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 2cnv_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 STKXXXXXXD ENISPAQAAE LVGEDLSRRV AELAVKLYSK DATA SEQUENCE CKDYAKEKGI IIADTKFEFG IDEKTNEIIL VDEVLTPDSS RFWNGASYKV DATA SEQUENCE GESQDSYDKQ FLRDWLTANK LNGVNGVKMP QDIVDRTRAK YIEAYETLTG DATA SEQUENCE SKWSH 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 0.000 174.612 174.600 0.020 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 I N 3.229 123.811 120.570 0.020 0.000 2.306 3 I HA 0.343 4.519 4.170 0.009 0.000 0.288 3 I C 1.083 177.213 176.117 0.022 0.000 1.036 3 I CA -0.260 61.058 61.300 0.029 0.000 1.221 3 I CB 0.299 38.325 38.000 0.042 0.000 1.385 3 I HN 0.942 nan 8.210 nan 0.000 0.472 4 T N 4.630 119.199 114.554 0.025 0.000 2.953 4 T HA 0.046 4.401 4.350 0.009 0.000 0.247 4 T C 0.832 175.549 174.700 0.029 0.000 1.029 4 T CA 0.637 62.749 62.100 0.021 0.000 1.144 4 T CB 0.466 69.346 68.868 0.020 0.000 0.870 4 T HN 0.431 nan 8.240 nan 0.000 0.446 5 K N 2.630 123.055 120.400 0.042 0.000 2.565 5 K HA 0.330 4.655 4.320 0.009 0.000 0.249 5 K C -0.938 175.713 176.600 0.085 0.000 0.958 5 K CA -0.513 55.808 56.287 0.056 0.000 0.806 5 K CB 1.589 34.117 32.500 0.047 0.000 1.194 5 K HN 0.172 nan 8.250 nan 0.000 0.434 6 T N 1.138 115.767 114.554 0.124 0.000 2.884 6 T HA 0.284 4.639 4.350 0.009 0.000 0.298 6 T C -0.285 174.531 174.700 0.193 0.000 0.998 6 T CA -0.511 61.691 62.100 0.170 0.000 1.124 6 T CB 0.962 69.976 68.868 0.242 0.000 0.931 6 T HN 0.448 nan 8.240 nan 0.000 0.531 7 E N 3.337 123.640 120.200 0.171 0.000 2.267 7 E HA 0.261 4.617 4.350 0.009 0.000 0.248 7 E C 0.081 176.816 176.600 0.226 0.000 0.899 7 E CA -0.387 56.119 56.400 0.176 0.000 0.764 7 E CB 1.537 31.316 29.700 0.132 0.000 1.227 7 E HN 0.682 nan 8.360 nan 0.000 0.421 8 L N 0.988 122.299 121.223 0.147 0.000 2.728 8 L HA 0.110 4.455 4.340 0.009 0.000 0.238 8 L C -0.215 176.615 176.870 -0.066 0.000 1.143 8 L CA -0.133 54.696 54.840 -0.018 0.000 0.937 8 L CB 0.072 41.937 42.059 -0.324 0.000 1.225 8 L HN 0.337 nan 8.230 nan 0.000 0.507 9 D N 1.196 121.646 120.400 0.083 0.000 2.751 9 D HA -0.205 4.440 4.640 0.009 0.000 0.233 9 D C 1.344 177.646 176.300 0.005 0.000 1.149 9 D CA 1.171 55.214 54.000 0.070 0.000 0.682 9 D CB -1.176 39.707 40.800 0.138 0.000 1.068 9 D HN 0.627 nan 8.370 nan 0.000 0.429 10 G N -0.709 108.099 108.800 0.012 0.000 2.184 10 G HA2 -0.415 3.551 3.960 0.009 0.000 0.264 10 G HA3 -0.415 3.551 3.960 0.009 0.000 0.264 10 G C 1.292 176.170 174.900 -0.038 0.000 0.975 10 G CA 0.492 45.599 45.100 0.011 0.000 0.642 10 G HN 0.529 nan 8.290 nan 0.000 0.536 11 I N -0.234 120.260 120.570 -0.126 0.000 2.264 11 I HA 0.020 4.195 4.170 0.009 0.000 0.248 11 I C 1.411 177.461 176.117 -0.113 0.000 1.111 11 I CA 1.263 62.463 61.300 -0.167 0.000 1.382 11 I CB -0.102 37.702 38.000 -0.327 0.000 1.060 11 I HN 0.187 nan 8.210 nan 0.000 0.418 12 L N 0.904 122.064 121.223 -0.106 0.000 2.362 12 L HA 0.436 4.781 4.340 0.009 0.000 0.271 12 L C -2.464 174.502 176.870 0.160 0.000 1.002 12 L CA -2.012 52.829 54.840 0.001 0.000 0.818 12 L CB 1.902 43.937 42.059 -0.042 0.000 1.298 12 L HN -0.209 nan 8.230 nan 0.000 0.420 13 P HA 0.144 nan 4.420 nan 0.000 0.279 13 P C -0.819 176.604 177.300 0.205 0.000 1.239 13 P CA -0.531 62.665 63.100 0.160 0.000 0.789 13 P CB 1.340 33.090 31.700 0.082 0.000 0.933 14 L N 4.130 125.400 121.223 0.078 0.000 2.331 14 L HA 0.057 4.403 4.340 0.009 0.000 0.278 14 L C 1.075 177.860 176.870 -0.142 0.000 1.106 14 L CA 0.321 55.030 54.840 -0.219 0.000 0.824 14 L CB 0.830 42.743 42.059 -0.242 0.000 1.142 14 L HN 0.173 nan 8.230 nan 0.000 0.443 15 V N 4.323 124.127 119.914 -0.183 0.000 2.492 15 V HA 0.448 4.573 4.120 0.009 0.000 0.241 15 V C 0.709 176.734 176.094 -0.114 0.000 1.041 15 V CA 0.997 63.241 62.300 -0.094 0.000 1.057 15 V CB -0.260 31.538 31.823 -0.041 0.000 0.711 15 V HN 0.919 nan 8.190 nan 0.000 0.468 16 A N -0.552 122.161 122.820 -0.180 0.000 2.605 16 A HA 0.729 5.055 4.320 0.009 0.000 0.294 16 A C -0.822 176.645 177.584 -0.194 0.000 1.062 16 A CA -0.638 51.307 52.037 -0.153 0.000 0.682 16 A CB 1.386 20.313 19.000 -0.122 0.000 1.278 16 A HN 0.152 nan 8.150 nan 0.000 0.410 17 R N 0.864 121.280 120.500 -0.140 0.000 2.337 17 R HA 0.514 4.859 4.340 0.009 0.000 0.319 17 R C 0.522 176.766 176.300 -0.093 0.000 0.954 17 R CA -0.004 56.023 56.100 -0.123 0.000 0.840 17 R CB 1.838 32.084 30.300 -0.089 0.000 1.164 17 R HN 1.019 nan 8.270 nan 0.000 0.472 18 G N 1.250 109.988 108.800 -0.103 0.000 2.510 18 G HA2 0.060 4.025 3.960 0.009 0.000 0.280 18 G HA3 0.060 4.025 3.960 0.009 0.000 0.280 18 G C 0.452 175.318 174.900 -0.056 0.000 1.386 18 G CA -0.401 44.651 45.100 -0.080 0.000 1.047 18 G HN 0.510 nan 8.290 nan 0.000 0.527 19 K N -1.765 118.609 120.400 -0.044 0.000 2.074 19 K HA -0.085 4.240 4.320 0.009 0.000 0.209 19 K C 1.974 178.554 176.600 -0.033 0.000 1.048 19 K CA 1.541 57.811 56.287 -0.029 0.000 0.926 19 K CB -0.140 32.346 32.500 -0.023 0.000 0.713 19 K HN 0.189 nan 8.250 nan 0.000 0.444 20 V N -1.104 118.782 119.914 -0.048 0.000 3.350 20 V HA 0.091 4.216 4.120 0.009 0.000 0.246 20 V C 0.383 176.444 176.094 -0.055 0.000 1.363 20 V CA -0.339 61.932 62.300 -0.049 0.000 1.162 20 V CB 0.484 32.273 31.823 -0.057 0.000 0.947 20 V HN 0.086 nan 8.190 nan 0.000 0.454 21 R N 1.337 121.788 120.500 -0.081 0.000 2.407 21 R HA 0.405 4.751 4.340 0.009 0.000 0.303 21 R C -1.383 174.842 176.300 -0.124 0.000 0.981 21 R CA -0.422 55.615 56.100 -0.106 0.000 0.905 21 R CB 0.990 31.179 30.300 -0.185 0.000 1.099 21 R HN 0.192 nan 8.270 nan 0.000 0.459 22 D N 4.543 124.893 120.400 -0.083 0.000 2.232 22 D HA 0.303 4.949 4.640 0.009 0.000 0.242 22 D C -0.363 175.834 176.300 -0.172 0.000 1.093 22 D CA -0.039 53.881 54.000 -0.133 0.000 0.845 22 D CB 1.377 42.172 40.800 -0.009 0.000 1.124 22 D HN 0.389 nan 8.370 nan 0.000 0.467 23 I N 2.395 122.775 120.570 -0.316 0.000 2.406 23 I HA 0.311 4.486 4.170 0.009 0.000 0.290 23 I C -0.733 175.196 176.117 -0.314 0.000 0.999 23 I CA -0.842 60.334 61.300 -0.207 0.000 1.124 23 I CB 0.929 38.791 38.000 -0.231 0.000 1.289 23 I HN 0.192 nan 8.210 nan 0.000 0.441 24 Y N 3.248 123.585 120.300 0.063 0.000 2.509 24 Y HA 0.389 4.945 4.550 0.010 0.000 0.341 24 Y C 0.100 176.033 175.900 0.055 0.000 1.038 24 Y CA -0.821 57.306 58.100 0.044 0.000 1.089 24 Y CB 1.625 40.101 38.460 0.027 0.000 1.241 24 Y HN 0.462 nan 8.280 nan 0.000 0.468 25 E N 1.056 121.372 120.200 0.193 0.000 2.167 25 E HA 0.328 4.683 4.350 0.009 0.000 0.284 25 E C -0.461 176.197 176.600 0.097 0.000 1.016 25 E CA -0.171 56.299 56.400 0.117 0.000 0.817 25 E CB 1.058 30.805 29.700 0.080 0.000 1.080 25 E HN 0.625 nan 8.360 nan 0.000 0.397 26 V N 3.941 123.892 119.914 0.061 0.000 2.500 26 V HA 0.009 4.134 4.120 0.009 0.000 0.243 26 V C 0.288 176.393 176.094 0.018 0.000 1.039 26 V CA 1.649 63.966 62.300 0.028 0.000 1.053 26 V CB -0.394 31.430 31.823 0.002 0.000 0.695 26 V HN 0.875 nan 8.190 nan 0.000 0.463 27 D N -3.112 117.298 120.400 0.017 0.000 2.851 27 D HA 0.381 5.027 4.640 0.009 0.000 0.339 27 D C 0.716 177.025 176.300 0.015 0.000 1.347 27 D CA 0.085 54.093 54.000 0.014 0.000 0.888 27 D CB 0.798 41.603 40.800 0.009 0.000 1.431 27 D HN -0.016 nan 8.370 nan 0.000 0.509 28 A N -0.740 122.088 122.820 0.013 0.000 2.024 28 A HA 0.219 4.545 4.320 0.009 0.000 0.220 28 A C 1.731 179.321 177.584 0.010 0.000 1.164 28 A CA 2.079 54.124 52.037 0.013 0.000 0.643 28 A CB -1.118 17.889 19.000 0.011 0.000 0.806 28 A HN 0.747 nan 8.150 nan 0.000 0.451 29 G N -2.468 106.336 108.800 0.007 0.000 3.228 29 G HA2 0.424 4.389 3.960 0.009 0.000 0.245 29 G HA3 0.424 4.389 3.960 0.009 0.000 0.245 29 G C 0.082 174.974 174.900 -0.013 0.000 1.051 29 G CA 0.658 45.758 45.100 0.001 0.000 0.809 29 G HN 0.312 nan 8.290 nan 0.000 0.531 30 T N 0.789 115.329 114.554 -0.023 0.000 2.916 30 T HA 0.638 4.993 4.350 0.009 0.000 0.298 30 T C -0.760 173.917 174.700 -0.038 0.000 1.031 30 T CA -0.353 61.703 62.100 -0.073 0.000 0.993 30 T CB 2.380 71.196 68.868 -0.086 0.000 1.045 30 T HN -0.026 nan 8.240 nan 0.000 0.454 31 L N 2.136 123.318 121.223 -0.068 0.000 2.301 31 L HA 0.749 5.094 4.340 0.009 0.000 0.264 31 L C -1.178 175.698 176.870 0.010 0.000 1.016 31 L CA -1.328 53.533 54.840 0.035 0.000 0.821 31 L CB 1.883 44.035 42.059 0.155 0.000 1.346 31 L HN 0.400 nan 8.230 nan 0.000 0.429 32 L N 1.206 122.529 121.223 0.167 0.000 2.343 32 L HA 0.539 4.885 4.340 0.009 0.000 0.278 32 L C -1.375 175.735 176.870 0.400 0.000 0.996 32 L CA 0.081 55.023 54.840 0.171 0.000 0.831 32 L CB 0.968 43.104 42.059 0.128 0.000 1.232 32 L HN 0.168 nan 8.230 nan 0.000 0.413 33 F N 5.437 125.398 119.950 0.017 0.000 2.371 33 F HA 0.465 4.997 4.527 0.008 0.000 0.363 33 F C -0.033 175.801 175.800 0.057 0.000 1.122 33 F CA -0.823 57.205 58.000 0.047 0.000 1.129 33 F CB 1.494 40.526 39.000 0.052 0.000 1.173 33 F HN 0.104 nan 8.300 nan 0.000 0.489 34 V N 3.950 123.986 119.914 0.203 0.000 2.347 34 V HA 0.598 4.724 4.120 0.009 0.000 0.280 34 V C 0.220 176.366 176.094 0.086 0.000 1.021 34 V CA -1.124 61.266 62.300 0.150 0.000 0.847 34 V CB 1.046 32.982 31.823 0.188 0.000 0.990 34 V HN 0.799 nan 8.190 nan 0.000 0.444 35 A N 4.141 127.005 122.820 0.074 0.000 2.310 35 A HA 0.610 4.936 4.320 0.009 0.000 0.300 35 A C 0.812 178.402 177.584 0.010 0.000 1.269 35 A CA -0.064 51.989 52.037 0.027 0.000 0.909 35 A CB 0.083 19.097 19.000 0.022 0.000 1.144 35 A HN 0.957 nan 8.150 nan 0.000 0.540 36 T N -0.422 114.130 114.554 -0.002 0.000 2.770 36 T HA 0.270 4.626 4.350 0.009 0.000 0.281 36 T C 0.085 174.758 174.700 -0.045 0.000 0.981 36 T CA -0.088 62.009 62.100 -0.005 0.000 0.955 36 T CB 0.549 69.421 68.868 0.006 0.000 1.060 36 T HN 0.420 nan 8.240 nan 0.000 0.531 37 D N -0.403 119.972 120.400 -0.042 0.000 2.340 37 D HA 0.155 4.800 4.640 0.009 0.000 0.217 37 D C 0.627 176.891 176.300 -0.059 0.000 1.081 37 D CA -0.071 53.885 54.000 -0.073 0.000 0.842 37 D CB -0.011 40.758 40.800 -0.051 0.000 0.934 37 D HN 0.415 nan 8.370 nan 0.000 0.511 38 R N 0.718 121.195 120.500 -0.039 0.000 2.698 38 R HA 0.300 4.646 4.340 0.009 0.000 0.266 38 R C 0.218 176.499 176.300 -0.031 0.000 1.026 38 R CA 0.297 56.384 56.100 -0.022 0.000 1.102 38 R CB 1.144 31.436 30.300 -0.014 0.000 0.978 38 R HN 0.121 nan 8.270 nan 0.000 0.436 39 I N 0.488 121.058 120.570 0.001 0.000 2.686 39 I HA 0.255 4.430 4.170 0.009 0.000 0.295 39 I C -0.723 175.416 176.117 0.037 0.000 1.114 39 I CA -0.408 60.905 61.300 0.022 0.000 1.038 39 I CB 2.117 40.155 38.000 0.065 0.000 1.238 39 I HN 0.773 nan 8.210 nan 0.000 0.420 40 S N 5.784 121.504 115.700 0.032 0.000 2.568 40 S HA 0.966 5.442 4.470 0.009 0.000 0.302 40 S C -0.742 173.874 174.600 0.026 0.000 1.082 40 S CA -0.523 57.698 58.200 0.034 0.000 1.009 40 S CB 2.008 65.219 63.200 0.017 0.000 1.069 40 S HN 0.976 nan 8.310 nan 0.000 0.500 41 A N 1.155 123.999 122.820 0.040 0.000 2.488 41 A HA 0.679 5.005 4.320 0.009 0.000 0.298 41 A C -1.066 176.552 177.584 0.057 0.000 1.044 41 A CA -0.866 51.149 52.037 -0.037 0.000 0.693 41 A CB 0.083 19.092 19.000 0.016 0.000 1.272 41 A HN 1.429 nan 8.150 nan 0.000 0.402 42 Y N 0.532 120.862 120.300 0.051 0.000 3.305 42 Y HA -0.262 4.293 4.550 0.009 0.000 0.212 42 Y C 0.638 176.558 175.900 0.033 0.000 1.248 42 Y CA 1.566 59.691 58.100 0.040 0.000 1.359 42 Y CB -2.062 36.419 38.460 0.035 0.000 1.407 42 Y HN 1.079 nan 8.280 nan 0.000 0.572 43 D N -2.546 117.917 120.400 0.106 0.000 3.059 43 D HA -0.155 4.491 4.640 0.009 0.000 0.220 43 D C -0.262 176.081 176.300 0.071 0.000 1.169 43 D CA 1.472 55.516 54.000 0.074 0.000 0.902 43 D CB -0.718 40.124 40.800 0.069 0.000 1.116 43 D HN 0.546 nan 8.370 nan 0.000 0.417 44 V N -1.897 118.070 119.914 0.089 0.000 2.735 44 V HA 0.675 4.801 4.120 0.009 0.000 0.310 44 V C 0.503 176.639 176.094 0.070 0.000 1.061 44 V CA -1.310 61.034 62.300 0.073 0.000 0.913 44 V CB 2.005 33.876 31.823 0.080 0.000 1.005 44 V HN 0.185 nan 8.190 nan 0.000 0.428 45 I N 2.570 123.171 120.570 0.051 0.000 2.696 45 I HA 0.411 4.586 4.170 0.009 0.000 0.284 45 I C 0.060 176.215 176.117 0.063 0.000 1.129 45 I CA -0.070 61.258 61.300 0.047 0.000 1.410 45 I CB 1.014 39.031 38.000 0.028 0.000 1.399 45 I HN 0.657 nan 8.210 nan 0.000 0.579 46 M N 3.715 123.356 119.600 0.068 0.000 2.226 46 M HA 0.110 4.595 4.480 0.009 0.000 0.324 46 M C 1.159 177.494 176.300 0.058 0.000 1.112 46 M CA 0.027 55.374 55.300 0.080 0.000 1.176 46 M CB 0.191 32.840 32.600 0.082 0.000 1.430 46 M HN 0.717 nan 8.290 nan 0.000 0.462 47 E N 1.889 122.126 120.200 0.062 0.000 2.047 47 E HA -0.111 4.245 4.350 0.009 0.000 0.191 47 E C 0.280 176.900 176.600 0.034 0.000 0.987 47 E CA 1.267 57.695 56.400 0.047 0.000 0.799 47 E CB 0.248 29.979 29.700 0.052 0.000 0.752 47 E HN 0.755 nan 8.360 nan 0.000 0.449 48 N N -0.677 118.041 118.700 0.029 0.000 2.530 48 N HA 0.232 4.977 4.740 0.009 0.000 0.283 48 N C -0.629 174.890 175.510 0.015 0.000 1.238 48 N CA -0.194 52.866 53.050 0.017 0.000 0.971 48 N CB 1.013 39.503 38.487 0.006 0.000 1.195 48 N HN 0.042 nan 8.380 nan 0.000 0.583 49 S N -1.461 114.244 115.700 0.008 0.000 2.715 49 S HA 0.615 5.091 4.470 0.009 0.000 0.307 49 S C -0.466 174.135 174.600 0.002 0.000 1.119 49 S CA -0.988 57.214 58.200 0.003 0.000 0.937 49 S CB 0.846 64.045 63.200 -0.003 0.000 1.150 49 S HN 0.448 nan 8.310 nan 0.000 0.521 50 I N 1.957 122.523 120.570 -0.008 0.000 2.306 50 I HA 0.389 4.565 4.170 0.009 0.000 0.288 50 I C -2.646 173.452 176.117 -0.033 0.000 1.036 50 I CA -2.572 58.726 61.300 -0.002 0.000 1.221 50 I CB 0.280 38.296 38.000 0.027 0.000 1.385 50 I HN 0.390 nan 8.210 nan 0.000 0.472 51 P HA 0.070 nan 4.420 nan 0.000 0.261 51 P C 0.219 177.501 177.300 -0.029 0.000 1.183 51 P CA 0.581 63.681 63.100 -0.001 0.000 0.761 51 P CB 0.415 32.133 31.700 0.030 0.000 0.785 52 E N 0.767 120.945 120.200 -0.037 0.000 3.916 52 E HA -0.306 4.050 4.350 0.009 0.000 0.331 52 E C 1.203 177.645 176.600 -0.263 0.000 0.729 52 E CA 1.555 57.901 56.400 -0.090 0.000 1.222 52 E CB -1.719 27.979 29.700 -0.004 0.000 1.633 52 E HN 0.564 nan 8.360 nan 0.000 0.437 53 K N 0.454 120.691 120.400 -0.270 0.000 2.059 53 K HA -0.219 4.107 4.320 0.009 0.000 0.212 53 K C 2.090 178.469 176.600 -0.369 0.000 1.050 53 K CA 2.132 58.155 56.287 -0.440 0.000 0.927 53 K CB -0.615 31.581 32.500 -0.506 0.000 0.714 53 K HN 0.315 nan 8.250 nan 0.000 0.447 54 G N 0.772 109.438 108.800 -0.224 0.000 2.443 54 G HA2 -0.149 3.816 3.960 0.009 0.000 0.219 54 G HA3 -0.149 3.816 3.960 0.009 0.000 0.219 54 G C 1.473 176.313 174.900 -0.100 0.000 1.131 54 G CA 0.707 45.724 45.100 -0.138 0.000 0.775 54 G HN 0.297 nan 8.290 nan 0.000 0.547 55 I N 0.147 120.650 120.570 -0.112 0.000 2.202 55 I HA -0.088 4.088 4.170 0.009 0.000 0.242 55 I C 2.655 178.656 176.117 -0.193 0.000 1.091 55 I CA 0.602 61.858 61.300 -0.074 0.000 1.368 55 I CB -0.211 37.803 38.000 0.024 0.000 1.058 55 I HN 0.108 nan 8.210 nan 0.000 0.410 56 L N 0.261 121.239 121.223 -0.408 0.000 2.042 56 L HA -0.234 4.112 4.340 0.009 0.000 0.210 56 L C 2.457 179.198 176.870 -0.215 0.000 1.076 56 L CA 1.439 55.964 54.840 -0.526 0.000 0.749 56 L CB -0.503 41.193 42.059 -0.605 0.000 0.893 56 L HN 0.263 nan 8.230 nan 0.000 0.432 57 L N -1.427 119.699 121.223 -0.162 0.000 2.240 57 L HA -0.113 4.232 4.340 0.009 0.000 0.211 57 L C 2.543 179.444 176.870 0.052 0.000 1.106 57 L CA 0.962 55.779 54.840 -0.038 0.000 0.793 57 L CB -0.914 41.083 42.059 -0.104 0.000 0.927 57 L HN 0.272 nan 8.230 nan 0.000 0.446 58 T N 0.050 114.625 114.554 0.035 0.000 2.674 58 T HA -0.178 4.178 4.350 0.009 0.000 0.265 58 T C 1.934 176.729 174.700 0.159 0.000 1.039 58 T CA 1.322 63.487 62.100 0.110 0.000 1.150 58 T CB -0.066 68.855 68.868 0.089 0.000 0.864 58 T HN 0.280 nan 8.240 nan 0.000 0.427 59 K N 0.479 120.954 120.400 0.125 0.000 2.097 59 K HA -0.024 4.301 4.320 0.009 0.000 0.206 59 K C 2.193 178.991 176.600 0.330 0.000 1.049 59 K CA 0.814 57.233 56.287 0.220 0.000 0.933 59 K CB -0.348 32.254 32.500 0.169 0.000 0.717 59 K HN 0.125 nan 8.250 nan 0.000 0.442 60 L N 1.001 122.408 121.223 0.307 0.000 2.046 60 L HA -0.151 4.194 4.340 0.009 0.000 0.208 60 L C 2.375 179.430 176.870 0.309 0.000 1.077 60 L CA 1.708 56.714 54.840 0.278 0.000 0.747 60 L CB -0.807 41.424 42.059 0.287 0.000 0.896 60 L HN 0.037 nan 8.230 nan 0.000 0.432 61 S N -0.803 115.081 115.700 0.307 0.000 2.359 61 S HA -0.228 4.248 4.470 0.009 0.000 0.224 61 S C 1.886 176.656 174.600 0.284 0.000 1.035 61 S CA 1.606 59.966 58.200 0.266 0.000 1.018 61 S CB -0.303 63.020 63.200 0.205 0.000 0.876 61 S HN 0.619 nan 8.310 nan 0.000 0.448 62 E N -0.296 120.130 120.200 0.377 0.000 2.085 62 E HA -0.173 4.183 4.350 0.009 0.000 0.194 62 E C 1.787 178.583 176.600 0.326 0.000 0.994 62 E CA 1.461 58.113 56.400 0.419 0.000 0.801 62 E CB -0.343 29.534 29.700 0.295 0.000 0.743 62 E HN 0.705 nan 8.360 nan 0.000 0.453 63 F N 0.139 120.152 119.950 0.105 0.000 2.095 63 F HA -0.235 4.297 4.527 0.009 0.000 0.298 63 F C 1.704 177.491 175.800 -0.021 0.000 1.104 63 F CA 1.704 59.674 58.000 -0.050 0.000 1.232 63 F CB -0.381 38.452 39.000 -0.279 0.000 0.987 63 F HN 0.036 nan 8.300 nan 0.000 0.475 64 W N -0.889 120.473 121.300 0.103 0.000 2.388 64 W HA -0.135 4.532 4.660 0.010 0.000 0.294 64 W C 2.248 178.760 176.519 -0.011 0.000 1.212 64 W CA 0.437 57.764 57.345 -0.030 0.000 1.271 64 W CB -0.726 28.742 29.460 0.013 0.000 1.126 64 W HN -0.025 nan 8.180 nan 0.000 0.535 65 F N 0.969 121.078 119.950 0.265 0.000 2.126 65 F HA -0.228 4.304 4.527 0.008 0.000 0.299 65 F C 2.432 178.269 175.800 0.062 0.000 1.096 65 F CA 1.781 59.873 58.000 0.154 0.000 1.255 65 F CB -1.077 38.004 39.000 0.136 0.000 0.997 65 F HN -0.184 nan 8.300 nan 0.000 0.479 66 K N -0.539 119.977 120.400 0.193 0.000 2.025 66 K HA -0.213 4.112 4.320 0.009 0.000 0.207 66 K C 2.282 178.846 176.600 -0.059 0.000 1.049 66 K CA 1.305 57.608 56.287 0.028 0.000 0.933 66 K CB -0.603 31.877 32.500 -0.035 0.000 0.714 66 K HN 0.189 nan 8.250 nan 0.000 0.438 67 F N 1.494 121.237 119.950 -0.346 0.000 2.154 67 F HA -0.155 4.377 4.527 0.009 0.000 0.301 67 F C 1.379 177.098 175.800 -0.134 0.000 1.087 67 F CA 1.421 59.199 58.000 -0.370 0.000 1.274 67 F CB 0.133 38.800 39.000 -0.555 0.000 1.009 67 F HN -0.003 nan 8.300 nan 0.000 0.485 68 L N -0.259 121.004 121.223 0.068 0.000 2.667 68 L HA 0.073 4.418 4.340 0.009 0.000 0.232 68 L C 2.146 179.017 176.870 0.003 0.000 1.138 68 L CA 0.534 55.389 54.840 0.025 0.000 0.921 68 L CB -0.468 41.679 42.059 0.147 0.000 1.180 68 L HN 0.150 nan 8.230 nan 0.000 0.487 69 S N -0.754 114.941 115.700 -0.008 0.000 2.419 69 S HA -0.117 4.358 4.470 0.009 0.000 0.233 69 S C 1.445 176.026 174.600 -0.032 0.000 1.016 69 S CA 0.992 59.194 58.200 0.004 0.000 0.974 69 S CB -0.230 62.968 63.200 -0.003 0.000 0.786 69 S HN 0.464 nan 8.310 nan 0.000 0.492 70 N N 1.285 119.941 118.700 -0.073 0.000 2.280 70 N HA 0.153 4.899 4.740 0.009 0.000 0.192 70 N C 0.306 175.772 175.510 -0.073 0.000 1.109 70 N CA 0.419 53.423 53.050 -0.076 0.000 0.855 70 N CB 0.197 38.626 38.487 -0.097 0.000 0.974 70 N HN 0.560 nan 8.380 nan 0.000 0.482 71 D N -0.338 120.022 120.400 -0.065 0.000 2.431 71 D HA 0.083 4.729 4.640 0.009 0.000 0.227 71 D C 0.115 176.393 176.300 -0.038 0.000 1.030 71 D CA 0.388 54.355 54.000 -0.057 0.000 0.897 71 D CB 1.671 42.436 40.800 -0.057 0.000 1.058 71 D HN -0.116 nan 8.370 nan 0.000 0.500 72 V N 0.582 120.489 119.914 -0.012 0.000 3.000 72 V HA 0.240 4.365 4.120 0.009 0.000 0.300 72 V C -1.252 174.857 176.094 0.026 0.000 1.251 72 V CA -0.941 61.363 62.300 0.007 0.000 0.972 72 V CB 3.022 34.870 31.823 0.041 0.000 1.065 72 V HN -0.087 nan 8.190 nan 0.000 0.431 73 R N 3.643 124.146 120.500 0.004 0.000 2.641 73 R HA 0.484 4.829 4.340 0.009 0.000 0.269 73 R C -0.220 176.096 176.300 0.026 0.000 1.074 73 R CA 0.236 56.334 56.100 -0.003 0.000 1.133 73 R CB 0.759 31.032 30.300 -0.045 0.000 1.029 73 R HN 0.974 nan 8.270 nan 0.000 0.488 74 N N -0.501 118.208 118.700 0.015 0.000 2.629 74 N HA 0.094 4.839 4.740 0.009 0.000 0.279 74 N C -0.265 175.274 175.510 0.048 0.000 1.344 74 N CA -0.738 52.319 53.050 0.012 0.000 0.789 74 N CB 0.779 39.219 38.487 -0.079 0.000 1.508 74 N HN 0.742 nan 8.380 nan 0.000 0.516 75 H N -1.223 117.776 119.070 -0.119 0.000 2.539 75 H HA 0.361 4.923 4.556 0.009 0.000 0.267 75 H C -0.213 175.064 175.328 -0.084 0.000 0.982 75 H CA -0.733 55.338 56.048 0.039 0.000 1.146 75 H CB 0.042 29.860 29.762 0.094 0.000 1.382 75 H HN 0.118 nan 8.280 nan 0.000 0.577 76 L N 2.538 123.628 121.223 -0.222 0.000 2.455 76 L HA 0.057 4.403 4.340 0.009 0.000 0.272 76 L C -0.030 176.684 176.870 -0.260 0.000 1.174 76 L CA -0.512 54.091 54.840 -0.394 0.000 0.869 76 L CB 1.273 43.078 42.059 -0.423 0.000 1.130 76 L HN 0.143 nan 8.230 nan 0.000 0.474 77 V N 2.935 122.581 119.914 -0.447 0.000 2.555 77 V HA 0.003 4.128 4.120 0.009 0.000 0.286 77 V C 0.253 176.169 176.094 -0.295 0.000 1.044 77 V CA -0.458 61.566 62.300 -0.459 0.000 1.026 77 V CB 0.985 32.433 31.823 -0.624 0.000 0.981 77 V HN 0.617 nan 8.190 nan 0.000 0.480 78 D N 4.757 125.063 120.400 -0.157 0.000 2.371 78 D HA 0.184 4.829 4.640 0.009 0.000 0.256 78 D C -0.101 176.068 176.300 -0.218 0.000 1.193 78 D CA -0.069 53.852 54.000 -0.131 0.000 0.881 78 D CB 1.138 41.919 40.800 -0.033 0.000 1.143 78 D HN 0.192 nan 8.370 nan 0.000 0.473 79 I N 2.221 122.645 120.570 -0.243 0.000 2.312 79 I HA 0.164 4.339 4.170 0.009 0.000 0.291 79 I C 1.103 177.204 176.117 -0.026 0.000 1.031 79 I CA -0.883 60.252 61.300 -0.276 0.000 1.293 79 I CB 0.208 38.052 38.000 -0.261 0.000 1.403 79 I HN 0.240 nan 8.210 nan 0.000 0.484 80 A N 9.654 132.552 122.820 0.130 0.000 2.547 80 A HA 0.296 4.622 4.320 0.009 0.000 0.233 80 A C -2.195 175.442 177.584 0.089 0.000 1.067 80 A CA -0.513 51.601 52.037 0.127 0.000 0.763 80 A CB -0.789 18.313 19.000 0.171 0.000 1.007 80 A HN 0.505 nan 8.150 nan 0.000 0.506 81 P HA 0.342 nan 4.420 nan 0.000 0.271 81 P C 0.943 178.275 177.300 0.054 0.000 1.216 81 P CA 1.353 64.481 63.100 0.047 0.000 0.776 81 P CB 0.776 32.497 31.700 0.034 0.000 0.881 82 G N 0.527 109.358 108.800 0.051 0.000 2.189 82 G HA2 -0.220 3.745 3.960 0.009 0.000 0.267 82 G HA3 -0.220 3.745 3.960 0.009 0.000 0.267 82 G C 0.195 175.136 174.900 0.069 0.000 0.975 82 G CA 0.192 45.322 45.100 0.051 0.000 0.644 82 G HN 0.511 nan 8.290 nan 0.000 0.537 83 K N 0.314 120.772 120.400 0.097 0.000 2.258 83 K HA 0.794 5.119 4.320 0.009 0.000 0.236 83 K C 0.518 177.209 176.600 0.152 0.000 1.008 83 K CA 0.226 56.599 56.287 0.144 0.000 0.869 83 K CB 1.650 34.285 32.500 0.224 0.000 1.171 83 K HN 0.504 nan 8.250 nan 0.000 0.447 84 T N -3.421 111.251 114.554 0.196 0.000 2.888 84 T HA 0.365 4.721 4.350 0.009 0.000 0.288 84 T C 1.355 176.150 174.700 0.158 0.000 1.063 84 T CA -0.846 61.354 62.100 0.167 0.000 1.010 84 T CB 0.841 69.857 68.868 0.247 0.000 1.214 84 T HN 0.519 nan 8.240 nan 0.000 0.533 85 I N -0.249 120.305 120.570 -0.027 0.000 2.315 85 I HA -0.113 4.062 4.170 0.009 0.000 0.251 85 I C 1.642 177.683 176.117 -0.126 0.000 1.125 85 I CA 1.654 62.842 61.300 -0.186 0.000 1.392 85 I CB -0.205 37.563 38.000 -0.386 0.000 1.065 85 I HN 0.673 nan 8.210 nan 0.000 0.424 86 F N 0.943 120.952 119.950 0.099 0.000 2.269 86 F HA -0.223 4.310 4.527 0.010 0.000 0.301 86 F C 2.192 178.041 175.800 0.082 0.000 1.082 86 F CA 1.213 59.258 58.000 0.076 0.000 1.360 86 F CB -0.642 38.388 39.000 0.049 0.000 1.041 86 F HN 0.171 nan 8.300 nan 0.000 0.512 87 D N -1.150 119.406 120.400 0.260 0.000 2.264 87 D HA -0.169 4.477 4.640 0.009 0.000 0.208 87 D C 1.187 177.456 176.300 -0.051 0.000 0.966 87 D CA 1.220 55.279 54.000 0.099 0.000 0.864 87 D CB -0.206 40.631 40.800 0.061 0.000 0.933 87 D HN 0.360 nan 8.370 nan 0.000 0.499 88 Y N 0.122 120.407 120.300 -0.024 0.000 2.485 88 Y HA 0.299 4.855 4.550 0.009 0.000 0.260 88 Y C 0.792 176.655 175.900 -0.062 0.000 1.173 88 Y CA -0.040 58.028 58.100 -0.054 0.000 1.252 88 Y CB 0.330 38.736 38.460 -0.089 0.000 1.123 88 Y HN -0.206 nan 8.280 nan 0.000 0.524 89 L N 0.324 121.592 121.223 0.074 0.000 2.319 89 L HA 0.519 4.865 4.340 0.009 0.000 0.267 89 L C -2.248 174.637 176.870 0.026 0.000 1.011 89 L CA -2.441 52.415 54.840 0.027 0.000 0.818 89 L CB 1.330 43.389 42.059 -0.000 0.000 1.316 89 L HN -0.192 nan 8.230 nan 0.000 0.432 90 P HA -0.051 nan 4.420 nan 0.000 0.264 90 P C 0.189 177.499 177.300 0.017 0.000 1.179 90 P CA 0.119 63.214 63.100 -0.009 0.000 0.763 90 P CB 0.655 32.331 31.700 -0.041 0.000 0.806 91 A N 4.129 126.957 122.820 0.014 0.000 1.948 91 A HA -0.251 4.074 4.320 0.009 0.000 0.220 91 A C 1.909 179.515 177.584 0.036 0.000 1.177 91 A CA 1.554 53.608 52.037 0.029 0.000 0.636 91 A CB -0.854 18.154 19.000 0.013 0.000 0.815 91 A HN 0.550 nan 8.150 nan 0.000 0.449 92 K N -0.476 119.929 120.400 0.008 0.000 2.152 92 K HA -0.076 4.249 4.320 0.009 0.000 0.206 92 K C 1.594 178.225 176.600 0.051 0.000 1.048 92 K CA 1.266 57.558 56.287 0.009 0.000 0.933 92 K CB -0.382 32.073 32.500 -0.075 0.000 0.721 92 K HN 0.531 nan 8.250 nan 0.000 0.447 93 L N 0.613 121.854 121.223 0.030 0.000 2.456 93 L HA -0.090 4.255 4.340 0.009 0.000 0.224 93 L C 1.880 178.901 176.870 0.252 0.000 1.148 93 L CA 0.557 55.477 54.840 0.133 0.000 0.825 93 L CB -0.140 41.984 42.059 0.109 0.000 0.937 93 L HN 0.057 nan 8.230 nan 0.000 0.450 94 S N -1.031 114.754 115.700 0.143 0.000 2.496 94 S HA -0.011 4.465 4.470 0.009 0.000 0.224 94 S C 0.585 175.147 174.600 -0.064 0.000 0.996 94 S CA 0.135 58.300 58.200 -0.059 0.000 0.927 94 S CB -0.125 63.056 63.200 -0.031 0.000 0.774 94 S HN 0.429 nan 8.310 nan 0.000 0.524 95 E N 1.771 122.008 120.200 0.062 0.000 2.413 95 E HA 0.019 4.374 4.350 0.009 0.000 0.263 95 E C -1.772 174.821 176.600 -0.012 0.000 1.015 95 E CA -1.460 54.969 56.400 0.049 0.000 0.916 95 E CB 0.308 30.091 29.700 0.137 0.000 0.947 95 E HN 0.011 nan 8.360 nan 0.000 0.440 96 P HA -0.277 nan 4.420 nan 0.000 0.216 96 P C 1.144 178.358 177.300 -0.142 0.000 1.154 96 P CA 1.501 64.539 63.100 -0.103 0.000 0.865 96 P CB 0.184 31.830 31.700 -0.090 0.000 0.789 97 K N -1.524 118.726 120.400 -0.249 0.000 2.113 97 K HA -0.213 4.113 4.320 0.009 0.000 0.208 97 K C 1.616 177.925 176.600 -0.485 0.000 1.047 97 K CA 1.669 57.688 56.287 -0.447 0.000 0.928 97 K CB -0.338 31.719 32.500 -0.738 0.000 0.716 97 K HN 0.158 nan 8.250 nan 0.000 0.446 98 Y N -0.106 120.192 120.300 -0.004 0.000 2.441 98 Y HA 0.114 4.670 4.550 0.009 0.000 0.288 98 Y C 2.131 178.064 175.900 0.054 0.000 1.118 98 Y CA 0.540 58.651 58.100 0.019 0.000 1.215 98 Y CB -0.213 38.258 38.460 0.018 0.000 1.118 98 Y HN -0.043 nan 8.280 nan 0.000 0.547 99 K N 0.750 121.220 120.400 0.117 0.000 2.103 99 K HA -0.178 4.147 4.320 0.009 0.000 0.207 99 K C 1.911 178.543 176.600 0.053 0.000 1.048 99 K CA 1.989 58.271 56.287 -0.008 0.000 0.930 99 K CB -0.257 32.024 32.500 -0.365 0.000 0.716 99 K HN 0.459 nan 8.250 nan 0.000 0.444 100 T N -1.203 113.359 114.554 0.013 0.000 2.833 100 T HA -0.152 4.204 4.350 0.009 0.000 0.269 100 T C 1.716 176.459 174.700 0.072 0.000 1.054 100 T CA 1.186 63.302 62.100 0.026 0.000 1.135 100 T CB -0.190 68.672 68.868 -0.010 0.000 0.869 100 T HN 0.389 nan 8.240 nan 0.000 0.466 101 Q N 0.153 120.010 119.800 0.095 0.000 2.432 101 Q HA 0.314 4.659 4.340 0.009 0.000 0.205 101 Q C 1.902 177.986 176.000 0.139 0.000 0.945 101 Q CA 0.559 56.427 55.803 0.108 0.000 0.924 101 Q CB 0.013 28.821 28.738 0.117 0.000 1.016 101 Q HN 0.529 nan 8.270 nan 0.000 0.503 102 L N 0.036 121.379 121.223 0.200 0.000 2.653 102 L HA 0.120 4.465 4.340 0.009 0.000 0.230 102 L C 0.695 177.718 176.870 0.254 0.000 1.055 102 L CA -0.173 54.796 54.840 0.215 0.000 0.880 102 L CB 0.318 42.531 42.059 0.256 0.000 1.195 102 L HN 0.164 nan 8.230 nan 0.000 0.492 103 E N 0.713 121.144 120.200 0.385 0.000 2.414 103 E HA -0.095 4.261 4.350 0.009 0.000 0.263 103 E C -0.514 176.209 176.600 0.204 0.000 1.000 103 E CA 0.131 56.761 56.400 0.385 0.000 0.914 103 E CB 0.539 30.440 29.700 0.336 0.000 0.948 103 E HN 0.148 nan 8.360 nan 0.000 0.444 104 D N 1.700 122.203 120.400 0.171 0.000 2.946 104 D HA -0.236 4.410 4.640 0.009 0.000 0.202 104 D C 0.774 177.134 176.300 0.100 0.000 1.068 104 D CA 1.902 55.979 54.000 0.129 0.000 1.011 104 D CB -0.805 40.079 40.800 0.141 0.000 1.105 104 D HN 0.863 nan 8.370 nan 0.000 0.425 105 R N -0.694 119.860 120.500 0.090 0.000 2.572 105 R HA 0.425 4.771 4.340 0.009 0.000 0.370 105 R C -0.244 176.100 176.300 0.074 0.000 1.005 105 R CA -0.337 55.806 56.100 0.071 0.000 1.146 105 R CB 0.763 31.101 30.300 0.062 0.000 1.390 105 R HN -0.050 nan 8.270 nan 0.000 0.553 106 S N 1.277 117.007 115.700 0.050 0.000 2.500 106 S HA 0.559 5.034 4.470 0.009 0.000 0.301 106 S C -0.811 173.783 174.600 -0.009 0.000 1.092 106 S CA -0.701 57.516 58.200 0.029 0.000 1.030 106 S CB 1.999 65.178 63.200 -0.035 0.000 1.031 106 S HN 0.154 nan 8.310 nan 0.000 0.483 107 L N 2.736 123.967 121.223 0.014 0.000 2.362 107 L HA 0.532 4.878 4.340 0.009 0.000 0.275 107 L C -1.056 175.699 176.870 -0.193 0.000 0.998 107 L CA -0.910 53.880 54.840 -0.084 0.000 0.820 107 L CB 1.590 43.624 42.059 -0.041 0.000 1.270 107 L HN 0.434 nan 8.230 nan 0.000 0.415 108 L N 5.101 126.154 121.223 -0.283 0.000 2.281 108 L HA 0.525 4.871 4.340 0.009 0.000 0.285 108 L C -0.254 176.313 176.870 -0.506 0.000 1.074 108 L CA -0.028 54.604 54.840 -0.347 0.000 0.817 108 L CB 1.311 43.155 42.059 -0.359 0.000 1.168 108 L HN 0.403 nan 8.230 nan 0.000 0.434 109 V N 1.653 121.219 119.914 -0.580 0.000 2.823 109 V HA 0.571 4.697 4.120 0.009 0.000 0.312 109 V C -0.316 175.456 176.094 -0.536 0.000 1.072 109 V CA -0.828 61.010 62.300 -0.771 0.000 0.937 109 V CB 1.706 32.698 31.823 -1.386 0.000 1.013 109 V HN 0.654 nan 8.190 nan 0.000 0.430 110 H N 2.008 120.893 119.070 -0.310 0.000 2.683 110 H HA 0.355 4.916 4.556 0.009 0.000 0.339 110 H C -0.118 175.055 175.328 -0.258 0.000 1.081 110 H CA -0.120 55.768 56.048 -0.266 0.000 1.432 110 H CB 1.200 30.779 29.762 -0.304 0.000 1.462 110 H HN 0.640 nan 8.280 nan 0.000 0.557 111 K N 3.551 123.885 120.400 -0.110 0.000 2.379 111 K HA 0.123 4.449 4.320 0.009 0.000 0.284 111 K C 0.119 176.582 176.600 -0.229 0.000 1.044 111 K CA -0.009 56.238 56.287 -0.066 0.000 0.974 111 K CB 0.554 33.043 32.500 -0.018 0.000 0.962 111 K HN 0.517 nan 8.250 nan 0.000 0.474 112 H N 1.186 120.322 119.070 0.109 0.000 2.812 112 H HA 0.197 4.757 4.556 0.008 0.000 0.355 112 H C -0.583 174.789 175.328 0.075 0.000 1.207 112 H CA -0.918 55.179 56.048 0.081 0.000 1.217 112 H CB 1.654 31.465 29.762 0.082 0.000 1.874 112 H HN 0.382 nan 8.280 nan 0.000 0.581 113 K N 1.627 122.154 120.400 0.212 0.000 2.379 113 K HA 0.080 4.406 4.320 0.009 0.000 0.284 113 K C -0.244 176.436 176.600 0.132 0.000 1.044 113 K CA -0.457 55.910 56.287 0.132 0.000 0.974 113 K CB 0.260 32.817 32.500 0.095 0.000 0.962 113 K HN 0.249 nan 8.250 nan 0.000 0.474 114 L N 5.638 126.931 121.223 0.116 0.000 2.514 114 L HA 0.070 4.416 4.340 0.009 0.000 0.280 114 L C -0.405 176.526 176.870 0.101 0.000 1.223 114 L CA 0.942 55.850 54.840 0.114 0.000 0.864 114 L CB 0.338 42.456 42.059 0.097 0.000 1.118 114 L HN 0.586 nan 8.230 nan 0.000 0.494 115 I N 7.131 127.771 120.570 0.116 0.000 2.371 115 I HA 0.257 4.433 4.170 0.009 0.000 0.282 115 I C -1.808 174.380 176.117 0.119 0.000 1.031 115 I CA -1.588 59.779 61.300 0.112 0.000 1.180 115 I CB 1.157 39.233 38.000 0.128 0.000 1.336 115 I HN 0.528 nan 8.210 nan 0.000 0.467 116 P HA 0.215 nan 4.420 nan 0.000 0.231 116 P C -0.726 176.633 177.300 0.098 0.000 1.756 116 P CA 0.367 63.521 63.100 0.089 0.000 0.990 116 P CB -0.090 31.652 31.700 0.070 0.000 1.973 117 L N 0.115 121.414 121.223 0.126 0.000 2.409 117 L HA 0.392 4.737 4.340 0.009 0.000 0.262 117 L C 0.354 177.313 176.870 0.149 0.000 0.992 117 L CA -0.892 54.035 54.840 0.144 0.000 0.817 117 L CB 2.946 45.127 42.059 0.203 0.000 1.350 117 L HN -0.077 nan 8.230 nan 0.000 0.411 118 E N 1.685 121.959 120.200 0.122 0.000 2.052 118 E HA 0.209 4.565 4.350 0.009 0.000 0.283 118 E C -0.897 175.797 176.600 0.157 0.000 1.071 118 E CA -0.391 56.075 56.400 0.110 0.000 0.851 118 E CB 1.497 31.234 29.700 0.061 0.000 1.066 118 E HN 0.206 nan 8.360 nan 0.000 0.396 119 V N 6.478 126.537 119.914 0.243 0.000 2.276 119 V HA 0.156 4.281 4.120 0.009 0.000 0.249 119 V C 0.219 176.481 176.094 0.280 0.000 1.160 119 V CA -0.067 62.481 62.300 0.414 0.000 1.042 119 V CB -0.653 31.540 31.823 0.617 0.000 1.224 119 V HN 0.581 nan 8.190 nan 0.000 0.496 120 I N 4.134 124.774 120.570 0.116 0.000 2.396 120 I HA 0.400 4.575 4.170 0.009 0.000 0.292 120 I C -0.213 175.880 176.117 -0.041 0.000 0.999 120 I CA -0.326 60.953 61.300 -0.035 0.000 1.310 120 I CB 1.744 39.686 38.000 -0.097 0.000 1.404 120 I HN 0.212 nan 8.210 nan 0.000 0.496 121 V N 6.897 126.731 119.914 -0.134 0.000 2.540 121 V HA 0.488 4.614 4.120 0.009 0.000 0.302 121 V C -0.243 175.574 176.094 -0.461 0.000 1.035 121 V CA -0.768 61.387 62.300 -0.241 0.000 0.873 121 V CB 1.911 33.618 31.823 -0.193 0.000 0.992 121 V HN 0.659 nan 8.190 nan 0.000 0.428 122 R N 2.721 122.986 120.500 -0.392 0.000 2.393 122 R HA 0.524 4.869 4.340 0.009 0.000 0.315 122 R C 0.960 177.174 176.300 -0.143 0.000 0.952 122 R CA -0.379 55.587 56.100 -0.223 0.000 0.842 122 R CB 1.872 32.173 30.300 0.002 0.000 1.163 122 R HN 0.891 nan 8.270 nan 0.000 0.450 123 G N 1.824 110.600 108.800 -0.039 0.000 2.744 123 G HA2 0.009 3.974 3.960 0.009 0.000 0.211 123 G HA3 0.009 3.974 3.960 0.009 0.000 0.211 123 G C -0.312 174.639 174.900 0.084 0.000 1.146 123 G CA 0.556 45.761 45.100 0.174 0.000 0.787 123 G HN 0.389 nan 8.290 nan 0.000 0.534 124 Y N -1.234 119.186 120.300 0.199 0.000 2.524 124 Y HA 0.494 5.050 4.550 0.009 0.000 0.347 124 Y C -0.425 175.449 175.900 -0.043 0.000 1.005 124 Y CA -1.598 56.521 58.100 0.033 0.000 1.025 124 Y CB 1.970 40.518 38.460 0.146 0.000 1.275 124 Y HN -0.098 nan 8.280 nan 0.000 0.460 125 I N 2.589 123.009 120.570 -0.251 0.000 2.322 125 I HA 0.401 4.577 4.170 0.009 0.000 0.292 125 I C -0.189 176.025 176.117 0.161 0.000 1.060 125 I CA 0.872 62.094 61.300 -0.130 0.000 1.309 125 I CB 0.036 37.789 38.000 -0.412 0.000 1.415 125 I HN 0.782 nan 8.210 nan 0.000 0.492 126 T N 3.538 118.274 114.554 0.303 0.000 2.648 126 T HA 0.624 4.979 4.350 0.009 0.000 0.304 126 T C 0.272 175.177 174.700 0.341 0.000 1.312 126 T CA 0.365 62.659 62.100 0.323 0.000 1.023 126 T CB 0.659 69.796 68.868 0.449 0.000 1.612 126 T HN 0.995 nan 8.240 nan 0.000 0.487 127 G N 1.522 110.503 108.800 0.302 0.000 2.614 127 G HA2 -0.333 3.632 3.960 0.009 0.000 0.303 127 G HA3 -0.333 3.632 3.960 0.009 0.000 0.303 127 G C 1.319 176.374 174.900 0.259 0.000 1.270 127 G CA 1.771 47.018 45.100 0.246 0.000 0.988 127 G HN 1.934 nan 8.290 nan 0.000 0.551 128 S N 0.228 116.048 115.700 0.199 0.000 2.481 128 S HA 0.311 4.786 4.470 0.009 0.000 0.231 128 S C 2.571 177.289 174.600 0.197 0.000 0.996 128 S CA 1.632 59.929 58.200 0.162 0.000 0.942 128 S CB -0.309 62.949 63.200 0.096 0.000 0.768 128 S HN 1.968 nan 8.310 nan 0.000 0.520 129 A N 2.009 124.997 122.820 0.280 0.000 1.873 129 A HA -0.024 4.301 4.320 0.009 0.000 0.215 129 A C 1.942 179.748 177.584 0.370 0.000 1.186 129 A CA 1.137 53.379 52.037 0.341 0.000 0.616 129 A CB -1.470 17.769 19.000 0.398 0.000 0.823 129 A HN 0.825 nan 8.150 nan 0.000 0.442 130 W N 0.961 122.377 121.300 0.194 0.000 2.358 130 W HA -0.172 4.493 4.660 0.009 0.000 0.303 130 W C 1.711 178.347 176.519 0.194 0.000 1.208 130 W CA 1.911 59.369 57.345 0.187 0.000 1.274 130 W CB -0.081 29.464 29.460 0.141 0.000 1.138 130 W HN 0.191 nan 8.180 nan 0.000 0.515 131 K N 0.651 121.120 120.400 0.114 0.000 2.032 131 K HA -0.243 4.082 4.320 0.009 0.000 0.209 131 K C 1.821 178.375 176.600 -0.077 0.000 1.048 131 K CA 1.911 58.183 56.287 -0.025 0.000 0.927 131 K CB -0.994 31.547 32.500 0.069 0.000 0.712 131 K HN 0.383 nan 8.250 nan 0.000 0.441 132 E N -0.151 120.053 120.200 0.007 0.000 2.051 132 E HA -0.227 4.129 4.350 0.009 0.000 0.192 132 E C 2.094 178.677 176.600 -0.029 0.000 0.991 132 E CA 1.052 57.452 56.400 -0.001 0.000 0.799 132 E CB -0.235 29.494 29.700 0.049 0.000 0.748 132 E HN 0.290 nan 8.360 nan 0.000 0.449 133 Y N 0.887 121.117 120.300 -0.117 0.000 2.165 133 Y HA -0.250 4.305 4.550 0.008 0.000 0.286 133 Y C 2.111 177.823 175.900 -0.314 0.000 1.155 133 Y CA 1.630 59.638 58.100 -0.152 0.000 1.164 133 Y CB -0.335 38.087 38.460 -0.065 0.000 0.978 133 Y HN -0.085 nan 8.280 nan 0.000 0.513 134 V N 0.661 120.264 119.914 -0.518 0.000 2.332 134 V HA -0.357 3.768 4.120 0.009 0.000 0.248 134 V C 2.253 178.134 176.094 -0.354 0.000 1.055 134 V CA 2.438 64.400 62.300 -0.565 0.000 1.038 134 V CB -0.562 30.886 31.823 -0.627 0.000 0.651 134 V HN 0.381 nan 8.190 nan 0.000 0.450 135 K N 0.056 120.301 120.400 -0.258 0.000 2.007 135 K HA -0.091 4.234 4.320 0.009 0.000 0.206 135 K C 1.876 178.369 176.600 -0.178 0.000 1.047 135 K CA 1.954 58.136 56.287 -0.175 0.000 0.937 135 K CB -0.249 32.181 32.500 -0.117 0.000 0.718 135 K HN 0.669 nan 8.250 nan 0.000 0.438 136 T N -4.352 110.090 114.554 -0.186 0.000 3.058 136 T HA 0.255 4.610 4.350 0.009 0.000 0.278 136 T C 1.053 175.642 174.700 -0.184 0.000 0.974 136 T CA 0.164 62.175 62.100 -0.148 0.000 0.893 136 T CB 1.114 69.933 68.868 -0.082 0.000 1.138 136 T HN 0.309 nan 8.240 nan 0.000 0.529 137 G N 2.027 110.620 108.800 -0.346 0.000 2.160 137 G HA2 -0.218 3.748 3.960 0.009 0.000 0.251 137 G HA3 -0.218 3.748 3.960 0.009 0.000 0.251 137 G C 0.166 175.060 174.900 -0.010 0.000 1.008 137 G CA 0.610 45.442 45.100 -0.446 0.000 0.724 137 G HN 1.264 nan 8.290 nan 0.000 0.514 138 T N -3.346 111.250 114.554 0.070 0.000 2.930 138 T HA 0.768 5.124 4.350 0.009 0.000 0.290 138 T C -0.655 174.183 174.700 0.229 0.000 1.052 138 T CA -0.592 61.601 62.100 0.156 0.000 1.017 138 T CB 3.158 72.069 68.868 0.070 0.000 1.137 138 T HN 0.871 nan 8.240 nan 0.000 0.511 139 V N 2.498 122.537 119.914 0.209 0.000 2.524 139 V HA 0.414 4.540 4.120 0.009 0.000 0.297 139 V C 0.171 176.403 176.094 0.230 0.000 1.035 139 V CA -0.701 61.742 62.300 0.238 0.000 0.867 139 V CB 0.501 32.466 31.823 0.236 0.000 1.004 139 V HN 1.165 nan 8.190 nan 0.000 0.426 140 H N 3.586 122.660 119.070 0.006 0.000 2.741 140 H HA -0.254 4.307 4.556 0.008 0.000 0.305 140 H C 1.541 176.851 175.328 -0.029 0.000 1.169 140 H CA 0.847 56.874 56.048 -0.034 0.000 1.144 140 H CB -0.688 29.019 29.762 -0.092 0.000 1.397 140 H HN 1.384 nan 8.280 nan 0.000 0.409 141 G N -0.340 108.504 108.800 0.073 0.000 2.184 141 G HA2 -0.342 3.624 3.960 0.009 0.000 0.264 141 G HA3 -0.342 3.624 3.960 0.009 0.000 0.264 141 G C 0.397 175.326 174.900 0.048 0.000 0.975 141 G CA 0.486 45.611 45.100 0.043 0.000 0.642 141 G HN 0.413 nan 8.290 nan 0.000 0.536 142 L N 0.834 122.092 121.223 0.059 0.000 2.349 142 L HA 0.369 4.715 4.340 0.009 0.000 0.275 142 L C 0.923 177.834 176.870 0.067 0.000 1.115 142 L CA -0.614 54.251 54.840 0.042 0.000 0.820 142 L CB 0.861 42.922 42.059 0.004 0.000 1.135 142 L HN 0.033 nan 8.230 nan 0.000 0.445 143 K N 3.547 123.982 120.400 0.059 0.000 2.412 143 K HA 0.160 4.485 4.320 0.009 0.000 0.281 143 K C -0.482 176.186 176.600 0.113 0.000 1.027 143 K CA -0.357 55.977 56.287 0.079 0.000 0.989 143 K CB 0.554 33.087 32.500 0.056 0.000 0.935 143 K HN 0.410 nan 8.250 nan 0.000 0.475 144 Q N 2.336 122.246 119.800 0.183 0.000 2.399 144 Q HA 0.413 4.758 4.340 0.009 0.000 0.276 144 Q C -2.273 173.880 176.000 0.256 0.000 1.098 144 Q CA -2.152 53.803 55.803 0.254 0.000 0.827 144 Q CB 1.222 30.206 28.738 0.410 0.000 1.386 144 Q HN 0.492 nan 8.270 nan 0.000 0.443 145 P HA 0.040 nan 4.420 nan 0.000 0.269 145 P C -0.563 176.905 177.300 0.280 0.000 1.209 145 P CA -0.128 63.089 63.100 0.195 0.000 0.776 145 P CB 0.813 32.601 31.700 0.147 0.000 0.876 146 Q N 0.360 120.285 119.800 0.209 0.000 2.368 146 Q HA 0.371 4.717 4.340 0.009 0.000 0.237 146 Q C 0.992 177.126 176.000 0.224 0.000 0.987 146 Q CA 0.572 56.505 55.803 0.217 0.000 0.896 146 Q CB 0.120 28.922 28.738 0.106 0.000 1.241 146 Q HN 0.832 nan 8.270 nan 0.000 0.485 147 G N 1.940 110.894 108.800 0.256 0.000 2.176 147 G HA2 -0.240 3.726 3.960 0.009 0.000 0.253 147 G HA3 -0.240 3.726 3.960 0.009 0.000 0.253 147 G C -0.082 174.947 174.900 0.215 0.000 0.979 147 G CA 0.089 45.309 45.100 0.200 0.000 0.641 147 G HN 0.518 nan 8.290 nan 0.000 0.530 148 L N 0.707 122.096 121.223 0.276 0.000 2.485 148 L HA 0.342 4.687 4.340 0.009 0.000 0.275 148 L C 0.706 177.743 176.870 0.279 0.000 1.207 148 L CA 0.048 54.965 54.840 0.129 0.000 0.855 148 L CB 0.459 42.407 42.059 -0.186 0.000 1.114 148 L HN -0.019 nan 8.230 nan 0.000 0.485 149 K N 2.401 122.850 120.400 0.081 0.000 2.166 149 K HA 0.285 4.611 4.320 0.009 0.000 0.245 149 K C -0.500 175.812 176.600 -0.480 0.000 0.967 149 K CA -0.863 55.413 56.287 -0.019 0.000 0.863 149 K CB 1.425 33.892 32.500 -0.056 0.000 1.107 149 K HN 0.475 nan 8.250 nan 0.000 0.436 150 E N 0.558 120.154 120.200 -1.007 0.000 2.465 150 E HA -0.067 4.288 4.350 0.009 0.000 0.260 150 E C -0.519 175.675 176.600 -0.677 0.000 0.980 150 E CA 0.701 56.208 56.400 -1.489 0.000 0.927 150 E CB 0.158 29.036 29.700 -1.371 0.000 0.934 150 E HN 0.614 nan 8.360 nan 0.000 0.459 151 S N 1.055 116.482 115.700 -0.456 0.000 2.857 151 S HA -0.276 4.199 4.470 0.009 0.000 0.268 151 S C 0.308 175.037 174.600 0.216 0.000 1.297 151 S CA 1.163 59.335 58.200 -0.046 0.000 1.280 151 S CB -1.282 61.720 63.200 -0.330 0.000 1.562 151 S HN 0.817 nan 8.310 nan 0.000 0.661 152 Q N 1.487 121.277 119.800 -0.017 0.000 2.395 152 Q HA 0.214 4.560 4.340 0.009 0.000 0.271 152 Q C 0.200 176.192 176.000 -0.013 0.000 1.026 152 Q CA 0.167 55.991 55.803 0.035 0.000 0.900 152 Q CB 0.441 29.114 28.738 -0.107 0.000 1.266 152 Q HN 0.498 nan 8.270 nan 0.000 0.430 153 E N 2.433 122.606 120.200 -0.045 0.000 2.344 153 E HA 0.049 4.404 4.350 0.009 0.000 0.270 153 E C -0.946 175.475 176.600 -0.298 0.000 1.021 153 E CA -0.353 55.783 56.400 -0.440 0.000 0.887 153 E CB 0.482 29.901 29.700 -0.468 0.000 0.997 153 E HN 0.377 nan 8.360 nan 0.000 0.429 154 F N 4.763 124.600 119.950 -0.187 0.000 2.496 154 F HA 0.086 4.619 4.527 0.010 0.000 0.344 154 F C -1.116 174.629 175.800 -0.092 0.000 1.155 154 F CA -1.661 56.276 58.000 -0.104 0.000 1.302 154 F CB -0.017 38.929 39.000 -0.089 0.000 1.159 154 F HN 0.561 nan 8.300 nan 0.000 0.595 155 P HA -0.153 nan 4.420 nan 0.000 0.215 155 P C -0.419 176.923 177.300 0.070 0.000 1.157 155 P CA 1.714 64.867 63.100 0.088 0.000 0.874 155 P CB 0.238 31.991 31.700 0.088 0.000 0.790 156 E N -2.067 118.181 120.200 0.080 0.000 2.340 156 E HA 0.366 4.722 4.350 0.009 0.000 0.273 156 E C -2.681 173.943 176.600 0.039 0.000 0.891 156 E CA -2.718 53.713 56.400 0.052 0.000 0.757 156 E CB 0.877 30.594 29.700 0.028 0.000 1.231 156 E HN -0.104 nan 8.360 nan 0.000 0.439 157 P HA 0.103 nan 4.420 nan 0.000 0.266 157 P C -0.397 176.838 177.300 -0.108 0.000 1.195 157 P CA 0.258 63.355 63.100 -0.006 0.000 0.768 157 P CB 0.214 31.986 31.700 0.120 0.000 0.838 158 I N -0.618 119.801 120.570 -0.252 0.000 2.509 158 I HA 0.516 4.691 4.170 0.009 0.000 0.293 158 I C -0.532 175.481 176.117 -0.173 0.000 1.020 158 I CA -1.379 59.771 61.300 -0.249 0.000 1.088 158 I CB 1.642 39.370 38.000 -0.454 0.000 1.267 158 I HN 0.062 nan 8.210 nan 0.000 0.430 159 F N 5.773 125.601 119.950 -0.202 0.000 2.502 159 F HA 0.443 4.973 4.527 0.006 0.000 0.371 159 F C 0.397 176.062 175.800 -0.226 0.000 1.083 159 F CA -0.035 57.869 58.000 -0.159 0.000 1.174 159 F CB 0.531 39.481 39.000 -0.083 0.000 1.096 159 F HN 0.657 nan 8.300 nan 0.000 0.545 160 T N 6.708 120.821 114.554 -0.735 0.000 3.141 160 T HA 0.448 4.803 4.350 0.009 0.000 0.377 160 T C -3.007 171.186 174.700 -0.846 0.000 1.258 160 T CA -1.977 59.524 62.100 -0.998 0.000 1.263 160 T CB 0.876 68.981 68.868 -1.273 0.000 1.066 160 T HN 0.357 nan 8.240 nan 0.000 0.546 161 P HA 0.401 nan 4.420 nan 0.000 0.274 161 P C -0.255 177.038 177.300 -0.012 0.000 1.246 161 P CA -0.153 62.720 63.100 -0.378 0.000 0.795 161 P CB 1.104 32.587 31.700 -0.362 0.000 1.006 162 S N -0.922 114.800 115.700 0.037 0.000 2.627 162 S HA 0.720 5.196 4.470 0.009 0.000 0.283 162 S C -0.591 174.035 174.600 0.044 0.000 1.127 162 S CA -0.600 57.633 58.200 0.055 0.000 0.863 162 S CB 1.134 64.372 63.200 0.065 0.000 1.121 162 S HN 0.578 nan 8.310 nan 0.000 0.479 163 T N -1.327 113.245 114.554 0.030 0.000 2.823 163 T HA 0.834 5.190 4.350 0.009 0.000 0.279 163 T C 0.187 174.902 174.700 0.025 0.000 0.998 163 T CA -0.449 61.672 62.100 0.034 0.000 0.994 163 T CB 1.022 69.906 68.868 0.027 0.000 0.960 163 T HN 1.115 nan 8.240 nan 0.000 0.448 172 E N 1.271 121.462 120.200 -0.016 0.000 2.176 172 E HA 0.403 4.759 4.350 0.009 0.000 0.267 172 E C -0.517 176.042 176.600 -0.068 0.000 0.893 172 E CA -1.072 55.303 56.400 -0.041 0.000 0.761 172 E CB 1.535 31.216 29.700 -0.031 0.000 1.133 172 E HN 0.138 nan 8.360 nan 0.000 0.409 173 N N 3.145 121.749 118.700 -0.160 0.000 2.475 173 N HA 0.205 4.950 4.740 0.009 0.000 0.267 173 N C -0.260 175.117 175.510 -0.222 0.000 1.169 173 N CA 0.161 53.003 53.050 -0.347 0.000 0.947 173 N CB 0.363 38.332 38.487 -0.863 0.000 1.061 173 N HN 0.455 nan 8.380 nan 0.000 0.466 174 I N -2.109 118.439 120.570 -0.036 0.000 3.002 174 I HA 0.601 4.777 4.170 0.009 0.000 0.310 174 I C 0.385 176.542 176.117 0.067 0.000 1.087 174 I CA -1.166 60.139 61.300 0.007 0.000 1.017 174 I CB 1.957 39.962 38.000 0.008 0.000 1.226 174 I HN 0.312 nan 8.210 nan 0.000 0.443 175 S N 1.755 117.471 115.700 0.026 0.000 2.617 175 S HA 0.465 4.941 4.470 0.009 0.000 0.269 175 S C -1.940 172.650 174.600 -0.017 0.000 1.292 175 S CA -0.972 57.234 58.200 0.011 0.000 1.010 175 S CB 0.943 64.155 63.200 0.020 0.000 0.944 175 S HN 0.601 nan 8.310 nan 0.000 0.536 176 P HA -0.078 nan 4.420 nan 0.000 0.217 176 P C 1.440 178.815 177.300 0.125 0.000 1.148 176 P CA 1.858 65.029 63.100 0.119 0.000 0.828 176 P CB -0.209 31.608 31.700 0.195 0.000 0.783 177 A N -0.405 122.457 122.820 0.069 0.000 1.930 177 A HA -0.237 4.088 4.320 0.009 0.000 0.217 177 A C 2.401 180.016 177.584 0.051 0.000 1.175 177 A CA 1.808 53.878 52.037 0.055 0.000 0.627 177 A CB -1.306 17.716 19.000 0.037 0.000 0.815 177 A HN 0.140 nan 8.150 nan 0.000 0.443 178 Q N 0.085 119.912 119.800 0.044 0.000 2.119 178 Q HA 0.008 4.353 4.340 0.009 0.000 0.201 178 Q C 1.961 177.996 176.000 0.058 0.000 0.972 178 Q CA 2.040 57.867 55.803 0.040 0.000 0.847 178 Q CB -0.621 28.133 28.738 0.027 0.000 0.903 178 Q HN 0.524 nan 8.270 nan 0.000 0.433 179 A N 0.430 123.300 122.820 0.084 0.000 1.940 179 A HA -0.099 4.227 4.320 0.009 0.000 0.219 179 A C 2.300 179.951 177.584 0.111 0.000 1.176 179 A CA 1.942 54.057 52.037 0.129 0.000 0.631 179 A CB -1.187 17.960 19.000 0.245 0.000 0.814 179 A HN 0.556 nan 8.150 nan 0.000 0.446 180 A N -0.724 122.154 122.820 0.096 0.000 1.969 180 A HA -0.086 4.239 4.320 0.009 0.000 0.218 180 A C 1.906 179.516 177.584 0.044 0.000 1.169 180 A CA 1.540 53.614 52.037 0.061 0.000 0.635 180 A CB -0.322 18.709 19.000 0.050 0.000 0.810 180 A HN 0.442 nan 8.150 nan 0.000 0.445 181 E N -0.362 119.864 120.200 0.043 0.000 2.106 181 E HA -0.113 4.243 4.350 0.009 0.000 0.192 181 E C 1.815 178.436 176.600 0.034 0.000 0.984 181 E CA 0.725 57.145 56.400 0.033 0.000 0.806 181 E CB -0.305 29.413 29.700 0.029 0.000 0.750 181 E HN 0.445 nan 8.360 nan 0.000 0.458 182 L N -0.055 121.194 121.223 0.044 0.000 2.095 182 L HA -0.077 4.269 4.340 0.009 0.000 0.204 182 L C 2.243 179.141 176.870 0.046 0.000 1.080 182 L CA 1.270 56.137 54.840 0.046 0.000 0.759 182 L CB -0.490 41.603 42.059 0.056 0.000 0.914 182 L HN 0.081 nan 8.230 nan 0.000 0.439 183 V N -4.025 115.919 119.914 0.050 0.000 3.432 183 V HA 0.731 4.856 4.120 0.009 0.000 0.298 183 V C 0.532 176.642 176.094 0.026 0.000 1.464 183 V CA 0.121 62.447 62.300 0.043 0.000 1.046 183 V CB -0.139 31.718 31.823 0.056 0.000 0.887 183 V HN 0.425 nan 8.190 nan 0.000 0.441 184 G N 0.435 109.249 108.800 0.024 0.000 2.911 184 G HA2 -0.089 3.877 3.960 0.009 0.000 0.686 184 G HA3 -0.089 3.877 3.960 0.009 0.000 0.686 184 G C -0.048 174.855 174.900 0.005 0.000 1.136 184 G CA 0.063 45.170 45.100 0.011 0.000 0.764 184 G HN 0.120 nan 8.290 nan 0.000 0.626 185 E N 0.572 120.773 120.200 0.003 0.000 2.051 185 E HA -0.123 4.232 4.350 0.009 0.000 0.192 185 E C 1.966 178.554 176.600 -0.020 0.000 0.991 185 E CA 1.768 58.167 56.400 -0.001 0.000 0.799 185 E CB 0.022 29.722 29.700 -0.000 0.000 0.748 185 E HN 0.617 nan 8.360 nan 0.000 0.449 186 D N 0.512 120.896 120.400 -0.027 0.000 2.084 186 D HA -0.136 4.509 4.640 0.009 0.000 0.196 186 D C 2.065 178.326 176.300 -0.066 0.000 0.985 186 D CA 0.465 54.439 54.000 -0.044 0.000 0.826 186 D CB -0.403 40.373 40.800 -0.039 0.000 0.978 186 D HN 0.059 nan 8.370 nan 0.000 0.456 187 L N 0.684 121.872 121.223 -0.058 0.000 2.012 187 L HA -0.157 4.189 4.340 0.009 0.000 0.210 187 L C 2.282 179.086 176.870 -0.110 0.000 1.073 187 L CA 1.720 56.513 54.840 -0.079 0.000 0.748 187 L CB -0.968 41.062 42.059 -0.048 0.000 0.891 187 L HN -0.046 nan 8.230 nan 0.000 0.431 188 S N -0.848 114.809 115.700 -0.073 0.000 2.382 188 S HA -0.256 4.220 4.470 0.009 0.000 0.228 188 S C 2.324 176.806 174.600 -0.197 0.000 1.027 188 S CA 1.444 59.594 58.200 -0.084 0.000 0.991 188 S CB -0.386 62.829 63.200 0.024 0.000 0.823 188 S HN 0.553 nan 8.310 nan 0.000 0.469 189 R N 0.319 120.733 120.500 -0.144 0.000 2.073 189 R HA 0.000 4.346 4.340 0.009 0.000 0.234 189 R C 2.637 178.802 176.300 -0.226 0.000 1.134 189 R CA 1.457 57.458 56.100 -0.165 0.000 0.952 189 R CB -0.201 30.041 30.300 -0.097 0.000 0.850 189 R HN 0.396 nan 8.270 nan 0.000 0.433 190 R N -0.300 120.074 120.500 -0.209 0.000 2.081 190 R HA -0.094 4.252 4.340 0.009 0.000 0.235 190 R C 2.312 178.402 176.300 -0.351 0.000 1.131 190 R CA 1.547 57.505 56.100 -0.236 0.000 0.960 190 R CB -0.355 29.826 30.300 -0.198 0.000 0.856 190 R HN 0.102 nan 8.270 nan 0.000 0.436 191 V N 1.066 120.735 119.914 -0.407 0.000 2.261 191 V HA -0.268 3.858 4.120 0.009 0.000 0.246 191 V C 2.464 178.176 176.094 -0.636 0.000 1.047 191 V CA 2.064 64.024 62.300 -0.566 0.000 1.015 191 V CB -0.766 30.810 31.823 -0.412 0.000 0.642 191 V HN 0.434 nan 8.190 nan 0.000 0.446 192 A N -0.553 121.782 122.820 -0.809 0.000 1.908 192 A HA -0.260 4.066 4.320 0.009 0.000 0.218 192 A C 2.172 179.507 177.584 -0.414 0.000 1.181 192 A CA 2.024 53.469 52.037 -0.987 0.000 0.627 192 A CB -0.488 17.872 19.000 -1.067 0.000 0.818 192 A HN 0.650 nan 8.150 nan 0.000 0.445 193 E N -0.856 119.155 120.200 -0.315 0.000 2.047 193 E HA -0.176 4.179 4.350 0.009 0.000 0.191 193 E C 2.002 178.501 176.600 -0.168 0.000 0.987 193 E CA 1.204 57.491 56.400 -0.187 0.000 0.799 193 E CB -0.295 29.309 29.700 -0.159 0.000 0.752 193 E HN 0.488 nan 8.360 nan 0.000 0.449 194 L N 1.286 122.360 121.223 -0.249 0.000 2.017 194 L HA -0.153 4.192 4.340 0.009 0.000 0.208 194 L C 2.260 179.043 176.870 -0.146 0.000 1.073 194 L CA 2.116 56.812 54.840 -0.240 0.000 0.745 194 L CB -0.766 41.049 42.059 -0.407 0.000 0.894 194 L HN 0.041 nan 8.230 nan 0.000 0.432 195 A N -1.043 121.698 122.820 -0.131 0.000 1.892 195 A HA -0.200 4.126 4.320 0.009 0.000 0.218 195 A C 2.289 180.017 177.584 0.240 0.000 1.188 195 A CA 2.348 54.479 52.037 0.157 0.000 0.631 195 A CB -1.262 17.942 19.000 0.340 0.000 0.822 195 A HN 0.329 nan 8.150 nan 0.000 0.447 196 V N 0.047 120.043 119.914 0.137 0.000 2.343 196 V HA -0.285 3.840 4.120 0.009 0.000 0.247 196 V C 2.544 178.749 176.094 0.186 0.000 1.051 196 V CA 2.485 64.888 62.300 0.172 0.000 1.036 196 V CB -0.681 31.192 31.823 0.082 0.000 0.654 196 V HN 0.695 nan 8.190 nan 0.000 0.451 197 K N -0.094 120.358 120.400 0.087 0.000 2.009 197 K HA -0.174 4.152 4.320 0.009 0.000 0.210 197 K C 2.128 178.782 176.600 0.089 0.000 1.049 197 K CA 1.697 58.022 56.287 0.063 0.000 0.929 197 K CB -0.267 32.233 32.500 0.000 0.000 0.714 197 K HN 0.375 nan 8.250 nan 0.000 0.440 198 L N -0.136 121.133 121.223 0.076 0.000 2.012 198 L HA -0.224 4.121 4.340 0.009 0.000 0.210 198 L C 2.543 179.531 176.870 0.197 0.000 1.073 198 L CA 1.608 56.492 54.840 0.074 0.000 0.748 198 L CB -0.743 41.246 42.059 -0.115 0.000 0.891 198 L HN 0.316 nan 8.230 nan 0.000 0.431 199 Y N 0.694 121.133 120.300 0.232 0.000 2.128 199 Y HA -0.297 4.260 4.550 0.010 0.000 0.284 199 Y C 2.814 178.779 175.900 0.108 0.000 1.154 199 Y CA 1.968 60.196 58.100 0.213 0.000 1.149 199 Y CB -0.283 38.309 38.460 0.220 0.000 0.976 199 Y HN 0.040 nan 8.280 nan 0.000 0.505 200 S N 0.247 115.999 115.700 0.088 0.000 2.382 200 S HA -0.224 4.252 4.470 0.009 0.000 0.228 200 S C 1.992 176.566 174.600 -0.043 0.000 1.027 200 S CA 1.586 59.776 58.200 -0.018 0.000 0.991 200 S CB -0.376 62.891 63.200 0.112 0.000 0.823 200 S HN 0.500 nan 8.310 nan 0.000 0.469 201 K N 0.427 120.854 120.400 0.044 0.000 2.025 201 K HA -0.097 4.228 4.320 0.009 0.000 0.207 201 K C 2.132 178.864 176.600 0.220 0.000 1.049 201 K CA 1.627 57.997 56.287 0.139 0.000 0.933 201 K CB -0.312 32.282 32.500 0.157 0.000 0.714 201 K HN 0.368 nan 8.250 nan 0.000 0.438 202 C N 1.283 120.645 119.300 0.102 0.000 2.457 202 C HA 0.021 4.486 4.460 0.009 0.000 0.278 202 C C 2.579 177.504 174.990 -0.108 0.000 1.309 202 C CA 0.366 59.383 59.018 -0.002 0.000 1.735 202 C CB -0.484 26.996 27.740 -0.434 0.000 1.992 202 C HN 0.536 nan 8.230 nan 0.000 0.493 203 K N 1.356 121.545 120.400 -0.352 0.000 2.057 203 K HA -0.182 4.144 4.320 0.009 0.000 0.207 203 K C 1.410 177.923 176.600 -0.145 0.000 1.049 203 K CA 1.906 57.957 56.287 -0.394 0.000 0.931 203 K CB -0.563 31.471 32.500 -0.777 0.000 0.714 203 K HN 0.393 nan 8.250 nan 0.000 0.440 204 D N -0.333 120.036 120.400 -0.052 0.000 2.097 204 D HA -0.182 4.463 4.640 0.009 0.000 0.195 204 D C 1.816 178.165 176.300 0.082 0.000 0.989 204 D CA 1.081 55.100 54.000 0.032 0.000 0.827 204 D CB -0.446 40.398 40.800 0.075 0.000 0.966 204 D HN 0.312 nan 8.370 nan 0.000 0.456 205 Y N 1.431 121.759 120.300 0.046 0.000 2.163 205 Y HA -0.137 4.418 4.550 0.009 0.000 0.288 205 Y C 2.226 178.120 175.900 -0.010 0.000 1.136 205 Y CA 1.821 59.961 58.100 0.066 0.000 1.147 205 Y CB -0.338 38.197 38.460 0.125 0.000 0.987 205 Y HN -0.057 nan 8.280 nan 0.000 0.509 206 A N 0.470 123.267 122.820 -0.038 0.000 1.902 206 A HA -0.204 4.122 4.320 0.009 0.000 0.217 206 A C 2.304 179.725 177.584 -0.273 0.000 1.181 206 A CA 1.879 53.794 52.037 -0.202 0.000 0.623 206 A CB -0.763 18.148 19.000 -0.149 0.000 0.818 206 A HN 0.526 nan 8.150 nan 0.000 0.443 207 K N -0.327 119.957 120.400 -0.193 0.000 2.097 207 K HA -0.188 4.138 4.320 0.009 0.000 0.206 207 K C 2.100 178.613 176.600 -0.145 0.000 1.049 207 K CA 1.433 57.625 56.287 -0.158 0.000 0.933 207 K CB -0.113 32.329 32.500 -0.096 0.000 0.717 207 K HN 0.539 nan 8.250 nan 0.000 0.442 208 E N 0.999 121.105 120.200 -0.156 0.000 2.153 208 E HA -0.202 4.153 4.350 0.009 0.000 0.194 208 E C 1.098 177.577 176.600 -0.202 0.000 0.988 208 E CA 1.173 57.483 56.400 -0.149 0.000 0.811 208 E CB 0.196 29.819 29.700 -0.127 0.000 0.746 208 E HN 0.134 nan 8.360 nan 0.000 0.466 209 K N -0.735 119.479 120.400 -0.310 0.000 2.459 209 K HA 0.049 4.375 4.320 0.009 0.000 0.193 209 K C 1.215 177.693 176.600 -0.203 0.000 1.030 209 K CA 0.793 56.901 56.287 -0.299 0.000 1.026 209 K CB 0.526 32.759 32.500 -0.446 0.000 0.809 209 K HN 0.339 nan 8.250 nan 0.000 0.504 210 G N 1.280 109.975 108.800 -0.174 0.000 2.168 210 G HA2 -0.193 3.773 3.960 0.009 0.000 0.197 210 G HA3 -0.193 3.773 3.960 0.009 0.000 0.197 210 G C 0.025 174.852 174.900 -0.122 0.000 0.997 210 G CA -0.400 44.635 45.100 -0.108 0.000 0.658 210 G HN 0.224 nan 8.290 nan 0.000 0.513 211 I N 1.483 121.912 120.570 -0.235 0.000 2.406 211 I HA 0.470 4.645 4.170 0.009 0.000 0.290 211 I C 0.289 176.202 176.117 -0.340 0.000 0.999 211 I CA -1.078 60.019 61.300 -0.339 0.000 1.124 211 I CB 1.759 39.380 38.000 -0.632 0.000 1.289 211 I HN -0.051 nan 8.210 nan 0.000 0.441 212 I N 7.037 127.444 120.570 -0.273 0.000 2.312 212 I HA 0.271 4.447 4.170 0.009 0.000 0.291 212 I C -0.016 175.824 176.117 -0.462 0.000 1.031 212 I CA -0.329 60.768 61.300 -0.338 0.000 1.293 212 I CB 0.726 38.514 38.000 -0.353 0.000 1.403 212 I HN 0.373 nan 8.210 nan 0.000 0.484 213 I N 6.596 126.902 120.570 -0.440 0.000 2.278 213 I HA 0.156 4.331 4.170 0.009 0.000 0.296 213 I C 1.398 177.365 176.117 -0.251 0.000 1.121 213 I CA -0.035 61.050 61.300 -0.359 0.000 1.267 213 I CB 1.217 39.039 38.000 -0.296 0.000 1.447 213 I HN 0.728 nan 8.210 nan 0.000 0.509 214 A N 5.311 127.763 122.820 -0.614 0.000 1.930 214 A HA -0.098 4.228 4.320 0.009 0.000 0.217 214 A C 0.475 177.992 177.584 -0.112 0.000 1.175 214 A CA 1.543 53.170 52.037 -0.683 0.000 0.627 214 A CB -0.335 17.645 19.000 -1.700 0.000 0.815 214 A HN 0.841 nan 8.150 nan 0.000 0.443 215 D N -5.435 114.884 120.400 -0.135 0.000 2.725 215 D HA 0.536 5.181 4.640 0.009 0.000 0.292 215 D C -0.638 175.582 176.300 -0.133 0.000 1.288 215 D CA 0.008 53.923 54.000 -0.143 0.000 0.784 215 D CB 0.675 41.395 40.800 -0.133 0.000 1.308 215 D HN -0.037 nan 8.370 nan 0.000 0.429 216 T N -1.320 113.092 114.554 -0.236 0.000 2.885 216 T HA 0.527 4.883 4.350 0.009 0.000 0.322 216 T C -1.963 172.492 174.700 -0.407 0.000 1.387 216 T CA -0.889 61.011 62.100 -0.333 0.000 1.041 216 T CB 1.405 69.987 68.868 -0.478 0.000 1.287 216 T HN 0.616 nan 8.240 nan 0.000 0.491 217 K N 3.235 123.405 120.400 -0.383 0.000 2.367 217 K HA 0.597 4.922 4.320 0.009 0.000 0.263 217 K C -1.247 175.157 176.600 -0.327 0.000 1.000 217 K CA -0.567 55.560 56.287 -0.267 0.000 0.891 217 K CB 0.374 32.795 32.500 -0.132 0.000 1.117 217 K HN 0.346 nan 8.250 nan 0.000 0.443 218 F N 1.779 121.672 119.950 -0.095 0.000 2.399 218 F HA 0.345 4.877 4.527 0.008 0.000 0.328 218 F C 0.525 176.183 175.800 -0.237 0.000 1.084 218 F CA -0.626 57.217 58.000 -0.262 0.000 1.053 218 F CB 1.382 40.097 39.000 -0.476 0.000 1.209 218 F HN 0.489 nan 8.300 nan 0.000 0.502 219 E N 1.418 121.556 120.200 -0.103 0.000 2.199 219 E HA 0.507 4.863 4.350 0.009 0.000 0.269 219 E C -1.814 174.622 176.600 -0.272 0.000 0.899 219 E CA -0.481 55.872 56.400 -0.078 0.000 0.772 219 E CB 1.122 30.833 29.700 0.018 0.000 1.155 219 E HN 0.384 nan 8.360 nan 0.000 0.408 220 F N 1.163 121.156 119.950 0.071 0.000 2.561 220 F HA 0.666 5.197 4.527 0.007 0.000 0.321 220 F C 0.781 176.590 175.800 0.014 0.000 1.065 220 F CA -0.325 57.681 58.000 0.010 0.000 0.934 220 F CB 2.315 41.304 39.000 -0.019 0.000 1.215 220 F HN 0.519 nan 8.300 nan 0.000 0.471 221 G N 0.874 109.796 108.800 0.202 0.000 2.788 221 G HA2 0.736 4.701 3.960 0.009 0.000 0.293 221 G HA3 0.736 4.701 3.960 0.009 0.000 0.293 221 G C -1.977 172.952 174.900 0.048 0.000 1.305 221 G CA -0.817 44.355 45.100 0.121 0.000 1.005 221 G HN 0.692 nan 8.290 nan 0.000 0.496 222 I N -0.021 120.567 120.570 0.031 0.000 2.569 222 I HA 0.335 4.510 4.170 0.009 0.000 0.290 222 I C -1.554 174.563 176.117 -0.000 0.000 1.088 222 I CA -0.846 60.444 61.300 -0.016 0.000 1.047 222 I CB 2.319 40.318 38.000 -0.002 0.000 1.237 222 I HN 0.368 nan 8.210 nan 0.000 0.421 223 D N 6.872 127.239 120.400 -0.056 0.000 2.441 223 D HA 0.095 4.740 4.640 0.009 0.000 0.221 223 D C 0.920 177.225 176.300 0.008 0.000 1.156 223 D CA -0.143 53.867 54.000 0.018 0.000 0.896 223 D CB 1.020 41.801 40.800 -0.031 0.000 1.028 223 D HN 0.718 nan 8.370 nan 0.000 0.509 224 E N 2.695 122.912 120.200 0.028 0.000 2.358 224 E HA -0.171 4.184 4.350 0.009 0.000 0.195 224 E C 1.327 177.930 176.600 0.006 0.000 1.010 224 E CA 0.434 56.840 56.400 0.011 0.000 0.856 224 E CB -0.152 29.558 29.700 0.018 0.000 0.795 224 E HN 0.406 nan 8.360 nan 0.000 0.504 225 K N 1.464 121.871 120.400 0.012 0.000 2.439 225 K HA -0.036 4.290 4.320 0.009 0.000 0.197 225 K C 1.360 177.956 176.600 -0.006 0.000 1.041 225 K CA 1.547 57.836 56.287 0.004 0.000 0.970 225 K CB 0.061 32.565 32.500 0.006 0.000 0.773 225 K HN 0.160 nan 8.250 nan 0.000 0.479 226 T N -2.745 111.802 114.554 -0.011 0.000 3.332 226 T HA 0.085 4.441 4.350 0.009 0.000 0.304 226 T C -0.209 174.472 174.700 -0.031 0.000 0.971 226 T CA -0.673 61.414 62.100 -0.022 0.000 0.954 226 T CB -0.564 68.288 68.868 -0.026 0.000 1.175 226 T HN 0.355 nan 8.240 nan 0.000 0.519 227 N N 1.883 120.566 118.700 -0.028 0.000 2.750 227 N HA -0.215 4.530 4.740 0.009 0.000 0.307 227 N C -0.867 174.611 175.510 -0.053 0.000 1.174 227 N CA 1.175 54.203 53.050 -0.037 0.000 0.751 227 N CB -0.246 38.219 38.487 -0.035 0.000 1.005 227 N HN 0.837 nan 8.380 nan 0.000 0.570 228 E N 3.183 123.345 120.200 -0.065 0.000 2.343 228 E HA 0.208 4.563 4.350 0.009 0.000 0.286 228 E C -0.643 175.896 176.600 -0.102 0.000 0.915 228 E CA -0.802 55.548 56.400 -0.083 0.000 0.784 228 E CB 0.884 30.537 29.700 -0.079 0.000 1.251 228 E HN 0.250 nan 8.360 nan 0.000 0.407 229 I N 4.693 125.192 120.570 -0.119 0.000 2.496 229 I HA 0.188 4.364 4.170 0.009 0.000 0.285 229 I C 0.133 176.207 176.117 -0.073 0.000 1.080 229 I CA -0.293 60.931 61.300 -0.126 0.000 1.404 229 I CB 0.145 37.996 38.000 -0.248 0.000 1.403 229 I HN 0.453 nan 8.210 nan 0.000 0.539 230 I N 6.902 127.456 120.570 -0.025 0.000 2.378 230 I HA 0.227 4.402 4.170 0.009 0.000 0.291 230 I C -0.077 176.127 176.117 0.145 0.000 0.992 230 I CA -1.124 60.154 61.300 -0.035 0.000 1.154 230 I CB 1.393 39.217 38.000 -0.293 0.000 1.315 230 I HN 0.293 nan 8.210 nan 0.000 0.448 231 L N 8.716 130.028 121.223 0.148 0.000 2.433 231 L HA 0.313 4.658 4.340 0.009 0.000 0.275 231 L C 0.241 177.087 176.870 -0.040 0.000 1.128 231 L CA 0.447 55.328 54.840 0.067 0.000 0.875 231 L CB 0.430 42.566 42.059 0.128 0.000 1.171 231 L HN 0.513 nan 8.230 nan 0.000 0.463 232 V N 1.804 121.590 119.914 -0.214 0.000 3.285 232 V HA 0.731 4.857 4.120 0.009 0.000 0.302 232 V C 0.303 176.260 176.094 -0.228 0.000 1.247 232 V CA -0.420 61.529 62.300 -0.585 0.000 1.035 232 V CB 0.822 32.435 31.823 -0.350 0.000 1.223 232 V HN 0.847 nan 8.190 nan 0.000 0.475 233 D N 0.131 120.517 120.400 -0.023 0.000 4.105 233 D HA -0.216 4.429 4.640 0.009 0.000 0.289 233 D C 0.038 176.551 176.300 0.355 0.000 2.261 233 D CA 1.773 55.982 54.000 0.349 0.000 1.093 233 D CB -0.311 40.600 40.800 0.184 0.000 1.035 233 D HN 1.229 nan 8.370 nan 0.000 1.218 234 E N -0.985 119.362 120.200 0.245 0.000 2.349 234 E HA 0.491 4.846 4.350 0.009 0.000 0.265 234 E C -0.768 175.836 176.600 0.006 0.000 1.064 234 E CA -0.906 55.584 56.400 0.151 0.000 0.886 234 E CB 1.281 31.050 29.700 0.116 0.000 1.036 234 E HN 0.191 nan 8.360 nan 0.000 0.413 235 V N 4.349 124.222 119.914 -0.070 0.000 2.483 235 V HA 0.150 4.275 4.120 0.009 0.000 0.297 235 V C 0.144 176.187 176.094 -0.084 0.000 1.027 235 V CA -0.881 61.344 62.300 -0.125 0.000 0.855 235 V CB 0.898 32.498 31.823 -0.371 0.000 0.995 235 V HN 0.814 nan 8.190 nan 0.000 0.424 236 L N 3.623 124.713 121.223 -0.222 0.000 3.762 236 L HA -0.187 4.159 4.340 0.009 0.000 0.460 236 L C 0.786 177.716 176.870 0.101 0.000 1.255 236 L CA 1.057 55.719 54.840 -0.296 0.000 0.783 236 L CB -1.441 40.016 42.059 -1.004 0.000 1.600 236 L HN 0.973 nan 8.230 nan 0.000 0.862 237 T N -4.576 109.986 114.554 0.013 0.000 2.936 237 T HA 0.601 4.957 4.350 0.009 0.000 0.282 237 T C -1.720 172.643 174.700 -0.562 0.000 1.003 237 T CA -1.734 60.324 62.100 -0.071 0.000 1.005 237 T CB 1.880 70.734 68.868 -0.024 0.000 1.097 237 T HN -0.126 nan 8.240 nan 0.000 0.532 238 P HA 0.074 nan 4.420 nan 0.000 0.230 238 P C 0.521 177.614 177.300 -0.345 0.000 1.158 238 P CA 0.629 63.178 63.100 -0.918 0.000 0.769 238 P CB 0.047 31.431 31.700 -0.527 0.000 0.807 239 D N -1.136 119.138 120.400 -0.209 0.000 2.183 239 D HA -0.059 4.586 4.640 0.009 0.000 0.205 239 D C 1.882 178.105 176.300 -0.128 0.000 0.962 239 D CA 1.315 55.243 54.000 -0.120 0.000 0.849 239 D CB -0.374 40.375 40.800 -0.085 0.000 0.978 239 D HN 0.201 nan 8.370 nan 0.000 0.488 240 S N -1.157 114.451 115.700 -0.154 0.000 2.548 240 S HA 0.196 4.672 4.470 0.009 0.000 0.215 240 S C 0.676 175.170 174.600 -0.177 0.000 0.976 240 S CA -0.312 57.800 58.200 -0.148 0.000 0.908 240 S CB 0.399 63.512 63.200 -0.145 0.000 0.781 240 S HN -0.065 nan 8.310 nan 0.000 0.519 241 S N 0.276 115.863 115.700 -0.187 0.000 2.651 241 S HA 0.535 5.010 4.470 0.009 0.000 0.279 241 S C -1.033 173.495 174.600 -0.119 0.000 1.148 241 S CA -1.071 57.047 58.200 -0.136 0.000 0.837 241 S CB 1.390 64.580 63.200 -0.017 0.000 1.138 241 S HN 0.253 nan 8.310 nan 0.000 0.478 242 R N 0.735 121.178 120.500 -0.096 0.000 2.198 242 R HA 0.411 4.756 4.340 0.009 0.000 0.339 242 R C -1.433 174.808 176.300 -0.099 0.000 1.020 242 R CA -0.252 55.760 56.100 -0.147 0.000 0.864 242 R CB 0.286 30.401 30.300 -0.309 0.000 1.105 242 R HN 0.371 nan 8.270 nan 0.000 0.463 243 F N 3.051 122.858 119.950 -0.240 0.000 2.404 243 F HA 0.345 4.877 4.527 0.009 0.000 0.345 243 F C -0.110 175.716 175.800 0.043 0.000 1.110 243 F CA -1.009 56.873 58.000 -0.196 0.000 1.130 243 F CB 0.804 39.711 39.000 -0.155 0.000 1.129 243 F HN 0.309 nan 8.300 nan 0.000 0.500 244 W N 2.258 123.585 121.300 0.045 0.000 2.844 244 W HA 0.247 4.913 4.660 0.010 0.000 0.340 244 W C -0.052 176.512 176.519 0.076 0.000 1.093 244 W CA -1.476 55.909 57.345 0.067 0.000 1.212 244 W CB 0.911 30.343 29.460 -0.046 0.000 1.422 244 W HN 0.276 nan 8.180 nan 0.000 0.515 245 N N 1.042 120.002 118.700 0.433 0.000 2.438 245 N HA 0.026 4.771 4.740 0.009 0.000 0.267 245 N C 1.160 176.773 175.510 0.172 0.000 1.222 245 N CA 0.775 54.005 53.050 0.300 0.000 0.930 245 N CB 1.198 39.809 38.487 0.206 0.000 1.083 245 N HN 0.629 nan 8.380 nan 0.000 0.476 246 G N 3.043 111.899 108.800 0.094 0.000 2.408 246 G HA2 -0.173 3.793 3.960 0.009 0.000 0.217 246 G HA3 -0.173 3.793 3.960 0.009 0.000 0.217 246 G C 1.306 176.255 174.900 0.082 0.000 1.150 246 G CA 0.831 45.957 45.100 0.042 0.000 0.776 246 G HN 0.706 nan 8.290 nan 0.000 0.542 247 A N 1.030 123.891 122.820 0.068 0.000 1.969 247 A HA 0.073 4.398 4.320 0.009 0.000 0.218 247 A C 2.421 180.043 177.584 0.063 0.000 1.169 247 A CA 2.099 54.171 52.037 0.057 0.000 0.635 247 A CB -0.365 18.657 19.000 0.036 0.000 0.810 247 A HN 0.734 nan 8.150 nan 0.000 0.445 248 S N -1.893 113.846 115.700 0.066 0.000 2.582 248 S HA 0.216 4.692 4.470 0.009 0.000 0.234 248 S C 0.120 174.734 174.600 0.023 0.000 0.961 248 S CA -0.612 57.605 58.200 0.028 0.000 0.953 248 S CB -0.675 62.526 63.200 0.001 0.000 0.800 248 S HN 0.407 nan 8.310 nan 0.000 0.471 249 Y N 2.942 123.203 120.300 -0.066 0.000 2.544 249 Y HA 0.442 4.997 4.550 0.009 0.000 0.330 249 Y C 0.007 175.839 175.900 -0.112 0.000 1.136 249 Y CA -0.229 57.806 58.100 -0.109 0.000 1.417 249 Y CB 0.339 38.776 38.460 -0.039 0.000 1.229 249 Y HN 0.264 nan 8.280 nan 0.000 0.532 250 K N 5.817 125.799 120.400 -0.696 0.000 2.652 250 K HA 0.470 4.796 4.320 0.009 0.000 0.249 250 K C -1.836 174.351 176.600 -0.687 0.000 0.986 250 K CA -0.659 55.260 56.287 -0.614 0.000 0.867 250 K CB 1.082 33.388 32.500 -0.323 0.000 1.201 250 K HN 0.541 nan 8.250 nan 0.000 0.450 251 V N 2.880 122.388 119.914 -0.677 0.000 2.843 251 V HA 0.322 4.447 4.120 0.009 0.000 0.305 251 V C 1.393 177.297 176.094 -0.316 0.000 1.065 251 V CA 1.439 63.465 62.300 -0.458 0.000 1.116 251 V CB 1.071 32.716 31.823 -0.297 0.000 0.968 251 V HN 1.098 nan 8.190 nan 0.000 0.487 252 G N 2.818 111.436 108.800 -0.303 0.000 2.163 252 G HA2 -0.133 3.832 3.960 0.009 0.000 0.213 252 G HA3 -0.133 3.832 3.960 0.009 0.000 0.213 252 G C -0.101 174.664 174.900 -0.225 0.000 0.991 252 G CA 0.224 45.191 45.100 -0.222 0.000 0.653 252 G HN 1.020 nan 8.290 nan 0.000 0.518 253 E N -0.653 119.365 120.200 -0.303 0.000 2.437 253 E HA 0.627 4.982 4.350 0.009 0.000 0.280 253 E C -0.085 176.314 176.600 -0.335 0.000 1.044 253 E CA -0.417 55.827 56.400 -0.260 0.000 0.826 253 E CB 0.615 30.191 29.700 -0.206 0.000 1.358 253 E HN 0.754 nan 8.360 nan 0.000 0.459 254 S N 0.991 116.537 115.700 -0.256 0.000 2.580 254 S HA 0.215 4.691 4.470 0.009 0.000 0.274 254 S C -0.004 174.387 174.600 -0.348 0.000 1.329 254 S CA -0.793 57.247 58.200 -0.265 0.000 1.036 254 S CB 0.869 63.997 63.200 -0.119 0.000 0.919 254 S HN 0.454 nan 8.310 nan 0.000 0.515 255 Q N 1.433 120.916 119.800 -0.528 0.000 2.214 255 Q HA 0.405 4.751 4.340 0.009 0.000 0.251 255 Q C -0.737 175.087 176.000 -0.293 0.000 0.936 255 Q CA -0.647 54.778 55.803 -0.629 0.000 0.894 255 Q CB 0.655 28.488 28.738 -1.508 0.000 1.252 255 Q HN 0.677 nan 8.270 nan 0.000 0.448 256 D N 0.915 121.220 120.400 -0.158 0.000 2.443 256 D HA -0.022 4.623 4.640 0.009 0.000 0.239 256 D C 0.077 176.451 176.300 0.123 0.000 1.136 256 D CA 0.231 54.226 54.000 -0.009 0.000 0.879 256 D CB 0.664 41.465 40.800 0.002 0.000 1.195 256 D HN 0.350 nan 8.370 nan 0.000 0.443 257 S N 2.319 118.114 115.700 0.158 0.000 2.498 257 S HA -0.055 4.420 4.470 0.009 0.000 0.281 257 S C 1.132 175.859 174.600 0.212 0.000 1.265 257 S CA -0.435 57.904 58.200 0.232 0.000 1.071 257 S CB 0.013 63.292 63.200 0.131 0.000 0.894 257 S HN 0.434 nan 8.310 nan 0.000 0.491 258 Y N 4.593 124.998 120.300 0.174 0.000 2.151 258 Y HA -0.208 4.347 4.550 0.009 0.000 0.284 258 Y C 2.038 177.938 175.900 -0.001 0.000 1.166 258 Y CA 2.693 60.863 58.100 0.117 0.000 1.163 258 Y CB -0.005 38.578 38.460 0.205 0.000 0.974 258 Y HN 0.878 nan 8.280 nan 0.000 0.511 259 D N -1.484 119.001 120.400 0.143 0.000 2.324 259 D HA -0.041 4.605 4.640 0.009 0.000 0.212 259 D C 1.243 177.445 176.300 -0.164 0.000 0.984 259 D CA 0.724 54.626 54.000 -0.163 0.000 0.885 259 D CB -0.333 40.263 40.800 -0.340 0.000 0.996 259 D HN 0.342 nan 8.370 nan 0.000 0.505 260 K N -0.452 119.930 120.400 -0.029 0.000 2.358 260 K HA 0.117 4.442 4.320 0.009 0.000 0.200 260 K C 1.661 178.292 176.600 0.052 0.000 1.030 260 K CA -0.122 56.170 56.287 0.008 0.000 1.097 260 K CB 0.789 33.288 32.500 -0.001 0.000 0.862 260 K HN -0.108 nan 8.250 nan 0.000 0.534 261 Q N 0.548 120.389 119.800 0.068 0.000 2.119 261 Q HA -0.092 4.253 4.340 0.009 0.000 0.201 261 Q C 1.458 177.545 176.000 0.144 0.000 0.972 261 Q CA 1.492 57.351 55.803 0.093 0.000 0.847 261 Q CB -0.182 28.604 28.738 0.081 0.000 0.903 261 Q HN 0.231 nan 8.270 nan 0.000 0.433 262 F N -0.176 119.775 119.950 0.002 0.000 2.095 262 F HA -0.212 4.320 4.527 0.009 0.000 0.298 262 F C 1.804 177.658 175.800 0.090 0.000 1.104 262 F CA 1.419 59.434 58.000 0.026 0.000 1.232 262 F CB -0.535 38.453 39.000 -0.020 0.000 0.987 262 F HN 0.277 nan 8.300 nan 0.000 0.475 263 L N 0.575 121.920 121.223 0.203 0.000 1.994 263 L HA -0.157 4.189 4.340 0.009 0.000 0.208 263 L C 2.446 179.450 176.870 0.224 0.000 1.071 263 L CA 1.763 56.716 54.840 0.188 0.000 0.745 263 L CB -0.885 41.271 42.059 0.162 0.000 0.892 263 L HN 0.017 nan 8.230 nan 0.000 0.431 264 R N -0.267 120.334 120.500 0.167 0.000 2.096 264 R HA -0.197 4.148 4.340 0.009 0.000 0.240 264 R C 1.955 178.389 176.300 0.222 0.000 1.139 264 R CA 1.804 58.038 56.100 0.223 0.000 0.952 264 R CB -0.625 29.736 30.300 0.102 0.000 0.854 264 R HN 0.471 nan 8.270 nan 0.000 0.436 265 D N -0.686 119.782 120.400 0.114 0.000 2.144 265 D HA -0.195 4.451 4.640 0.009 0.000 0.199 265 D C 1.406 177.721 176.300 0.026 0.000 0.984 265 D CA 0.864 54.887 54.000 0.038 0.000 0.834 265 D CB -0.317 40.461 40.800 -0.037 0.000 0.955 265 D HN 0.309 nan 8.370 nan 0.000 0.465 266 W N 1.310 122.530 121.300 -0.133 0.000 2.381 266 W HA -0.078 4.587 4.660 0.009 0.000 0.301 266 W C 1.962 178.455 176.519 -0.043 0.000 1.205 266 W CA 1.071 58.345 57.345 -0.119 0.000 1.285 266 W CB -0.408 28.968 29.460 -0.139 0.000 1.133 266 W HN -0.083 nan 8.180 nan 0.000 0.521 267 L N 0.194 121.439 121.223 0.038 0.000 2.017 267 L HA -0.256 4.090 4.340 0.009 0.000 0.208 267 L C 2.843 179.565 176.870 -0.247 0.000 1.073 267 L CA 2.214 56.971 54.840 -0.139 0.000 0.745 267 L CB -1.635 40.527 42.059 0.173 0.000 0.894 267 L HN 0.132 nan 8.230 nan 0.000 0.432 268 T N -2.325 112.147 114.554 -0.136 0.000 2.746 268 T HA -0.156 4.199 4.350 0.009 0.000 0.267 268 T C 1.915 176.498 174.700 -0.196 0.000 1.039 268 T CA 0.963 62.958 62.100 -0.175 0.000 1.142 268 T CB -0.508 68.308 68.868 -0.088 0.000 0.866 268 T HN 0.307 nan 8.240 nan 0.000 0.444 269 A N 2.084 124.779 122.820 -0.207 0.000 2.125 269 A HA -0.022 4.304 4.320 0.009 0.000 0.219 269 A C 2.116 179.531 177.584 -0.282 0.000 1.156 269 A CA 1.228 53.138 52.037 -0.213 0.000 0.671 269 A CB -0.477 18.410 19.000 -0.190 0.000 0.794 269 A HN 0.634 nan 8.150 nan 0.000 0.459 270 N N -0.615 117.839 118.700 -0.409 0.000 2.200 270 N HA 0.044 4.789 4.740 0.009 0.000 0.224 270 N C -0.604 174.721 175.510 -0.308 0.000 1.179 270 N CA -0.065 52.733 53.050 -0.420 0.000 0.877 270 N CB 0.543 38.596 38.487 -0.724 0.000 1.072 270 N HN 0.137 nan 8.380 nan 0.000 0.519 271 K N 0.761 121.007 120.400 -0.256 0.000 3.077 271 K HA -0.156 4.169 4.320 0.009 0.000 0.264 271 K C 0.452 176.934 176.600 -0.197 0.000 1.008 271 K CA 0.394 56.560 56.287 -0.201 0.000 0.740 271 K CB -1.849 30.561 32.500 -0.149 0.000 1.273 271 K HN 0.380 nan 8.250 nan 0.000 0.477 272 L N 0.346 121.426 121.223 -0.237 0.000 2.693 272 L HA 0.035 4.380 4.340 0.009 0.000 0.235 272 L C 0.737 177.531 176.870 -0.126 0.000 1.127 272 L CA -0.367 54.368 54.840 -0.174 0.000 0.914 272 L CB 0.017 41.946 42.059 -0.216 0.000 1.193 272 L HN 0.215 nan 8.230 nan 0.000 0.502 273 N N 1.563 120.128 118.700 -0.224 0.000 2.411 273 N HA -0.008 4.738 4.740 0.009 0.000 0.265 273 N C 1.086 176.489 175.510 -0.179 0.000 1.266 273 N CA 1.036 53.879 53.050 -0.345 0.000 0.889 273 N CB 0.918 38.852 38.487 -0.923 0.000 1.069 273 N HN 0.245 nan 8.380 nan 0.000 0.476 274 G N 0.434 109.230 108.800 -0.007 0.000 2.179 274 G HA2 -0.271 3.695 3.960 0.009 0.000 0.260 274 G HA3 -0.271 3.695 3.960 0.009 0.000 0.260 274 G C -0.203 174.714 174.900 0.029 0.000 0.977 274 G CA 0.252 45.376 45.100 0.039 0.000 0.641 274 G HN 0.599 nan 8.290 nan 0.000 0.533 275 V N 1.189 121.115 119.914 0.020 0.000 2.461 275 V HA 0.362 4.488 4.120 0.009 0.000 0.275 275 V C 0.760 176.882 176.094 0.046 0.000 1.047 275 V CA -0.565 61.746 62.300 0.019 0.000 0.955 275 V CB 1.189 33.010 31.823 -0.002 0.000 0.988 275 V HN 0.410 nan 8.190 nan 0.000 0.471 276 N N 2.629 121.353 118.700 0.039 0.000 2.503 276 N HA 0.475 5.221 4.740 0.009 0.000 0.267 276 N C 1.104 176.643 175.510 0.048 0.000 1.214 276 N CA 0.753 53.830 53.050 0.045 0.000 0.959 276 N CB 0.674 39.181 38.487 0.033 0.000 1.142 276 N HN 1.073 nan 8.380 nan 0.000 0.455 277 G N -0.627 108.205 108.800 0.053 0.000 2.160 277 G HA2 -0.244 3.721 3.960 0.009 0.000 0.251 277 G HA3 -0.244 3.721 3.960 0.009 0.000 0.251 277 G C -0.309 174.635 174.900 0.074 0.000 1.008 277 G CA -0.068 45.065 45.100 0.054 0.000 0.724 277 G HN 0.405 nan 8.290 nan 0.000 0.514 278 V N 0.876 120.850 119.914 0.099 0.000 2.432 278 V HA 0.349 4.474 4.120 0.009 0.000 0.271 278 V C 0.872 177.055 176.094 0.149 0.000 1.046 278 V CA -0.329 62.061 62.300 0.150 0.000 0.945 278 V CB 1.610 33.555 31.823 0.204 0.000 0.992 278 V HN 0.350 nan 8.190 nan 0.000 0.471 279 K N 5.793 126.277 120.400 0.140 0.000 2.248 279 K HA 0.462 4.788 4.320 0.009 0.000 0.281 279 K C -0.225 176.385 176.600 0.017 0.000 1.054 279 K CA -0.472 55.859 56.287 0.074 0.000 0.903 279 K CB 0.612 33.143 32.500 0.051 0.000 1.077 279 K HN 0.630 nan 8.250 nan 0.000 0.474 280 M N 5.865 125.412 119.600 -0.088 0.000 2.228 280 M HA 0.160 4.645 4.480 0.009 0.000 0.351 280 M C -1.963 174.120 176.300 -0.361 0.000 1.233 280 M CA -1.714 53.375 55.300 -0.353 0.000 1.129 280 M CB 0.491 32.961 32.600 -0.217 0.000 1.604 280 M HN 0.383 nan 8.290 nan 0.000 0.457 281 P HA 0.024 nan 4.420 nan 0.000 0.272 281 P C -0.065 177.101 177.300 -0.225 0.000 1.230 281 P CA -0.169 62.724 63.100 -0.345 0.000 0.788 281 P CB 0.543 31.987 31.700 -0.427 0.000 0.949 282 Q N 1.689 121.417 119.800 -0.120 0.000 2.096 282 Q HA -0.219 4.127 4.340 0.009 0.000 0.204 282 Q C 1.461 177.432 176.000 -0.049 0.000 0.982 282 Q CA 2.247 58.009 55.803 -0.067 0.000 0.850 282 Q CB -0.830 27.886 28.738 -0.036 0.000 0.901 282 Q HN 0.538 nan 8.270 nan 0.000 0.422 283 D N -0.391 119.985 120.400 -0.040 0.000 2.144 283 D HA -0.191 4.455 4.640 0.009 0.000 0.199 283 D C 1.625 177.978 176.300 0.088 0.000 0.984 283 D CA 1.076 55.091 54.000 0.025 0.000 0.834 283 D CB -0.293 40.547 40.800 0.066 0.000 0.955 283 D HN 0.330 nan 8.370 nan 0.000 0.465 284 I N 0.974 121.557 120.570 0.023 0.000 2.202 284 I HA -0.174 4.001 4.170 0.009 0.000 0.242 284 I C 2.808 178.957 176.117 0.054 0.000 1.091 284 I CA 0.452 61.807 61.300 0.093 0.000 1.368 284 I CB -1.052 36.816 38.000 -0.220 0.000 1.058 284 I HN -0.024 nan 8.210 nan 0.000 0.410 285 V N 1.490 121.388 119.914 -0.026 0.000 2.252 285 V HA -0.304 3.822 4.120 0.009 0.000 0.249 285 V C 2.274 178.373 176.094 0.007 0.000 1.056 285 V CA 2.142 64.439 62.300 -0.005 0.000 1.022 285 V CB -0.720 31.089 31.823 -0.023 0.000 0.641 285 V HN 0.335 nan 8.190 nan 0.000 0.445 286 D N -0.499 119.896 120.400 -0.009 0.000 2.117 286 D HA -0.169 4.477 4.640 0.009 0.000 0.197 286 D C 2.329 178.595 176.300 -0.057 0.000 0.987 286 D CA 1.332 55.321 54.000 -0.019 0.000 0.829 286 D CB -0.306 40.481 40.800 -0.021 0.000 0.961 286 D HN 0.233 nan 8.370 nan 0.000 0.460 287 R N 0.532 120.963 120.500 -0.115 0.000 2.075 287 R HA -0.026 4.319 4.340 0.009 0.000 0.232 287 R C 2.025 178.203 176.300 -0.202 0.000 1.126 287 R CA 1.572 57.510 56.100 -0.270 0.000 0.963 287 R CB -0.903 28.994 30.300 -0.672 0.000 0.858 287 R HN 0.050 nan 8.270 nan 0.000 0.435 288 T N 0.519 115.024 114.554 -0.081 0.000 2.708 288 T HA -0.131 4.224 4.350 0.009 0.000 0.266 288 T C 1.740 176.435 174.700 -0.008 0.000 1.037 288 T CA 1.547 63.616 62.100 -0.052 0.000 1.146 288 T CB -0.287 68.618 68.868 0.063 0.000 0.865 288 T HN 0.307 nan 8.240 nan 0.000 0.435 289 R N 1.029 121.571 120.500 0.070 0.000 2.083 289 R HA -0.100 4.246 4.340 0.009 0.000 0.237 289 R C 2.600 178.926 176.300 0.044 0.000 1.137 289 R CA 1.589 57.756 56.100 0.111 0.000 0.951 289 R CB -0.520 29.809 30.300 0.049 0.000 0.851 289 R HN 0.376 nan 8.270 nan 0.000 0.434 290 A N 1.112 123.922 122.820 -0.017 0.000 1.978 290 A HA -0.154 4.172 4.320 0.009 0.000 0.220 290 A C 1.973 179.529 177.584 -0.046 0.000 1.170 290 A CA 1.342 53.362 52.037 -0.028 0.000 0.636 290 A CB -0.333 18.628 19.000 -0.064 0.000 0.810 290 A HN 0.184 nan 8.150 nan 0.000 0.448 291 K N -1.106 119.222 120.400 -0.121 0.000 2.057 291 K HA -0.102 4.223 4.320 0.009 0.000 0.206 291 K C 1.768 178.331 176.600 -0.062 0.000 1.050 291 K CA 1.336 57.520 56.287 -0.172 0.000 0.935 291 K CB -0.550 31.756 32.500 -0.322 0.000 0.715 291 K HN 0.638 nan 8.250 nan 0.000 0.439 292 Y N 1.173 121.487 120.300 0.024 0.000 2.181 292 Y HA -0.112 4.443 4.550 0.009 0.000 0.288 292 Y C 2.277 178.171 175.900 -0.010 0.000 1.146 292 Y CA 0.910 59.015 58.100 0.008 0.000 1.164 292 Y CB -0.555 37.849 38.460 -0.093 0.000 0.982 292 Y HN -0.043 nan 8.280 nan 0.000 0.515 293 I N -0.298 120.311 120.570 0.064 0.000 2.163 293 I HA -0.302 3.873 4.170 0.009 0.000 0.243 293 I C 2.462 178.678 176.117 0.165 0.000 1.085 293 I CA 1.826 63.134 61.300 0.013 0.000 1.347 293 I CB -0.296 37.694 38.000 -0.017 0.000 1.044 293 I HN 0.134 nan 8.210 nan 0.000 0.408 294 E N 1.284 121.572 120.200 0.146 0.000 2.077 294 E HA -0.210 4.145 4.350 0.009 0.000 0.193 294 E C 2.101 178.821 176.600 0.201 0.000 0.989 294 E CA 1.718 58.215 56.400 0.162 0.000 0.800 294 E CB -0.201 29.572 29.700 0.121 0.000 0.746 294 E HN 0.428 nan 8.360 nan 0.000 0.452 295 A N -0.280 122.713 122.820 0.289 0.000 1.877 295 A HA -0.192 4.134 4.320 0.009 0.000 0.216 295 A C 2.258 179.903 177.584 0.103 0.000 1.186 295 A CA 1.662 53.821 52.037 0.203 0.000 0.620 295 A CB -1.141 18.044 19.000 0.309 0.000 0.822 295 A HN 0.545 nan 8.150 nan 0.000 0.443 296 Y N 0.908 121.229 120.300 0.035 0.000 2.097 296 Y HA -0.220 4.335 4.550 0.009 0.000 0.282 296 Y C 2.262 178.101 175.900 -0.103 0.000 1.152 296 Y CA 2.326 60.395 58.100 -0.051 0.000 1.136 296 Y CB -0.349 38.078 38.460 -0.055 0.000 0.975 296 Y HN 0.472 nan 8.280 nan 0.000 0.498 297 E N -0.876 119.273 120.200 -0.087 0.000 2.072 297 E HA -0.165 4.190 4.350 0.009 0.000 0.191 297 E C 2.076 178.542 176.600 -0.223 0.000 0.985 297 E CA 1.721 58.020 56.400 -0.169 0.000 0.801 297 E CB -0.224 29.511 29.700 0.059 0.000 0.750 297 E HN 0.479 nan 8.360 nan 0.000 0.452 298 T N 1.551 116.014 114.554 -0.152 0.000 2.708 298 T HA -0.103 4.252 4.350 0.009 0.000 0.266 298 T C 1.980 176.494 174.700 -0.311 0.000 1.037 298 T CA 0.865 62.860 62.100 -0.175 0.000 1.146 298 T CB -0.105 68.697 68.868 -0.109 0.000 0.865 298 T HN 0.071 nan 8.240 nan 0.000 0.435 299 L N 0.894 121.878 121.223 -0.399 0.000 2.162 299 L HA -0.001 4.344 4.340 0.009 0.000 0.205 299 L C 2.995 179.314 176.870 -0.919 0.000 1.086 299 L CA 1.391 55.900 54.840 -0.552 0.000 0.778 299 L CB -0.668 41.112 42.059 -0.464 0.000 0.928 299 L HN 0.417 nan 8.230 nan 0.000 0.446 300 T N -4.305 109.609 114.554 -1.067 0.000 3.044 300 T HA 0.160 4.516 4.350 0.009 0.000 0.255 300 T C 1.598 175.953 174.700 -0.576 0.000 1.073 300 T CA 0.677 61.987 62.100 -1.316 0.000 1.125 300 T CB 0.470 68.609 68.868 -1.215 0.000 0.908 300 T HN 0.415 nan 8.240 nan 0.000 0.480 301 G N 0.768 109.319 108.800 -0.415 0.000 2.179 301 G HA2 -0.248 3.718 3.960 0.009 0.000 0.260 301 G HA3 -0.248 3.718 3.960 0.009 0.000 0.260 301 G C 0.268 175.075 174.900 -0.156 0.000 0.977 301 G CA 0.233 45.215 45.100 -0.196 0.000 0.641 301 G HN 0.762 nan 8.290 nan 0.000 0.533 302 S N 0.225 115.778 115.700 -0.245 0.000 2.632 302 S HA 0.612 5.088 4.470 0.009 0.000 0.271 302 S C 0.206 174.765 174.600 -0.068 0.000 1.260 302 S CA -0.350 57.779 58.200 -0.118 0.000 1.010 302 S CB 1.225 64.393 63.200 -0.054 0.000 0.965 302 S HN 0.419 nan 8.310 nan 0.000 0.534 303 K N 1.827 122.199 120.400 -0.048 0.000 2.183 303 K HA 0.220 4.545 4.320 0.009 0.000 0.274 303 K C -0.759 175.832 176.600 -0.014 0.000 1.009 303 K CA -0.359 55.797 56.287 -0.218 0.000 0.888 303 K CB 0.706 32.829 32.500 -0.628 0.000 1.078 303 K HN 0.603 nan 8.250 nan 0.000 0.459 304 W N 3.478 124.727 121.300 -0.085 0.000 2.332 304 W HA 0.121 4.787 4.660 0.010 0.000 0.306 304 W C -0.579 175.903 176.519 -0.062 0.000 1.149 304 W CA -0.069 57.263 57.345 -0.022 0.000 1.271 304 W CB 0.610 30.096 29.460 0.042 0.000 1.243 304 W HN 0.814 nan 8.180 nan 0.000 0.459 305 S N 2.496 117.836 115.700 -0.599 0.000 2.765 305 S HA -0.273 4.202 4.470 0.009 0.000 0.266 305 S C -0.366 174.196 174.600 -0.062 0.000 1.302 305 S CA 1.886 59.839 58.200 -0.412 0.000 1.274 305 S CB -1.746 61.276 63.200 -0.297 0.000 1.559 305 S HN 0.919 nan 8.310 nan 0.000 0.658 306 H N 0.000 119.019 119.070 -0.085 0.000 2.539 306 H HA 0.000 4.562 4.556 0.009 0.000 0.296 306 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 306 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496