.300 -0.107 0.000 2.632 249 Y HA 0.346 4.901 4.550 0.008 0.000 0.329 249 Y C 0.123 175.943 175.900 -0.133 0.000 1.174 249 Y CA -0.077 57.934 58.100 -0.148 0.000 1.469 249 Y CB 0.224 38.645 38.460 -0.064 0.000 1.242 249 Y HN 0.229 nan 8.280 nan 0.000 0.540 250 K N 6.029 125.970 120.400 -0.765 0.000 2.615 250 K HA 0.430 4.755 4.320 0.008 0.000 0.249 250 K C -1.732 174.426 176.600 -0.736 0.000 0.977 250 K CA -0.705 55.203 56.287 -0.632 0.000 0.833 250 K CB 1.248 33.542 32.500 -0.343 0.000 1.208 250 K HN 0.526 nan 8.250 nan 0.000 0.443 251 V N 2.610 122.115 119.914 -0.681 0.000 2.843 251 V HA 0.250 4.375 4.120 0.008 0.000 0.305 251 V C 1.363 177.263 176.094 -0.323 0.000 1.065 251 V CA 1.625 63.644 62.300 -0.468 0.000 1.116 251 V CB 1.099 32.758 31.823 -0.272 0.000 0.968 251 V HN 1.125 nan 8.190 nan 0.000 0.487 252 G N 2.933 111.547 108.800 -0.311 0.000 2.157 252 G HA2 -0.158 3.807 3.960 0.008 0.000 0.239 252 G HA3 -0.158 3.807 3.960 0.008 0.000 0.239 252 G C -0.035 174.714 174.900 -0.251 0.000 0.982 252 G CA 0.334 45.287 45.100 -0.245 0.000 0.650 252 G HN 0.999 nan 8.290 nan 0.000 0.527 253 E N -0.729 119.277 120.200 -0.324 0.000 2.456 253 E HA 0.674 5.029 4.350 0.008 0.000 0.278 253 E C 0.104 176.494 176.600 -0.351 0.000 1.034 253 E CA -0.358 55.874 56.400 -0.279 0.000 0.846 253 E CB 0.555 30.121 29.700 -0.224 0.000 1.460 253 E HN 0.724 nan 8.360 nan 0.000 0.463 254 S N 0.513 116.050 115.700 -0.272 0.000 2.603 254 S HA 0.242 4.717 4.470 0.008 0.000 0.268 254 S C -0.113 174.259 174.600 -0.380 0.000 1.317 254 S CA -0.741 57.292 58.200 -0.279 0.000 1.012 254 S CB 0.814 63.929 63.200 -0.142 0.000 0.926 254 S HN 0.458 nan 8.310 nan 0.000 0.539 255 Q N 1.179 120.671 119.800 -0.513 0.000 2.306 255 Q HA 0.441 4.786 4.340 0.008 0.000 0.265 255 Q C -1.039 174.751 176.000 -0.350 0.000 1.022 255 Q CA -0.726 54.683 55.803 -0.658 0.000 0.853 255 Q CB 1.088 28.867 28.738 -1.597 0.000 1.327 255 Q HN 0.673 nan 8.270 nan 0.000 0.449 256 D N 1.028 121.283 120.400 -0.242 0.000 2.399 256 D HA -0.009 4.636 4.640 0.008 0.000 0.241 256 D C 0.098 176.418 176.300 0.033 0.000 1.133 256 D CA 0.259 54.190 54.000 -0.114 0.000 0.890 256 D CB 0.728 41.437 40.800 -0.151 0.000 1.201 256 D HN 0.346 nan 8.370 nan 0.000 0.432 257 S N 1.957 117.696 115.700 0.065 0.000 2.510 257 S HA -0.046 4.429 4.470 0.008 0.000 0.279 257 S C 1.080 175.753 174.600 0.122 0.000 1.284 257 S CA -0.433 57.863 58.200 0.159 0.000 1.059 257 S CB 0.054 63.296 63.200 0.070 0.000 0.901 257 S HN 0.433 nan 8.310 nan 0.000 0.491 258 Y N 4.583 124.957 120.300 0.123 0.000 2.128 258 Y HA -0.202 4.353 4.550 0.008 0.000 0.284 258 Y C 2.027 177.910 175.900 -0.028 0.000 1.154 258 Y CA 2.701 60.849 58.100 0.079 0.000 1.149 258 Y CB -0.052 38.533 38.460 0.209 0.000 0.976 258 Y HN 0.865 nan 8.280 nan 0.000 0.505 259 D N -1.420 119.075 120.400 0.157 0.000 2.338 259 D HA -0.042 4.603 4.640 0.008 0.000 0.208 259 D C 1.083 177.322 176.300 -0.102 0.000 0.997 259 D CA 0.742 54.687 54.000 -0.091 0.000 0.880 259 D CB -0.334 40.337 40.800 -0.216 0.000 0.980 259 D HN 0.368 nan 8.370 nan 0.000 0.509 260 K N -0.343 120.040 120.400 -0.027 0.000 2.374 260 K HA 0.131 4.456 4.320 0.008 0.000 0.202 260 K C 1.509 178.102 176.600 -0.011 0.000 1.040 260 K CA -0.143 56.146 56.287 0.004 0.000 1.085 260 K CB 0.920 33.422 32.500 0.004 0.000 0.873 260 K HN -0.093 nan 8.250 nan 0.000 0.539 261 Q N 0.631 120.364 119.800 -0.111 0.000 2.119 261 Q HA -0.068 4.277 4.340 0.008 0.000 0.201 261 Q C 1.299 177.218 176.000 -0.135 0.000 0.972 261 Q CA 1.763 57.466 55.803 -0.167 0.000 0.847 261 Q CB -0.146 28.415 28.738 -0.295 0.000 0.903 261 Q HN 0.212 nan 8.270 nan 0.000 0.433 262 F N -0.430 119.525 119.950 0.008 0.000 2.134 262 F HA -0.173 4.359 4.527 0.008 0.000 0.299 262 F C 1.923 177.788 175.800 0.108 0.000 1.097 262 F CA 0.966 58.987 58.000 0.035 0.000 1.264 262 F CB -0.832 38.161 39.000 -0.012 0.000 1.001 262 F HN 0.186 nan 8.300 nan 0.000 0.479 263 L N 0.661 122.061 121.223 0.294 0.000 1.994 263 L HA -0.154 4.191 4.340 0.008 0.000 0.208 263 L C 2.376 179.440 176.870 0.324 0.000 1.071 263 L CA 1.760 56.773 54.840 0.287 0.000 0.745 263 L CB -0.715 41.466 42.059 0.204 0.000 0.892 263 L HN -0.014 nan 8.230 nan 0.000 0.431 264 R N -0.361 120.274 120.500 0.224 0.000 2.091 264 R HA -0.157 4.188 4.340 0.008 0.000 0.238 264 R C 1.956 178.406 176.300 0.251 0.000 1.136 264 R CA 1.533 57.794 56.100 0.269 0.000 0.959 264 R CB -0.581 29.803 30.300 0.140 0.000 0.856 264 R HN 0.448 nan 8.270 nan 0.000 0.437 265 D N -0.380 120.136 120.400 0.192 0.000 2.117 265 D HA -0.196 4.450 4.640 0.008 0.000 0.197 265 D C 1.467 177.874 176.300 0.179 0.000 0.987 265 D CA 0.897 54.989 54.000 0.152 0.000 0.829 265 D CB -0.311 40.562 40.800 0.122 0.000 0.961 265 D HN 0.289 nan 8.370 nan 0.000 0.460 266 W N 1.513 122.870 121.300 0.095 0.000 2.358 266 W HA -0.085 4.579 4.660 0.008 0.000 0.303 266 W C 2.014 178.574 176.519 0.068 0.000 1.208 266 W CA 1.051 58.443 57.345 0.078 0.000 1.274 266 W CB -0.430 29.080 29.460 0.084 0.000 1.138 266 W HN -0.096 nan 8.180 nan 0.000 0.515 267 L N -0.253 121.000 121.223 0.050 0.000 2.017 267 L HA -0.259 4.086 4.340 0.008 0.000 0.208 267 L C 2.483 179.214 176.870 -0.230 0.000 1.073 267 L CA 1.963 56.706 54.840 -0.162 0.000 0.745 267 L CB -1.429 40.712 42.059 0.136 0.000 0.894 267 L HN -0.096 nan 8.230 nan 0.000 0.432 268 T N -0.134 114.361 114.554 -0.099 0.000 2.746 268 T HA -0.174 4.181 4.350 0.008 0.000 0.267 268 T C 1.982 176.592 174.700 -0.151 0.000 1.039 268 T CA 1.324 63.351 62.100 -0.122 0.000 1.142 268 T CB -0.269 68.580 68.868 -0.032 0.000 0.866 268 T HN 0.449 nan 8.240 nan 0.000 0.444 269 A N 1.958 124.686 122.820 -0.154 0.000 2.024 269 A HA -0.093 4.232 4.320 0.008 0.000 0.220 269 A C 1.997 179.446 177.584 -0.225 0.000 1.164 269 A CA 1.244 53.189 52.037 -0.154 0.000 0.643 269 A CB -0.297 18.634 19.000 -0.114 0.000 0.806 269 A HN 0.440 nan 8.150 nan 0.000 0.451 270 N N -0.583 117.898 118.700 -0.365 0.000 2.214 270 N HA 0.036 4.781 4.740 0.008 0.000 0.214 270 N C -0.577 174.767 175.510 -0.276 0.000 1.132 270 N CA 0.044 52.871 53.050 -0.371 0.000 0.856 270 N CB 0.519 38.612 38.487 -0.655 0.000 1.020 270 N HN 0.153 nan 8.380 nan 0.000 0.509 271 K N 0.473 120.735 120.400 -0.230 0.000 3.071 271 K HA -0.155 4.170 4.320 0.008 0.000 0.265 271 K C 0.513 177.003 176.600 -0.184 0.000 1.060 271 K CA 0.385 56.563 56.287 -0.181 0.000 0.767 271 K CB -2.059 30.362 32.500 -0.131 0.000 1.241 271 K HN 0.370 nan 8.250 nan 0.000 0.486 272 L N 0.412 121.497 121.223 -0.230 0.000 2.693 272 L HA 0.041 4.386 4.340 0.008 0.000 0.235 272 L C 0.751 177.537 176.870 -0.139 0.000 1.127 272 L CA -0.359 54.374 54.840 -0.178 0.000 0.914 272 L CB -0.039 41.877 42.059 -0.238 0.000 1.193 272 L HN 0.226 nan 8.230 nan 0.000 0.502 273 N N 1.494 120.050 118.700 -0.239 0.000 2.411 273 N HA -0.029 4.716 4.740 0.008 0.000 0.261 273 N C 1.126 176.510 175.510 -0.211 0.000 1.248 273 N CA 1.035 53.850 53.050 -0.392 0.000 0.885 273 N CB 0.872 38.763 38.487 -0.994 0.000 1.062 273 N HN 0.231 nan 8.380 nan 0.000 0.471 274 G N 0.334 109.108 108.800 -0.042 0.000 2.184 274 G HA2 -0.281 3.684 3.960 0.008 0.000 0.264 274 G HA3 -0.281 3.684 3.960 0.008 0.000 0.264 274 G C -0.122 174.792 174.900 0.024 0.000 0.975 274 G CA 0.356 45.472 45.100 0.027 0.000 0.642 274 G HN 0.589 nan 8.290 nan 0.000 0.536 275 V N 0.985 120.907 119.914 0.014 0.000 2.546 275 V HA 0.393 4.518 4.120 0.008 0.000 0.284 275 V C 0.725 176.847 176.094 0.046 0.000 1.050 275 V CA -0.598 61.712 62.300 0.017 0.000 0.981 275 V CB 1.350 33.171 31.823 -0.003 0.000 0.990 275 V HN 0.403 nan 8.190 nan 0.000 0.474 276 N N 2.301 121.026 118.700 0.040 0.000 2.467 276 N HA 0.505 5.250 4.740 0.008 0.000 0.262 276 N C 1.031 176.572 175.510 0.051 0.000 1.234 276 N CA 0.697 53.775 53.050 0.047 0.000 0.952 276 N CB 0.774 39.282 38.487 0.036 0.000 1.158 276 N HN 1.075 nan 8.380 nan 0.000 0.463 277 G N -0.780 108.054 108.800 0.057 0.000 2.147 277 G HA2 -0.238 3.727 3.960 0.008 0.000 0.244 277 G HA3 -0.238 3.727 3.960 0.008 0.000 0.244 277 G C -0.368 174.578 174.900 0.077 0.000 1.005 277 G CA -0.094 45.041 45.100 0.057 0.000 0.713 277 G HN 0.409 nan 8.290 nan 0.000 0.515 278 V N 0.814 120.789 119.914 0.103 0.000 2.432 278 V HA 0.395 4.520 4.120 0.008 0.000 0.271 278 V C 0.807 176.995 176.094 0.158 0.000 1.046 278 V CA -0.299 62.093 62.300 0.154 0.000 0.945 278 V CB 1.631 33.574 31.823 0.201 0.000 0.992 278 V HN 0.377 nan 8.190 nan 0.000 0.471 279 K N 5.882 126.373 120.400 0.152 0.000 2.248 279 K HA 0.485 4.810 4.320 0.008 0.000 0.281 279 K C -0.208 176.411 176.600 0.033 0.000 1.054 279 K CA -0.499 55.838 56.287 0.083 0.000 0.903 279 K CB 0.644 33.176 32.500 0.054 0.000 1.077 279 K HN 0.632 nan 8.250 nan 0.000 0.474 280 M N 5.794 125.348 119.600 -0.078 0.000 2.238 280 M HA 0.171 4.656 4.480 0.008 0.000 0.347 280 M C -1.948 174.102 176.300 -0.417 0.000 1.173 280 M CA -1.749 53.336 55.300 -0.357 0.000 1.147 280 M CB 0.534 33.009 32.600 -0.209 0.000 1.547 280 M HN 0.422 nan 8.290 nan 0.000 0.455 281 P HA 0.010 nan 4.420 nan 0.000 0.270 281 P C -0.098 177.020 177.300 -0.304 0.000 1.223 281 P CA -0.118 62.722 63.100 -0.434 0.000 0.785 281 P CB 0.534 31.910 31.700 -0.539 0.000 0.923 282 Q N 1.653 121.337 119.800 -0.193 0.000 2.135 282 Q HA -0.241 4.104 4.340 0.008 0.000 0.204 282 Q C 1.564 177.468 176.000 -0.160 0.000 0.981 282 Q CA 2.234 57.952 55.803 -0.143 0.000 0.856 282 Q CB -0.990 27.690 28.738 -0.096 0.000 0.902 282 Q HN 0.515 nan 8.270 nan 0.000 0.425 283 D N -1.068 119.224 120.400 -0.180 0.000 2.144 283 D HA -0.142 4.503 4.640 0.008 0.000 0.199 283 D C 1.501 177.660 176.300 -0.235 0.000 0.984 283 D CA 1.179 55.069 54.000 -0.185 0.000 0.834 283 D CB -0.018 40.688 40.800 -0.157 0.000 0.955 283 D HN 0.301 nan 8.370 nan 0.000 0.465 284 I N 0.339 120.749 120.570 -0.267 0.000 2.252 284 I HA -0.168 4.007 4.170 0.008 0.000 0.245 284 I C 2.474 178.486 176.117 -0.175 0.000 1.102 284 I CA 0.579 61.737 61.300 -0.236 0.000 1.385 284 I CB -1.136 36.674 38.000 -0.317 0.000 1.064 284 I HN 0.063 nan 8.210 nan 0.000 0.414 285 V N 1.331 121.148 119.914 -0.162 0.000 2.287 285 V HA -0.287 3.838 4.120 0.008 0.000 0.248 285 V C 2.242 178.280 176.094 -0.093 0.000 1.053 285 V CA 2.044 64.288 62.300 -0.094 0.000 1.027 285 V CB -0.679 31.095 31.823 -0.082 0.000 0.646 285 V HN 0.327 nan 8.190 nan 0.000 0.447 286 D N -0.297 120.027 120.400 -0.127 0.000 2.117 286 D HA -0.129 4.516 4.640 0.008 0.000 0.197 286 D C 2.423 178.617 176.300 -0.176 0.000 0.987 286 D CA 1.199 55.127 54.000 -0.121 0.000 0.829 286 D CB -0.268 40.461 40.800 -0.120 0.000 0.961 286 D HN 0.375 nan 8.370 nan 0.000 0.460 287 R N -0.003 120.313 120.500 -0.307 0.000 2.092 287 R HA -0.023 4.322 4.340 0.008 0.000 0.231 287 R C 2.298 178.390 176.300 -0.346 0.000 1.119 287 R CA 1.293 57.078 56.100 -0.525 0.000 0.970 287 R CB -0.300 29.310 30.300 -1.150 0.000 0.864 287 R HN 0.113 nan 8.270 nan 0.000 0.440 288 T N 0.444 114.888 114.554 -0.183 0.000 2.737 288 T HA -0.144 4.211 4.350 0.008 0.000 0.265 288 T C 1.735 176.390 174.700 -0.076 0.000 1.038 288 T CA 1.166 63.230 62.100 -0.061 0.000 1.144 288 T CB -0.152 68.728 68.868 0.021 0.000 0.866 288 T HN 0.264 nan 8.240 nan 0.000 0.434 289 R N 1.009 121.513 120.500 0.007 0.000 2.091 289 R HA -0.096 4.249 4.340 0.008 0.000 0.238 289 R C 2.542 178.849 176.300 0.011 0.000 1.136 289 R CA 1.546 57.691 56.100 0.074 0.000 0.959 289 R CB -0.461 29.857 30.300 0.031 0.000 0.856 289 R HN 0.375 nan 8.270 nan 0.000 0.437 290 A N 1.036 123.830 122.820 -0.044 0.000 1.972 290 A HA -0.133 4.192 4.320 0.008 0.000 0.219 290 A C 1.884 179.454 177.584 -0.023 0.000 1.169 290 A CA 1.281 53.297 52.037 -0.036 0.000 0.635 290 A CB -0.265 18.697 19.000 -0.063 0.000 0.810 290 A HN 0.174 nan 8.150 nan 0.000 0.446 291 K N -0.912 119.447 120.400 -0.068 0.000 2.097 291 K HA -0.104 4.221 4.320 0.008 0.000 0.205 291 K C 1.725 178.341 176.600 0.026 0.000 1.050 291 K CA 1.311 57.551 56.287 -0.079 0.000 0.938 291 K CB -0.640 31.737 32.500 -0.205 0.000 0.718 291 K HN 0.639 nan 8.250 nan 0.000 0.442 292 Y N 1.154 121.497 120.300 0.071 0.000 2.181 292 Y HA -0.075 4.480 4.550 0.008 0.000 0.288 292 Y C 2.268 178.156 175.900 -0.019 0.000 1.146 292 Y CA 0.703 58.818 58.100 0.025 0.000 1.164 292 Y CB -0.585 37.826 38.460 -0.082 0.000 0.982 292 Y HN -0.050 nan 8.280 nan 0.000 0.515 293 I N -0.381 120.214 120.570 0.042 0.000 2.226 293 I HA -0.262 3.913 4.170 0.008 0.000 0.245 293 I C 2.409 178.600 176.117 0.122 0.000 1.100 293 I CA 1.714 62.987 61.300 -0.045 0.000 1.374 293 I CB -0.246 37.676 38.000 -0.130 0.000 1.057 293 I HN 0.121 nan 8.210 nan 0.000 0.413 294 E N 1.429 121.708 120.200 0.132 0.000 2.106 294 E HA -0.180 4.175 4.350 0.008 0.000 0.192 294 E C 2.105 178.823 176.600 0.197 0.000 0.984 294 E CA 1.559 58.053 56.400 0.155 0.000 0.806 294 E CB -0.135 29.653 29.700 0.146 0.000 0.750 294 E HN 0.409 nan 8.360 nan 0.000 0.458 295 A N -0.205 122.786 122.820 0.285 0.000 1.902 295 A HA -0.186 4.139 4.320 0.008 0.000 0.217 295 A C 2.253 179.906 177.584 0.115 0.000 1.181 295 A CA 1.613 53.775 52.037 0.209 0.000 0.623 295 A CB -1.110 18.047 19.000 0.262 0.000 0.818 295 A HN 0.571 nan 8.150 nan 0.000 0.443 296 Y N 0.669 120.981 120.300 0.021 0.000 2.145 296 Y HA -0.210 4.345 4.550 0.008 0.000 0.286 296 Y C 2.296 178.144 175.900 -0.085 0.000 1.145 296 Y CA 2.298 60.365 58.100 -0.055 0.000 1.148 296 Y CB -0.194 38.225 38.460 -0.069 0.000 0.981 296 Y HN 0.442 nan 8.280 nan 0.000 0.507 297 E N -0.898 119.235 120.200 -0.112 0.000 2.072 297 E HA -0.194 4.161 4.350 0.008 0.000 0.191 297 E C 2.203 178.661 176.600 -0.236 0.000 0.985 297 E CA 1.511 57.787 56.400 -0.206 0.000 0.801 297 E CB -0.282 29.434 29.700 0.026 0.000 0.750 297 E HN 0.410 nan 8.360 nan 0.000 0.452 298 T N 0.703 115.167 114.554 -0.149 0.000 2.777 298 T HA -0.072 4.283 4.350 0.008 0.000 0.266 298 T C 1.842 176.375 174.700 -0.279 0.000 1.040 298 T CA 0.816 62.820 62.100 -0.160 0.000 1.141 298 T CB -0.032 68.793 68.868 -0.072 0.000 0.868 298 T HN 0.026 nan 8.240 nan 0.000 0.444 299 L N 0.708 121.718 121.223 -0.354 0.000 2.131 299 L HA 0.050 4.395 4.340 0.008 0.000 0.206 299 L C 2.922 179.232 176.870 -0.933 0.000 1.087 299 L CA 1.603 56.133 54.840 -0.516 0.000 0.767 299 L CB -0.513 41.263 42.059 -0.472 0.000 0.917 299 L HN 0.403 nan 8.230 nan 0.000 0.441 300 T N -4.204 109.751 114.554 -0.999 0.000 3.057 300 T HA 0.161 4.516 4.350 0.008 0.000 0.254 300 T C 1.567 175.941 174.700 -0.543 0.000 1.094 300 T CA 0.557 61.984 62.100 -1.122 0.000 1.088 300 T CB 0.439 68.730 68.868 -0.961 0.000 0.934 300 T HN 0.422 nan 8.240 nan 0.000 0.497 301 G N 0.905 109.460 108.800 -0.409 0.000 2.168 301 G HA2 -0.265 3.700 3.960 0.008 0.000 0.263 301 G HA3 -0.265 3.700 3.960 0.008 0.000 0.263 301 G C 0.250 175.050 174.900 -0.166 0.000 0.977 301 G CA 0.331 45.304 45.100 -0.212 0.000 0.659 301 G HN 0.742 nan 8.290 nan 0.000 0.533 302 S N -0.064 115.483 115.700 -0.255 0.000 2.652 302 S HA 0.615 5.090 4.470 0.008 0.000 0.270 302 S C 0.270 174.863 174.600 -0.011 0.000 1.243 302 S CA -0.503 57.630 58.200 -0.110 0.000 0.999 302 S CB 1.764 64.912 63.200 -0.086 0.000 0.973 302 S HN 0.389 nan 8.310 nan 0.000 0.544 303 K N 1.611 122.078 120.400 0.112 0.000 2.206 303 K HA 0.157 4.482 4.320 0.008 0.000 0.264 303 K C -0.551 176.249 176.600 0.334 0.000 0.967 303 K CA -0.566 55.832 56.287 0.184 0.000 0.844 303 K CB 0.963 33.525 32.500 0.104 0.000 1.099 303 K HN 0.792 nan 8.250 nan 0.000 0.441 304 W N 0.000 121.421 121.300 0.202 0.000 2.388 304 W HA 0.000 4.665 4.660 0.009 0.000 0.303 304 W CA 0.000 57.445 57.345 0.167 0.000 1.226 304 W CB 0.000 29.554 29.460 0.156 0.000 1.126 304 W HN 0.000 nan 8.180 nan 0.000 0.535